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 1q9c_1_E DATA FIRST_RESID 6 DATA SEQUENCE LPYEFFSEEN APKWRGLLVP ALKKVQGQVH PTLESNDDAL QYVEELILQL DATA SEQUENCE LNXLCQAQPR SASDVEERVQ KSFPHPIDKW AIADAQSAIE KXXRRNPLSL DATA SEQUENCE PVEKIHPLLK EVLGYKIDHQ VSVYIVAVLE YISADILKLA GNYVRNIRHY DATA SEQUENCE EITKQDIKVA XCADKVLXDX FHQDVEDI 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.861 176.870 -0.015 0.000 1.165 6 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 6 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 7 P HA -0.096 nan 4.420 nan 0.000 0.269 7 P C -1.032 176.248 177.300 -0.034 0.000 1.185 7 P CA 0.415 63.507 63.100 -0.013 0.000 0.769 7 P CB 0.053 31.744 31.700 -0.014 0.000 0.809 8 Y N 1.990 122.167 120.300 -0.205 0.000 2.511 8 Y HA 0.039 4.589 4.550 -0.000 0.000 0.332 8 Y C 0.708 176.394 175.900 -0.355 0.000 1.177 8 Y CA 0.274 58.167 58.100 -0.345 0.000 1.422 8 Y CB 0.532 38.633 38.460 -0.599 0.000 1.271 8 Y HN 0.290 nan 8.280 nan 0.000 0.550 9 E N 7.579 127.299 120.200 -0.801 0.000 2.261 9 E HA 0.051 4.401 4.350 -0.000 0.000 0.239 9 E C 0.424 176.637 176.600 -0.646 0.000 0.991 9 E CA -0.123 55.968 56.400 -0.514 0.000 0.847 9 E CB -0.122 29.396 29.700 -0.305 0.000 1.223 9 E HN 0.809 nan 8.360 nan 0.000 0.446 10 F N 0.407 120.027 119.950 -0.551 0.000 2.115 10 F HA -0.192 4.334 4.527 -0.000 0.000 0.300 10 F C 1.315 177.127 175.800 0.020 0.000 1.092 10 F CA 1.372 59.084 58.000 -0.479 0.000 1.245 10 F CB -0.168 38.298 39.000 -0.890 0.000 0.995 10 F HN 0.346 nan 8.300 nan 0.000 0.481 11 F N 0.054 120.063 119.950 0.097 0.000 2.578 11 F HA 0.294 4.821 4.527 -0.000 0.000 0.314 11 F C 0.422 176.239 175.800 0.029 0.000 1.225 11 F CA -0.879 57.176 58.000 0.092 0.000 1.215 11 F CB -0.094 38.959 39.000 0.087 0.000 1.448 11 F HN -0.283 nan 8.300 nan 0.000 0.548 12 S N 0.201 116.001 115.700 0.168 0.000 2.651 12 S HA 0.067 4.537 4.470 -0.000 0.000 0.291 12 S C 1.064 175.712 174.600 0.080 0.000 1.141 12 S CA -0.770 57.471 58.200 0.068 0.000 1.027 12 S CB 1.802 64.984 63.200 -0.030 0.000 1.043 12 S HN 0.606 nan 8.310 nan 0.000 0.530 13 E N 0.465 120.695 120.200 0.050 0.000 2.510 13 E HA -0.140 4.210 4.350 -0.000 0.000 0.202 13 E C 1.101 177.728 176.600 0.045 0.000 1.072 13 E CA 0.880 57.307 56.400 0.045 0.000 0.883 13 E CB 0.130 29.848 29.700 0.029 0.000 0.818 13 E HN 0.683 nan 8.360 nan 0.000 0.548 14 E N -1.072 119.156 120.200 0.046 0.000 2.508 14 E HA 0.034 4.383 4.350 -0.000 0.000 0.217 14 E C 0.617 177.266 176.600 0.082 0.000 0.896 14 E CA 0.171 56.600 56.400 0.048 0.000 1.118 14 E CB 0.406 30.120 29.700 0.023 0.000 1.133 14 E HN 0.181 nan 8.360 nan 0.000 0.526 15 N N -0.133 118.637 118.700 0.117 0.000 2.360 15 N HA 0.178 4.918 4.740 -0.000 0.000 0.211 15 N C 1.348 177.077 175.510 0.365 0.000 1.147 15 N CA 0.725 53.913 53.050 0.230 0.000 0.866 15 N CB 0.325 38.922 38.487 0.184 0.000 1.206 15 N HN 0.085 nan 8.380 nan 0.000 0.478 16 A N 1.999 125.008 122.820 0.313 0.000 1.915 16 A HA -0.140 4.179 4.320 -0.000 0.000 0.220 16 A C -0.434 177.296 177.584 0.242 0.000 1.198 16 A CA 1.842 54.077 52.037 0.330 0.000 0.647 16 A CB -1.653 17.441 19.000 0.156 0.000 0.825 16 A HN 0.177 nan 8.150 nan 0.000 0.456 17 P HA -0.131 nan 4.420 nan 0.000 0.222 17 P C 1.101 178.446 177.300 0.073 0.000 1.142 17 P CA 1.405 64.557 63.100 0.086 0.000 0.788 17 P CB -0.001 31.735 31.700 0.060 0.000 0.767 18 K N -3.246 117.219 120.400 0.108 0.000 2.323 18 K HA 0.023 4.343 4.320 -0.000 0.000 0.197 18 K C 1.160 177.625 176.600 -0.226 0.000 1.043 18 K CA 0.738 56.975 56.287 -0.082 0.000 0.997 18 K CB 0.040 32.455 32.500 -0.142 0.000 0.807 18 K HN 0.231 nan 8.250 nan 0.000 0.497 19 W N 0.557 122.009 121.300 0.255 0.000 3.298 19 W HA 0.200 4.859 4.660 -0.000 0.000 0.239 19 W C 0.297 176.950 176.519 0.223 0.000 1.082 19 W CA -0.654 56.881 57.345 0.316 0.000 1.711 19 W CB 0.251 30.047 29.460 0.561 0.000 0.944 19 W HN -0.336 nan 8.180 nan 0.000 0.712 20 R N 1.749 122.452 120.500 0.337 0.000 2.526 20 R HA 0.101 4.441 4.340 -0.000 0.000 0.319 20 R C 1.005 177.345 176.300 0.067 0.000 0.888 20 R CA 1.173 57.296 56.100 0.038 0.000 1.127 20 R CB -0.863 29.350 30.300 -0.145 0.000 0.888 20 R HN 0.501 nan 8.270 nan 0.000 0.410 21 G N 2.371 111.213 108.800 0.070 0.000 2.148 21 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 21 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 21 G C 0.636 175.581 174.900 0.075 0.000 0.981 21 G CA 0.361 45.496 45.100 0.059 0.000 0.670 21 G HN 0.549 nan 8.290 nan 0.000 0.528 22 L N -0.322 120.973 121.223 0.120 0.000 2.162 22 L HA 0.418 4.758 4.340 -0.000 0.000 0.205 22 L C 2.478 179.408 176.870 0.100 0.000 1.086 22 L CA 2.023 56.921 54.840 0.096 0.000 0.778 22 L CB -0.242 41.883 42.059 0.110 0.000 0.928 22 L HN 0.345 nan 8.230 nan 0.000 0.446 23 L N -2.300 119.001 121.223 0.131 0.000 2.253 23 L HA -0.005 4.335 4.340 -0.000 0.000 0.205 23 L C 2.360 179.275 176.870 0.075 0.000 1.078 23 L CA 0.298 55.202 54.840 0.106 0.000 0.805 23 L CB -0.494 41.637 42.059 0.120 0.000 0.963 23 L HN -0.006 nan 8.230 nan 0.000 0.459 24 V N 0.842 120.800 119.914 0.073 0.000 2.252 24 V HA -0.270 3.850 4.120 -0.000 0.000 0.255 24 V C -0.054 176.067 176.094 0.045 0.000 1.071 24 V CA 2.492 64.825 62.300 0.055 0.000 1.050 24 V CB -1.867 29.986 31.823 0.049 0.000 0.654 24 V HN 0.328 nan 8.190 nan 0.000 0.448 25 P HA -0.208 nan 4.420 nan 0.000 0.214 25 P C 1.739 179.060 177.300 0.034 0.000 1.163 25 P CA 2.361 65.482 63.100 0.034 0.000 0.889 25 P CB -0.232 31.486 31.700 0.031 0.000 0.790 26 A N -1.006 121.838 122.820 0.040 0.000 1.930 26 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 26 A C 2.245 179.851 177.584 0.037 0.000 1.175 26 A CA 