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 2ig7_1_B DATA FIRST_RESID 42 DATA SEQUENCE SRDAERRAYQ WCREYLGGAW RRVQPEELRV YPVSGGLSNL LFRCSLPDHL DATA SEQUENCE PSVXXEPREV LLRLYGAILQ GVDSLVLESV XFAILAERSL GPQLYGVFPE DATA SEQUENCE GRLEQYIPSR PLKTQELREP VLSAAIATKX AQFHGXEXPF TKEPHWLFGT DATA SEQUENCE XERYLKQIQD LPPXXXXXXN LLEXYSLKDE XGNLRKLLES TPSPVVFCHN DATA SEQUENCE DIQEGNILLL SEPENADSLX LVDFEYSSYN YRGFDIGNHF CEWVYDYTHE DATA SEQUENCE EWPFYKARPT DYPTQEQQLH FIRHYLAEAK KGETLSQEEQ RKLEEDLLVE DATA SEQUENCE VSRYALASHF FWGLWSILQA SXSTIEFGYL DYAQSRFQFY FQQKGQLTS 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 42 S HA 0.000 nan 4.470 nan 0.000 0.327 42 S C 0.000 174.625 174.600 0.041 0.000 1.055 42 S CA 0.000 58.243 58.200 0.072 0.000 1.107 42 S CB 0.000 63.244 63.200 0.073 0.000 0.593 43 R N 0.279 120.793 120.500 0.023 0.000 2.115 43 R HA 0.026 4.367 4.340 0.003 0.000 0.226 43 R C 1.335 177.628 176.300 -0.011 0.000 1.100 43 R CA 2.185 58.285 56.100 0.000 0.000 0.980 43 R CB -1.822 28.474 30.300 -0.006 0.000 0.875 43 R HN 0.778 nan 8.270 nan 0.000 0.445 44 D N 0.054 120.453 120.400 -0.002 0.000 2.117 44 D HA 0.018 4.660 4.640 0.003 0.000 0.198 44 D C 1.896 178.183 176.300 -0.021 0.000 0.982 44 D CA 1.665 55.659 54.000 -0.011 0.000 0.828 44 D CB -0.520 40.282 40.800 0.003 0.000 0.967 44 D HN 0.441 nan 8.370 nan 0.000 0.464 45 A N 0.724 123.541 122.820 -0.006 0.000 1.933 45 A HA -0.207 4.115 4.320 0.003 0.000 0.218 45 A C 2.108 179.595 177.584 -0.162 0.000 1.175 45 A CA 1.651 53.652 52.037 -0.060 0.000 0.628 45 A CB -0.533 18.489 19.000 0.038 0.000 0.814 45 A HN 0.241 nan 8.150 nan 0.000 0.444 46 E N -0.490 119.659 120.200 -0.084 0.000 2.072 46 E HA -0.208 4.144 4.350 0.003 0.000 0.191 46 E C 2.293 178.873 176.600 -0.033 0.000 0.985 46 E CA 1.121 57.477 56.400 -0.073 0.000 0.801 46 E CB -0.113 29.564 29.700 -0.037 0.000 0.750 46 E HN 0.616 nan 8.360 nan 0.000 0.452 47 R N 0.369 120.850 120.500 -0.032 0.000 2.090 47 R HA -0.068 4.274 4.340 0.003 0.000 0.228 47 R C 2.280 178.589 176.300 0.015 0.000 1.110 47 R CA 0.994 57.096 56.100 0.002 0.000 0.973 47 R CB -0.010 30.269 30.300 -0.035 0.000 0.869 47 R HN 0.056 nan 8.270 nan 0.000 0.440 48 R N 0.173 120.632 120.500 -0.069 0.000 2.081 48 R HA -0.066 4.276 4.340 0.003 0.000 0.235 48 R C 2.392 178.665 176.300 -0.045 0.000 1.131 48 R CA 1.392 57.390 56.100 -0.170 0.000 0.960 48 R CB -0.376 29.836 30.300 -0.148 0.000 0.856 48 R HN 0.267 nan 8.270 nan 0.000 0.436 49 A N 0.809 123.634 122.820 0.009 0.000 1.865 49 A HA -0.256 4.065 4.320 0.003 0.000 0.217 49 A C 2.020 179.680 177.584 0.127 0.000 1.191 49 A CA 1.506 53.582 52.037 0.064 0.000 0.623 49 A CB -0.938 17.973 19.000 -0.148 0.000 0.826 49 A HN 0.487 nan 8.150 nan 0.000 0.444 50 Y N 0.756 121.060 120.300 0.006 0.000 2.102 50 Y HA -0.333 4.218 4.550 0.003 0.000 0.280 50 Y C 2.506 178.426 175.900 0.034 0.000 1.178 50 Y CA 2.525 60.649 58.100 0.041 0.000 1.146 50 Y CB -0.527 37.933 38.460 -0.000 0.000 0.968 50 Y HN 0.481 nan 8.280 nan 0.000 0.504 51 Q N -1.120 118.598 119.800 -0.137 0.000 2.050 51 Q HA -0.250 4.091 4.340 0.003 0.000 0.202 51 Q C 2.195 178.057 176.000 -0.228 0.000 0.980 51 Q CA 1.687 57.327 55.803 -0.273 0.000 0.840 51 Q CB -0.575 27.991 28.738 -0.288 0.000 0.898 51 Q HN 0.582 nan 8.270 nan 0.000 0.424 52 W N 0.322 121.527 121.300 -0.159 0.000 2.335 52 W HA -0.216 4.445 4.660 0.002 0.000 0.311 52 W C 2.351 178.813 176.519 -0.094 0.000 1.213 52 W CA 0.500 57.748 57.345 -0.162 0.000 1.274 52 W CB -1.014 28.281 29.460 -0.275 0.000 1.148 52 W HN 0.259 nan 8.180 nan 0.000 0.498 53 C N -0.747 118.596 119.300 0.071 0.000 2.432 53 C HA -0.181 4.280 4.460 0.003 0.000 0.277 53 C C 2.817 177.770 174.990 -0.062 0.000 1.249 53 C CA 1.122 60.088 59.018 -0.086 0.000 1.725 53 C CB -1.388 26.324 27.740 -0.047 0.000 2.028 53 C HN 0.328 nan 8.230 nan 0.000 0.477 54 R N 0.984 121.414 120.500 -0.117 0.000 2.091 54 R HA -0.176 4.166 4.340 0.003 0.000 0.238 54 R C 2.011 178.272 176.300 -0.064 0.000 1.136 54 R CA 1.825 57.849 56.100 -0.127 0.000 0.959 54 R CB -0.257 29.808 30.300 -0.393 0.000 0.856 54 R HN 0.622 nan 8.270 nan 0.000 0.437 55 E N -1.425 118.743 120.200 -0.053 0.000 2.152 55 E HA -0.170 4.182 4.350 0.003 0.000 0.192 55 E C 1.344 177.862 176.600 -0.137 0.000 0.983 55 E CA 1.211 57.559 56.400 -0.086 0.000 0.818 55 E CB 0.125 29.774 29.700 -0.085 0.000 0.758 55 E HN 0.487 nan 8.360 nan 0.000 0.467 56 Y N -0.290 119.984 120.300 -0.044 0.000 2.524 56 Y HA 0.193 4.744 4.550 0.003 0.000 0.270 56 Y C 0.830 176.683 175.900 -0.078 0.000 1.094 56 Y CA -0.230 57.858 58.100 -0.020 0.000 1.276 56 Y CB 0.711 39.195 38.460 0.040 0.000 1.130 56 Y HN -0.146 nan 8.280 nan 0.000 0.536 57 L N -0.804 120.400 121.223 -0.032 0.000 2.358 57 L HA 0.673 5.015 4.340 0.003 0.000 0.268 57 L C 0.619 177.485 176.870 -0.006 0.000 1.032 57 L CA -0.884 53.842 54.840 -0.191 0.000 0.805 57 L CB 1.012 42.616 42.059 -0.758 0.000 1.253 57 L HN -0.008 nan 8.230 nan 0.000 0.452 58 G N -1.291 107.546 108.800 0.061 0.000 2.667 58 G HA2 0.610 4.571 3.960 0.003 0.000 0.310 58 G HA3 0.610 4.571 3.960 0.003 0.000 0.310 58 G C 0.079 175.111 174.900 0.220 0.000 1.259 58 G CA -0.097 45.077 45.100 0.123 0.000 1.019 58 G HN 0.976 nan 8.290 nan 0.000 0.496 59 G N -0.229 108.647 108.800 0.127 0.000 2.556 59 G HA2 0.090 4.051 3.960 0.003 0.000 0.283 59 G HA3 0.090 4.051 3.960 0.003 0.000 0.283 59 G C 1.623 176.567 174.900 0.073 0.000 1.177 59 G CA 1.652 46.808 45.100 0.092 0.000 0.978 59 G HN 1.898 nan 8.290 nan 0.000 0.554 60 A N -0.932 121.887 122.820 -0.002 0.000 2.076 60 A HA 0.053 4.374 4.320 0.003 0.000 0.220 60 A C 2.058 179.566 177.584 -0.127 0.000 1.160 60 A CA 2.210 54.184 52.037 -0.105 0.000 0.653 60 A CB -0.666 18.204 19.000 -0.217 0.000 0.801 60 A HN 0.864 nan 8.150 nan 0.000 0.455 61 W N -0.345 120.947 121.300 -0.013 0.000 2.465 61 W HA -0.042 4.620 4.660 0.003 0.000 0.268 61 W C 2.103 178.598 176.519 -0.040 0.000 1.242 61 W CA 0.800 58.131 57.345 -0.024 0.000 1.248 61 W CB 0.012 29.453 29.460 -0.032 0.000 1.118 61 W HN 0.142 nan 8.180 nan 0.000 0.587 62 R N 0.188 120.788 120.500 0.166 0.000 2.297 62 R HA 0.135 4.477 4.340 0.003 0.000 0.197 62 R C 1.530 177.870 176.300 0.066 0.000 0.943 62 R CA 0.528 56.680 56.100 0.086 0.000 1.038 62 R CB -0.169 30.169 30.300 0.064 0.000 0.957 62 R HN 0.330 nan 8.270 nan 0.000 0.484 63 R N -0.554 119.979 120.500 0.055 0.000 2.250 63 R HA 0.161 4.503 4.340 0.003 0.000 0.194 63 R C 0.727 177.058 176.300 0.053 0.000 0.927 63 R CA -0.103 56.022 56.100 0.041 0.000 1.052 63 R CB 0.387 30.694 30.300 0.012 0.000 1.055 63 R HN -0.114 nan 8.270 nan 0.000 0.537 64 V N 2.208 122.150 119.914 0.046 0.000 2.872 64 V HA -0.047 4.075 4.120 0.003 0.000 0.307 64 V C -0.192 176.009 176.094 0.179 0.000 1.072 64 V CA 0.418 62.751 62.300 0.055 0.000 1.148 64 V CB 1.195 33.002 31.823 -0.028 0.000 0.954 64 V HN 0.232 nan 8.190 nan 0.000 0.490 65 Q N 6.633 126.489 119.800 0.092 0.000 2.205 65 Q HA 0.391 4.733 4.340 0.003 0.000 0.249 65 Q C -1.694 174.234 176.000 -0.122 0.000 0.948 65 Q CA -1.668 54.145 55.803 0.017 0.000 0.895 65 Q CB 1.428 30.148 28.738 -0.031 0.000 1.249 65 Q HN 0.522 nan 8.270 nan 0.000 0.458 66 P HA -0.168 nan 4.420 nan 0.000 0.220 66 P C 0.153 177.303 177.300 -0.251 0.000 1.148 66 P CA 1.261 63.965 63.100 -0.660 0.000 0.803 66 P CB 0.352 31.507 31.700 -0.908 0.000 0.782 67 E N -0.347 119.747 120.200 -0.177 0.000 2.204 67 E HA -0.168 4.184 4.350 0.003 0.000 0.195 67 E C 1.928 178.496 176.600 -0.053 0.000 0.990 67 E CA 1.010 57.353 56.400 -0.095 0.000 0.821 67 E CB -0.347 29.312 29.700 -0.068 0.000 0.750 67 E HN 0.333 nan 8.360 nan 0.000 0.477 68 E N -0.284 119.891 120.200 -0.041 0.000 2.290 68 E HA 0.041 4.392 4.350 0.003 0.000 0.197 68 E C 0.359 176.932 176.600 -0.046 0.000 0.948 68 E CA -0.191 56.201 56.400 -0.013 0.000 0.895 68 E CB 0.044 29.753 29.700 0.015 0.000 0.865 68 E HN 0.137 nan 8.360 nan 0.000 0.486 69 L N 2.519 123.729 121.223 -0.021 0.000 2.540 69 L HA -0.010 4.332 4.340 0.003 0.000 0.276 69 L C -0.258 176.574 176.870 -0.063 0.000 1.212 69 L CA 0.457 55.294 54.840 -0.005 0.000 0.893 69 L CB 0.277 42.433 42.059 0.162 0.000 1.138 69 L HN -0.207 nan 8.230 nan 0.000 0.491 70 R N 3.873 124.303 120.500 -0.117 0.000 2.202 70 R HA 0.523 4.865 4.340 0.003 0.000 0.334 70 R C -1.068 175.028 176.300 -0.339 0.000 1.036 70 R CA -0.357 55.559 56.100 -0.306 0.000 0.878 70 R CB 1.079 31.170 30.300 -0.348 0.000 1.067 70 R HN 0.478 nan 8.270 nan 0.000 0.457 71 V N 4.983 124.685 119.914 -0.353 0.000 2.409 71 V HA 0.356 4.478 4.120 0.003 0.000 0.291 71 V C -0.988 174.973 176.094 -0.221 0.000 1.020 71 V CA -0.834 61.375 62.300 -0.152 0.000 0.848 71 V CB 0.824 32.635 31.823 -0.020 0.000 0.990 71 V HN 0.600 nan 8.190 nan 0.000 0.430 72 Y N 5.539 125.950 120.300 0.185 0.000 2.341 72 Y HA 0.523 5.075 4.550 0.003 0.000 0.338 72 Y C -2.333 173.676 175.900 0.182 0.000 0.965 72 Y CA -3.222 54.968 58.100 0.150 0.000 1.108 72 Y CB 1.720 40.227 38.460 0.078 0.000 1.180 72 Y HN 0.462 nan 8.280 nan 0.000 0.458 73 P HA 0.108 nan 4.420 nan 0.000 0.267 73 P C -0.722 176.590 177.300 0.021 0.000 1.205 73 P CA -0.077 63.058 63.100 0.058 0.000 0.765 73 P CB 0.758 32.488 31.700 0.049 0.000 0.828 74 V N -0.113 119.749 119.914 -0.086 0.000 3.074 74 V HA 0.608 4.729 4.120 0.003 0.000 0.314 74 V C 0.087 176.133 176.094 -0.080 0.000 1.117 74 V CA -1.214 61.061 62.300 -0.042 0.000 1.014 74 V CB 1.733 33.559 31.823 0.005 0.000 1.057 74 V HN 0.450 nan 8.190 nan 0.000 0.438 75 S N 1.093 116.769 115.700 -0.041 0.000 2.509 75 S HA 0.361 4.832 4.470 0.003 0.000 0.287 75 S C 1.120 175.687 174.600 -0.054 0.000 1.248 75 S CA 0.421 58.595 58.200 -0.044 0.000 1.089 75 S CB -0.047 63.145 63.200 -0.014 0.000 0.900 75 S HN 1.610 nan 8.310 nan 0.000 0.496 76 G N 2.980 111.731 108.800 -0.081 0.000 3.062 76 G HA2 0.537 4.499 3.960 0.003 0.000 0.228 76 G HA3 0.537 4.499 3.960 0.003 0.000 0.228 76 G C 0.828 175.693 174.900 -0.060 0.000 1.094 76 G CA 0.309 45.364 45.100 -0.075 0.000 0.782 76 G HN 1.504 nan 8.290 nan 0.000 0.541 77 G N -0.066 108.679 108.800 -0.092 0.000 2.545 77 G HA2 -0.193 3.769 3.960 0.003 0.000 0.216 77 G HA3 -0.193 3.769 3.960 0.003 0.000 0.216 77 G C 0.365 175.173 174.900 -0.153 0.000 1.314 77 G CA -0.147 44.862 45.100 -0.152 0.000 0.906 77 G HN 0.502 nan 8.290 nan 0.000 0.563 78 L N 0.534 121.654 121.223 -0.171 0.000 2.808 78 L HA 0.286 4.628 4.340 0.003 0.000 0.246 78 L C 2.068 179.095 176.870 0.262 0.000 1.153 78 L CA 0.807 55.601 54.840 -0.076 0.000 0.956 78 L CB 0.521 42.358 42.059 -0.371 0.000 1.270 78 L HN 0.456 nan 8.230 nan 0.000 0.528 79 S N -1.000 114.851 115.700 0.251 0.000 2.641 79 S HA 0.232 4.703 4.470 0.003 0.000 0.239 79 S C 0.559 175.282 174.600 0.205 0.000 1.081 79 S CA -0.079 58.326 58.200 0.342 0.000 0.904 79 S CB 0.401 63.908 63.200 