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 3fwi_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP REAGEAYDFI PTSMDPPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENACPMHVD FSRQKVSHTT FGHGSHLXLG DATA SEQUENCE QHLARLQIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.504 175.510 -0.010 0.000 1.280 10 N CA 0.000 53.043 53.050 -0.011 0.000 0.885 10 N CB 0.000 38.483 38.487 -0.008 0.000 1.341 11 L N 1.768 122.987 121.223 -0.007 0.000 2.319 11 L HA 0.637 4.987 4.340 0.015 0.000 0.281 11 L C 0.310 177.188 176.870 0.015 0.000 1.005 11 L CA -0.745 54.093 54.840 -0.004 0.000 0.828 11 L CB 1.587 43.639 42.059 -0.010 0.000 1.227 11 L HN 0.611 nan 8.230 nan 0.000 0.415 12 A N 5.372 128.209 122.820 0.029 0.000 2.531 12 A HA 0.415 4.744 4.320 0.015 0.000 0.236 12 A C -2.088 175.535 177.584 0.065 0.000 1.062 12 A CA -0.766 51.303 52.037 0.053 0.000 0.760 12 A CB -0.579 18.468 19.000 0.078 0.000 0.995 12 A HN 0.469 nan 8.150 nan 0.000 0.501 13 P HA 0.093 nan 4.420 nan 0.000 0.266 13 P C -0.356 176.953 177.300 0.015 0.000 1.195 13 P CA -0.304 62.809 63.100 0.021 0.000 0.768 13 P CB 0.369 32.075 31.700 0.009 0.000 0.838 14 L N 6.000 127.201 121.223 -0.038 0.000 2.462 14 L HA 0.199 4.548 4.340 0.015 0.000 0.272 14 L C -1.976 174.766 176.870 -0.213 0.000 1.166 14 L CA -1.344 53.404 54.840 -0.154 0.000 0.880 14 L CB -0.843 41.107 42.059 -0.182 0.000 1.142 14 L HN 0.295 nan 8.230 nan 0.000 0.473 15 P HA 0.155 nan 4.420 nan 0.000 0.268 15 P C -2.041 175.070 177.300 -0.316 0.000 1.204 15 P CA -1.012 61.902 63.100 -0.310 0.000 0.768 15 P CB 0.051 31.472 31.700 -0.464 0.000 0.842 16 P HA -0.234 nan 4.420 nan 0.000 0.217 16 P C 1.207 178.459 177.300 -0.079 0.000 1.148 16 P CA 1.675 64.729 63.100 -0.077 0.000 0.834 16 P CB -0.471 31.226 31.700 -0.005 0.000 0.783 17 H N -1.208 117.787 119.070 -0.125 0.000 2.556 17 H HA 0.113 4.676 4.556 0.013 0.000 0.268 17 H C -0.161 175.102 175.328 -0.108 0.000 0.996 17 H CA 0.194 56.191 56.048 -0.084 0.000 1.157 17 H CB -0.616 29.129 29.762 -0.029 0.000 1.355 17 H HN -0.068 nan 8.280 nan 0.000 0.597 18 V N 5.192 124.738 119.914 -0.613 0.000 2.347 18 V HA 0.244 4.373 4.120 0.015 0.000 0.280 18 V C -1.980 173.916 176.094 -0.331 0.000 1.021 18 V CA -1.653 60.289 62.300 -0.597 0.000 0.847 18 V CB 1.667 32.732 31.823 -1.264 0.000 0.990 18 V HN 0.255 nan 8.190 nan 0.000 0.444 19 P HA 0.226 nan 4.420 nan 0.000 0.275 19 P C 0.479 177.680 177.300 -0.165 0.000 1.228 19 P CA -0.220 62.802 63.100 -0.130 0.000 0.786 19 P CB 1.647 33.284 31.700 -0.104 0.000 0.927 20 E N 1.032 121.196 120.200 -0.060 0.000 2.153 20 E HA -0.229 4.130 4.350 0.015 0.000 0.194 20 E C 1.789 178.393 176.600 0.007 0.000 0.988 20 E CA 1.176 57.560 56.400 -0.026 0.000 0.811 20 E CB -0.383 29.328 29.700 0.020 0.000 0.746 20 E HN 0.564 nan 8.360 nan 0.000 0.466 21 H N -0.539 118.552 119.070 0.035 0.000 2.546 21 H HA -0.016 4.551 4.556 0.018 0.000 0.277 21 H C 1.439 176.824 175.328 0.095 0.000 1.004 21 H CA 0.740 56.820 56.048 0.053 0.000 1.231 21 H CB -0.096 29.692 29.762 0.043 0.000 1.382 21 H HN 0.247 nan 8.280 nan 0.000 0.580 22 L N 1.313 122.373 121.223 -0.272 0.000 2.592 22 L HA 0.163 4.512 4.340 0.015 0.000 0.227 22 L C 0.339 177.289 176.870 0.133 0.000 1.127 22 L CA -0.252 54.569 54.840 -0.032 0.000 0.884 22 L CB 0.628 42.694 42.059 0.011 0.000 1.065 22 L HN -0.026 nan 8.230 nan 0.000 0.457 23 V N 0.953 120.924 119.914 0.095 0.000 2.439 23 V HA 0.059 4.188 4.120 0.015 0.000 0.271 23 V C -0.589 175.606 176.094 0.168 0.000 1.040 23 V CA 0.251 62.633 62.300 0.137 0.000 1.002 23 V CB 0.636 32.500 31.823 0.068 0.000 1.000 23 V HN 0.084 nan 8.190 nan 0.000 0.477 24 F N 3.994 123.965 119.950 0.035 0.000 2.612 24 F HA 0.416 4.951 4.527 0.014 0.000 0.332 24 F C 0.238 176.035 175.800 -0.005 0.000 1.167 24 F CA -0.751 57.261 58.000 0.019 0.000 0.970 24 F CB 1.468 40.481 39.000 0.022 0.000 1.234 24 F HN 0.456 nan 8.300 nan 0.000 0.453 25 D N 6.849 127.253 120.400 0.006 0.000 2.688 25 D HA 0.014 4.663 4.640 0.015 0.000 0.228 25 D C -0.437 175.920 176.300 0.095 0.000 1.116 25 D CA 0.371 54.379 54.000 0.012 0.000 1.023 25 D CB -0.129 40.625 40.800 -0.078 0.000 1.100 25 D HN 0.277 nan 8.370 nan 0.000 0.487 26 F N 1.780 121.776 119.950 0.076 0.000 2.438 26 F HA 0.119 4.654 4.527 0.013 0.000 0.356 26 F C 0.416 176.134 175.800 -0.136 0.000 1.099 26 F CA -0.720 57.272 58.000 -0.014 0.000 1.185 26 F CB 0.849 39.800 39.000 -0.082 0.000 1.115 26 F HN -0.119 nan 8.300 nan 0.000 0.526 27 D N 7.110 127.130 120.400 -0.633 0.000 2.427 27 D HA 0.116 4.765 4.640 0.015 0.000 0.226 27 D C 0.857 176.749 176.300 -0.680 0.000 1.076 27 D CA -0.530 53.214 54.000 -0.426 0.000 0.849 27 D CB 0.974 41.626 40.800 -0.246 0.000 1.052 27 D HN 0.713 nan 8.370 nan 0.000 0.515 28 M N 1.992 121.368 119.600 -0.373 0.000 2.460 28 M HA -0.060 4.429 4.480 0.015 0.000 0.263 28 M C 0.254 176.402 176.300 -0.254 0.000 1.071 28 M CA 1.175 56.283 55.300 -0.321 0.000 1.096 28 M CB -0.210 32.340 32.600 -0.083 0.000 1.408 28 M HN 0.250 nan 8.290 nan 0.000 0.463 29 Y N 0.129 120.412 120.300 -0.029 0.000 2.457 29 Y HA 0.253 4.810 4.550 0.012 0.000 0.263 29 Y C 0.500 176.388 175.900 -0.021 0.000 1.164 29 Y CA -0.271 57.840 58.100 0.019 0.000 1.274 29 Y CB 0.448 38.919 38.460 0.019 0.000 1.097 29 Y HN 0.417 nan 8.280 nan 0.000 0.523 30 N N 0.158 118.852 118.700 -0.010 0.000 2.725 30 N HA 0.104 4.853 4.740 0.015 0.000 0.225 30 N C -3.312 172.075 175.510 -0.204 0.000 1.465 30 N CA -1.334 51.688 53.050 -0.047 0.000 0.830 30 N CB 0.663 39.143 38.487 -0.010 0.000 1.460 30 N HN -0.179 nan 8.380 nan 0.000 0.538 31 P HA 0.094 nan 4.420 nan 0.000 0.275 31 P C 0.915 178.056 177.300 -0.266 0.000 1.228 31 P CA -0.084 62.668 63.100 -0.580 0.000 0.786 31 P CB 1.635 32.882 31.700 -0.756 0.000 0.927 32 S N 3.140 118.697 115.700 -0.239 0.000 2.374 32 S HA -0.211 4.268 4.470 0.015 0.000 0.227 32 S C 0.980 175.563 174.600 -0.029 0.000 1.037 32 S CA 1.899 60.041 58.200 -0.097 0.000 1.024 32 S CB -1.030 62.134 63.200 -0.060 0.000 0.861 32 S HN 0.599 nan 8.310 nan 0.000 0.456 33 N N 1.192 119.897 118.700 0.009 0.000 2.378 33 N HA 0.246 4.995 4.740 0.015 0.000 0.243 33 N C 0.666 176.215 175.510 0.065 0.000 1.137 33 N CA -0.131 52.947 53.050 0.046 0.000 0.862 33 N CB 0.535 39.068 38.487 0.077 0.000 1.116 33 N HN 0.203 nan 8.380 nan 0.000 0.499 34 L N 0.854 122.108 121.223 0.052 0.000 2.189 34 L HA -0.207 4.142 4.340 0.015 0.000 0.214 34 L C 2.045 178.956 176.870 0.070 0.000 1.097 34 L CA 1.673 56.568 54.840 0.091 0.000 0.764 34 L CB -0.782 41.324 42.059 0.077 0.000 0.900 34 L HN 0.340 nan 8.230 nan 0.000 0.436 35 S N -1.485 114.237 115.700 0.037 0.000 2.453 35 S HA 0.037 4.516 4.470 0.015 0.000 0.231 35 S C 1.928 176.526 174.600 -0.003 0.000 1.005 35 S CA 0.499 58.704 58.200 0.009 0.000 0.949 35 S CB -0.633 62.573 63.200 0.010 0.000 0.774 35 S HN 0.449 nan 8.310 nan 0.000 0.510 36 A N 1.163 124.001 122.820 0.029 0.000 2.208 36 A HA 0.581 4.910 4.320 0.015 0.000 0.209 36 A C 1.190 178.805 177.584 0.053 0.000 1.161 36 A CA 0.381 52.441 52.037 0.039 0.000 0.782 36 A CB -0.771 18.264 19.000 0.058 0.000 0.816 36 A HN 1.524 nan 8.150 nan 0.000 0.477 37 G N -2.358 106.474 108.800 0.052 0.000 2.627 37 G HA2 0.114 4.083 3.960 0.015 0.000 0.680 37 G HA3 0.114 4.083 3.960 0.015 0.000 0.680 37 G C 0.357 175.449 174.900 0.321 0.000 1.341 37 G CA -0.172 45.014 45.100 0.142 0.000 0.835 37 G HN 0.816 nan 8.290 nan 0.000 0.643 38 V N 1.434 121.698 119.914 0.583 0.000 2.358 38 V HA -0.149 3.980 4.120 0.015 0.000 0.246 38 V C 2.679 178.986 176.094 0.355 0.000 1.047 38 V CA 3.323 65.897 62.300 0.456 0.000 1.035 38 V CB -0.305 31.783 31.823 0.442 0.000 0.658 38 V HN 0.804 nan 8.190 nan 0.000 0.452 39 Q N -0.004 119.894 119.800 0.164 0.000 2.084 39 Q HA -0.212 4.137 4.340 0.015 0.000 0.202 39 Q C 2.073 178.157 176.000 0.141 0.000 0.978 39 Q CA 2.158 57.992 55.803 0.052 0.000 0.844 39 Q CB -0.299 28.375 28.738 -0.108 0.000 0.898 39 Q HN 0.710 nan 8.270 nan 0.000 0.426 40 E N 0.196 120.487 120.200 0.152 0.000 2.110 40 E HA -0.153 4.206 4.350 0.015 0.000 0.193 40 E C 1.799 178.509 176.600 0.184 0.000 0.988 40 E CA 1.278 57.760 56.400 0.137 0.000 0.804 40 E CB -0.309 29.461 29.700 0.116 0.000 0.745 40 E HN 0.415 nan 8.360 nan 0.000 0.458 41 A N -0.184 122.789 122.820 0.256 0.000 1.930 41 A HA -0.135 4.195 4.320 0.015 0.000 0.217 41 A C 1.692 179.485 177.584 0.348 0.000 1.175 41 A CA 1.036 53.230 52.037 0.262 0.000 0.627 41 A CB -0.859 18.281 19.000 0.233 0.000 0.815 41 A HN 0.337 nan 8.150 nan 0.000 0.443 42 W N -0.180 121.244 121.300 0.208 0.000 2.388 42 W HA 0.049 4.720 4.660 0.018 0.000 0.294 42 W C 2.653 179.115 176.519 -0.095 0.000 1.212 42 W CA 1.229 58.614 57.345 0.068 0.000 1.271 42 W CB -0.415 29.042 29.460 -0.006 0.000 1.126 42 W HN 0.346 nan 8.180 nan 0.000 0.535 43 A N 0.449 123.365 122.820 0.160 0.000 2.125 43 A HA -0.137 4.192 4.320 0.015 0.000 0.219 43 A C 2.020 179.606 177.584 0.003 0.000 1.156 43 A CA 1.778 53.839 52.037 0.040 0.000 0.671 43 A CB -1.283 17.737 19.000 0.033 0.000 0.794 43 A HN 0.319 nan 8.150 nan 0.000 0.459 44 V N -1.942 117.998 119.914 0.043 0.000 2.828 44 V HA -0.174 3.955 4.120 0.015 0.000 0.260 44 V C 1.857 177.880 176.094 -0.118 0.000 1.101 44 V CA 2.064 64.388 62.300 0.040 0.000 1.123 44 V CB -0.797 31.126 31.823 0.168 0.000 0.704 44 V HN 0.467 nan 8.190 nan 0.000 0.493 45 L N -0.278 120.776 121.223 -0.282 0.000 2.478 45 L HA 0.065 4.414 4.340 0.015 0.000 0.223 45 L C 2.338 179.030 176.870 -0.296 0.000 1.140 45 L CA 1.008 55.548 54.840 -0.499 0.000 0.842 45 L CB -0.317 41.371 42.059 -0.618 0.000 0.953 45 L HN 0.414 nan 8.230 nan 0.000 0.452 46 Q N -0.526 119.175 119.800 -0.166 0.000 2.188 46 Q HA 0.146 4.495 4.340 0.015 0.000 0.212 46 Q C -0.169 175.794 176.000 -0.062 0.000 0.846 46 Q CA -0.170 55.569 55.803 -0.107 0.000 0.989 46 Q CB 0.605 29.294 28.738 -0.083 0.000 1.114 46 Q HN 0.421 nan 8.270 nan 0.000 0.488 47 E N 0.538 120.710 120.200 -0.047 0.000 2.392 47 E HA 0.001 4.360 4.350 0.015 0.000 0.259 47 E C 0.902 177.502 176.600 -0.001 0.000 1.108 47 E CA 0.247 56.645 56.400 -0.004 0.000 0.916 47 E CB 0.833 30.554 29.700 0.036 0.000 0.989 47 E HN 0.189 nan 8.360 nan 0.000 0.432 48 S N 1.773 117.479 115.700 0.010 0.000 2.383 48 S HA -0.217 4.262 4.470 0.015 0.000 0.229 48 S C 1.278 175.889 174.600 0.018 0.000 1.030 48 S CA 1.465 59.669 58.200 0.007 0.000 1.002 48 S CB -0.287 62.918 63.200 0.009 0.000 0.829 48 S HN 0.669 nan 8.310 nan 0.000 0.467 49 N N 1.517 120.240 118.700 0.039 0.000 2.370 49 N HA 0.063 4.812 4.740 0.015 0.000 0.198 49 N C -0.294 175.266 175.510 0.083 0.000 1.156 49 N CA -0.035 53.049 53.050 0.056 0.000 0.839 49 N CB -0.288 38.238 38.487 0.064 0.000 0.989 49 N HN 0.370 nan 8.380 nan 0.000 0.468 50 V N 1.959 121.908 119.914 0.059 0.000 2.383 50 V HA 0.352 4.481 4.120 0.015 0.000 0.275 50 V C -1.983 174.115 176.094 0.006 0.000 1.036 50 V CA -1.583 60.744 62.300 0.045 0.000 0.889 50 V CB 1.070 32.841 31.823 -0.087 0.000 0.985 50 V HN 0.058 nan 8.190 nan 0.000 0.459 51 P HA 0.161 nan 4.420 nan 0.000 0.271 51 P C 0.348 177.629 177.300 -0.033 0.000 1.233 51 P CA -0.303 62.811 63.100 0.024 0.000 0.789 51 P CB 0.620 32.368 31.700 0.080 0.000 0.951 52 D N -0.403 119.967 120.400 -0.051 0.000 2.265 52 D HA -0.077 4.572 4.640 0.015 0.000 0.208 52 D C 0.335 176.584 176.300 -0.085 0.000 0.977 52 D CA 1.540 55.479 54.000 -0.101 0.000 0.871 52 D CB -0.130 40.578 40.800 -0.153 0.000 0.925 52 D HN 0.053 nan 8.370 nan 0.000 0.485 53 L N 0.300 121.510 121.223 -0.023 0.000 2.541 53 L HA 0.282 4.631 4.340 0.015 0.000 0.266 53 L C -0.910 176.068 176.870 0.180 0.000 0.966 53 L CA -0.996 53.872 54.840 0.046 0.000 0.871 53 L CB 1.701 43.749 42.059 -0.018 0.000 1.232 53 L HN -0.164 nan 8.230 nan 0.000 0.408 54 V N 1.362 121.428 119.914 0.252 0.000 3.019 54 V HA 0.699 4.828 4.120 0.015 0.000 0.317 54 V C -1.155 175.232 176.094 0.488 0.000 1.094 54 V CA -0.751 61.738 62.300 0.315 0.000 1.000 54 V CB 2.195 34.102 31.823 0.140 0.000 1.060 54 V HN 0.883 nan 8.190 nan 0.000 0.443 55 W N 2.217 123.572 121.300 0.092 0.000 2.532 55 W HA 0.613 5.268 4.660 -0.007 0.000 0.321 55 W C -0.853 175.550 176.519 -0.194 0.000 1.037 55 W CA -0.278 56.920 57.345 -0.245 0.000 1.220 55 W CB 1.906 30.977 29.460 -0.647 0.000 1.361 55 W HN 0.840 nan 8.180 nan 0.000 0.468 56 T N 5.427 119.570 114.554 -0.685 0.000 2.829 56 T HA 0.344 4.703 4.350 0.015 0.000 0.282 56 T C 1.010 175.247 174.700 -0.772 0.000 0.990 56 T CA -0.364 61.417 62.100 -0.533 0.000 1.028 56 T CB 1.059 69.658 68.868 -0.447 0.000 0.951 56 T HN 0.622 nan 8.240 nan 0.000 0.460 57 R N 2.103 122.437 120.500 -0.277 0.000 2.313 57 R HA 0.172 4.521 4.340 0.015 0.000 0.199 57 R C 0.508 176.729 176.300 -0.131 0.000 0.958 57 R CA -0.157 55.878 56.100 -0.108 0.000 1.047 57 R CB -0.240 30.081 30.300 0.035 0.000 0.955 57 R HN 0.573 nan 8.270 nan 0.000 0.481 58 C N 1.882 121.072 119.300 -0.182 0.000 2.657 58 C HA 0.102 4.571 4.460 0.015 0.000 0.404 58 C C 0.849 175.820 174.990 -0.031 0.000 1.291 58 C CA -0.676 58.287 59.018 -0.091 0.000 2.218 58 C CB 0.274 27.969 27.740 -0.075 0.000 2.687 58 C HN 0.659 nan 8.230 nan 0.000 0.634 59 N N 1.007 119.736 118.700 0.048 0.000 2.725 59 N HA -0.210 4.539 4.740 0.015 0.000 0.249 59 N C 0.846 176.416 175.510 0.099 0.000 1.103 59 N CA 1.493 54.613 53.050 0.116 0.000 0.707 59 N CB -1.337 37.289 38.487 0.231 0.000 1.043 59 N HN 1.413 nan 8.380 