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 3cvo_1_D DATA FIRST_RESID 8 DATA SEQUENCE QXRPELTXPP AEAEALRXAY EEAEVILEYG SGGSTVVAAE LPGKHVTSVE DATA SEQUENCE SDRAWARXXK AWLAANPPAE GTEVNIVWTD IGPTGDWGHP VSDAKWRSYP DATA SEQUENCE DYPLAVWRTE GFRHPDVVLV DGRFRVGCAL ATAFSITRPV TLLFDDYSQR DATA SEQUENCE RWQHQVEEFL GAPLXIGRLA AFQVEPQPIP PGSLXQLIRT XTSP 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.051 176.000 0.085 0.000 1.003 8 Q CA 0.000 55.844 55.803 0.069 0.000 1.022 8 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 11 P HA 0.006 nan 4.420 nan 0.000 0.267 11 P C -0.868 176.383 177.300 -0.081 0.000 1.205 11 P CA -0.142 62.859 63.100 -0.165 0.000 0.765 11 P CB 0.894 32.441 31.700 -0.256 0.000 0.828 12 E N 2.854 123.069 120.200 0.025 0.000 2.266 12 E HA 0.289 4.639 4.350 -0.000 0.000 0.277 12 E C -0.502 176.125 176.600 0.045 0.000 1.018 12 E CA -1.005 55.410 56.400 0.026 0.000 0.840 12 E CB 1.048 30.771 29.700 0.038 0.000 1.082 12 E HN 0.356 nan 8.360 nan 0.000 0.395 13 L N 3.500 124.742 121.223 0.032 0.000 2.260 13 L HA 0.442 4.782 4.340 -0.000 0.000 0.289 13 L C 0.301 177.197 176.870 0.042 0.000 1.057 13 L CA 0.124 54.987 54.840 0.039 0.000 0.811 13 L CB 0.619 42.690 42.059 0.021 0.000 1.184 13 L HN 1.026 nan 8.230 nan 0.000 0.429 17 P HA -0.168 nan 4.420 nan 0.000 0.215 17 P C 1.157 178.456 177.300 -0.002 0.000 1.153 17 P CA 2.047 65.149 63.100 0.003 0.000 0.853 17 P CB -0.079 31.624 31.700 0.005 0.000 0.788 18 A N 0.022 122.841 122.820 -0.002 0.000 1.902 18 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 18 A C 2.136 179.714 177.584 -0.010 0.000 1.181 18 A CA 1.810 53.844 52.037 -0.005 0.000 0.623 18 A CB -1.172 17.826 19.000 -0.004 0.000 0.818 18 A HN 0.215 nan 8.150 nan 0.000 0.443 19 E N -0.288 119.907 120.200 -0.008 0.000 2.072 19 E HA -0.071 4.279 4.350 -0.000 0.000 0.191 19 E C 2.310 178.893 176.600 -0.028 0.000 0.985 19 E CA 0.883 57.276 56.400 -0.011 0.000 0.801 19 E CB -0.303 29.399 29.700 0.002 0.000 0.750 19 E HN 0.610 nan 8.360 nan 0.000 0.452 20 A N 1.562 124.367 122.820 -0.025 0.000 1.933 20 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 20 A C 2.018 179.571 177.584 -0.052 0.000 1.175 20 A CA 1.195 53.207 52.037 -0.041 0.000 0.628 20 A CB -0.235 18.752 19.000 -0.021 0.000 0.814 20 A HN 0.068 nan 8.150 nan 0.000 0.444 21 E N -0.175 120.006 120.200 -0.032 0.000 2.107 21 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 21 E C 2.385 178.963 176.600 -0.036 0.000 0.982 21 E CA 1.084 57.469 56.400 -0.026 0.000 0.809 21 E CB -0.454 29.239 29.700 -0.012 0.000 0.756 21 E HN 0.562 nan 8.360 nan 0.000 0.459 22 A N 1.368 124.165 122.820 -0.039 0.000 1.902 22 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 22 A C 2.292 179.831 177.584 -0.076 0.000 1.181 22 A CA 1.385 53.398 52.037 -0.041 0.000 0.623 22 A CB -0.688 18.293 19.000 -0.032 0.000 0.818 22 A HN 0.263 nan 8.150 nan 0.000 0.443 23 L N -0.147 121.000 121.223 -0.126 0.000 2.017 23 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 23 L C 1.653 178.320 176.870 -0.338 0.000 1.073 23 L CA 1.611 56.282 54.840 -0.281 0.000 0.745 23 L CB -0.420 41.438 42.059 -0.336 0.000 0.894 23 L HN 0.474 nan 8.230 nan 0.000 0.432 27 Y N 1.809 122.128 120.300 0.030 0.000 2.242 27 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 27 Y C 2.294 178.207 175.900 0.022 0.000 1.137 27 Y CA 1.333 59.449 58.100 0.026 0.000 1.181 27 Y CB -0.461 38.014 38.460 0.024 0.000 0.989 27 Y HN 0.521 nan 8.280 nan 0.000 0.527 28 E N -0.237 120.074 120.200 0.184 0.000 2.110 28 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 28 E C 1.803 178.449 176.600 0.077 0.000 0.988 28 E CA 1.141 57.603 56.400 0.104 0.000 0.804 28 E CB 0.031 29.776 29.700 0.075 0.000 0.745 28 E HN 0.381 nan 8.360 nan 0.000 0.458 29 E N 0.236 120.486 120.200 0.083 0.000 2.285 29 E HA 0.028 4.378 4.350 -0.000 0.000 0.194 29 E C 0.451 177.085 176.600 0.056 0.000 0.997 29 E CA 0.203 56.640 56.400 0.062 0.000 0.845 29 E CB 0.032 29.768 29.700 0.060 0.000 0.782 29 E HN 0.116 nan 8.360 nan 0.000 0.491 30 A N 0.957 123.818 122.820 0.068 0.000 2.316 30 A HA 0.186 4.506 4.320 -0.000 0.000 0.284 30 A C 1.123 178.713 177.584 0.011 0.000 1.115 30 A CA -0.219 51.843 52.037 0.042 0.000 0.812 30 A CB 0.945 19.971 19.000 0.044 0.000 1.064 30 A HN 0.066 nan 8.150 nan 0.000 0.489 31 E N 1.083 121.282 120.200 -0.001 0.000 2.099 31 E HA 0.117 4.466 4.350 -0.000 0.000 0.191 31 E C -0.413 176.171 176.600 -0.027 0.000 0.962 31 E CA 0.552 56.944 56.400 -0.013 0.000 0.826 31 E CB 0.288 29.980 29.700 -0.014 0.000 0.788 31 E HN 0.453 nan 8.360 nan 0.000 0.461 32 V N 2.397 122.289 119.914 -0.037 0.000 2.398 32 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 32 V C -0.265 175.774 176.094 -0.091 0.000 1.026 32 V CA -0.460 61.808 62.300 -0.054 0.000 0.868 32 V CB 1.436 33.200 31.823 -0.098 0.000 0.982 32 V HN 0.153 nan 8.190 nan 0.000 0.443 33 I N 5.797 126.277 120.570 -0.149 0.000 2.436 33 I HA 0.449 4.618 4.170 -0.000 0.000 0.289 33 I C -0.909 175.070 176.117 -0.231 0.000 1.010 33 I CA -0.683 60.477 61.300 -0.233 0.000 1.098 33 I CB 1.918 39.631 38.000 -0.478 0.000 1.266 33 I HN 0.403 nan 8.210 nan 0.000 0.434 34 L N 7.291 128.393 121.223 -0.201 0.000 2.305 34 L HA 0.537 4.877 4.340 -0.000 0.000 0.284 34 L C -0.684 176.065 176.870 -0.201 0.000 1.013 34 L CA 0.079 54.755 54.840 -0.273 0.000 0.819 34 L CB 1.184 43.028 42.059 -0.358 0.000 1.227 34 L HN 0.532 nan 8.230 nan 0.000 0.417 35 E N 4.287 124.343 120.200 -0.240 0.000 2.212 35 E HA 0.348 4.698 4.350 -0.000 0.000 0.268 35 E C -1.680 174.766 176.600 -0.257 0.000 0.902 35 E CA -0.634 55.700 56.400 -0.110 0.000 0.779 35 E CB 1.828 31.534 29.700 0.009 0.000 1.172 35 E HN 0.455 nan 8.360 nan 0.000 0.409 36 Y N 0.720 121.038 120.300 0.029 0.000 2.369 36 Y HA 0.492 5.042 4.550 -0.000 0.000 0.337 36 Y C 0.656 176.634 175.900 0.130 0.000 0.961 36 Y CA -0.234 57.888 58.100 0.037 0.000 1.186 36 Y CB 1.860 40.378 38.460 0.096 0.000 1.139 36 Y HN 0.746 