0.511 0.000 0.803 79 S HN 0.295 nan 8.310 nan 0.000 0.510 80 N N 0.838 119.625 118.700 0.144 0.000 2.328 80 N HA 0.518 5.259 4.740 0.003 0.000 0.299 80 N C -1.224 174.297 175.510 0.018 0.000 1.179 80 N CA -0.445 52.665 53.050 0.100 0.000 0.793 80 N CB 1.200 39.752 38.487 0.108 0.000 1.366 80 N HN 0.100 nan 8.380 nan 0.000 0.493 81 L N 0.966 122.186 121.223 -0.005 0.000 2.375 81 L HA 0.486 4.828 4.340 0.003 0.000 0.271 81 L C -0.518 176.231 176.870 -0.202 0.000 1.107 81 L CA -0.719 54.050 54.840 -0.119 0.000 0.806 81 L CB 0.736 42.784 42.059 -0.017 0.000 1.146 81 L HN 0.235 nan 8.230 nan 0.000 0.447 82 L N 2.772 123.736 121.223 -0.432 0.000 2.431 82 L HA 0.610 4.951 4.340 0.003 0.000 0.266 82 L C -1.423 175.105 176.870 -0.571 0.000 0.978 82 L CA 0.018 54.671 54.840 -0.311 0.000 0.822 82 L CB 1.818 43.795 42.059 -0.137 0.000 1.310 82 L HN 0.226 nan 8.230 nan 0.000 0.409 83 F N 3.163 123.138 119.950 0.043 0.000 2.547 83 F HA 0.595 5.124 4.527 0.003 0.000 0.316 83 F C 0.017 175.874 175.800 0.096 0.000 1.121 83 F CA -0.667 57.382 58.000 0.081 0.000 0.911 83 F CB 1.856 40.904 39.000 0.081 0.000 1.179 83 F HN 0.317 nan 8.300 nan 0.000 0.443 84 R N 2.290 122.970 120.500 0.299 0.000 2.229 84 R HA 0.660 5.001 4.340 0.003 0.000 0.328 84 R C -1.650 174.829 176.300 0.298 0.000 1.009 84 R CA -0.196 56.052 56.100 0.247 0.000 0.864 84 R CB 0.582 30.991 30.300 0.181 0.000 1.085 84 R HN 0.818 nan 8.270 nan 0.000 0.453 85 C N 3.522 122.979 119.300 0.262 0.000 2.298 85 C HA 0.634 5.096 4.460 0.003 0.000 0.323 85 C C -0.502 174.723 174.990 0.392 0.000 1.284 85 C CA -0.538 58.657 59.018 0.295 0.000 1.577 85 C CB 0.636 28.555 27.740 0.299 0.000 2.249 85 C HN 0.921 nan 8.230 nan 0.000 0.497 86 S N 2.800 118.657 115.700 0.263 0.000 2.564 86 S HA 0.727 5.199 4.470 0.003 0.000 0.274 86 S C -0.954 173.583 174.600 -0.105 0.000 1.124 86 S CA -0.846 57.452 58.200 0.162 0.000 0.869 86 S CB 0.622 63.900 63.200 0.131 0.000 1.105 86 S HN 0.570 nan 8.310 nan 0.000 0.472 87 L N 2.302 123.322 121.223 -0.339 0.000 2.456 87 L HA 0.327 4.669 4.340 0.003 0.000 0.272 87 L C -1.989 174.726 176.870 -0.260 0.000 1.189 87 L CA -1.610 52.971 54.840 -0.431 0.000 0.846 87 L CB -0.012 41.713 42.059 -0.557 0.000 1.111 87 L HN 0.464 nan 8.230 nan 0.000 0.475 88 P HA 0.018 nan 4.420 nan 0.000 0.272 88 P C -0.318 176.747 177.300 -0.391 0.000 1.223 88 P CA -0.263 62.607 63.100 -0.385 0.000 0.784 88 P CB 0.663 31.950 31.700 -0.689 0.000 0.923 89 D N 0.443 120.684 120.400 -0.264 0.000 2.178 89 D HA -0.160 4.482 4.640 0.003 0.000 0.202 89 D C 1.512 177.750 176.300 -0.104 0.000 0.974 89 D CA 1.382 55.310 54.000 -0.121 0.000 0.841 89 D CB -0.247 40.543 40.800 -0.016 0.000 0.953 89 D HN 0.670 nan 8.370 nan 0.000 0.478 90 H N -0.076 118.981 119.070 -0.021 0.000 2.551 90 H HA 0.103 4.661 4.556 0.003 0.000 0.266 90 H C 0.694 176.002 175.328 -0.034 0.000 0.977 90 H CA -0.214 55.821 56.048 -0.022 0.000 1.163 90 H CB -0.054 29.698 29.762 -0.017 0.000 1.381 90 H HN 0.050 nan 8.280 nan 0.000 0.581 91 L N 3.743 124.828 121.223 -0.229 0.000 2.259 91 L HA 0.397 4.739 4.340 0.003 0.000 0.288 91 L C -2.589 174.210 176.870 -0.118 0.000 1.051 91 L CA -2.191 52.569 54.840 -0.132 0.000 0.824 91 L CB 1.247 43.189 42.059 -0.195 0.000 1.206 91 L HN -0.105 nan 8.230 nan 0.000 0.429 92 P HA 0.245 nan 4.420 nan 0.000 0.272 92 P C -0.580 176.681 177.300 -0.065 0.000 1.230 92 P CA -0.260 62.810 63.100 -0.050 0.000 0.788 92 P CB 0.696 32.385 31.700 -0.019 0.000 0.949 93 S N -0.161 115.509 115.700 -0.050 0.000 2.614 93 S HA 0.293 4.764 4.470 0.003 0.000 0.265 93 S C 0.432 175.021 174.600 -0.018 0.000 1.303 93 S CA -0.610 57.564 58.200 -0.043 0.000 1.000 93 S CB 0.436 63.627 63.200 -0.016 0.000 0.935 93 S HN 0.141 nan 8.310 nan 0.000 0.551 98 P HA 0.289 nan 4.420 nan 0.000 0.268 98 P C 0.502 178.038 177.300 0.393 0.000 1.205 98 P CA -0.441 62.789 63.100 0.218 0.000 0.771 98 P CB 0.632 32.396 31.700 0.106 0.000 0.858 99 R N 1.090 121.748 120.500 0.263 0.000 2.153 99 R HA 0.011 4.353 4.340 0.003 0.000 0.218 99 R C 0.983 177.454 176.300 0.285 0.000 1.072 99 R CA 1.073 57.277 56.100 0.174 0.000 0.990 99 R CB -0.109 30.252 30.300 0.103 0.000 0.889 99 R HN 0.740 nan 8.270 nan 0.000 0.452 100 E N -0.355 120.074 120.200 0.381 0.000 2.433 100 E HA 0.471 4.823 4.350 0.003 0.000 0.278 100 E C -0.867 175.961 176.600 0.380 0.000 0.976 100 E CA -0.979 55.663 56.400 0.404 0.000 0.793 100 E CB 2.198 31.994 29.700 0.160 0.000 1.311 100 E HN -0.144 nan 8.360 nan 0.000 0.460 101 V N -1.616 118.481 119.914 0.304 0.000 3.159 101 V HA 0.650 4.772 4.120 0.003 0.000 0.308 101 V C -1.148 175.066 176.094 0.201 0.000 1.190 101 V CA -1.144 61.300 62.300 0.239 0.000 1.037 101 V CB 1.686 33.544 31.823 0.058 0.000 1.060 101 V HN 0.735 nan 8.190 nan 0.000 0.437 102 L N 2.179 123.510 121.223 0.180 0.000 2.317 102 L HA 0.631 4.972 4.340 0.003 0.000 0.281 102 L C -0.866 176.037 176.870 0.056 0.000 1.024 102 L CA -0.706 54.217 54.840 0.137 0.000 0.810 102 L CB 1.744 43.886 42.059 0.138 0.000 1.240 102 L HN 0.693 nan 8.230 nan 0.000 0.427 103 L N 4.686 125.965 121.223 0.092 0.000 2.276 103 L HA 0.473 4.815 4.340 0.003 0.000 0.286 103 L C -0.377 176.515 176.870 0.038 0.000 1.024 103 L CA 0.010 54.868 54.840 0.029 0.000 0.826 103 L CB 0.982 43.097 42.059 0.094 0.000 1.211 103 L HN 0.533 nan 8.230 nan 0.000 0.422 104 R N 5.529 125.925 120.500 -0.173 0.000 2.387 104 R HA 0.651 4.993 4.340 0.003 0.000 0.314 104 R C -1.684 174.383 176.300 -0.389 0.000 0.958 104 R CA -0.639 55.333 56.100 -0.214 0.000 0.846 104 R CB 0.961 31.106 30.300 -0.258 0.000 1.147 104 R HN 0.749 nan 8.270 nan 0.000 0.447 105 L N 5.477 126.559 121.223 -0.234 0.000 2.325 105 L HA 0.403 4.744 4.340 0.003 0.000 0.281 105 L C -0.863 175.915 176.870 -0.155 0.000 1.004 105 L CA -1.142 53.540 54.840 -0.264 0.000 0.823 105 L CB 1.248 43.304 42.059 -0.005 0.000 1.236 105 L HN 0.562 nan 8.230 nan 0.000 0.415 106 Y N 1.576 121.853 120.300 -0.038 0.000 2.620 106 Y HA 0.209 4.760 4.550 0.002 0.000 0.330 106 Y C 1.303 177.224 175.900 0.034 0.000 1.186 106 Y CA -0.174 57.920 58.100 -0.011 0.000 1.467 106 Y CB 0.095 38.535 38.460 -0.034 0.000 1.262 106 Y HN 0.631 nan 8.280 nan 0.000 0.550 107 G N 1.144 110.073 108.800 0.215 0.000 2.667 107 G HA2 0.290 4.252 3.960 0.003 0.000 0.250 107 G HA3 0.290 4.252 3.960 0.003 0.000 0.250 107 G C 0.935 175.907 174.900 0.120 0.000 1.212 107 G CA -0.174 45.011 45.100 0.143 0.000 0.874 107 G HN 0.903 nan 8.290 nan 0.000 0.561 108 A N 0.780 123.641 122.820 0.068 0.000 1.940 108 A HA -0.135 4.187 4.320 0.003 0.000 0.219 108 A C 2.294 179.895 177.584 0.028 0.000 1.176 108 A CA 1.620 53.682 52.037 0.043 0.000 0.631 108 A CB -0.471 18.534 19.000 0.009 0.000 0.814 108 A HN 0.701 nan 8.150 nan 0.000 0.446 109 I N -1.001 119.577 120.570 0.013 0.000 2.700 109 I HA -0.128 4.044 4.170 0.003 0.000 0.261 109 I C 1.173 177.343 176.117 0.088 0.000 1.219 109 I CA 1.012 62.335 61.300 0.037 0.000 1.463 109 I CB 0.071 38.068 38.000 -0.004 0.000 1.092 109 I HN 0.289 nan 8.210 nan 0.000 0.452 110 L N -0.531 120.719 121.223 0.045 0.000 2.857 110 L HA 0.162 4.504 4.340 0.003 0.000 0.249 110 L C 1.505 178.294 176.870 -0.135 0.000 1.172 110 L CA 0.005 54.796 54.840 -0.083 0.000 0.980 110 L CB 0.158 42.125 42.059 -0.154 0.000 1.299 110 L HN 0.165 nan 8.230 nan 0.000 0.535 111 Q N 0.196 119.987 119.800 -0.016 0.000 2.408 111 Q HA 0.142 4.484 4.340 0.003 0.000 0.205 111 Q C 1.248 177.253 176.000 0.009 0.000 0.919 111 Q CA -0.061 55.753 55.803 0.018 0.000 0.932 111 Q CB 0.553 29.342 28.738 0.084 0.000 1.058 111 Q HN 0.439 nan 8.270 nan 0.000 0.517 112 G N 0.531 109.331 108.800 0.001 0.000 2.414 112 G HA2 -0.010 3.952 3.960 0.003 0.000 0.236 112 G HA3 -0.010 3.952 3.960 0.003 0.000 0.236 112 G C 0.888 175.788 174.900 -0.000 0.000 1.293 112 G CA -0.343 44.764 45.100 0.011 0.000 0.869 112 G HN 0.165 nan 8.290 nan 0.000 0.556 113 V N 1.566 121.491 119.914 0.018 0.000 2.380 113 V HA -0.173 3.949 4.120 0.003 0.000 0.251 113 V C 2.287 178.393 176.094 0.019 0.000 1.063 113 V CA 2.827 65.140 62.300 0.023 0.000 1.055 113 V CB -0.401 31.443 31.823 0.036 0.000 0.657 113 V HN 0.748 nan 8.190 nan 0.000 0.455 114 D N -0.214 120.200 120.400 0.022 0.000 2.097 114 D HA -0.120 4.521 4.640 0.003 0.000 0.195 114 D C 2.447 178.746 176.300 -0.001 0.000 0.989 114 D CA 1.804 55.825 54.000 0.033 0.000 0.827 114 D CB -0.360 40.466 40.800 0.043 0.000 0.966 114 D HN 0.497 nan 8.370 nan 0.000 0.456 115 S N 0.443 116.120 115.700 -0.040 0.000 2.368 115 S HA -0.074 4.398 4.470 0.003 0.000 0.225 115 S C 2.214 176.708 174.600 -0.176 0.000 1.030 115 S CA 0.484 58.613 58.200 -0.118 0.000 0.999 115 S CB -0.227 62.883 63.200 -0.150 0.000 0.844 115 S HN 0.243 nan 8.310 nan 0.000 0.459 116 L N 0.984 122.121 121.223 -0.143 0.000 2.017 116 L HA -0.110 4.231 4.340 0.003 0.000 0.208 116 L C 2.378 179.211 176.870 -0.062 0.000 1.073 116 L CA 1.064 55.816 54.840 -0.146 0.000 0.745 116 L CB -0.749 41.282 42.059 -0.047 0.000 0.894 116 L HN 0.221 nan 8.230 nan 0.000 0.432 117 V N 0.088 120.005 119.914 0.005 0.000 2.295 117 V HA -0.319 3.802 4.120 0.003 0.000 0.246 117 V C 2.366 178.525 176.094 0.108 0.000 1.049 117 V CA 1.873 64.217 62.300 0.073 0.000 1.024 117 V CB -0.372 31.519 31.823 0.114 0.000 0.648 117 V HN 0.363 nan 8.190 nan 0.000 0.447 118 L N 0.673 121.923 121.223 0.046 0.000 1.989 118 L HA -0.236 4.105 4.340 0.003 0.000 0.211 118 L C 2.844 179.646 176.870 -0.113 0.000 1.071 118 L CA 2.467 57.231 54.840 -0.127 0.000 0.749 118 L CB -0.549 41.267 42.059 -0.405 0.000 0.890 118 L HN 0.604 nan 8.230 nan 0.000 0.431 119 E N -1.068 119.051 120.200 -0.135 0.000 2.106 119 E HA -0.172 4.180 4.350 0.003 0.000 0.192 119 E C 1.948 178.562 176.600 0.023 0.000 0.984 119 E CA 1.505 57.845 56.400 -0.101 0.000 0.806 119 E CB -0.348 29.197 29.700 -0.259 0.000 0.750 119 E HN 0.500 nan 8.360 nan 0.000 0.458 120 S N 1.063 116.774 115.700 0.018 0.000 2.345 120 S HA -0.027 4.445 4.470 0.003 0.000 0.220 120 S C 1.391 176.061 174.600 0.117 0.000 1.031 120 S CA 0.754 58.992 58.200 0.064 0.000 0.996 120 S CB -0.179 63.048 63.200 0.044 0.000 0.882 120 S HN 0.097 nan 8.310 nan 0.000 0.445 124 A N 1.537 124.476 122.820 0.199 0.000 1.883 124 A HA -0.116 4.206 4.320 0.003 0.000 0.217 124 A C 1.936 179.509 177.584 -0.017 0.000 1.186 124 A CA 2.279 54.374 52.037 0.097 0.000 0.624 124 A CB -1.078 17.976 19.000 0.091 0.000 0.822 124 A HN 0.476 nan 8.150 nan 0.000 0.444 125 I N -0.317 120.232 120.570 -0.036 0.000 2.163 125 I HA -0.280 3.892 4.170 0.003 0.000 0.243 125 I C 2.385 178.422 176.117 -0.133 0.000 1.085 125 I CA 1.317 62.568 61.300 -0.081 0.000 1.347 125 I CB -0.380 37.570 38.000 -0.084 0.000 1.044 125 I HN 0.298 nan 8.210 nan 0.000 0.408 126 L N 0.370 121.475 121.223 -0.196 0.000 2.131 126 L HA -0.189 4.153 4.340 0.003 0.000 0.210 126 L C 2.850 179.581 