1.305 53.365 52.037 0.039 0.000 0.627 26 A CB -1.634 17.393 19.000 0.045 0.000 0.815 26 A HN 0.095 nan 8.150 nan 0.000 0.443 27 L N -0.613 120.634 121.223 0.040 0.000 2.042 27 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 27 L C 2.568 179.457 176.870 0.032 0.000 1.076 27 L CA 1.734 56.595 54.840 0.035 0.000 0.749 27 L CB -0.466 41.615 42.059 0.038 0.000 0.893 27 L HN 0.386 nan 8.230 nan 0.000 0.432 28 K N -0.297 120.123 120.400 0.033 0.000 2.063 28 K HA -0.198 4.121 4.320 -0.000 0.000 0.208 28 K C 2.209 178.826 176.600 0.030 0.000 1.048 28 K CA 1.091 57.397 56.287 0.032 0.000 0.928 28 K CB -0.076 32.442 32.500 0.029 0.000 0.713 28 K HN 0.111 nan 8.250 nan 0.000 0.442 29 K N 0.810 121.226 120.400 0.027 0.000 2.057 29 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 29 K C 2.143 178.755 176.600 0.021 0.000 1.049 29 K CA 0.972 57.274 56.287 0.023 0.000 0.931 29 K CB -0.370 32.144 32.500 0.023 0.000 0.714 29 K HN -0.008 nan 8.250 nan 0.000 0.440 30 V N 1.256 121.183 119.914 0.021 0.000 2.261 30 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 30 V C 2.661 178.764 176.094 0.014 0.000 1.047 30 V CA 1.908 64.216 62.300 0.013 0.000 1.015 30 V CB -0.550 31.281 31.823 0.012 0.000 0.642 30 V HN 0.424 nan 8.190 nan 0.000 0.446 31 Q N 0.316 120.134 119.800 0.030 0.000 2.152 31 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 31 Q C 2.102 178.139 176.000 0.061 0.000 0.985 31 Q CA 1.920 57.756 55.803 0.056 0.000 0.863 31 Q CB -0.473 28.300 28.738 0.060 0.000 0.904 31 Q HN 0.686 nan 8.270 nan 0.000 0.422 32 G N -0.394 108.431 108.800 0.042 0.000 2.679 32 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.212 32 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.212 32 G C 0.982 175.893 174.900 0.018 0.000 1.137 32 G CA 0.272 45.395 45.100 0.038 0.000 0.787 32 G HN 0.401 nan 8.290 nan 0.000 0.534 33 Q N -0.424 119.376 119.800 0.000 0.000 2.200 33 Q HA 0.049 4.388 4.340 -0.000 0.000 0.197 33 Q C 2.681 178.639 176.000 -0.071 0.000 0.953 33 Q CA 1.139 56.926 55.803 -0.025 0.000 0.851 33 Q CB 0.074 28.798 28.738 -0.023 0.000 0.938 33 Q HN 0.466 nan 8.270 nan 0.000 0.488 34 V N -2.654 117.196 119.914 -0.106 0.000 3.406 34 V HA 0.075 4.195 4.120 -0.000 0.000 0.263 34 V C 0.292 176.077 176.094 -0.514 0.000 1.172 34 V CA 0.671 62.809 62.300 -0.270 0.000 1.140 34 V CB -0.027 31.641 31.823 -0.258 0.000 0.784 34 V HN 0.266 nan 8.190 nan 0.000 0.467 35 H N -0.341 118.719 119.070 -0.016 0.000 2.734 35 H HA 0.308 4.864 4.556 -0.000 0.000 0.247 35 H C -2.479 172.849 175.328 0.000 0.000 1.415 35 H CA -1.170 54.870 56.048 -0.012 0.000 1.514 35 H CB 1.610 31.363 29.762 -0.015 0.000 1.841 35 H HN 0.199 nan 8.280 nan 0.000 0.609 36 P HA -0.137 nan 4.420 nan 0.000 0.215 36 P C 1.581 178.928 177.300 0.078 0.000 1.157 36 P CA 1.489 64.627 63.100 0.064 0.000 0.868 36 P CB 0.472 32.196 31.700 0.038 0.000 0.788 37 T N 0.491 115.100 114.554 0.093 0.000 2.569 37 T HA -0.115 4.234 4.350 -0.000 0.000 0.263 37 T C 0.953 175.715 174.700 0.103 0.000 1.074 37 T CA 0.708 62.868 62.100 0.101 0.000 1.176 37 T CB -1.179 67.756 68.868 0.112 0.000 0.863 37 T HN -0.018 nan 8.240 nan 0.000 0.410 38 L N 1.855 123.127 121.223 0.082 0.000 2.581 38 L HA -0.018 4.321 4.340 -0.000 0.000 0.299 38 L C 0.727 177.635 176.870 0.063 0.000 1.261 38 L CA 0.422 55.293 54.840 0.051 0.000 0.866 38 L CB -0.017 42.020 42.059 -0.036 0.000 1.113 38 L HN 0.383 nan 8.230 nan 0.000 0.514 39 E N 1.012 121.248 120.200 0.060 0.000 2.227 39 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 39 E C -0.721 175.902 176.600 0.039 0.000 0.990 39 E CA -0.757 55.672 56.400 0.049 0.000 0.856 39 E CB 1.563 31.291 29.700 0.046 0.000 1.159 39 E HN 0.535 nan 8.360 nan 0.000 0.401 40 S N 1.572 117.293 115.700 0.035 0.000 2.584 40 S HA 0.225 4.695 4.470 -0.000 0.000 0.273 40 S C -0.119 174.498 174.600 0.029 0.000 1.311 40 S CA -0.604 57.615 58.200 0.032 0.000 1.034 40 S CB 0.429 63.647 63.200 0.031 0.000 0.939 40 S HN 0.392 nan 8.310 nan 0.000 0.513 41 N N 0.971 119.688 118.700 0.029 0.000 2.461 41 N HA 0.205 4.945 4.740 -0.000 0.000 0.284 41 N C -0.146 175.381 175.510 0.029 0.000 1.049 41 N CA -0.513 52.553 53.050 0.026 0.000 0.889 41 N CB 1.269 39.771 38.487 0.025 0.000 1.365 41 N HN 0.404 nan 8.380 nan 0.000 0.499 42 D N 1.755 122.169 120.400 0.024 0.000 2.117 42 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 42 D C 0.758 177.077 176.300 0.031 0.000 0.987 42 D CA 1.325 55.341 54.000 0.026 0.000 0.829 42 D CB 0.200 41.011 40.800 0.019 0.000 0.961 42 D HN 0.691 nan 8.370 nan 0.000 0.460 43 D N 0.256 120.670 120.400 0.023 0.000 2.218 43 D HA -0.083 4.556 4.640 -0.000 0.000 0.204 43 D C 1.815 178.138 176.300 0.039 0.000 0.976 43 D CA 1.234 55.247 54.000 0.022 0.000 0.853 43 D CB 0.130 40.932 40.800 0.005 0.000 0.939 43 D HN 0.133 nan 8.370 nan 0.000 0.481 44 A N -0.381 122.464 122.820 0.042 0.000 1.924 44 A HA 0.146 4.466 4.320 -0.000 0.000 0.211 44 A C 2.087 179.733 177.584 0.104 0.000 1.198 44 A CA 0.165 52.240 52.037 0.064 0.000 0.657 44 A CB -0.447 18.576 19.000 0.038 0.000 0.852 44 A HN 0.284 nan 8.150 nan 0.000 0.454 45 L N -0.297 120.969 121.223 0.071 0.000 2.622 45 L HA -0.061 4.279 4.340 -0.000 0.000 0.233 45 L C 2.425 179.340 176.870 0.074 0.000 1.156 45 L CA 0.771 55.650 54.840 0.065 0.000 0.866 45 L CB -0.204 41.884 42.059 0.048 0.000 0.980 45 L HN 0.575 nan 8.230 nan 0.000 0.448 46 Q N -1.215 118.641 119.800 0.093 0.000 2.373 46 Q HA -0.137 4.202 4.340 -0.000 0.000 0.210 46 Q C 1.988 178.072 176.000 0.140 0.000 0.913 46 Q CA 0.461 56.321 55.803 0.095 0.000 0.911 46 Q CB 0.208 28.986 28.738 0.068 0.000 1.040 46 Q HN 0.446 nan 8.270 nan 0.000 0.521 47 Y N -0.037 120.273 