nan 8.280 nan 0.000 0.494 37 G N 1.869 110.842 108.800 0.289 0.000 3.209 37 G HA2 0.100 4.059 3.960 -0.000 0.000 0.686 37 G HA3 0.100 4.059 3.960 -0.000 0.000 0.686 37 G C -0.670 174.373 174.900 0.239 0.000 1.065 37 G CA -0.532 44.743 45.100 0.291 0.000 0.812 37 G HN 0.911 nan 8.290 nan 0.000 0.573 38 S N 1.621 117.503 115.700 0.304 0.000 2.532 38 S HA 1.063 5.532 4.470 -0.000 0.000 0.301 38 S C 0.745 175.613 174.600 0.447 0.000 1.083 38 S CA 0.449 58.820 58.200 0.285 0.000 1.025 38 S CB 2.683 66.007 63.200 0.208 0.000 1.056 38 S HN 2.752 nan 8.310 nan 0.000 0.494 39 G N 1.115 110.092 108.800 0.295 0.000 2.591 39 G HA2 0.374 4.334 3.960 -0.000 0.000 0.104 39 G HA3 0.374 4.334 3.960 -0.000 0.000 0.104 39 G C 0.676 175.648 174.900 0.120 0.000 1.097 39 G CA 0.130 45.438 45.100 0.345 0.000 1.076 39 G HN 1.330 nan 8.290 nan 0.000 0.485 40 G N 0.662 109.525 108.800 0.106 0.000 2.450 40 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 40 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 40 G C 2.200 177.125 174.900 0.042 0.000 1.130 40 G CA 2.940 48.053 45.100 0.022 0.000 0.760 40 G HN 1.692 nan 8.290 nan 0.000 0.557 41 S N 0.188 115.944 115.700 0.093 0.000 2.402 41 S HA -0.116 4.354 4.470 -0.000 0.000 0.229 41 S C 2.215 176.951 174.600 0.226 0.000 1.021 41 S CA 1.947 60.231 58.200 0.139 0.000 0.974 41 S CB -0.731 62.563 63.200 0.157 0.000 0.800 41 S HN 0.286 nan 8.310 nan 0.000 0.484 42 T N 2.177 116.814 114.554 0.139 0.000 2.821 42 T HA 0.032 4.382 4.350 -0.000 0.000 0.267 42 T C 1.881 176.620 174.700 0.066 0.000 1.046 42 T CA 1.222 63.374 62.100 0.087 0.000 1.139 42 T CB -0.513 68.377 68.868 0.036 0.000 0.871 42 T HN 0.304 nan 8.240 nan 0.000 0.454 43 V N 1.278 121.200 119.914 0.014 0.000 2.358 43 V HA -0.123 3.997 4.120 -0.000 0.000 0.246 43 V C 2.689 178.840 176.094 0.094 0.000 1.047 43 V CA 1.070 63.374 62.300 0.006 0.000 1.035 43 V CB -0.710 30.998 31.823 -0.193 0.000 0.658 43 V HN 0.306 nan 8.190 nan 0.000 0.452 44 V N 0.564 120.543 119.914 0.109 0.000 2.287 44 V HA -0.306 3.814 4.120 -0.000 0.000 0.248 44 V C 2.735 178.951 176.094 0.203 0.000 1.053 44 V CA 2.237 64.626 62.300 0.148 0.000 1.027 44 V CB -1.178 30.726 31.823 0.134 0.000 0.646 44 V HN 0.568 nan 8.190 nan 0.000 0.447 45 A N -0.120 122.844 122.820 0.239 0.000 1.902 45 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 45 A C 2.413 180.020 177.584 0.037 0.000 1.181 45 A CA 2.006 54.095 52.037 0.087 0.000 0.623 45 A CB -0.789 18.113 19.000 -0.165 0.000 0.818 45 A HN 0.593 nan 8.150 nan 0.000 0.443 46 A N -0.360 122.498 122.820 0.063 0.000 1.972 46 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 46 A C 1.798 179.427 177.584 0.076 0.000 1.169 46 A CA 1.568 53.645 52.037 0.068 0.000 0.635 46 A CB -0.397 18.686 19.000 0.138 0.000 0.810 46 A HN 0.638 nan 8.150 nan 0.000 0.446 47 E N -0.942 119.317 120.200 0.098 0.000 2.489 47 E HA 0.203 4.553 4.350 -0.000 0.000 0.193 47 E C -0.528 176.112 176.600 0.066 0.000 1.057 47 E CA -0.265 56.189 56.400 0.090 0.000 0.866 47 E CB 0.072 29.839 29.700 0.112 0.000 0.916 47 E HN 0.530 nan 8.360 nan 0.000 0.500 48 L N 2.515 123.773 121.223 0.060 0.000 2.322 48 L HA 0.367 4.707 4.340 -0.000 0.000 0.279 48 L C -2.213 174.672 176.870 0.026 0.000 1.036 48 L CA -2.289 52.580 54.840 0.049 0.000 0.807 48 L CB 1.072 43.170 42.059 0.065 0.000 1.226 48 L HN -0.180 nan 8.230 nan 0.000 0.433 49 P HA 0.172 nan 4.420 nan 0.000 0.281 49 P C 0.437 177.740 177.300 0.006 0.000 1.249 49 P CA 0.007 63.114 63.100 0.010 0.000 0.810 49 P CB 1.413 33.120 31.700 0.011 0.000 1.008 50 G N 0.471 109.271 108.800 -0.000 0.000 2.147 50 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.244 50 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.244 50 G C -0.039 174.859 174.900 -0.003 0.000 1.005 50 G CA -0.114 44.986 45.100 -0.000 0.000 0.713 50 G HN 0.528 nan 8.290 nan 0.000 0.515 51 K N 0.026 120.417 120.400 -0.015 0.000 2.123 51 K HA 0.569 4.889 4.320 -0.000 0.000 0.259 51 K C -0.509 176.079 176.600 -0.019 0.000 0.960 51 K CA -0.977 55.291 56.287 -0.031 0.000 0.872 51 K CB 1.581 34.037 32.500 -0.074 0.000 1.079 51 K HN 0.437 nan 8.250 nan 0.000 0.440 52 H N 0.671 119.672 119.070 -0.115 0.000 2.595 52 H HA 0.431 4.987 4.556 -0.000 0.000 0.313 52 H C -1.236 173.990 175.328 -0.170 0.000 1.023 52 H CA -0.593 55.377 56.048 -0.130 0.000 1.218 52 H CB 0.626 30.308 29.762 -0.134 0.000 1.403 52 H HN 0.162 nan 8.280 nan 0.000 0.477 53 V N 5.301 124.951 119.914 -0.441 0.000 2.495 53 V HA 0.404 4.524 4.120 -0.000 0.000 0.298 53 V C -0.158 175.723 176.094 -0.354 0.000 1.031 53 V CA -0.696 61.408 62.300 -0.326 0.000 0.871 53 V CB 1.793 33.465 31.823 -0.252 0.000 0.988 53 V HN 0.879 nan 8.190 nan 0.000 0.432 54 T N 2.910 117.296 114.554 -0.279 0.000 2.841 54 T HA 0.461 4.811 4.350 -0.000 0.000 0.285 54 T C -0.455 174.103 174.700 -0.237 0.000 0.991 54 T CA -0.446 61.504 62.100 -0.251 0.000 0.966 54 T CB 1.573 70.293 68.868 -0.247 0.000 0.962 54 T HN 0.615 nan 8.240 nan 0.000 0.438 55 S N 2.743 118.334 115.700 -0.181 0.000 2.707 55 S HA 0.513 4.983 4.470 -0.000 0.000 0.312 55 S C -0.255 174.270 174.600 -0.125 0.000 1.116 55 S CA -0.580 57.536 58.200 -0.139 0.000 1.078 55 S CB 0.421 63.588 63.200 -0.054 0.000 0.997 55 S HN 0.504 nan 8.310 nan 0.000 0.477 56 V N 4.659 124.447 119.914 -0.210 0.000 2.508 56 V HA 0.446 4.565 4.120 -0.000 0.000 0.281 56 V C 0.172 176.236 176.094 -0.050 0.000 1.041 56 V CA -0.138 62.025 62.300 -0.229 0.000 1.016 56 V CB 0.999 32.535 31.823 -0.478 0.000 0.984 56 V HN 0.838 nan 8.190 nan 0.000 0.478 57 E N 3.022 123.271 120.200 0.082 0.000 2.263 57 E HA 0.388 4.738 4.350 -0.000 0.000 0.268 57 E C 0.533 177.411 176.600 0.464 0.000 0.884 57 E CA -0.085 56.510 56.400 0.324 0.000 0.766 57 E CB 2.081 31.988 29.700 0.344 0.000 1.196 57 E HN 0.557 nan 8.360 nan 0.000 0.416 58 S N 2.411 118.461 115.700 0.584 0.000 2.478 58 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 58 S C 0.589 175.561 174.600 0.621 0.000 1.008 