176.870 -0.232 0.000 1.092 126 L CA 1.121 55.822 54.840 -0.231 0.000 0.759 126 L CB -0.768 41.097 42.059 -0.323 0.000 0.903 126 L HN 0.257 nan 8.230 nan 0.000 0.435 127 A N -0.074 122.578 122.820 -0.279 0.000 1.858 127 A HA -0.194 4.128 4.320 0.003 0.000 0.216 127 A C 2.208 179.720 177.584 -0.120 0.000 1.190 127 A CA 1.464 53.369 52.037 -0.220 0.000 0.617 127 A CB -0.379 18.520 19.000 -0.169 0.000 0.827 127 A HN 0.326 nan 8.150 nan 0.000 0.443 128 E N 0.021 120.167 120.200 -0.091 0.000 2.118 128 E HA -0.160 4.192 4.350 0.003 0.000 0.195 128 E C 1.859 178.418 176.600 -0.068 0.000 0.992 128 E CA 0.983 57.346 56.400 -0.061 0.000 0.804 128 E CB -0.302 29.369 29.700 -0.048 0.000 0.741 128 E HN 0.610 nan 8.360 nan 0.000 0.458 129 R N 0.293 120.739 120.500 -0.089 0.000 2.320 129 R HA 0.118 4.459 4.340 0.003 0.000 0.211 129 R C 0.318 176.566 176.300 -0.085 0.000 0.931 129 R CA 0.189 56.234 56.100 -0.090 0.000 1.071 129 R CB 0.155 30.389 30.300 -0.110 0.000 1.025 129 R HN -0.090 nan 8.270 nan 0.000 0.495 130 S N 0.494 116.145 115.700 -0.081 0.000 3.641 130 S HA -0.131 4.341 4.470 0.003 0.000 0.346 130 S C 0.521 175.083 174.600 -0.063 0.000 1.074 130 S CA 0.502 58.660 58.200 -0.069 0.000 1.026 130 S CB -1.363 61.806 63.200 -0.052 0.000 0.908 130 S HN 0.415 nan 8.310 nan 0.000 0.479 131 L N -0.565 120.616 121.223 -0.070 0.000 2.766 131 L HA 0.443 4.785 4.340 0.003 0.000 0.242 131 L C 1.155 178.032 176.870 0.012 0.000 1.136 131 L CA 0.395 55.234 54.840 -0.000 0.000 0.933 131 L CB 0.734 42.798 42.059 0.010 0.000 1.241 131 L HN 0.493 nan 8.230 nan 0.000 0.522 132 G N -0.855 107.880 108.800 -0.108 0.000 2.600 132 G HA2 0.479 4.441 3.960 0.003 0.000 0.293 132 G HA3 0.479 4.441 3.960 0.003 0.000 0.293 132 G C -3.102 171.663 174.900 -0.225 0.000 1.408 132 G CA -0.773 44.216 45.100 -0.185 0.000 0.782 132 G HN -0.347 nan 8.290 nan 0.000 0.482 133 P HA 0.241 nan 4.420 nan 0.000 0.272 133 P C -0.458 176.738 177.300 -0.174 0.000 1.223 133 P CA -0.379 62.651 63.100 -0.118 0.000 0.784 133 P CB 0.544 32.278 31.700 0.056 0.000 0.923 134 Q N 0.754 120.463 119.800 -0.151 0.000 2.454 134 Q HA 0.199 4.540 4.340 0.003 0.000 0.247 134 Q C -0.408 175.427 176.000 -0.275 0.000 1.028 134 Q CA -0.138 55.528 55.803 -0.228 0.000 0.910 134 Q CB 0.142 28.726 28.738 -0.256 0.000 1.276 134 Q HN 0.325 nan 8.270 nan 0.000 0.489 135 L N 2.250 123.373 121.223 -0.167 0.000 2.280 135 L HA 0.213 4.554 4.340 0.003 0.000 0.287 135 L C -0.665 176.112 176.870 -0.156 0.000 1.023 135 L CA 0.071 54.880 54.840 -0.051 0.000 0.819 135 L CB 0.599 42.761 42.059 0.172 0.000 1.212 135 L HN 0.468 nan 8.230 nan 0.000 0.420 136 Y N 3.411 123.734 120.300 0.037 0.000 2.507 136 Y HA 0.605 5.157 4.550 0.002 0.000 0.263 136 Y C 1.252 177.188 175.900 0.062 0.000 1.093 136 Y CA -0.402 57.717 58.100 0.032 0.000 1.285 136 Y CB 0.473 38.921 38.460 -0.020 0.000 1.115 136 Y HN 0.582 nan 8.280 nan 0.000 0.533 137 G N -0.390 108.460 108.800 0.084 0.000 2.766 137 G HA2 0.513 4.475 3.960 0.003 0.000 0.297 137 G HA3 0.513 4.475 3.960 0.003 0.000 0.297 137 G C -2.186 172.565 174.900 -0.248 0.000 1.431 137 G CA -0.540 44.554 45.100 -0.009 0.000 1.042 137 G HN -0.159 nan 8.290 nan 0.000 0.542 138 V N 2.823 122.679 119.914 -0.097 0.000 2.733 138 V HA 0.932 5.054 4.120 0.003 0.000 0.306 138 V C -1.421 174.654 176.094 -0.031 0.000 1.084 138 V CA -0.863 61.253 62.300 -0.307 0.000 0.905 138 V CB 1.266 33.016 31.823 -0.122 0.000 1.010 138 V HN 1.123 nan 8.190 nan 0.000 0.424 139 F N 3.530 123.434 119.950 -0.077 0.000 2.741 139 F HA 0.664 5.192 4.527 0.002 0.000 0.311 139 F C -2.579 173.249 175.800 0.047 0.000 1.149 139 F CA -1.911 56.103 58.000 0.023 0.000 0.930 139 F CB 0.819 39.852 39.000 0.055 0.000 1.312 139 F HN 0.228 nan 8.300 nan 0.000 0.450 140 P HA -0.095 nan 4.420 nan 0.000 0.218 140 P C 0.556 178.025 177.300 0.281 0.000 1.148 140 P CA 1.803 65.050 63.100 0.245 0.000 0.822 140 P CB 0.199 32.035 31.700 0.227 0.000 0.784 141 E N -1.320 119.076 120.200 0.327 0.000 2.371 141 E HA 0.280 4.631 4.350 0.003 0.000 0.194 141 E C 1.247 177.683 176.600 -0.274 0.000 1.012 141 E CA 0.601 57.123 56.400 0.204 0.000 0.860 141 E CB -0.108 29.802 29.700 0.349 0.000 0.811 141 E HN 0.228 nan 8.360 nan 0.000 0.502 142 G N -0.714 107.612 108.800 -0.790 0.000 2.367 142 G HA2 0.308 4.270 3.960 0.003 0.000 0.272 142 G HA3 0.308 4.270 3.960 0.003 0.000 0.272 142 G C -1.427 172.337 174.900 -1.892 0.000 1.271 142 G CA -1.092 43.081 45.100 -1.545 0.000 0.893 142 G HN -0.023 nan 8.290 nan 0.000 0.485 143 R N -1.163 118.459 120.500 -1.463 0.000 2.774 143 R HA 0.652 4.994 4.340 0.003 0.000 0.272 143 R C -1.319 174.565 176.300 -0.694 0.000 1.000 143 R CA -0.853 54.530 56.100 -1.196 0.000 0.906 143 R CB 2.197 31.927 30.300 -0.949 0.000 1.227 143 R HN 0.357 nan 8.270 nan 0.000 0.468 144 L N 2.087 123.029 121.223 -0.468 0.000 2.298 144 L HA 0.431 4.773 4.340 0.003 0.000 0.284 144 L C -0.387 176.383 176.870 -0.167 0.000 1.013 144 L CA -0.345 54.369 54.840 -0.210 0.000 0.824 144 L CB 1.552 43.552 42.059 -0.097 0.000 1.221 144 L HN 0.499 nan 8.230 nan 0.000 0.418 145 E N 2.493 122.631 120.200 -0.103 0.000 2.244 145 E HA 0.268 4.619 4.350 0.003 0.000 0.266 145 E C -0.989 175.660 176.600 0.082 0.000 0.914 145 E CA -0.930 55.433 56.400 -0.061 0.000 0.794 145 E CB 2.162 31.874 29.700 0.020 0.000 1.210 145 E HN 0.429 nan 8.360 nan 0.000 0.414 146 Q N 2.130 121.889 119.800 -0.070 0.000 2.286 146 Q HA -0.088 4.253 4.340 0.003 0.000 0.290 146 Q C -1.205 174.936 176.000 0.235 0.000 1.049 146 Q CA 0.108 56.018 55.803 0.178 0.000 0.923 146 Q CB 0.334 29.081 28.738 0.015 0.000 1.183 146 Q HN 0.543 nan 8.270 nan 0.000 0.383 147 Y N 6.194 126.607 120.300 0.190 0.000 2.393 147 Y HA 0.223 4.775 4.550 0.003 0.000 0.338 147 Y C -0.804 175.168 175.900 0.120 0.000 1.029 147 Y CA -0.674 57.513 58.100 0.146 0.000 1.239 147 Y CB 0.507 39.062 38.460 0.159 0.000 1.170 147 Y HN 0.465 nan 8.280 nan 0.000 0.515 148 I N 9.707 130.013 120.570 -0.440 0.000 2.307 148 I HA 0.256 4.428 4.170 0.003 0.000 0.289 148 I C -2.357 173.333 176.117 -0.712 0.000 1.021 148 I CA -2.575 58.469 61.300 -0.426 0.000 1.224 148 I CB 0.998 38.902 38.000 -0.160 0.000 1.376 148 I HN 0.563 nan 8.210 nan 0.000 0.470 149 P HA 0.098 nan 4.420 nan 0.000 0.261 149 P C -0.270 176.929 177.300 -0.168 0.000 1.203 149 P CA 0.539 63.401 63.100 -0.397 0.000 0.767 149 P CB 0.496 32.096 31.700 -0.165 0.000 0.785 150 S N 2.504 118.158 115.700 -0.077 0.000 2.656 150 S HA 0.692 5.164 4.470 0.003 0.000 0.265 150 S C -1.341 173.273 174.600 0.024 0.000 1.110 150 S CA -1.219 56.965 58.200 -0.026 0.000 0.821 150 S CB 1.588 64.763 63.200 -0.042 0.000 1.099 150 S HN 0.578 nan 8.310 nan 0.000 0.471 151 R N -0.474 120.037 120.500 0.019 0.000 2.771 151 R HA 0.804 5.145 4.340 0.003 0.000 0.274 151 R C -3.304 173.008 176.300 0.019 0.000 0.987 151 R CA -2.002 54.115 56.100 0.028 0.000 0.908 151 R CB 1.655 31.969 30.300 0.024 0.000 1.213 151 R HN 0.485 nan 8.270 nan 0.000 0.468 152 P HA 0.087 nan 4.420 nan 0.000 0.274 152 P C -0.181 177.124 177.300 0.008 0.000 1.231 152 P CA -0.398 62.711 63.100 0.015 0.000 0.790 152 P CB 0.767 32.479 31.700 0.020 0.000 0.951 153 L N 1.359 122.583 121.223 0.002 0.000 2.482 153 L HA 0.125 4.467 4.340 0.003 0.000 0.273 153 L C 1.293 178.158 176.870 -0.008 0.000 1.228 153 L CA 0.248 55.083 54.840 -0.008 0.000 0.827 153 L CB -0.214 41.839 42.059 -0.011 0.000 1.099 153 L HN 0.331 nan 8.230 nan 0.000 0.494 154 K N 0.208 120.592 120.400 -0.026 0.000 2.095 154 K HA 0.260 4.581 4.320 0.003 0.000 0.252 154 K C 0.977 177.536 176.600 -0.069 0.000 0.977 154 K CA -0.647 55.622 56.287 -0.031 0.000 0.900 154 K CB 1.514 33.993 32.500 -0.034 0.000 1.060 154 K HN 0.526 nan 8.250 nan 0.000 0.449 155 T N 1.214 115.726 114.554 -0.071 0.000 2.653 155 T HA -0.192 4.160 4.350 0.003 0.000 0.268 155 T C 1.600 176.178 174.700 -0.204 0.000 1.035 155 T CA 1.399 63.425 62.100 -0.122 0.000 1.154 155 T CB -0.079 68.727 68.868 -0.104 0.000 0.862 155 T HN 0.475 nan 8.240 nan 0.000 0.441 156 Q N 0.909 120.610 119.800 -0.165 0.000 2.224 156 Q HA -0.038 4.304 4.340 0.003 0.000 0.203 156 Q C 2.144 178.001 176.000 -0.237 0.000 0.970 156 Q CA 1.028 56.713 55.803 -0.197 0.000 0.865 156 Q CB -0.309 28.353 28.738 -0.127 0.000 0.922 156 Q HN 0.695 nan 8.270 nan 0.000 0.445 157 E N 0.336 120.423 120.200 -0.188 0.000 2.347 157 E HA -0.054 4.297 4.350 0.003 0.000 0.196 157 E C 1.898 178.359 176.600 -0.232 0.000 1.008 157 E CA 0.149 56.448 56.400 -0.169 0.000 0.852 157 E CB -0.032 29.608 29.700 -0.100 0.000 0.783 157 E HN 0.304 nan 8.360 nan 0.000 0.505 158 L N 1.082 122.092 121.223 -0.356 0.000 2.265 158 L HA -0.152 4.190 4.340 0.003 0.000 0.215 158 L C 2.550 178.936 176.870 -0.807 0.000 1.117 158 L CA 1.106 55.656 54.840 -0.483 0.000 0.782 158 L CB -0.438 41.200 42.059 -0.701 0.000 0.914 158 L HN 0.189 nan 8.230 nan 0.000 0.441 159 R N 0.312 120.248 120.500 -0.940 0.000 2.276 159 R HA 0.069 4.410 4.340 0.003 0.000 0.196 159 R C 0.189 176.318 176.300 -0.285 0.000 0.961 159 R CA -0.025 55.529 56.100 -0.911 0.000 1.024 159 R CB -0.230 29.619 30.300 -0.751 0.000 0.940 159 R HN 0.309 nan 8.270 nan 0.000 0.480 160 E N 2.435 122.512 120.200 -0.204 0.000 2.366 160 E HA 0.024 4.376 4.350 0.003 0.000 0.266 160 E C -1.844 174.746 176.600 -0.017 0.000 1.015 160 E CA -1.828 54.516 56.400 -0.094 0.000 0.906 160 E CB 1.052 30.703 29.700 -0.081 0.000 0.979 160 E HN 0.043 nan 8.360 nan 0.000 0.443 161 P HA -0.203 nan 4.420 nan 0.000 0.216 161 P C 1.249 178.634 177.300 0.141 0.000 1.153 161 P CA 0.807 63.889 63.100 -0.030 0.000 0.858 161 P CB 0.221 31.775 31.700 -0.243 0.000 0.789 162 V N -0.739 119.197 119.914 0.036 0.000 2.307 162 V HA -0.203 3.919 4.120 0.003 0.000 0.245 162 V C 2.486 178.580 176.094 -0.001 0.000 1.045 162 V CA 1.582 63.889 62.300 0.011 0.000 1.024 162 V CB -1.216 30.602 31.823 -0.007 0.000 0.651 162 V HN 0.045 nan 8.190 nan 0.000 0.449 163 L N -0.217 121.012 121.223 0.010 0.000 2.046 163 L HA -0.166 4.176 4.340 0.003 0.000 0.208 163 L C 2.730 179.639 176.870 0.065 0.000 1.077 163 L CA 1.817 56.665 54.840 0.014 0.000 0.747 163 L CB -0.678 41.380 42.059 -0.001 0.000 0.896 163 L HN 0.359 nan 8.230 nan 0.000 0.432 164 S N -0.348 115.441 115.700 0.148 0.000 2.370 164 S HA -0.217 4.254 4.470 0.003 0.000 0.226 164 S C 2.129 176.803 174.600 0.123 0.000 1.033 164 S CA 1.345 59.743 58.200 0.330 0.000 1.011 164 S CB -0.118 63.412 63.200 0.549 0.000 0.852 164 S HN 0.451 nan 8.310 nan 0.000 0.457 165 A N 1.217 123.987 122.820 -0.082 0.000 1.902 165 A HA 0.170 4.492 4.320 0.003 0.000 0.217 165 A C 2.443 179.855 177.584 -0.287 0.000 1.181 165 A CA 1.874 53.632 52.037 -0.464 0.000 0.623 165 A CB -1.330 17.113 19.000 -0.928 0.000 0.818 165 A HN 0.738 nan 8.150 nan 0.000 0.443 166 A N -0.168 122.561 122.820 -0.152 0.000 1.933 166 A HA -0.058 