nan 0.000 0.553 60 G N -1.485 107.344 108.800 0.047 0.000 2.234 60 G HA2 0.083 4.052 3.960 0.015 0.000 0.235 60 G HA3 0.083 4.052 3.960 0.015 0.000 0.235 60 G C 0.436 175.357 174.900 0.036 0.000 0.997 60 G CA 0.645 45.776 45.100 0.052 0.000 0.623 60 G HN 1.621 nan 8.290 nan 0.000 0.514 61 G N -0.722 108.021 108.800 -0.096 0.000 3.225 61 G HA2 0.610 4.580 3.960 0.015 0.000 0.686 61 G HA3 0.610 4.580 3.960 0.015 0.000 0.686 61 G C -0.623 173.780 174.900 -0.828 0.000 1.105 61 G CA 0.551 45.376 45.100 -0.458 0.000 0.831 61 G HN 2.815 nan 8.290 nan 0.000 0.578 62 H N -1.771 116.269 119.070 -1.717 0.000 2.987 62 H HA 0.641 5.206 4.556 0.014 0.000 0.316 62 H C -0.647 173.992 175.328 -1.147 0.000 1.380 62 H CA -1.591 53.667 56.048 -1.318 0.000 1.160 62 H CB 0.115 29.606 29.762 -0.452 0.000 1.865 62 H HN 0.688 nan 8.280 nan 0.000 0.521 63 W N 0.881 122.078 121.300 -0.171 0.000 2.161 63 W HA 0.609 5.289 4.660 0.034 0.000 0.344 63 W C -0.281 176.292 176.519 0.090 0.000 1.262 63 W CA -0.592 56.800 57.345 0.078 0.000 1.270 63 W CB 0.790 30.402 29.460 0.252 0.000 1.126 63 W HN 0.438 nan 8.180 nan 0.000 0.598 64 I N 2.340 123.104 120.570 0.323 0.000 2.548 64 I HA 0.330 4.509 4.170 0.015 0.000 0.287 64 I C -0.270 175.895 176.117 0.079 0.000 1.103 64 I CA -1.096 60.290 61.300 0.144 0.000 1.049 64 I CB 1.392 39.389 38.000 -0.005 0.000 1.232 64 I HN 0.447 nan 8.210 nan 0.000 0.429 65 A N 3.297 126.131 122.820 0.025 0.000 2.409 65 A HA 0.473 4.802 4.320 0.015 0.000 0.262 65 A C 1.045 178.580 177.584 -0.081 0.000 1.113 65 A CA 0.110 52.124 52.037 -0.039 0.000 0.790 65 A CB 0.202 19.155 19.000 -0.078 0.000 1.046 65 A HN 0.869 nan 8.150 nan 0.000 0.496 66 T N -0.119 114.369 114.554 -0.110 0.000 3.022 66 T HA 0.227 4.586 4.350 0.015 0.000 0.250 66 T C 0.631 175.257 174.700 -0.122 0.000 1.060 66 T CA -0.007 62.009 62.100 -0.141 0.000 1.013 66 T CB 0.082 68.839 68.868 -0.185 0.000 0.982 66 T HN 0.563 nan 8.240 nan 0.000 0.508 67 R N 0.252 120.680 120.500 -0.121 0.000 2.750 67 R HA 0.568 4.917 4.340 0.015 0.000 0.281 67 R C 1.479 177.713 176.300 -0.110 0.000 0.972 67 R CA -0.286 55.745 56.100 -0.114 0.000 0.912 67 R CB 1.203 31.426 30.300 -0.129 0.000 1.187 67 R HN 0.203 nan 8.270 nan 0.000 0.464 68 G N 1.113 109.857 108.800 -0.094 0.000 2.505 68 G HA2 -0.372 3.597 3.960 0.015 0.000 0.220 68 G HA3 -0.372 3.597 3.960 0.015 0.000 0.220 68 G C 1.139 175.979 174.900 -0.100 0.000 1.145 68 G CA 1.121 46.165 45.100 -0.092 0.000 0.761 68 G HN 0.528 nan 8.290 nan 0.000 0.571 69 Q N -0.149 119.592 119.800 -0.097 0.000 2.096 69 Q HA -0.029 4.320 4.340 0.015 0.000 0.204 69 Q C 2.422 178.375 176.000 -0.078 0.000 0.982 69 Q CA 1.288 57.044 55.803 -0.078 0.000 0.850 69 Q CB -0.375 28.322 28.738 -0.068 0.000 0.901 69 Q HN 0.443 nan 8.270 nan 0.000 0.422 70 L N -0.530 120.592 121.223 -0.168 0.000 2.072 70 L HA -0.068 4.281 4.340 0.015 0.000 0.205 70 L C 2.219 179.066 176.870 -0.038 0.000 1.079 70 L CA 1.171 55.931 54.840 -0.134 0.000 0.752 70 L CB -0.463 41.444 42.059 -0.254 0.000 0.906 70 L HN 0.260 nan 8.230 nan 0.000 0.436 71 I N -0.762 119.745 120.570 -0.105 0.000 2.127 71 I HA -0.354 3.826 4.170 0.015 0.000 0.241 71 I C 2.693 178.778 176.117 -0.053 0.000 1.075 71 I CA 1.405 62.626 61.300 -0.130 0.000 1.334 71 I CB -0.309 37.658 38.000 -0.055 0.000 1.040 71 I HN 0.189 nan 8.210 nan 0.000 0.405 72 R N 0.570 121.038 120.500 -0.054 0.000 2.080 72 R HA -0.189 4.160 4.340 0.015 0.000 0.236 72 R C 2.250 178.645 176.300 0.158 0.000 1.137 72 R CA 1.700 57.746 56.100 -0.090 0.000 0.943 72 R CB -0.441 29.675 30.300 -0.307 0.000 0.846 72 R HN 0.453 nan 8.270 nan 0.000 0.431 73 E N 0.444 120.733 120.200 0.148 0.000 2.085 73 E HA -0.205 4.154 4.350 0.015 0.000 0.194 73 E C 2.097 178.803 176.600 0.177 0.000 0.994 73 E CA 1.242 57.799 56.400 0.262 0.000 0.801 73 E CB -0.155 29.808 29.700 0.439 0.000 0.743 73 E HN 0.393 nan 8.360 nan 0.000 0.453 74 A N 0.634 123.385 122.820 -0.115 0.000 1.933 74 A HA -0.184 4.145 4.320 0.015 0.000 0.218 74 A C 1.838 179.262 177.584 -0.267 0.000 1.175 74 A CA 1.204 52.812 52.037 -0.715 0.000 0.628 74 A CB -0.664 17.547 19.000 -1.315 0.000 0.814 74 A HN 0.236 nan 8.150 nan 0.000 0.444 75 Y N 0.371 120.679 120.300 0.014 0.000 2.293 75 Y HA -0.105 4.455 4.550 0.016 0.000 0.291 75 Y C 2.351 178.384 175.900 0.222 0.000 1.137 75 Y CA 1.370 59.558 58.100 0.147 0.000 1.202 75 Y CB -0.403 38.183 38.460 0.210 0.000 0.990 75 Y HN 0.478 nan 8.280 nan 0.000 0.537 76 E N -0.813 119.616 120.200 0.381 0.000 2.204 76 E HA -0.150 4.209 4.350 0.015 0.000 0.194 76 E C 0.293 177.037 176.600 0.240 0.000 0.989 76 E CA 1.008 57.581 56.400 0.288 0.000 0.824 76 E CB 0.033 29.885 29.700 0.254 0.000 0.756 76 E HN 0.162 nan 8.360 nan 0.000 0.477 77 D N -0.089 120.459 120.400 0.246 0.000 2.540 77 D HA 0.006 4.655 4.640 0.015 0.000 0.251 77 D C 0.374 176.782 176.300 0.180 0.000 1.159 77 D CA -0.554 53.533 54.000 0.146 0.000 0.974 77 D CB -0.072 40.895 40.800 0.279 0.000 0.996 77 D HN 0.142 nan 8.370 nan 0.000 0.512 78 Y N 1.068 121.462 120.300 0.157 0.000 2.421 78 Y HA 0.075 4.633 4.550 0.014 0.000 0.292 78 Y C 1.841 177.735 175.900 -0.010 0.000 1.136 78 Y CA 0.455 58.628 58.100 0.122 0.000 1.255 78 Y CB -0.373 38.167 38.460 0.133 0.000 0.991 78 Y HN 0.053 nan 8.280 nan 0.000 0.552 79 R N -0.085 120.164 120.500 -0.418 0.000 2.081 79 R HA -0.136 4.214 4.340 0.015 0.000 0.235 79 R C 1.507 177.467 176.300 -0.566 0.000 1.131 79 R CA 2.150 57.974 56.100 -0.460 0.000 0.960 79 R CB -0.480 29.434 30.300 -0.644 0.000 0.856 79 R HN 0.584 nan 8.270 nan 0.000 0.436 80 H N -2.061 116.739 119.070 -0.450 0.000 2.516 80 H HA 0.110 4.675 4.556 0.015 0.000 0.284 80 H C -0.200 174.714 175.328 -0.690 0.000 0.999 80 H CA 0.275 55.877 56.048 -0.745 0.000 1.303 80 H CB 0.423 29.344 29.762 -1.402 0.000 1.452 80 H HN -0.021 nan 8.280 nan 0.000 0.530 81 F N 1.220 121.153 119.950 -0.028 0.000 2.307 81 F HA 0.296 4.830 4.527 0.013 0.000 0.369 81 F C 0.254 176.084 175.800 0.051 0.000 1.076 81 F CA -0.814 57.178 58.000 -0.012 0.000 1.149 81 F CB 1.089 40.041 39.000 -0.080 0.000 1.410 81 F HN -0.099 nan 8.300 nan 0.000 0.481 82 S N 0.917 116.715 115.700 0.165 0.000 2.562 82 S HA 0.234 4.713 4.470 0.015 0.000 0.275 82 S C 1.104 175.770 174.600 0.110 0.000 1.281 82 S CA -0.532 57.754 58.200 0.144 0.000 1.045 82 S CB 1.128 64.382 63.200 0.090 0.000 0.962 82 S HN 0.499 nan 8.310 nan 0.000 0.503 83 S N 2.947 118.695 115.700 0.082 0.000 2.607 83 S HA -0.019 4.460 4.470 0.015 0.000 0.224 83 S C 1.568 176.149 174.600 -0.031 0.000 0.969 83 S CA 0.531 58.714 58.200 -0.028 0.000 0.927 83 S CB -0.296 62.820 63.200 -0.140 0.000 0.772 83 S HN 0.903 nan 8.310 nan 0.000 0.533 84 E N 0.371 120.584 120.200 0.022 0.000 2.160 84 E HA -0.194 4.165 4.350 0.015 0.000 0.195 84 E C 0.546 177.141 176.600 -0.008 0.000 0.991 84 E CA 0.895 57.308 56.400 0.022 0.000 0.810 84 E CB 0.056 29.778 29.700 0.037 0.000 0.742 84 E HN 0.440 nan 8.360 nan 0.000 0.466 85 C N 1.650 120.936 119.300 -0.023 0.000 2.816 85 C HA 0.469 4.938 4.460 0.015 0.000 0.255 85 C C -2.074 172.873 174.990 -0.072 0.000 1.141 85 C CA -1.603 57.386 59.018 -0.050 0.000 1.554 85 C CB 0.917 28.654 27.740 -0.005 0.000 1.778 85 C HN 0.298 nan 8.230 nan 0.000 0.429 86 P HA 0.174 nan 4.420 nan 0.000 0.257 86 P C 0.024 177.394 177.300 0.117 0.000 1.241 86 P CA 0.306 63.338 63.100 -0.113 0.000 0.816 86 P CB 0.098 31.613 31.700 -0.308 0.000 1.150 87 F N 0.348 120.113 119.950 -0.309 0.000 2.480 87 F HA 0.404 4.938 4.527 0.013 0.000 0.329 87 F C 0.827 176.536 175.800 -0.153 0.000 1.091 87 F CA -1.555 56.313 58.000 -0.220 0.000 0.972 87 F CB 1.722 40.567 39.000 -0.259 0.000 1.150 87 F HN -0.352 nan 8.300 nan 0.000 0.467 88 I N 4.257 124.824 120.570 -0.005 0.000 2.428 88 I HA 0.278 4.457 4.170 0.015 0.000 0.296 88 I C -1.981 174.233 176.117 0.162 0.000 0.985 88 I CA -2.550 58.730 61.300 -0.034 0.000 1.260 88 I CB 0.984 38.814 38.000 -0.283 0.000 1.389 88 I HN 0.270 nan 8.210 nan 0.000 0.484 89 P HA 0.236 nan 4.420 nan 0.000 0.277 89 P C 0.696 178.021 177.300 0.042 0.000 1.276 89 P CA -0.486 62.662 63.100 0.080 0.000 0.788 89 P CB 1.143 32.888 31.700 0.075 0.000 1.114 90 R N 0.088 120.611 120.500 0.038 0.000 2.091 90 R HA -0.187 4.162 4.340 0.015 0.000 0.238 90 R C 1.887 178.192 176.300 0.007 0.000 1.136 90 R CA 1.880 57.996 56.100 0.027 0.000 0.959 90 R CB -0.378 29.950 30.300 0.047 0.000 0.856 90 R HN 0.390 nan 8.270 nan 0.000 0.437 91 E N 0.304 120.514 120.200 0.017 0.000 2.118 91 E HA -0.179 4.180 4.350 0.015 0.000 0.195 91 E C 1.766 178.351 176.600 -0.026 0.000 0.992 91 E CA 1.511 57.919 56.400 0.013 0.000 0.804 91 E CB -0.296 29.426 29.700 0.036 0.000 0.741 91 E HN 0.473 nan 8.360 nan 0.000 0.458 92 A N 0.765 123.555 122.820 -0.050 0.000 1.872 92 A HA 0.041 4.370 4.320 0.015 0.000 0.214 92 A C 2.490 179.797 177.584 -0.461 0.000 1.187 92 A CA 1.529 53.412 52.037 -0.257 0.000 0.614 92 A CB -1.201 17.764 19.000 -0.059 0.000 0.826 92 A HN 0.346 nan 8.150 nan 0.000 0.442 93 G N -0.245 108.441 108.800 -0.189 0.000 2.418 93 G HA2 -0.212 3.758 3.960 0.015 0.000 0.217 93 G HA3 -0.212 3.758 3.960 0.015 0.000 0.217 93 G C 1.415 176.233 174.900 -0.137 0.000 1.158 93 G CA 1.042 46.042 45.100 -0.167 0.000 0.771 93 G HN 0.659 nan 8.290 nan 0.000 0.545 94 E N 0.616 120.764 120.200 -0.088 0.000 2.051 94 E HA -0.036 4.323 4.350 0.015 0.000 0.192 94 E C 2.936 179.500 176.600 -0.060 0.000 0.991 94 E CA 0.817 57.189 56.400 -0.047 0.000 0.799 94 E CB -0.230 29.463 29.700 -0.012 0.000 0.748 94 E HN 0.396 nan 8.360 nan 0.000 0.449 95 A N 1.114 123.884 122.820 -0.084 0.000 1.972 95 A HA -0.172 4.157 4.320 0.015 0.000 0.219 95 A C 0.882 178.394 177.584 -0.121 0.000 1.169 95 A CA 0.526 52.536 52.037 -0.044 0.000 0.635 95 A CB -0.693 18.369 19.000 0.104 0.000 0.810 95 A HN 0.334 nan 8.150 nan 0.000 0.446 96 Y N 2.180 122.177 120.300 -0.506 0.000 2.804 96 Y HA 0.122 4.681 4.550 0.015 0.000 0.338 96 Y C 0.398 176.092 175.900 -0.344 0.000 1.252 96 Y CA 0.208 57.947 58.100 -0.601 0.000 1.576 96 Y CB 0.400 38.331 38.460 -0.882 0.000 1.223 96 Y HN 0.492 nan 8.280 nan 0.000 0.536 97 D N 3.733 123.806 120.400 -0.545 0.000 2.602 97 D HA 0.015 4.664 4.640 0.015 0.000 0.265 97 D C -0.569 175.654 176.300 -0.129 0.000 1.454 97 D CA -0.365 53.529 54.000 -0.176 0.000 0.795 97 D CB -1.005 39.759 40.800 -0.060 0.000 1.140 97 D HN 0.149 nan 8.370 nan 0.000 0.486 98 F N 1.314 121.047 119.950 -0.361 0.000 2.589 98 F HA 0.265 4.802 4.527 0.017 0.000 0.352 98 F C 1.258 177.027 175.800 -0.052 0.000 1.168 98 F CA -0.479 57.402 58.000 -0.198 0.000 1.353 98 F CB 0.353 39.172 39.000 -0.303 0.000 1.116 98 F HN -0.100 nan 8.300 nan 0.000 0.608 99 I N 3.888 124.532 120.570 0.125 0.000 2.474 99 I HA 0.220 4.399 4.170 0.015 0.000 0.294 99 I C -1.803 174.332 176.117 0.029 0.000 1.005 99 I CA -1.788 59.478 61.300 -0.056 0.000 1.113 99 I CB 2.398 40.180 38.000 -0.363 0.000 1.289 99 I HN 0.343 nan 8.210 nan 0.000 0.436 100 P HA 0.063 nan 4.420 nan 0.000 0.255 100 P C 1.099 178.557 177.300 0.263 0.000 1.248 100 P CA 0.410 63.579 63.100 0.115 0.000 0.807 100 P CB 0.173 31.968 31.700 0.158 0.000 1.150 101 T N -0.558 114.174 114.554 0.297 0.000 2.833 101 T HA -0.124 4.235 4.350 0.015 0.000 0.269 101 T C 1.746 176.532 174.700 0.143 0.000 1.054 101 T CA 1.978 64.248 62.100 0.283 0.000 1.135 101 T CB -0.610 68.448 68.868 0.317 0.000 0.869 101 T HN 0.282 nan 8.240 nan 0.000 0.466 102 S N -0.096 115.752 115.700 0.247 0.000 2.593 102 S HA 0.288 4.768 4.470 0.015 0.000 0.217 102 S C 0.481 175.148 174.600 0.111 0.000 0.966 102 S CA -0.319 57.980 58.200 0.165 0.000 0.914 102 S CB -0.452 62.883 63.200 0.225 0.000 0.776 102 S HN 0.343 nan 8.310 nan 0.000 0.523 103 M N 2.225 121.922 119.600 0.162 0.000 2.436 103 M HA 0.470 4.959 4.480 0.015 0.000 0.331 103 M C -0.861 175.574 176.300 0.224 0.000 1.135 103 M CA -0.654 54.737 55.300 0.151 0.000 0.987 103 M CB 1.436 34.106 32.600 0.116 0.000 1.687 103 M HN -0.006 nan 8.290 nan 0.000 0.445 104 D N 2.631 123.117 120.400 0.143 0.000 2.329 104 D HA 0.335 4.984 4.640 0.015 0.000 0.246 104 D C -2.377 173.881 176.300 -0.070 0.000 1.111 104 D CA -1.076 52.973 54.000 0.083 0.000 0.941 104 D CB 0.577 41.442 40.800 0.107 0.000 1.169 104 D HN 0.194 nan 8.370 nan 0.000 0.441 105 P HA 0.071 nan 4.420 nan 0.000 0.269 105 P C -1.749 175.460 177.300 -0.152 0.000 1.209 105 P CA -0.792 62.100 63.100 -0.347 0.000 0.776 105 P CB 0.181 31.435 31.700 -0.743 0.000 0.876 106 P HA -0.043 nan 4.420 nan 0.000 0.226 106 P C 1.269 178.552 177.300 -0.028 0.000 1.161 106 P CA 0.970 64.040 63.100 -0.049 0.000 0.804 106 P CB 0.186 31.882 31.700 -0.006 0.000 0.829 107 E N 0.608 120.820 120.200 0.021 0.000 2.153 107 E HA -0.229 4.130 4.350 0.015 0.000 0.194 107 E C 2.219 178.926 176.600 0.178 0.000 0.988 107 E CA 0.681 57.135 56.400 0.090 0.000 0.811 107 E CB -0.243 29.539 29.700 0.137 0.000 0.746 107 E HN 0.150 nan 8.360 nan 0.000 0.466 108 Q N 0.709 120.586 119.800 0.129 0.000 2.173 108 Q HA -0.260 4.089 4.340 0.015 0.000 0.208 108 Q C 2.060 178.161 176.000 0.167 0.000 0.989 108 Q CA 1.726 57.630 55.803 0.169 0.000 0.872 108 Q CB -0.033 28.694 28.738 -0.020 0.000 0.909 108 Q HN 0.310 nan 8.270 nan 0.000 0.420 109 R N 0.162 120.671 120.500 0.015 0.000 2.075 109 R HA -0.164 4.185 4.340 0.015 0.000 0.232 109 R C 2.549 178.818 176.300 -0.051 0.000 1.126 109 R CA 1.653 57.729 56.100 -0.041 0.000 0.963 109 R CB -0.406 29.847 30.300 -0.079 0.000 