58 S CA 0.079 58.616 58.200 0.560 0.000 0.928 58 S CB 0.055 63.517 63.200 0.437 0.000 0.781 58 S HN 0.457 nan 8.310 nan 0.000 0.518 59 D N 1.671 122.377 120.400 0.510 0.000 2.396 59 D HA 0.264 4.904 4.640 -0.000 0.000 0.225 59 D C 0.965 177.418 176.300 0.255 0.000 1.121 59 D CA -0.447 53.768 54.000 0.359 0.000 0.853 59 D CB 1.103 42.067 40.800 0.273 0.000 1.043 59 D HN 0.205 nan 8.370 nan 0.000 0.500 60 R N 3.223 123.677 120.500 -0.076 0.000 2.091 60 R HA -0.175 4.165 4.340 -0.000 0.000 0.238 60 R C 1.750 177.890 176.300 -0.267 0.000 1.136 60 R CA 1.821 57.506 56.100 -0.693 0.000 0.959 60 R CB -0.000 29.558 30.300 -1.237 0.000 0.856 60 R HN 0.471 nan 8.270 nan 0.000 0.437 61 A N 0.406 123.167 122.820 -0.098 0.000 1.930 61 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 61 A C 2.012 179.652 177.584 0.093 0.000 1.175 61 A CA 1.088 53.115 52.037 -0.018 0.000 0.627 61 A CB -1.054 17.956 19.000 0.016 0.000 0.815 61 A HN 0.746 nan 8.150 nan 0.000 0.443 62 W N 0.628 121.906 121.300 -0.036 0.000 2.418 62 W HA -0.086 4.574 4.660 -0.000 0.000 0.292 62 W C 2.217 178.747 176.519 0.018 0.000 1.213 62 W CA 1.318 58.664 57.345 0.001 0.000 1.283 62 W CB -0.097 29.381 29.460 0.030 0.000 1.119 62 W HN 0.421 nan 8.180 nan 0.000 0.542 63 A N 1.191 124.048 122.820 0.061 0.000 1.940 63 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 63 A C 1.649 179.167 177.584 -0.110 0.000 1.176 63 A CA 1.153 53.175 52.037 -0.024 0.000 0.631 63 A CB -0.824 18.249 19.000 0.121 0.000 0.814 63 A HN 0.337 nan 8.150 nan 0.000 0.446 68 A N 0.924 123.731 122.820 -0.023 0.000 1.902 68 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 68 A C 1.727 179.312 177.584 0.002 0.000 1.181 68 A CA 1.655 53.682 52.037 -0.017 0.000 0.623 68 A CB -0.771 18.219 19.000 -0.017 0.000 0.818 68 A HN 0.524 nan 8.150 nan 0.000 0.443 69 W N 0.433 121.661 121.300 -0.120 0.000 2.358 69 W HA -0.116 4.543 4.660 -0.000 0.000 0.303 69 W C 1.701 178.171 176.519 -0.082 0.000 1.208 69 W CA 1.829 59.113 57.345 -0.102 0.000 1.274 69 W CB -0.168 29.214 29.460 -0.131 0.000 1.138 69 W HN 0.251 nan 8.180 nan 0.000 0.515 70 L N 0.110 121.407 121.223 0.124 0.000 2.217 70 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 70 L C 2.600 179.396 176.870 -0.122 0.000 1.107 70 L CA 0.972 55.826 54.840 0.022 0.000 0.783 70 L CB -1.002 41.111 42.059 0.089 0.000 0.919 70 L HN 0.056 nan 8.230 nan 0.000 0.442 71 A N -0.066 122.687 122.820 -0.110 0.000 1.929 71 A HA -0.043 4.277 4.320 -0.000 0.000 0.216 71 A C 2.450 179.932 177.584 -0.171 0.000 1.176 71 A CA 1.459 53.427 52.037 -0.115 0.000 0.628 71 A CB -0.452 18.499 19.000 -0.081 0.000 0.816 71 A HN 0.355 nan 8.150 nan 0.000 0.444 72 A N -0.689 121.983 122.820 -0.247 0.000 2.021 72 A HA 0.063 4.383 4.320 -0.000 0.000 0.216 72 A C 0.817 178.162 177.584 -0.399 0.000 1.163 72 A CA 0.601 52.461 52.037 -0.294 0.000 0.676 72 A CB -0.065 18.745 19.000 -0.316 0.000 0.818 72 A HN 0.471 nan 8.150 nan 0.000 0.453 73 N N 0.832 119.193 118.700 -0.565 0.000 2.790 73 N HA 0.269 5.009 4.740 -0.000 0.000 0.256 73 N C -3.193 172.084 175.510 -0.388 0.000 1.409 73 N CA -0.934 51.732 53.050 -0.639 0.000 0.799 73 N CB 1.152 38.798 38.487 -1.401 0.000 1.170 73 N HN 0.106 nan 8.380 nan 0.000 0.507 74 P HA 0.209 nan 4.420 nan 0.000 0.269 74 P C -2.246 175.009 177.300 -0.076 0.000 1.209 74 P CA -0.603 62.421 63.100 -0.127 0.000 0.776 74 P CB 0.070 31.711 31.700 -0.098 0.000 0.876 75 P HA 0.130 nan 4.420 nan 0.000 0.271 75 P C -0.344 176.950 177.300 -0.011 0.000 1.244 75 P CA -0.124 62.974 63.100 -0.004 0.000 0.793 75 P CB 0.246 31.940 31.700 -0.009 0.000 0.984 76 A N 0.750 123.573 122.820 0.005 0.000 2.409 76 A HA 0.141 4.461 4.320 -0.000 0.000 0.246 76 A C 0.416 177.997 177.584 -0.005 0.000 1.099 76 A CA -0.098 51.940 52.037 0.003 0.000 0.789 76 A CB -0.465 18.544 19.000 0.016 0.000 1.053 76 A HN 0.559 nan 8.150 nan 0.000 0.503 77 E N -0.039 120.158 120.200 -0.004 0.000 2.652 77 E HA 0.300 4.650 4.350 -0.000 0.000 0.255 77 E C 1.163 177.760 176.600 -0.006 0.000 0.952 77 E CA 1.642 58.038 56.400 -0.007 0.000 0.947 77 E CB -0.462 29.236 29.700 -0.004 0.000 0.912 77 E HN 1.816 nan 8.360 nan 0.000 0.489 78 G N 3.336 112.131 108.800 -0.008 0.000 2.179 78 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 78 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 78 G C 0.308 175.203 174.900 -0.008 0.000 0.977 78 G CA 0.394 45.491 45.100 -0.006 0.000 0.641 78 G HN 0.689 nan 8.290 nan 0.000 0.533 79 T N 0.585 115.129 114.554 -0.016 0.000 2.795 79 T HA 0.557 4.906 4.350 -0.000 0.000 0.282 79 T C -0.227 174.443 174.700 -0.051 0.000 0.980 79 T CA -0.016 62.065 62.100 -0.032 0.000 1.012 79 T CB 2.109 70.960 68.868 -0.028 0.000 0.936 79 T HN 0.448 nan 8.240 nan 0.000 0.457 80 E N 2.606 122.752 120.200 -0.090 0.000 2.210 80 E HA 0.563 4.912 4.350 -0.000 0.000 0.266 80 E C -1.577 174.891 176.600 -0.221 0.000 0.883 80 E CA -0.772 55.547 56.400 -0.136 0.000 0.761 80 E CB 1.233 30.854 29.700 -0.132 0.000 1.156 80 E HN 0.320 nan 8.360 nan 0.000 0.412 81 V N 4.595 124.409 119.914 -0.167 0.000 2.444 81 V HA 0.383 4.503 4.120 -0.000 0.000 0.294 81 V C -0.648 175.355 176.094 -0.153 0.000 1.022 81 V CA -1.034 61.165 62.300 -0.168 0.000 0.850 81 V CB 1.627 33.400 31.823 -0.084 0.000 0.992 81 V HN 0.653 nan 8.190 nan 0.000 0.426 82 N N 5.002 123.589 118.700 -0.188 0.000 2.479 82 N HA 0.464 5.204 4.740 -0.000 0.000 0.261 82 N C -0.942 174.506 175.510 -0.103 0.000 0.979 82 N CA -0.510 52.459 53.050 -0.135 0.000 0.930 82 N CB 2.239 40.635 38.487 -0.152 0.000 1.172 82 N HN 0.436 nan 8.380 nan 0.000 0.499 83 I N 2.527 123.062 120.570 -0.058 0.000 2.337 83 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 83 I C 0.254 176.377 176.117 0.010 0.000 1.046 83 I CA -0.538 60.747 61.300 -0.025 0.000 1.324 83 I CB 0.738 38.728 38.000 -0.016 0.000 1.409 83 I HN 0.069 nan 8.210 nan 0.000 0.494 84 V N 7.135 127.052 119.914 0.006 0.000 2.257 84 V HA 0.137 4.257 4.120 -0.000 0.000 0.269 84 V