4.264 4.320 0.003 0.000 0.218 166 A C 2.094 179.628 177.584 -0.084 0.000 1.175 166 A CA 1.483 53.463 52.037 -0.096 0.000 0.628 166 A CB -0.584 18.384 19.000 -0.053 0.000 0.814 166 A HN 0.512 nan 8.150 nan 0.000 0.444 167 I N -0.317 120.219 120.570 -0.056 0.000 2.202 167 I HA -0.251 3.920 4.170 0.003 0.000 0.242 167 I C 2.987 179.034 176.117 -0.117 0.000 1.091 167 I CA 0.985 62.260 61.300 -0.042 0.000 1.368 167 I CB -0.395 37.625 38.000 0.033 0.000 1.058 167 I HN 0.341 nan 8.210 nan 0.000 0.410 168 A N 0.592 123.198 122.820 -0.357 0.000 1.883 168 A HA -0.235 4.086 4.320 0.003 0.000 0.217 168 A C 2.402 179.814 177.584 -0.287 0.000 1.186 168 A CA 2.659 54.271 52.037 -0.708 0.000 0.624 168 A CB -1.234 16.951 19.000 -1.359 0.000 0.822 168 A HN 0.401 nan 8.150 nan 0.000 0.444 169 T N -0.108 114.310 114.554 -0.226 0.000 2.684 169 T HA -0.098 4.253 4.350 0.003 0.000 0.267 169 T C 1.280 175.901 174.700 -0.131 0.000 1.036 169 T CA 1.552 63.553 62.100 -0.166 0.000 1.148 169 T CB -0.225 68.577 68.868 -0.110 0.000 0.863 169 T HN 0.597 nan 8.240 nan 0.000 0.436 173 Q N -0.360 119.350 119.800 -0.150 0.000 2.020 173 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 173 Q C 1.606 177.524 176.000 -0.138 0.000 0.982 173 Q CA 2.129 57.833 55.803 -0.166 0.000 0.838 173 Q CB -0.291 28.308 28.738 -0.232 0.000 0.899 173 Q HN 0.692 nan 8.270 nan 0.000 0.423 174 F N 0.011 119.983 119.950 0.037 0.000 2.126 174 F HA -0.233 4.296 4.527 0.003 0.000 0.299 174 F C 2.072 178.048 175.800 0.293 0.000 1.096 174 F CA 1.560 59.674 58.000 0.189 0.000 1.255 174 F CB -0.395 38.788 39.000 0.305 0.000 0.997 174 F HN 0.272 nan 8.300 nan 0.000 0.479 175 H N -0.884 118.340 119.070 0.257 0.000 2.489 175 H HA -0.026 4.531 4.556 0.003 0.000 0.295 175 H C 1.706 177.103 175.328 0.116 0.000 1.082 175 H CA -0.082 56.068 56.048 0.171 0.000 1.295 175 H CB -0.362 29.506 29.762 0.176 0.000 1.380 175 H HN 0.262 nan 8.280 nan 0.000 0.548 181 F N 0.613 120.622 119.950 0.098 0.000 2.631 181 F HA 0.558 5.086 4.527 0.002 0.000 0.328 181 F C 1.182 177.027 175.800 0.075 0.000 1.067 181 F CA -0.594 57.486 58.000 0.135 0.000 0.969 181 F CB 1.230 40.371 39.000 0.234 0.000 1.332 181 F HN -0.088 nan 8.300 nan 0.000 0.490 182 T N -0.491 114.217 114.554 0.257 0.000 2.934 182 T HA 0.078 4.430 4.350 0.003 0.000 0.306 182 T C 0.653 175.314 174.700 -0.065 0.000 1.042 182 T CA -0.506 61.643 62.100 0.081 0.000 1.145 182 T CB 0.572 69.522 68.868 0.137 0.000 0.982 182 T HN 0.489 nan 8.240 nan 0.000 0.544 183 K N 1.139 121.376 120.400 -0.272 0.000 2.400 183 K HA 0.161 4.483 4.320 0.003 0.000 0.194 183 K C 0.608 177.022 176.600 -0.310 0.000 1.033 183 K CA 0.335 56.302 56.287 -0.534 0.000 1.021 183 K CB 0.213 32.418 32.500 -0.492 0.000 0.808 183 K HN 0.659 nan 8.250 nan 0.000 0.505 184 E N 1.803 121.846 120.200 -0.261 0.000 2.313 184 E HA 0.114 4.465 4.350 0.003 0.000 0.272 184 E C -2.164 174.191 176.600 -0.409 0.000 1.038 184 E CA -2.329 53.849 56.400 -0.370 0.000 0.863 184 E CB 0.990 30.385 29.700 -0.508 0.000 1.060 184 E HN -0.078 nan 8.360 nan 0.000 0.402 185 P HA 0.096 nan 4.420 nan 0.000 0.218 185 P C 0.172 177.426 177.300 -0.076 0.000 1.793 185 P CA 0.001 62.928 63.100 -0.289 0.000 0.941 185 P CB -0.092 31.254 31.700 -0.590 0.000 1.919 186 H N -1.834 117.287 119.070 0.085 0.000 2.502 186 H HA -0.054 4.504 4.556 0.003 0.000 0.283 186 H C 1.575 176.975 175.328 0.119 0.000 1.015 186 H CA 0.536 56.649 56.048 0.107 0.000 1.298 186 H CB -0.352 29.459 29.762 0.081 0.000 1.411 186 H HN 0.369 nan 8.280 nan 0.000 0.556 187 W N 1.475 122.787 121.300 0.021 0.000 2.333 187 W HA -0.239 4.422 4.660 0.002 0.000 0.316 187 W C 2.221 178.666 176.519 -0.123 0.000 1.215 187 W CA 1.452 58.751 57.345 -0.077 0.000 1.278 187 W CB -0.552 28.800 29.460 -0.180 0.000 1.154 187 W HN 0.137 nan 8.180 nan 0.000 0.486 188 L N 0.019 121.245 121.223 0.005 0.000 1.961 188 L HA -0.129 4.213 4.340 0.003 0.000 0.210 188 L C 2.325 178.931 176.870 -0.440 0.000 1.072 188 L CA 2.192 56.837 54.840 -0.325 0.000 0.749 188 L CB -1.546 40.503 42.059 -0.018 0.000 0.889 188 L HN 0.041 nan 8.230 nan 0.000 0.432 189 F N -0.253 119.668 119.950 -0.048 0.000 2.367 189 F HA 0.091 4.619 4.527 0.003 0.000 0.298 189 F C 2.371 178.110 175.800 -0.103 0.000 1.094 189 F CA 0.938 58.908 58.000 -0.051 0.000 1.409 189 F CB -1.092 37.917 39.000 0.014 0.000 1.064 189 F HN 0.210 nan 8.300 nan 0.000 0.528 190 G N -0.495 108.323 108.800 0.030 0.000 2.418 190 G HA2 -0.144 3.817 3.960 0.003 0.000 0.217 190 G HA3 -0.144 3.817 3.960 0.003 0.000 0.217 190 G C 1.049 175.816 174.900 -0.221 0.000 1.158 190 G CA 0.975 46.041 45.100 -0.056 0.000 0.771 190 G HN 0.232 nan 8.290 nan 0.000 0.545 194 R N 0.639 121.092 120.500 -0.080 0.000 2.073 194 R HA -0.114 4.228 4.340 0.003 0.000 0.234 194 R C 2.105 178.446 176.300 0.068 0.000 1.134 194 R CA 1.659 57.734 56.100 -0.042 0.000 0.952 194 R CB -0.103 30.134 30.300 -0.105 0.000 0.850 194 R HN 0.020 nan 8.270 nan 0.000 0.433 195 Y N 0.666 120.912 120.300 -0.089 0.000 2.128 195 Y HA -0.229 4.322 4.550 0.002 0.000 0.284 195 Y C 2.147 178.008 175.900 -0.065 0.000 1.154 195 Y CA 0.896 58.934 58.100 -0.104 0.000 1.149 195 Y CB -1.027 37.326 38.460 -0.178 0.000 0.976 195 Y HN 0.135 nan 8.280 nan 0.000 0.505 196 L N 0.728 122.027 121.223 0.126 0.000 2.012 196 L HA -0.219 4.122 4.340 0.003 0.000 0.210 196 L C 2.447 179.348 176.870 0.052 0.000 1.073 196 L CA 2.110 56.998 54.840 0.079 0.000 0.748 196 L CB -0.775 41.340 42.059 0.094 0.000 0.891 196 L HN 0.149 nan 8.230 nan 0.000 0.431 197 K N -1.084 119.345 120.400 0.049 0.000 2.057 197 K HA -0.229 4.092 4.320 0.003 0.000 0.207 197 K C 2.092 178.708 176.600 0.026 0.000 1.049 197 K CA 1.869 58.176 56.287 0.032 0.000 0.931 197 K CB -0.158 32.357 32.500 0.026 0.000 0.714 197 K HN 0.515 nan 8.250 nan 0.000 0.440 198 Q N 0.277 120.097 119.800 0.034 0.000 2.124 198 Q HA -0.128 4.213 4.340 0.003 0.000 0.202 198 Q C 2.163 178.159 176.000 -0.006 0.000 0.977 198 Q CA 1.612 57.425 55.803 0.016 0.000 0.850 198 Q CB -0.086 28.668 28.738 0.027 0.000 0.901 198 Q HN 0.385 nan 8.270 nan 0.000 0.429 199 I N 0.567 121.133 120.570 -0.007 0.000 2.226 199 I HA -0.299 3.873 4.170 0.003 0.000 0.245 199 I C 2.206 178.318 176.117 -0.008 0.000 1.100 199 I CA 1.255 62.542 61.300 -0.021 0.000 1.374 199 I CB -0.166 37.824 38.000 -0.017 0.000 1.057 199 I HN 0.224 nan 8.210 nan 0.000 0.413 200 Q N -0.157 119.645 119.800 0.004 0.000 2.291 200 Q HA -0.249 4.092 4.340 0.003 0.000 0.206 200 Q C 1.094 177.096 176.000 0.003 0.000 0.976 200 Q CA 1.416 57.223 55.803 0.005 0.000 0.875 200 Q CB -0.074 28.671 28.738 0.012 0.000 0.927 200 Q HN 0.390 nan 8.270 nan 0.000 0.450 201 D N -0.784 119.616 120.400 0.001 0.000 2.363 201 D HA 0.096 4.738 4.640 0.003 0.000 0.214 201 D C -0.481 175.817 176.300 -0.004 0.000 1.093 201 D CA -0.072 53.929 54.000 0.000 0.000 0.837 201 D CB 0.354 41.155 40.800 0.003 0.000 0.948 201 D HN 0.041 nan 8.370 nan 0.000 0.507 202 L N 1.923 123.141 121.223 -0.009 0.000 2.426 202 L HA 0.306 4.647 4.340 0.003 0.000 0.271 202 L C -1.562 175.305 176.870 -0.005 0.000 1.169 202 L CA -1.578 53.254 54.840 -0.013 0.000 0.836 202 L CB 0.365 42.411 42.059 -0.021 0.000 1.112 202 L HN 0.065 nan 8.230 nan 0.000 0.465 203 P HA 0.249 nan 4.420 nan 0.000 0.274 203 P C -2.367 174.936 177.300 0.004 0.000 1.231 203 P CA -0.922 62.178 63.100 0.001 0.000 0.790 203 P CB -0.318 31.384 31.700 0.003 0.000 0.951 212 L N 2.733 123.955 121.223 -0.001 0.000 2.156 212 L HA 0.001 4.342 4.340 0.003 0.000 0.208 212 L C 2.256 179.092 176.870 -0.057 0.000 1.095 212 L CA 0.822 55.667 54.840 0.009 0.000 0.770 212 L CB -0.049 42.095 42.059 0.142 0.000 0.914 212 L HN 0.540 nan 8.230 nan 0.000 0.439 213 L N -0.431 120.756 121.223 -0.060 0.000 2.046 213 L HA -0.135 4.207 4.340 0.003 0.000 0.208 213 L C 1.562 178.406 176.870 -0.043 0.000 1.077 213 L CA 0.924 55.724 54.840 -0.067 0.000 0.747 213 L CB -0.617 41.422 42.059 -0.035 0.000 0.896 213 L HN 0.211 nan 8.230 nan 0.000 0.432 217 S N 1.389 117.159 115.700 0.117 0.000 3.524 217 S HA -0.203 4.269 4.470 0.003 0.000 0.377 217 S C 1.189 175.884 174.600 0.159 0.000 0.949 217 S CA 0.893 59.161 58.200 0.113 0.000 1.264 217 S CB -1.296 61.973 63.200 0.114 0.000 0.918 217 S HN 0.486 nan 8.310 nan 0.000 0.517 218 L N 0.262 121.540 121.223 0.091 0.000 2.109 218 L HA -0.105 4.236 4.340 0.003 0.000 0.207 218 L C 2.521 179.520 176.870 0.215 0.000 1.086 218 L CA 1.585 56.503 54.840 0.129 0.000 0.760 218 L CB -0.518 41.460 42.059 -0.135 0.000 0.910 218 L HN 0.437 nan 8.230 nan 0.000 0.437 219 K N 0.050 120.523 120.400 0.121 0.000 2.032 219 K HA -0.213 4.108 4.320 0.003 0.000 0.209 219 K C 1.644 178.304 176.600 0.100 0.000 1.048 219 K CA 2.035 58.387 56.287 0.108 0.000 0.927 219 K CB -0.523 32.017 32.500 0.067 0.000 0.712 219 K HN 0.435 nan 8.250 nan 0.000 0.441 220 D N -0.053 120.404 120.400 0.096 0.000 2.149 220 D HA -0.019 4.623 4.640 0.003 0.000 0.201 220 D C 1.224 177.579 176.300 0.090 0.000 0.972 220 D CA 0.739 54.788 54.000 0.083 0.000 0.835 220 D CB -0.335 40.514 40.800 0.081 0.000 0.966 220 D HN 0.449 nan 8.370 nan 0.000 0.476 224 N N 0.786 119.475 118.700 -0.017 0.000 2.120 224 N HA -0.039 4.703 4.740 0.003 0.000 0.188 224 N C 2.104 177.605 175.510 -0.014 0.000 1.024 224 N CA 1.285 54.337 53.050 0.003 0.000 0.852 224 N CB -0.216 38.310 38.487 0.066 0.000 1.003 224 N HN 0.344 nan 8.380 nan 0.000 0.424 225 L N 1.666 122.870 121.223 -0.031 0.000 2.056 225 L HA -0.036 4.306 4.340 0.003 0.000 0.207 225 L C 2.401 179.291 176.870 0.034 0.000 1.078 225 L CA 1.493 56.337 54.840 0.007 0.000 0.749 225 L CB -0.496 41.500 42.059 -0.105 0.000 0.901 225 L HN 0.041 nan 8.230 nan 0.000 0.433 226 R N -0.336 120.131 120.500 -0.055 0.000 2.083 226 R HA -0.239 4.102 4.340 0.003 0.000 0.237 226 R C 2.459 178.603 176.300 -0.261 0.000 1.137 226 R CA 2.034 57.879 56.100 -0.425 0.000 0.951 226 R CB -0.243 29.643 30.300 -0.690 0.000 0.851 226 R HN 0.349 nan 8.270 nan 0.000 0.434 227 K N 0.206 120.508 120.400 -0.164 0.000 2.044 227 K HA -0.200 4.122 4.320 0.003 0.000 0.210 227 K C 2.148 178.687 176.600 -0.102 0.000 1.049 227 K CA 1.687 57.905 56.287 -0.115 0.000 0.927 227 K CB -0.236 32.221 32.500 -0.072 0.000 0.713 227 K HN 0.132 nan 8.250 nan 0.000 0.443 228 L N 1.128 122.296 121.223 -0.092 0.000 2.017 228 L HA -0.142 4.199 4.340 0.003 0.000 0.208 228 L C 1.830 178.610 176.870 -0.151 0.000 1.073 228 L CA 1.607 56.387 54.840 -0.100 0.000 0.745 228 L CB -0.256 41.750 42.059 -0.088 0.000 0.894 228 L HN 0.194 nan 8.230 nan 0.000 0.432 229 L N -0.953 120.155 121.223 -0.192 0.000 2.156 229 L HA -0.116 4.225 4.340 0.003 0.000 0.208 229 L C 2.466 179.214 176.870 -0.204 0.000 1.095 229 L CA 0.939 55.596 54.840 -0.305 0.000 0.770 229 L CB -0.602 41.263 42.059 -0.323 0.000 0.914 229 L HN 0.338 nan 8.230 nan 0.000 0.439 230 E N 0.185 120.285 