120.300 0.016 0.000 2.314 47 Y HA -0.125 4.425 4.550 -0.000 0.000 0.293 47 Y C 1.721 177.616 175.900 -0.009 0.000 1.129 47 Y CA 1.040 59.145 58.100 0.009 0.000 1.201 47 Y CB 0.000 38.450 38.460 -0.017 0.000 0.999 47 Y HN -0.091 nan 8.280 nan 0.000 0.541 48 V N 0.522 120.430 119.914 -0.009 0.000 2.358 48 V HA -0.263 3.856 4.120 -0.000 0.000 0.246 48 V C 2.338 178.376 176.094 -0.094 0.000 1.047 48 V CA 2.155 64.388 62.300 -0.112 0.000 1.035 48 V CB -0.645 31.160 31.823 -0.030 0.000 0.658 48 V HN 0.444 nan 8.190 nan 0.000 0.452 49 E N 0.385 120.582 120.200 -0.005 0.000 2.058 49 E HA -0.270 4.079 4.350 -0.000 0.000 0.194 49 E C 2.183 178.787 176.600 0.006 0.000 0.997 49 E CA 1.723 58.146 56.400 0.038 0.000 0.801 49 E CB -0.090 29.681 29.700 0.117 0.000 0.746 49 E HN 0.709 nan 8.360 nan 0.000 0.450 50 E N 0.325 120.543 120.200 0.030 0.000 2.085 50 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 50 E C 2.330 178.829 176.600 -0.168 0.000 0.994 50 E CA 1.183 57.580 56.400 -0.005 0.000 0.801 50 E CB -0.094 29.657 29.700 0.085 0.000 0.743 50 E HN 0.352 nan 8.360 nan 0.000 0.453 51 L N 0.713 121.801 121.223 -0.225 0.000 2.027 51 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 51 L C 2.408 179.283 176.870 0.008 0.000 1.074 51 L CA 0.549 55.303 54.840 -0.143 0.000 0.745 51 L CB -0.319 41.498 42.059 -0.402 0.000 0.898 51 L HN 0.181 nan 8.230 nan 0.000 0.433 52 I N -0.045 120.490 120.570 -0.058 0.000 2.454 52 I HA -0.257 3.913 4.170 -0.000 0.000 0.254 52 I C 2.382 178.433 176.117 -0.111 0.000 1.156 52 I CA 1.579 62.871 61.300 -0.013 0.000 1.433 52 I CB -0.809 37.186 38.000 -0.010 0.000 1.082 52 I HN 0.298 nan 8.210 nan 0.000 0.432 53 L N -0.283 120.778 121.223 -0.270 0.000 2.095 53 L HA -0.137 4.202 4.340 -0.000 0.000 0.204 53 L C 2.493 179.020 176.870 -0.573 0.000 1.080 53 L CA 0.840 55.295 54.840 -0.641 0.000 0.759 53 L CB -0.488 40.954 42.059 -1.029 0.000 0.914 53 L HN 0.227 nan 8.230 nan 0.000 0.439 54 Q N -0.268 119.321 119.800 -0.352 0.000 2.291 54 Q HA -0.220 4.120 4.340 -0.000 0.000 0.206 54 Q C 2.052 177.971 176.000 -0.135 0.000 0.976 54 Q CA 1.093 56.776 55.803 -0.200 0.000 0.875 54 Q CB -0.061 28.603 28.738 -0.123 0.000 0.927 54 Q HN 0.357 nan 8.270 nan 0.000 0.450 55 L N 0.197 121.353 121.223 -0.113 0.000 2.102 55 L HA -0.060 4.279 4.340 -0.000 0.000 0.202 55 L C 1.969 178.824 176.870 -0.026 0.000 1.076 55 L CA 1.178 55.966 54.840 -0.087 0.000 0.761 55 L CB -0.648 41.410 42.059 -0.001 0.000 0.921 55 L HN 0.179 nan 8.230 nan 0.000 0.444 56 L N 0.572 121.766 121.223 -0.049 0.000 2.081 56 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 56 L C 1.340 178.241 176.870 0.051 0.000 1.080 56 L CA 1.317 56.157 54.840 -0.000 0.000 0.754 56 L CB -1.013 41.006 42.059 -0.067 0.000 0.893 56 L HN 0.564 nan 8.230 nan 0.000 0.433 60 C N -0.366 118.962 119.300 0.048 0.000 3.065 60 C HA 0.054 4.514 4.460 -0.000 0.000 0.285 60 C C 2.283 177.290 174.990 0.029 0.000 1.257 60 C CA 0.268 59.304 59.018 0.029 0.000 1.691 60 C CB 0.543 28.277 27.740 -0.010 0.000 2.089 60 C HN 0.514 nan 8.230 nan 0.000 0.630 61 Q N 2.022 121.840 119.800 0.029 0.000 2.061 61 Q HA -0.178 4.161 4.340 -0.000 0.000 0.204 61 Q C 1.918 177.940 176.000 0.036 0.000 0.984 61 Q CA 2.022 57.841 55.803 0.026 0.000 0.846 61 Q CB -0.178 28.572 28.738 0.019 0.000 0.902 61 Q HN 0.623 nan 8.270 nan 0.000 0.421 62 A N 0.491 123.335 122.820 0.041 0.000 2.250 62 A HA -0.040 4.280 4.320 -0.000 0.000 0.208 62 A C -0.103 177.516 177.584 0.059 0.000 1.254 62 A CA 0.212 52.274 52.037 0.040 0.000 0.858 62 A CB -0.469 18.551 19.000 0.034 0.000 0.820 62 A HN 0.579 nan 8.150 nan 0.000 0.484 63 Q N -1.256 118.597 119.800 0.088 0.000 2.413 63 Q HA -0.165 4.175 4.340 -0.000 0.000 0.364 63 Q C -2.208 173.903 176.000 0.185 0.000 1.359 63 Q CA 0.105 56.014 55.803 0.177 0.000 1.097 63 Q CB -1.535 27.329 28.738 0.209 0.000 1.286 63 Q HN 0.460 nan 8.270 nan 0.000 0.358 64 P HA -0.047 nan 4.420 nan 0.000 0.266 64 P C 0.107 177.490 177.300 0.138 0.000 1.215 64 P CA 0.446 63.603 63.100 0.095 0.000 0.763 64 P CB 0.625 32.369 31.700 0.074 0.000 0.806 65 R N 1.112 121.620 120.500 0.013 0.000 2.282 65 R HA 0.142 4.482 4.340 -0.000 0.000 0.195 65 R C 0.716 176.994 176.300 -0.036 0.000 0.909 65 R CA 0.420 56.483 56.100 -0.063 0.000 1.039 65 R CB 0.374 30.523 30.300 -0.252 0.000 1.015 65 R HN 0.550 nan 8.270 nan 0.000 0.513 66 S N -1.632 114.041 115.700 -0.044 0.000 2.709 66 S HA 0.572 5.042 4.470 -0.000 0.000 0.302 66 S C 0.766 175.306 174.600 -0.101 0.000 1.127 66 S CA -0.480 57.683 58.200 -0.062 0.000 0.905 66 S CB 1.813 64.968 63.200 -0.076 0.000 1.151 66 S HN 0.013 nan 8.310 nan 0.000 0.510 67 A N 1.060 123.795 122.820 -0.142 0.000 1.902 67 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 67 A C 2.268 179.586 177.584 -0.443 0.000 1.181 67 A CA 2.101 53.967 52.037 -0.284 0.000 0.623 67 A CB -1.375 17.477 19.000 -0.246 0.000 0.818 67 A HN 0.916 nan 8.150 nan 0.000 0.443 68 S N -0.824 114.706 115.700 -0.282 0.000 2.406 68 S HA -0.137 4.333 4.470 -0.000 0.000 0.228 68 S C 1.731 176.226 174.600 -0.175 0.000 1.020 68 S CA 1.166 59.218 58.200 -0.247 0.000 0.965 68 S CB -0.512 62.598 63.200 -0.151 0.000 0.798 68 S HN 0.543 nan 8.310 nan 0.000 0.488 69 D N 0.742 121.065 120.400 -0.129 0.000 2.172 69 D HA -0.109 4.530 4.640 -0.000 0.000 0.196 69 D C 1.909 178.180 176.300 -0.049 0.000 0.999 69 D CA 1.381 55.338 54.000 -0.073 0.000 0.856 69 D CB -0.086 40.684 40.800 -0.049 0.000 0.934 69 D HN 0.326 nan 8.370 nan 0.000 0.453 70 V N 0.730 120.608 119.914 -0.061 0.000 2.379 70 V HA -0.173 3.947 4.120 -0.000 0.000 0.245 70 V C 2.461 178.584 176.094 0.048 0.000 1.044 70 V CA 1.521 63.837 62.300 0.027 0.000 