C -0.198 175.949 176.094 0.089 0.000 1.040 84 V CA -0.783 61.527 62.300 0.018 0.000 0.813 84 V CB 0.747 32.530 31.823 -0.066 0.000 1.065 84 V HN 0.735 nan 8.190 nan 0.000 0.457 85 W N 5.156 126.461 121.300 0.009 0.000 2.381 85 W HA 0.354 5.014 4.660 -0.000 0.000 0.321 85 W C 0.173 176.726 176.519 0.057 0.000 1.407 85 W CA 0.165 57.542 57.345 0.053 0.000 1.274 85 W CB 0.572 30.070 29.460 0.062 0.000 1.310 85 W HN 0.483 nan 8.180 nan 0.000 0.551 86 T N 6.781 120.996 114.554 -0.566 0.000 2.833 86 T HA 0.025 4.375 4.350 -0.000 0.000 0.297 86 T C -0.984 173.297 174.700 -0.698 0.000 1.015 86 T CA -0.572 61.202 62.100 -0.543 0.000 0.963 86 T CB 0.647 69.391 68.868 -0.206 0.000 0.955 86 T HN 0.290 nan 8.240 nan 0.000 0.449 87 D N 3.447 123.282 120.400 -0.943 0.000 2.338 87 D HA 0.114 4.754 4.640 -0.000 0.000 0.255 87 D C 0.919 177.161 176.300 -0.096 0.000 1.237 87 D CA -0.599 52.990 54.000 -0.684 0.000 0.883 87 D CB 0.368 40.758 40.800 -0.684 0.000 1.087 87 D HN 0.665 nan 8.370 nan 0.000 0.485 88 I N 1.169 121.822 120.570 0.138 0.000 3.856 88 I HA 0.534 4.704 4.170 -0.000 0.000 0.330 88 I C 0.710 177.047 176.117 0.366 0.000 1.546 88 I CA -0.452 61.037 61.300 0.314 0.000 1.132 88 I CB 0.055 38.263 38.000 0.346 0.000 1.157 88 I HN 0.439 nan 8.210 nan 0.000 0.440 89 G N 2.080 111.055 108.800 0.292 0.000 2.710 89 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.668 89 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.668 89 G C -2.956 172.115 174.900 0.285 0.000 1.320 89 G CA -0.936 44.328 45.100 0.274 0.000 0.860 89 G HN 0.240 nan 8.290 nan 0.000 0.538 90 P HA 0.351 nan 4.420 nan 0.000 0.264 90 P C 0.519 177.927 177.300 0.180 0.000 1.183 90 P CA 0.833 64.044 63.100 0.184 0.000 0.763 90 P CB 0.600 32.379 31.700 0.132 0.000 0.807 91 T N -0.290 114.363 114.554 0.164 0.000 2.932 91 T HA 0.779 5.129 4.350 -0.000 0.000 0.289 91 T C 0.373 175.128 174.700 0.092 0.000 1.039 91 T CA -0.625 61.562 62.100 0.146 0.000 1.024 91 T CB 2.201 71.175 68.868 0.176 0.000 1.090 91 T HN 0.366 nan 8.240 nan 0.000 0.496 92 G N 0.232 109.080 108.800 0.080 0.000 3.341 92 G HA2 0.483 4.443 3.960 -0.000 0.000 0.177 92 G HA3 0.483 4.443 3.960 -0.000 0.000 0.177 92 G C -0.901 173.986 174.900 -0.021 0.000 1.236 92 G CA -0.684 44.429 45.100 0.022 0.000 0.888 92 G HN 0.728 nan 8.290 nan 0.000 0.644 93 D N 0.006 120.365 120.400 -0.067 0.000 2.455 93 D HA 0.088 4.728 4.640 -0.000 0.000 0.241 93 D C -0.002 176.287 176.300 -0.019 0.000 1.138 93 D CA 0.484 54.336 54.000 -0.247 0.000 0.877 93 D CB 0.303 40.920 40.800 -0.304 0.000 1.187 93 D HN 0.507 nan 8.370 nan 0.000 0.451 94 W N 1.182 122.464 121.300 -0.030 0.000 3.834 94 W HA -0.229 4.431 4.660 -0.000 0.000 0.320 94 W C 1.428 177.921 176.519 -0.044 0.000 1.201 94 W CA 0.062 57.382 57.345 -0.042 0.000 0.701 94 W CB -1.950 27.524 29.460 0.023 0.000 2.264 94 W HN 0.788 nan 8.180 nan 0.000 1.413 95 G N -1.130 107.742 108.800 0.119 0.000 2.143 95 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.248 95 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.248 95 G C -0.014 174.920 174.900 0.058 0.000 0.991 95 G CA 0.218 45.384 45.100 0.110 0.000 0.689 95 G HN 0.612 nan 8.290 nan 0.000 0.522 96 H N 1.761 120.852 119.070 0.035 0.000 2.803 96 H HA 0.383 4.939 4.556 -0.000 0.000 0.330 96 H C -1.777 173.550 175.328 -0.002 0.000 1.057 96 H CA -0.557 55.470 56.048 -0.035 0.000 1.458 96 H CB 1.025 30.783 29.762 -0.008 0.000 1.470 96 H HN 0.155 nan 8.280 nan 0.000 0.560 97 P HA -0.093 nan 4.420 nan 0.000 0.268 97 P C 0.575 177.971 177.300 0.161 0.000 1.205 97 P CA 0.070 63.269 63.100 0.165 0.000 0.771 97 P CB 1.150 32.973 31.700 0.204 0.000 0.858 98 V N 1.394 121.396 119.914 0.147 0.000 2.453 98 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 98 V C 1.448 177.606 176.094 0.107 0.000 1.048 98 V CA 2.397 64.760 62.300 0.104 0.000 1.049 98 V CB -0.605 31.272 31.823 0.090 0.000 0.672 98 V HN 0.829 nan 8.190 nan 0.000 0.457 99 S N -0.320 115.471 115.700 0.151 0.000 2.794 99 S HA 0.346 4.816 4.470 -0.000 0.000 0.299 99 S C -0.402 174.346 174.600 0.248 0.000 1.179 99 S CA -0.048 58.247 58.200 0.158 0.000 0.838 99 S CB 1.718 64.993 63.200 0.125 0.000 1.206 99 S HN 0.318 nan 8.310 nan 0.000 0.523 100 D N -0.004 120.535 120.400 0.231 0.000 2.460 100 D HA 0.394 5.034 4.640 -0.000 0.000 0.229 100 D C 1.453 177.922 176.300 0.282 0.000 1.170 100 D CA 0.159 54.338 54.000 0.299 0.000 0.827 100 D CB -0.154 40.772 40.800 0.211 0.000 0.973 100 D HN 0.599 nan 8.370 nan 0.000 0.496 101 A N 1.193 124.146 122.820 0.222 0.000 1.892 101 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 101 A C 1.922 179.543 177.584 0.063 0.000 1.188 101 A CA 1.218 53.351 52.037 0.161 0.000 0.631 101 A CB -0.431 18.643 19.000 0.124 0.000 0.822 101 A HN 0.226 nan 8.150 nan 0.000 0.447 102 K N 0.569 120.995 120.400 0.042 0.000 2.811 102 K HA 0.088 4.408 4.320 -0.000 0.000 0.217 102 K C 1.120 177.491 176.600 -0.382 0.000 1.115 102 K CA -0.168 56.056 56.287 -0.104 0.000 1.179 102 K CB -0.119 32.418 32.500 0.061 0.000 0.994 102 K HN 0.827 nan 8.250 nan 0.000 0.464 103 W N -0.093 120.844 121.300 -0.606 0.000 2.364 103 W HA -0.207 4.453 4.660 -0.000 0.000 0.281 103 W C 0.650 176.822 176.519 -0.579 0.000 1.219 103 W CA 0.382 57.046 57.345 -1.135 0.000 1.220 103 W CB -0.514 28.584 29.460 -0.603 0.000 1.127 103 W HN 0.087 nan 8.180 nan 0.000 0.556 104 R N 0.716 120.661 120.500 -0.924 0.000 2.189 104 R HA -0.058 4.282 4.340 -0.000 0.000 0.223 104 R C 2.198 178.316 176.300 -0.303 0.000 1.092 104 R CA 1.510 57.156 56.100 -0.757 0.000 0.989 104 R CB -0.218 29.532 30.300 -0.917 0.000 0.876 104 R HN 0.061 nan 8.270 nan 0.000 0.457 105 S N -0.439 115.128 115.700 -0.223 0.000 2.548 105 S HA 0.040 4.510 4.470 -0.000 0.000 0.215 105 S C 0.865 175.524 174.600 0.098 0.000 0.976 105 S CA -0.029 58.141 58.200 -0.049 0.000 0.908 105 S CB 0.025 63.213 63.200 -0.020 0.000 0.781 105 S HN 0.266 nan 8.310 nan 0.000 0.519 106 Y N 1.822 122.111 120.300 -0.017 0.000 