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 3ocr_1_B DATA FIRST_RESID 19 DATA SEQUENCE GSVRDRVSPQ EWEVRVKLAA AYRLAALKRW TDHIYTHFSA RVPGPDEHFL DATA SEQUENCE INAFGLLFDE ITASNLVKVD IDGTIVDDPT GLGINYAGYV IHSAIHAARH DATA SEQUENCE DLQAVLHTHT RDGIAVSAQK DGLLPISQHS IAFSGRVAYH GYEGIALDLS DATA SEQUENCE ERERLVADLG DKSVXILRNH GLLTGGVSVE HAIQQLHALE YACNIQIAAQ DATA SEQUENCE SAGNAELVFP PREVIAKVEE QAXXXXXGNG PGVARHWNAL IRELERSGTD DATA SEQUENCE YRD 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 19 G C 0.000 174.884 174.900 -0.026 0.000 0.946 19 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 20 S N 0.525 116.202 115.700 -0.038 0.000 2.564 20 S HA 0.134 4.600 4.470 -0.006 0.000 0.263 20 S C 1.750 176.334 174.600 -0.026 0.000 1.378 20 S CA 0.246 58.424 58.200 -0.036 0.000 0.996 20 S CB 1.182 64.338 63.200 -0.072 0.000 0.881 20 S HN 0.904 nan 8.310 nan 0.000 0.555 21 V N 1.664 121.588 119.914 0.016 0.000 2.295 21 V HA -0.173 3.944 4.120 -0.006 0.000 0.246 21 V C 2.877 178.993 176.094 0.038 0.000 1.049 21 V CA 2.313 64.657 62.300 0.074 0.000 1.024 21 V CB -1.184 30.748 31.823 0.182 0.000 0.648 21 V HN 0.941 nan 8.190 nan 0.000 0.447 22 R N 0.121 120.536 120.500 -0.143 0.000 2.105 22 R HA -0.216 4.120 4.340 -0.006 0.000 0.239 22 R C 1.982 178.127 176.300 -0.258 0.000 1.135 22 R CA 2.107 57.927 56.100 -0.466 0.000 0.967 22 R CB -0.361 29.255 30.300 -1.139 0.000 0.861 22 R HN 0.495 nan 8.270 nan 0.000 0.442 23 D N -0.160 120.132 120.400 -0.180 0.000 2.178 23 D HA -0.158 4.478 4.640 -0.006 0.000 0.201 23 D C 1.662 177.924 176.300 -0.063 0.000 0.980 23 D CA 1.418 55.348 54.000 -0.117 0.000 0.842 23 D CB 0.036 40.782 40.800 -0.091 0.000 0.948 23 D HN 0.509 nan 8.370 nan 0.000 0.472 24 R N -0.680 119.799 120.500 -0.034 0.000 2.362 24 R HA 0.288 4.624 4.340 -0.006 0.000 0.227 24 R C 0.182 176.492 176.300 0.016 0.000 0.905 24 R CA -0.117 55.979 56.100 -0.007 0.000 1.067 24 R CB 0.451 30.751 30.300 -0.000 0.000 1.078 24 R HN -0.117 nan 8.270 nan 0.000 0.516 25 V N 1.961 121.894 119.914 0.032 0.000 2.732 25 V HA 0.258 4.374 4.120 -0.006 0.000 0.310 25 V C 0.201 176.336 176.094 0.069 0.000 1.053 25 V CA -0.741 61.604 62.300 0.075 0.000 0.957 25 V CB 2.025 33.939 31.823 0.152 0.000 1.018 25 V HN 0.507 nan 8.190 nan 0.000 0.452 26 S N 4.804 120.548 115.700 0.074 0.000 2.568 26 S HA 0.184 4.650 4.470 -0.006 0.000 0.282 26 S C -1.757 172.909 174.600 0.109 0.000 1.338 26 S CA -0.564 57.675 58.200 0.064 0.000 1.045 26 S CB 0.855 64.082 63.200 0.045 0.000 0.873 26 S HN 0.563 nan 8.310 nan 0.000 0.516 27 P HA -0.148 nan 4.420 nan 0.000 0.215 27 P C 1.454 178.847 177.300 0.155 0.000 1.157 27 P CA 1.437 64.613 63.100 0.127 0.000 0.874 27 P CB -0.050 31.694 31.700 0.072 0.000 0.790 28 Q N -0.501 119.355 119.800 0.093 0.000 2.096 28 Q HA -0.216 4.120 4.340 -0.006 0.000 0.204 28 Q C 2.226 178.268 176.000 0.070 0.000 0.982 28 Q CA 1.786 57.628 55.803 0.066 0.000 0.850 28 Q CB -0.790 27.965 28.738 0.029 0.000 0.901 28 Q HN 0.440 nan 8.270 nan 0.000 0.422 29 E N -0.434 119.819 120.200 0.089 0.000 2.072 29 E HA -0.195 4.152 4.350 -0.006 0.000 0.190 29 E C 1.623 178.289 176.600 0.110 0.000 0.982 29 E CA 0.686 57.134 56.400 0.079 0.000 0.803 29 E CB -0.294 29.458 29.700 0.086 0.000 0.755 29 E HN 0.561 nan 8.360 nan 0.000 0.453 30 W N 1.957 123.268 121.300 0.019 0.000 2.321 30 W HA -0.238 4.419 4.660 -0.006 0.000 0.306 30 W C 1.575 178.123 176.519 0.049 0.000 1.217 30 W CA 1.847 59.210 57.345 0.031 0.000 1.257 30 W CB -0.072 29.402 29.460 0.023 0.000 1.145 30 W HN 0.215 nan 8.180 nan 0.000 0.509 31 E N -0.282 119.954 120.200 0.060 0.000 2.085 31 E HA -0.232 4.115 4.350 -0.006 0.000 0.194 31 E C 1.997 178.553 176.600 -0.073 0.000 0.994 31 E CA 1.915 58.314 56.400 -0.002 0.000 0.801 31 E CB -0.406 29.326 29.700 0.053 0.000 0.743 31 E HN 0.153 nan 8.360 nan 0.000 0.453 32 V N 0.866 120.741 119.914 -0.065 0.000 2.591 32 V HA -0.163 3.953 4.120 -0.006 0.000 0.249 32 V C 2.162 178.206 176.094 -0.083 0.000 1.053 32 V CA 1.249 63.516 62.300 -0.055 0.000 1.068 32 V CB -0.424 31.381 31.823 -0.030 0.000 0.689 32 V HN 0.170 nan 8.190 nan 0.000 0.462 33 R N -0.054 120.338 120.500 -0.180 0.000 2.083 33 R HA -0.150 4.186 4.340 -0.006 0.000 0.237 33 R C 2.268 178.399 176.300 -0.283 0.000 1.137 33 R CA 1.674 57.612 56.100 -0.269 0.000 0.951 33 R CB -0.646 29.371 30.300 -0.471 0.000 0.851 33 R HN 0.401 nan 8.270 nan 0.000 0.434 34 V N 1.526 121.202 119.914 -0.396 0.000 2.307 34 V HA -0.234 3.882 4.120 -0.006 0.000 0.245 34 V C 2.204 178.383 176.094 0.142 0.000 1.045 34 V CA 1.676 63.889 62.300 -0.145 0.000 1.024 34 V CB -0.403 31.326 31.823 -0.157 0.000 0.651 34 V HN 0.312 nan 8.190 nan 0.000 0.449 35 K N -0.301 120.169 120.400 0.117 0.000 2.063 35 K HA -0.206 4.111 4.320 -0.006 0.000 0.208 35 K C 2.124 178.857 176.600 0.222 0.000 1.048 35 K CA 1.545 57.964 56.287 0.219 0.000 0.928 35 K CB -0.429 32.087 32.500 0.028 0.000 0.713 35 K HN 0.289 nan 8.250 nan 0.000 0.442 36 L N 1.020 122.327 121.223 0.140 0.000 2.109 36 L HA -0.049 4.287 4.340 -0.006 0.000 0.207 36 L C 2.231 179.289 176.870 0.313 0.000 1.086 36 L CA 1.499 56.462 54.840 0.206 0.000 0.760 36 L CB -0.546 41.629 42.059 0.192 0.000 0.910 36 L HN 0.100 nan 8.230 nan 0.000 0.437 37 A N -0.229 122.724 122.820 0.222 0.000 1.883 37 A HA -0.176 4.141 4.320 -0.006 0.000 0.217 37 A C 2.473 180.138 177.584 0.136 0.000 1.186 37 A CA 1.987 54.151 52.037 0.211 0.000 0.624 37 A CB -1.246 17.865 19.000 0.185 0.000 0.822 37 A HN 0.563 nan 8.150 nan 0.000 0.444 38 A N -0.229 122.593 122.820 0.002 0.000 1.902 38 A HA 0.129 4.446 4.320 -0.006 0.000 0.217 38 A C 2.512 180.071 177.584 -0.041 0.000 1.181 38 A CA 2.214 54.039 52.037 -0.353 0.000 0.623 38 A CB -1.040 17.789 19.000 -0.284 0.000 0.818 38 A HN 1.125 nan 8.150 nan 0.000 0.443 39 A N -1.449 121.501 122.820 0.217 0.000 1.902 39 A HA -0.090 4.226 4.320 -0.006 0.000 0.217 39 A C 2.082 179.870 177.584 0.339 0.000 1.181 39 A CA 1.607 53.816 52.037 0.286 0.000 0.623 39 A CB -0.798 18.350 19.000 0.248 0.000 0.818 39 A HN 0.582 nan 8.150 nan 0.000 0.443 40 Y N 0.221 120.654 120.300 0.222 0.000 2.114 40 Y HA -0.195 4.352 4.550 -0.005 0.000 0.284 40 Y C 2.701 178.638 175.900 0.063 0.000 1.143 40 Y CA 1.930 60.016 58.100 -0.023 0.000 1.135 40 Y CB -0.124 38.141 38.460 -0.325 0.000 0.980 40 Y HN 0.217 nan 8.280 nan 0.000 0.499 41 R N -0.050 120.536 120.500 0.144 0.000 2.148 41 R HA -0.085 4.251 4.340 -0.006 0.000 0.227 41 R C 2.147 178.424 176.300 -0.038 0.000 1.103 41 R CA 0.892 57.016 56.100 0.041 0.000 0.983 41 R CB -0.883 29.392 30.300 -0.041 0.000 0.874 41 R HN 0.416 nan 8.270 nan 0.000 0.451 42 L N 0.488 121.676 121.223 -0.059 0.000 2.072 42 L HA -0.057 4.279 4.340 -0.006 0.000 0.205 42 L C 2.663 179.397 176.870 -0.227 0.000 1.079 42 L CA 1.129 55.869 54.840 -0.166 0.000 0.752 42 L CB -0.569 41.405 42.059 -0.141 0.000 0.906 42 L HN 0.143 nan 8.230 nan 0.000 0.436 43 A N -0.013 122.854 122.820 0.080 0.000 1.933 43 A HA -0.187 4.130 4.320 -0.006 0.000 0.218 43 A C 2.499 180.053 177.584 -0.050 0.000 1.175 43 A CA 1.716 53.851 52.037 0.163 0.000 0.628 43 A CB -0.643 18.792 19.000 0.725 0.000 0.814 43 A HN 0.415 nan 8.150 nan 0.000 0.444 44 A N -0.370 122.477 122.820 0.046 0.000 1.877 44 A HA -0.052 4.264 4.320 -0.006 0.000 0.216 44 A C 2.153 179.649 177.584 -0.146 0.000 1.186 44 A CA 1.710 53.731 52.037 -0.026 0.000 0.620 44 A CB -0.709 18.326 19.000 0.057 0.000 0.822 44 A HN 0.728 nan 8.150 nan 0.000 0.443 45 L N -0.573 120.536 121.223 -0.190 0.000 2.042 45 L HA -0.124 4.212 4.340 -0.006 0.000 0.210 45 L C 1.681 178.348 176.870 -0.339 0.000 1.076 45 L CA 1.987 56.690 54.840 -0.229 0.000 0.749 45 L CB -0.227 41.695 42.059 -0.227 0.000 0.893 45 L HN 0.146 nan 8.230 nan 0.000 0.432 46 K N 0.383 120.427 120.400 -0.592 0.000 2.444 46 K HA 0.125 4.441 4.320 -0.006 0.000 0.193 46 K C 0.104 176.272 176.600 -0.720 0.000 1.024 46 K CA 0.094 55.876 56.287 -0.843 0.000 1.077 46 K CB 0.063 31.519 32.500 -1.739 0.000 0.833 46 K HN 0.375 nan 8.250 nan 0.000 0.517 47 R N -0.422 119.820 120.500 -0.428 0.000 3.423 47 R HA -0.134 4.202 4.340 -0.006 0.000 0.271 47 R C -0.424 175.879 176.300 0.004 0.000 1.093 47 R CA 0.493 56.490 56.100 -0.171 0.000 0.730 47 R CB -2.036 28.216 30.300 -0.080 0.000 1.190 47 R HN 0.221 nan 8.270 nan 0.000 0.437 48 W N 0.668 121.960 121.300 -0.014 0.000 3.325 48 W HA 0.135 4.792 4.660 -0.005 0.000 0.370 48 W C 1.081 177.543 176.519 -0.096 0.000 1.169 48 W CA 0.374 57.716 57.345 -0.004 0.000 1.874 48 W CB -0.361 29.145 29.460 0.077 