1.036 70 V CB -0.464 31.441 31.823 0.137 0.000 0.664 70 V HN 0.193 nan 8.190 nan 0.000 0.453 71 E N 0.492 120.700 120.200 0.012 0.000 2.097 71 E HA -0.298 4.051 4.350 -0.000 0.000 0.196 71 E C 2.151 178.741 176.600 -0.017 0.000 1.000 71 E CA 1.912 58.345 56.400 0.054 0.000 0.804 71 E CB -0.101 29.590 29.700 -0.015 0.000 0.740 71 E HN 0.705 nan 8.360 nan 0.000 0.454 72 E N -0.364 119.817 120.200 -0.032 0.000 2.204 72 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 72 E C 2.146 178.739 176.600 -0.012 0.000 0.989 72 E CA 0.639 57.023 56.400 -0.027 0.000 0.824 72 E CB -0.008 29.674 29.700 -0.029 0.000 0.756 72 E HN 0.019 nan 8.360 nan 0.000 0.477 73 R N 0.784 121.283 120.500 -0.002 0.000 2.119 73 R HA -0.052 4.288 4.340 -0.000 0.000 0.222 73 R C 1.905 178.225 176.300 0.034 0.000 1.088 73 R CA 0.795 56.910 56.100 0.025 0.000 0.984 73 R CB -0.351 29.974 30.300 0.041 0.000 0.884 73 R HN -0.004 nan 8.270 nan 0.000 0.447 74 V N 0.372 120.244 119.914 -0.069 0.000 2.488 74 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 74 V C 2.019 178.047 176.094 -0.110 0.000 1.046 74 V CA 1.653 63.778 62.300 -0.291 0.000 1.053 74 V CB -0.431 30.987 31.823 -0.675 0.000 0.679 74 V HN 0.302 nan 8.190 nan 0.000 0.458 75 Q N 0.313 120.073 119.800 -0.067 0.000 2.436 75 Q HA -0.075 4.265 4.340 -0.000 0.000 0.209 75 Q C 1.838 177.855 176.000 0.029 0.000 0.965 75 Q CA 1.424 57.215 55.803 -0.020 0.000 0.910 75 Q CB -0.098 28.619 28.738 -0.035 0.000 0.980 75 Q HN 0.573 nan 8.270 nan 0.000 0.491 76 K N -1.696 118.735 120.400 0.051 0.000 2.367 76 K HA 0.153 4.473 4.320 -0.000 0.000 0.195 76 K C 1.498 178.149 176.600 0.086 0.000 1.060 76 K CA 0.746 57.066 56.287 0.054 0.000 1.022 76 K CB 0.807 33.326 32.500 0.033 0.000 0.894 76 K HN 0.221 nan 8.250 nan 0.000 0.540 77 S N -0.222 115.577 115.700 0.165 0.000 2.641 77 S HA 0.177 4.646 4.470 -0.000 0.000 0.239 77 S C 0.446 175.163 174.600 0.194 0.000 1.081 77 S CA -0.446 57.851 58.200 0.162 0.000 0.904 77 S CB -0.195 63.108 63.200 0.172 0.000 0.803 77 S HN -0.051 nan 8.310 nan 0.000 0.510 78 F N 4.400 124.351 119.950 0.002 0.000 2.533 78 F HA 0.479 5.006 4.527 -0.000 0.000 0.378 78 F C -2.039 173.784 175.800 0.039 0.000 1.070 78 F CA -2.376 55.639 58.000 0.025 0.000 1.172 78 F CB -0.441 38.583 39.000 0.040 0.000 1.085 78 F HN 0.091 nan 8.300 nan 0.000 0.552 79 P HA -0.055 nan 4.420 nan 0.000 0.278 79 P C -0.860 176.547 177.300 0.179 0.000 1.270 79 P CA 0.048 63.229 63.100 0.134 0.000 0.800 79 P CB 0.327 32.081 31.700 0.089 0.000 1.142 80 H N -0.426 118.680 119.070 0.060 0.000 2.488 80 H HA 0.286 4.842 4.556 -0.000 0.000 0.322 80 H C -1.552 173.822 175.328 0.076 0.000 1.078 80 H CA -1.720 54.347 56.048 0.032 0.000 1.260 80 H CB 0.288 30.049 29.762 -0.000 0.000 1.425 80 H HN 0.232 nan 8.280 nan 0.000 0.471 81 P HA -0.192 nan 4.420 nan 0.000 0.213 81 P C 1.521 178.708 177.300 -0.188 0.000 1.170 81 P CA 1.189 64.007 63.100 -0.470 0.000 0.902 81 P CB 0.295 32.166 31.700 0.286 0.000 0.789 82 I N 0.570 121.293 120.570 0.254 0.000 2.576 82 I HA -0.471 3.698 4.170 -0.000 0.000 0.221 82 I C 2.260 178.520 176.117 0.237 0.000 0.924 82 I CA 2.494 64.048 61.300 0.423 0.000 1.228 82 I CB -1.499 36.764 38.000 0.439 0.000 0.939 82 I HN 0.161 nan 8.210 nan 0.000 0.375 83 D N 1.212 121.739 120.400 0.212 0.000 2.268 83 D HA -0.297 4.343 4.640 -0.000 0.000 0.189 83 D C 1.856 178.095 176.300 -0.103 0.000 1.010 83 D CA 2.345 56.388 54.000 0.072 0.000 0.862 83 D CB -0.465 40.394 40.800 0.098 0.000 0.943 83 D HN 0.441 nan 8.370 nan 0.000 0.451 84 K N -0.272 120.011 120.400 -0.196 0.000 1.985 84 K HA -0.132 4.188 4.320 -0.000 0.000 0.210 84 K C 2.416 178.869 176.600 -0.244 0.000 1.047 84 K CA 1.803 57.904 56.287 -0.309 0.000 0.932 84 K CB -0.581 31.588 32.500 -0.551 0.000 0.716 84 K HN 0.406 nan 8.250 nan 0.000 0.439 85 W N 1.095 122.341 121.300 -0.090 0.000 2.315 85 W HA -0.287 4.372 4.660 -0.000 0.000 0.323 85 W C 2.663 178.889 176.519 -0.489 0.000 1.233 85 W CA 0.583 57.816 57.345 -0.185 0.000 1.267 85 W CB -0.574 28.864 29.460 -0.038 0.000 1.160 85 W HN 0.197 nan 8.180 nan 0.000 0.474 86 A N 0.944 123.510 122.820 -0.424 0.000 1.869 86 A HA -0.277 4.042 4.320 -0.000 0.000 0.218 86 A C 1.813 179.131 177.584 -0.443 0.000 1.203 86 A CA 2.412 54.018 52.037 -0.718 0.000 0.638 86 A CB -1.277 17.510 19.000 -0.356 0.000 0.831 86 A HN 0.350 nan 8.150 nan 0.000 0.450 87 I N -0.285 120.101 120.570 -0.307 0.000 2.185 87 I HA -0.376 3.794 4.170 -0.000 0.000 0.246 87 I C 2.973 179.009 176.117 -0.134 0.000 1.088 87 I CA 1.277 62.456 61.300 -0.200 0.000 1.347 87 I CB -0.521 37.412 38.000 -0.112 0.000 1.041 87 I HN 0.424 nan 8.210 nan 0.000 0.415 88 A N 0.601 123.357 122.820 -0.106 0.000 1.851 88 A HA -0.320 3.999 4.320 -0.000 0.000 0.216 88 A C 2.097 179.643 177.584 -0.063 0.000 1.195 88 A CA 2.363 54.380 52.037 -0.034 0.000 0.622 88 A CB -0.817 18.214 19.000 0.051 0.000 0.831 88 A HN 0.465 nan 8.150 nan 0.000 0.444 89 D N -0.137 120.181 120.400 -0.137 0.000 2.123 89 D HA -0.093 4.546 4.640 -0.000 0.000 0.196 89 D C 2.075 178.285 176.300 -0.149 0.000 0.992 89 D CA 1.816 55.742 54.000 -0.122 0.000 0.833 89 D CB -0.352 40.346 40.800 -0.171 0.000 0.954 89 D HN 0.334 nan 8.370 nan 0.000 0.455 90 A N 0.433 123.080 122.820 -0.289 0.000 1.851 90 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 90 A C 2.251 179.712 177.584 -0.205 0.000 1.195 90 A CA 2.073 53.807 52.037 -0.505 0.000 0.622 90 A CB -0.909 17.413 19.000 -1.130 0.000 0.831 90 A HN 0.395 nan 8.150 nan 0.000 0.444 91 Q N -0.754 119.063 119.800 0.029 0.000 2.181 91 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 91 Q C 2.346 178.403 176.000 0.096 0.000 0.980 91 Q CA 1.561 