2.165 106 Y HA -0.024 4.526 4.550 -0.000 0.000 0.286 106 Y C -0.733 174.963 175.900 -0.341 0.000 1.155 106 Y CA 0.130 58.147 58.100 -0.137 0.000 1.164 106 Y CB -2.272 36.232 38.460 0.073 0.000 0.978 106 Y HN 0.265 nan 8.280 nan 0.000 0.513 107 P HA -0.067 nan 4.420 nan 0.000 0.225 107 P C 0.989 178.264 177.300 -0.042 0.000 1.148 107 P CA 1.483 64.552 63.100 -0.052 0.000 0.779 107 P CB 0.053 31.760 31.700 0.012 0.000 0.780 108 D N -1.907 118.477 120.400 -0.027 0.000 2.178 108 D HA -0.186 4.454 4.640 -0.000 0.000 0.201 108 D C 1.721 178.033 176.300 0.020 0.000 0.980 108 D CA 1.083 55.078 54.000 -0.008 0.000 0.842 108 D CB -0.785 39.998 40.800 -0.029 0.000 0.948 108 D HN 0.220 nan 8.370 nan 0.000 0.472 109 Y N 1.851 122.057 120.300 -0.157 0.000 2.089 109 Y HA -0.122 4.427 4.550 -0.000 0.000 0.282 109 Y C -0.795 175.147 175.900 0.070 0.000 1.139 109 Y CA 1.772 59.820 58.100 -0.088 0.000 1.123 109 Y CB -1.021 37.304 38.460 -0.225 0.000 0.980 109 Y HN 0.044 nan 8.280 nan 0.000 0.493 110 P HA -0.107 nan 4.420 nan 0.000 0.219 110 P C 1.394 178.895 177.300 0.336 0.000 1.150 110 P CA 1.718 64.935 63.100 0.195 0.000 0.814 110 P CB 0.093 31.817 31.700 0.038 0.000 0.787 111 L N -1.306 120.044 121.223 0.211 0.000 2.357 111 L HA 0.222 4.562 4.340 -0.000 0.000 0.211 111 L C 2.615 179.628 176.870 0.237 0.000 1.075 111 L CA 0.725 55.709 54.840 0.240 0.000 0.830 111 L CB -0.813 41.305 42.059 0.098 0.000 0.996 111 L HN -0.156 nan 8.230 nan 0.000 0.467 112 A N -0.277 122.613 122.820 0.118 0.000 1.933 112 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 112 A C 2.333 179.933 177.584 0.027 0.000 1.175 112 A CA 1.724 53.788 52.037 0.044 0.000 0.628 112 A CB -0.793 18.198 19.000 -0.015 0.000 0.814 112 A HN 0.188 nan 8.150 nan 0.000 0.444 113 V N -1.510 118.400 119.914 -0.007 0.000 2.720 113 V HA -0.206 3.914 4.120 -0.000 0.000 0.256 113 V C 1.865 177.867 176.094 -0.153 0.000 1.082 113 V CA 1.670 63.885 62.300 -0.142 0.000 1.101 113 V CB -0.703 30.925 31.823 -0.326 0.000 0.693 113 V HN 0.760 nan 8.190 nan 0.000 0.479 114 W N -0.177 121.128 121.300 0.008 0.000 2.800 114 W HA 0.098 4.758 4.660 -0.000 0.000 0.249 114 W C 1.989 178.285 176.519 -0.371 0.000 1.294 114 W CA 0.107 57.377 57.345 -0.125 0.000 1.402 114 W CB 0.078 29.468 29.460 -0.117 0.000 1.126 114 W HN 0.102 nan 8.180 nan 0.000 0.652 115 R N -0.732 119.747 120.500 -0.034 0.000 2.508 115 R HA 0.147 4.487 4.340 -0.000 0.000 0.300 115 R C 0.563 176.845 176.300 -0.029 0.000 0.970 115 R CA 0.040 56.095 56.100 -0.076 0.000 1.102 115 R CB -0.828 29.455 30.300 -0.029 0.000 1.246 115 R HN -0.121 nan 8.270 nan 0.000 0.539 116 T N 1.576 116.140 114.554 0.017 0.000 2.932 116 T HA 0.161 4.511 4.350 -0.000 0.000 0.312 116 T C 0.078 174.819 174.700 0.069 0.000 1.071 116 T CA 0.206 62.330 62.100 0.040 0.000 1.128 116 T CB 0.504 69.391 68.868 0.032 0.000 0.984 116 T HN 0.450 nan 8.240 nan 0.000 0.549 117 E N 2.000 122.224 120.200 0.040 0.000 2.376 117 E HA 0.423 4.772 4.350 -0.000 0.000 0.266 117 E C 1.266 177.898 176.600 0.054 0.000 1.009 117 E CA -0.116 56.310 56.400 0.043 0.000 0.902 117 E CB -0.544 29.170 29.700 0.023 0.000 0.972 117 E HN 1.757 nan 8.360 nan 0.000 0.439 118 G N 1.534 110.370 108.800 0.061 0.000 2.137 118 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.237 118 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.237 118 G C 0.141 175.058 174.900 0.029 0.000 1.002 118 G CA -0.020 45.102 45.100 0.037 0.000 0.702 118 G HN 1.291 nan 8.290 nan 0.000 0.515 119 F N 1.873 121.784 119.950 -0.065 0.000 2.612 119 F HA 0.445 4.972 4.527 -0.000 0.000 0.389 119 F C 0.965 176.694 175.800 -0.117 0.000 1.055 119 F CA 0.306 58.249 58.000 -0.095 0.000 1.232 119 F CB 0.415 39.377 39.000 -0.063 0.000 1.044 119 F HN 0.210 nan 8.300 nan 0.000 0.560 120 R N 4.776 124.705 120.500 -0.951 0.000 2.513 120 R HA 0.138 4.478 4.340 -0.000 0.000 0.301 120 R C -0.857 174.756 176.300 -1.145 0.000 0.968 120 R CA -1.085 54.511 56.100 -0.840 0.000 0.872 120 R CB 1.212 31.095 30.300 -0.695 0.000 1.177 120 R HN 0.619 nan 8.270 nan 0.000 0.444 121 H N 4.826 123.445 119.070 -0.752 0.000 3.046 121 H HA 0.084 4.640 4.556 -0.000 0.000 0.303 121 H C -2.168 172.997 175.328 -0.271 0.000 1.002 121 H CA -1.303 54.517 56.048 -0.379 0.000 1.460 121 H CB 0.733 30.520 29.762 0.041 0.000 1.493 121 H HN 0.258 nan 8.280 nan 0.000 0.559 122 P HA 0.014 nan 4.420 nan 0.000 0.272 122 P C 0.341 177.766 177.300 0.208 0.000 1.223 122 P CA -0.157 62.931 63.100 -0.019 0.000 0.784 122 P CB 1.017 32.669 31.700 -0.080 0.000 0.923 123 D N -0.092 120.368 120.400 0.100 0.000 2.262 123 D HA 0.052 4.692 4.640 -0.000 0.000 0.212 123 D C 0.248 176.624 176.300 0.126 0.000 0.964 123 D CA 1.102 55.169 54.000 0.112 0.000 0.875 123 D CB 0.381 41.217 40.800 0.059 0.000 0.996 123 D HN 0.095 nan 8.370 nan 0.000 0.497 124 V N 1.366 121.341 119.914 0.102 0.000 2.709 124 V HA 0.359 4.479 4.120 -0.000 0.000 0.308 124 V C -0.290 175.882 176.094 0.131 0.000 1.062 124 V CA -0.837 61.549 62.300 0.142 0.000 0.901 124 V CB 2.889 34.826 31.823 0.190 0.000 1.003 124 V HN -0.246 nan 8.190 nan 0.000 0.425 125 V N 5.155 125.181 119.914 0.186 0.000 2.487 125 V HA 0.498 4.617 4.120 -0.000 0.000 0.298 125 V C -0.591 175.644 176.094 0.235 0.000 1.028 125 V CA -0.595 61.825 62.300 0.200 0.000 0.860 125 V CB 1.718 33.712 31.823 0.285 0.000 0.991 125 V HN 0.676 nan 8.190 nan 0.000 0.427 126 L N 6.558 127.922 121.223 0.235 0.000 2.265 126 L HA 0.618 4.957 4.340 -0.000 0.000 0.289 126 L C -0.388 176.628 176.870 0.243 0.000 1.033 126 L CA 0.113 55.095 54.840 0.236 0.000 0.814 126 L CB 1.571 43.791 42.059 0.268 0.000 1.203 126 L HN 0.453 nan 8.230 nan 0.000 0.423 127 V N 5.267 125.259 119.914 0.129 0.000 2.318 127 V HA 0.365 4.485 4.120 -0.000 0.000 0.271 127 V C -0.246 175.810 176.094 -0.064 0.000 1.030 127 V CA -0.122 62.158 62.300 -0.032 0.000 0.844 127 V CB 0.915 32.471 31.823 -0.444 0.000 1.015 127 V HN 0.844 nan 8.190 nan 0.000 0.460 128 D N 3.056 123.497 120.400 