0.000 1.076 48 W HN 0.141 nan 8.180 nan 0.000 0.684 49 T N -1.633 112.899 114.554 -0.036 0.000 2.927 49 T HA 0.367 4.713 4.350 -0.006 0.000 0.281 49 T C -0.549 174.047 174.700 -0.172 0.000 0.998 49 T CA -0.327 61.570 62.100 -0.339 0.000 1.019 49 T CB 2.792 71.349 68.868 -0.518 0.000 1.061 49 T HN -0.126 nan 8.240 nan 0.000 0.518 50 D N -0.243 120.032 120.400 -0.208 0.000 2.468 50 D HA 0.258 4.894 4.640 -0.006 0.000 0.272 50 D C 0.320 176.668 176.300 0.080 0.000 1.221 50 D CA -0.064 53.961 54.000 0.042 0.000 0.860 50 D CB -0.359 40.574 40.800 0.221 0.000 1.190 50 D HN 0.881 nan 8.370 nan 0.000 0.509 51 H N 1.696 120.692 119.070 -0.123 0.000 1.452 51 H HA -0.317 4.236 4.556 -0.006 0.000 0.090 51 H C 0.861 176.028 175.328 -0.269 0.000 0.740 51 H CA 2.900 58.853 56.048 -0.158 0.000 1.901 51 H CB -1.169 28.542 29.762 -0.085 0.000 2.257 51 H HN 0.370 nan 8.280 nan 0.000 0.961 52 I N -1.505 118.619 120.570 -0.742 0.000 3.928 52 I HA 0.298 4.464 4.170 -0.006 0.000 0.335 52 I C -0.144 175.787 176.117 -0.310 0.000 1.325 52 I CA -0.391 60.540 61.300 -0.615 0.000 1.107 52 I CB 0.131 37.645 38.000 -0.810 0.000 1.014 52 I HN 0.150 nan 8.210 nan 0.000 0.400 53 Y N 1.938 122.290 120.300 0.088 0.000 2.480 53 Y HA 0.621 5.167 4.550 -0.006 0.000 0.323 53 Y C 1.178 176.984 175.900 -0.157 0.000 1.267 53 Y CA -0.546 57.610 58.100 0.093 0.000 1.336 53 Y CB 0.305 38.902 38.460 0.228 0.000 1.361 53 Y HN 0.368 nan 8.280 nan 0.000 0.518 54 T N -1.179 113.311 114.554 -0.105 0.000 0.541 54 T HA -0.120 4.227 4.350 -0.006 0.000 0.774 54 T C -1.469 172.957 174.700 -0.456 0.000 0.992 54 T CA -0.126 61.891 62.100 -0.138 0.000 4.077 54 T CB -1.318 67.437 68.868 -0.189 0.000 2.303 54 T HN 0.995 nan 8.240 nan 0.000 0.398 55 H N 0.264 119.562 119.070 0.380 0.000 3.046 55 H HA 0.751 5.303 4.556 -0.007 0.000 0.361 55 H C -1.021 174.530 175.328 0.373 0.000 1.235 55 H CA -1.023 55.188 56.048 0.272 0.000 1.146 55 H CB 0.758 30.583 29.762 0.105 0.000 1.859 55 H HN 0.616 nan 8.280 nan 0.000 0.548 56 F N 1.204 121.198 119.950 0.072 0.000 2.482 56 F HA 0.600 5.124 4.527 -0.005 0.000 0.331 56 F C 0.377 176.193 175.800 0.027 0.000 1.115 56 F CA -1.181 56.766 58.000 -0.089 0.000 0.955 56 F CB 1.849 40.471 39.000 -0.632 0.000 1.136 56 F HN 0.592 nan 8.300 nan 0.000 0.452 57 S N 1.462 117.338 115.700 0.293 0.000 2.600 57 S HA 0.995 5.462 4.470 -0.006 0.000 0.300 57 S C -0.947 173.870 174.600 0.362 0.000 1.087 57 S CA -0.764 57.629 58.200 0.323 0.000 0.965 57 S CB 2.363 65.790 63.200 0.378 0.000 1.089 57 S HN 0.950 nan 8.310 nan 0.000 0.496 58 A N 1.275 124.280 122.820 0.309 0.000 2.455 58 A HA 0.731 5.047 4.320 -0.006 0.000 0.300 58 A C -0.403 177.282 177.584 0.169 0.000 1.040 58 A CA -0.895 51.285 52.037 0.240 0.000 0.697 58 A CB 1.290 20.372 19.000 0.136 0.000 1.265 58 A HN 0.956 nan 8.150 nan 0.000 0.407 59 R N 1.776 122.352 120.500 0.127 0.000 2.489 59 R HA 0.364 4.700 4.340 -0.006 0.000 0.287 59 R C -0.764 175.412 176.300 -0.206 0.000 1.053 59 R CA -0.084 55.910 56.100 -0.176 0.000 1.036 59 R CB 0.256 30.513 30.300 -0.072 0.000 0.966 59 R HN 0.480 nan 8.270 nan 0.000 0.432 60 V N 8.166 127.875 119.914 -0.342 0.000 2.470 60 V HA 0.176 4.292 4.120 -0.006 0.000 0.276 60 V C -1.873 174.104 176.094 -0.195 0.000 1.040 60 V CA -1.525 60.661 62.300 -0.190 0.000 1.008 60 V CB 0.920 32.664 31.823 -0.131 0.000 0.990 60 V HN 0.839 nan 8.190 nan 0.000 0.477 61 P HA 0.514 nan 4.420 nan 0.000 0.271 61 P C 0.361 177.602 177.300 -0.099 0.000 1.216 61 P CA 0.679 63.720 63.100 -0.099 0.000 0.776 61 P CB 0.876 32.544 31.700 -0.052 0.000 0.881 62 G N 3.127 111.861 108.800 -0.109 0.000 2.347 62 G HA2 -0.005 3.952 3.960 -0.006 0.000 0.341 62 G HA3 -0.005 3.952 3.960 -0.006 0.000 0.341 62 G C -2.257 172.563 174.900 -0.133 0.000 1.287 62 G CA -0.498 44.541 45.100 -0.102 0.000 0.984 62 G HN 0.288 nan 8.290 nan 0.000 0.526 63 P HA 0.059 nan 4.420 nan 0.000 0.216 63 P C 0.015 177.204 177.300 -0.186 0.000 1.150 63 P CA 1.095 64.120 63.100 -0.124 0.000 0.837 63 P CB -0.053 31.589 31.700 -0.097 0.000 0.786 64 D N 1.506 121.734 120.400 -0.285 0.000 2.256 64 D HA 0.069 4.705 4.640 -0.006 0.000 0.250 64 D C 0.492 176.516 176.300 -0.460 0.000 1.093 64 D CA -0.111 53.603 54.000 -0.477 0.000 0.882 64 D CB 0.961 41.190 40.800 -0.951 0.000 1.185 64 D HN 0.077 nan 8.370 nan 0.000 0.437 65 E N 2.085 122.095 120.200 -0.317 0.000 2.222 65 E HA 0.048 4.395 4.350 -0.006 0.000 0.312 65 E C -0.153 176.367 176.600 -0.133 0.000 1.263 65 E CA 0.127 56.410 56.400 -0.195 0.000 1.356 65 E CB -0.456 29.291 29.700 0.078 0.000 1.180 65 E HN 0.406 nan 8.360 nan 0.000 0.494 66 H N 0.246 119.007 119.070 -0.515 0.000 2.499 66 H HA 0.500 5.052 4.556 -0.006 0.000 0.340 66 H C -0.562 174.234 175.328 -0.888 0.000 1.148 66 H CA -0.771 55.038 56.048 -0.399 0.000 1.215 66 H CB 1.109 30.750 29.762 -0.201 0.000 1.529 66 H HN 0.080 nan 8.280 nan 0.000 0.510 67 F N 1.085 121.078 119.950 0.071 0.000 2.599 67 F HA 0.357 4.880 4.527 -0.007 0.000 0.311 67 F C -0.824 174.978 175.800 0.003 0.000 1.076 67 F CA -0.889 57.109 58.000 -0.004 0.000 0.937 67 F CB 1.299 40.285 39.000 -0.022 0.000 1.282 67 F HN 0.173 nan 8.300 nan 0.000 0.460 68 L N 3.322 124.658 121.223 0.189 0.000 2.322 68 L HA 0.735 5.072 4.340 -0.006 0.000 0.279 68 L C -0.642 176.330 176.870 0.171 0.000 1.036 68 L CA -0.518 54.395 54.840 0.122 0.000 0.807 68 L CB 1.915 44.025 42.059 0.084 0.000 1.226 68 L HN 0.638 nan 8.230 nan 0.000 0.433 69 I N 1.589 122.223 120.570 0.106 0.000 3.181 69 I HA 0.315 4.481 4.170 -0.006 0.000 0.311 69 I C -1.136 175.001 176.117 0.033 0.000 1.287 69 I CA -0.753 60.623 61.300 0.127 0.000 0.958 69 I CB 2.290 40.347 38.000 0.095 0.000 1.294 69 I HN 0.762 nan 8.210 nan 0.000 0.467 70 N N 3.925 122.637 118.700 0.021 0.000 2.518 70 N HA 0.221 4.957 4.740 -0.006 0.000 0.266 70 N C -0.475 175.027 175.510 -0.013 0.000 1.196 70 N CA -0.347 52.602 53.050 -0.169 0.000 0.947 70 N CB 1.388 39.682 38.487 -0.321 0.000 1.098 70 N HN 0.650 nan 8.380 nan 0.000 0.450 71 A N 1.993 124.783 122.820 -0.050 0.000 2.524 71 A HA 0.146 4.462 4.320 -0.006 0.000 0.250 71 A C -0.339 177.322 177.584 0.127 0.000 1.078 71 A CA -0.408 51.647 52.037 0.030 0.000 0.761 71 A CB -0.527 18.462 19.000 -0.018 0.000 1.012 71 A HN 0.633 nan 8.150 nan 0.000 0.500 72 F N 3.185 123.142 119.950 0.012 0.000 2.444 72 F HA 0.494 5.018 4.527 -0.006 0.000 0.360 72 F C 1.190 176.989 175.800 -0.003 0.000 1.106 72 F CA 0.317 58.346 58.000 0.048 0.000 1.170 72 F CB 0.399 39.471 39.000 0.120 0.000 1.113 72 F HN 1.002 nan 8.300 nan 0.000 0.521 73 G N 5.003 113.617 108.800 -0.311 0.000 2.229 73 G HA2 -0.152 3.804 3.960 -0.006 0.000 0.189 73 G HA3 -0.152 3.804 3.960 -0.006 0.000 0.189 73 G C -0.335 174.425 174.900 -0.233 0.000 1.000 73 G CA -0.229 44.631 45.100 -0.399 0.000 0.663 73 G HN 0.632 nan 8.290 nan 0.000 0.493 74 L N 1.711 122.853 121.223 -0.134 0.000 2.334 74 L HA 0.585 4.921 4.340 -0.006 0.000 0.277 74 L C 1.065 177.886 176.870 -0.082 0.000 1.075 74 L CA -0.958 53.818 54.840 -0.106 0.000 0.804 74 L CB 1.252 43.255 42.059 -0.095 0.000 1.174 74 L HN 0.062 nan 8.230 nan 0.000 0.438 75 L N 1.971 123.154 121.223 -0.068 0.000 2.467 75 L HA 0.021 4.357 4.340 -0.006 0.000 0.270 75 L C 0.966 177.929 176.870 0.155 0.000 1.205 75 L CA -0.247 54.597 54.840 0.007 0.000 0.828 75 L CB 0.187 42.240 42.059 -0.010 0.000 1.101 75 L HN 0.498 nan 8.230 nan 0.000 0.479 76 F N 1.086 120.988 119.950 -0.081 0.000 2.202 76 F HA -0.213 4.310 4.527 -0.007 0.000 0.301 76 F C 2.106 177.899 175.800 -0.011 0.000 1.082 76 F CA 1.281 59.271 58.000 -0.017 0.000 1.313 76 F CB -0.664 38.353 39.000 0.029 0.000 1.024 76 F HN 0.682 nan 8.300 nan 0.000 0.495 77 D N -0.618 119.882 120.400 0.167 0.000 2.324 77 D HA -0.084 4.553 4.640 -0.006 0.000 0.235 77 D C 0.949 177.277 176.300 0.045 0.000 1.095 77 D CA 0.460 54.511 54.000 0.085 0.000 0.871 77 D CB -0.758 40.076 40.800 0.056 0.000 0.906 77 D HN 0.377 nan 8.370 nan 0.000 0.522 78 E N -0.293 119.919 120.200 0.020 0.000 2.511 78 E HA 0.126 4.473 4.350 -0.006 0.000 0.209 78 E C 0.297 176.870 176.600 -0.045 0.000 0.986 78 E CA -0.521 55.874 56.400 -0.010 0.000 0.974 78 E CB 0.806 30.491 29.700 -0.025 0.000 1.030 78 E HN 0.200 nan 8.360 nan 0.000 0.490 79 I N 2.783 123.296 120.570 -0.095 0.000 2.648 79 I HA 0.001 4.167 4.170 -0.006 0.000 0.284 79 I C 0.914 177.001 176.117 -0.050 0.000 1.153 79 I CA 0.694 61.884 61.300 -0.183 0.000 1.426 79 I CB 0.063 37.799 38.000 -0.440 0.000 1.381 79 I HN 0.005 nan 8.210 nan 0.000 0.571 80 T N 1.567 116.094 114.554 -0.044 