57.488 55.803 0.208 0.000 0.862 91 Q CB -0.255 28.573 28.738 0.150 0.000 0.905 91 Q HN 0.656 nan 8.270 nan 0.000 0.429 92 S N -0.148 115.572 115.700 0.033 0.000 2.428 92 S HA -0.040 4.430 4.470 -0.000 0.000 0.230 92 S C 1.875 176.493 174.600 0.031 0.000 1.014 92 S CA 0.767 58.984 58.200 0.029 0.000 0.957 92 S CB -0.023 63.186 63.200 0.016 0.000 0.784 92 S HN 0.444 nan 8.310 nan 0.000 0.499 93 A N 1.932 124.763 122.820 0.018 0.000 1.897 93 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 93 A C 1.813 179.432 177.584 0.059 0.000 1.181 93 A CA 1.200 53.252 52.037 0.025 0.000 0.620 93 A CB -0.710 18.284 19.000 -0.010 0.000 0.821 93 A HN 0.795 nan 8.150 nan 0.000 0.443 94 I N -3.867 116.760 120.570 0.095 0.000 3.752 94 I HA 0.251 4.421 4.170 -0.000 0.000 0.313 94 I C 0.579 176.746 176.117 0.083 0.000 1.304 94 I CA 0.510 61.874 61.300 0.108 0.000 1.171 94 I CB -0.043 38.050 38.000 0.155 0.000 1.038 94 I HN 0.187 nan 8.210 nan 0.000 0.427 95 E N 1.306 121.546 120.200 0.066 0.000 2.562 95 E HA 0.190 4.540 4.350 -0.000 0.000 0.214 95 E C -0.300 176.326 176.600 0.044 0.000 0.979 95 E CA -0.304 56.127 56.400 0.052 0.000 1.002 95 E CB 0.578 30.305 29.700 0.046 0.000 1.048 95 E HN 0.401 nan 8.360 nan 0.000 0.488 100 R N 1.192 121.697 120.500 0.007 0.000 2.070 100 R HA 0.098 4.438 4.340 -0.000 0.000 0.227 100 R C -0.103 176.198 176.300 0.002 0.000 1.147 100 R CA 0.818 56.919 56.100 0.001 0.000 0.924 100 R CB -0.403 29.893 30.300 -0.007 0.000 0.827 100 R HN 0.379 nan 8.270 nan 0.000 0.431 101 N N 2.446 121.148 118.700 0.003 0.000 2.546 101 N HA 0.334 5.074 4.740 -0.000 0.000 0.238 101 N C -2.451 173.068 175.510 0.014 0.000 0.984 101 N CA -1.561 51.491 53.050 0.004 0.000 0.935 101 N CB 1.522 40.007 38.487 -0.003 0.000 1.122 101 N HN 0.117 nan 8.380 nan 0.000 0.510 102 P HA -0.048 nan 4.420 nan 0.000 0.272 102 P C 0.464 177.779 177.300 0.026 0.000 1.239 102 P CA -0.005 63.108 63.100 0.021 0.000 0.807 102 P CB 0.749 32.461 31.700 0.020 0.000 0.951 103 L N 0.111 121.352 121.223 0.030 0.000 2.483 103 L HA 0.003 4.342 4.340 -0.000 0.000 0.275 103 L C 1.295 178.186 176.870 0.034 0.000 1.220 103 L CA 0.722 55.583 54.840 0.035 0.000 0.833 103 L CB 0.018 42.100 42.059 0.038 0.000 1.102 103 L HN 0.434 nan 8.230 nan 0.000 0.490 104 S N 0.837 116.559 115.700 0.037 0.000 2.818 104 S HA 0.226 4.695 4.470 -0.000 0.000 0.251 104 S C 0.100 174.724 174.600 0.041 0.000 1.083 104 S CA -0.391 57.831 58.200 0.035 0.000 0.871 104 S CB 0.245 63.464 63.200 0.031 0.000 0.831 104 S HN 0.220 nan 8.310 nan 0.000 0.470 105 L N 3.324 124.576 121.223 0.048 0.000 2.456 105 L HA 0.282 4.622 4.340 -0.000 0.000 0.272 105 L C -2.494 174.411 176.870 0.058 0.000 1.189 105 L CA -1.463 53.411 54.840 0.057 0.000 0.846 105 L CB -0.691 41.409 42.059 0.068 0.000 1.111 105 L HN -0.030 nan 8.230 nan 0.000 0.475 106 P HA -0.019 nan 4.420 nan 0.000 0.262 106 P C 0.790 178.130 177.300 0.068 0.000 1.455 106 P CA 0.232 63.364 63.100 0.054 0.000 1.217 106 P CB 0.432 32.157 31.700 0.042 0.000 1.625 107 V N 3.326 123.284 119.914 0.073 0.000 2.379 107 V HA -0.175 3.945 4.120 -0.000 0.000 0.245 107 V C 1.784 177.952 176.094 0.123 0.000 1.044 107 V CA 1.791 64.145 62.300 0.090 0.000 1.036 107 V CB -0.417 31.452 31.823 0.076 0.000 0.664 107 V HN 0.307 nan 8.190 nan 0.000 0.453 108 E N 0.066 120.325 120.200 0.098 0.000 2.409 108 E HA -0.155 4.194 4.350 -0.000 0.000 0.198 108 E C 2.006 178.646 176.600 0.066 0.000 1.024 108 E CA 0.916 57.364 56.400 0.079 0.000 0.861 108 E CB -0.023 29.700 29.700 0.039 0.000 0.788 108 E HN 0.658 nan 8.360 nan 0.000 0.521 109 K N -0.168 120.267 120.400 0.058 0.000 2.240 109 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 109 K C 2.250 178.859 176.600 0.015 0.000 1.053 109 K CA 0.112 56.410 56.287 0.017 0.000 0.973 109 K CB 0.229 32.719 32.500 -0.016 0.000 0.924 109 K HN 0.007 nan 8.250 nan 0.000 0.477 110 I N 1.442 122.044 120.570 0.054 0.000 2.286 110 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 110 I C 2.652 178.845 176.117 0.125 0.000 1.115 110 I CA 1.092 62.441 61.300 0.083 0.000 1.392 110 I CB -0.480 37.611 38.000 0.153 0.000 1.065 110 I HN 0.334 nan 8.210 nan 0.000 0.418 111 H N 2.373 121.472 119.070 0.049 0.000 2.265 111 H HA -0.169 4.386 4.556 -0.000 0.000 0.293 111 H C -0.608 174.750 175.328 0.049 0.000 1.089 111 H CA 2.325 58.408 56.048 0.059 0.000 1.244 111 H CB -1.390 28.430 29.762 0.098 0.000 1.355 111 H HN 0.143 nan 8.280 nan 0.000 0.485 112 P HA -0.077 nan 4.420 nan 0.000 0.218 112 P C 2.065 179.394 177.300 0.048 0.000 1.149 112 P CA 1.020 64.237 63.100 0.195 0.000 0.817 112 P CB -0.165 31.613 31.700 0.131 0.000 0.785 113 L N -1.608 119.622 121.223 0.011 0.000 2.217 113 L HA -0.085 4.255 4.340 -0.000 0.000 0.211 113 L C 2.173 179.084 176.870 0.068 0.000 1.107 113 L CA 0.877 55.710 54.840 -0.012 0.000 0.783 113 L CB -0.574 41.352 42.059 -0.223 0.000 0.919 113 L HN -0.014 nan 8.230 nan 0.000 0.442 114 L N -0.603 120.639 121.223 0.032 0.000 2.217 114 L HA -0.157 4.183 4.340 -0.000 0.000 0.211 114 L C 2.075 178.855 176.870 -0.150 0.000 1.107 114 L CA 0.984 55.799 54.840 -0.041 0.000 0.783 114 L CB -0.302 41.720 42.059 -0.062 0.000 0.919 114 L HN 0.179 nan 8.230 nan 0.000 0.442 115 K N -0.122 120.201 120.400 -0.128 0.000 2.525 115 K HA -0.116 4.204 4.320 -0.000 0.000 0.192 115 K C 1.398 177.924 176.600 -0.123 0.000 1.029 115 K CA 0.453 56.660 56.287 -0.134 0.000 1.029 115 K CB 0.155 32.621 32.500 -0.057 0.000 0.814 115 K HN 0.279 nan 8.250 nan 0.000 0.503 116 E N 0.116 120.244 120.200 -0.119 0.000 2.562 116 E HA 0.010 4.359 4.350 -0.000 0.000 0.214 116 E C 0.840 177.310 176.600 -0.217 0.000 0.979 116 E CA 0.087 56.432 56.400 -0.091 0.000 