0.858 109 R HN 0.546 nan 8.270 nan 0.000 0.435 110 Q N 0.135 119.852 119.800 -0.138 0.000 2.197 110 Q HA -0.189 4.160 4.340 0.015 0.000 0.207 110 Q C 1.567 177.402 176.000 -0.274 0.000 0.984 110 Q CA 1.668 57.312 55.803 -0.265 0.000 0.869 110 Q CB -0.483 27.987 28.738 -0.446 0.000 0.906 110 Q HN 0.357 nan 8.270 nan 0.000 0.426 111 F N 1.001 120.941 119.950 -0.018 0.000 2.293 111 F HA 0.077 4.614 4.527 0.016 0.000 0.297 111 F C 2.502 178.299 175.800 -0.006 0.000 1.089 111 F CA 0.583 58.581 58.000 -0.004 0.000 1.377 111 F CB -0.012 38.996 39.000 0.013 0.000 1.051 111 F HN -0.071 nan 8.300 nan 0.000 0.511 112 R N 0.250 120.835 120.500 0.141 0.000 2.127 112 R HA -0.152 4.197 4.340 0.015 0.000 0.238 112 R C 2.383 178.707 176.300 0.040 0.000 1.134 112 R CA 1.174 57.316 56.100 0.069 0.000 0.975 112 R CB -0.604 29.705 30.300 0.014 0.000 0.865 112 R HN 0.297 nan 8.270 nan 0.000 0.447 113 A N 0.884 123.713 122.820 0.014 0.000 1.897 113 A HA -0.114 4.215 4.320 0.015 0.000 0.215 113 A C 2.006 179.595 177.584 0.008 0.000 1.181 113 A CA 0.745 52.780 52.037 -0.004 0.000 0.620 113 A CB -0.347 18.634 19.000 -0.032 0.000 0.821 113 A HN 0.195 nan 8.150 nan 0.000 0.443 114 L N 0.028 121.264 121.223 0.022 0.000 1.994 114 L HA -0.070 4.279 4.340 0.015 0.000 0.208 114 L C 2.718 179.618 176.870 0.050 0.000 1.071 114 L CA 2.228 57.090 54.840 0.037 0.000 0.745 114 L CB -1.011 41.087 42.059 0.065 0.000 0.892 114 L HN 0.354 nan 8.230 nan 0.000 0.431 115 A N -0.579 122.284 122.820 0.072 0.000 1.917 115 A HA -0.322 4.007 4.320 0.015 0.000 0.219 115 A C 2.182 179.795 177.584 0.048 0.000 1.182 115 A CA 2.231 54.308 52.037 0.066 0.000 0.633 115 A CB -1.149 17.898 19.000 0.077 0.000 0.819 115 A HN 0.641 nan 8.150 nan 0.000 0.448 116 N N -0.649 118.074 118.700 0.038 0.000 2.094 116 N HA -0.227 4.523 4.740 0.015 0.000 0.191 116 N C 1.914 177.435 175.510 0.019 0.000 1.023 116 N CA 1.756 54.823 53.050 0.028 0.000 0.857 116 N CB -0.218 38.280 38.487 0.018 0.000 1.013 116 N HN 0.647 nan 8.380 nan 0.000 0.426 117 Q N -0.609 119.199 119.800 0.014 0.000 2.364 117 Q HA -0.098 4.251 4.340 0.015 0.000 0.209 117 Q C 1.613 177.616 176.000 0.005 0.000 0.977 117 Q CA 1.139 56.945 55.803 0.004 0.000 0.885 117 Q CB 0.259 28.998 28.738 0.002 0.000 0.941 117 Q HN 0.486 nan 8.270 nan 0.000 0.464 118 V N -4.083 115.841 119.914 0.017 0.000 3.523 118 V HA 0.090 4.219 4.120 0.015 0.000 0.255 118 V C 1.407 177.516 176.094 0.025 0.000 1.226 118 V CA 0.535 62.843 62.300 0.013 0.000 1.092 118 V CB 0.703 32.535 31.823 0.015 0.000 0.817 118 V HN 0.196 nan 8.190 nan 0.000 0.458 119 V N -2.422 117.515 119.914 0.039 0.000 3.411 119 V HA 0.700 4.829 4.120 0.015 0.000 0.287 119 V C 1.113 177.238 176.094 0.052 0.000 1.543 119 V CA 0.398 62.730 62.300 0.053 0.000 1.028 119 V CB -0.463 31.405 31.823 0.076 0.000 0.840 119 V HN 0.454 nan 8.190 nan 0.000 0.435 120 G N -0.217 108.609 108.800 0.045 0.000 2.588 120 G HA2 0.335 4.305 3.960 0.015 0.000 0.278 120 G HA3 0.335 4.305 3.960 0.015 0.000 0.278 120 G C 0.574 175.484 174.900 0.016 0.000 1.307 120 G CA 0.187 45.322 45.100 0.060 0.000 1.016 120 G HN 0.126 nan 8.290 nan 0.000 0.503 121 M N 0.678 120.241 119.600 -0.061 0.000 2.113 121 M HA -0.093 4.396 4.480 0.015 0.000 0.255 121 M C -0.217 176.035 176.300 -0.080 0.000 1.073 121 M CA 2.214 57.419 55.300 -0.158 0.000 1.091 121 M CB -1.083 31.305 32.600 -0.352 0.000 1.309 121 M HN 0.332 nan 8.290 nan 0.000 0.407 122 P HA -0.086 nan 4.420 nan 0.000 0.217 122 P C 1.762 179.046 177.300 -0.027 0.000 1.150 122 P CA 1.200 64.275 63.100 -0.042 0.000 0.832 122 P CB -0.152 31.526 31.700 -0.037 0.000 0.787 123 V N -0.519 119.383 119.914 -0.019 0.000 2.407 123 V HA -0.180 3.949 4.120 0.015 0.000 0.248 123 V C 2.436 178.525 176.094 -0.009 0.000 1.055 123 V CA 1.643 63.935 62.300 -0.014 0.000 1.049 123 V CB -1.082 30.736 31.823 -0.008 0.000 0.662 123 V HN -0.022 nan 8.190 nan 0.000 0.455 124 V N -0.050 119.862 119.914 -0.003 0.000 2.379 124 V HA -0.200 3.929 4.120 0.015 0.000 0.245 124 V C 2.261 178.357 176.094 0.005 0.000 1.044 124 V CA 1.965 64.270 62.300 0.009 0.000 1.036 124 V CB -0.652 31.189 31.823 0.030 0.000 0.664 124 V HN 0.521 nan 8.190 nan 0.000 0.453 125 D N 0.215 120.610 120.400 -0.009 0.000 2.182 125 D HA -0.192 4.457 4.640 0.015 0.000 0.201 125 D C 2.171 178.470 176.300 -0.002 0.000 0.986 125 D CA 1.363 55.358 54.000 -0.007 0.000 0.847 125 D CB -0.200 40.588 40.800 -0.020 0.000 0.942 125 D HN 0.479 nan 8.370 nan 0.000 0.467 126 K N 0.458 120.854 120.400 -0.007 0.000 2.365 126 K HA 0.002 4.331 4.320 0.015 0.000 0.197 126 K C 1.737 178.334 176.600 -0.005 0.000 1.042 126 K CA 0.271 56.553 56.287 -0.008 0.000 0.987 126 K CB 0.133 32.625 32.500 -0.014 0.000 0.779 126 K HN 0.174 nan 8.250 nan 0.000 0.484 127 L N 0.848 122.069 121.223 -0.004 0.000 2.554 127 L HA 0.086 4.435 4.340 0.015 0.000 0.225 127 L C 2.278 179.155 176.870 0.013 0.000 1.104 127 L CA 0.187 55.025 54.840 -0.004 0.000 0.866 127 L CB -0.022 42.029 42.059 -0.013 0.000 1.047 127 L HN 0.282 nan 8.230 nan 0.000 0.468 128 E N 0.838 121.051 120.200 0.022 0.000 2.097 128 E HA -0.271 4.088 4.350 0.015 0.000 0.196 128 E C 1.603 178.235 176.600 0.052 0.000 1.000 128 E CA 1.727 58.152 56.400 0.042 0.000 0.804 128 E CB 0.203 29.927 29.700 0.040 0.000 0.740 128 E HN 0.471 nan 8.360 nan 0.000 0.454 129 N N 0.193 118.916 118.700 0.039 0.000 2.216 129 N HA -0.083 4.666 4.740 0.015 0.000 0.183 129 N C 1.715 177.255 175.510 0.049 0.000 1.017 129 N CA 0.709 53.784 53.050 0.043 0.000 0.861 129 N CB -0.254 38.251 38.487 0.030 0.000 0.986 129 N HN 0.144 nan 8.380 nan 0.000 0.428 130 R N 1.131 121.652 120.500 0.036 0.000 2.103 130 R HA -0.026 4.323 4.340 0.015 0.000 0.242 130 R C 2.253 178.593 176.300 0.067 0.000 1.142 130 R CA 0.670 56.792 56.100 0.036 0.000 0.960 130 R CB -0.962 29.343 30.300 0.009 0.000 0.858 130 R HN 0.360 nan 8.270 nan 0.000 0.439 131 I N 0.878 121.493 120.570 0.075 0.000 2.163 131 I HA -0.303 3.877 4.170 0.015 0.000 0.240 131 I C 2.788 179.080 176.117 0.292 0.000 1.081 131 I CA 1.386 62.767 61.300 0.135 0.000 1.353 131 I CB -0.381 37.674 38.000 0.092 0.000 1.054 131 I HN 0.121 nan 8.210 nan 0.000 0.407 132 Q N 1.635 121.557 119.800 0.204 0.000 2.045 132 Q HA -0.312 4.037 4.340 0.015 0.000 0.206 132 Q C 2.038 178.126 176.000 0.146 0.000 0.991 132 Q CA 2.416 58.323 55.803 0.173 0.000 0.851 132 Q CB -0.406 28.399 28.738 0.113 0.000 0.911 132 Q HN 0.473 nan 8.270 nan 0.000 0.418 133 E N -0.715 119.553 120.200 0.114 0.000 2.086 133 E HA -0.254 4.105 4.350 0.015 0.000 0.200 133 E C 1.918 178.587 176.600 0.116 0.000 1.012 133 E CA 1.532 57.986 56.400 0.091 0.000 0.812 133 E CB -0.288 29.452 29.700 0.066 0.000 0.743 133 E HN 0.443 nan 8.360 nan 0.000 0.453 134 L N 0.749 122.071 121.223 0.165 0.000 2.027 134 L HA -0.055 4.294 4.340 0.015 0.000 0.206 134 L C 2.335 179.355 176.870 0.250 0.000 1.074 134 L CA 2.159 57.120 54.840 0.201 0.000 0.745 134 L CB -0.823 41.360 42.059 0.206 0.000 0.898 134 L HN 0.209 nan 8.230 nan 0.000 0.433 135 A N -0.972 122.032 122.820 0.307 0.000 1.873 135 A HA -0.290 4.039 4.320 0.015 0.000 0.218 135 A C 2.419 180.067 177.584 0.107 0.000 1.193 135 A CA 2.134 54.224 52.037 0.089 0.000 0.629 135 A CB -1.583 17.357 19.000 -0.099 0.000 0.826 135 A HN 0.642 nan 8.150 nan 0.000 0.447 136 C N -1.310 118.036 119.300 0.077 0.000 2.398 136 C HA -0.105 4.364 4.460 0.015 0.000 0.276 136 C C 3.243 178.251 174.990 0.030 0.000 1.222 136 C CA 1.386 60.422 59.018 0.030 0.000 1.746 136 C CB -1.397 26.359 27.740 0.027 0.000 2.039 136 C HN 0.691 nan 8.230 nan 0.000 0.470 137 S N 0.365 116.099 115.700 0.058 0.000 2.359 137 S HA -0.172 4.307 4.470 0.015 0.000 0.222 137 S C 1.727 176.363 174.600 0.061 0.000 1.038 137 S CA 1.799 60.031 58.200 0.053 0.000 1.051 137 S CB -0.396 62.843 63.200 0.063 0.000 0.944 137 S HN 0.572 nan 8.310 nan 0.000 0.433 138 L N 0.755 122.040 121.223 0.104 0.000 2.012 138 L HA -0.137 4.212 4.340 0.015 0.000 0.210 138 L C 2.390 179.330 176.870 0.117 0.000 1.073 138 L CA 1.483 56.407 54.840 0.140 0.000 0.748 138 L CB -0.592 41.588 42.059 0.201 0.000 0.891 138 L HN 0.373 nan 8.230 nan 0.000 0.431 139 I N -0.618 119.991 120.570 0.064 0.000 2.179 139 I HA -0.261 3.918 4.170 0.015 0.000 0.242 139 I C 2.657 178.658 176.117 -0.194 0.000 1.088 139 I CA 1.051 62.249 61.300 -0.171 0.000 1.357 139 I CB -0.289 37.517 38.000 -0.324 0.000 1.051 139 I HN 0.242 nan 8.210 nan 0.000 0.409 140 E N 0.833 120.968 120.200 -0.108 0.000 2.058 140 E HA -0.234 4.125 4.350 0.015 0.000 0.194 140 E C 2.274 178.856 176.600 -0.030 0.000 0.997 140 E CA 1.825 58.179 56.400 -0.078 0.000 0.801 140 E CB -0.406 29.268 29.700 -0.043 0.000 0.746 140 E HN 0.279 nan 8.360 nan 0.000 0.450 141 S N -0.675 115.026 115.700 0.002 0.000 2.359 141 S HA -0.151 4.328 4.470 0.015 0.000 0.223 141 S C 1.986 176.619 174.600 0.056 0.000 1.039 141 S CA 1.544 59.763 58.200 0.031 0.000 1.042 141 S CB -0.384 62.843 63.200 0.045 0.000 0.915 141 S HN 0.361 nan 8.310 nan 0.000 0.439 142 L N 0.964 122.232 121.223 0.075 0.000 2.093 142 L HA -0.065 4.284 4.340 0.015 0.000 0.208 142 L C 2.826 179.858 176.870 0.270 0.000 1.085 142 L CA 1.407 56.347 54.840 0.167 0.000 0.755 142 L CB -0.652 41.533 42.059 0.209 0.000 0.904 142 L HN 0.357 nan 8.230 nan 0.000 0.435 143 R N 0.713 121.274 120.500 0.103 0.000 2.162 143 R HA -0.212 4.137 4.340 0.015 0.000 0.245 143 R C -0.493 176.025 176.300 0.362 0.000 1.129 143 R CA 2.545 58.730 56.100 0.142 0.000 0.940 143 R CB -1.354 28.891 30.300 -0.092 0.000 0.875 143 R HN 0.275 nan 8.270 nan 0.000 0.437 144 P HA -0.106 nan 4.420 nan 0.000 0.226 144 P C 0.428 177.754 177.300 0.043 0.000 1.153 144 P CA 1.266 64.429 63.100 0.105 0.000 0.777 144 P CB -0.087 31.643 31.700 0.051 0.000 0.794 145 Q N -0.463 119.356 119.800 0.031 0.000 2.291 145 Q HA 0.033 4.382 4.340 0.015 0.000 0.205 145 Q C 1.591 177.399 176.000 -0.320 0.000 0.970 145 Q CA 0.970 56.717 55.803 -0.093 0.000 0.876 145 Q CB -0.640 28.065 28.738 -0.055 0.000 0.935 145 Q HN 0.275 nan 8.270 nan 0.000 0.455 146 G N 1.535 109.978 108.800 -0.595 0.000 2.153 146 G HA2 -0.314 3.655 3.960 0.015 0.000 0.252 146 G HA3 -0.314 3.655 3.960 0.015 0.000 0.252 146 G C -0.097 173.884 174.900 -1.532 0.000 0.994 146 G CA 0.772 45.140 45.100 -1.221 0.000 0.698 146 G HN 0.481 nan 8.290 nan 0.000 0.521 147 Q N -2.005 116.845 119.800 -1.583 0.000 2.848 147 Q HA 0.577 4.926 4.340 0.015 0.000 0.288 147 Q C -0.392 175.421 176.000 -0.312 0.000 0.907 147 Q CA -0.728 54.526 55.803 -0.916 0.000 0.792 147 Q CB 1.124 29.624 28.738 -0.397 0.000 1.534 147 Q HN 1.454 nan 8.270 nan 0.000 0.419 148 C N -0.679 118.664 119.300 0.072 0.000 3.320 148 C HA 0.659 5.128 4.460 0.015 0.000 0.335 148 C C -1.454 173.658 174.990 0.204 0.000 1.430 148 C CA -0.869 58.281 59.018 0.221 0.000 1.271 148 C CB 1.439 29.445 27.740 0.443 0.000 1.609 148 C HN 0.876 nan 8.230 nan 0.000 0.457 149 N N 1.098 119.900 118.700 0.170 0.000 2.678 149 N HA 0.236 4.985 4.740 0.015 0.000 0.231 149 N C 0.169 175.785 175.510 0.177 0.000 1.038 149 N CA -0.291 52.846 53.050 0.146 0.000 0.932 149 N CB 0.830 39.368 38.487 0.086 0.000 1.176 149 N HN 0.756 nan 8.380 nan 0.000 0.511 150 F N 2.901 122.902 119.950 0.085 0.000 2.120 150 F HA -0.284 4.252 4.527 0.015 0.000 0.300 150 F C 2.538 178.376 175.800 0.064 0.000 1.095 150 F CA 1.944 59.982 58.000 0.062 0.000 1.249 150 F CB -0.196 38.765 39.000 -0.065 0.000 0.995 150 F HN 0.411 nan 8.300 nan 0.000 0.480 151 T N -1.533 113.041 114.554 0.033 0.000 2.708 151 T HA -0.252 4.107 4.350 0.015 0.000 0.266 151 T C 1.636 176.279 174.700 -0.096 0.000 1.037 151 T CA 1.657 63.724 62.100 -0.056 0.000 1.146 151 T CB -0.847 68.023 68.868 0.003 0.000 0.865 151 T HN 0.607 nan 8.240 nan 0.000 0.435 152 E N 1.212 121.389 120.200 -0.039 0.000 2.158 152 E HA -0.048 4.311 4.350 0.015 0.000 0.191 152 E C 1.520 178.102 176.600 -0.030 0.000 0.982 152 E CA 1.011 57.395 56.400 -0.026 0.000 0.823 152 E CB -0.120 29.584 29.700 0.007 0.000 0.766 152 E HN 0.519 nan 8.360 nan 0.000 0.468 153 D N -0.904 119.485 120.400 -0.019 0.000 2.346 153 D HA 0.008 4.658 4.640 0.015 0.000 0.206 153 D C 0.802 177.129 176.300 0.045 0.000 1.001 153 D CA 0.647 54.672 54.000 0.041 0.000 0.871 153 D CB 0.335 41.207 40.800 0.120 0.000 0.943 153 D HN 0.236 nan 8.370 nan 0.000 0.518 154 Y N 0.057 120.180 120.300 -0.295 0.000 3.147 154 Y HA 0.319 4.878 4.550 0.015 0.000 0.219 154 Y C 2.008 177.684 175.900 -0.374 0.000 1.021 154 Y CA 0.554 58.444 58.100 -0.349 0.000 1.440 154 Y CB -0.129 38.064 38.460 -0.444 0.000 1.472 154 Y HN -0.151 nan 8.280 nan 0.000 0.408 155 A N 0.792 123.289 122.820 -0.540 0.000 1.978 155 A HA -0.171 4.158 4.320 0.015 0.000 0.220 155 A C 1.719 179.241 177.584 -0.102 0.000 1.170 155 A CA 2.272 54.163 52.037 -0.242 0.000 0.636 155 A CB -0.541 18.335 19.000 -0.206 0.000 0.810 155 A HN 0.699 nan 8.150 nan 0.000 0.448 156 E N -0.758 119.367 120.200 -0.126 0.000 2.024 156 E HA -0.064 4.295 4.350 0.015 0.000 0.190 156 E C -0.627 175.923 176.600 -0.084 0.000 0.974 156 E CA 0.726 57.079 56.400 -0.078 0.000 0.810 156 E CB -0.499 29.166 29.700 -0.058 0.000 0.775 156 E HN 0.435 nan 8.360 nan 0.000 0.453 157 P HA -0.185 nan 4.420 nan 0.000 0.218 157 P C 1.278 178.526 177.300 -0.088 0.000 1.149 157 P CA 1.130 64.189 63.100 -0.070 0.000 0.817 157 P CB -0.057 31.615 31.700 -0.048 0.000 0.785 158 F N 2.598 122.341 119.950 -0.345 0.000 2.060 158 F HA -0.014 4.522 4.527 0.015 