120.200 -0.166 0.000 2.171 230 E HA -0.237 4.114 4.350 0.003 0.000 0.197 230 E C 2.020 178.578 176.600 -0.070 0.000 0.997 230 E CA 1.669 58.000 56.400 -0.114 0.000 0.810 230 E CB 0.008 29.637 29.700 -0.118 0.000 0.738 230 E HN 0.440 nan 8.360 nan 0.000 0.467 231 S N -0.605 115.051 115.700 -0.073 0.000 2.605 231 S HA 0.036 4.508 4.470 0.003 0.000 0.217 231 S C 0.312 174.895 174.600 -0.028 0.000 0.958 231 S CA -0.219 57.955 58.200 -0.043 0.000 0.919 231 S CB 0.514 63.689 63.200 -0.043 0.000 0.780 231 S HN -0.097 nan 8.310 nan 0.000 0.507 232 T N 4.360 118.894 114.554 -0.033 0.000 3.060 232 T HA 0.452 4.804 4.350 0.003 0.000 0.367 232 T C -2.973 171.791 174.700 0.107 0.000 1.229 232 T CA -1.260 60.852 62.100 0.020 0.000 1.104 232 T CB 1.294 70.139 68.868 -0.038 0.000 1.083 232 T HN 0.143 nan 8.240 nan 0.000 0.524 233 P HA 0.347 nan 4.420 nan 0.000 0.268 233 P C -0.491 176.878 177.300 0.115 0.000 1.205 233 P CA -0.118 63.040 63.100 0.097 0.000 0.771 233 P CB 0.611 32.353 31.700 0.071 0.000 0.858 234 S N 2.654 118.417 115.700 0.105 0.000 2.603 234 S HA 0.513 4.985 4.470 0.003 0.000 0.274 234 S C -2.925 171.751 174.600 0.126 0.000 1.168 234 S CA -1.577 56.645 58.200 0.036 0.000 0.963 234 S CB 0.580 63.618 63.200 -0.271 0.000 1.078 234 S HN 0.095 nan 8.310 nan 0.000 0.477 235 P HA 0.119 nan 4.420 nan 0.000 0.265 235 P C -0.941 176.378 177.300 0.031 0.000 1.193 235 P CA -0.291 62.849 63.100 0.066 0.000 0.765 235 P CB 0.395 32.129 31.700 0.058 0.000 0.823 236 V N 4.853 124.777 119.914 0.016 0.000 2.432 236 V HA 0.326 4.448 4.120 0.003 0.000 0.271 236 V C 0.664 176.775 176.094 0.028 0.000 1.046 236 V CA 0.022 62.282 62.300 -0.068 0.000 0.945 236 V CB 0.833 32.592 31.823 -0.107 0.000 0.992 236 V HN 0.449 nan 8.190 nan 0.000 0.471 237 V N 2.537 122.426 119.914 -0.041 0.000 3.159 237 V HA 0.625 4.747 4.120 0.003 0.000 0.308 237 V C -0.719 175.216 176.094 -0.265 0.000 1.190 237 V CA -1.203 61.077 62.300 -0.033 0.000 1.037 237 V CB 1.991 33.697 31.823 -0.194 0.000 1.060 237 V HN 0.519 nan 8.190 nan 0.000 0.437 238 F N 2.655 122.283 119.950 -0.536 0.000 2.487 238 F HA 0.573 5.101 4.527 0.003 0.000 0.364 238 F C 0.247 175.911 175.800 -0.227 0.000 1.126 238 F CA -0.343 57.202 58.000 -0.758 0.000 1.135 238 F CB -0.422 38.200 39.000 -0.630 0.000 1.127 238 F HN 0.710 nan 8.300 nan 0.000 0.559 239 C N 6.461 125.172 119.300 -0.982 0.000 2.391 239 C HA 0.209 4.671 4.460 0.003 0.000 0.339 239 C C 1.756 176.273 174.990 -0.789 0.000 1.205 239 C CA -0.550 58.100 59.018 -0.614 0.000 1.937 239 C CB 1.198 28.635 27.740 -0.504 0.000 2.341 239 C HN 0.893 nan 8.230 nan 0.000 0.516 240 H N 1.843 120.602 119.070 -0.517 0.000 2.384 240 H HA -0.026 4.532 4.556 0.003 0.000 0.300 240 H C 0.805 175.861 175.328 -0.453 0.000 1.057 240 H CA 1.956 57.649 56.048 -0.591 0.000 1.370 240 H CB 0.215 29.544 29.762 -0.722 0.000 1.417 240 H HN 0.814 nan 8.280 nan 0.000 0.527 241 N N 0.476 119.108 118.700 -0.113 0.000 2.965 241 N HA -0.201 4.541 4.740 0.003 0.000 0.232 241 N C -0.634 175.056 175.510 0.299 0.000 0.913 241 N CA 1.419 54.470 53.050 0.002 0.000 0.981 241 N CB -1.440 36.724 38.487 -0.538 0.000 1.077 241 N HN 0.520 nan 8.380 nan 0.000 0.589 242 D N 0.310 120.920 120.400 0.349 0.000 3.078 242 D HA 0.294 4.936 4.640 0.003 0.000 0.363 242 D C -0.479 175.858 176.300 0.061 0.000 1.391 242 D CA -0.242 53.897 54.000 0.231 0.000 0.754 242 D CB -0.138 40.761 40.800 0.165 0.000 1.238 242 D HN 0.223 nan 8.370 nan 0.000 0.500 243 I N 2.711 123.239 120.570 -0.069 0.000 2.213 243 I HA 0.118 4.289 4.170 0.003 0.000 0.295 243 I C 0.526 176.657 176.117 0.024 0.000 1.172 243 I CA -0.073 61.076 61.300 -0.252 0.000 1.443 243 I CB -0.183 37.633 38.000 -0.305 0.000 1.491 243 I HN 0.150 nan 8.210 nan 0.000 0.652 244 Q N 3.813 123.588 119.800 -0.041 0.000 2.241 244 Q HA 0.295 4.637 4.340 0.003 0.000 0.262 244 Q C 0.962 176.979 176.000 0.028 0.000 1.014 244 Q CA -0.882 54.937 55.803 0.028 0.000 0.885 244 Q CB 1.261 29.976 28.738 -0.039 0.000 1.311 244 Q HN 0.391 nan 8.270 nan 0.000 0.461 245 E N 1.504 121.742 120.200 0.064 0.000 2.130 245 E HA -0.234 4.118 4.350 0.003 0.000 0.196 245 E C 1.448 178.058 176.600 0.018 0.000 0.998 245 E CA 1.923 58.346 56.400 0.040 0.000 0.806 245 E CB -0.790 28.926 29.700 0.026 0.000 0.738 245 E HN 0.925 nan 8.360 nan 0.000 0.459 246 G N 1.043 109.854 108.800 0.019 0.000 2.470 246 G HA2 -0.221 3.741 3.960 0.003 0.000 0.220 246 G HA3 -0.221 3.741 3.960 0.003 0.000 0.220 246 G C 1.370 176.259 174.900 -0.017 0.000 1.121 246 G CA 0.590 45.688 45.100 -0.002 0.000 0.766 246 G HN 0.208 nan 8.290 nan 0.000 0.553 247 N N -0.088 118.588 118.700 -0.041 0.000 2.230 247 N HA 0.197 4.938 4.740 0.003 0.000 0.202 247 N C -0.211 175.248 175.510 -0.084 0.000 1.119 247 N CA 0.021 53.038 53.050 -0.055 0.000 0.851 247 N CB 0.815 39.252 38.487 -0.082 0.000 0.990 247 N HN 0.249 nan 8.380 nan 0.000 0.497 248 I N 1.689 122.226 120.570 -0.056 0.000 2.390 248 I HA 0.261 4.432 4.170 0.003 0.000 0.283 248 I C -0.506 175.601 176.117 -0.016 0.000 1.016 248 I CA -0.413 60.858 61.300 -0.048 0.000 1.151 248 I CB 1.439 39.415 38.000 -0.039 0.000 1.293 248 I HN -0.309 nan 8.210 nan 0.000 0.458 249 L N 6.515 127.734 121.223 -0.007 0.000 2.275 249 L HA 0.396 4.738 4.340 0.003 0.000 0.288 249 L C -0.327 176.541 176.870 -0.003 0.000 1.046 249 L CA -0.811 54.029 54.840 0.001 0.000 0.805 249 L CB 1.422 43.484 42.059 0.006 0.000 1.193 249 L HN 0.444 nan 8.230 nan 0.000 0.426 250 L N 5.418 126.639 121.223 -0.004 0.000 2.325 250 L HA 0.291 4.633 4.340 0.003 0.000 0.284 250 L C -0.173 176.690 176.870 -0.011 0.000 1.089 250 L CA 0.205 55.041 54.840 -0.007 0.000 0.836 250 L CB 0.324 42.380 42.059 -0.006 0.000 1.184 250 L HN 0.412 nan 8.230 nan 0.000 0.444 251 L N 4.553 125.767 121.223 -0.015 0.000 2.410 251 L HA 0.162 4.504 4.340 0.003 0.000 0.273 251 L C 1.537 178.395 176.870 -0.020 0.000 1.152 251 L CA 0.225 55.050 54.840 -0.024 0.000 0.855 251 L CB 1.063 43.108 42.059 -0.023 0.000 1.129 251 L HN 0.888 nan 8.230 nan 0.000 0.463 252 S N 0.101 115.786 115.700 -0.025 0.000 2.446 252 S HA -0.078 4.394 4.470 0.003 0.000 0.225 252 S C 0.789 175.384 174.600 -0.010 0.000 1.016 252 S CA 0.433 58.626 58.200 -0.012 0.000 0.943 252 S CB 0.250 63.448 63.200 -0.004 0.000 0.786 252 S HN 0.573 nan 8.310 nan 0.000 0.508 253 E N 2.616 122.806 120.200 -0.016 0.000 3.666 253 E HA 0.374 4.725 4.350 0.003 0.000 0.230 253 E C -2.962 173.630 176.600 -0.012 0.000 1.235 253 E CA -1.923 54.471 56.400 -0.009 0.000 1.096 253 E CB 0.732 30.430 29.700 -0.003 0.000 1.287 253 E HN 0.681 nan 8.360 nan 0.000 0.406 254 P HA 0.115 nan 4.420 nan 0.000 0.271 254 P C 0.670 177.964 177.300 -0.010 0.000 1.218 254 P CA 0.199 63.291 63.100 -0.013 0.000 0.780 254 P CB 1.406 33.099 31.700 -0.012 0.000 0.901 255 E N 0.775 120.969 120.200 -0.010 0.000 2.447 255 E HA -0.002 4.349 4.350 0.003 0.000 0.195 255 E C 0.414 177.008 176.600 -0.010 0.000 1.028 255 E CA 0.324 56.719 56.400 -0.008 0.000 0.876 255 E CB -0.833 28.862 29.700 -0.008 0.000 0.885 255 E HN 0.796 nan 8.360 nan 0.000 0.500 256 N N -1.163 117.530 118.700 -0.012 0.000 3.439 256 N HA 0.550 5.291 4.740 0.003 0.000 0.313 256 N C 0.828 176.329 175.510 -0.014 0.000 1.598 256 N CA -0.289 52.752 53.050 -0.014 0.000 0.830 256 N CB 0.619 39.095 38.487 -0.018 0.000 1.849 256 N HN 0.086 nan 8.380 nan 0.000 0.598 257 A N -1.470 121.341 122.820 -0.016 0.000 2.209 257 A HA 0.033 4.355 4.320 0.003 0.000 0.212 257 A C 0.310 177.884 177.584 -0.017 0.000 1.158 257 A CA 0.803 52.831 52.037 -0.015 0.000 0.742 257 A CB -0.798 18.192 19.000 -0.016 0.000 0.790 257 A HN 0.589 nan 8.150 nan 0.000 0.472 258 D N 0.585 120.974 120.400 -0.019 0.000 2.416 258 D HA 0.177 4.819 4.640 0.003 0.000 0.240 258 D C 1.186 177.480 176.300 -0.011 0.000 1.250 258 D CA 0.639 54.629 54.000 -0.016 0.000 0.967 258 D CB 0.469 41.258 40.800 -0.018 0.000 1.059 258 D HN 0.309 nan 8.370 nan 0.000 0.512 259 S N 2.554 118.247 115.700 -0.011 0.000 2.575 259 S HA 0.160 4.632 4.470 0.003 0.000 0.215 259 S C 0.894 175.490 174.600 -0.007 0.000 0.966 259 S CA -0.281 57.913 58.200 -0.010 0.000 0.911 259 S CB 0.149 63.342 63.200 -0.011 0.000 0.780 259 S HN 0.328 nan 8.310 nan 0.000 0.514 263 V N 0.159 120.103 119.914 0.049 0.000 3.126 263 V HA 0.834 4.956 4.120 0.003 0.000 0.314 263 V C -0.942 175.279 176.094 0.211 0.000 1.138 263 V CA -0.524 61.885 62.300 0.182 0.000 1.034 263 V CB 2.008 33.911 31.823 0.134 0.000 1.075 263 V HN 0.818 nan 8.190 nan 0.000 0.442 264 D N 0.273 120.845 120.400 0.286 0.000 3.241 264 D HA -0.189 4.453 4.640 0.003 0.000 0.248 264 D C -0.363 175.923 176.300 -0.022 0.000 1.093 264 D CA 1.030 55.151 54.000 0.202 0.000 0.940 264 D CB -1.281 39.608 40.800 0.148 0.000 0.980 264 D HN 0.694 nan 8.370 nan 0.000 0.421 265 F N 0.275 120.159 119.950 -0.109 0.000 2.696 265 F HA 0.081 4.609 4.527 0.003 0.000 0.296 265 F C 1.899 177.539 175.800 -0.267 0.000 1.181 265 F CA -0.155 57.647 58.000 -0.331 0.000 1.411 265 F CB 0.340 39.248 39.000 -0.152 0.000 1.014 265 F HN -0.042 nan 8.300 nan 0.000 0.512 266 E N -0.741 119.405 120.200 -0.090 0.000 2.153 266 E HA -0.203 4.149 4.350 0.003 0.000 0.194 266 E C 0.954 177.319 176.600 -0.391 0.000 0.988 266 E CA 1.372 57.635 56.400 -0.229 0.000 0.811 266 E CB -0.317 29.223 29.700 -0.267 0.000 0.746 266 E HN 0.520 nan 8.360 nan 0.000 0.466 267 Y N 0.001 120.224 120.300 -0.128 0.000 2.468 267 Y HA 0.263 4.815 4.550 0.003 0.000 0.268 267 Y C 0.473 176.114 175.900 -0.431 0.000 1.177 267 Y CA -0.228 57.823 58.100 -0.081 0.000 1.265 267 Y CB 0.369 38.873 38.460 0.073 0.000 1.103 267 Y HN -0.205 nan 8.280 nan 0.000 0.522 268 S N 0.060 115.529 115.700 -0.385 0.000 2.585 268 S HA 0.507 4.979 4.470 0.003 0.000 0.273 268 S C 0.138 174.353 174.600 -0.642 0.000 1.339 268 S CA -0.242 57.607 58.200 -0.584 0.000 1.028 268 S CB 1.111 64.148 63.200 -0.272 0.000 0.906 268 S HN 0.195 nan 8.310 nan 0.000 0.528 269 S N -0.320 114.879 115.700 -0.835 0.000 2.686 269 S HA 0.242 4.713 4.470 0.003 0.000 0.273 269 S C -1.777 172.500 174.600 -0.539 0.000 1.060 269 S CA -0.902 56.995 58.200 -0.504 0.000 0.845 269 S CB 0.026 62.926 63.200 -0.500 0.000 1.086 269 S HN 0.559 nan 8.310 nan 0.000 0.461 270 Y N 2.254 122.472 120.300 -0.137 0.000 2.717 270 Y HA 0.372 4.923 4.550 0.003 0.000 0.330 270 Y C 0.869 176.575 175.900 -0.323 0.000 1.217 270 Y CA 1.115 59.116 58.100 -0.164 0.000 1.506 270 Y CB 0.385 38.819 38.460 -0.043 0.000 1.268 270 Y HN 0.650 nan 8.280 nan 0.000 0.561 271 N N 0.594 119.108 118.700 -0.311 0.000 3.179 271 N HA 0.256 4.997 4.740 0.003 0.000 0.250 271 N C -2.028 173.201 175.510 -0.468 0.000 1.507 271 N CA -1.060 51.722 53.050 -0.447 0.000 0.883 271 N CB 0.575 38.763 38.487 -0.499 0.000 1.435 271 N HN 0.256 nan 8.380 nan 0.000 0.532 272 Y N 1.620 121.834 120.300 -0.144 0.000 2.465 272 Y HA 0.209 4.761 