1.002 116 E CB 0.753 30.454 29.700 0.002 0.000 1.048 116 E HN -0.013 nan 8.360 nan 0.000 0.488 117 V N 0.551 120.243 119.914 -0.369 0.000 3.379 117 V HA 0.041 4.161 4.120 -0.000 0.000 0.249 117 V C 1.879 177.743 176.094 -0.383 0.000 1.184 117 V CA 0.378 62.310 62.300 -0.612 0.000 1.106 117 V CB 0.236 31.596 31.823 -0.773 0.000 0.826 117 V HN 0.220 nan 8.190 nan 0.000 0.465 118 L N 0.594 121.573 121.223 -0.407 0.000 2.145 118 L HA 0.379 4.719 4.340 -0.000 0.000 0.201 118 L C 1.818 178.333 176.870 -0.592 0.000 1.075 118 L CA 1.415 55.910 54.840 -0.576 0.000 0.773 118 L CB -0.363 41.124 42.059 -0.953 0.000 0.936 118 L HN 0.516 nan 8.230 nan 0.000 0.451 119 G N -1.127 107.369 108.800 -0.505 0.000 2.143 119 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.175 119 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.175 119 G C -0.195 174.640 174.900 -0.108 0.000 1.004 119 G CA -0.049 44.913 45.100 -0.231 0.000 0.671 119 G HN 0.373 nan 8.290 nan 0.000 0.512 120 Y N -2.454 117.836 120.300 -0.016 0.000 2.788 120 Y HA 0.774 5.324 4.550 -0.000 0.000 0.335 120 Y C -0.381 175.510 175.900 -0.015 0.000 1.287 120 Y CA -1.760 56.333 58.100 -0.011 0.000 1.068 120 Y CB 0.478 38.931 38.460 -0.011 0.000 1.340 120 Y HN 0.146 nan 8.280 nan 0.000 0.449 121 K N 2.453 123.032 120.400 0.298 0.000 2.234 121 K HA 0.659 4.979 4.320 -0.000 0.000 0.282 121 K C -0.982 175.752 176.600 0.223 0.000 1.039 121 K CA -0.527 55.870 56.287 0.182 0.000 0.928 121 K CB 0.532 33.104 32.500 0.120 0.000 1.039 121 K HN 0.755 nan 8.250 nan 0.000 0.470 122 I N 0.643 121.291 120.570 0.131 0.000 2.569 122 I HA 0.379 4.548 4.170 -0.000 0.000 0.296 122 I C -0.370 175.794 176.117 0.080 0.000 1.028 122 I CA -1.154 60.210 61.300 0.107 0.000 1.082 122 I CB 1.688 39.733 38.000 0.075 0.000 1.264 122 I HN 0.467 nan 8.210 nan 0.000 0.429 123 D N 2.712 123.166 120.400 0.090 0.000 2.346 123 D HA -0.067 4.572 4.640 -0.000 0.000 0.236 123 D C 0.638 177.060 176.300 0.203 0.000 1.259 123 D CA 0.365 54.446 54.000 0.135 0.000 0.898 123 D CB 0.774 41.627 40.800 0.088 0.000 1.178 123 D HN 0.750 nan 8.370 nan 0.000 0.457 124 H N 0.264 119.435 119.070 0.169 0.000 2.326 124 H HA -0.072 4.484 4.556 -0.000 0.000 0.301 124 H C 1.797 177.223 175.328 0.163 0.000 1.081 124 H CA 1.793 57.979 56.048 0.230 0.000 1.334 124 H CB 0.203 30.054 29.762 0.150 0.000 1.385 124 H HN 0.375 nan 8.280 nan 0.000 0.504 125 Q N -0.412 119.467 119.800 0.132 0.000 2.217 125 Q HA -0.173 4.166 4.340 -0.000 0.000 0.209 125 Q C 2.386 178.413 176.000 0.045 0.000 0.988 125 Q CA 1.720 57.561 55.803 0.063 0.000 0.878 125 Q CB -0.086 28.685 28.738 0.056 0.000 0.909 125 Q HN 0.343 nan 8.270 nan 0.000 0.424 126 V N 0.158 120.090 119.914 0.030 0.000 2.237 126 V HA -0.290 3.830 4.120 -0.000 0.000 0.245 126 V C 2.199 178.328 176.094 0.059 0.000 1.046 126 V CA 2.058 64.378 62.300 0.033 0.000 1.007 126 V CB -0.762 31.072 31.823 0.019 0.000 0.638 126 V HN 0.301 nan 8.190 nan 0.000 0.445 127 S N 0.139 115.832 115.700 -0.011 0.000 2.359 127 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 127 S C 2.056 176.655 174.600 -0.002 0.000 1.038 127 S CA 1.781 59.968 58.200 -0.022 0.000 1.051 127 S CB -0.523 62.651 63.200 -0.043 0.000 0.944 127 S HN 0.350 nan 8.310 nan 0.000 0.433 128 V N 0.649 120.511 119.914 -0.087 0.000 2.278 128 V HA -0.271 3.849 4.120 -0.000 0.000 0.251 128 V C 1.950 178.071 176.094 0.044 0.000 1.062 128 V CA 2.244 64.517 62.300 -0.045 0.000 1.038 128 V CB -0.867 30.914 31.823 -0.070 0.000 0.646 128 V HN 0.482 nan 8.190 nan 0.000 0.447 129 Y N 0.291 120.567 120.300 -0.040 0.000 2.089 129 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 129 Y C 2.347 178.240 175.900 -0.012 0.000 1.139 129 Y CA 1.966 60.051 58.100 -0.025 0.000 1.123 129 Y CB -0.269 38.173 38.460 -0.030 0.000 0.980 129 Y HN 0.139 nan 8.280 nan 0.000 0.493 130 I N -1.093 119.572 120.570 0.158 0.000 2.151 130 I HA -0.366 3.804 4.170 -0.000 0.000 0.243 130 I C 2.203 178.346 176.117 0.043 0.000 1.080 130 I CA 1.561 62.916 61.300 0.092 0.000 1.339 130 I CB -0.774 37.289 38.000 0.104 0.000 1.039 130 I HN 0.094 nan 8.210 nan 0.000 0.409 131 V N 1.179 121.122 119.914 0.047 0.000 2.332 131 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 131 V C 2.781 178.893 176.094 0.030 0.000 1.055 131 V CA 2.024 64.356 62.300 0.053 0.000 1.038 131 V CB -1.202 30.654 31.823 0.055 0.000 0.651 131 V HN 0.522 nan 8.190 nan 0.000 0.450 132 A N 0.061 122.869 122.820 -0.020 0.000 1.873 132 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 132 A C 2.405 179.976 177.584 -0.022 0.000 1.193 132 A CA 2.400 54.410 52.037 -0.045 0.000 0.629 132 A CB -0.890 18.026 19.000 -0.141 0.000 0.826 132 A HN 0.350 nan 8.150 nan 0.000 0.447 133 V N 0.213 120.070 119.914 -0.095 0.000 2.392 133 V HA -0.287 3.832 4.120 -0.000 0.000 0.249 133 V C 2.567 178.762 176.094 0.168 0.000 1.059 133 V CA 2.016 64.308 62.300 -0.013 0.000 1.051 133 V CB -0.862 30.904 31.823 -0.095 0.000 0.658 133 V HN 0.563 nan 8.190 nan 0.000 0.455 134 L N -0.262 121.037 121.223 0.126 0.000 2.017 134 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 134 L C 2.612 179.561 176.870 0.131 0.000 1.073 134 L CA 2.118 57.041 54.840 0.140 0.000 0.745 134 L CB -0.634 41.486 42.059 0.100 0.000 0.894 134 L HN 0.401 nan 8.230 nan 0.000 0.432 135 E N -0.455 119.812 120.200 0.111 0.000 2.077 135 E HA -0.285 4.065 4.350 -0.000 0.000 0.193 135 E C 2.192 178.860 176.600 0.113 0.000 0.989 135 E CA 1.289 57.745 56.400 0.093 0.000 0.800 135 E CB -0.163 29.584 29.700 0.078 0.000 0.746 135 E HN 0.380 nan 8.360 nan 0.000 0.452 136 Y N 1.228 121.554 120.300 0.043 0.000 2.053 136 Y HA -0.283 4.267 4.550 -0.000 0.000 0.277 136 Y C 