0.000 0.295 158 F C -0.914 174.777 175.800 -0.183 0.000 1.120 158 F CA 1.553 59.321 58.000 -0.386 0.000 1.205 158 F CB -1.917 36.538 39.000 -0.908 0.000 0.986 158 F HN -0.040 nan 8.300 nan 0.000 0.470 159 P HA -0.123 nan 4.420 nan 0.000 0.216 159 P C 2.122 179.314 177.300 -0.180 0.000 1.153 159 P CA 1.946 64.834 63.100 -0.353 0.000 0.848 159 P CB -0.151 31.473 31.700 -0.126 0.000 0.787 160 I N -0.621 119.888 120.570 -0.102 0.000 2.252 160 I HA -0.193 3.986 4.170 0.015 0.000 0.245 160 I C 2.517 178.642 176.117 0.014 0.000 1.102 160 I CA 1.327 62.618 61.300 -0.015 0.000 1.385 160 I CB -0.482 37.507 38.000 -0.019 0.000 1.064 160 I HN -0.130 nan 8.210 nan 0.000 0.414 161 R N 0.441 120.915 120.500 -0.043 0.000 2.115 161 R HA -0.095 4.254 4.340 0.015 0.000 0.230 161 R C 2.214 178.486 176.300 -0.046 0.000 1.111 161 R CA 1.010 57.093 56.100 -0.029 0.000 0.976 161 R CB -0.187 30.095 30.300 -0.031 0.000 0.870 161 R HN 0.300 nan 8.270 nan 0.000 0.445 162 I N 0.357 120.870 120.570 -0.096 0.000 2.202 162 I HA -0.250 3.929 4.170 0.015 0.000 0.242 162 I C 2.219 178.308 176.117 -0.046 0.000 1.091 162 I CA 1.238 62.477 61.300 -0.102 0.000 1.368 162 I CB -0.895 36.987 38.000 -0.196 0.000 1.058 162 I HN 0.046 nan 8.210 nan 0.000 0.410 163 F N 1.669 121.551 119.950 -0.112 0.000 2.102 163 F HA -0.254 4.282 4.527 0.016 0.000 0.298 163 F C 2.581 178.353 175.800 -0.047 0.000 1.105 163 F CA 1.653 59.608 58.000 -0.075 0.000 1.239 163 F CB -0.149 38.807 39.000 -0.072 0.000 0.991 163 F HN -0.076 nan 8.300 nan 0.000 0.474 164 M N -0.219 119.363 119.600 -0.030 0.000 2.117 164 M HA -0.163 4.326 4.480 0.015 0.000 0.262 164 M C 2.310 178.522 176.300 -0.147 0.000 1.065 164 M CA 1.297 56.547 55.300 -0.084 0.000 1.114 164 M CB -1.712 30.907 32.600 0.032 0.000 1.361 164 M HN 0.378 nan 8.290 nan 0.000 0.408 165 L N 0.947 122.104 121.223 -0.111 0.000 1.990 165 L HA -0.198 4.151 4.340 0.015 0.000 0.213 165 L C 2.360 179.134 176.870 -0.159 0.000 1.072 165 L CA 1.781 56.558 54.840 -0.106 0.000 0.755 165 L CB -1.091 40.921 42.059 -0.077 0.000 0.889 165 L HN 0.309 nan 8.230 nan 0.000 0.432 166 L N -0.792 120.295 121.223 -0.227 0.000 2.042 166 L HA -0.156 4.194 4.340 0.015 0.000 0.210 166 L C 2.243 178.918 176.870 -0.325 0.000 1.076 166 L CA 1.648 56.332 54.840 -0.260 0.000 0.749 166 L CB -0.387 41.500 42.059 -0.286 0.000 0.893 166 L HN 0.397 nan 8.230 nan 0.000 0.432 167 A N -0.745 121.776 122.820 -0.498 0.000 2.208 167 A HA 0.227 4.556 4.320 0.015 0.000 0.209 167 A C 1.477 178.945 177.584 -0.193 0.000 1.161 167 A CA 0.617 52.406 52.037 -0.414 0.000 0.782 167 A CB -0.558 18.061 19.000 -0.634 0.000 0.816 167 A HN 0.703 nan 8.150 nan 0.000 0.477 168 G N -0.626 108.082 108.800 -0.153 0.000 2.272 168 G HA2 -0.196 3.773 3.960 0.015 0.000 0.280 168 G HA3 -0.196 3.773 3.960 0.015 0.000 0.280 168 G C -0.217 174.659 174.900 -0.040 0.000 1.067 168 G CA 0.534 45.585 45.100 -0.080 0.000 0.902 168 G HN 0.511 nan 8.290 nan 0.000 0.500 169 L N -0.620 120.590 121.223 -0.022 0.000 2.362 169 L HA 0.514 4.863 4.340 0.015 0.000 0.271 169 L C -2.084 174.821 176.870 0.058 0.000 1.002 169 L CA -2.586 52.286 54.840 0.054 0.000 0.818 169 L CB 2.129 44.268 42.059 0.134 0.000 1.298 169 L HN -0.146 nan 8.230 nan 0.000 0.420 170 P HA 0.006 nan 4.420 nan 0.000 0.261 170 P C 0.233 177.573 177.300 0.068 0.000 1.183 170 P CA 0.132 63.271 63.100 0.065 0.000 0.761 170 P CB 0.518 32.264 31.700 0.078 0.000 0.785 171 E N 2.403 122.628 120.200 0.043 0.000 2.267 171 E HA -0.247 4.112 4.350 0.015 0.000 0.197 171 E C 1.383 178.009 176.600 0.042 0.000 0.998 171 E CA 1.071 57.494 56.400 0.038 0.000 0.830 171 E CB 0.120 29.834 29.700 0.023 0.000 0.751 171 E HN 0.679 nan 8.360 nan 0.000 0.491 172 E N 0.488 120.716 120.200 0.047 0.000 2.358 172 E HA -0.139 4.220 4.350 0.015 0.000 0.195 172 E C 0.833 177.470 176.600 0.061 0.000 1.010 172 E CA 0.720 57.147 56.400 0.045 0.000 0.856 172 E CB 0.103 29.826 29.700 0.037 0.000 0.795 172 E HN 0.095 nan 8.360 nan 0.000 0.504 173 D N 1.226 121.677 120.400 0.086 0.000 2.347 173 D HA 0.026 4.675 4.640 0.015 0.000 0.215 173 D C 1.822 178.156 176.300 0.056 0.000 0.976 173 D CA 0.293 54.356 54.000 0.104 0.000 0.884 173 D CB -0.049 40.863 40.800 0.187 0.000 0.915 173 D HN 0.300 nan 8.370 nan 0.000 0.526 174 I N 1.446 122.044 120.570 0.046 0.000 2.113 174 I HA -0.269 3.910 4.170 0.015 0.000 0.242 174 I C -0.549 175.583 176.117 0.025 0.000 1.064 174 I CA 1.476 62.791 61.300 0.025 0.000 1.320 174 I CB -1.517 36.497 38.000 0.023 0.000 1.028 174 I HN 0.051 nan 8.210 nan 0.000 0.406 175 P HA -0.174 nan 4.420 nan 0.000 0.217 175 P C 1.473 178.834 177.300 0.102 0.000 1.150 175 P CA 1.567 64.704 63.100 0.062 0.000 0.832 175 P CB -0.100 31.632 31.700 0.053 0.000 0.787 176 H N -0.391 118.676 119.070 -0.004 0.000 2.357 176 H HA 0.002 4.567 4.556 0.015 0.000 0.301 176 H C 1.781 177.097 175.328 -0.020 0.000 1.082 176 H CA 1.342 57.389 56.048 -0.001 0.000 1.342 176 H CB -0.964 28.777 29.762 -0.034 0.000 1.389 176 H HN -0.043 nan 8.280 nan 0.000 0.511 177 L N -0.152 120.981 121.223 -0.149 0.000 2.056 177 L HA -0.120 4.229 4.340 0.015 0.000 0.207 177 L C 2.523 179.280 176.870 -0.189 0.000 1.078 177 L CA 1.609 56.287 54.840 -0.269 0.000 0.749 177 L CB -0.365 41.547 42.059 -0.244 0.000 0.901 177 L HN 0.200 nan 8.230 nan 0.000 0.433 178 K N -0.170 120.171 120.400 -0.097 0.000 2.057 178 K HA -0.242 4.087 4.320 0.015 0.000 0.206 178 K C 2.144 178.699 176.600 -0.074 0.000 1.050 178 K CA 1.478 57.720 56.287 -0.074 0.000 0.935 178 K CB -0.629 31.855 32.500 -0.027 0.000 0.715 178 K HN 0.161 nan 8.250 nan 0.000 0.439 179 Y N 1.064 121.294 120.300 -0.117 0.000 2.053 179 Y HA -0.256 4.303 4.550 0.015 0.000 0.277 179 Y C 1.688 177.501 175.900 -0.145 0.000 1.159 179 Y CA 2.226 60.263 58.100 -0.107 0.000 1.125 179 Y CB -0.392 38.020 38.460 -0.079 0.000 0.969 179 Y HN 0.038 nan 8.280 nan 0.000 0.492 180 L N -0.893 120.176 121.223 -0.258 0.000 2.013 180 L HA -0.317 4.033 4.340 0.015 0.000 0.212 180 L C 2.405 179.090 176.870 -0.309 0.000 1.073 180 L CA 2.058 56.702 54.840 -0.325 0.000 0.753 180 L CB -1.137 40.721 42.059 -0.335 0.000 0.890 180 L HN 0.271 nan 8.230 nan 0.000 0.432 181 T N -0.760 113.649 114.554 -0.241 0.000 2.665 181 T HA -0.212 4.147 4.350 0.015 0.000 0.268 181 T C 1.422 176.039 174.700 -0.139 0.000 1.035 181 T CA 1.784 63.784 62.100 -0.166 0.000 1.151 181 T CB -0.285 68.498 68.868 -0.142 0.000 0.862 181 T HN 0.326 nan 8.240 nan 0.000 0.438 182 D N 0.768 121.055 120.400 -0.187 0.000 2.218 182 D HA -0.053 4.596 4.640 0.015 0.000 0.204 182 D C 2.313 178.506 176.300 -0.179 0.000 0.976 182 D CA 0.643 54.551 54.000 -0.153 0.000 0.853 182 D CB -0.227 40.467 40.800 -0.177 0.000 0.939 182 D HN 0.267 nan 8.370 nan 0.000 0.481 183 Q N -0.618 118.996 119.800 -0.309 0.000 2.369 183 Q HA 0.081 4.430 4.340 0.015 0.000 0.206 183 Q C 1.889 177.816 176.000 -0.122 0.000 0.963 183 Q CA 0.452 56.093 55.803 -0.270 0.000 0.894 183 Q CB -0.096 28.421 28.738 -0.368 0.000 0.965 183 Q HN 0.429 nan 8.270 nan 0.000 0.475 184 M N -0.572 118.980 119.600 -0.080 0.000 2.510 184 M HA -0.020 4.469 4.480 0.015 0.000 0.256 184 M C 1.431 177.967 176.300 0.393 0.000 1.132 184 M CA 1.255 56.612 55.300 0.096 0.000 1.105 184 M CB 0.356 32.922 32.600 -0.056 0.000 1.375 184 M HN 0.231 nan 8.290 nan 0.000 0.477 185 T N -2.739 111.948 114.554 0.221 0.000 3.019 185 T HA 0.227 4.586 4.350 0.015 0.000 0.247 185 T C 0.923 175.768 174.700 0.242 0.000 0.992 185 T CA -0.255 61.977 62.100 0.220 0.000 1.036 185 T CB 0.268 69.224 68.868 0.146 0.000 1.063 185 T HN 0.206 nan 8.240 nan 0.000 0.476 186 R N 2.356 122.944 120.500 0.147 0.000 2.644 186 R HA 0.355 4.704 4.340 0.015 0.000 0.271 186 R C -3.023 173.290 176.300 0.022 0.000 1.687 186 R CA -1.641 54.550 56.100 0.152 0.000 1.655 186 R CB 1.365 31.743 30.300 0.129 0.000 1.285 186 R HN 0.341 nan 8.270 nan 0.000 0.643 187 P HA -0.037 nan 4.420 nan 0.000 0.265 187 P C -0.237 177.019 177.300 -0.073 0.000 1.193 187 P CA 0.155 63.194 63.100 -0.103 0.000 0.765 187 P CB 0.857 32.472 31.700 -0.143 0.000 0.823 188 D N 1.572 121.943 120.400 -0.048 0.000 2.349 188 D HA 0.053 4.702 4.640 0.015 0.000 0.224 188 D C 1.403 177.705 176.300 0.003 0.000 1.029 188 D CA 0.614 54.616 54.000 0.003 0.000 0.879 188 D CB -0.453 40.380 40.800 0.055 0.000 0.906 188 D HN 0.619 nan 8.370 nan 0.000 0.528 189 G N -0.079 108.709 108.800 -0.020 0.000 2.194 189 G HA2 -0.342 3.627 3.960 0.015 0.000 0.236 189 G HA3 -0.342 3.627 3.960 0.015 0.000 0.236 189 G C 1.209 176.114 174.900 0.008 0.000 0.987 189 G CA 0.680 45.770 45.100 -0.018 0.000 0.635 189 G HN 0.661 nan 8.290 nan 0.000 0.520 190 S N -0.571 115.152 115.700 0.038 0.000 2.470 190 S HA 0.488 4.968 4.470 0.015 0.000 0.225 190 S C 0.995 175.627 174.600 0.054 0.000 1.006 190 S CA 0.956 59.191 58.200 0.059 0.000 0.934 190 S CB 0.002 63.263 63.200 0.102 0.000 0.778 190 S HN 0.534 nan 8.310 nan 0.000 0.517 191 M N 2.638 122.258 119.600 0.033 0.000 2.326 191 M HA 0.343 4.832 4.480 0.015 0.000 0.306 191 M C -0.315 175.976 176.300 -0.014 0.000 1.054 191 M CA -0.657 54.648 55.300 0.009 0.000 0.922 191 M CB 2.287 34.888 32.600 0.001 0.000 1.632 191 M HN 0.189 nan 8.290 nan 0.000 0.436 192 T N -0.955 113.601 114.554 0.002 0.000 2.855 192 T HA 0.066 4.425 4.350 0.015 0.000 0.322 192 T C 0.870 175.588 174.700 0.031 0.000 1.088 192 T CA -0.185 61.933 62.100 0.029 0.000 1.104 192 T CB 0.675 69.571 68.868 0.046 0.000 0.996 192 T HN 0.603 nan 8.240 nan 0.000 0.549 193 F N 2.141 122.069 119.950 -0.036 0.000 2.063 193 F HA -0.177 4.360 4.527 0.016 0.000 0.298 193 F C 2.577 178.323 175.800 -0.090 0.000 1.105 193 F CA 2.438 60.416 58.000 -0.036 0.000 1.215 193 F CB -0.966 38.044 39.000 0.016 0.000 0.972 193 F HN 0.777 nan 8.300 nan 0.000 0.483 194 A N -0.257 122.673 122.820 0.184 0.000 1.902 194 A HA -0.216 4.113 4.320 0.015 0.000 0.217 194 A C 2.055 179.597 177.584 -0.070 0.000 1.181 194 A CA 1.868 53.947 52.037 0.071 0.000 0.623 194 A CB -0.931 18.123 19.000 0.091 0.000 0.818 194 A HN 0.597 nan 8.150 nan 0.000 0.443 195 E N -0.333 119.836 120.200 -0.051 0.000 2.077 195 E HA -0.124 4.235 4.350 0.015 0.000 0.193 195 E C 2.255 178.783 176.600 -0.121 0.000 0.989 195 E CA 1.062 57.428 56.400 -0.058 0.000 0.800 195 E CB -0.262 29.427 29.700 -0.018 0.000 0.746 195 E HN 0.637 nan 8.360 nan 0.000 0.452 196 A N 1.373 124.067 122.820 -0.211 0.000 1.929 196 A HA -0.167 4.162 4.320 0.015 0.000 0.216 196 A C 2.036 179.399 177.584 -0.368 0.000 1.176 196 A CA 1.252 53.125 52.037 -0.273 0.000 0.628 196 A CB -0.260 18.537 19.000 -0.337 0.000 0.816 196 A HN 0.043 nan 8.150 nan 0.000 0.444 197 K N -0.394 119.680 120.400 -0.543 0.000 2.026 197 K HA -0.176 4.153 4.320 0.015 0.000 0.208 197 K C 1.766 178.001 176.600 -0.609 0.000 1.048 197 K CA 1.502 57.375 56.287 -0.689 0.000 0.929 197 K CB -0.125 31.893 32.500 -0.804 0.000 0.713 197 K HN 0.304 nan 8.250 nan 0.000 0.439 198 E N 0.418 120.422 120.200 -0.325 0.000 2.110 198 E HA -0.160 4.199 4.350 0.015 0.000 0.193 198 E C 1.879 178.467 176.600 -0.021 0.000 0.988 198 E CA 1.207 57.538 56.400 -0.117 0.000 0.804 198 E CB -0.253 29.434 29.700 -0.023 0.000 0.745 198 E HN 0.439 nan 8.360 nan 0.000 0.458 199 A N 0.966 123.760 122.820 -0.044 0.000 1.930 199 A HA -0.138 4.191 4.320 0.015 0.000 0.217 199 A C 2.229 179.853 177.584 0.067 0.000 1.175 199 A CA 1.044 53.106 52.037 0.042 0.000 0.627 199 A CB -0.533 18.488 19.000 0.036 0.000 0.815 199 A HN 0.235 nan 8.150 nan 0.000 0.443 200 L N -1.219 119.970 121.223 -0.056 0.000 2.042 200 L HA -0.163 4.186 4.340 0.015 0.000 0.210 200 L C 2.287 179.313 176.870 0.260 0.000 1.076 200 L CA 1.883 56.731 54.840 0.014 0.000 0.749 200 L CB -0.865 41.130 42.059 -0.106 0.000 0.893 200 L HN 0.489 nan 8.230 nan 0.000 0.432 201 Y N -0.538 119.826 120.300 0.107 0.000 2.242 201 Y HA -0.205 4.354 4.550 0.016 0.000 0.291 201 Y C 2.564 178.531 175.900 0.112 0.000 1.137 201 Y CA 1.050 59.213 58.100 0.105 0.000 1.181 201 Y CB -1.162 37.337 38.460 0.066 0.000 0.989 201 Y HN 0.370 nan 8.280 nan 0.000 0.527 202 D N -0.959 119.604 120.400 0.272 0.000 2.182 202 D HA -0.253 4.396 4.640 0.015 0.000 0.201 202 D C 2.114 178.537 176.300 0.205 0.000 0.986 202 D CA 1.173 55.291 54.000 0.197 0.000 0.847 202 D CB -0.347 40.554 40.800 0.169 0.000 0.942 202 D HN 0.388 nan 8.370 nan 0.000 0.467 203 Y N 0.217 120.597 120.300 0.133 0.000 2.206 203 Y HA 0.062 4.622 4.550 0.015 0.000 0.292 203 Y C 1.996 177.956 175.900 0.101 0.000 1.123 203 Y CA 1.195 59.368 58.100 0.121 0.000 1.142 203 Y CB -0.155 38.398 38.460 0.156 0.000 1.006 203 Y HN -0.041 nan 8.280 nan 0.000 0.518 204 L N -0.294 121.077 121.223 0.246 0.000 2.109 204 L HA -0.161 4.188 4.340 0.015 0.000 0.207 204 L C 2.311 179.191 176.870 0.016 0.000 1.086 204 L CA 1.008 55.925 54.840 0.129 0.000 0.760 204 L CB -0.491 41.709 42.059 0.235 0.000 0.910 204 L HN 0.272 nan 8.230 nan 0.000 0.437 205 I N 0.343 120.935 120.570 0.037 0.000 2.151 205 I HA -0.235 3.944 4.170 0.015 0.000 0.243 205 I C -0.296 175.803 176.117 -0.030 0.000 1.080 205 I CA 1.583 62.882 61.300 -0.002 0.000 1.339 205 I CB -1.528 36.480 38.000 0.012 0.000 1.039 205 I HN 0.261 nan 8.210 nan 0.000 0.409 206 P HA -0.081 nan 4.420 nan 0.000 0.221 206 P C 1.813 179.069 177.300 -0.073 0.000 1.150 206 P CA 1.496 64.561 63.100 -0.058 0.000 0.800 206 P CB -0.071 31.588 31.700 -0.069 0.000 0.787 207 I N -0.991 119.517 120.570 -0.103 0.000 2.286 207 I HA -0.154 4.025 