0.000 2.916 80 T HA 0.655 5.002 4.350 -0.006 0.000 0.292 80 T C 0.941 175.628 174.700 -0.022 0.000 1.064 80 T CA -0.248 61.865 62.100 0.022 0.000 1.011 80 T CB 1.908 70.800 68.868 0.040 0.000 1.152 80 T HN 0.532 nan 8.240 nan 0.000 0.510 81 A N 1.172 123.962 122.820 -0.051 0.000 1.917 81 A HA -0.040 4.276 4.320 -0.006 0.000 0.219 81 A C 2.433 179.930 177.584 -0.145 0.000 1.182 81 A CA 2.305 54.178 52.037 -0.274 0.000 0.633 81 A CB -1.459 17.110 19.000 -0.718 0.000 0.819 81 A HN 0.814 nan 8.150 nan 0.000 0.448 82 S N 0.214 115.966 115.700 0.088 0.000 2.461 82 S HA -0.093 4.373 4.470 -0.006 0.000 0.228 82 S C 1.521 176.173 174.600 0.087 0.000 1.005 82 S CA 1.107 59.431 58.200 0.206 0.000 0.942 82 S CB -0.297 63.042 63.200 0.231 0.000 0.776 82 S HN 0.944 nan 8.310 nan 0.000 0.514 83 N N 0.807 119.519 118.700 0.020 0.000 2.205 83 N HA 0.130 4.866 4.740 -0.006 0.000 0.201 83 N C 0.039 175.519 175.510 -0.050 0.000 1.128 83 N CA -0.119 52.924 53.050 -0.013 0.000 0.867 83 N CB -0.532 37.940 38.487 -0.024 0.000 0.996 83 N HN 0.238 nan 8.380 nan 0.000 0.503 84 L N 0.739 121.925 121.223 -0.062 0.000 2.483 84 L HA 0.158 4.495 4.340 -0.006 0.000 0.275 84 L C 0.054 176.901 176.870 -0.038 0.000 1.220 84 L CA -0.369 54.426 54.840 -0.075 0.000 0.833 84 L CB 0.755 42.780 42.059 -0.056 0.000 1.102 84 L HN -0.114 nan 8.230 nan 0.000 0.490 85 V N 2.333 122.224 119.914 -0.039 0.000 2.435 85 V HA 0.290 4.406 4.120 -0.006 0.000 0.290 85 V C 0.057 176.124 176.094 -0.044 0.000 1.030 85 V CA -0.771 61.505 62.300 -0.040 0.000 0.881 85 V CB 1.497 33.293 31.823 -0.045 0.000 0.983 85 V HN 0.600 nan 8.190 nan 0.000 0.445 86 K N 3.229 123.592 120.400 -0.061 0.000 2.156 86 K HA 0.749 5.066 4.320 -0.006 0.000 0.271 86 K C -1.436 175.070 176.600 -0.157 0.000 0.995 86 K CA -0.348 55.887 56.287 -0.088 0.000 0.890 86 K CB 1.696 34.139 32.500 -0.095 0.000 1.073 86 K HN 0.494 nan 8.250 nan 0.000 0.454 87 V N 3.337 123.160 119.914 -0.151 0.000 2.888 87 V HA 0.152 4.269 4.120 -0.006 0.000 0.309 87 V C -0.842 175.225 176.094 -0.044 0.000 1.114 87 V CA -0.976 61.215 62.300 -0.182 0.000 0.940 87 V CB 2.045 33.662 31.823 -0.343 0.000 1.021 87 V HN 0.961 nan 8.190 nan 0.000 0.426 88 D N 2.050 122.444 120.400 -0.011 0.000 2.358 88 D HA 0.119 4.755 4.640 -0.006 0.000 0.244 88 D C 1.078 177.584 176.300 0.344 0.000 1.163 88 D CA -0.258 53.878 54.000 0.226 0.000 0.945 88 D CB 1.679 42.580 40.800 0.169 0.000 1.152 88 D HN 0.445 nan 8.370 nan 0.000 0.451 89 I N 1.575 122.410 120.570 0.442 0.000 2.399 89 I HA -0.273 3.893 4.170 -0.006 0.000 0.254 89 I C 0.846 177.167 176.117 0.339 0.000 1.146 89 I CA 1.543 63.079 61.300 0.393 0.000 1.412 89 I CB -0.345 37.851 38.000 0.326 0.000 1.076 89 I HN 0.391 nan 8.210 nan 0.000 0.432 90 D N -0.970 119.592 120.400 0.271 0.000 2.561 90 D HA 0.309 4.945 4.640 -0.006 0.000 0.232 90 D C 1.486 177.934 176.300 0.247 0.000 1.198 90 D CA 0.404 54.548 54.000 0.241 0.000 0.826 90 D CB -0.399 40.498 40.800 0.162 0.000 0.992 90 D HN 0.324 nan 8.370 nan 0.000 0.490 91 G N -0.138 108.819 108.800 0.262 0.000 2.302 91 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.263 91 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.263 91 G C 0.672 175.550 174.900 -0.036 0.000 0.995 91 G CA 0.544 45.694 45.100 0.084 0.000 0.622 91 G HN 0.490 nan 8.290 nan 0.000 0.538 92 T N 3.020 117.576 114.554 0.003 0.000 2.866 92 T HA 0.321 4.667 4.350 -0.006 0.000 0.293 92 T C 1.101 175.753 174.700 -0.080 0.000 1.005 92 T CA 0.017 62.097 62.100 -0.033 0.000 1.162 92 T CB 0.583 69.449 68.868 -0.003 0.000 0.968 92 T HN 0.254 nan 8.240 nan 0.000 0.530 93 I N 4.963 125.483 120.570 -0.084 0.000 2.662 93 I HA -0.033 4.133 4.170 -0.006 0.000 0.285 93 I C 1.444 177.497 176.117 -0.107 0.000 1.161 93 I CA 0.425 61.666 61.300 -0.099 0.000 1.415 93 I CB 0.606 38.565 38.000 -0.068 0.000 1.385 93 I HN 0.513 nan 8.210 nan 0.000 0.552 94 V N 4.583 124.400 119.914 -0.161 0.000 2.575 94 V HA 0.090 4.207 4.120 -0.006 0.000 0.242 94 V C 0.498 176.521 176.094 -0.119 0.000 1.045 94 V CA 1.066 63.254 62.300 -0.188 0.000 1.065 94 V CB -0.115 31.454 31.823 -0.423 0.000 0.717 94 V HN 0.759 nan 8.190 nan 0.000 0.467 95 D N 0.246 120.582 120.400 -0.106 0.000 2.452 95 D HA 0.222 4.859 4.640 -0.006 0.000 0.226 95 D C -1.976 174.297 176.300 -0.045 0.000 1.366 95 D CA -0.242 53.722 54.000 -0.060 0.000 0.986 95 D CB 1.463 42.235 40.800 -0.047 0.000 1.420 95 D HN 0.136 nan 8.370 nan 0.000 0.583 96 D N 4.105 124.486 120.400 -0.032 0.000 2.446 96 D HA 0.374 5.010 4.640 -0.006 0.000 0.251 96 D C -1.714 174.580 176.300 -0.011 0.000 1.137 96 D CA -1.920 52.066 54.000 -0.023 0.000 0.890 96 D CB 2.010 42.796 40.800 -0.022 0.000 1.071 96 D HN 0.086 nan 8.370 nan 0.000 0.528 97 P HA -0.002 nan 4.420 nan 0.000 0.225 97 P C 1.098 178.397 177.300 -0.001 0.000 1.156 97 P CA 0.550 63.652 63.100 0.003 0.000 0.787 97 P CB 0.498 32.207 31.700 0.016 0.000 0.802 98 T N -2.368 112.183 114.554 -0.006 0.000 3.057 98 T HA 0.268 4.615 4.350 -0.006 0.000 0.254 98 T C 1.506 176.202 174.700 -0.007 0.000 1.094 98 T CA 0.970 63.065 62.100 -0.008 0.000 1.088 98 T CB -0.730 68.129 68.868 -0.015 0.000 0.934 98 T HN 0.206 nan 8.240 nan 0.000 0.497 99 G N 1.100 109.898 108.800 -0.004 0.000 2.212 99 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.266 99 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.266 99 G C 0.911 175.814 174.900 0.005 0.000 0.978 99 G CA 0.684 45.783 45.100 -0.002 0.000 0.632 99 G HN 0.546 nan 8.290 nan 0.000 0.537 100 L N 0.477 121.705 121.223 0.008 0.000 2.313 100 L HA 0.364 4.701 4.340 -0.006 0.000 0.214 100 L C 2.038 178.944 176.870 0.060 0.000 1.119 100 L CA 1.172 56.025 54.840 0.021 0.000 0.809 100 L CB -0.521 41.543 42.059 0.007 0.000 0.933 100 L HN 1.191 nan 8.230 nan 0.000 0.449 101 G N 0.687 109.520 108.800 0.055 0.000 2.632 101 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.224 101 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.224 101 G C -0.577 174.395 174.900 0.121 0.000 1.341 101 G CA -0.076 45.068 45.100 0.074 0.000 0.880 101 G HN 0.327 nan 8.290 nan 0.000 0.566 102 I N -2.872 117.777 120.570 0.132 0.000 3.042 102 I HA 0.693 4.859 4.170 -0.006 0.000 0.310 102 I C -0.003 176.164 176.117 0.082 0.000 1.117 102 I CA -1.117 60.251 61.300 0.113 0.000 1.003 102 I CB 2.390 40.378 38.000 -0.019 0.000 1.228 102 I HN 0.704 nan 8.210 nan 0.000 0.443 103 N N 2.001 120.591 118.700 -0.184 0.000 2.605 103 N HA 0.060 4.796 4.740 -0.006 0.000 0.258 103 N C 0.376 175.744 175.510 -0.237 0.000 1.156 103 N CA -0.326 52.395 53.050 -0.548 0.000 1.008 103 N CB 0.274 38.251 38.487 -0.850 0.000 1.354 103 N HN 0.761 nan 8.380 nan 0.000 0.509 104 Y N 4.233 124.460 120.300 -0.122 0.000 2.145 104 Y HA -0.193 4.354 4.550 -0.006 0.000 0.286 104 Y C 2.126 178.019 175.900 -0.012 0.000 1.145 104 Y CA 2.107 60.189 58.100 -0.029 0.000 1.148 104 Y CB -0.305 38.159 38.460 0.007 0.000 0.981 104 Y HN 0.575 nan 8.280 nan 0.000 0.507 105 A N 0.222 122.934 122.820 -0.180 0.000 2.024 105 A HA -0.126 4.190 4.320 -0.006 0.000 0.220 105 A C 2.401 179.852 177.584 -0.220 0.000 1.164 105 A CA 1.713 53.616 52.037 -0.222 0.000 0.643 105 A CB -1.664 17.320 19.000 -0.027 0.000 0.806 105 A HN 0.644 nan 8.150 nan 0.000 0.451 106 G N -2.637 106.017 108.800 -0.244 0.000 2.464 106 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.217 106 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.217 106 G C 1.400 176.122 174.900 -0.296 0.000 1.138 106 G CA 0.976 45.885 45.100 -0.319 0.000 0.793 106 G HN 0.560 nan 8.290 nan 0.000 0.539 107 Y N 1.067 121.121 120.300 -0.411 0.000 2.516 107 Y HA 0.097 4.644 4.550 -0.005 0.000 0.291 107 Y C 2.557 178.325 175.900 -0.221 0.000 1.131 107 Y CA 0.165 58.116 58.100 -0.248 0.000 1.281 107 Y CB 0.117 38.455 38.460 -0.204 0.000 1.013 107 Y HN 0.021 nan 8.280 nan 0.000 0.554 108 V N 1.636 121.331 119.914 -0.365 0.000 2.250 108 V HA -0.406 3.710 4.120 -0.006 0.000 0.250 108 V C 2.421 178.303 176.094 -0.354 0.000 1.060 108 V CA 2.541 64.619 62.300 -0.369 0.000 1.030 108 V CB -0.959 30.666 31.823 -0.329 0.000 0.643 108 V HN 0.620 nan 8.190 nan 0.000 0.445 109 I N -2.227 118.141 120.570 -0.337 0.000 2.315 109 I HA -0.222 3.945 4.170 -0.006 0.000 0.248 109 I C 2.486 178.293 176.117 -0.516 0.000 1.117 109 I CA 1.948 62.998 61.300 -0.416 0.000 1.404 109 I CB -0.994 36.720 38.000 -0.477 0.000 1.071 109 I HN 0.333 nan 8.210 nan 0.000 0.419 110 H N 0.764 119.548 119.070 -0.476 0.000 2.326 110 H HA -0.125 4.428 4.556 -0.006 0.000 0.301 110 H C 2.662 177.618 175.328 -0.620 