2.086 178.035 175.900 0.081 0.000 1.159 136 Y CA 1.871 60.005 58.100 0.057 0.000 1.125 136 Y CB -0.300 38.205 38.460 0.075 0.000 0.969 136 Y HN 0.102 nan 8.280 nan 0.000 0.492 137 I N -0.412 120.275 120.570 0.195 0.000 2.264 137 I HA -0.330 3.840 4.170 -0.000 0.000 0.248 137 I C 2.415 178.519 176.117 -0.021 0.000 1.111 137 I CA 1.703 63.066 61.300 0.105 0.000 1.382 137 I CB -1.640 36.497 38.000 0.229 0.000 1.060 137 I HN 0.241 nan 8.210 nan 0.000 0.418 138 S N 1.183 116.885 115.700 0.003 0.000 2.351 138 S HA -0.199 4.271 4.470 -0.000 0.000 0.220 138 S C 2.282 176.843 174.600 -0.066 0.000 1.035 138 S CA 1.623 59.806 58.200 -0.028 0.000 1.031 138 S CB -0.522 62.682 63.200 0.007 0.000 0.928 138 S HN 0.565 nan 8.310 nan 0.000 0.433 139 A N 2.015 124.783 122.820 -0.087 0.000 1.873 139 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 139 A C 1.998 179.483 177.584 -0.165 0.000 1.193 139 A CA 2.032 53.998 52.037 -0.119 0.000 0.629 139 A CB -1.136 17.776 19.000 -0.146 0.000 0.826 139 A HN 0.553 nan 8.150 nan 0.000 0.447 140 D N -0.088 120.146 120.400 -0.276 0.000 2.149 140 D HA -0.180 4.460 4.640 -0.000 0.000 0.194 140 D C 1.907 178.126 176.300 -0.136 0.000 1.001 140 D CA 1.737 55.583 54.000 -0.256 0.000 0.849 140 D CB -0.162 40.443 40.800 -0.325 0.000 0.939 140 D HN 0.530 nan 8.370 nan 0.000 0.449 141 I N 0.430 120.926 120.570 -0.124 0.000 2.142 141 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 141 I C 2.686 178.766 176.117 -0.061 0.000 1.078 141 I CA 0.606 61.837 61.300 -0.116 0.000 1.343 141 I CB -0.278 37.623 38.000 -0.166 0.000 1.046 141 I HN 0.057 nan 8.210 nan 0.000 0.405 142 L N 0.453 121.654 121.223 -0.038 0.000 1.970 142 L HA -0.274 4.065 4.340 -0.000 0.000 0.212 142 L C 2.635 179.556 176.870 0.085 0.000 1.071 142 L CA 1.623 56.478 54.840 0.024 0.000 0.751 142 L CB -0.766 41.315 42.059 0.036 0.000 0.889 142 L HN 0.178 nan 8.230 nan 0.000 0.432 143 K N -0.237 120.194 120.400 0.051 0.000 2.097 143 K HA -0.294 4.026 4.320 -0.000 0.000 0.214 143 K C 2.027 178.709 176.600 0.136 0.000 1.052 143 K CA 2.027 58.357 56.287 0.073 0.000 0.932 143 K CB -0.325 32.132 32.500 -0.073 0.000 0.716 143 K HN 0.078 nan 8.250 nan 0.000 0.455 144 L N 0.493 121.740 121.223 0.041 0.000 1.948 144 L HA -0.145 4.194 4.340 -0.000 0.000 0.212 144 L C 2.186 179.091 176.870 0.058 0.000 1.074 144 L CA 2.333 57.193 54.840 0.032 0.000 0.753 144 L CB -1.070 40.979 42.059 -0.016 0.000 0.888 144 L HN 0.181 nan 8.230 nan 0.000 0.432 145 A N -0.339 122.501 122.820 0.033 0.000 1.917 145 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 145 A C 2.334 179.933 177.584 0.025 0.000 1.182 145 A CA 1.947 54.019 52.037 0.058 0.000 0.633 145 A CB -1.838 17.178 19.000 0.027 0.000 0.819 145 A HN 0.652 nan 8.150 nan 0.000 0.448 146 G N -0.271 108.502 108.800 -0.046 0.000 2.469 146 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.220 146 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.220 146 G C 1.573 176.172 174.900 -0.501 0.000 1.136 146 G CA 1.201 46.034 45.100 -0.445 0.000 0.759 146 G HN 0.597 nan 8.290 nan 0.000 0.562 147 N N -0.372 118.285 118.700 -0.071 0.000 2.207 147 N HA -0.114 4.626 4.740 -0.000 0.000 0.182 147 N C 1.989 177.475 175.510 -0.041 0.000 1.020 147 N CA 1.032 54.079 53.050 -0.006 0.000 0.858 147 N CB -0.243 38.299 38.487 0.092 0.000 0.991 147 N HN 0.370 nan 8.380 nan 0.000 0.427 148 Y N 2.035 122.272 120.300 -0.105 0.000 2.165 148 Y HA -0.185 4.364 4.550 -0.000 0.000 0.286 148 Y C 2.204 178.009 175.900 -0.157 0.000 1.155 148 Y CA 1.427 59.459 58.100 -0.113 0.000 1.164 148 Y CB -0.583 37.814 38.460 -0.105 0.000 0.978 148 Y HN -0.152 nan 8.280 nan 0.000 0.513 149 V N 1.183 120.876 119.914 -0.368 0.000 2.237 149 V HA -0.328 3.792 4.120 -0.000 0.000 0.245 149 V C 2.584 178.432 176.094 -0.409 0.000 1.046 149 V CA 2.421 64.442 62.300 -0.466 0.000 1.007 149 V CB -0.873 30.788 31.823 -0.271 0.000 0.638 149 V HN 0.379 nan 8.190 nan 0.000 0.445 150 R N 0.327 120.623 120.500 -0.340 0.000 2.139 150 R HA -0.252 4.088 4.340 -0.000 0.000 0.243 150 R C 2.141 178.289 176.300 -0.253 0.000 1.145 150 R CA 2.138 58.052 56.100 -0.310 0.000 0.976 150 R CB -0.398 29.766 30.300 -0.226 0.000 0.866 150 R HN 0.632 nan 8.270 nan 0.000 0.449 151 N N 0.745 119.306 118.700 -0.231 0.000 2.188 151 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 151 N C 1.652 177.044 175.510 -0.197 0.000 1.018 151 N CA 1.669 54.614 53.050 -0.175 0.000 0.858 151 N CB -0.093 38.316 38.487 -0.129 0.000 0.989 151 N HN 0.505 nan 8.380 nan 0.000 0.426 152 I N -3.131 117.254 120.570 -0.308 0.000 3.793 152 I HA 0.274 4.444 4.170 -0.000 0.000 0.315 152 I C -0.510 175.574 176.117 -0.055 0.000 1.275 152 I CA -0.170 60.989 61.300 -0.236 0.000 1.214 152 I CB 0.018 37.736 38.000 -0.469 0.000 1.018 152 I HN -0.085 nan 8.210 nan 0.000 0.439 153 R N 1.602 122.016 120.500 -0.143 0.000 2.983 153 R HA -0.214 4.126 4.340 -0.000 0.000 0.272 153 R C -0.575 175.723 176.300 -0.003 0.000 0.926 153 R CA 0.543 56.537 56.100 -0.177 0.000 0.667 153 R CB -2.716 27.563 30.300 -0.035 0.000 1.540 153 R HN 0.623 nan 8.270 nan 0.000 0.467 154 H N -0.578 118.286 119.070 -0.344 0.000 3.091 154 H HA 0.142 4.697 4.556 -0.000 0.000 0.249 154 H C 0.265 175.659 175.328 0.110 0.000 0.985 154 H CA 0.907 56.912 56.048 -0.071 0.000 1.177 154 H CB 0.217 29.905 29.762 -0.124 0.000 1.456 154 H HN 0.518 nan 8.280 nan 0.000 0.467 155 Y N -0.612 119.696 120.300 0.012 0.000 4.899 155 Y HA -0.315 4.235 4.550 -0.000 0.000 0.241 155 Y C 0.311 176.202 175.900 -0.014 0.000 0.976 155 Y CA 1.257 59.346 58.100 -0.020 0.000 1.952 155 Y CB -1.573 36.869 38.460 -0.029 0.000 1.496 155 Y HN 0.317 nan 8.280 nan 0.000 0.545 156 E N 0.399 