4.170 0.015 0.000 0.245 207 I C 2.493 178.575 176.117 -0.058 0.000 1.104 207 I CA 1.083 62.322 61.300 -0.101 0.000 1.397 207 I CB -0.570 37.339 38.000 -0.153 0.000 1.072 207 I HN -0.176 nan 8.210 nan 0.000 0.417 208 I N 0.968 121.512 120.570 -0.043 0.000 2.179 208 I HA -0.294 3.885 4.170 0.015 0.000 0.242 208 I C 2.680 178.781 176.117 -0.028 0.000 1.088 208 I CA 1.488 62.772 61.300 -0.027 0.000 1.357 208 I CB -0.236 37.751 38.000 -0.022 0.000 1.051 208 I HN 0.231 nan 8.210 nan 0.000 0.409 209 E N 1.109 121.291 120.200 -0.030 0.000 2.051 209 E HA -0.312 4.047 4.350 0.015 0.000 0.192 209 E C 2.125 178.710 176.600 -0.026 0.000 0.991 209 E CA 1.703 58.088 56.400 -0.026 0.000 0.799 209 E CB -0.309 29.376 29.700 -0.025 0.000 0.748 209 E HN 0.484 nan 8.360 nan 0.000 0.449 210 Q N -0.187 119.593 119.800 -0.033 0.000 2.226 210 Q HA -0.131 4.218 4.340 0.015 0.000 0.204 210 Q C 1.850 177.832 176.000 -0.030 0.000 0.975 210 Q CA 1.260 57.043 55.803 -0.033 0.000 0.866 210 Q CB 0.014 28.726 28.738 -0.042 0.000 0.915 210 Q HN 0.189 nan 8.270 nan 0.000 0.440 211 R N -0.759 119.723 120.500 -0.030 0.000 2.280 211 R HA 0.131 4.480 4.340 0.015 0.000 0.195 211 R C 1.956 178.244 176.300 -0.020 0.000 0.935 211 R CA 0.173 56.258 56.100 -0.026 0.000 1.033 211 R CB 0.290 30.573 30.300 -0.028 0.000 0.964 211 R HN 0.174 nan 8.270 nan 0.000 0.489 212 R N -0.115 120.374 120.500 -0.019 0.000 2.161 212 R HA 0.011 4.360 4.340 0.015 0.000 0.213 212 R C 1.812 178.103 176.300 -0.015 0.000 1.055 212 R CA 0.651 56.742 56.100 -0.015 0.000 0.996 212 R CB 0.228 30.520 30.300 -0.013 0.000 0.901 212 R HN 0.086 nan 8.270 nan 0.000 0.456 213 Q N 0.796 120.586 119.800 -0.017 0.000 2.096 213 Q HA 0.005 4.354 4.340 0.015 0.000 0.197 213 Q C 0.076 176.067 176.000 -0.016 0.000 0.964 213 Q CA 1.363 57.157 55.803 -0.016 0.000 0.838 213 Q CB 0.338 29.066 28.738 -0.017 0.000 0.906 213 Q HN 0.169 nan 8.270 nan 0.000 0.444 214 K N 0.966 121.356 120.400 -0.018 0.000 2.701 214 K HA 0.375 4.704 4.320 0.015 0.000 0.212 214 K C -2.660 173.929 176.600 -0.019 0.000 1.035 214 K CA -1.488 54.789 56.287 -0.017 0.000 1.048 214 K CB 1.689 34.178 32.500 -0.018 0.000 1.234 214 K HN -0.089 nan 8.250 nan 0.000 0.540 215 P HA 0.051 nan 4.420 nan 0.000 0.271 215 P C 0.138 177.425 177.300 -0.021 0.000 1.216 215 P CA -0.104 62.984 63.100 -0.019 0.000 0.771 215 P CB 1.143 32.834 31.700 -0.017 0.000 0.864 216 G N 0.667 109.452 108.800 -0.024 0.000 2.857 216 G HA2 0.456 4.425 3.960 0.015 0.000 0.217 216 G HA3 0.456 4.425 3.960 0.015 0.000 0.217 216 G C 0.267 175.150 174.900 -0.028 0.000 1.357 216 G CA -0.329 44.756 45.100 -0.026 0.000 1.033 216 G HN 0.431 nan 8.290 nan 0.000 0.571 217 T N -1.436 113.100 114.554 -0.031 0.000 3.134 217 T HA 0.207 4.566 4.350 0.015 0.000 0.260 217 T C 0.371 175.045 174.700 -0.044 0.000 1.027 217 T CA 0.134 62.214 62.100 -0.033 0.000 0.913 217 T CB -0.308 68.542 68.868 -0.029 0.000 1.046 217 T HN 0.592 nan 8.240 nan 0.000 0.553 218 D N 0.815 121.184 120.400 -0.051 0.000 2.383 218 D HA 0.374 5.023 4.640 0.015 0.000 0.248 218 D C 1.466 177.724 176.300 -0.070 0.000 1.170 218 D CA -0.263 53.693 54.000 -0.073 0.000 0.977 218 D CB 1.540 42.292 40.800 -0.080 0.000 1.120 218 D HN 0.066 nan 8.370 nan 0.000 0.481 219 A N 1.309 124.070 122.820 -0.098 0.000 1.917 219 A HA -0.190 4.139 4.320 0.015 0.000 0.219 219 A C 2.355 179.913 177.584 -0.042 0.000 1.182 219 A CA 1.352 53.342 52.037 -0.078 0.000 0.633 219 A CB -0.851 18.072 19.000 -0.128 0.000 0.819 219 A HN 0.667 nan 8.150 nan 0.000 0.448 220 I N -0.359 120.183 120.570 -0.047 0.000 2.226 220 I HA -0.219 3.960 4.170 0.015 0.000 0.245 220 I C 2.698 178.805 176.117 -0.016 0.000 1.100 220 I CA 1.414 62.704 61.300 -0.016 0.000 1.374 220 I CB -0.240 37.754 38.000 -0.010 0.000 1.057 220 I HN 0.227 nan 8.210 nan 0.000 0.413 221 S N 0.790 116.475 115.700 -0.026 0.000 2.370 221 S HA -0.148 4.332 4.470 0.015 0.000 0.226 221 S C 2.011 176.603 174.600 -0.015 0.000 1.033 221 S CA 1.407 59.594 58.200 -0.021 0.000 1.011 221 S CB -0.352 62.832 63.200 -0.026 0.000 0.852 221 S HN 0.334 nan 8.310 nan 0.000 0.457 222 I N 0.874 121.434 120.570 -0.016 0.000 2.252 222 I HA -0.127 4.052 4.170 0.015 0.000 0.245 222 I C 2.187 178.305 176.117 0.003 0.000 1.102 222 I CA 0.796 62.090 61.300 -0.010 0.000 1.385 222 I CB -0.415 37.577 38.000 -0.013 0.000 1.064 222 I HN 0.139 nan 8.210 nan 0.000 0.414 223 V N 1.019 120.938 119.914 0.009 0.000 2.270 223 V HA -0.285 3.844 4.120 0.015 0.000 0.245 223 V C 2.757 178.865 176.094 0.023 0.000 1.043 223 V CA 2.004 64.320 62.300 0.027 0.000 1.014 223 V CB -1.068 30.775 31.823 0.034 0.000 0.645 223 V HN 0.489 nan 8.190 nan 0.000 0.447 224 A N 0.339 123.165 122.820 0.011 0.000 1.948 224 A HA -0.243 4.086 4.320 0.015 0.000 0.220 224 A C 1.812 179.399 177.584 0.005 0.000 1.177 224 A CA 2.198 54.238 52.037 0.006 0.000 0.636 224 A CB -0.546 18.451 19.000 -0.005 0.000 0.815 224 A HN 0.656 nan 8.150 nan 0.000 0.449 225 N N -0.247 118.454 118.700 0.002 0.000 2.235 225 N HA 0.128 4.877 4.740 0.015 0.000 0.209 225 N C 0.723 176.233 175.510 0.001 0.000 1.122 225 N CA 0.597 53.647 53.050 -0.001 0.000 0.845 225 N CB 0.474 38.957 38.487 -0.007 0.000 1.004 225 N HN 0.425 nan 8.380 nan 0.000 0.499 226 G N 0.139 108.944 108.800 0.009 0.000 2.621 226 G HA2 0.261 4.230 3.960 0.015 0.000 0.271 226 G HA3 0.261 4.230 3.960 0.015 0.000 0.271 226 G C -0.134 174.767 174.900 0.001 0.000 1.236 226 G CA -0.208 44.896 45.100 0.007 0.000 0.958 226 G HN 0.037 nan 8.290 nan 0.000 0.512 227 Q N -1.333 118.459 119.800 -0.013 0.000 2.377 227 Q HA 0.510 4.859 4.340 0.015 0.000 0.271 227 Q C -1.281 174.680 176.000 -0.064 0.000 1.077 227 Q CA -0.753 55.031 55.803 -0.033 0.000 0.820 227 Q CB 2.850 31.567 28.738 -0.035 0.000 1.347 227 Q HN 0.260 nan 8.270 nan 0.000 0.444 228 V N 2.647 122.499 119.914 -0.103 0.000 2.357 228 V HA 0.168 4.297 4.120 0.015 0.000 0.281 228 V C -0.344 175.627 176.094 -0.205 0.000 1.015 228 V CA -0.899 61.270 62.300 -0.218 0.000 0.827 228 V CB 0.961 32.574 31.823 -0.351 0.000 1.018 228 V HN 0.803 nan 8.190 nan 0.000 0.432 229 N N 4.060 122.652 118.700 -0.180 0.000 2.699 229 N HA -0.215 4.534 4.740 0.015 0.000 0.256 229 N C 1.274 176.728 175.510 -0.094 0.000 0.993 229 N CA 1.779 54.750 53.050 -0.131 0.000 0.759 229 N CB -0.931 37.469 38.487 -0.145 0.000 0.906 229 N HN 1.505 nan 8.380 nan 0.000 0.541 230 G N -1.743 107.011 108.800 -0.076 0.000 2.179 230 G HA2 -0.370 3.599 3.960 0.015 0.000 0.260 230 G HA3 -0.370 3.599 3.960 0.015 0.000 0.260 230 G C 0.077 174.949 174.900 -0.046 0.000 0.977 230 G CA 0.882 45.950 45.100 -0.054 0.000 0.641 230 G HN 0.899 nan 8.290 nan 0.000 0.533 231 R N -0.637 119.831 120.500 -0.054 0.000 2.854 231 R HA 0.822 5.171 4.340 0.015 0.000 0.271 231 R C -3.256 173.025 176.300 -0.032 0.000 0.996 231 R CA -2.621 53.456 56.100 -0.038 0.000 0.961 231 R CB 0.298 30.577 30.300 -0.035 0.000 1.182 231 R HN 0.080 nan 8.270 nan 0.000 0.479 232 P HA 0.145 nan 4.420 nan 0.000 0.275 232 P C -0.367 176.940 177.300 0.011 0.000 1.228 232 P CA -0.446 62.651 63.100 -0.005 0.000 0.786 232 P CB 0.552 32.252 31.700 -0.001 0.000 0.927 233 I N 2.123 122.708 120.570 0.027 0.000 2.588 233 I HA 0.049 4.228 4.170 0.015 0.000 0.283 233 I C 0.769 176.917 176.117 0.052 0.000 1.119 233 I CA 0.048 61.389 61.300 0.069 0.000 1.419 233 I CB 0.608 38.664 38.000 0.093 0.000 1.394 233 I HN 0.430 nan 8.210 nan 0.000 0.562 234 T N 2.588 117.180 114.554 0.063 0.000 2.860 234 T HA 0.111 4.471 4.350 0.015 0.000 0.299 234 T C 1.199 175.909 174.700 0.016 0.000 1.045 234 T CA -0.331 61.789 62.100 0.033 0.000 1.071 234 T CB 1.327 70.213 68.868 0.031 0.000 0.985 234 T HN 0.693 nan 8.240 nan 0.000 0.537 235 S N 0.826 116.524 115.700 -0.004 0.000 2.365 235 S HA -0.179 4.300 4.470 0.015 0.000 0.225 235 S C 1.718 176.287 174.600 -0.052 0.000 1.039 235 S CA 1.798 59.984 58.200 -0.024 0.000 1.033 235 S CB -0.724 62.460 63.200 -0.026 0.000 0.887 235 S HN 0.994 nan 8.310 nan 0.000 0.447 236 D N 0.773 121.139 120.400 -0.056 0.000 2.117 236 D HA -0.134 4.515 4.640 0.015 0.000 0.197 236 D C 1.918 178.153 176.300 -0.109 0.000 0.987 236 D CA 1.350 55.291 54.000 -0.100 0.000 0.829 236 D CB -0.122 40.637 40.800 -0.069 0.000 0.961 236 D HN 0.492 nan 8.370 nan 0.000 0.460 237 E N 0.038 120.208 120.200 -0.050 0.000 2.051 237 E HA -0.155 4.204 4.350 0.015 0.000 0.192 237 E C 2.238 178.813 176.600 -0.042 0.000 0.991 237 E CA 0.964 57.334 56.400 -0.049 0.000 0.799 237 E CB -0.243 29.495 29.700 0.063 0.000 0.748 237 E HN 0.380 nan 8.360 nan 0.000 0.449 238 A N 2.072 124.887 122.820 -0.009 0.000 1.892 238 A HA -0.306 4.023 4.320 0.015 0.000 0.218 238 A C 2.110 179.674 177.584 -0.033 0.000 1.188 238 A CA 2.031 54.066 52.037 -0.003 0.000 0.631 238 A CB -0.554 18.447 19.000 0.002 0.000 0.822 238 A HN 0.143 nan 8.150 nan 0.000 0.447 239 K N -0.361 119.983 120.400 -0.094 0.000 2.026 239 K HA -0.185 4.144 4.320 0.015 0.000 0.208 239 K C 2.165 178.680 176.600 -0.142 0.000 1.048 239 K CA 1.624 57.814 56.287 -0.162 0.000 0.929 239 K CB -0.223 32.074 32.500 -0.338 0.000 0.713 239 K HN 0.456 nan 8.250 nan 0.000 0.439 240 R N 0.044 120.452 120.500 -0.153 0.000 2.148 240 R HA -0.059 4.290 4.340 0.015 0.000 0.227 240 R C 2.356 178.716 176.300 0.100 0.000 1.103 240 R CA 1.489 57.623 56.100 0.057 0.000 0.983 240 R CB -0.210 30.087 30.300 -0.006 0.000 0.874 240 R HN 0.340 nan 8.270 nan 0.000 0.451 241 M N -0.248 119.350 119.600 -0.004 0.000 2.160 241 M HA -0.124 4.365 4.480 0.015 0.000 0.264 241 M C 1.957 178.238 176.300 -0.032 0.000 1.073 241 M CA 1.508 56.800 55.300 -0.013 0.000 1.142 241 M CB 0.002 32.613 32.600 0.018 0.000 1.358 241 M HN 0.197 nan 8.290 nan 0.000 0.422 242 C N 0.627 119.929 119.300 0.004 0.000 2.413 242 C HA -0.107 4.362 4.460 0.015 0.000 0.276 242 C C 2.759 177.735 174.990 -0.023 0.000 1.248 242 C CA 1.111 60.149 59.018 0.033 0.000 1.742 242 C CB -1.981 25.800 27.740 0.069 0.000 2.017 242 C HN 0.826 nan 8.230 nan 0.000 0.481 243 G N 0.213 108.986 108.800 -0.045 0.000 2.440 243 G HA2 -0.240 3.729 3.960 0.015 0.000 0.218 243 G HA3 -0.240 3.729 3.960 0.015 0.000 0.218 243 G C 1.507 175.867 174.900 -0.901 0.000 1.154 243 G CA 1.133 46.073 45.100 -0.266 0.000 0.767 243 G HN 0.491 nan 8.290 nan 0.000 0.552 244 L N 0.406 121.043 121.223 -0.977 0.000 2.093 244 L HA 0.145 4.494 4.340 0.015 0.000 0.208 244 L C 2.674 179.326 176.870 -0.364 0.000 1.085 244 L CA 1.242 55.603 54.840 -0.798 0.000 0.755 244 L CB -0.375 41.459 42.059 -0.374 0.000 0.904 244 L HN 0.218 nan 8.230 nan 0.000 0.435 245 L N -1.488 119.611 121.223 -0.206 0.000 2.017 245 L HA -0.228 4.121 4.340 0.015 0.000 0.208 245 L C 2.527 179.191 176.870 -0.344 0.000 1.073 245 L CA 0.778 55.571 54.840 -0.078 0.000 0.745 245 L CB -0.748 41.410 42.059 0.165 0.000 0.894 245 L HN 0.286 nan 8.230 nan 0.000 0.432 246 L N -0.348 120.714 121.223 -0.269 0.000 1.989 246 L HA -0.218 4.131 4.340 0.015 0.000 0.211 246 L C 2.654 179.228 176.870 -0.493 0.000 1.071 246 L CA 1.720 56.297 54.840 -0.439 0.000 0.749 246 L CB -0.958 41.018 42.059 -0.138 0.000 0.890 246 L HN 0.119 nan 8.230 nan 0.000 0.431 247 V N 0.143 119.844 119.914 -0.355 0.000 2.255 247 V HA -0.257 3.872 4.120 0.015 0.000 0.247 247 V C 2.677 178.646 176.094 -0.208 0.000 1.051 247 V CA 2.003 64.167 62.300 -0.228 0.000 1.018 247 V CB -1.393 30.365 31.823 -0.109 0.000 0.641 247 V HN 0.588 nan 8.190 nan 0.000 0.445 248 G N -0.204 108.467 108.800 -0.215 0.000 2.442 248 G HA2 -0.163 3.806 3.960 0.015 0.000 0.219 248 G HA3 -0.163 3.806 3.960 0.015 0.000 0.219 248 G C 1.610 176.356 174.900 -0.256 0.000 1.141 248 G CA 0.959 45.964 45.100 -0.159 0.000 0.763 248 G HN 0.616 nan 8.290 nan 0.000 0.554 249 G N 0.302 108.760 108.800 -0.569 0.000 2.422 249 G HA2 -0.028 3.941 3.960 0.015 0.000 0.218 249 G HA3 -0.028 3.941 3.960 0.015 0.000 0.218 249 G C 1.408 176.053 174.900 -0.426 0.000 1.146 249 G CA 0.692 45.333 45.100 -0.764 0.000 0.769 249 G HN 0.364 nan 8.290 nan 0.000 0.547 250 L N -0.699 120.302 121.223 -0.370 0.000 2.693 250 L HA 0.411 4.761 4.340 0.015 0.000 0.235 250 L C 0.522 177.323 176.870 -0.116 0.000 1.127 250 L CA 0.507 55.221 54.840 -0.210 0.000 0.914 250 L CB 0.929 42.864 42.059 -0.207 0.000 1.193 250 L HN 0.087 nan 8.230 nan 0.000 0.502 251 D N -2.562 117.783 120.400 -0.090 0.000 2.848 251 D HA 0.047 4.696 4.640 0.015 0.000 0.303 251 D C 1.165 177.472 176.300 0.011 0.000 1.665 251 D CA 0.952 54.934 54.000 -0.030 0.000 0.807 251 D CB 0.553 41.341 40.800 -0.021 0.000 1.288 251 D HN 0.199 nan 8.370 nan 0.000 0.441 252 T N -3.842 110.721 114.554 0.014 0.000 3.571 252 T HA 0.095 4.454 4.350 0.015 0.000 0.217 252 T C 1.867 176.638 174.700 0.119 0.000 0.925 252 T CA 0.741 62.876 62.100 0.058 0.000 1.376 252 T CB -0.646 68.251 68.868 0.048 0.000 1.375 252 T HN -0.167 nan 8.240 nan 0.000 0.404 253 V N 2.379 122.366 119.914 0.122 0.000 2.380 253 V HA -0.175 3.954 4.120 0.015 0.000 0.251 253 V C 2.963 179.175 176.094 0.196 0.000 1.063 253 V CA 1.740 64.160 62.300 0.200 0.000 1.055 253 V CB -1.078 30.842 31.823 0.161 0.000 0.657 253 V HN 0.440 nan 8.190 nan 0.000 0.455 254 V N 0.915 120.890 119.914 0.102 0.000 2.278 254 V HA -0.329 3.800 4.120 0.015 0.000 0.251 254 V C 2.284 178.416 176.094 0.063 0.000 1.062 254 V CA 2.526 64.864 62.300 0.064 0.000 1.038 254 V CB -0.786 31.040 31.823 0.004 0.000 0.646 254 V HN 0.648 nan 8.190 nan 0.000 0.447 255 N N -0.923 117.820 118.700 0.071 0.000 2.207 255 