0.000 1.081 110 H CA 1.873 57.614 56.048 -0.512 0.000 1.334 110 H CB -0.210 29.289 29.762 -0.438 0.000 1.385 110 H HN 0.461 nan 8.280 nan 0.000 0.504 111 S N 0.491 115.714 115.700 -0.794 0.000 2.365 111 S HA -0.198 4.268 4.470 -0.006 0.000 0.225 111 S C 2.445 176.857 174.600 -0.312 0.000 1.039 111 S CA 1.340 59.189 58.200 -0.586 0.000 1.033 111 S CB -0.307 62.617 63.200 -0.461 0.000 0.887 111 S HN 0.499 nan 8.310 nan 0.000 0.447 112 A N 1.147 123.786 122.820 -0.302 0.000 1.877 112 A HA -0.001 4.315 4.320 -0.006 0.000 0.216 112 A C 2.172 179.632 177.584 -0.207 0.000 1.186 112 A CA 1.661 53.568 52.037 -0.217 0.000 0.620 112 A CB -0.778 18.083 19.000 -0.231 0.000 0.822 112 A HN 0.635 nan 8.150 nan 0.000 0.443 113 I N -1.557 118.840 120.570 -0.289 0.000 2.353 113 I HA -0.171 3.995 4.170 -0.006 0.000 0.248 113 I C 2.439 178.421 176.117 -0.226 0.000 1.119 113 I CA 0.951 62.081 61.300 -0.283 0.000 1.417 113 I CB -0.494 37.278 38.000 -0.379 0.000 1.078 113 I HN 0.372 nan 8.210 nan 0.000 0.421 114 H N 0.787 119.734 119.070 -0.205 0.000 2.353 114 H HA -0.049 4.504 4.556 -0.006 0.000 0.300 114 H C 2.363 177.719 175.328 0.046 0.000 1.090 114 H CA 1.632 57.592 56.048 -0.148 0.000 1.327 114 H CB -0.183 29.189 29.762 -0.650 0.000 1.383 114 H HN 0.339 nan 8.280 nan 0.000 0.508 115 A N 0.746 123.621 122.820 0.092 0.000 1.930 115 A HA -0.007 4.309 4.320 -0.006 0.000 0.217 115 A C 2.522 180.176 177.584 0.116 0.000 1.175 115 A CA 1.599 53.740 52.037 0.175 0.000 0.627 115 A CB -0.467 18.580 19.000 0.078 0.000 0.815 115 A HN 0.418 nan 8.150 nan 0.000 0.443 116 A N -1.936 120.886 122.820 0.004 0.000 2.147 116 A HA 0.247 4.563 4.320 -0.006 0.000 0.211 116 A C 1.039 178.560 177.584 -0.105 0.000 1.160 116 A CA 0.038 52.030 52.037 -0.075 0.000 0.781 116 A CB 0.238 19.192 19.000 -0.077 0.000 0.842 116 A HN 0.191 nan 8.150 nan 0.000 0.475 117 R N -0.152 120.337 120.500 -0.020 0.000 2.629 117 R HA 0.245 4.582 4.340 -0.006 0.000 0.275 117 R C -0.637 175.762 176.300 0.165 0.000 1.719 117 R CA -0.272 55.830 56.100 0.004 0.000 1.472 117 R CB -0.457 29.824 30.300 -0.031 0.000 1.237 117 R HN 0.628 nan 8.270 nan 0.000 0.589 118 H N 0.391 119.507 119.070 0.076 0.000 2.521 118 H HA -0.107 4.446 4.556 -0.006 0.000 0.286 118 H C 1.259 176.646 175.328 0.099 0.000 1.034 118 H CA 1.166 57.282 56.048 0.115 0.000 1.278 118 H CB 0.635 30.451 29.762 0.089 0.000 1.386 118 H HN 0.500 nan 8.280 nan 0.000 0.567 119 D N 1.332 121.837 120.400 0.176 0.000 2.269 119 D HA -0.106 4.530 4.640 -0.006 0.000 0.208 119 D C 0.591 176.958 176.300 0.112 0.000 0.963 119 D CA 0.412 54.481 54.000 0.114 0.000 0.864 119 D CB -0.129 40.712 40.800 0.068 0.000 0.936 119 D HN 0.323 nan 8.370 nan 0.000 0.505 120 L N 1.802 123.096 121.223 0.118 0.000 2.356 120 L HA 0.139 4.475 4.340 -0.006 0.000 0.282 120 L C 1.345 178.332 176.870 0.196 0.000 1.132 120 L CA -0.452 54.444 54.840 0.092 0.000 0.923 120 L CB 1.078 43.131 42.059 -0.011 0.000 1.278 120 L HN -0.214 nan 8.230 nan 0.000 0.436 121 Q N 1.980 121.889 119.800 0.182 0.000 2.378 121 Q HA 0.151 4.488 4.340 -0.006 0.000 0.205 121 Q C 0.532 176.700 176.000 0.279 0.000 0.954 121 Q CA 0.344 56.280 55.803 0.222 0.000 0.901 121 Q CB 0.582 29.386 28.738 0.109 0.000 0.981 121 Q HN 0.699 nan 8.270 nan 0.000 0.483 122 A N 0.150 123.088 122.820 0.197 0.000 2.449 122 A HA 0.633 4.950 4.320 -0.006 0.000 0.302 122 A C -1.057 176.557 177.584 0.050 0.000 1.048 122 A CA -0.528 51.602 52.037 0.155 0.000 0.708 122 A CB 1.974 20.986 19.000 0.021 0.000 1.274 122 A HN -0.039 nan 8.150 nan 0.000 0.410 123 V N 3.042 123.006 119.914 0.084 0.000 2.569 123 V HA 0.464 4.580 4.120 -0.006 0.000 0.301 123 V C -0.788 175.370 176.094 0.107 0.000 1.044 123 V CA -0.231 62.053 62.300 -0.026 0.000 0.874 123 V CB 1.444 33.148 31.823 -0.199 0.000 1.002 123 V HN 0.765 nan 8.190 nan 0.000 0.424 124 L N 4.466 125.660 121.223 -0.048 0.000 2.356 124 L HA 0.619 4.955 4.340 -0.006 0.000 0.277 124 L C -0.844 176.107 176.870 0.135 0.000 0.996 124 L CA -0.693 54.105 54.840 -0.071 0.000 0.822 124 L CB 1.786 43.484 42.059 -0.602 0.000 1.256 124 L HN 0.725 nan 8.230 nan 0.000 0.413 125 H N 2.033 121.299 119.070 0.326 0.000 2.505 125 H HA 0.613 5.165 4.556 -0.007 0.000 0.338 125 H C -0.755 174.693 175.328 0.200 0.000 1.057 125 H CA -0.421 55.711 56.048 0.139 0.000 1.202 125 H CB 1.577 31.386 29.762 0.079 0.000 1.466 125 H HN 0.671 nan 8.280 nan 0.000 0.499 126 T N 1.409 115.682 114.554 -0.467 0.000 2.924 126 T HA 0.337 4.684 4.350 -0.006 0.000 0.291 126 T C -0.310 174.137 174.700 -0.423 0.000 1.045 126 T CA -0.907 60.986 62.100 -0.345 0.000 1.015 126 T CB 1.276 70.096 68.868 -0.081 0.000 1.103 126 T HN 0.848 nan 8.240 nan 0.000 0.496 127 H N 1.031 119.967 119.070 -0.224 0.000 2.386 127 H HA 0.353 4.905 4.556 -0.007 0.000 0.232 127 H C 0.393 175.703 175.328 -0.029 0.000 1.416 127 H CA -0.834 55.154 56.048 -0.101 0.000 1.285 127 H CB 0.395 30.158 29.762 0.002 0.000 1.625 127 H HN 0.873 nan 8.280 nan 0.000 0.521 128 T N -2.653 111.951 114.554 0.082 0.000 2.874 128 T HA 0.129 4.475 4.350 -0.006 0.000 0.281 128 T C 1.499 176.230 174.700 0.053 0.000 0.994 128 T CA -0.926 61.223 62.100 0.082 0.000 1.015 128 T CB 2.486 71.410 68.868 0.093 0.000 1.028 128 T HN 0.456 nan 8.240 nan 0.000 0.523 129 R N 0.447 120.980 120.500 0.055 0.000 2.097 129 R HA -0.172 4.164 4.340 -0.006 0.000 0.236 129 R C 1.253 177.567 176.300 0.023 0.000 1.135 129 R CA 2.421 58.542 56.100 0.034 0.000 0.934 129 R CB -0.571 29.752 30.300 0.038 0.000 0.846 129 R HN 0.745 nan 8.270 nan 0.000 0.431 130 D N -1.053 119.366 120.400 0.032 0.000 2.234 130 D HA -0.018 4.619 4.640 -0.006 0.000 0.205 130 D C 1.693 177.991 176.300 -0.004 0.000 0.962 130 D CA 1.170 55.181 54.000 0.018 0.000 0.855 130 D CB -0.385 40.432 40.800 0.030 0.000 0.951 130 D HN 0.510 nan 8.370 nan 0.000 0.500 131 G N 1.352 110.144 108.800 -0.014 0.000 2.433 131 G HA2 -0.218 3.738 3.960 -0.006 0.000 0.216 131 G HA3 -0.218 3.738 3.960 -0.006 0.000 0.216 131 G C 1.754 176.638 174.900 -0.027 0.000 1.186 131 G CA 0.416 45.489 45.100 -0.045 0.000 0.779 131 G HN 0.261 nan 8.290 nan 0.000 0.543 132 I N 1.569 122.133 120.570 -0.010 0.000 2.226 132 I HA -0.182 3.984 4.170 -0.006 0.000 0.245 132 I C 3.313 179.422 176.117 -0.014 0.000 1.100 132 I CA 0.933 62.226 61.300 -0.012 0.000 1.374 132 I CB -0.325 37.656 38.000 -0.031 0.000 1.057 132 I HN 0.246 nan 8.210 nan 0.000 0.413 133 A N 0.730 123.544 122.820 -0.010 0.000 1.865 133 A HA -0.186 4.130 4.320 -0.006 0.000 0.217 133 A C 2.465 180.051 177.584 0.002 0.000 1.191 133 A CA 2.159 54.193 52.037 -0.006 0.000 0.623 133 A CB -1.124 17.876 19.000 -0.000 0.000 0.826 133 A HN 0.235 nan 8.150 nan 0.000 0.444 134 V N 0.923 120.839 119.914 0.003 0.000 2.343 134 V HA -0.248 3.868 4.120 -0.006 0.000 0.247 134 V C 2.954 179.072 176.094 0.039 0.000 1.051 134 V CA 2.384 64.694 62.300 0.016 0.000 1.036 134 V CB -0.947 30.876 31.823 0.000 0.000 0.654 134 V HN 0.851 nan 8.190 nan 0.000 0.451 135 S N 0.871 116.586 115.700 0.025 0.000 2.465 135 S HA -0.078 4.389 4.470 -0.006 0.000 0.241 135 S C 1.636 176.269 174.600 0.055 0.000 1.000 135 S CA 1.277 59.510 58.200 0.054 0.000 0.964 135 S CB -0.312 62.910 63.200 0.036 0.000 0.763 135 S HN 0.607 nan 8.310 nan 0.000 0.512 136 A N 0.020 122.853 122.820 0.022 0.000 2.387 136 A HA 0.402 4.718 4.320 -0.006 0.000 0.234 136 A C 0.578 178.167 177.584 0.010 0.000 1.253 136 A CA -0.511 51.528 52.037 0.003 0.000 0.894 136 A CB 0.047 19.032 19.000 -0.025 0.000 0.963 136 A HN 0.643 nan 8.150 nan 0.000 0.508 137 Q N -0.178 119.638 119.800 0.026 0.000 2.245 137 Q HA 0.270 4.606 4.340 -0.006 0.000 0.256 137 Q C 0.741 176.745 176.000 0.007 0.000 0.942 137 Q CA -0.534 55.279 55.803 0.017 0.000 0.896 137 Q CB 1.998 30.750 28.738 0.023 0.000 1.272 137 Q HN 0.416 nan 8.270 nan 0.000 0.442 138 K N 2.020 122.413 120.400 -0.012 0.000 2.034 138 K HA -0.242 4.074 4.320 -0.006 0.000 0.214 138 K C 0.134 176.689 176.600 -0.074 0.000 1.051 138 K CA 2.053 58.317 56.287 -0.038 0.000 0.931 138 K CB 0.184 32.666 32.500 -0.030 0.000 0.715 138 K HN 0.587 nan 8.250 nan 0.000 0.446 139 D N 0.063 120.432 120.400 -0.051 0.000 2.328 139 D HA 0.124 4.761 4.640 -0.006 0.000 0.221 139 D C 1.017 177.283 176.300 -0.057 0.000 1.072 139 D CA 0.802 54.756 54.000 -0.077 0.000 0.850 139 D CB 0.334 41.108 40.800 -0.042 0.000 0.922 139 D HN 0.540 nan 8.370 nan 0.000 0.516 140 G N 1.436 110.237 108.800 0.003 0.000 2.627 140 G HA2 -0.341 3.615 3.960 -0.006 0.000 0.312 140 G HA3 -0.341 3.615 3.960 -0.006 0.000 0.312 140 G C -0.021 174.948 174.900 0.115 0.000 1.299 140 G CA 0.075 45.260 45.100 0.141 0.000 0.989 140 G HN 0.375 nan 8.290 nan 0.000 0.547 141 L N 1.117 122.444 121.223 0.173 0.000 2.315 141 L HA 0.616 4.952 4.340 -0.006 0.000 0.283 141 L C 0.559 177.458 176.870 0.048 0.000 1.089 141 L CA -0.075 54.814 54.840 0.082 0.000 0.833 141 L CB 0.333 42.418 42.059 0.043 0.000 1.170 141 L HN 0.470 nan 8.230 nan 0.000 0.442 142 L N 7.047 128.286 121.223 0.027 0.000 2.421 142 L HA 0.447 4.783 4.340 -0.006 0.000 0.263 142 L C -1.678 175.171 176.870 -0.035 0.000 1.122 142 L CA -1.751 53.064 54.840 -0.043 0.000 0.804 142 L CB 0.658 42.754 42.059 0.063 0.000 1.150 142 L HN 0.532 nan 8.230 nan 0.000 0.457 143 P HA 0.180 nan 4.420 nan 0.000 0.225 143 P C 0.473 177.870 177.300 0.163 0.000 1.813 143 P CA 0.275 63.339 63.100 -0.060 0.000 1.013 143 P CB 0.158 31.739 31.700 -0.198 0.000 1.961 144 I N -0.288 120.399 120.570 0.195 0.000 2.927 144 I HA -0.009 4.158 4.170 -0.006 0.000 0.268 144 I C 1.037 177.244 176.117 0.149 0.000 1.153 144 I CA 0.730 62.175 61.300 0.243 0.000 1.459 144 I CB 0.413 38.523 38.000 0.183 0.000 1.149 144 I HN 0.176 nan 8.210 nan 0.000 0.443 145 S N -1.410 114.366 115.700 0.126 0.000 2.632 145 S HA 0.257 4.723 4.470 -0.006 0.000 0.289 145 S C 0.299 174.967 174.600 0.113 0.000 1.115 145 S CA -0.719 57.555 58.200 0.124 0.000 0.889 145 S CB 1.989 65.272 63.200 0.139 0.000 1.116 145 S HN 0.135 nan 8.310 nan 0.000 0.486 146 Q N -0.035 119.813 119.800 0.080 0.000 2.152 146 Q HA -0.249 4.087 4.340 -0.006 0.000 0.206 146 Q C 1.295 177.255 176.000 -0.067 0.000 0.985 146 Q CA 2.286 58.070 55.803 -0.032 0.000 0.863 146 Q CB -0.356 28.314 28.738 -0.113 0.000 0.904 146 Q HN 0.901 nan 8.270 nan 0.000 0.422 147 H N -0.902 118.201 119.070 0.055 0.000 2.299 147 H HA -0.090 4.463 4.556 -0.004 0.000 0.302 147 H C 2.510 177.946 175.328 0.181 0.000 1.078 147 H CA 1.890 58.002 56.048 0.107 0.000 1.323 147 H CB -0.285 29.556 29.762 0.131 0.000 1.381 147 H HN 0.397 nan 8.280 nan 0.000 0.498 148 S N 0.390 116.260 115.700 0.283 0.000 2.368 148 S HA -0.124 4.342 4.470 -0.006 0.000 0.224 148 S C 2.179 176.906 174.600 0.211 0.000 1.029 148 S CA 1.230 59.595 58.200 0.274 0.000 0.988 148 S CB -0.595 62.700 63.200 0.160 0.000 0.838 148 S HN 0.332 nan 8.310 nan 0.000 0.462 149 I N 2.543 123.176 120.570 0.105 0.000 2.361 149 I HA -0.132 4.034 4.170 -0.006 0.000 0.251 149 I C 2.967 179.077 176.117 -0.012 0.000 1.133 149 I CA 1.014 62.340 61.300 0.043 0.000 1.413 149 I CB -0.586 37.428 38.000 0.023 0.000 1.073 149 I HN 0.417 nan 8.210 nan 0.000 0.424 150 A N 0.389 123.155 122.820 -0.089 0.000 2.076 150 A HA -0.174 4.143 4.320 -0.006 0.000 0.220 150 A C 1.777 179.140 177.584 -0.368 0.000 1.160 150 A CA 1.476 53.357 52.037 -0.260 0.000 0.653 150 A CB -0.830 17.934 19.000 -0.393 0.000 0.801 150 A HN 0.426 nan 8.150 nan 0.000 0.455 151 F N 0.005 119.949 119.950 -0.010 0.000 2.765 151 F HA 0.212 4.737 4.527 -0.004 0.000 0.302 151 F C 1.402 177.195 175.800 -0.011 0.000 1.111 151 F CA 0.069 58.059 58.000 -0.016 0.000 1.359 151 F CB -0.181 38.806 39.000 -0.022 0.000 1.097 151 F HN 0.030 nan 8.300 nan 0.000 0.577 152 S N 0.229 115.990 115.700 0.102 0.000 2.544 152 S HA 0.332 4.799 4.470 -0.006 0.000 0.290 152 S C 1.345 175.977 174.600 0.053 0.000 1.276 152 S CA 0.708 58.947 58.200 0.065 0.000 1.075 152 S CB -0.036 63.176 63.200 0.019 0.000 0.849 152 S HN 0.801 nan 8.310 nan 0.000 0.494 153 G N 4.970 113.807 108.800 0.062 0.000 2.175 153 G HA2 -0.269 3.688 3.960 -0.006 0.000 0.265 153 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.265 153 G C 0.666 175.601 174.900 0.059 0.000 0.979 153 G CA 0.641 45.772 45.100 0.052 0.000 0.663 153 G HN 0.731 nan 8.290 nan 0.000 0.533 154 R N -0.794 119.757 120.500 0.086 0.000 2.468 154 R HA 0.326 4.662 4.340 -0.006 0.000 0.280 154 R C -0.008 176.340 176.300 0.079 0.000 0.963 154 R CA 0.100 56.253 56.100 0.088 0.000 1.083 154 R CB 1.151 31.523 30.300 0.119 0.000 1.200 154 R HN 0.300 nan 8.270 nan 0.000 0.541 155 V N 1.495 121.447 119.914 0.065 0.000 2.378 155 V HA 0.450 4.567 4.120 -0.006 0.000 0.288 155 V C 0.232 176.300 176.094 -0.042 0.000 1.016 155 V CA -0.982 61.291 62.300 -0.046 0.000 0.840 155 V CB 1.377 33.136 31.823 -0.107 0.000 0.994 155 V HN 0.182 nan 8.190 nan 0.000 0.431 156 A N 4.670 127.422 122.820 -0.112 0.000 2.304 156 A HA 0.799 5.115 4.320 -0.006 0.000 0.271 156 A C -1.144 176.313 177.584 -0.211 0.000 1.091 156 A CA -0.156 51.857 52.037 -0.041 0.000 0.812 156 A CB 0.441 19.418 19.000 -0.038 0.000 1.056 156 A HN 0.711 nan 8.150 nan 0.000 0.489 157 Y N -0.678 119.631 120.300 0.016 0.000 2.446 157 Y HA 0.525 5.070 4.550 -0.009 0.000 0.345 157 Y C -0.097 175.859 175.900 0.094 0.000 0.984 157 Y CA -0.146 57.977 58.100 0.038 0.000 1.058 157 Y CB 2.145 40.614 38.460 0.015 0.000 1.220 157 Y HN 0.858 nan 8.280 nan 0.000 0.455 158 H N 0.841 119.980 119.070 0.114 0.000 2.823 158 H HA 0.543 5.095 4.556 -0.007 0.000 0.332 158 H C -0.065 175.334 175.328 0.118 0.000 0.980 158 H CA -0.767 55.328 56.048 0.079 0.000 1.286 158 H CB 1.108 30.885 29.762 0.026 0.000 1.541 158 H HN 0.873 nan 8.280 nan 0.000 0.521 159 G N 3.503 112.138 108.800 -0.275 0.000 2.380 159 G HA2 0.006 3.962 3.960 -0.006 0.000 0.242 159 G HA3 0.006 3.962 3.960 -0.006 0.000 0.242 159 G C -0.747 174.034 174.900 -0.198 0.000 1.298 159 G CA -0.227 44.767 45.100 -0.177 0.000 0.878 159 G HN 0.633 nan 8.290 nan 0.000 0.542 160 Y N 0.895 121.133 120.300 -0.104 0.000 2.526 160 Y HA 0.144 4.690 4.550 -0.007 0.000 0.330 160 Y C 1.344 177.200 175.900 -0.073 0.000 1.156 160 Y CA 0.158 58.231 58.100 -0.045 0.000 1.419 160 Y CB 0.900 39.351 38.460 -0.016 0.000 1.250 160 Y HN 0.704 nan 8.280 nan 0.000 0.540 161 E N 3.446 123.282 120.200 -0.607 0.000 2.526 161 E HA 0.324 4.670 4.350 -0.006 0.000 0.208 161 E C 0.754 176.998 176.600 -0.593 0.000 0.997 161 E CA 0.324 56.452 56.400 -0.454 0.000 0.961 161 E CB 0.428 29.985 29.700 -0.237 0.000 1.030 161 E HN 0.989 nan 8.360 nan 0.000 0.483 162 G N 1.626 109.686 108.800 -1.233 0.000 2.526 162 G HA2 -0.241 3.716 3.960 -0.006 0.000 0.250 162 G HA3 -0.241 3.716 3.960 -0.006 0.000 0.250 162 G C 0.370 174.996 174.900 -0.456 0.000 1.289 162 G CA -0.263 44.410 45.100 -0.711 0.000 0.947 162 G HN 0.177 nan 8.290 nan 0.000 0.517 163 I N -1.331 119.128 120.570 -0.184 0.000 4.035 163 I HA 0.656 4.822 4.170 -0.006 0.000 0.321 163 I C 1.544 177.627 176.117 -0.057 0.000 1.289 163 I CA 0.648 61.895 61.300 -0.089 0.000 1.236 163 I CB 0.033 38.022 38.000 -0.018 0.000 1.076 163 I HN 1.146 nan 8.210 nan 0.000 0.418 164 A N 2.559 125.343 122.820 -0.061 0.000 2.540 164 A HA 0.240 4.557 4.320 -0.006 0.000 0.239 164 A C -0.031 177.539 177.584 -0.025 0.000 1.061 164 A CA -0.279 51.742 52.037 -0.028 0.000 0.758 164 A CB -0.016 18.967 19.000 -0.029 0.000 0.991 164 A HN 0.481 nan 8.150 nan 0.000 0.502 165 L N 2.412 123.640 121.223 0.009 0.000 2.562 165 L HA 0.332 4.668 4.340 -0.006 0.000 0.271 165 L C -0.398 176.479 176.870 0.010 0.000 1.167 165 L CA 0.612 55.463 54.840 0.019 0.000 0.917 165 L CB 0.185 42.298 42.059 0.089 0.000 1.187 165 L HN 0.652 nan 8.230 nan 0.000 0.482 166 D N 4.207 124.600 120.400 -0.012 0.000 2.402 166 D HA 0.179 4.816 4.640 -0.006 0.000 0.252 166 D C 0.646 176.938 176.300 -0.013 0.000 1.294 166 D CA -0.372 53.623 54.000 -0.009 0.000 0.948 166 D CB 0.785 41.571 40.800 -0.023 0.000 1.202 166 D HN 0.607 nan 8.370 nan 0.000 0.561 167 L N 2.138 123.364 121.223 0.006 0.000 2.275 167 L HA -0.097 4.239 4.340 -0.006 0.000 0.215 167 L C 2.283 179.147 176.870 -0.010 0.000 1.119 167 L CA 1.152 55.992 54.840 0.001 0.000 0.790 167 L CB -0.341 41.737 42.059 0.031 0.000 0.919 167 L HN 0.421 nan 8.230 nan 0.000 0.443 168 S N -0.799 114.897 115.700 -0.005 0.000 2.469 168 S HA -0.247 4.219 4.470 -0.006 0.000 0.238 168 S C 1.740 176.335 174.600 -0.009 0.000 0.998 168 S CA 1.230 59.426 58.200 -0.006 0.000 0.957 168 S CB -0.278 62.921 63.200 -0.003 0.000 0.764 168 S HN 0.528 nan 8.310 nan 0.000 0.514 169 E N 1.162 121.354 120.200 -0.013 0.000 2.265 169 E HA -0.133 4.213 4.350 -0.006 0.000 0.196 169 E C 2.182 178.754 176.600 -0.045 0.000 0.996 169 E CA 0.557 56.956 56.400 -0.002 0.000 0.832 169 E CB -0.037 29.665 29.700 0.003 0.000 0.756 169 E HN 0.606 nan 8.360 nan 0.000 0.491 170 R N 0.347 120.806 120.500 -0.069 0.000 2.083 170 R HA -0.181 4.155 4.340 -0.006 0.000 0.237 170 R C 2.179 178.430 176.300 -0.082 0.000 1.137 170 R CA 1.829 57.869 56.100 -0.100 0.000 0.951 170 R CB -0.163 30.086 30.300 -0.085 0.000 0.851 170 R HN 0.105 