120.665 120.200 0.111 0.000 2.278 156 E HA 0.543 4.892 4.350 -0.000 0.000 0.272 156 E C -0.906 175.718 176.600 0.039 0.000 0.890 156 E CA -0.705 55.739 56.400 0.073 0.000 0.770 156 E CB 1.034 30.783 29.700 0.082 0.000 1.212 156 E HN 0.236 nan 8.360 nan 0.000 0.415 157 I N 4.635 125.213 120.570 0.015 0.000 2.256 157 I HA 0.133 4.303 4.170 -0.000 0.000 0.294 157 I C 0.238 176.369 176.117 0.024 0.000 1.127 157 I CA -0.105 61.199 61.300 0.007 0.000 1.247 157 I CB 0.571 38.568 38.000 -0.005 0.000 1.460 157 I HN 0.445 nan 8.210 nan 0.000 0.511 158 T N 4.308 118.880 114.554 0.030 0.000 2.754 158 T HA 0.053 4.402 4.350 -0.000 0.000 0.286 158 T C 1.341 176.038 174.700 -0.004 0.000 0.997 158 T CA -0.502 61.610 62.100 0.020 0.000 0.982 158 T CB 1.680 70.565 68.868 0.028 0.000 1.027 158 T HN 0.554 nan 8.240 nan 0.000 0.529 159 K N 0.205 120.583 120.400 -0.037 0.000 2.002 159 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 159 K C 2.272 178.778 176.600 -0.157 0.000 1.048 159 K CA 1.396 57.619 56.287 -0.108 0.000 0.930 159 K CB -0.158 32.244 32.500 -0.162 0.000 0.714 159 K HN 0.401 nan 8.250 nan 0.000 0.438 160 Q N 1.266 120.992 119.800 -0.122 0.000 2.234 160 Q HA -0.177 4.162 4.340 -0.000 0.000 0.206 160 Q C 1.086 177.046 176.000 -0.066 0.000 0.980 160 Q CA 2.076 57.813 55.803 -0.111 0.000 0.869 160 Q CB -0.184 28.516 28.738 -0.063 0.000 0.912 160 Q HN 0.383 nan 8.270 nan 0.000 0.436 161 D N -0.542 119.855 120.400 -0.004 0.000 2.097 161 D HA -0.123 4.516 4.640 -0.000 0.000 0.195 161 D C 1.708 178.010 176.300 0.002 0.000 0.989 161 D CA 1.366 55.424 54.000 0.096 0.000 0.827 161 D CB -0.174 40.689 40.800 0.105 0.000 0.966 161 D HN 0.370 nan 8.370 nan 0.000 0.456 162 I N 0.708 121.265 120.570 -0.021 0.000 2.226 162 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 162 I C 2.151 178.224 176.117 -0.073 0.000 1.100 162 I CA 1.014 62.299 61.300 -0.025 0.000 1.374 162 I CB -0.203 37.830 38.000 0.055 0.000 1.057 162 I HN -0.031 nan 8.210 nan 0.000 0.413 163 K N 0.721 121.056 120.400 -0.109 0.000 1.987 163 K HA -0.175 4.145 4.320 -0.000 0.000 0.216 163 K C 2.096 178.595 176.600 -0.168 0.000 1.051 163 K CA 1.781 57.997 56.287 -0.119 0.000 0.942 163 K CB -0.561 31.835 32.500 -0.173 0.000 0.722 163 K HN 0.100 nan 8.250 nan 0.000 0.444 164 V N 1.898 121.665 119.914 -0.244 0.000 2.231 164 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 164 V C 1.608 177.416 176.094 -0.477 0.000 1.054 164 V CA 1.630 63.713 62.300 -0.361 0.000 1.015 164 V CB -0.898 30.635 31.823 -0.483 0.000 0.638 164 V HN 0.460 nan 8.190 nan 0.000 0.444 168 A N 0.701 123.468 122.820 -0.087 0.000 1.909 168 A HA -0.246 4.073 4.320 -0.000 0.000 0.221 168 A C 0.863 178.431 177.584 -0.027 0.000 1.223 168 A CA 2.605 54.606 52.037 -0.060 0.000 0.658 168 A CB -0.837 18.113 19.000 -0.082 0.000 0.831 168 A HN 0.748 nan 8.150 nan 0.000 0.462 169 D N -0.387 119.995 120.400 -0.029 0.000 2.358 169 D HA 0.147 4.787 4.640 -0.000 0.000 0.258 169 D C 0.672 176.981 176.300 0.014 0.000 1.223 169 D CA 0.061 54.059 54.000 -0.004 0.000 0.886 169 D CB 0.688 41.483 40.800 -0.008 0.000 1.120 169 D HN 0.390 nan 8.370 nan 0.000 0.482 170 K N 2.254 122.670 120.400 0.027 0.000 2.296 170 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 170 K C 1.880 178.512 176.600 0.053 0.000 1.048 170 K CA 0.304 56.615 56.287 0.040 0.000 0.966 170 K CB 0.428 32.950 32.500 0.037 0.000 0.754 170 K HN 0.268 nan 8.250 nan 0.000 0.466 171 V N 2.011 121.959 119.914 0.056 0.000 2.358 171 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 171 V C 1.573 177.718 176.094 0.085 0.000 1.047 171 V CA 1.233 63.575 62.300 0.071 0.000 1.035 171 V CB -0.424 31.446 31.823 0.079 0.000 0.658 171 V HN 0.187 nan 8.190 nan 0.000 0.452 177 H N 3.548 122.665 119.070 0.078 0.000 3.629 177 H HA 0.193 4.749 4.556 -0.000 0.000 0.245 177 H C 0.708 176.050 175.328 0.024 0.000 1.599 177 H CA 1.690 57.769 56.048 0.051 0.000 1.557 177 H CB -0.068 29.710 29.762 0.026 0.000 1.823 177 H HN 0.733 nan 8.280 nan 0.000 0.614 178 Q N 1.097 120.938 119.800 0.068 0.000 1.347 178 Q HA -0.016 4.324 4.340 -0.000 0.000 0.137 178 Q C -0.262 175.755 176.000 0.028 0.000 0.620 178 Q CA -0.123 55.718 55.803 0.063 0.000 0.630 178 Q CB 0.063 28.834 28.738 0.055 0.000 1.081 178 Q HN 0.266 nan 8.270 nan 0.000 0.330 179 D N 1.287 121.718 120.400 0.052 0.000 2.407 179 D HA 0.208 4.847 4.640 -0.000 0.000 0.208 179 D C 0.283 176.618 176.300 0.059 0.000 1.083 179 D CA 0.201 54.234 54.000 0.055 0.000 0.844 179 D CB 1.642 42.494 40.800 0.087 0.000 0.967 179 D HN 0.054 nan 8.370 nan 0.000 0.506 180 V N 1.610 121.561 119.914 0.060 0.000 2.775 180 V HA 0.056 4.176 4.120 -0.000 0.000 0.299 180 V C 0.678 176.824 176.094 0.087 0.000 1.062 180 V CA -0.389 61.967 62.300 0.094 0.000 1.063 180 V CB 1.848 33.691 31.823 0.033 0.000 0.994 180 V HN 0.003 nan 8.190 nan 0.000 0.483 181 E N 2.446 122.748 120.200 0.170 0.000 2.319 181 E HA 0.115 4.465 4.350 -0.000 0.000 0.268 181 E C -0.382 176.209 176.600 -0.014 0.000 1.050 181 E CA -0.711 55.728 56.400 0.065 0.000 0.878 181 E CB 0.920 30.643 29.700 0.039 0.000 1.066 181 E HN 0.755 nan 8.360 nan 0.000 0.406 182 D N 3.030 123.413 120.400 -0.028 0.000 2.424 182 D HA 0.039 4.678 4.640 -0.000 0.000 0.244 182 D C 0.589 176.857 176.300 -0.053 0.000 1.134 182 D CA -0.107 53.868 54.000 -0.041 0.000 0.881 182 D CB 0.502 41.285 40.800 -0.029 0.000 1.191 182 D HN 0.355 nan 8.370 nan 0.000 0.445 183 I N 0.000 120.537 120.570 -0.055 0.000 2.984 183 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 183 I CA 0.000 61.263 61.300 -0.062 0.000 1.566 183 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 183 I HN 0.000 nan 8.210 nan 0.000 0.494