N HA -0.081 4.668 4.740 0.015 0.000 0.182 255 N C 1.788 177.338 175.510 0.067 0.000 1.020 255 N CA 1.309 54.367 53.050 0.013 0.000 0.858 255 N CB -0.405 38.116 38.487 0.057 0.000 0.991 255 N HN 0.518 nan 8.380 nan 0.000 0.427 256 F N 2.481 122.499 119.950 0.115 0.000 2.120 256 F HA -0.136 4.400 4.527 0.015 0.000 0.300 256 F C 2.154 178.035 175.800 0.135 0.000 1.095 256 F CA 1.166 59.275 58.000 0.181 0.000 1.249 256 F CB -0.212 38.855 39.000 0.112 0.000 0.995 256 F HN -0.081 nan 8.300 nan 0.000 0.480 257 L N -0.746 120.546 121.223 0.115 0.000 2.079 257 L HA -0.279 4.070 4.340 0.015 0.000 0.210 257 L C 2.483 179.338 176.870 -0.025 0.000 1.081 257 L CA 1.531 56.432 54.840 0.101 0.000 0.752 257 L CB -0.920 41.368 42.059 0.381 0.000 0.896 257 L HN 0.095 nan 8.230 nan 0.000 0.433 258 S N -0.707 114.972 115.700 -0.035 0.000 2.387 258 S HA -0.077 4.402 4.470 0.015 0.000 0.226 258 S C 1.745 176.076 174.600 -0.448 0.000 1.026 258 S CA 0.968 59.069 58.200 -0.166 0.000 0.972 258 S CB -0.248 62.867 63.200 -0.143 0.000 0.814 258 S HN 0.203 nan 8.310 nan 0.000 0.477 259 F N 2.304 121.983 119.950 -0.451 0.000 2.075 259 F HA -0.095 4.440 4.527 0.015 0.000 0.297 259 F C 2.788 177.992 175.800 -0.994 0.000 1.113 259 F CA 0.957 58.526 58.000 -0.719 0.000 1.218 259 F CB -1.118 37.471 39.000 -0.684 0.000 0.984 259 F HN 0.090 nan 8.300 nan 0.000 0.472 260 S N -0.162 115.098 115.700 -0.733 0.000 2.353 260 S HA -0.214 4.265 4.470 0.015 0.000 0.222 260 S C 2.143 176.511 174.600 -0.386 0.000 1.035 260 S CA 1.367 59.226 58.200 -0.569 0.000 1.025 260 S CB -0.339 62.553 63.200 -0.512 0.000 0.902 260 S HN 0.190 nan 8.310 nan 0.000 0.440 261 M N 1.314 120.602 119.600 -0.519 0.000 2.117 261 M HA -0.070 4.419 4.480 0.015 0.000 0.262 261 M C 2.228 178.268 176.300 -0.433 0.000 1.065 261 M CA 1.280 56.179 55.300 -0.668 0.000 1.114 261 M CB -1.310 30.419 32.600 -1.451 0.000 1.361 261 M HN 0.441 nan 8.290 nan 0.000 0.408 262 E N -0.261 119.719 120.200 -0.367 0.000 2.070 262 E HA -0.263 4.096 4.350 0.015 0.000 0.197 262 E C 2.039 178.555 176.600 -0.141 0.000 1.004 262 E CA 1.561 57.841 56.400 -0.201 0.000 0.805 262 E CB -0.299 29.327 29.700 -0.123 0.000 0.744 262 E HN 0.440 nan 8.360 nan 0.000 0.451 263 F N 1.026 120.775 119.950 -0.336 0.000 2.126 263 F HA -0.193 4.343 4.527 0.015 0.000 0.299 263 F C 2.003 177.717 175.800 -0.143 0.000 1.096 263 F CA 1.256 59.126 58.000 -0.217 0.000 1.255 263 F CB -0.030 38.816 39.000 -0.257 0.000 0.997 263 F HN 0.012 nan 8.300 nan 0.000 0.479 264 L N -0.053 120.992 121.223 -0.296 0.000 2.072 264 L HA -0.138 4.211 4.340 0.015 0.000 0.205 264 L C 2.897 179.496 176.870 -0.452 0.000 1.079 264 L CA 0.987 55.613 54.840 -0.357 0.000 0.752 264 L CB -1.179 40.817 42.059 -0.106 0.000 0.906 264 L HN 0.256 nan 8.230 nan 0.000 0.436 265 A N 0.412 123.048 122.820 -0.307 0.000 1.958 265 A HA -0.257 4.072 4.320 0.015 0.000 0.221 265 A C 2.199 179.596 177.584 -0.312 0.000 1.178 265 A CA 1.954 53.794 52.037 -0.328 0.000 0.642 265 A CB -0.359 18.626 19.000 -0.025 0.000 0.816 265 A HN 0.391 nan 8.150 nan 0.000 0.453 266 K N -1.063 119.167 120.400 -0.283 0.000 2.393 266 K HA 0.132 4.461 4.320 0.015 0.000 0.193 266 K C 0.298 176.730 176.600 -0.281 0.000 1.026 266 K CA 0.546 56.700 56.287 -0.221 0.000 1.064 266 K CB 0.300 32.727 32.500 -0.121 0.000 0.833 266 K HN 0.242 nan 8.250 nan 0.000 0.521 267 S N 1.233 116.667 115.700 -0.444 0.000 2.399 267 S HA 0.261 4.741 4.470 0.015 0.000 0.215 267 S C -2.294 172.153 174.600 -0.255 0.000 1.456 267 S CA -1.865 56.133 58.200 -0.337 0.000 1.199 267 S CB 0.768 63.699 63.200 -0.448 0.000 1.063 267 S HN -0.129 nan 8.310 nan 0.000 0.476 268 P HA -0.131 nan 4.420 nan 0.000 0.216 268 P C 0.995 178.232 177.300 -0.105 0.000 1.150 268 P CA 1.192 64.192 63.100 -0.166 0.000 0.843 268 P CB 0.224 31.845 31.700 -0.130 0.000 0.787 269 E N -1.349 118.789 120.200 -0.102 0.000 2.070 269 E HA -0.230 4.129 4.350 0.015 0.000 0.197 269 E C 1.990 178.511 176.600 -0.131 0.000 1.004 269 E CA 1.522 57.843 56.400 -0.130 0.000 0.805 269 E CB -1.113 28.471 29.700 -0.193 0.000 0.744 269 E HN 0.489 nan 8.360 nan 0.000 0.451 270 H N -0.218 118.802 119.070 -0.084 0.000 2.389 270 H HA 0.073 4.638 4.556 0.015 0.000 0.299 270 H C 2.023 177.445 175.328 0.158 0.000 1.081 270 H CA 1.351 57.411 56.048 0.021 0.000 1.345 270 H CB 0.152 29.907 29.762 -0.012 0.000 1.393 270 H HN 0.020 nan 8.280 nan 0.000 0.520 271 R N 0.232 120.809 120.500 0.128 0.000 2.080 271 R HA -0.202 4.147 4.340 0.015 0.000 0.236 271 R C 2.309 178.662 176.300 0.088 0.000 1.137 271 R CA 1.596 57.748 56.100 0.086 0.000 0.943 271 R CB -0.370 29.904 30.300 -0.043 0.000 0.846 271 R HN 0.272 nan 8.270 nan 0.000 0.431 272 Q N 1.332 121.153 119.800 0.036 0.000 2.096 272 Q HA -0.248 4.101 4.340 0.015 0.000 0.208 272 Q C 1.874 177.909 176.000 0.058 0.000 0.993 272 Q CA 2.159 57.979 55.803 0.029 0.000 0.862 272 Q CB -0.244 28.490 28.738 -0.006 0.000 0.915 272 Q HN 0.387 nan 8.270 nan 0.000 0.416 273 E N -0.761 119.486 120.200 0.079 0.000 2.086 273 E HA -0.230 4.130 4.350 0.015 0.000 0.200 273 E C 1.769 178.467 176.600 0.164 0.000 1.012 273 E CA 1.681 58.159 56.400 0.130 0.000 0.812 273 E CB -0.222 29.587 29.700 0.182 0.000 0.743 273 E HN 0.488 nan 8.360 nan 0.000 0.453 274 L N 0.086 121.422 121.223 0.190 0.000 2.209 274 L HA -0.042 4.307 4.340 0.015 0.000 0.207 274 L C 2.463 179.384 176.870 0.084 0.000 1.094 274 L CA 0.322 55.238 54.840 0.127 0.000 0.790 274 L CB -0.191 41.934 42.059 0.109 0.000 0.932 274 L HN 0.217 nan 8.230 nan 0.000 0.447 275 I N 0.079 120.697 120.570 0.081 0.000 2.226 275 I HA -0.283 3.897 4.170 0.015 0.000 0.245 275 I C 2.435 178.580 176.117 0.046 0.000 1.100 275 I CA 1.453 62.787 61.300 0.056 0.000 1.374 275 I CB -0.014 38.015 38.000 0.048 0.000 1.057 275 I HN 0.265 nan 8.210 nan 0.000 0.413 276 E N 0.368 120.598 120.200 0.050 0.000 2.318 276 E HA 0.021 4.380 4.350 0.015 0.000 0.193 276 E C 0.502 177.129 176.600 0.045 0.000 0.998 276 E CA 0.348 56.773 56.400 0.041 0.000 0.859 276 E CB 0.428 30.151 29.700 0.039 0.000 0.812 276 E HN 0.239 nan 8.360 nan 0.000 0.492 277 R N -0.158 120.376 120.500 0.057 0.000 2.687 277 R HA 0.150 4.499 4.340 0.015 0.000 0.264 277 R C -2.272 174.060 176.300 0.053 0.000 1.715 277 R CA -1.076 55.058 56.100 0.056 0.000 1.633 277 R CB 1.199 31.540 30.300 0.068 0.000 1.353 277 R HN 0.029 nan 8.270 nan 0.000 0.653 278 P HA -0.187 nan 4.420 nan 0.000 0.226 278 P C 0.865 178.183 177.300 0.030 0.000 1.153 278 P CA 0.957 64.078 63.100 0.035 0.000 0.777 278 P CB 0.379 32.098 31.700 0.031 0.000 0.794 279 E N 1.182 121.402 120.200 0.033 0.000 2.338 279 E HA -0.172 4.187 4.350 0.015 0.000 0.197 279 E C 1.478 178.096 176.600 0.031 0.000 1.007 279 E CA 0.806 57.225 56.400 0.032 0.000 0.849 279 E CB -0.706 29.014 29.700 0.033 0.000 0.774 279 E HN 0.290 nan 8.360 nan 0.000 0.506 280 R N 0.354 120.875 120.500 0.034 0.000 2.323 280 R HA 0.194 4.543 4.340 0.015 0.000 0.198 280 R C 2.278 178.550 176.300 -0.047 0.000 0.988 280 R CA 0.282 56.398 56.100 0.027 0.000 1.041 280 R CB -0.195 30.154 30.300 0.082 0.000 0.926 280 R HN 0.255 nan 8.270 nan 0.000 0.476 281 I N 1.377 121.923 120.570 -0.040 0.000 2.142 281 I HA -0.196 3.984 4.170 0.015 0.000 0.240 281 I C -0.759 175.319 176.117 -0.065 0.000 1.078 281 I CA 1.385 62.641 61.300 -0.073 0.000 1.343 281 I CB -1.163 36.825 38.000 -0.022 0.000 1.046 281 I HN 0.028 nan 8.210 nan 0.000 0.405 282 P HA -0.199 nan 4.420 nan 0.000 0.215 282 P C 1.481 178.786 177.300 0.008 0.000 1.157 282 P CA 1.964 65.073 63.100 0.015 0.000 0.874 282 P CB -0.039 31.681 31.700 0.032 0.000 0.790 283 A N -0.395 122.426 122.820 0.002 0.000 1.972 283 A HA -0.099 4.231 4.320 0.015 0.000 0.219 283 A C 2.276 179.845 177.584 -0.024 0.000 1.169 283 A CA 2.000 54.050 52.037 0.023 0.000 0.635 283 A CB -1.537 17.496 19.000 0.055 0.000 0.810 283 A HN 0.200 nan 8.150 nan 0.000 0.446 284 A N -1.042 121.656 122.820 -0.202 0.000 1.873 284 A HA -0.173 4.156 4.320 0.015 0.000 0.215 284 A C 2.358 179.813 177.584 -0.216 0.000 1.186 284 A CA 1.478 53.178 52.037 -0.561 0.000 0.616 284 A CB -1.514 16.805 19.000 -1.136 0.000 0.823 284 A HN 0.790 nan 8.150 nan 0.000 0.442 285 C N -0.543 118.701 119.300 -0.092 0.000 2.353 285 C HA -0.237 4.232 4.460 0.015 0.000 0.272 285 C C 2.647 177.679 174.990 0.070 0.000 1.165 285 C CA 2.184 61.235 59.018 0.055 0.000 1.786 285 C CB -1.137 26.645 27.740 0.070 0.000 2.071 285 C HN 0.714 nan 8.230 nan 0.000 0.451 286 E N 0.243 120.473 120.200 0.050 0.000 2.106 286 E HA -0.157 4.202 4.350 0.015 0.000 0.192 286 E C 2.024 178.652 176.600 0.047 0.000 0.984 286 E CA 1.713 58.151 56.400 0.065 0.000 0.806 286 E CB -0.369 29.397 29.700 0.109 0.000 0.750 286 E HN 0.776 nan 8.360 nan 0.000 0.458 287 E N -0.108 120.140 120.200 0.080 0.000 2.107 287 E HA -0.088 4.271 4.350 0.015 0.000 0.191 287 E C 1.848 178.468 176.600 0.033 0.000 0.982 287 E CA 0.960 57.411 56.400 0.086 0.000 0.809 287 E CB -0.258 29.568 29.700 0.211 0.000 0.756 287 E HN 0.334 nan 8.360 nan 0.000 0.459 288 L N -0.065 121.231 121.223 0.122 0.000 2.109 288 L HA -0.085 4.264 4.340 0.015 0.000 0.207 288 L C 2.485 179.583 176.870 0.381 0.000 1.086 288 L CA 0.675 55.664 54.840 0.249 0.000 0.760 288 L CB -0.385 41.885 42.059 0.352 0.000 0.910 288 L HN 0.199 nan 8.230 nan 0.000 0.437 289 L N -0.345 120.963 121.223 0.142 0.000 2.043 289 L HA -0.275 4.075 4.340 0.015 0.000 0.212 289 L C 2.904 179.516 176.870 -0.430 0.000 1.075 289 L CA 1.408 56.028 54.840 -0.368 0.000 0.752 289 L CB -0.481 41.211 42.059 -0.612 0.000 0.891 289 L HN 0.280 nan 8.230 nan 0.000 0.432 290 R N -0.026 120.265 120.500 -0.348 0.000 2.062 290 R HA -0.205 4.144 4.340 0.015 0.000 0.231 290 R C 2.492 178.629 176.300 -0.271 0.000 1.136 290 R CA 1.506 57.441 56.100 -0.275 0.000 0.948 290 R CB -0.120 30.116 30.300 -0.106 0.000 0.845 290 R HN 0.077 nan 8.270 nan 0.000 0.430 291 R N 0.012 120.315 120.500 -0.328 0.000 2.075 291 R HA -0.067 4.282 4.340 0.015 0.000 0.232 291 R C 0.692 176.497 176.300 -0.825 0.000 1.126 291 R CA 1.634 57.339 56.100 -0.658 0.000 0.963 291 R CB -0.231 29.477 30.300 -0.987 0.000 0.858 291 R HN 0.279 nan 8.270 nan 0.000 0.435 292 F N 0.076 119.928 119.950 -0.162 0.000 2.855 292 F HA 0.396 4.932 4.527 0.015 0.000 0.317 292 F C 0.470 176.155 175.800 -0.191 0.000 1.169 292 F CA -0.588 57.244 58.000 -0.279 0.000 1.299 292 F CB 0.378 39.209 39.000 -0.282 0.000 0.962 292 F HN -0.130 nan 8.300 nan 0.000 0.506 293 S N 1.614 117.222 115.700 -0.153 0.000 2.560 293 S HA 0.172 4.651 4.470 0.015 0.000 0.276 293 S C 0.796 175.213 174.600 -0.306 0.000 1.350 293 S CA 0.305 58.354 58.200 -0.251 0.000 1.024 293 S CB 0.514 63.533 63.200 -0.302 0.000 0.864 293 S HN 0.581 nan 8.310 nan 0.000 0.536 294 L N 1.193 122.241 121.223 -0.291 0.000 4.114 294 L HA 0.537 4.887 4.340 0.015 0.000 0.398 294 L C -1.004 175.704 176.870 -0.270 0.000 1.159 294 L CA -0.546 54.131 54.840 -0.271 0.000 1.399 294 L CB 0.110 42.141 42.059 -0.048 0.000 1.605 294 L HN 0.351 nan 8.230 nan 0.000 0.629 295 V N 1.808 121.551 119.914 -0.286 0.000 2.630 295 V HA 0.873 5.002 4.120 0.015 0.000 0.305 295 V C 0.310 176.211 176.094 -0.321 0.000 1.046 295 V CA 0.172 62.323 62.300 -0.248 0.000 0.934 295 V CB 1.584 33.314 31.823 -0.155 0.000 1.003 295 V HN 0.310 nan 8.190 nan 0.000 0.451 296 A N 2.837 125.478 122.820 -0.299 0.000 3.005 296 A HA 0.603 4.933 4.320 0.015 0.000 0.308 296 A C -0.466 177.016 177.584 -0.170 0.000 1.173 296 A CA -0.621 51.264 52.037 -0.253 0.000 0.796 296 A CB 0.224 18.954 19.000 -0.450 0.000 1.325 296 A HN 0.851 nan 8.150 nan 0.000 0.467 297 D N 1.100 121.444 120.400 -0.093 0.000 2.509 297 D HA 0.843 5.492 4.640 0.015 0.000 0.275 297 D C 0.670 176.996 176.300 0.044 0.000 1.189 297 D CA 0.214 54.166 54.000 -0.081 0.000 1.098 297 D CB 0.729 41.517 40.800 -0.020 0.000 1.177 297 D HN 0.928 nan 8.370 nan 0.000 0.599 298 G N -2.128 106.721 108.800 0.081 0.000 2.435 298 G HA2 0.504 4.473 3.960 0.015 0.000 0.296 298 G HA3 0.504 4.473 3.960 0.015 0.000 0.296 298 G C -1.257 173.674 174.900 0.052 0.000 1.240 298 G CA -0.774 44.353 45.100 0.045 0.000 0.872 298 G HN 0.491 nan 8.290 nan 0.000 0.480 299 R N -1.246 119.276 120.500 0.036 0.000 2.795 299 R HA 0.675 5.024 4.340 0.015 0.000 0.268 299 R C -1.413 174.969 176.300 0.136 0.000 1.041 299 R CA -0.726 55.428 56.100 0.090 0.000 0.927 299 R CB 1.690 32.070 30.300 0.133 0.000 1.235 299 R HN 0.688 nan 8.270 nan 0.000 0.463 300 I N 1.218 121.876 120.570 0.147 0.000 2.608 300 I HA 0.285 4.464 4.170 0.015 0.000 0.295 300 I C -0.802 175.394 176.117 0.131 0.000 1.049 300 I CA -1.088 60.301 61.300 0.149 0.000 1.063 300 I CB 1.504 39.563 38.000 0.099 0.000 1.248 300 I HN 0.234 nan 8.210 nan 0.000 0.424 301 L N 6.767 128.070 121.223 0.132 0.000 2.456 301 L HA 0.111 4.460 4.340 0.015 0.000 0.277 301 L C 1.692 178.568 176.870 0.009 0.000 1.124 301 L CA 0.440 55.298 54.840 0.030 0.000 0.880 301 L CB 0.666 42.772 42.059 0.078 0.000 1.192 301 L HN 0.821 nan 8.230 nan 0.000 0.463 302 T N -0.968 113.558 114.554 -0.046 0.000 2.962 302 T HA -0.024 4.335 4.350 0.015 0.000 0.270 302 T C 0.820 175.502 174.700 -0.030 0.000 1.088 302 T CA 0.775 62.851 62.100 -0.040 0.000 1.127 302 T CB 0.046 68.864 68.868 -0.084 0.000 0.883 302 T HN 0.619 nan 8.240 nan 0.000 0.493 303 S N -0.489 115.198 115.700 -0.022 0.000 2.643 303 S HA 0.461 4.940 4.470 0.015 0.000 0.270 303 S C -1.924 172.698 174.600 0.036 0.000 1.166 303 S CA -1.221 56.986 58.200 0.011 0.000 0.815 303 S CB 1.014 64.225 63.200 0.019 0.000 1.139 303 S HN 0.054 nan 8.310 nan 0.000 0.472 304 D N 1.308 121.730 120.400 0.037 0.000 2.531 304 D HA 0.370 5.019 4.640 0.015 0.000 0.239 304 D C -0.913 175.453 176.300 0.110 0.000 1.144 304 D CA 1.298 55.324 54.000 0.043 0.000 0.869 304 D CB -0.189 40.621 40.800 0.017 0.000 1.160 304 D HN 0.524 nan 8.370 nan 0.000 0.484 305 Y N 0.999 121.239 120.300 -0.101 0.000 2.390 305 Y HA 0.167 4.725 4.550 0.014 0.000 0.324 305 Y C -1.165 174.673 175.900 -0.103 0.000 1.151 305 Y CA -0.971 57.026 58.100 -0.172 0.000 1.053 305 Y CB 1.121 39.359 38.460 -0.369 0.000 1.277 305 Y HN 0.264 nan 8.280 nan 0.000 0.432 306 E N 5.841 125.743 120.200 -0.497 0.000 2.259 306 E HA 0.410 4.769 4.350 0.015 0.000 0.281 306 E C -1.675 174.476 176.600 -0.748 0.000 1.027 306 E CA -0.422 55.701 56.400 -0.462 0.000 0.838 306 E CB 1.675 31.220 29.700 -0.260 0.000 1.066 306 E HN 0.406 nan 8.360 nan 0.000 0.401 307 F N 2.816 122.403 119.950 -0.605 0.000 2.617 307 F HA 0.169 4.705 4.527 0.014 0.000 0.325 307 F C -0.258 175.469 175.800 -0.122 0.000 1.179 307 F CA -0.607 57.137 58.000 -0.426 0.000 0.965 307 F CB 0.664 39.520 39.000 -0.241 0.000 1.232 307 F HN 0.578 nan 8.300 nan 0.000 0.461 308 H N 4.047 122.711 119.070 -0.676 0.000 2.557 308 H HA -0.198 4.366 4.556 0.015 0.000 0.319 308 H C 1.378 176.545 175.328 -0.269 0.000 1.102 308 H CA 1.203 56.966 56.048 -0.476 0.000 1.126 308 H CB -1.064 28.359 29.762 -0.565 0.000 1.498 308 H HN 1.266 nan 8.280 nan 0.000 0.411 309 G N -0.804 107.894 108.800 -0.170 0.000 2.168 309 G HA2 -0.294 3.675 3.960 0.015 0.000 0.257 309 G HA3 -0.294 3.675 3.960 0.015 0.000 0.257 309 G C 0.206 175.064 174.900 -0.070 0.000 0.997 309 G CA 0.352 45.392 45.100 -0.101 0.000 0.708 309 G HN 0.486 nan 8.290 nan 0.000 0.520 310 V N 0.060 119.908 119.914 -0.109 0.000 2.495 310 V HA 0.577 4.706 4.120 0.015 0.000 0.298 310 V C 0.278 176.289 176.094 -0.139 0.000 1.031 310 V CA -0.869 61.357 62.300 -0.123 0.000 0.871 310 V CB 1.915 33.597 31.823 -0.235 0.000 0.988 310 V HN 0.347 nan 8.190 nan 0.000 0.432 311 Q N 4.379 124.155 119.800 -0.041 0.000 2.344 311 Q HA 0.450 4.799 4.340 0.015 0.000 0.253 311 Q C -1.088 174.985 176.000 0.122 0.000 1.050 311 Q CA 0.262 56.075 55.803 0.018 0.000 0.912 311 Q CB 0.491 29.273 28.738 0.074 0.000 1.258 311 Q HN 0.662 nan 8.270 nan 0.000 0.443 312 L N 3.876 125.113 121.223 0.023 0.000 2.307 312 L HA 0.533 4.882 4.340 0.015 0.000 0.282 312 L C 0.244 177.169 176.870 0.091 0.000 1.051 312 L CA -1.016 53.909 54.840 0.142 0.000 0.804 312 L CB 1.016 43.085 42.059 0.017 0.000 1.197 312 L HN 0.328 nan 8.230 nan 0.000 0.431 313 K N 2.328 122.753 120.400 0.041 0.000 2.123 313 K HA 0.289 4.618 4.320 0.015 0.000 0.259 313 K C -0.378 176.240 176.600 0.031 0.000 0.960 313 K CA -0.866 55.353 56.287 -0.114 0.000 0.872 313 K CB 1.708 33.922 32.500 -0.478 0.000 1.079 313 K HN 0.411 nan 8.250 nan 0.000 0.440 314 K N 0.321 120.728 120.400 0.011 0.000 2.530 314 K HA -0.074 4.255 4.320 0.015 0.000 0.280 314 K C 0.721 177.360 176.600 0.065 0.000 1.004 314 K CA 1.586 57.895 56.287 0.036 0.000 1.071 314 K CB -0.123 32.387 32.500 0.016 0.000 0.876 314 K HN 0.796 nan 8.250 nan 0.000 0.487 315 G N 3.188 112.043 108.800 0.091 0.000 2.199 315 G HA2 -0.224 3.745 3.960 0.015 0.000 0.254 315 G HA3 -0.224 3.745 3.960 0.015 0.000 0.254 315 G C -0.294 174.719 174.900 0.188 0.000 0.982 315 G CA 0.260 45.429 45.100 0.116 0.000 0.632 315 G HN 0.733 nan 8.290 nan 0.000 0.529 316 D N 1.409 121.968 120.400 0.265 0.000 2.414 316 D HA 0.398 5.047 4.640 0.015 0.000 0.242 316 D C 0.859 177.396 176.300 0.394 0.000 1.129 316 D CA 0.479 54.741 54.000 0.436 0.000 0.885 316 D CB 0.550 41.790 40.800 0.732 0.000 1.198 316 D HN 0.499 nan 8.370 nan 0.000 0.437 317 Q N 0.960 120.978 119.800 0.363 0.000 2.230 317 Q HA 0.579 4.928 4.340 0.015 0.000 0.253 317 Q C -0.359 175.863 176.000 0.370 0.000 0.919 317 Q CA -0.517 55.446 55.803 0.267 0.000 0.908 317 Q CB 2.393 31.209 28.738 0.130 0.000 1.245 317 Q HN 0.456 nan 8.270 nan 0.000 0.437 318 I N 3.089 123.836 120.570 0.294 0.000 2.478 318 I HA 0.240 4.419 4.170 0.015 0.000 0.287 318 I C -1.602 174.572 176.117 0.096 0.000 1.042 318 I CA -1.085 60.393 61.300 0.297 0.000 1.067 318 I CB 1.226 39.404 38.000 0.296 0.000 1.233 318 I HN 0.497 nan 8.210 nan 0.000 0.431 319 L N 8.476 129.757 121.223 0.095 0.000 2.331 319 L HA 0.468 4.817 4.340 0.015 0.000 0.278 319 L C -1.274 175.593 176.870 -0.005 0.000 1.106 319 L CA 0.262 55.109 54.840 0.011 0.000 0.824 319 L CB 0.913 42.992 42.059 0.032 0.000 1.142 319 L HN 0.566 nan 8.230 nan 0.000 0.443 320 L N 7.362 128.552 121.223 -0.055 0.000 2.488 320 L HA 0.396 4.746 4.340 0.015 0.000 0.250 320 L C -2.270 174.625 176.870 0.041 0.000 1.280 320 L CA -1.510 53.245 54.840 -0.141 0.000 0.929 320 L CB 1.142 42.851 42.059 -0.584 0.000 1.200 320 L HN 0.502 nan 8.230 nan 0.000 0.495 321 P HA 0.134 nan 4.420 nan 0.000 0.273 321 P C 0.282 177.562 177.300 -0.033 0.000 1.319 321 P CA -0.160 62.932 63.100 -0.013 0.000 0.885 321 P CB 1.039 32.754 31.700 0.026 0.000 1.015 322 Q N 2.579 122.370 119.800 -0.014 0.000 2.156 322 Q HA -0.244 4.105 4.340 0.015 0.000 0.211 322 Q C 1.904 177.825 176.000 -0.131 0.000 0.995 322 Q CA 1.909 57.685 55.803 -0.043 0.000 0.877 322 Q CB -0.629 28.050 28.738 -0.098 0.000 0.920 322 Q HN 0.495 nan 8.270 nan 0.000 0.416 323 M N -0.386 119.072 119.600 -0.237 0.000 2.106 323 M HA -0.239 4.250 4.480 0.015 0.000 0.259 323 M C 1.552 177.732 176.300 -0.200 0.000 1.068 323 M CA 1.609 56.733 55.300 -0.294 0.000 1.100 323 M CB -0.056 32.243 32.600 -0.502 0.000 1.351 323 M HN 0.310 nan 8.290 nan 0.000 0.404 324 L N -0.714 120.424 121.223 -0.142 0.000 2.179 324 L HA -0.129 4.220 4.340 0.015 0.000 0.208 324 L C 2.392 179.213 176.870 -0.081 0.000 1.096 324 L CA 0.768 55.554 54.840 -0.090 0.000 0.779 324 L CB -0.462 41.566 42.059 -0.052 0.000 0.922 324 L HN 0.335 nan 8.230 nan 0.000 0.443 325 S N 0.395 116.052 115.700 -0.071 0.000 2.365 325 S HA -0.182 4.297 4.470 0.015 0.000 0.225 325 S C 1.932 176.499 174.600 -0.056 0.000 1.039 325 S CA 1.516 59.678 58.200 -0.063 0.000 1.033 325 S CB -0.685 62.479 63.200 -0.059 0.000 0.887 325 S HN 0.603 nan 8.310 nan 0.000 0.447 326 G N 0.680 109.451 108.800 -0.048 0.000 2.572 326 G HA2 0.085 4.054 3.960 0.015 0.000 0.216 326 G HA3 0.085 4.054 3.960 0.015 0.000 0.216 326 G C 1.163 176.018 174.900 -0.075 0.000 1.133 326 G CA 0.107 45.184 45.100 -0.037 0.000 0.791 326 G HN 0.445 nan 8.290 nan 0.000 0.538 327 L N 0.107 121.274 121.223 -0.093 0.000 2.446 327 L HA 0.147 4.496 4.340 0.015 0.000 0.219 327 L C 0.669 177.497 176.870 -0.071 0.000 1.116 327 L CA -0.224 54.558 54.840 -0.096 0.000 0.844 327 L CB -0.035 41.962 42.059 -0.104 0.000 0.970 327 L HN 0.031 nan 8.230 nan 0.000 0.457 328 D N 1.920 122.280 120.400 -0.066 0.000 2.412 328 D HA -0.109 4.540 4.640 0.015 0.000 0.257 328 D C 1.391 177.662 176.300 -0.048 0.000 1.217 328 D CA 0.173 54.138 54.000 -0.059 0.000 0.897 328 D CB 0.926 41.687 40.800 -0.065 0.000 1.132 328 D HN 0.343 nan 8.370 nan 0.000 0.493 329 E N 3.976 124.150 120.200 -0.042 0.000 2.333 329 E HA -0.220 4.139 4.350 0.015 0.000 0.198 329 E C 0.984 177.566 176.600 -0.029 0.000 1.007 329 E CA 0.662 57.043 56.400 -0.032 0.000 0.845 329 E CB -0.015 29.669 29.700 -0.027 0.000 0.766 329 E HN 0.465 nan 8.360 nan 0.000 0.507 330 R N 0.345 120.824 120.500 -0.035 0.000 2.280 330 R HA 0.033 4.382 4.340 0.015 0.000 0.207 330 R C 1.810 178.091 176.300 -0.031 0.000 1.043 330 R CA 1.045 57.126 56.100 -0.033 0.000 1.006 330 R CB 0.106 30.382 30.300 -0.040 0.000 0.885 330 R HN 0.321 nan 8.270 nan 0.000 0.467 331 E N -0.277 119.902 120.200 -0.035 0.000 2.290 331 E HA 0.115 4.474 4.350 0.015 0.000 0.197 331 E C -0.146 176.440 176.600 -0.022 0.000 0.948 331 E CA 0.313 56.694 56.400 -0.032 0.000 0.895 331 E CB 0.557 30.232 29.700 -0.041 0.000 0.865 331 E HN 0.224 nan 8.360 nan 0.000 0.486 332 N N 0.522 119.209 118.700 -0.022 0.000 2.519 332 N HA 0.291 5.040 4.740 0.015 0.000 0.291 332 N C -1.162 174.341 175.510 -0.011 0.000 1.107 332 N CA -0.150 52.892 53.050 -0.013 0.000 0.904 332 N CB 2.190 40.667 38.487 -0.018 0.000 1.500 332 N HN -0.040 nan 8.380 nan 0.000 0.510 333 A N 0.446 123.265 122.820 -0.002 0.000 2.386 333 A HA 0.307 4.636 4.320 0.015 0.000 0.248 333 A C 0.811 178.402 177.584 0.011 0.000 1.082 333 A CA -0.042 51.995 52.037 -0.000 0.000 0.789 333 A CB -0.065 18.935 19.000 0.001 0.000 1.025 333 A HN 0.976 nan 8.150 nan 0.000 0.490 334 C N 0.921 120.224 119.300 0.006 0.000 3.899 334 C HA -0.098 4.371 4.460 0.015 0.000 0.297 334 C C -0.600 174.410 174.990 0.033 0.000 1.371 334 C CA 0.046 59.077 59.018 0.021 0.000 2.088 334 C CB -2.461 25.292 27.740 0.022 0.000 1.346 334 C HN 0.838 nan 8.230 nan 0.000 0.658 335 P HA -0.147 nan 4.420 nan 0.000 0.222 335 P C 1.434 178.683 177.300 -0.084 0.000 1.147 335 P CA 1.400 64.473 63.100 -0.045 0.000 0.790 335 P CB 0.018 31.684 31.700 -0.057 0.000 0.780 336 M N -1.414 118.156 119.600 -0.049 0.000 2.558 336 M HA 0.017 4.506 4.480 0.015 0.000 0.255 336 M C 0.743 177.007 176.300 -0.060 0.000 1.113 336 M CA 0.469 55.721 55.300 -0.079 0.000 1.097 336 M CB -1.551 31.031 32.600 -0.030 0.000 1.426 336 M HN 0.054 nan 8.290 nan 0.000 0.488 337 H N 0.541 119.549 119.070 -0.104 0.000 2.620 337 H HA 0.365 4.930 4.556 0.015 0.000 0.313 337 H C -1.004 174.249 175.328 -0.124 0.000 1.075 337 H CA -0.327 55.675 56.048 -0.077 0.000 1.397 337 H CB 0.811 30.554 29.762 -0.031 0.000 1.446 337 H HN -0.188 nan 8.280 nan 0.000 0.493 338 V N 5.915 125.429 119.914 -0.667 0.000 2.432 338 V HA 0.142 4.271 4.120 0.015 0.000 0.271 338 V C -0.077 175.619 176.094 -0.662 0.000 1.046 338 V CA -0.166 61.757 62.300 -0.629 0.000 0.945 338 V CB 0.839 32.193 31.823 -0.782 0.000 0.992 338 V HN 0.828 nan 8.190 nan 0.000 0.471 339 D N 4.122 124.298 120.400 -0.374 0.000 2.476 339 D HA 0.345 4.995 4.640 0.015 0.000 0.251 339 D C 0.360 176.683 176.300 0.038 0.000 1.291 339 D CA -0.561 53.324 54.000 -0.191 0.000 0.939 339 D CB 1.065 41.840 40.800 -0.042 0.000 1.221 339 D HN 0.210 nan 8.370 nan 0.000 0.567 340 F N 1.218 121.214 119.950 0.077 0.000 2.546 340 F HA -0.007 4.529 4.527 0.015 0.000 0.298 340 F C 2.091 177.928 175.800 0.062 0.000 1.120 340 F CA 0.380 58.426 58.000 0.077 0.000 1.456 340 F CB -0.541 38.529 39.000 0.116 0.000 1.088 340 F HN 0.252 nan 8.300 nan 0.000 0.572 341 S N -1.168 114.651 115.700 0.200 0.000 2.540 341 S HA 0.088 4.567 4.470 0.015 0.000 0.218 341 S C 0.822 175.483 174.600 0.102 0.000 0.977 341 S CA -0.568 57.713 58.200 0.136 0.000 0.918 341 S CB -0.132 63.130 63.200 0.104 0.000 0.806 341 S HN 0.153 nan 8.310 nan 0.000 0.496 342 R N 2.356 122.917 120.500 0.102 0.000 2.526 342 R HA -0.067 4.282 4.340 0.015 0.000 0.319 342 R C 1.148 177.490 176.300 0.070 0.000 0.888 342 R CA 0.225 56.371 56.100 0.078 0.000 1.127 342 R CB 0.213 30.555 30.300 0.070 0.000 0.888 342 R HN 0.168 nan 8.270 nan 0.000 0.410 343 Q N 2.578 122.411 119.800 0.055 0.000 2.079 343 Q HA -0.159 4.190 4.340 0.015 0.000 0.200 343 Q C 0.239 176.263 176.000 0.040 0.000 0.974 343 Q CA 1.739 57.570 55.803 0.046 0.000 0.840 343 Q CB 0.033 28.793 28.738 0.037 0.000 0.898 343 Q HN 0.470 nan 8.270 nan 0.000 0.430 344 K N -0.207 120.214 120.400 0.036 0.000 2.646 344 K HA 0.302 4.631 4.320 0.015 0.000 0.210 344 K C -1.437 175.180 176.600 0.028 0.000 1.020 344 K CA -0.234 56.069 56.287 0.027 0.000 1.040 344 K CB 0.941 33.451 32.500 0.017 0.000 1.253 344 K HN -0.281 nan 8.250 nan 0.000 0.532 345 V N 2.968 122.908 119.914 0.043 0.000 2.381 345 V HA 0.160 4.289 4.120 0.015 0.000 0.257 345 V C -0.020 176.099 176.094 0.041 0.000 1.057 345 V CA -0.264 62.073 62.300 0.063 0.000 1.013 345 V CB 0.429 32.315 31.823 0.105 0.000 1.069 345 V HN 0.766 nan 8.190 nan 0.000 0.484 346 S N 5.458 121.168 115.700 0.017 0.000 2.437 346 S HA 0.755 5.234 4.470 0.015 0.000 0.305 346 S C -0.628 173.976 174.600 0.006 0.000 1.109 346 S CA -0.518 57.656 58.200 -0.043 0.000 1.099 346 S CB 0.470 63.649 63.200 -0.036 0.000 1.004 346 S HN 1.095 nan 8.310 nan 0.000 0.475 347 H N 0.126 119.168 119.070 -0.047 0.000 2.932 347 H HA 0.546 5.111 4.556 0.015 0.000 0.307 347 H C -0.519 174.773 175.328 -0.061 0.000 1.391 347 H CA -0.392 55.610 56.048 -0.076 0.000 1.130 347 H CB 0.741 30.440 29.762 -0.105 0.000 1.836 347 H HN 0.329 nan 8.280 nan 0.000 0.522 348 T N -2.418 112.229 114.554 0.156 0.000 3.415 348 T HA 0.177 4.537 4.350 0.015 0.000 0.282 348 T C 0.521 175.278 174.700 0.095 0.000 1.007 348 T CA 0.092 62.264 62.100 0.120 0.000 0.958 348 T CB -0.388 68.494 68.868 0.024 0.000 1.171 348 T HN 0.619 nan 8.240 nan 0.000 0.500 349 T N 1.516 116.147 114.554 0.129 0.000 2.699 349 T HA -0.036 4.323 4.350 0.015 0.000 0.268 349 T C 0.563 175.040 174.700 -0.372 0.000 1.036 349 T CA 1.526 63.422 62.100 -0.340 0.000 1.147 349 T CB -0.388 67.987 68.868 -0.822 0.000 0.862 349 T HN 0.500 nan 8.240 nan 0.000 0.446 350 F N 1.052 120.986 119.950 -0.026 0.000 2.660 350 F HA 0.462 4.998 4.527 0.015 0.000 0.302 350 F C 1.578 177.341 175.800 -0.061 0.000 1.103 350 F CA -0.055 57.910 58.000 -0.058 0.000 1.340 350 F CB -0.372 38.599 39.000 -0.049 0.000 1.048 350 F HN 0.337 nan 8.300 nan 0.000 0.551 351 G N -0.225 108.612 108.800 0.062 0.000 2.549 351 G HA2 -0.004 3.965 3.960 0.015 0.000 0.404 351 G HA3 -0.004 3.965 3.960 0.015 0.000 0.404 351 G C -1.665 173.239 