0.067 0.000 2.881 128 D HA 0.338 4.977 4.640 -0.000 0.000 0.325 128 D C 0.518 176.891 176.300 0.121 0.000 1.621 128 D CA 0.605 54.653 54.000 0.079 0.000 0.785 128 D CB 0.558 41.427 40.800 0.114 0.000 1.233 128 D HN 0.556 nan 8.370 nan 0.000 0.447 129 G N -0.634 108.251 108.800 0.142 0.000 3.377 129 G HA2 0.426 4.386 3.960 -0.000 0.000 0.182 129 G HA3 0.426 4.386 3.960 -0.000 0.000 0.182 129 G C -0.224 174.690 174.900 0.023 0.000 1.166 129 G CA -0.469 44.749 45.100 0.197 0.000 0.771 129 G HN -0.024 nan 8.290 nan 0.000 0.701 130 R N -0.838 119.632 120.500 -0.049 0.000 2.797 130 R HA 0.496 4.835 4.340 -0.000 0.000 0.251 130 R C -0.433 175.718 176.300 -0.248 0.000 1.107 130 R CA -1.031 54.798 56.100 -0.451 0.000 1.084 130 R CB 0.043 29.813 30.300 -0.885 0.000 1.205 130 R HN 0.492 nan 8.270 nan 0.000 0.515 131 F N 0.241 120.009 119.950 -0.304 0.000 3.004 131 F HA -0.287 4.239 4.527 -0.000 0.000 0.264 131 F C 1.448 177.212 175.800 -0.060 0.000 0.979 131 F CA 0.423 58.349 58.000 -0.123 0.000 0.896 131 F CB -1.302 37.619 39.000 -0.132 0.000 0.813 131 F HN 0.491 nan 8.300 nan 0.000 0.804 132 R N -0.246 120.286 120.500 0.055 0.000 2.083 132 R HA -0.122 4.217 4.340 -0.000 0.000 0.237 132 R C 1.940 178.210 176.300 -0.051 0.000 1.137 132 R CA 1.754 57.797 56.100 -0.094 0.000 0.951 132 R CB -0.423 29.788 30.300 -0.148 0.000 0.851 132 R HN 0.408 nan 8.270 nan 0.000 0.434 133 V N 0.379 120.397 119.914 0.172 0.000 2.407 133 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 133 V C 2.405 178.502 176.094 0.005 0.000 1.055 133 V CA 2.053 64.408 62.300 0.092 0.000 1.049 133 V CB -0.893 30.794 31.823 -0.227 0.000 0.662 133 V HN 0.566 nan 8.190 nan 0.000 0.455 134 G N -1.055 107.789 108.800 0.074 0.000 2.418 134 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.217 134 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.217 134 G C 1.728 176.597 174.900 -0.051 0.000 1.158 134 G CA 1.370 46.505 45.100 0.059 0.000 0.771 134 G HN 0.542 nan 8.290 nan 0.000 0.545 135 C N 0.867 120.077 119.300 -0.150 0.000 2.446 135 C HA 0.205 4.665 4.460 -0.000 0.000 0.277 135 C C 3.537 178.380 174.990 -0.246 0.000 1.275 135 C CA 0.720 59.484 59.018 -0.423 0.000 1.727 135 C CB -0.959 26.207 27.740 -0.956 0.000 2.010 135 C HN 0.574 nan 8.230 nan 0.000 0.486 136 A N 0.472 123.179 122.820 -0.189 0.000 1.902 136 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 136 A C 2.119 179.573 177.584 -0.216 0.000 1.181 136 A CA 1.546 53.500 52.037 -0.138 0.000 0.623 136 A CB -0.596 18.387 19.000 -0.027 0.000 0.818 136 A HN 0.622 nan 8.150 nan 0.000 0.443 137 L N -1.067 120.021 121.223 -0.225 0.000 2.109 137 L HA -0.105 4.234 4.340 -0.000 0.000 0.207 137 L C 3.080 179.728 176.870 -0.370 0.000 1.086 137 L CA 0.804 55.413 54.840 -0.386 0.000 0.760 137 L CB -0.582 41.344 42.059 -0.223 0.000 0.910 137 L HN 0.435 nan 8.230 nan 0.000 0.437 138 A N -0.060 122.646 122.820 -0.190 0.000 1.908 138 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 138 A C 2.364 179.650 177.584 -0.497 0.000 1.181 138 A CA 2.449 54.360 52.037 -0.211 0.000 0.627 138 A CB -0.871 18.089 19.000 -0.067 0.000 0.818 138 A HN 0.379 nan 8.150 nan 0.000 0.445 139 T N 0.170 114.512 114.554 -0.353 0.000 2.737 139 T HA 0.026 4.376 4.350 -0.000 0.000 0.265 139 T C 2.266 176.681 174.700 -0.475 0.000 1.038 139 T CA 1.527 63.378 62.100 -0.415 0.000 1.144 139 T CB -0.498 68.420 68.868 0.084 0.000 0.866 139 T HN 0.608 nan 8.240 nan 0.000 0.434 140 A N 0.948 123.493 122.820 -0.458 0.000 1.940 140 A HA -0.037 4.282 4.320 -0.000 0.000 0.219 140 A C 1.760 179.047 177.584 -0.494 0.000 1.176 140 A CA 1.464 53.196 52.037 -0.508 0.000 0.631 140 A CB -0.811 17.758 19.000 -0.717 0.000 0.814 140 A HN 0.501 nan 8.150 nan 0.000 0.446 141 F N -0.637 119.123 119.950 -0.317 0.000 2.754 141 F HA 0.158 4.685 4.527 -0.000 0.000 0.297 141 F C 2.338 177.943 175.800 -0.324 0.000 1.122 141 F CA 0.703 58.529 58.000 -0.291 0.000 1.400 141 F CB -0.056 38.764 39.000 -0.300 0.000 1.117 141 F HN 0.099 nan 8.300 nan 0.000 0.587 142 S N 0.146 115.614 115.700 -0.387 0.000 2.475 142 S HA 0.199 4.669 4.470 -0.000 0.000 0.224 142 S C 0.960 175.344 174.600 -0.361 0.000 1.042 142 S CA -0.294 57.586 58.200 -0.534 0.000 0.935 142 S CB -0.217 62.274 63.200 -1.183 0.000 0.801 142 S HN 0.282 nan 8.310 nan 0.000 0.509 143 I N 1.536 121.902 120.570 -0.340 0.000 2.892 143 I HA 0.143 4.313 4.170 -0.000 0.000 0.287 143 I C 1.089 177.348 176.117 0.237 0.000 1.205 143 I CA 0.324 61.677 61.300 0.088 0.000 1.409 143 I CB 0.586 38.701 38.000 0.192 0.000 1.367 143 I HN 0.090 nan 8.210 nan 0.000 0.597 144 T N 1.039 115.898 114.554 0.508 0.000 3.004 144 T HA 0.283 4.633 4.350 -0.000 0.000 0.266 144 T C 0.432 175.205 174.700 0.122 0.000 0.986 144 T CA -0.534 61.714 62.100 0.247 0.000 0.902 144 T CB -0.005 68.999 68.868 0.226 0.000 1.118 144 T HN 0.916 nan 8.240 nan 0.000 0.522 145 R N -0.070 120.479 120.500 0.082 0.000 2.817 145 R HA 0.752 5.092 4.340 -0.000 0.000 0.268 145 R C -3.542 172.794 176.300 0.059 0.000 1.027 145 R CA -2.269 53.806 56.100 -0.041 0.000 0.928 145 R CB 0.103 30.278 30.300 -0.208 0.000 1.228 145 R HN -0.157 nan 8.270 nan 0.000 0.469 146 P HA 0.087 nan 4.420 nan 0.000 0.271 146 P C -0.732 176.648 177.300 0.134 0.000 1.218 146 P CA -0.479 62.677 63.100 0.092 0.000 0.780 146 P CB 1.026 32.762 31.700 0.060 0.000 0.901 147 V N -0.958 119.054 119.914 0.163 0.000 3.102 147 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 147 V C -0.553 175.633 176.094 0.153 0.000 1.135 147 V CA -0.695 61.715 62.300 0.182 0.000 1.022 147 V CB 1.867 33.845 31.823 0.258 0.000 1.056 147 V HN 0.346 nan 8.190 nan 0.000 0.436 148 T N 3.725 118.371 114.554 0.153 0.000 2.771 148 T HA 0.613 4.963 4.350 -0.000 0.000 0.291 148 T C -0.468 174.346 174.700 0.189 0.000 0.954 148 T CA 0.046 62.240 62.100 0.157 0.000 1.045 148 T CB 0.827 69.775 68.868 0.133 0.000 0.917 148 T HN 0.799 nan 8.240 nan 0.000 0.484 149 L N 4.802 126.158 121.223 0.221 0.000 2.341 149 