4.550 0.003 0.000 0.331 272 Y C 2.005 177.719 175.900 -0.310 0.000 1.102 272 Y CA 0.016 57.965 58.100 -0.252 0.000 1.358 272 Y CB 0.650 38.863 38.460 -0.411 0.000 1.213 272 Y HN 0.528 nan 8.280 nan 0.000 0.525 273 R N 2.040 122.424 120.500 -0.194 0.000 2.119 273 R HA -0.218 4.123 4.340 0.003 0.000 0.246 273 R C 2.068 178.251 176.300 -0.194 0.000 1.146 273 R CA 1.956 57.913 56.100 -0.238 0.000 0.962 273 R CB -0.780 29.440 30.300 -0.133 0.000 0.863 273 R HN 1.030 nan 8.270 nan 0.000 0.442 274 G N 0.072 108.681 108.800 -0.318 0.000 2.442 274 G HA2 -0.322 3.640 3.960 0.003 0.000 0.219 274 G HA3 -0.322 3.640 3.960 0.003 0.000 0.219 274 G C 1.267 176.086 174.900 -0.134 0.000 1.141 274 G CA 0.719 45.633 45.100 -0.310 0.000 0.763 274 G HN 0.446 nan 8.290 nan 0.000 0.554 275 F N 1.448 121.275 119.950 -0.204 0.000 2.075 275 F HA -0.070 4.459 4.527 0.003 0.000 0.297 275 F C 2.331 178.075 175.800 -0.094 0.000 1.113 275 F CA 1.932 59.918 58.000 -0.024 0.000 1.218 275 F CB -0.063 38.971 39.000 0.056 0.000 0.984 275 F HN 0.103 nan 8.300 nan 0.000 0.472 276 D N 0.430 120.884 120.400 0.090 0.000 2.117 276 D HA -0.180 4.462 4.640 0.003 0.000 0.197 276 D C 2.301 178.506 176.300 -0.158 0.000 0.987 276 D CA 1.672 55.695 54.000 0.038 0.000 0.829 276 D CB -0.264 40.665 40.800 0.214 0.000 0.961 276 D HN 0.371 nan 8.370 nan 0.000 0.460 277 I N 0.118 120.530 120.570 -0.263 0.000 2.133 277 I HA -0.128 4.044 4.170 0.003 0.000 0.238 277 I C 2.586 178.178 176.117 -0.874 0.000 1.074 277 I CA 1.231 62.162 61.300 -0.615 0.000 1.342 277 I CB -0.711 36.896 38.000 -0.656 0.000 1.053 277 I HN 0.030 nan 8.210 nan 0.000 0.404 278 G N 0.937 109.383 108.800 -0.590 0.000 2.476 278 G HA2 -0.391 3.570 3.960 0.003 0.000 0.218 278 G HA3 -0.391 3.570 3.960 0.003 0.000 0.218 278 G C 1.380 176.039 174.900 -0.402 0.000 1.164 278 G CA 1.616 46.457 45.100 -0.432 0.000 0.768 278 G HN 0.401 nan 8.290 nan 0.000 0.560 279 N N 0.017 118.417 118.700 -0.501 0.000 2.104 279 N HA -0.190 4.552 4.740 0.003 0.000 0.190 279 N C 1.986 177.379 175.510 -0.195 0.000 1.024 279 N CA 1.889 54.693 53.050 -0.409 0.000 0.853 279 N CB -0.431 37.742 38.487 -0.523 0.000 1.008 279 N HN 0.503 nan 8.380 nan 0.000 0.424 280 H N -0.863 118.031 119.070 -0.294 0.000 2.353 280 H HA -0.074 4.483 4.556 0.003 0.000 0.300 280 H C 1.380 176.701 175.328 -0.013 0.000 1.090 280 H CA 1.882 57.831 56.048 -0.164 0.000 1.327 280 H CB -0.431 29.180 29.762 -0.252 0.000 1.383 280 H HN 0.202 nan 8.280 nan 0.000 0.508 281 F N 0.010 119.645 119.950 -0.525 0.000 2.171 281 F HA -0.162 4.366 4.527 0.003 0.000 0.300 281 F C 2.848 178.355 175.800 -0.489 0.000 1.090 281 F CA 0.719 58.197 58.000 -0.870 0.000 1.293 281 F CB -1.350 37.083 39.000 -0.945 0.000 1.013 281 F HN 0.312 nan 8.300 nan 0.000 0.486 282 C N 0.011 119.343 119.300 0.053 0.000 2.411 282 C HA -0.142 4.320 4.460 0.003 0.000 0.279 282 C C 2.509 177.702 174.990 0.340 0.000 1.288 282 C CA 0.670 59.844 59.018 0.261 0.000 1.764 282 C CB -0.844 26.926 27.740 0.050 0.000 1.974 282 C HN 0.362 nan 8.230 nan 0.000 0.498 283 E N -0.458 119.852 120.200 0.183 0.000 2.409 283 E HA -0.148 4.204 4.350 0.003 0.000 0.198 283 E C 1.592 178.323 176.600 0.217 0.000 1.024 283 E CA 0.744 57.268 56.400 0.208 0.000 0.861 283 E CB -0.220 29.532 29.700 0.088 0.000 0.788 283 E HN 0.803 nan 8.360 nan 0.000 0.521 284 W N 0.374 121.606 121.300 -0.112 0.000 2.465 284 W HA -0.094 4.568 4.660 0.003 0.000 0.268 284 W C 2.044 178.515 176.519 -0.081 0.000 1.242 284 W CA 0.459 57.724 57.345 -0.134 0.000 1.248 284 W CB -0.437 28.893 29.460 -0.218 0.000 1.118 284 W HN -0.110 nan 8.180 nan 0.000 0.587 285 V N -1.822 118.204 119.914 0.187 0.000 2.878 285 V HA -0.074 4.048 4.120 0.003 0.000 0.250 285 V C -0.261 175.621 176.094 -0.353 0.000 1.075 285 V CA 0.862 63.109 62.300 -0.088 0.000 1.096 285 V CB -0.733 31.046 31.823 -0.074 0.000 0.724 285 V HN -0.133 nan 8.190 nan 0.000 0.467 286 Y N 0.051 120.344 120.300 -0.011 0.000 2.341 286 Y HA 0.619 5.171 4.550 0.003 0.000 0.338 286 Y C -0.328 175.283 175.900 -0.481 0.000 0.965 286 Y CA -1.488 56.493 58.100 -0.198 0.000 1.108 286 Y CB 1.368 39.721 38.460 -0.179 0.000 1.180 286 Y HN -0.068 nan 8.280 nan 0.000 0.458 287 D N 2.249 122.476 120.400 -0.288 0.000 2.481 287 D HA 0.190 4.832 4.640 0.003 0.000 0.246 287 D C -0.756 175.428 176.300 -0.193 0.000 1.109 287 D CA -0.520 53.328 54.000 -0.252 0.000 0.845 287 D CB 0.817 41.559 40.800 -0.096 0.000 1.160 287 D HN 0.476 nan 8.370 nan 0.000 0.534 288 Y N 1.236 121.634 120.300 0.163 0.000 2.468 288 Y HA 0.068 4.619 4.550 0.003 0.000 0.268 288 Y C 2.231 178.243 175.900 0.187 0.000 1.177 288 Y CA 0.191 58.406 58.100 0.191 0.000 1.265 288 Y CB 0.324 38.794 38.460 0.018 0.000 1.103 288 Y HN 0.391 nan 8.280 nan 0.000 0.522 289 T N -3.932 110.766 114.554 0.240 0.000 3.107 289 T HA -0.020 4.331 4.350 0.003 0.000 0.249 289 T C 0.546 175.379 174.700 0.223 0.000 1.096 289 T CA -0.123 62.095 62.100 0.197 0.000 1.012 289 T CB -0.584 68.357 68.868 0.121 0.000 0.977 289 T HN 0.375 nan 8.240 nan 0.000 0.527 290 H N 1.973 121.118 119.070 0.124 0.000 3.157 290 H HA -0.002 4.555 4.556 0.003 0.000 0.299 290 H C 0.527 175.947 175.328 0.154 0.000 0.961 290 H CA 0.159 56.250 56.048 0.072 0.000 1.428 290 H CB 0.678 30.428 29.762 -0.019 0.000 1.459 290 H HN 0.246 nan 8.280 nan 0.000 0.566 291 E N 3.758 123.880 120.200 -0.130 0.000 2.478 291 E HA -0.036 4.316 4.350 0.003 0.000 0.194 291 E C 0.459 177.070 176.600 0.018 0.000 1.045 291 E CA 0.363 56.791 56.400 0.048 0.000 0.868 291 E CB 0.352 30.061 29.700 0.015 0.000 0.885 291 E HN 0.753 nan 8.360 nan 0.000 0.505 292 E N -0.750 119.214 120.200 -0.393 0.000 2.320 292 E HA 0.180 4.532 4.350 0.003 0.000 0.264 292 E C -0.683 175.313 176.600 -1.007 0.000 0.923 292 E CA -1.129 54.961 56.400 -0.516 0.000 0.796 292 E CB 0.935 30.449 29.700 -0.310 0.000 1.262 292 E HN -0.077 nan 8.360 nan 0.000 0.428 293 W N 3.517 124.052 121.300 -1.275 0.000 2.314 293 W HA 0.042 4.703 4.660 0.003 0.000 0.339 293 W C -1.546 174.659 176.519 -0.523 0.000 1.293 293 W CA -0.956 55.758 57.345 -1.053 0.000 1.288 293 W CB 0.703 29.881 29.460 -0.469 0.000 1.186 293 W HN 0.452 nan 8.180 nan 0.000 0.566 294 P HA 0.024 nan 4.420 nan 0.000 0.255 294 P C -0.306 176.519 177.300 -0.792 0.000 1.301 294 P CA 0.197 62.267 63.100 -1.716 0.000 0.817 294 P CB -0.349 30.261 31.700 -1.817 0.000 1.259 295 F N -2.602 117.193 119.950 -0.259 0.000 3.018 295 F HA -0.224 4.305 4.527 0.003 0.000 0.287 295 F C 0.167 176.135 175.800 0.281 0.000 0.813 295 F CA 0.725 58.752 58.000 0.045 0.000 1.209 295 F CB -3.034 36.038 39.000 0.120 0.000 1.321 295 F HN 0.215 nan 8.300 nan 0.000 0.477 296 Y N -2.581 117.790 120.300 0.119 0.000 2.597 296 Y HA 0.716 5.268 4.550 0.003 0.000 0.340 296 Y C -1.177 174.636 175.900 -0.145 0.000 1.097 296 Y CA -1.586 56.592 58.100 0.130 0.000 1.037 296 Y CB 1.721 40.360 38.460 0.298 0.000 1.305 296 Y HN -0.052 nan 8.280 nan 0.000 0.463 297 K N 1.637 121.901 120.400 -0.228 0.000 2.397 297 K HA 0.910 5.232 4.320 0.003 0.000 0.253 297 K C -1.266 175.290 176.600 -0.072 0.000 0.932 297 K CA -0.056 55.980 56.287 -0.418 0.000 0.795 297 K CB 1.164 33.357 32.500 -0.512 0.000 1.159 297 K HN 1.425 nan 8.250 nan 0.000 0.424 298 A N 4.097 126.878 122.820 -0.065 0.000 2.276 298 A HA 0.673 4.995 4.320 0.003 0.000 0.316 298 A C -0.229 177.201 177.584 -0.258 0.000 1.229 298 A CA -0.680 51.244 52.037 -0.189 0.000 0.851 298 A CB 0.445 19.389 19.000 -0.093 0.000 1.165 298 A HN 0.827 nan 8.150 nan 0.000 0.513 299 R N 3.396 123.718 120.500 -0.297 0.000 2.477 299 R HA 0.253 4.595 4.340 0.003 0.000 0.285 299 R C -2.294 173.864 176.300 -0.237 0.000 1.415 299 R CA -1.519 54.450 56.100 -0.218 0.000 1.446 299 R CB 1.208 31.422 30.300 -0.144 0.000 1.110 299 R HN 0.449 nan 8.270 nan 0.000 0.590 300 P HA -0.198 nan 4.420 nan 0.000 0.217 300 P C 1.328 178.557 177.300 -0.118 0.000 1.148 300 P CA 1.422 64.270 63.100 -0.421 0.000 0.828 300 P CB 0.228 31.560 31.700 -0.613 0.000 0.783 301 T N -4.859 109.646 114.554 -0.081 0.000 3.051 301 T HA -0.082 4.270 4.350 0.003 0.000 0.269 301 T C 1.258 175.993 174.700 0.058 0.000 1.127 301 T CA 0.916 63.016 62.100 -0.000 0.000 1.107 301 T CB -0.750 68.105 68.868 -0.021 0.000 0.898 301 T HN -0.013 nan 8.240 nan 0.000 0.517 302 D N 0.036 120.473 120.400 0.062 0.000 2.347 302 D HA 0.107 4.749 4.640 0.003 0.000 0.213 302 D C 0.194 176.637 176.300 0.238 0.000 0.985 302 D CA -0.122 53.951 54.000 0.121 0.000 0.879 302 D CB -0.446 40.389 40.800 0.060 0.000 0.919 302 D HN 0.540 nan 8.370 nan 0.000 0.526 303 Y N 2.803 123.172 120.300 0.115 0.000 2.904 303 Y HA -0.006 4.545 4.550 0.003 0.000 0.336 303 Y C -1.887 173.945 175.900 -0.112 0.000 1.263 303 Y CA -1.470 56.666 58.100 0.059 0.000 1.547 303 Y CB 0.309 38.868 38.460 0.165 0.000 1.272 303 Y HN -0.038 nan 8.280 nan 0.000 0.596 304 P HA -0.004 nan 4.420 nan 0.000 0.268 304 P C -0.384 176.622 177.300 -0.491 0.000 1.204 304 P CA -0.118 62.386 63.100 -0.994 0.000 0.768 304 P CB 0.554 30.941 31.700 -2.188 0.000 0.842 305 T N -0.676 113.736 114.554 -0.236 0.000 2.701 305 T HA -0.021 4.330 4.350 0.003 0.000 0.303 305 T C 1.397 176.009 174.700 -0.148 0.000 1.030 305 T CA -0.119 61.917 62.100 -0.107 0.000 1.010 305 T CB 0.373 69.220 68.868 -0.036 0.000 1.007 305 T HN 0.495 nan 8.240 nan 0.000 0.532 306 Q N -0.187 119.575 119.800 -0.062 0.000 2.084 306 Q HA -0.178 4.164 4.340 0.003 0.000 0.202 306 Q C 2.018 177.999 176.000 -0.032 0.000 0.978 306 Q CA 1.495 57.271 55.803 -0.045 0.000 0.844 306 Q CB -0.065 28.671 28.738 -0.003 0.000 0.898 306 Q HN 0.706 nan 8.270 nan 0.000 0.426 307 E N 0.450 120.642 120.200 -0.013 0.000 2.106 307 E HA -0.177 4.175 4.350 0.003 0.000 0.192 307 E C 1.955 178.580 176.600 0.042 0.000 0.984 307 E CA 1.090 57.504 56.400 0.023 0.000 0.806 307 E CB -0.083 29.633 29.700 0.026 0.000 0.750 307 E HN 0.545 nan 8.360 nan 0.000 0.458 308 Q N 0.358 120.148 119.800 -0.016 0.000 2.119 308 Q HA -0.117 4.224 4.340 0.003 0.000 0.201 308 Q C 2.263 178.206 176.000 -0.095 0.000 0.972 308 Q CA 1.021 56.828 55.803 0.006 0.000 0.847 308 Q CB -0.090 28.636 28.738 -0.021 0.000 0.903 308 Q HN 0.355 nan 8.270 nan 0.000 0.433 309 Q N 0.403 120.007 119.800 -0.325 0.000 2.050 309 Q HA -0.145 4.197 4.340 0.003 0.000 0.202 309 Q C 2.159 178.218 176.000 0.098 0.000 0.980 309 Q CA 1.074 56.670 55.803 -0.345 0.000 0.840 309 Q CB -0.094 28.432 28.738 -0.353 0.000 0.898 309 Q HN 0.393 nan 8.270 nan 0.000 0.424 310 L N -0.442 120.843 121.223 0.102 0.000 2.141 310 L HA -0.197 4.145 4.340 0.003 0.000 0.209 310 L C 2.451 179.456 176.870 0.226 0.000 1.094 310 L CA 1.083 56.018 54.840 0.159 0.000 0.763 310 L CB -0.397 41.729 42.059 0.111 0.000 0.908 310 L HN 0.314 nan 8.230 nan 0.000 0.437 311 H N -0.221 118.951 119.070 0.171 0.000 2.321 311 H HA -0.280 4.278 4.556 0.003 0.000 0.300 311 H C 2.036 