nan 8.270 nan 0.000 0.434 171 E N 0.098 120.271 120.200 -0.045 0.000 2.110 171 E HA -0.136 4.210 4.350 -0.006 0.000 0.193 171 E C 1.979 178.568 176.600 -0.018 0.000 0.988 171 E CA 1.181 57.562 56.400 -0.031 0.000 0.804 171 E CB -0.033 29.657 29.700 -0.016 0.000 0.745 171 E HN 0.236 nan 8.360 nan 0.000 0.458 172 R N -0.079 120.427 120.500 0.010 0.000 2.092 172 R HA -0.010 4.326 4.340 -0.006 0.000 0.231 172 R C 2.367 178.708 176.300 0.067 0.000 1.119 172 R CA 0.832 56.974 56.100 0.071 0.000 0.970 172 R CB -0.351 30.035 30.300 0.143 0.000 0.864 172 R HN 0.177 nan 8.270 nan 0.000 0.440 173 L N 0.090 121.263 121.223 -0.084 0.000 2.017 173 L HA -0.200 4.136 4.340 -0.006 0.000 0.208 173 L C 2.375 179.145 176.870 -0.167 0.000 1.073 173 L CA 1.172 55.837 54.840 -0.292 0.000 0.745 173 L CB -0.443 41.377 42.059 -0.398 0.000 0.894 173 L HN 0.032 nan 8.230 nan 0.000 0.432 174 V N -0.104 119.734 119.914 -0.125 0.000 2.343 174 V HA -0.304 3.812 4.120 -0.006 0.000 0.247 174 V C 2.709 178.768 176.094 -0.058 0.000 1.051 174 V CA 1.828 64.070 62.300 -0.097 0.000 1.036 174 V CB -0.896 30.877 31.823 -0.084 0.000 0.654 174 V HN 0.496 nan 8.190 nan 0.000 0.451 175 A N -0.214 122.587 122.820 -0.031 0.000 1.877 175 A HA -0.248 4.068 4.320 -0.006 0.000 0.216 175 A C 2.027 179.615 177.584 0.006 0.000 1.186 175 A CA 2.044 54.076 52.037 -0.008 0.000 0.620 175 A CB -0.624 18.380 19.000 0.007 0.000 0.822 175 A HN 0.531 nan 8.150 nan 0.000 0.443 176 D N -0.517 119.900 120.400 0.028 0.000 2.117 176 D HA -0.114 4.522 4.640 -0.006 0.000 0.198 176 D C 1.868 178.176 176.300 0.015 0.000 0.982 176 D CA 1.215 55.249 54.000 0.056 0.000 0.828 176 D CB -0.408 40.481 40.800 0.149 0.000 0.967 176 D HN 0.318 nan 8.370 nan 0.000 0.464 177 L N 0.314 121.517 121.223 -0.034 0.000 2.046 177 L HA -0.006 4.331 4.340 -0.006 0.000 0.208 177 L C 1.548 178.395 176.870 -0.038 0.000 1.077 177 L CA 2.048 56.853 54.840 -0.059 0.000 0.747 177 L CB -0.860 41.136 42.059 -0.105 0.000 0.896 177 L HN 0.249 nan 8.230 nan 0.000 0.432 178 G N -0.498 108.282 108.800 -0.033 0.000 2.622 178 G HA2 -0.524 3.432 3.960 -0.006 0.000 0.307 178 G HA3 -0.524 3.432 3.960 -0.006 0.000 0.307 178 G C 0.470 175.352 174.900 -0.030 0.000 1.226 178 G CA 0.659 45.745 45.100 -0.025 0.000 0.997 178 G HN 0.569 nan 8.290 nan 0.000 0.551 179 D N 1.163 121.552 120.400 -0.019 0.000 2.427 179 D HA 0.259 4.895 4.640 -0.006 0.000 0.224 179 D C 0.928 177.220 176.300 -0.013 0.000 1.157 179 D CA 0.294 54.283 54.000 -0.018 0.000 0.828 179 D CB -0.143 40.650 40.800 -0.012 0.000 0.974 179 D HN 0.547 nan 8.370 nan 0.000 0.498 180 K N -0.941 119.448 120.400 -0.018 0.000 2.148 180 K HA 0.380 4.697 4.320 -0.006 0.000 0.239 180 K C 0.593 177.174 176.600 -0.033 0.000 1.018 180 K CA -0.297 55.981 56.287 -0.015 0.000 0.923 180 K CB 1.259 33.750 32.500 -0.014 0.000 1.117 180 K HN 0.023 nan 8.250 nan 0.000 0.477 181 S N -1.135 114.548 115.700 -0.028 0.000 2.937 181 S HA 0.260 4.727 4.470 -0.006 0.000 0.252 181 S C -0.047 174.502 174.600 -0.086 0.000 1.022 181 S CA -0.622 57.544 58.200 -0.058 0.000 1.079 181 S CB 0.227 63.406 63.200 -0.034 0.000 1.035 181 S HN 0.224 nan 8.310 nan 0.000 0.594 185 L N 5.671 126.893 121.223 -0.001 0.000 2.282 185 L HA 0.445 4.782 4.340 -0.006 0.000 0.287 185 L C 0.502 177.492 176.870 0.200 0.000 1.075 185 L CA -0.590 54.344 54.840 0.156 0.000 0.839 185 L CB 0.302 42.449 42.059 0.146 0.000 1.219 185 L HN 0.434 nan 8.230 nan 0.000 0.434 186 R N 3.647 124.273 120.500 0.210 0.000 2.523 186 R HA -0.083 4.254 4.340 -0.006 0.000 0.281 186 R C 0.804 177.169 176.300 0.108 0.000 0.969 186 R CA 0.555 56.753 56.100 0.162 0.000 1.093 186 R CB -0.304 30.086 30.300 0.151 0.000 0.917 186 R HN 0.634 nan 8.270 nan 0.000 0.408 187 N N 0.933 119.630 118.700 -0.005 0.000 2.708 187 N HA -0.311 4.426 4.740 -0.006 0.000 0.251 187 N C 0.219 175.606 175.510 -0.206 0.000 1.123 187 N CA 1.714 54.656 53.050 -0.181 0.000 0.739 187 N CB -1.111 37.152 38.487 -0.373 0.000 1.113 187 N HN 0.881 nan 8.380 nan 0.000 0.561 188 H N -1.991 117.013 119.070 -0.111 0.000 3.051 188 H HA 0.336 4.888 4.556 -0.006 0.000 0.218 188 H C 1.174 176.575 175.328 0.122 0.000 0.898 188 H CA 0.622 56.661 56.048 -0.015 0.000 0.989 188 H CB 1.235 31.122 29.762 0.208 0.000 1.343 188 H HN 0.340 nan 8.280 nan 0.000 0.499 189 G N 1.083 109.974 108.800 0.153 0.000 2.240 189 G HA2 0.024 3.981 3.960 -0.006 0.000 0.199 189 G HA3 0.024 3.981 3.960 -0.006 0.000 0.199 189 G C -1.826 173.075 174.900 0.000 0.000 1.342 189 G CA -0.333 44.810 45.100 0.073 0.000 1.145 189 G HN 0.126 nan 8.290 nan 0.000 0.477 190 L N 0.408 121.587 121.223 -0.073 0.000 2.381 190 L HA 0.843 5.180 4.340 -0.006 0.000 0.268 190 L C -0.606 176.225 176.870 -0.064 0.000 0.997 190 L CA -0.819 53.948 54.840 -0.121 0.000 0.818 190 L CB 2.142 44.082 42.059 -0.199 0.000 1.310 190 L HN 0.675 nan 8.230 nan 0.000 0.416 191 L N 2.536 123.698 121.223 -0.102 0.000 2.381 191 L HA 0.694 5.031 4.340 -0.006 0.000 0.274 191 L C -0.463 176.298 176.870 -0.182 0.000 0.988 191 L CA -0.005 54.773 54.840 -0.104 0.000 0.824 191 L CB 2.091 44.072 42.059 -0.130 0.000 1.263 191 L HN 0.753 nan 8.230 nan 0.000 0.410 192 T N 1.232 115.671 114.554 -0.191 0.000 2.841 192 T HA 0.812 5.159 4.350 -0.006 0.000 0.283 192 T C -0.066 174.509 174.700 -0.209 0.000 1.000 192 T CA -0.346 61.627 62.100 -0.211 0.000 0.977 192 T CB 1.681 70.408 68.868 -0.235 0.000 0.979 192 T HN 0.738 nan 8.240 nan 0.000 0.446 193 G N 0.455 109.136 108.800 -0.199 0.000 2.489 193 G HA2 0.809 4.766 3.960 -0.006 0.000 0.327 193 G HA3 0.809 4.766 3.960 -0.006 0.000 0.327 193 G C -0.299 174.464 174.900 -0.229 0.000 1.189 193 G CA -0.745 44.245 45.100 -0.183 0.000 0.962 193 G HN 1.160 nan 8.290 nan 0.000 0.486 194 G N -1.893 106.814 108.800 -0.154 0.000 2.684 194 G HA2 0.557 4.513 3.960 -0.006 0.000 0.290 194 G HA3 0.557 4.513 3.960 -0.006 0.000 0.290 194 G C 0.584 175.565 174.900 0.134 0.000 1.425 194 G CA 0.297 45.324 45.100 -0.122 0.000 0.822 194 G HN 1.396 nan 8.290 nan 0.000 0.482 195 V N -1.761 118.367 119.914 0.358 0.000 3.380 195 V HA 0.394 4.510 4.120 -0.006 0.000 0.268 195 V C 0.771 176.911 176.094 0.076 0.000 1.168 195 V CA 1.267 63.657 62.300 0.150 0.000 1.156 195 V CB -1.194 30.665 31.823 0.061 0.000 0.785 195 V HN 1.427 nan 8.190 nan 0.000 0.487 196 S N -3.217 112.526 115.700 0.072 0.000 2.611 196 S HA 0.509 4.975 4.470 -0.006 0.000 0.268 196 S C 0.089 174.646 174.600 -0.072 0.000 1.156 196 S CA 0.074 58.260 58.200 -0.024 0.000 0.817 196 S CB 1.446 64.596 63.200 -0.082 0.000 1.122 196 S HN -0.039 nan 8.310 nan 0.000 0.466 197 V N 1.617 121.440 119.914 -0.152 0.000 2.287 197 V HA -0.197 3.919 4.120 -0.006 0.000 0.248 197 V C 2.536 178.453 176.094 -0.295 0.000 1.053 197 V CA 2.733 64.912 62.300 -0.202 0.000 1.027 197 V CB -1.324 30.369 31.823 -0.218 0.000 0.646 197 V HN 0.947 nan 8.190 nan 0.000 0.447 198 E N -0.764 119.115 120.200 -0.535 0.000 2.058 198 E HA -0.244 4.103 4.350 -0.006 0.000 0.194 198 E C 2.151 178.722 176.600 -0.049 0.000 0.997 198 E CA 1.680 57.775 56.400 -0.509 0.000 0.801 198 E CB -0.464 28.844 29.700 -0.652 0.000 0.746 198 E HN 0.769 nan 8.360 nan 0.000 0.450 199 H N -0.089 118.891 119.070 -0.149 0.000 2.290 199 H HA -0.103 4.449 4.556 -0.007 0.000 0.298 199 H C 2.015 177.305 175.328 -0.063 0.000 1.087 199 H CA 1.298 57.296 56.048 -0.084 0.000 1.291 199 H CB 0.041 29.756 29.762 -0.079 0.000 1.369 199 H HN 0.244 nan 8.280 nan 0.000 0.492 200 A N 1.569 124.263 122.820 -0.210 0.000 1.902 200 A HA -0.135 4.181 4.320 -0.006 0.000 0.217 200 A C 2.455 179.928 177.584 -0.184 0.000 1.181 200 A CA 1.312 53.184 52.037 -0.274 0.000 0.623 200 A CB -0.510 18.352 19.000 -0.229 0.000 0.818 200 A HN 0.434 nan 8.150 nan 0.000 0.443 201 I N -0.010 120.520 120.570 -0.065 0.000 2.226 201 I HA -0.248 3.918 4.170 -0.006 0.000 0.245 201 I C 2.639 178.839 176.117 0.139 0.000 1.100 201 I CA 1.984 63.333 61.300 0.082 0.000 1.374 201 I CB -1.183 37.029 38.000 0.353 0.000 1.057 201 I HN 0.608 nan 8.210 nan 0.000 0.413 202 Q N 0.325 120.175 119.800 0.083 0.000 2.167 202 Q HA -0.203 4.134 4.340 -0.006 0.000 0.202 202 Q C 2.133 178.114 176.000 -0.032 0.000 0.970 202 Q CA 1.222 56.972 55.803 -0.089 0.000 0.855 202 Q CB 0.136 28.716 28.738 -0.263 0.000 0.911 202 Q HN 0.534 nan 8.270 nan 0.000 0.438 203 Q N 0.004 119.783 119.800 -0.034 0.000 2.079 203 Q HA -0.151 4.186 4.340 -0.006 0.000 0.200 203 Q C 2.213 178.243 176.000 0.050 0.000 0.974 203 Q CA 1.051 56.890 55.803 0.060 0.000 0.840 203 Q CB -0.063 28.644 28.738 -0.052 0.000 0.898 