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 149 L C -1.291 175.763 176.870 0.307 0.000 1.005 149 L CA -0.861 54.129 54.840 0.250 0.000 0.818 149 L CB 0.840 43.020 42.059 0.202 0.000 1.259 149 L HN 0.552 nan 8.230 nan 0.000 0.418 150 L N 5.098 126.475 121.223 0.258 0.000 2.296 150 L HA 0.431 4.771 4.340 -0.000 0.000 0.286 150 L C -1.171 175.871 176.870 0.288 0.000 1.023 150 L CA -0.385 54.596 54.840 0.236 0.000 0.812 150 L CB 1.593 43.742 42.059 0.151 0.000 1.223 150 L HN 0.505 nan 8.230 nan 0.000 0.421 151 F N 2.746 122.792 119.950 0.161 0.000 2.434 151 F HA 0.272 4.799 4.527 -0.000 0.000 0.355 151 F C 0.246 176.140 175.800 0.157 0.000 1.115 151 F CA -1.331 56.775 58.000 0.175 0.000 1.010 151 F CB 1.091 40.224 39.000 0.221 0.000 1.234 151 F HN 0.465 nan 8.300 nan 0.000 0.439 152 D N 3.720 124.347 120.400 0.378 0.000 2.455 152 D HA 0.082 4.722 4.640 -0.000 0.000 0.241 152 D C 0.093 176.612 176.300 0.364 0.000 1.138 152 D CA 0.793 54.957 54.000 0.274 0.000 0.877 152 D CB 0.555 41.436 40.800 0.135 0.000 1.187 152 D HN 0.617 nan 8.370 nan 0.000 0.451 153 D N 1.944 122.485 120.400 0.235 0.000 2.697 153 D HA -0.297 4.342 4.640 -0.000 0.000 0.238 153 D C -1.515 174.922 176.300 0.230 0.000 1.152 153 D CA 0.496 54.601 54.000 0.175 0.000 0.666 153 D CB -1.380 39.476 40.800 0.093 0.000 1.037 153 D HN 0.394 nan 8.370 nan 0.000 0.423 154 Y N 0.946 121.293 120.300 0.079 0.000 2.336 154 Y HA 0.425 4.974 4.550 -0.000 0.000 0.335 154 Y C 0.211 176.062 175.900 -0.083 0.000 1.046 154 Y CA -0.263 57.785 58.100 -0.086 0.000 1.198 154 Y CB 0.778 39.131 38.460 -0.178 0.000 1.182 154 Y HN 0.120 nan 8.280 nan 0.000 0.502 155 S N 3.707 119.030 115.700 -0.628 0.000 2.482 155 S HA 0.188 4.658 4.470 -0.000 0.000 0.303 155 S C -0.284 173.814 174.600 -0.836 0.000 1.091 155 S CA -0.868 57.013 58.200 -0.532 0.000 1.057 155 S CB 1.852 64.904 63.200 -0.246 0.000 1.031 155 S HN 0.587 nan 8.310 nan 0.000 0.485 156 Q N 2.248 121.727 119.800 -0.535 0.000 2.294 156 Q HA 0.064 4.404 4.340 -0.000 0.000 0.207 156 Q C 0.961 176.841 176.000 -0.199 0.000 0.887 156 Q CA -0.009 55.600 55.803 -0.323 0.000 0.987 156 Q CB -1.297 27.364 28.738 -0.127 0.000 1.101 156 Q HN 0.756 nan 8.270 nan 0.000 0.447 157 R N -0.937 119.430 120.500 -0.221 0.000 2.756 157 R HA 0.228 4.567 4.340 -0.000 0.000 0.264 157 R C 1.574 177.843 176.300 -0.052 0.000 1.026 157 R CA 0.637 56.679 56.100 -0.097 0.000 1.121 157 R CB 0.313 30.579 30.300 -0.055 0.000 0.999 157 R HN 0.213 nan 8.270 nan 0.000 0.449 158 R N 3.265 123.776 120.500 0.019 0.000 2.096 158 R HA -0.190 4.150 4.340 -0.000 0.000 0.240 158 R C 1.946 178.309 176.300 0.104 0.000 1.139 158 R CA 2.171 58.304 56.100 0.055 0.000 0.952 158 R CB -2.063 28.285 30.300 0.081 0.000 0.854 158 R HN 0.972 nan 8.270 nan 0.000 0.436 159 W N 1.062 122.345 121.300 -0.029 0.000 2.378 159 W HA -0.221 4.439 4.660 -0.000 0.000 0.313 159 W C 2.013 178.543 176.519 0.018 0.000 1.197 159 W CA 1.780 59.128 57.345 0.005 0.000 1.304 159 W CB -0.075 29.390 29.460 0.008 0.000 1.148 159 W HN 0.482 nan 8.180 nan 0.000 0.494 160 Q N -0.782 119.006 119.800 -0.019 0.000 2.119 160 Q HA -0.222 4.118 4.340 -0.000 0.000 0.201 160 Q C 2.359 178.263 176.000 -0.161 0.000 0.972 160 Q CA 1.921 57.623 55.803 -0.167 0.000 0.847 160 Q CB -1.038 27.564 28.738 -0.228 0.000 0.903 160 Q HN 0.709 nan 8.270 nan 0.000 0.433 161 H N 1.593 120.574 119.070 -0.148 0.000 2.545 161 H HA -0.051 4.505 4.556 -0.000 0.000 0.282 161 H C 1.822 177.149 175.328 -0.003 0.000 1.020 161 H CA 1.278 57.300 56.048 -0.044 0.000 1.243 161 H CB -0.708 29.021 29.762 -0.055 0.000 1.377 161 H HN 0.497 nan 8.280 nan 0.000 0.581 162 Q N 1.017 120.775 119.800 -0.070 0.000 2.437 162 Q HA -0.037 4.303 4.340 -0.000 0.000 0.210 162 Q C 2.115 178.104 176.000 -0.019 0.000 0.972 162 Q CA 1.629 57.393 55.803 -0.065 0.000 0.903 162 Q CB -0.663 27.996 28.738 -0.131 0.000 0.967 162 Q HN 0.739 nan 8.270 nan 0.000 0.486 163 V N -1.801 118.105 119.914 -0.014 0.000 2.719 163 V HA -0.107 4.013 4.120 -0.000 0.000 0.252 163 V C 1.641 177.712 176.094 -0.038 0.000 1.065 163 V CA 1.396 63.684 62.300 -0.020 0.000 1.086 163 V CB -0.402 31.357 31.823 -0.106 0.000 0.700 163 V HN 0.232 nan 8.190 nan 0.000 0.467 164 E N 0.754 120.965 120.200 0.018 0.000 2.268 164 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 164 E C 2.093 178.646 176.600 -0.078 0.000 0.995 164 E CA 1.132 57.562 56.400 0.050 0.000 0.836 164 E CB -0.089 29.687 29.700 0.126 0.000 0.763 164 E HN 0.864 nan 8.360 nan 0.000 0.491 165 E N 0.164 120.236 120.200 -0.213 0.000 2.118 165 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 165 E C 1.073 177.309 176.600 -0.608 0.000 0.992 165 E CA 1.144 57.255 56.400 -0.482 0.000 0.804 165 E CB 0.067 29.302 29.700 -0.775 0.000 0.741 165 E HN 0.226 nan 8.360 nan 0.000 0.458 166 F N -1.083 118.820 119.950 -0.077 0.000 2.694 166 F HA 0.181 4.707 4.527 -0.000 0.000 0.292 166 F C 1.463 177.160 175.800 -0.171 0.000 1.121 166 F CA -0.114 57.804 58.000 -0.137 0.000 1.352 166 F CB 0.331 39.169 39.000 -0.269 0.000 1.107 166 F HN -0.006 nan 8.300 nan 0.000 0.597 167 L N -0.534 120.665 121.223 -0.041 0.000 2.590 167 L HA 0.450 4.790 4.340 -0.000 0.000 0.227 167 L C 1.246 178.175 176.870 0.098 0.000 1.099 167 L CA 0.486 55.257 54.840 -0.115 0.000 0.872 167 L CB -0.609 41.095 42.059 -0.592 0.000 1.088 167 L HN 0.197 nan 8.230 nan 0.000 0.479 168 G N -0.241 108.616 108.800 0.095 0.000 2.750 168 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.228 168 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.228 168 G C -0.023 175.014 174.900 0.229 0.000 1.367 168 G CA -0.494 44.684 45.100 0.131 0.000 0.871 168 G HN 0.559 nan 8.290 nan 0.000 0.560 169 A N 1.392 124.274 122.820 0.104 0.000 2.363 169 A HA 0.748 5.068 4.320 -0.000 0.000 0.270 169 A C -1.261 176.233 177.584 -0.151 0.000 1.121 169 A CA -0.273 51.772 52.037 0.014 0.000 0.800 169 A CB 0.404 19.396 19.000 -0.014 0.000 1.052 169 A HN 0.852 nan 8.150 nan 0.000 0.493 170 