177.563 175.328 0.333 0.000 1.087 311 H CA 2.045 58.231 56.048 0.231 0.000 1.319 311 H CB -0.311 29.571 29.762 0.199 0.000 1.379 311 H HN 0.254 nan 8.280 nan 0.000 0.501 312 F N 0.320 120.357 119.950 0.145 0.000 2.095 312 F HA -0.176 4.353 4.527 0.003 0.000 0.298 312 F C 2.336 178.250 175.800 0.190 0.000 1.104 312 F CA 1.815 59.920 58.000 0.175 0.000 1.232 312 F CB -0.398 38.834 39.000 0.388 0.000 0.987 312 F HN 0.210 nan 8.300 nan 0.000 0.475 313 I N 0.063 120.900 120.570 0.445 0.000 2.226 313 I HA -0.315 3.857 4.170 0.003 0.000 0.245 313 I C 2.552 178.774 176.117 0.174 0.000 1.100 313 I CA 1.322 62.815 61.300 0.320 0.000 1.374 313 I CB -0.418 37.743 38.000 0.268 0.000 1.057 313 I HN 0.096 nan 8.210 nan 0.000 0.413 314 R N -0.420 120.138 120.500 0.096 0.000 2.081 314 R HA -0.170 4.171 4.340 0.003 0.000 0.235 314 R C 2.335 178.553 176.300 -0.137 0.000 1.131 314 R CA 1.303 57.390 56.100 -0.022 0.000 0.960 314 R CB -0.504 29.761 30.300 -0.059 0.000 0.856 314 R HN 0.509 nan 8.270 nan 0.000 0.436 315 H N -1.198 117.784 119.070 -0.147 0.000 2.428 315 H HA -0.136 4.422 4.556 0.003 0.000 0.296 315 H C 1.817 177.033 175.328 -0.187 0.000 1.062 315 H CA 1.414 57.343 56.048 -0.199 0.000 1.350 315 H CB -0.159 29.416 29.762 -0.312 0.000 1.403 315 H HN 0.273 nan 8.280 nan 0.000 0.533 316 Y N 1.630 121.811 120.300 -0.199 0.000 2.114 316 Y HA -0.210 4.342 4.550 0.003 0.000 0.284 316 Y C 2.476 178.330 175.900 -0.076 0.000 1.143 316 Y CA 1.290 59.283 58.100 -0.178 0.000 1.135 316 Y CB -0.530 37.851 38.460 -0.131 0.000 0.980 316 Y HN -0.006 nan 8.280 nan 0.000 0.499 317 L N -0.320 120.972 121.223 0.116 0.000 2.141 317 L HA -0.182 4.160 4.340 0.003 0.000 0.209 317 L C 2.774 179.603 176.870 -0.069 0.000 1.094 317 L CA 0.923 55.792 54.840 0.050 0.000 0.763 317 L CB -0.904 41.221 42.059 0.109 0.000 0.908 317 L HN 0.369 nan 8.230 nan 0.000 0.437 318 A N 0.040 122.800 122.820 -0.100 0.000 1.908 318 A HA -0.275 4.047 4.320 0.003 0.000 0.218 318 A C 2.204 179.713 177.584 -0.126 0.000 1.181 318 A CA 2.181 54.147 52.037 -0.119 0.000 0.627 318 A CB -0.386 18.513 19.000 -0.168 0.000 0.818 318 A HN 0.404 nan 8.150 nan 0.000 0.445 319 E N -0.174 119.923 120.200 -0.172 0.000 2.060 319 E HA 0.114 4.466 4.350 0.003 0.000 0.189 319 E C 2.047 178.523 176.600 -0.206 0.000 0.974 319 E CA 1.377 57.663 56.400 -0.189 0.000 0.808 319 E CB -0.506 29.057 29.700 -0.228 0.000 0.768 319 E HN 0.402 nan 8.360 nan 0.000 0.453 320 A N 0.692 123.336 122.820 -0.293 0.000 1.933 320 A HA -0.115 4.207 4.320 0.003 0.000 0.218 320 A C 1.551 179.072 177.584 -0.105 0.000 1.175 320 A CA 1.503 53.398 52.037 -0.237 0.000 0.628 320 A CB -0.257 18.561 19.000 -0.302 0.000 0.814 320 A HN 0.053 nan 8.150 nan 0.000 0.444 321 K N 0.273 120.625 120.400 -0.081 0.000 2.493 321 K HA 0.199 4.521 4.320 0.003 0.000 0.207 321 K C 0.367 176.938 176.600 -0.049 0.000 1.033 321 K CA 0.406 56.668 56.287 -0.042 0.000 1.161 321 K CB -0.524 31.965 32.500 -0.019 0.000 0.873 321 K HN 0.443 nan 8.250 nan 0.000 0.491 322 K N 0.817 121.177 120.400 -0.066 0.000 2.511 322 K HA 0.217 4.539 4.320 0.003 0.000 0.280 322 K C 1.285 177.858 176.600 -0.044 0.000 1.008 322 K CA 0.884 57.135 56.287 -0.061 0.000 1.050 322 K CB -0.860 31.598 32.500 -0.071 0.000 0.889 322 K HN 0.467 nan 8.250 nan 0.000 0.484 323 G N 1.002 109.779 108.800 -0.039 0.000 2.417 323 G HA2 -0.270 3.692 3.960 0.003 0.000 0.233 323 G HA3 -0.270 3.692 3.960 0.003 0.000 0.233 323 G C 0.322 175.208 174.900 -0.024 0.000 1.103 323 G CA 0.412 45.494 45.100 -0.030 0.000 0.647 323 G HN 0.896 nan 8.290 nan 0.000 0.512 324 E N 2.494 122.680 120.200 -0.022 0.000 2.366 324 E HA 0.401 4.753 4.350 0.003 0.000 0.266 324 E C 0.518 177.109 176.600 -0.014 0.000 1.015 324 E CA 0.572 56.962 56.400 -0.015 0.000 0.906 324 E CB 0.471 30.164 29.700 -0.011 0.000 0.979 324 E HN 0.489 nan 8.360 nan 0.000 0.443 325 T N 1.760 116.308 114.554 -0.010 0.000 2.729 325 T HA 0.476 4.828 4.350 0.003 0.000 0.296 325 T C -0.114 174.583 174.700 -0.005 0.000 0.928 325 T CA -0.683 61.412 62.100 -0.009 0.000 1.045 325 T CB 0.157 69.020 68.868 -0.008 0.000 0.902 325 T HN 0.235 nan 8.240 nan 0.000 0.500 326 L N 3.310 124.530 121.223 -0.006 0.000 2.385 326 L HA 0.515 4.856 4.340 0.003 0.000 0.273 326 L C 0.759 177.629 176.870 -0.001 0.000 0.990 326 L CA -1.033 53.806 54.840 -0.001 0.000 0.821 326 L CB 2.364 44.423 42.059 0.000 0.000 1.279 326 L HN 0.915 nan 8.230 nan 0.000 0.412 327 S N 1.165 116.866 115.700 0.002 0.000 2.608 327 S HA 0.247 4.718 4.470 0.003 0.000 0.261 327 S C 1.152 175.755 174.600 0.004 0.000 1.314 327 S CA 0.369 58.571 58.200 0.003 0.000 0.992 327 S CB 1.330 64.532 63.200 0.004 0.000 0.935 327 S HN 0.712 nan 8.310 nan 0.000 0.564 328 Q N 0.265 120.068 119.800 0.005 0.000 2.112 328 Q HA -0.121 4.220 4.340 0.003 0.000 0.206 328 Q C 2.295 178.301 176.000 0.010 0.000 0.987 328 Q CA 2.412 58.219 55.803 0.007 0.000 0.858 328 Q CB -1.733 27.009 28.738 0.007 0.000 0.905 328 Q HN 0.914 nan 8.270 nan 0.000 0.420 329 E N -0.069 120.137 120.200 0.010 0.000 2.152 329 E HA -0.154 4.198 4.350 0.003 0.000 0.192 329 E C 2.026 178.635 176.600 0.015 0.000 0.983 329 E CA 1.169 57.577 56.400 0.013 0.000 0.818 329 E CB -0.192 29.515 29.700 0.012 0.000 0.758 329 E HN 0.878 nan 8.360 nan 0.000 0.467 330 E N -0.229 119.979 120.200 0.013 0.000 2.047 330 E HA -0.187 4.165 4.350 0.003 0.000 0.191 330 E C 2.572 179.184 176.600 0.019 0.000 0.987 330 E CA 1.280 57.690 56.400 0.016 0.000 0.799 330 E CB -0.137 29.571 29.700 0.013 0.000 0.752 330 E HN 0.348 nan 8.360 nan 0.000 0.449 331 Q N 0.346 120.156 119.800 0.016 0.000 2.061 331 Q HA -0.178 4.164 4.340 0.003 0.000 0.204 331 Q C 2.419 178.435 176.000 0.026 0.000 0.984 331 Q CA 1.288 57.102 55.803 0.018 0.000 0.846 331 Q CB -0.350 28.394 28.738 0.010 0.000 0.902 331 Q HN 0.091 nan 8.270 nan 0.000 0.421 332 R N 0.748 121.262 120.500 0.024 0.000 2.092 332 R HA -0.088 4.253 4.340 0.003 0.000 0.231 332 R C 2.188 178.507 176.300 0.033 0.000 1.119 332 R CA 1.507 57.624 56.100 0.029 0.000 0.970 332 R CB -0.565 29.750 30.300 0.024 0.000 0.864 332 R HN 0.324 nan 8.270 nan 0.000 0.440 333 K N 1.175 121.593 120.400 0.030 0.000 2.026 333 K HA 0.022 4.344 4.320 0.003 0.000 0.208 333 K C 2.054 178.678 176.600 0.040 0.000 1.048 333 K CA 1.574 57.880 56.287 0.032 0.000 0.929 333 K CB -0.570 31.946 32.500 0.027 0.000 0.713 333 K HN 0.269 nan 8.250 nan 0.000 0.439 334 L N 0.580 121.829 121.223 0.042 0.000 2.012 334 L HA -0.229 4.113 4.340 0.003 0.000 0.210 334 L C 2.394 179.303 176.870 0.064 0.000 1.073 334 L CA 1.880 56.752 54.840 0.054 0.000 0.748 334 L CB -0.479 41.613 42.059 0.056 0.000 0.891 334 L HN 0.337 nan 8.230 nan 0.000 0.431 335 E N -0.121 120.116 120.200 0.062 0.000 2.051 335 E HA -0.238 4.114 4.350 0.003 0.000 0.192 335 E C 2.120 178.762 176.600 0.069 0.000 0.991 335 E CA 1.394 57.838 56.400 0.072 0.000 0.799 335 E CB -0.068 29.671 29.700 0.066 0.000 0.748 335 E HN 0.517 nan 8.360 nan 0.000 0.449 336 E N 0.700 120.933 120.200 0.055 0.000 2.077 336 E HA -0.185 4.167 4.350 0.003 0.000 0.193 336 E C 1.734 178.365 176.600 0.051 0.000 0.989 336 E CA 1.182 57.611 56.400 0.050 0.000 0.800 336 E CB 0.015 29.738 29.700 0.039 0.000 0.746 336 E HN 0.186 nan 8.360 nan 0.000 0.452 337 D N 0.511 120.941 120.400 0.050 0.000 2.117 337 D HA -0.131 4.511 4.640 0.003 0.000 0.197 337 D C 1.831 178.166 176.300 0.058 0.000 0.987 337 D CA 0.563 54.594 54.000 0.051 0.000 0.829 337 D CB -0.167 40.663 40.800 0.049 0.000 0.961 337 D HN 0.035 nan 8.370 nan 0.000 0.460 338 L N 0.561 121.822 121.223 0.063 0.000 2.083 338 L HA -0.059 4.283 4.340 0.003 0.000 0.209 338 L C 2.104 179.016 176.870 0.069 0.000 1.083 338 L CA 1.176 56.052 54.840 0.060 0.000 0.752 338 L CB -0.666 41.432 42.059 0.065 0.000 0.899 338 L HN 0.040 nan 8.230 nan 0.000 0.433 339 L N -2.092 119.179 121.223 0.081 0.000 2.046 339 L HA -0.227 4.114 4.340 0.003 0.000 0.208 339 L C 2.395 179.312 176.870 0.078 0.000 1.077 339 L CA 0.990 55.885 54.840 0.091 0.000 0.747 339 L CB -0.608 41.497 42.059 0.077 0.000 0.896 339 L HN 0.067 nan 8.230 nan 0.000 0.432 340 V N -0.345 119.607 119.914 0.063 0.000 2.307 340 V HA -0.287 3.835 4.120 0.003 0.000 0.245 340 V C 2.466 178.601 176.094 0.069 0.000 1.045 340 V CA 1.934 64.266 62.300 0.053 0.000 1.024 340 V CB -0.470 31.378 31.823 0.041 0.000 0.651 340 V HN 0.516 nan 8.190 nan 0.000 0.449 341 E N 0.269 120.521 120.200 0.088 0.000 2.049 341 E HA -0.245 4.107 4.350 0.003 0.000 0.198 341 E C 2.195 178.911 176.600 0.194 0.000 1.007 341 E CA 2.243 58.731 56.400 0.148 0.000 0.809 341 E CB -0.130 29.634 29.700 0.106 0.000 0.749 341 E HN 0.392 nan 8.360 nan 0.000 0.450 342 V N 1.358 121.333 119.914 0.102 0.000 2.332 342 V HA -0.303 3.818 4.120 0.003 0.000 0.248 342 V C 2.676 178.824 176.094 0.091 0.000 1.055 342 V CA 2.006 64.344 62.300 0.063 0.000 1.038 342 V CB -0.838 30.987 31.823 0.004 0.000 0.651 342 V HN 0.487 nan 8.190 nan 0.000 0.450 343 S N 0.580 116.333 115.700 0.088 0.000 2.383 343 S HA -0.274 4.198 4.470 0.003 0.000 0.229 343 S C 2.048 176.642 174.600 -0.011 0.000 1.030 343 S CA 1.728 59.956 58.200 0.046 0.000 1.002 343 S CB -0.440 62.778 63.200 0.030 0.000 0.829 343 S HN 0.625 nan 8.310 nan 0.000 0.467 344 R N -0.656 119.840 120.500 -0.008 0.000 2.075 344 R HA 0.155 4.497 4.340 0.003 0.000 0.226 344 R C 2.063 178.280 176.300 -0.138 0.000 1.114 344 R CA 1.379 57.420 56.100 -0.099 0.000 0.972 344 R CB -0.464 29.748 30.300 -0.147 0.000 0.869 344 R HN 0.471 nan 8.270 nan 0.000 0.437 345 Y N 0.609 120.897 120.300 -0.021 0.000 2.439 345 Y HA -0.019 4.533 4.550 0.003 0.000 0.292 345 Y C 2.331 178.189 175.900 -0.070 0.000 1.130 345 Y CA 0.723 58.827 58.100 0.006 0.000 1.254 345 Y CB -0.171 38.306 38.460 0.028 0.000 1.000 345 Y HN 0.132 nan 8.280 nan 0.000 0.554 346 A N 0.359 123.177 122.820 -0.004 0.000 1.948 346 A HA -0.205 4.117 4.320 0.003 0.000 0.220 346 A C 2.164 179.638 177.584 -0.183 0.000 1.177 346 A CA 1.682 53.630 52.037 -0.149 0.000 0.636 346 A CB -1.058 17.894 19.000 -0.081 0.000 0.815 346 A HN 0.506 nan 8.150 nan 0.000 0.449 347 L N -0.930 120.270 121.223 -0.038 0.000 2.079 347 L HA -0.232 4.110 4.340 0.003 0.000 0.210 347 L C 3.043 180.096 176.870 0.306 0.000 1.081 347 L CA 1.095 56.024 54.840 0.149 0.000 0.752 347 L CB -0.719 41.345 42.059 0.009 0.000 0.896 347 L HN 0.447 nan 8.230 nan 0.000 0.433 348 A N -0.565 122.368 122.820 0.187 0.000 1.933 348 A HA -0.228 4.094 4.320 0.003 0.000 0.218 348 A C 2.576 180.366 177.584 0.344 0.000 1.175 348 A CA 1.958 54.164 52.037 0.281 0.000 0.628 348 A CB -0.605 18.627 19.000 0.387 0.000 0.814 348 A HN 0.395 nan 8.150 nan 0.000 0.444 349 S N -0.893 114.816 115.700 0.015 0.000 2.356 349 S HA -0.232 4.240 4.470 0.003 0.000 0.223 349 S C 2.057 176.741 174.600 0.140 0.000 1.032 349 S CA 1.566 59.701 58.200 -0.108 0.000 1.005 349 S CB -0.654 62.281 63.200 -0.441 0.000 0.867 349 S HN 0.713 nan 8.310 nan 0.000 0.449 350 H N -0.738 118.419 119.070 0.145 0.000 2.353 350 H HA -0.057 4.501 4.556 0.003 0.000 0.300 350 H C 1.961 177.251 175.328 -0.063 0.000 1.090 350 H CA 1.613 57.691 56.048 0.050 0.000 1.327 350 H CB -0.806 29.001 29.762 0.075 0.000 1.383 350 H HN 0.551 nan 8.280 nan 0.000 0.508 351 F N 0.311 120.298 119.950 0.062 0.000 2.163 351 F HA -0.114 4.415 4.527 0.003 0.000 0.297 351 F C 2.518 178.309 175.800 -0.016 0.000 1.094 351 F CA 0.625 58.584 58.000 -0.068 0.000 1.290 351 F CB -0.394 38.528 39.000 -0.130 0.000 1.017 351 F HN -0.025 nan 8.300 nan 0.000 0.483 352 F N -0.523 119.469 119.950 0.070 0.000 2.075 352 F HA -0.237 4.292 4.527 0.003 0.000 0.297 352 F C 1.829 177.542 175.800 -0.146 0.000 1.113 352 F CA 2.052 59.982 58.000 -0.116 0.000 1.218 352 F CB -0.778 38.066 39.000 -0.261 0.000 0.984 352 F HN -0.031 nan 8.300 nan 0.000 0.472 353 W N 0.341 121.776 121.300 0.224 0.000 2.467 353 W HA 0.063 4.725 4.660 0.003 0.000 0.275 353 W C 2.607 179.099 176.519 -0.044 0.000 1.239 353 W CA 0.854 58.259 57.345 0.099 0.000 1.266 353 W CB -1.055 28.442 29.460 0.062 0.000 1.112 353 W HN 0.139 nan 8.180 nan 0.000 0.576 354 G N 0.897 109.549 108.800 -0.246 0.000 2.459 354 G HA2 -0.270 3.692 3.960 0.003 0.000 0.217 354 G HA3 -0.270 3.692 3.960 0.003 0.000 0.217 354 G C 1.442 176.225 174.900 -0.195 0.000 1.183 354 G CA 1.143 45.792 45.100 -0.751 0.000 0.776 354 G HN 0.166 nan 8.290 nan 0.000 0.552 355 L N -1.261 119.916 121.223 -0.078 0.000 2.012 355 L HA -0.084 4.258 4.340 0.003 0.000 0.210 355 L C 2.633 179.448 176.870 -0.092 0.000 1.073 355 L CA 1.584 56.439 54.840 0.025 0.000 0.748 355 L CB -0.488 41.583 42.059 0.021 0.000 0.891 355 L HN 0.488 nan 8.230 nan 0.000 0.431 356 W N 0.361 121.428 121.300 -0.388 0.000 2.321 356 W HA -0.294 4.368 4.660 0.003 0.000 0.306 356 W C 2.888 179.265 176.519 -0.237 0.000 1.217 356 W CA 1.979 59.004 57.345 -0.533 0.000 1.257 356 W CB -0.181 29.072 29.460 -0.347 0.000 1.145 356 W HN 0.007 nan 8.180 nan 0.000 0.509 357 S N 0.025 115.856 115.700 0.219 0.000 2.387 357 S HA -0.166 4.306 4.470 0.003 0.000 0.226 357 S C 1.824 176.416 174.600 -0.013 0.000 1.026 357 S CA 1.606 59.922 58.200 0.194 0.000 0.972 357 S CB -0.490 63.100 63.200 0.650 0.000 0.814 357 S HN 0.326 nan 8.310 nan 0.000 0.477 358 I N 1.142 121.722 120.570 0.016 0.000 2.163 358 I HA -0.184 3.987 4.170 0.003 0.000 0.243 358 I C 2.317 178.340 176.117 -0.158 0.000 1.085 358 I CA 0.944 62.240 61.300 -0.007 0.000 1.347 358 I CB -0.425 37.607 38.000 0.053 0.000 1.044 358 I HN 0.311 nan 8.210 nan 0.000 0.408 359 L N 0.479 121.525 121.223 -0.296 0.000 2.042 359 L HA -0.239 4.103 4.340 0.003 0.000 0.210 359 L C 2.517 179.086 176.870 -0.501 0.000 1.076 359 L CA 1.904 56.508 54.840 -0.394 0.000 0.749 359 L CB -0.805 40.923 42.059 -0.552 0.000 0.893 359 L HN 0.241 nan 8.230 nan 0.000 0.432 360 Q N -0.598 118.737 119.800 -0.775 0.000 2.224 360 Q HA -0.083 4.258 4.340 0.003 0.000 0.203 360 Q C 2.268 177.756 176.000 -0.854 0.000 0.970 360 Q CA 1.318 56.483 55.803 -1.065 0.000 0.865 360 Q CB -0.451 27.160 28.738 -1.879 0.000 0.922 360 Q HN 0.668 nan 8.270 nan 0.000 0.445 361 A N 0.589 123.131 122.820 -0.465 0.000 1.986 361 A HA -0.109 4.213 4.320 0.003 0.000 0.220 361 A C 1.567 179.099 177.584 -0.087 0.000 1.171 361 A CA 1.119 53.101 52.037 -0.093 0.000 0.640 361 A CB -0.124 18.913 19.000 0.062 0.000 0.811 361 A HN 0.262 nan 8.150 nan 0.000 0.451 365 T N 0.719 115.313 114.554 0.066 0.000 3.054 365 T HA 0.437 4.789 4.350 0.003 0.000 0.255 365 T C 0.567 175.346 174.700 0.132 0.000 1.035 365 T CA -0.013 62.147 62.100 0.099 0.000 0.941 365 T CB -0.519 68.400 68.868 0.085 0.000 1.026 365 T HN 0.480 nan 8.240 nan 0.000 0.533 366 I N 2.311 122.987 120.570 0.177 0.000 2.496 366 I HA 0.212 4.384 4.170 0.003 0.000 0.285 366 I C 0.599 176.836 176.117 0.200 0.000 1.080 366 I CA -0.527 60.870 61.300 0.160 0.000 1.404 366 I CB 0.973 39.067 38.000 0.156 0.000 1.403 366 I HN 0.241 nan 8.210 nan 0.000 0.539 367 E N 6.697 126.944 120.200 0.079 0.000 2.166 367 E HA 0.260 4.612 4.350 0.003 0.000 0.279 367 E C -1.375 175.249 176.600 0.041 0.000 1.095 367 E CA 0.001 56.439 56.400 0.063 0.000 0.888 367 E CB 0.515 30.183 29.700 -0.054 0.000 1.041 367 E HN 0.418 nan 8.360 nan 0.000 0.414 368 F N 1.812 121.738 119.950 -0.041 0.000 2.725 368 F HA 0.351 4.880 4.527 0.003 0.000 0.309 368 F C -0.319 175.429 175.800 -0.085 0.000 1.132 368 F CA -0.611 57.313 58.000 -0.127 0.000 0.957 368 F CB 1.267 39.884 39.000 -0.639 0.000 1.286 368 F HN 0.335 nan 8.300 nan 0.000 0.440 369 G N 3.400 111.643 108.800 -0.929 0.000 3.213 369 G HA2 0.130 4.092 3.960 0.003 0.000 0.263 369 G HA3 0.130 4.092 3.960 0.003 0.000 0.263 369 G C 0.044 174.728 174.900 -0.360 0.000 0.829 369 G CA 0.005 44.742 45.100 -0.605 0.000 1.983 369 G HN 0.686 nan 8.290 nan 0.000 0.616 370 Y N 1.041 121.442 120.300 0.168 0.000 2.128 370 Y HA -0.149 4.403 4.550 0.003 0.000 0.284 370 Y C 2.655 178.716 175.900 0.269 0.000 1.154 370 Y CA 1.222 59.537 58.100 0.358 0.000 1.149 370 Y CB -0.153 38.452 38.460 0.240 0.000 0.976 370 Y HN 0.382 nan 8.280 nan 0.000 0.505 371 L N -0.642 120.801 121.223 0.367 0.000 2.093 371 L HA -0.215 4.127 4.340 0.003 0.000 0.208 371 L C 2.005 179.037 176.870 0.269 0.000 1.085 371 L CA 1.751 56.766 54.840 0.291 0.000 0.755 371 L CB -0.542 41.671 42.059 0.257 0.000 0.904 371 L HN 0.179 nan 8.230 nan 0.000 0.435 372 D N -0.825 119.718 120.400 0.239 0.000 2.117 372 D HA -0.259 4.382 4.640 0.003 0.000 0.198 372 D C 2.085 178.537 176.300 0.253 0.000 0.982 372 D CA 0.961 55.088 54.000 0.212 0.000 0.828 372 D CB -0.008 40.805 40.800 0.022 0.000 0.967 372 D HN 0.238 nan 8.370 nan 0.000 0.464 373 Y N 0.914 121.239 120.300 0.042 0.000 2.145 373 Y HA -0.142 4.410 4.550 0.003 0.000 0.286 373 Y C 2.097 177.990 175.900 -0.011 0.000 1.145 373 Y CA 1.660 59.666 58.100 -0.156 0.000 1.148 373 Y CB -0.752 37.637 38.460 -0.117 0.000 0.981 373 Y HN 0.034 nan 8.280 nan 0.000 0.507 374 A N 0.148 123.009 122.820 0.067 0.000 1.917 374 A HA -0.313 4.008 4.320 0.003 0.000 0.219 374 A C 2.120 179.723 177.584 0.031 0.000 1.182 374 A CA 2.205 54.233 52.037 -0.014 0.000 0.633 374 A CB -0.856 18.276 19.000 0.221 0.000 0.819 374 A HN 0.677 nan 8.150 nan 0.000 0.448 375 Q N -0.946 118.966 119.800 0.187 0.000 2.084 375 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 375 Q C 2.494 178.569 176.000 0.124 0.000 0.978 375 Q CA 1.653 57.612 55.803 0.260 0.000 0.844 375 Q CB -0.282 28.636 28.738 0.300 0.000 0.898 375 Q HN 0.671 nan 8.270 nan 0.000 0.426 376 S N 0.006 115.751 115.700 0.074 0.000 2.359 376 S HA -0.176 4.296 4.470 0.003 0.000 0.224 376 S C 1.897 176.509 174.600 0.020 0.000 1.035 376 S CA 1.028 59.283 58.200 0.093 0.000 1.018 376 S CB 0.024 63.343 63.200 0.199 0.000 0.876 376 S HN 0.222 nan 8.310 nan 0.000 0.448 377 R N 0.264 120.616 120.500 -0.248 0.000 2.073 377 R HA 0.007 4.348 4.340 0.003 0.000 0.234 377 R C 1.965 178.110 176.300 -0.259 0.000 1.134 377 R CA 1.338 57.263 56.100 -0.292 0.000 0.952 377 R CB -1.526 28.415 30.300 -0.599 0.000 0.850 377 R HN 0.500 nan 8.270 nan 0.000 0.433 378 F N 1.546 121.390 119.950 -0.176 0.000 2.186 378 F HA -0.076 4.452 4.527 0.003 0.000 0.299 378 F C 2.545 178.245 175.800 -0.166 0.000 1.090 378 F CA 0.956 58.782 58.000 -0.290 0.000 1.307 378 F CB -0.612 38.054 39.000 -0.556 0.000 1.019 378 F HN 0.068 nan 8.300 nan 0.000 0.489 379 Q N -0.971 118.840 119.800 0.019 0.000 2.096 379 Q HA -0.218 4.123 4.340 0.003 0.000 0.204 379 Q C 2.183 178.293 176.000 0.182 0.000 0.982 379 Q CA 1.547 57.428 55.803 0.131 0.000 0.850 379 Q CB -0.429 28.378 28.738 0.115 0.000 0.901 379 Q HN 0.305 nan 8.270 nan 0.000 0.422 380 F N -0.105 119.767 119.950 -0.130 0.000 2.206 380 F HA -0.180 4.348 4.527 0.003 0.000 0.298 380 F C 2.039 177.551 175.800 -0.480 0.000 1.090 380 F CA 0.758 58.560 58.000 -0.330 0.000 1.323 380 F CB -0.776 37.965 39.000 -0.431 0.000 1.028 380 F HN 0.108 nan 8.300 nan 0.000 0.492 381 Y N -0.055 119.983 120.300 -0.436 0.000 2.081 381 Y HA -0.338 4.214 4.550 0.003 0.000 0.280 381 Y C 2.219 178.007 175.900 -0.187 0.000 1.163 381 Y CA 2.401 60.328 58.100 -0.288 0.000 1.135 381 Y CB -1.055 37.302 38.460 -0.170 0.000 0.970 381 Y HN -0.036 nan 8.280 nan 0.000 0.498 382 F N 0.677 120.691 119.950 0.106 0.000 2.186 382 F HA -0.190 4.339 4.527 0.003 0.000 0.299 382 F C 2.777 178.550 175.800 -0.045 0.000 1.090 382 F CA 1.842 59.852 58.000 0.017 0.000 1.307 382 F CB -1.072 38.022 39.000 0.156 0.000 1.019 382 F HN 0.190 nan 8.300 nan 0.000 0.489 383 Q N 0.343 120.251 119.800 0.179 0.000 2.030 383 Q HA -0.272 4.070 4.340 0.003 0.000 0.204 383 Q C 2.164 178.176 176.000 0.020 0.000 0.986 383 Q CA 2.046 57.921 55.803 0.121 0.000 0.843 383 Q CB -0.238 28.614 28.738 0.190 0.000 0.904 383 Q HN 0.488 nan 8.270 nan 0.000 0.420 384 Q N -0.010 119.741 119.800 -0.083 0.000 2.167 384 Q HA -0.160 4.181 4.340 0.003 0.000 0.202 384 Q C 2.063 177.947 176.000 -0.193 0.000 0.970 384 Q CA 1.172 56.862 55.803 -0.189 0.000 0.855 384 Q CB -0.053 28.475 28.738 -0.350 0.000 0.911 384 Q HN 0.274 nan 8.270 nan 0.000 0.438 385 K N 0.240 120.480 120.400 -0.267 0.000 2.057 385 K HA -0.134 4.188 4.320 0.003 0.000 0.207 385 K C 2.030 178.582 176.600 -0.081 0.000 1.049 385 K CA 1.320 57.463 56.287 -0.239 0.000 0.931 385 K CB -0.262 32.026 32.500 -0.353 0.000 0.714 385 K HN 0.244 nan 8.250 nan 0.000 0.440 386 G N 0.689 109.479 108.800 -0.018 0.000 2.422 386 G HA2 -0.266 3.696 3.960 0.003 0.000 0.218 386 G HA3 -0.266 3.696 3.960 0.003 0.000 0.218 386 G C 1.265 176.162 174.900 -0.006 0.000 1.146 386 G CA 0.548 45.658 45.100 0.017 0.000 0.769 386 G HN 0.416 nan 8.290 nan 0.000 0.547 387 Q N -0.434 119.352 119.800 -0.023 0.000 2.230 387 Q HA 0.157 4.499 4.340 0.003 0.000 0.202 387 Q C 2.559 178.539 176.000 -0.033 0.000 0.963 387 Q CA 0.382 56.169 55.803 -0.026 0.000 0.866 387 Q CB -0.108 28.610 28.738 -0.034 0.000 0.931 387 Q HN 0.438 nan 8.270 nan 0.000 0.452 388 L N 0.309 121.502 121.223 -0.051 0.000 2.072 388 L HA -0.136 4.206 4.340 0.003 0.000 0.205 388 L C 2.776 179.628 176.870 -0.029 0.000 1.079 388 L CA 1.529 56.342 54.840 -0.047 0.000 0.752 388 L CB -0.890 41.127 42.059 -0.070 0.000 0.906 388 L HN 0.388 nan 8.230 nan 0.000 0.436 389 T N -2.522 112.018 114.554 -0.023 0.000 2.699 389 T HA -0.126 4.226 4.350 0.003 0.000 0.268 389 T C 1.265 175.961 174.700 -0.006 0.000 1.036 389 T CA 1.027 63.121 62.100 -0.010 0.000 1.147 389 T CB -0.554 68.314 68.868 0.000 0.000 0.862 389 T HN 0.248 nan 8.240 nan 0.000 0.446 390 S N 0.000 115.697 115.700 -0.005 0.000 2.498 390 S HA 0.000 4.472 4.470 0.003 0.000 0.327 390 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 390 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 390 S HN 0.000 nan 8.310 nan 0.000 0.517