203 Q HN 0.332 nan 8.270 nan 0.000 0.430 204 L N 0.299 121.448 121.223 -0.123 0.000 2.012 204 L HA -0.231 4.106 4.340 -0.006 0.000 0.210 204 L C 2.241 178.896 176.870 -0.358 0.000 1.073 204 L CA 2.075 56.724 54.840 -0.318 0.000 0.748 204 L CB -0.839 40.953 42.059 -0.445 0.000 0.891 204 L HN 0.285 nan 8.230 nan 0.000 0.431 205 H N -1.105 117.805 119.070 -0.267 0.000 2.289 205 H HA -0.227 4.325 4.556 -0.005 0.000 0.296 205 H C 2.067 177.466 175.328 0.119 0.000 1.091 205 H CA 1.326 57.379 56.048 0.007 0.000 1.274 205 H CB 0.143 30.146 29.762 0.401 0.000 1.364 205 H HN 0.521 nan 8.280 nan 0.000 0.490 206 A N 0.584 123.577 122.820 0.289 0.000 1.902 206 A HA -0.163 4.154 4.320 -0.006 0.000 0.217 206 A C 2.340 180.152 177.584 0.380 0.000 1.181 206 A CA 1.531 53.796 52.037 0.381 0.000 0.623 206 A CB -0.729 18.497 19.000 0.376 0.000 0.818 206 A HN 0.458 nan 8.150 nan 0.000 0.443 207 L N -0.312 120.993 121.223 0.135 0.000 2.056 207 L HA -0.095 4.241 4.340 -0.006 0.000 0.207 207 L C 2.189 178.971 176.870 -0.147 0.000 1.078 207 L CA 2.052 56.744 54.840 -0.247 0.000 0.749 207 L CB -0.536 41.161 42.059 -0.604 0.000 0.901 207 L HN 0.351 nan 8.230 nan 0.000 0.433 208 E N -1.292 118.817 120.200 -0.151 0.000 2.106 208 E HA -0.238 4.108 4.350 -0.006 0.000 0.192 208 E C 2.085 178.750 176.600 0.108 0.000 0.984 208 E CA 1.086 57.412 56.400 -0.123 0.000 0.806 208 E CB -0.407 29.076 29.700 -0.362 0.000 0.750 208 E HN 0.540 nan 8.360 nan 0.000 0.458 209 Y N 1.392 121.713 120.300 0.036 0.000 2.242 209 Y HA -0.083 4.463 4.550 -0.007 0.000 0.291 209 Y C 2.245 178.123 175.900 -0.038 0.000 1.137 209 Y CA 0.850 58.960 58.100 0.017 0.000 1.181 209 Y CB -0.625 37.817 38.460 -0.030 0.000 0.989 209 Y HN -0.017 nan 8.280 nan 0.000 0.527 210 A N -0.816 122.025 122.820 0.035 0.000 1.908 210 A HA -0.248 4.068 4.320 -0.006 0.000 0.218 210 A C 2.473 180.025 177.584 -0.053 0.000 1.181 210 A CA 1.938 53.964 52.037 -0.017 0.000 0.627 210 A CB -1.563 17.507 19.000 0.116 0.000 0.818 210 A HN 0.584 nan 8.150 nan 0.000 0.445 211 C N -0.519 118.757 119.300 -0.040 0.000 2.432 211 C HA -0.133 4.323 4.460 -0.006 0.000 0.277 211 C C 2.616 177.594 174.990 -0.020 0.000 1.249 211 C CA 1.142 60.140 59.018 -0.033 0.000 1.725 211 C CB -1.966 25.747 27.740 -0.044 0.000 2.028 211 C HN 0.739 nan 8.230 nan 0.000 0.477 212 N N 0.948 119.650 118.700 0.002 0.000 2.061 212 N HA -0.148 4.588 4.740 -0.006 0.000 0.193 212 N C 1.481 176.957 175.510 -0.056 0.000 1.030 212 N CA 1.467 54.528 53.050 0.019 0.000 0.856 212 N CB -0.262 38.297 38.487 0.120 0.000 1.023 212 N HN 0.486 nan 8.380 nan 0.000 0.424 213 I N 0.835 121.300 120.570 -0.175 0.000 2.315 213 I HA -0.274 3.892 4.170 -0.006 0.000 0.248 213 I C 2.683 178.753 176.117 -0.078 0.000 1.117 213 I CA 1.013 62.199 61.300 -0.190 0.000 1.404 213 I CB -0.200 37.614 38.000 -0.310 0.000 1.071 213 I HN 0.243 nan 8.210 nan 0.000 0.419 214 Q N 0.919 120.690 119.800 -0.047 0.000 2.084 214 Q HA -0.211 4.125 4.340 -0.006 0.000 0.202 214 Q C 2.284 178.286 176.000 0.004 0.000 0.978 214 Q CA 1.608 57.411 55.803 -0.001 0.000 0.844 214 Q CB 0.146 28.892 28.738 0.014 0.000 0.898 214 Q HN 0.334 nan 8.270 nan 0.000 0.426 215 I N 1.036 121.605 120.570 -0.002 0.000 2.226 215 I HA -0.229 3.937 4.170 -0.006 0.000 0.245 215 I C 2.394 178.513 176.117 0.003 0.000 1.100 215 I CA 1.476 62.779 61.300 0.005 0.000 1.374 215 I CB -1.843 36.162 38.000 0.008 0.000 1.057 215 I HN 0.322 nan 8.210 nan 0.000 0.413 216 A N 0.836 123.653 122.820 -0.004 0.000 1.858 216 A HA -0.114 4.202 4.320 -0.006 0.000 0.216 216 A C 2.563 180.143 177.584 -0.006 0.000 1.190 216 A CA 2.145 54.180 52.037 -0.004 0.000 0.617 216 A CB -0.972 18.023 19.000 -0.009 0.000 0.827 216 A HN 0.401 nan 8.150 nan 0.000 0.443 217 A N 0.111 122.926 122.820 -0.009 0.000 1.972 217 A HA -0.196 4.120 4.320 -0.006 0.000 0.219 217 A C 2.103 179.684 177.584 -0.006 0.000 1.169 217 A CA 1.713 53.745 52.037 -0.008 0.000 0.635 217 A CB -0.593 18.406 19.000 -0.000 0.000 0.810 217 A HN 0.800 nan 8.150 nan 0.000 0.446 218 Q N -0.837 118.967 119.800 0.006 0.000 2.320 218 Q HA 0.135 4.471 4.340 -0.006 0.000 0.201 218 Q C 1.464 177.465 176.000 0.003 0.000 0.910 218 Q CA 0.825 56.634 55.803 0.009 0.000 0.946 218 Q CB -0.288 28.466 28.738 0.028 0.000 1.062 218 Q HN 0.397 nan 8.270 nan 0.000 0.503 219 S N 1.240 116.940 115.700 -0.001 0.000 2.381 219 S HA -0.232 4.235 4.470 -0.006 0.000 0.230 219 S C 1.746 176.344 174.600 -0.003 0.000 1.052 219 S CA 1.714 59.913 58.200 -0.001 0.000 1.068 219 S CB -0.279 62.919 63.200 -0.002 0.000 0.918 219 S HN 0.675 nan 8.310 nan 0.000 0.448 220 A N -0.174 122.641 122.820 -0.008 0.000 2.307 220 A HA 0.573 4.889 4.320 -0.006 0.000 0.218 220 A C 0.972 178.550 177.584 -0.010 0.000 1.228 220 A CA 0.616 52.647 52.037 -0.010 0.000 0.857 220 A CB -0.826 18.166 19.000 -0.015 0.000 0.897 220 A HN 1.407 nan 8.150 nan 0.000 0.495 221 G N -0.683 108.114 108.800 -0.006 0.000 2.640 221 G HA2 -0.099 3.857 3.960 -0.006 0.000 0.686 221 G HA3 -0.099 3.857 3.960 -0.006 0.000 0.686 221 G C -0.038 174.861 174.900 -0.003 0.000 1.229 221 G CA -0.246 44.853 45.100 -0.002 0.000 0.796 221 G HN 0.078 nan 8.290 nan 0.000 0.654 222 N N 0.302 119.011 118.700 0.014 0.000 2.289 222 N HA -0.053 4.684 4.740 -0.006 0.000 0.184 222 N C 2.626 178.136 175.510 -0.001 0.000 1.016 222 N CA 1.816 54.886 53.050 0.032 0.000 0.872 222 N CB -0.263 38.269 38.487 0.075 0.000 0.973 222 N HN 1.107 nan 8.380 nan 0.000 0.433 223 A N 0.801 123.617 122.820 -0.007 0.000 2.178 223 A HA -0.092 4.225 4.320 -0.006 0.000 0.218 223 A C 1.660 179.209 177.584 -0.059 0.000 1.157 223 A CA 1.040 53.062 52.037 -0.024 0.000 0.689 223 A CB -0.103 18.890 19.000 -0.012 0.000 0.787 223 A HN 0.122 nan 8.150 nan 0.000 0.465 224 E N -0.453 119.708 120.200 -0.065 0.000 2.489 224 E HA 0.152 4.498 4.350 -0.006 0.000 0.193 224 E C 0.078 176.594 176.600 -0.140 0.000 1.057 224 E CA -0.006 56.345 56.400 -0.082 0.000 0.866 224 E CB -0.063 29.603 29.700 -0.056 0.000 0.916 224 E HN 0.602 nan 8.360 nan 0.000 0.500 225 L N 0.764 121.860 121.223 -0.211 0.000 2.395 225 L HA 0.251 4.588 4.340 -0.006 0.000 0.269 225 L C 0.168 176.701 176.870 -0.561 0.000 1.133 225 L CA -0.518 54.096 54.840 -0.377 0.000 0.812 225 L CB 1.294 43.072 42.059 -0.467 0.000 1.125 225 L HN -0.199 nan 8.230 nan 0.000 0.452 226 V N 3.084 122.681 119.914 -0.529 0.000 2.487 226 V HA 0.513 4.630 4.120 -0.006 0.000 0.298 226 V C -0.753 175.074 176.094 -0.444 0.000 1.028 226 V CA -0.348 61.672 62.300 -0.466 0.000 0.860 226 V CB 1.486 33.189 31.823 -0.199 0.000 0.991 226 V HN 0.433 nan 8.190 nan 0.000 0.427 227 F N 6.051 126.004 119.950 0.005 0.000 2.440 227 F HA 0.749 5.273 4.527 -0.005 0.000 0.328 227 F C -1.778 174.026 175.800 0.006 0.000 1.070 227 F CA -2.613 55.392 58.000 0.007 0.000 1.011 227 F CB 0.437 39.441 39.000 0.008 0.000 1.226 227 F HN 0.355 nan 8.300 nan 0.000 0.491 228 P HA 0.198 nan 4.420 nan 0.000 0.272 228 P C -2.594 174.767 177.300 0.103 0.000 1.240 228 P CA -0.969 62.200 63.100 0.114 0.000 0.791 228 P CB -0.241 31.509 31.700 0.084 0.000 0.978 229 P HA 0.011 nan 4.420 nan 0.000 0.266 229 P C 0.833 178.158 177.300 0.042 0.000 1.193 229 P CA -0.010 63.120 63.100 0.050 0.000 0.770 229 P CB 0.454 32.173 31.700 0.032 0.000 0.836 230 R N 3.094 123.615 120.500 0.034 0.000 2.113 230 R HA -0.227 4.109 4.340 -0.006 0.000 0.244 230 R C 1.624 177.929 176.300 0.009 0.000 1.142 230 R CA 1.983 58.092 56.100 0.016 0.000 0.953 230 R CB -0.809 29.497 30.300 0.011 0.000 0.860 230 R HN 0.422 nan 8.270 nan 0.000 0.438 231 E N -0.196 120.010 120.200 0.010 0.000 2.204 231 E HA -0.096 4.250 4.350 -0.006 0.000 0.194 231 E C 2.017 178.619 176.600 0.004 0.000 0.989 231 E CA 1.198 57.601 56.400 0.005 0.000 0.824 231 E CB -0.113 29.590 29.700 0.005 0.000 0.756 231 E HN 0.271 nan 8.360 nan 0.000 0.477 232 V N 1.346 121.266 119.914 0.009 0.000 2.358 232 V HA -0.218 3.899 4.120 -0.006 0.000 0.246 232 V C 2.348 178.444 176.094 0.003 0.000 1.047 232 V CA 1.254 63.558 62.300 0.008 0.000 1.035 232 V CB -0.394 31.439 31.823 0.016 0.000 0.658 232 V HN 0.177 nan 8.190 nan 0.000 0.452 233 I N 0.652 121.225 120.570 0.005 0.000 2.142 233 I HA -0.238 3.929 4.170 -0.006 0.000 0.240 233 I C 2.727 178.838 176.117 -0.010 0.000 1.078 233 I CA 1.591 62.889 61.300 -0.004 0.000 1.343 233 I CB -0.731 37.261 38.000 -0.012 0.000 1.046 233 I HN 0.268 nan 8.210 nan 0.000 0.405 234 A N 1.053 123.868 122.820 -0.008 0.000 1.948 234 A HA -0.308 4.008 4.320 -0.006 0.000 0.220 234 A C 2.558 180.136 177.584 -0.011 0.000 1.177 