P HA 0.416 nan 4.420 nan 0.000 0.290 170 P C -0.197 176.864 177.300 -0.398 0.000 1.275 170 P CA -0.512 62.111 63.100 -0.795 0.000 0.841 170 P CB 1.293 32.084 31.700 -1.515 0.000 1.042 174 G N 5.081 113.879 108.800 -0.004 0.000 2.629 174 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.313 174 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.313 174 G C 0.783 175.692 174.900 0.015 0.000 1.217 174 G CA 0.684 45.786 45.100 0.004 0.000 0.994 174 G HN 0.605 nan 8.290 nan 0.000 0.549 175 R N -0.409 120.109 120.500 0.029 0.000 2.427 175 R HA 0.358 4.698 4.340 -0.000 0.000 0.262 175 R C 0.405 176.763 176.300 0.095 0.000 0.943 175 R CA -0.338 55.797 56.100 0.058 0.000 1.081 175 R CB 0.135 30.466 30.300 0.051 0.000 1.166 175 R HN 0.312 nan 8.270 nan 0.000 0.534 176 L N 1.272 122.533 121.223 0.062 0.000 2.265 176 L HA 0.386 4.725 4.340 -0.000 0.000 0.288 176 L C -0.433 176.446 176.870 0.015 0.000 1.058 176 L CA -0.352 54.531 54.840 0.071 0.000 0.809 176 L CB 1.036 43.118 42.059 0.038 0.000 1.179 176 L HN -0.023 nan 8.230 nan 0.000 0.429 177 A N 4.846 127.666 122.820 0.001 0.000 2.290 177 A HA 0.836 5.156 4.320 -0.000 0.000 0.310 177 A C -0.363 177.100 177.584 -0.201 0.000 1.202 177 A CA -0.103 51.778 52.037 -0.259 0.000 0.837 177 A CB 0.740 19.350 19.000 -0.650 0.000 1.139 177 A HN 1.011 nan 8.150 nan 0.000 0.509 178 A N 2.525 125.166 122.820 -0.299 0.000 2.285 178 A HA 0.724 5.043 4.320 -0.000 0.000 0.310 178 A C -0.916 176.523 177.584 -0.240 0.000 1.266 178 A CA -0.358 51.599 52.037 -0.133 0.000 0.832 178 A CB 0.050 19.016 19.000 -0.056 0.000 1.163 178 A HN 0.624 nan 8.150 nan 0.000 0.499 179 F N 0.516 120.449 119.950 -0.027 0.000 2.425 179 F HA 0.481 5.008 4.527 -0.000 0.000 0.331 179 F C 0.781 176.586 175.800 0.009 0.000 1.085 179 F CA -0.193 57.791 58.000 -0.028 0.000 1.028 179 F CB 1.880 40.858 39.000 -0.035 0.000 1.177 179 F HN 0.510 nan 8.300 nan 0.000 0.487 180 Q N 2.150 122.069 119.800 0.199 0.000 2.368 180 Q HA 0.538 4.878 4.340 -0.000 0.000 0.263 180 Q C -1.271 174.806 176.000 0.129 0.000 1.009 180 Q CA -0.718 55.168 55.803 0.138 0.000 0.818 180 Q CB 2.266 31.056 28.738 0.085 0.000 1.239 180 Q HN 0.397 nan 8.270 nan 0.000 0.464 181 V N 2.600 122.582 119.914 0.113 0.000 2.483 181 V HA 0.340 4.459 4.120 -0.000 0.000 0.295 181 V C 0.037 176.169 176.094 0.064 0.000 1.035 181 V CA -0.811 61.530 62.300 0.069 0.000 0.896 181 V CB 1.703 33.543 31.823 0.029 0.000 0.986 181 V HN 0.659 nan 8.190 nan 0.000 0.447 182 E N 4.181 124.409 120.200 0.046 0.000 2.202 182 E HA 0.458 4.808 4.350 -0.000 0.000 0.272 182 E C -2.671 173.953 176.600 0.041 0.000 0.951 182 E CA -2.100 54.330 56.400 0.050 0.000 0.813 182 E CB 1.882 31.610 29.700 0.047 0.000 1.151 182 E HN 0.387 nan 8.360 nan 0.000 0.398 183 P HA 0.000 nan 4.420 nan 0.000 0.269 183 P C -0.719 176.619 177.300 0.064 0.000 1.215 183 P CA 0.293 63.425 63.100 0.054 0.000 0.780 183 P CB 0.446 32.187 31.700 0.068 0.000 0.898 184 Q N 1.009 120.860 119.800 0.086 0.000 2.647 184 Q HA 0.519 4.859 4.340 -0.000 0.000 0.283 184 Q C -3.120 172.988 176.000 0.180 0.000 0.943 184 Q CA -1.922 53.961 55.803 0.132 0.000 0.813 184 Q CB 0.834 29.675 28.738 0.172 0.000 1.477 184 Q HN 0.129 nan 8.270 nan 0.000 0.393 185 P HA 0.310 nan 4.420 nan 0.000 0.274 185 P C -0.581 176.721 177.300 0.004 0.000 1.237 185 P CA -0.275 62.860 63.100 0.059 0.000 0.793 185 P CB 0.674 32.392 31.700 0.029 0.000 0.977 186 I N 2.960 123.382 120.570 -0.248 0.000 2.337 186 I HA 0.172 4.342 4.170 -0.000 0.000 0.291 186 I C -1.896 174.025 176.117 -0.325 0.000 1.046 186 I CA -1.954 58.955 61.300 -0.652 0.000 1.324 186 I CB 0.401 37.951 38.000 -0.750 0.000 1.409 186 I HN 0.171 nan 8.210 nan 0.000 0.494 187 P HA 0.183 nan 4.420 nan 0.000 0.276 187 P C -2.166 175.076 177.300 -0.096 0.000 1.243 187 P CA -1.560 61.502 63.100 -0.062 0.000 0.768 187 P CB 0.271 32.023 31.700 0.087 0.000 0.856 188 P HA -0.129 nan 4.420 nan 0.000 0.219 188 P C 1.486 178.762 177.300 -0.040 0.000 1.146 188 P CA 1.512 64.573 63.100 -0.066 0.000 0.808 188 P CB -0.249 31.424 31.700 -0.045 0.000 0.779 189 G N -0.066 108.726 108.800 -0.013 0.000 2.598 189 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.215 189 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.215 189 G C 1.430 176.342 174.900 0.021 0.000 1.131 189 G CA 0.849 45.954 45.100 0.008 0.000 0.785 189 G HN 0.443 nan 8.290 nan 0.000 0.539 190 S N -0.435 115.274 115.700 0.014 0.000 2.556 190 S HA 0.357 4.826 4.470 -0.000 0.000 0.216 190 S C 1.056 175.645 174.600 -0.017 0.000 0.970 190 S CA -0.608 57.614 58.200 0.037 0.000 0.912 190 S CB -0.080 63.172 63.200 0.087 0.000 0.790 190 S HN 0.176 nan 8.310 nan 0.000 0.504 194 L N 2.265 123.514 121.223 0.043 0.000 2.012 194 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 194 L C 2.134 179.040 176.870 0.061 0.000 1.073 194 L CA 1.962 56.818 54.840 0.026 0.000 0.748 194 L CB -0.560 41.467 42.059 -0.055 0.000 0.891 194 L HN 0.452 nan 8.230 nan 0.000 0.431 195 I N -1.326 119.281 120.570 0.063 0.000 2.315 195 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 195 I C 2.560 178.770 176.117 0.154 0.000 1.117 195 I CA 0.790 62.145 61.300 0.091 0.000 1.404 195 I CB -0.301 37.742 38.000 0.072 0.000 1.071 195 I HN 0.219 nan 8.210 nan 0.000 0.419 196 R N 1.373 121.978 120.500 0.174 0.000 2.096 196 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 196 R C 1.434 177.961 176.300 0.378 0.000 1.127 196 R CA 1.428 57.682 56.100 0.257 0.000 0.968 196 R CB -0.868 29.601 30.300 0.281 0.000 0.861 196 R HN 0.526 nan 8.270 nan 0.000 0.440 200 S N 3.471 119.501 115.700 0.550 0.000 2.532 200 S HA 0.662 5.132 4.470 -0.000 0.000 0.318 200 S C -2.585 171.904 174.600 -0.185 0.000 1.083 200 S CA -1.314 57.018 58.200 0.220 0.000 1.131 200 S CB 0.576 63.906 63.200 0.215 0.000 0.973 200 S HN 0.209 nan 8.310 nan 0.000 0.468 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 62.192 63.100 -1.514 0.000 0.800 201 P CB 0.000 31.024 31.700 -1.127 0.000 0.726