234 A CA 2.801 54.832 52.037 -0.009 0.000 0.636 234 A CB -0.984 18.012 19.000 -0.007 0.000 0.815 234 A HN 0.428 nan 8.150 nan 0.000 0.449 235 K N -0.355 120.039 120.400 -0.010 0.000 2.217 235 K HA 0.151 4.468 4.320 -0.006 0.000 0.202 235 K C 2.059 178.647 176.600 -0.020 0.000 1.051 235 K CA 1.541 57.820 56.287 -0.013 0.000 0.952 235 K CB -1.598 30.895 32.500 -0.011 0.000 0.736 235 K HN 1.105 nan 8.250 nan 0.000 0.453 236 V N 0.450 120.350 119.914 -0.023 0.000 2.591 236 V HA -0.104 4.012 4.120 -0.006 0.000 0.249 236 V C 1.858 177.928 176.094 -0.040 0.000 1.053 236 V CA 1.714 63.993 62.300 -0.036 0.000 1.068 236 V CB -0.486 31.312 31.823 -0.042 0.000 0.689 236 V HN 0.754 nan 8.190 nan 0.000 0.462 237 E N 0.827 121.011 120.200 -0.028 0.000 2.403 237 E HA 0.239 4.585 4.350 -0.006 0.000 0.187 237 E C 1.569 178.157 176.600 -0.019 0.000 1.073 237 E CA 0.704 57.090 56.400 -0.023 0.000 0.888 237 E CB 0.005 29.699 29.700 -0.011 0.000 1.035 237 E HN 0.700 nan 8.360 nan 0.000 0.471 238 E N 1.118 121.305 120.200 -0.021 0.000 2.307 238 E HA 0.011 4.357 4.350 -0.006 0.000 0.195 238 E C 1.326 177.912 176.600 -0.024 0.000 0.975 238 E CA 0.059 56.448 56.400 -0.019 0.000 0.878 238 E CB -0.209 29.481 29.700 -0.016 0.000 0.845 238 E HN 0.066 nan 8.360 nan 0.000 0.488 239 Q N 0.846 120.628 119.800 -0.030 0.000 3.107 239 Q HA 0.497 4.834 4.340 -0.006 0.000 0.268 239 Q C -0.222 175.754 176.000 -0.041 0.000 1.382 239 Q CA 0.238 56.019 55.803 -0.036 0.000 0.927 239 Q CB -0.540 28.172 28.738 -0.044 0.000 1.755 239 Q HN 0.596 nan 8.270 nan 0.000 0.545 247 N N 1.149 119.707 118.700 -0.237 0.000 2.402 247 N HA 0.132 4.869 4.740 -0.006 0.000 0.174 247 N C 1.692 177.151 175.510 -0.085 0.000 1.027 247 N CA 0.826 53.800 53.050 -0.128 0.000 0.891 247 N CB -0.007 38.422 38.487 -0.096 0.000 1.016 247 N HN 0.371 nan 8.380 nan 0.000 0.439 248 G N 1.854 110.602 108.800 -0.088 0.000 2.855 248 G HA2 -0.005 3.951 3.960 -0.006 0.000 0.248 248 G HA3 -0.005 3.951 3.960 -0.006 0.000 0.248 248 G C -1.160 173.730 174.900 -0.016 0.000 1.243 248 G CA -0.497 44.575 45.100 -0.048 0.000 0.881 248 G HN 0.122 nan 8.290 nan 0.000 0.598 249 P HA -0.004 nan 4.420 nan 0.000 0.225 249 P C 1.796 179.124 177.300 0.048 0.000 1.156 249 P CA 1.229 64.344 63.100 0.025 0.000 0.787 249 P CB 0.005 31.718 31.700 0.021 0.000 0.802 250 G N 0.679 109.502 108.800 0.038 0.000 2.422 250 G HA2 -0.183 3.773 3.960 -0.006 0.000 0.218 250 G HA3 -0.183 3.773 3.960 -0.006 0.000 0.218 250 G C 1.641 176.607 174.900 0.109 0.000 1.146 250 G CA 0.591 45.729 45.100 0.064 0.000 0.769 250 G HN 0.159 nan 8.290 nan 0.000 0.547 251 V N 1.446 121.406 119.914 0.076 0.000 2.295 251 V HA -0.119 3.998 4.120 -0.006 0.000 0.246 251 V C 3.301 179.514 176.094 0.199 0.000 1.049 251 V CA 2.064 64.430 62.300 0.109 0.000 1.024 251 V CB -0.812 31.030 31.823 0.032 0.000 0.648 251 V HN 0.470 nan 8.190 nan 0.000 0.447 252 A N -0.146 122.763 122.820 0.149 0.000 1.873 252 A HA -0.224 4.092 4.320 -0.006 0.000 0.215 252 A C 2.404 180.132 177.584 0.240 0.000 1.186 252 A CA 1.900 54.052 52.037 0.192 0.000 0.616 252 A CB -0.579 18.491 19.000 0.117 0.000 0.823 252 A HN 0.458 nan 8.150 nan 0.000 0.442 253 R N -1.195 119.412 120.500 0.179 0.000 2.094 253 R HA -0.270 4.067 4.340 -0.006 0.000 0.239 253 R C 2.178 178.593 176.300 0.191 0.000 1.137 253 R CA 2.305 58.498 56.100 0.154 0.000 0.943 253 R CB -0.592 29.777 30.300 0.115 0.000 0.850 253 R HN 0.782 nan 8.270 nan 0.000 0.433 254 H N -0.701 118.457 119.070 0.146 0.000 2.319 254 H HA -0.223 4.330 4.556 -0.005 0.000 0.299 254 H C 1.905 177.365 175.328 0.220 0.000 1.092 254 H CA 2.362 58.511 56.048 0.167 0.000 1.302 254 H CB -0.360 29.508 29.762 0.177 0.000 1.373 254 H HN 0.443 nan 8.280 nan 0.000 0.497 255 W N 1.425 122.883 121.300 0.264 0.000 2.379 255 W HA -0.193 4.463 4.660 -0.007 0.000 0.307 255 W C 1.379 177.956 176.519 0.097 0.000 1.200 255 W CA 1.324 58.782 57.345 0.188 0.000 1.297 255 W CB -0.367 29.182 29.460 0.149 0.000 1.140 255 W HN 0.298 nan 8.180 nan 0.000 0.507 256 N N 1.140 119.953 118.700 0.187 0.000 2.137 256 N HA -0.191 4.545 4.740 -0.006 0.000 0.190 256 N C 1.868 177.335 175.510 -0.070 0.000 1.017 256 N CA 2.412 55.489 53.050 0.044 0.000 0.859 256 N CB -1.160 37.397 38.487 0.116 0.000 1.002 256 N HN 0.215 nan 8.380 nan 0.000 0.428 257 A N 1.107 123.894 122.820 -0.056 0.000 1.902 257 A HA -0.034 4.282 4.320 -0.006 0.000 0.217 257 A C 2.379 179.866 177.584 -0.162 0.000 1.181 257 A CA 0.861 52.841 52.037 -0.095 0.000 0.623 257 A CB -0.754 18.192 19.000 -0.091 0.000 0.818 257 A HN 0.219 nan 8.150 nan 0.000 0.443 258 L N -0.301 120.786 121.223 -0.227 0.000 2.042 258 L HA -0.205 4.131 4.340 -0.006 0.000 0.210 258 L C 2.395 179.042 176.870 -0.371 0.000 1.076 258 L CA 0.856 55.518 54.840 -0.297 0.000 0.749 258 L CB -0.497 41.371 42.059 -0.318 0.000 0.893 258 L HN 0.327 nan 8.230 nan 0.000 0.432 259 I N -0.219 120.073 120.570 -0.463 0.000 2.252 259 I HA -0.232 3.934 4.170 -0.006 0.000 0.245 259 I C 2.692 178.710 176.117 -0.164 0.000 1.102 259 I CA 1.451 62.534 61.300 -0.362 0.000 1.385 259 I CB -1.089 36.711 38.000 -0.334 0.000 1.064 259 I HN 0.284 nan 8.210 nan 0.000 0.414 260 R N 0.356 120.782 120.500 -0.123 0.000 2.091 260 R HA -0.194 4.142 4.340 -0.006 0.000 0.238 260 R C 2.180 178.438 176.300 -0.071 0.000 1.136 260 R CA 1.333 57.394 56.100 -0.065 0.000 0.959 260 R CB -0.317 29.955 30.300 -0.046 0.000 0.856 260 R HN 0.455 nan 8.270 nan 0.000 0.437 261 E N 0.724 120.861 120.200 -0.105 0.000 2.031 261 E HA -0.216 4.131 4.350 -0.006 0.000 0.193 261 E C 1.990 178.528 176.600 -0.102 0.000 0.994 261 E CA 1.070 57.408 56.400 -0.103 0.000 0.800 261 E CB -0.016 29.608 29.700 -0.128 0.000 0.752 261 E HN 0.074 nan 8.360 nan 0.000 0.447 262 L N 1.765 122.904 121.223 -0.140 0.000 2.012 262 L HA -0.182 4.154 4.340 -0.006 0.000 0.210 262 L C 1.678 178.531 176.870 -0.029 0.000 1.073 262 L CA 1.887 56.651 54.840 -0.127 0.000 0.748 262 L CB -0.368 41.553 42.059 -0.230 0.000 0.891 262 L HN 0.091 nan 8.230 nan 0.000 0.431 263 E N -0.748 119.455 120.200 0.006 0.000 2.515 263 E HA -0.151 4.196 4.350 -0.006 0.000 0.201 263 E C 1.979 178.597 176.600 0.031 0.000 1.071 263 E CA 0.105 56.546 56.400 0.069 0.000 0.880 263 E CB -0.036 29.713 29.700 0.081 0.000 0.828 263 E HN 0.547 nan 8.360 nan 0.000 0.540 264 R N 0.041 120.543 120.500 0.002 0.000 2.148 264 R HA 0.016 4.352 4.340 -0.006 0.000 0.223 264 R C 1.883 178.184 176.300 0.002 0.000 1.088 264 R CA 0.786 56.883 56.100 -0.004 0.000 0.985 264 R CB 0.165 30.453 30.300 -0.020 0.000 0.880 264 R HN -0.052 nan 8.270 nan 0.000 0.451 265 S N -0.118 115.586 115.700 0.007 0.000 2.603 265 S HA 0.197 4.663 4.470 -0.006 0.000 0.220 265 S C 0.636 175.257 174.600 0.036 0.000 0.967 265 S CA 0.413 58.621 58.200 0.014 0.000 0.920 265 S CB 0.735 63.939 63.200 0.008 0.000 0.773 265 S HN 0.644 nan 8.310 nan 0.000 0.529 266 G N 1.205 110.034 108.800 0.047 0.000 2.498 266 G HA2 -0.111 3.845 3.960 -0.006 0.000 0.651 266 G HA3 -0.111 3.845 3.960 -0.006 0.000 0.651 266 G C 0.066 175.020 174.900 0.091 0.000 1.284 266 G CA -0.267 44.863 45.100 0.050 0.000 0.950 266 G HN 0.476 nan 8.290 nan 0.000 0.511 267 T N -3.158 111.406 114.554 0.018 0.000 3.200 267 T HA 0.381 4.727 4.350 -0.006 0.000 0.284 267 T C 0.907 175.470 174.700 -0.229 0.000 1.009 267 T CA 0.983 63.007 62.100 -0.126 0.000 0.907 267 T CB 0.656 69.436 68.868 -0.147 0.000 1.120 267 T HN 0.354 nan 8.240 nan 0.000 0.534 268 D N 1.986 122.357 120.400 -0.049 0.000 2.228 268 D HA -0.119 4.518 4.640 -0.006 0.000 0.203 268 D C 1.576 177.865 176.300 -0.019 0.000 0.988 268 D CA 1.270 55.257 54.000 -0.022 0.000 0.864 268 D CB -0.338 40.482 40.800 0.034 0.000 0.928 268 D HN 0.801 nan 8.370 nan 0.000 0.469 269 Y N 0.190 120.507 120.300 0.029 0.000 2.403 269 Y HA 0.023 4.569 4.550 -0.006 0.000 0.291 269 Y C 1.868 177.784 175.900 0.026 0.000 1.143 269 Y CA 0.790 58.904 58.100 0.022 0.000 1.257 269 Y CB -0.580 37.895 38.460 0.024 0.000 0.984 269 Y HN -0.178 nan 8.280 nan 0.000 0.550 270 R N 0.723 120.859 120.500 -0.606 0.000 2.235 270 R HA -0.020 4.316 4.340 -0.006 0.000 0.213 270 R C -0.118 176.222 176.300 0.066 0.000 1.059 270 R CA 0.769 56.675 56.100 -0.324 0.000 0.997 270 R CB -0.177 29.887 30.300 -0.393 0.000 0.884 270 R HN 0.406 nan 8.270 nan 0.000 0.462 271 D N 0.000 120.441 120.400 0.068 0.000 6.856 271 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 271 D CA 0.000 54.108 54.000 0.179 0.000 0.868 271 D CB 0.000 40.841 40.800 0.069 0.000 0.688 271 D HN 0.000 nan 8.370 nan 0.000 0.683