174.900 0.007 0.000 1.292 351 G CA -0.893 44.158 45.100 -0.080 0.000 0.935 351 G HN 0.426 nan 8.290 nan 0.000 0.512 352 H N -0.981 117.937 119.070 -0.253 0.000 3.085 352 H HA 0.680 5.245 4.556 0.015 0.000 0.356 352 H C 0.584 175.903 175.328 -0.015 0.000 1.178 352 H CA 1.895 57.895 56.048 -0.080 0.000 1.214 352 H CB 1.324 31.103 29.762 0.028 0.000 1.881 352 H HN 2.583 nan 8.280 nan 0.000 0.538 353 G N 1.426 110.020 108.800 -0.343 0.000 2.481 353 G HA2 -0.252 3.717 3.960 0.015 0.000 0.230 353 G HA3 -0.252 3.717 3.960 0.015 0.000 0.230 353 G C 0.929 175.795 174.900 -0.056 0.000 1.210 353 G CA 0.556 45.592 45.100 -0.106 0.000 0.936 353 G HN 1.348 nan 8.290 nan 0.000 0.583 354 S N -0.808 114.896 115.700 0.007 0.000 2.558 354 S HA 0.163 4.643 4.470 0.015 0.000 0.217 354 S C 1.215 175.669 174.600 -0.243 0.000 0.975 354 S CA 1.275 59.397 58.200 -0.130 0.000 0.912 354 S CB -0.146 62.923 63.200 -0.218 0.000 0.776 354 S HN 0.713 nan 8.310 nan 0.000 0.526 355 H N 0.540 119.591 119.070 -0.032 0.000 2.520 355 H HA 0.352 4.918 4.556 0.016 0.000 0.284 355 H C 0.726 176.028 175.328 -0.044 0.000 1.037 355 H CA -0.451 55.582 56.048 -0.026 0.000 1.168 355 H CB 0.046 29.803 29.762 -0.010 0.000 1.497 355 H HN 0.327 nan 8.280 nan 0.000 0.547 359 G N 0.790 109.542 108.800 -0.080 0.000 3.314 359 G HA2 0.010 3.979 3.960 0.015 0.000 0.238 359 G HA3 0.010 3.979 3.960 0.015 0.000 0.238 359 G C 1.157 175.928 174.900 -0.215 0.000 1.184 359 G CA 0.444 45.497 45.100 -0.078 0.000 0.806 359 G HN 0.536 nan 8.290 nan 0.000 0.536 360 Q N -0.508 118.997 119.800 -0.492 0.000 2.224 360 Q HA -0.126 4.223 4.340 0.015 0.000 0.203 360 Q C 1.675 177.271 176.000 -0.675 0.000 0.970 360 Q CA 1.009 56.252 55.803 -0.933 0.000 0.865 360 Q CB -0.412 27.408 28.738 -1.530 0.000 0.922 360 Q HN 0.490 nan 8.270 nan 0.000 0.445 361 H N 0.533 119.470 119.070 -0.222 0.000 2.363 361 H HA -0.057 4.508 4.556 0.015 0.000 0.301 361 H C 2.200 177.494 175.328 -0.056 0.000 1.074 361 H CA 1.304 57.284 56.048 -0.114 0.000 1.354 361 H CB -0.171 29.543 29.762 -0.079 0.000 1.397 361 H HN 0.259 nan 8.280 nan 0.000 0.516 362 L N 1.403 122.655 121.223 0.050 0.000 1.989 362 L HA -0.108 4.241 4.340 0.015 0.000 0.211 362 L C 2.588 179.485 176.870 0.045 0.000 1.071 362 L CA 2.012 56.878 54.840 0.044 0.000 0.749 362 L CB -1.014 41.065 42.059 0.032 0.000 0.890 362 L HN 0.181 nan 8.230 nan 0.000 0.431 363 A N -0.356 122.474 122.820 0.018 0.000 1.883 363 A HA -0.232 4.097 4.320 0.015 0.000 0.217 363 A C 2.416 180.076 177.584 0.126 0.000 1.186 363 A CA 1.967 54.056 52.037 0.087 0.000 0.624 363 A CB -0.605 18.476 19.000 0.136 0.000 0.822 363 A HN 0.540 nan 8.150 nan 0.000 0.444 364 R N -1.241 119.302 120.500 0.071 0.000 2.092 364 R HA -0.083 4.266 4.340 0.015 0.000 0.231 364 R C 2.104 178.482 176.300 0.130 0.000 1.119 364 R CA 1.281 57.444 56.100 0.106 0.000 0.970 364 R CB -0.570 29.766 30.300 0.060 0.000 0.864 364 R HN 0.501 nan 8.270 nan 0.000 0.440 365 L N 1.514 122.810 121.223 0.122 0.000 2.017 365 L HA -0.197 4.152 4.340 0.015 0.000 0.208 365 L C 2.141 179.136 176.870 0.209 0.000 1.073 365 L CA 1.796 56.722 54.840 0.142 0.000 0.745 365 L CB -0.406 41.724 42.059 0.118 0.000 0.894 365 L HN 0.116 nan 8.230 nan 0.000 0.432 366 Q N -0.631 119.305 119.800 0.227 0.000 2.084 366 Q HA -0.196 4.154 4.340 0.015 0.000 0.202 366 Q C 2.241 178.509 176.000 0.448 0.000 0.978 366 Q CA 2.165 58.190 55.803 0.371 0.000 0.844 366 Q CB -0.208 28.677 28.738 0.243 0.000 0.898 366 Q HN 0.606 nan 8.270 nan 0.000 0.426 367 I N 0.180 120.948 120.570 0.330 0.000 2.163 367 I HA -0.291 3.888 4.170 0.015 0.000 0.240 367 I C 2.191 178.444 176.117 0.226 0.000 1.081 367 I CA 1.148 62.636 61.300 0.313 0.000 1.353 367 I CB -0.297 37.893 38.000 0.316 0.000 1.054 367 I HN 0.180 nan 8.210 nan 0.000 0.407 368 I N 0.143 120.824 120.570 0.184 0.000 2.226 368 I HA -0.257 3.922 4.170 0.015 0.000 0.245 368 I C 2.558 178.752 176.117 0.128 0.000 1.100 368 I CA 1.188 62.566 61.300 0.129 0.000 1.374 368 I CB -0.284 37.779 38.000 0.105 0.000 1.057 368 I HN 0.020 nan 8.210 nan 0.000 0.413 369 V N 0.499 120.515 119.914 0.170 0.000 2.287 369 V HA -0.314 3.815 4.120 0.015 0.000 0.248 369 V C 2.497 178.655 176.094 0.106 0.000 1.053 369 V CA 2.537 64.932 62.300 0.159 0.000 1.027 369 V CB -0.888 31.084 31.823 0.247 0.000 0.646 369 V HN 0.487 nan 8.190 nan 0.000 0.447 370 T N 0.546 115.169 114.554 0.114 0.000 2.622 370 T HA -0.211 4.148 4.350 0.015 0.000 0.266 370 T C 1.874 176.601 174.700 0.044 0.000 1.047 370 T CA 1.935 64.061 62.100 0.042 0.000 1.159 370 T CB -0.410 68.533 68.868 0.125 0.000 0.863 370 T HN 0.296 nan 8.240 nan 0.000 0.422 371 L N 0.570 121.827 121.223 0.057 0.000 1.997 371 L HA -0.208 4.141 4.340 0.015 0.000 0.216 371 L C 2.850 179.761 176.870 0.068 0.000 1.074 371 L CA 1.619 56.485 54.840 0.045 0.000 0.763 371 L CB -0.576 41.501 42.059 0.031 0.000 0.890 371 L HN 0.194 nan 8.230 nan 0.000 0.434 372 K N -0.126 120.310 120.400 0.060 0.000 1.969 372 K HA -0.206 4.124 4.320 0.015 0.000 0.216 372 K C 2.088 178.713 176.600 0.041 0.000 1.048 372 K CA 1.759 58.076 56.287 0.051 0.000 0.948 372 K CB -0.131 32.398 32.500 0.049 0.000 0.726 372 K HN 0.225 nan 8.250 nan 0.000 0.442 373 E N -0.123 120.097 120.200 0.033 0.000 2.153 373 E HA -0.213 4.146 4.350 0.015 0.000 0.194 373 E C 1.655 178.223 176.600 -0.053 0.000 0.988 373 E CA 0.695 57.091 56.400 -0.008 0.000 0.811 373 E CB -0.345 29.353 29.700 -0.004 0.000 0.746 373 E HN 0.507 nan 8.360 nan 0.000 0.466 374 W N 1.304 122.483 121.300 -0.201 0.000 2.413 374 W HA -0.069 4.600 4.660 0.016 0.000 0.315 374 W C 1.876 178.261 176.519 -0.224 0.000 1.186 374 W CA 0.876 58.045 57.345 -0.293 0.000 1.326 374 W CB -0.487 28.739 29.460 -0.390 0.000 1.153 374 W HN 0.020 nan 8.180 nan 0.000 0.489 375 L N 0.517 121.865 121.223 0.209 0.000 2.187 375 L HA -0.231 4.118 4.340 0.015 0.000 0.213 375 L C 2.360 179.237 176.870 0.011 0.000 1.100 375 L CA 1.575 56.507 54.840 0.152 0.000 0.765 375 L CB -1.209 40.942 42.059 0.153 0.000 0.904 375 L HN -0.096 nan 8.230 nan 0.000 0.437 376 T N -0.566 113.969 114.554 -0.032 0.000 2.746 376 T HA -0.162 4.197 4.350 0.015 0.000 0.267 376 T C 2.066 176.695 174.700 -0.118 0.000 1.039 376 T CA 1.431 63.496 62.100 -0.057 0.000 1.142 376 T CB -0.031 68.810 68.868 -0.045 0.000 0.866 376 T HN 0.344 nan 8.240 nan 0.000 0.444 377 R N -0.242 120.122 120.500 -0.227 0.000 2.175 377 R HA 0.342 4.691 4.340 0.015 0.000 0.202 377 R C 0.459 176.528 176.300 -0.386 0.000 1.018 377 R CA 0.562 56.486 56.100 -0.293 0.000 1.029 377 R CB 0.478 30.560 30.300 -0.364 0.000 0.959 377 R HN 0.304 nan 8.270 nan 0.000 0.480 378 I N 2.002 122.252 120.570 -0.534 0.000 2.862 378 I HA 0.196 4.375 4.170 0.015 0.000 0.285 378 I C -2.008 174.031 176.117 -0.130 0.000 1.339 378 I CA -1.638 59.300 61.300 -0.605 0.000 1.002 378 I CB 1.907 39.089 38.000 -1.363 0.000 1.618 378 I HN -0.134 nan 8.210 nan 0.000 0.593 379 P HA -0.051 nan 4.420 nan 0.000 0.217 379 P C -0.177 177.236 177.300 0.189 0.000 1.151 379 P CA 1.345 64.520 63.100 0.126 0.000 0.828 379 P CB 0.242 31.967 31.700 0.042 0.000 0.788 380 D N 0.387 120.893 120.400 0.177 0.000 2.278 380 D HA 0.492 5.141 4.640 0.015 0.000 0.245 380 D C 0.008 176.498 176.300 0.317 0.000 1.052 380 D CA -0.187 53.887 54.000 0.123 0.000 0.834 380 D CB 1.295 42.148 40.800 0.089 0.000 1.194 380 D HN 0.125 nan 8.370 nan 0.000 0.481 381 F N -1.358 118.651 119.950 0.099 0.000 2.770 381 F HA 0.696 5.232 4.527 0.015 0.000 0.313 381 F C -1.212 174.659 175.800 0.119 0.000 1.154 381 F CA -0.812 57.302 58.000 0.190 0.000 0.923 381 F CB 1.074 40.215 39.000 0.234 0.000 1.301 381 F HN 0.131 nan 8.300 nan 0.000 0.449 382 S N 0.977 116.872 115.700 0.325 0.000 2.671 382 S HA 0.639 5.118 4.470 0.015 0.000 0.277 382 S C -1.206 173.509 174.600 0.190 0.000 1.165 382 S CA -0.899 57.382 58.200 0.136 0.000 0.822 382 S CB 1.766 65.014 63.200 0.079 0.000 1.150 382 S HN 0.650 nan 8.310 nan 0.000 0.479 383 I N 2.040 122.666 120.570 0.094 0.000 2.648 383 I HA 0.210 4.389 4.170 0.015 0.000 0.284 383 I C 1.117 177.282 176.117 0.080 0.000 1.153 383 I CA -0.267 61.083 61.300 0.083 0.000 1.426 383 I CB -0.358 37.665 38.000 0.038 0.000 1.381 383 I HN 0.850 nan 8.210 nan 0.000 0.571 384 A N 8.805 131.673 122.820 0.079 0.000 2.586 384 A HA 0.153 4.482 4.320 0.015 0.000 0.231 384 A C -2.042 175.563 177.584 0.035 0.000 1.055 384 A CA -0.563 51.504 52.037 0.051 0.000 0.756 384 A CB -1.031 17.993 19.000 0.041 0.000 0.988 384 A HN 0.546 nan 8.150 nan 0.000 0.509 385 P HA 0.195 nan 4.420 nan 0.000 0.261 385 P C 1.043 178.352 177.300 0.015 0.000 1.183 385 P CA 1.897 65.007 63.100 0.017 0.000 0.761 385 P CB 0.349 32.054 31.700 0.010 0.000 0.785 386 G N 2.423 111.231 108.800 0.014 0.000 2.166 386 G HA2 -0.233 3.736 3.960 0.015 0.000 0.260 386 G HA3 -0.233 3.736 3.960 0.015 0.000 0.260 386 G C 0.438 175.347 174.900 0.015 0.000 0.986 386 G CA 0.088 45.195 45.100 0.012 0.000 0.683 386 G HN 0.865 nan 8.290 nan 0.000 0.527 387 A N -0.327 122.504 122.820 0.019 0.000 2.362 387 A HA 0.658 4.987 4.320 0.015 0.000 0.276 387 A C 0.348 177.943 177.584 0.019 0.000 1.153 387 A CA 0.040 52.090 52.037 0.022 0.000 0.813 387 A CB 0.348 19.367 19.000 0.031 0.000 1.081 387 A HN 0.464 nan 8.150 nan 0.000 0.507 388 Q N 2.647 122.457 119.800 0.015 0.000 2.421 388 Q HA 0.364 4.713 4.340 0.015 0.000 0.242 388 Q C -0.366 175.638 176.000 0.007 0.000 1.024 388 Q CA -0.285 55.523 55.803 0.008 0.000 0.891 388 Q CB 0.736 29.476 28.738 0.005 0.000 1.222 388 Q HN 0.589 nan 8.270 nan 0.000 0.483 389 I N 2.603 123.175 120.570 0.003 0.000 2.664 389 I HA -0.041 4.138 4.170 0.015 0.000 0.284 389 I C 0.445 176.548 176.117 -0.023 0.000 1.154 389 I CA 0.350 61.658 61.300 0.013 0.000 1.402 389 I CB -0.216 37.806 38.000 0.036 0.000 1.395 389 I HN 0.531 nan 8.210 nan 0.000 0.545 390 Q N 6.468 126.291 119.800 0.038 0.000 2.274 390 Q HA 0.324 4.673 4.340 0.015 0.000 0.256 390 Q C -0.295 175.825 176.000 0.201 0.000 0.927 390 Q CA -0.264 55.573 55.803 0.057 0.000 0.939 390 Q CB 1.274 30.051 28.738 0.064 0.000 1.201 390 Q HN 0.569 nan 8.270 nan 0.000 0.426 391 H N 1.168 120.297 119.070 0.099 0.000 2.517 391 H HA 0.483 5.047 4.556 0.015 0.000 0.346 391 H C -0.137 175.271 175.328 0.134 0.000 1.222 391 H CA -0.852 55.278 56.048 0.138 0.000 1.314 391 H CB 1.437 31.357 29.762 0.263 0.000 1.609 391 H HN 0.354 nan 8.280 nan 0.000 0.571 392 K N 0.321 120.891 120.400 0.284 0.000 2.468 392 K HA 0.491 4.820 4.320 0.015 0.000 0.252 392 K C -1.244 175.504 176.600 0.247 0.000 0.932 392 K CA -0.853 55.562 56.287 0.214 0.000 0.794 392 K CB 2.493 35.080 32.500 0.145 0.000 1.241 392 K HN 0.324 nan 8.250 nan 0.000 0.428 393 S N 0.744 116.598 115.700 0.256 0.000 2.593 393 S HA 0.902 5.381 4.470 0.015 0.000 0.297 393 S C -0.352 174.396 174.600 0.247 0.000 1.112 393 S CA 0.238 58.624 58.200 0.310 0.000 1.043 393 S CB 1.308 64.731 63.200 0.372 0.000 1.054 393 S HN 0.955 nan 8.310 nan 0.000 0.516 394 G N 2.253 111.155 108.800 0.170 0.000 2.348 394 G HA2 0.241 4.210 3.960 0.015 0.000 0.296 394 G HA3 0.241 4.210 3.960 0.015 0.000 0.296 394 G C 0.293 175.128 174.900 -0.108 0.000 1.258 394 G CA -0.431 44.673 45.100 0.007 0.000 0.868 394 G HN 0.531 nan 8.290 nan 0.000 0.488 395 I N -0.242 120.236 120.570 -0.153 0.000 2.145 395 I HA -0.095 4.084 4.170 0.015 0.000 0.244 395 I C 1.142 177.159 176.117 -0.166 0.000 1.075 395 I CA 1.637 62.774 61.300 -0.272 0.000 1.332 395 I CB -1.271 36.435 38.000 -0.491 0.000 1.033 395 I HN 0.085 nan 8.210 nan 0.000 0.410 396 V N 1.354 121.236 119.914 -0.053 0.000 2.407 396 V HA 0.305 4.434 4.120 0.015 0.000 0.291 396 V C 0.222 176.340 176.094 0.040 0.000 1.018 396 V CA -0.607 61.682 62.300 -0.018 0.000 0.842 396 V CB 1.537 33.379 31.823 0.031 0.000 0.996 396 V HN 0.129 nan 8.190 nan 0.000 0.426 397 S N 2.613 118.339 115.700 0.044 0.000 2.645 397 S HA 0.878 5.357 4.470 0.015 0.000 0.266 397 S C 0.521 175.280 174.600 0.264 0.000 1.258 397 S CA 0.121 58.416 58.200 0.159 0.000 0.990 397 S CB 1.724 65.013 63.200 0.148 0.000 0.967 397 S HN 1.167 nan 8.310 nan 0.000 0.556 398 G N -0.791 108.141 108.800 0.221 0.000 2.706 398 G HA2 0.565 4.534 3.960 0.015 0.000 0.307 398 G HA3 0.565 4.534 3.960 0.015 0.000 0.307 398 G C -1.993 172.724 174.900 -0.305 0.000 1.307 398 G CA -0.481 44.566 45.100 -0.088 0.000 0.790 398 G HN 0.632 nan 8.290 nan 0.000 0.503 399 V N 0.917 120.596 119.914 -0.392 0.000 2.483 399 V HA 0.283 4.412 4.120 0.015 0.000 0.297 399 V C 0.940 176.991 176.094 -0.072 0.000 1.027 399 V CA -0.400 61.737 62.300 -0.272 0.000 0.855 399 V CB 1.412 32.950 31.823 -0.475 0.000 0.995 399 V HN 0.881 nan 8.190 nan 0.000 0.424 400 Q N 2.907 122.726 119.800 0.032 0.000 2.096 400 Q HA 0.050 4.399 4.340 0.015 0.000 0.204 400 Q C 0.655 176.672 176.000 0.029 0.000 0.982 400 Q CA 1.632 57.458 55.803 0.038 0.000 0.850 400 Q CB 0.273 29.047 28.738 0.060 0.000 0.901 400 Q HN 0.886 nan 8.270 nan 0.000 0.422 401 A N -0.001 122.841 122.820 0.037 0.000 2.577 401 A HA 0.526 4.855 4.320 0.015 0.000 0.297 401 A C -1.984 175.634 177.584 0.057 0.000 1.060 401 A CA -0.648 51.417 52.037 0.046 0.000 0.697 401 A CB 1.411 20.439 19.000 0.048 0.000 1.281 401 A HN 0.096 nan 8.150 nan 0.000 0.402 402 L N 3.082 124.355 121.223 0.084 0.000 2.490 402 L HA 0.570 4.919 4.340 0.015 0.000 0.256 402 L C -2.716 174.234 176.870 0.133 0.000 1.089 402 L CA -1.547 53.349 54.840 0.094 0.000 0.916 402 L CB 1.730 43.840 42.059 0.086 0.000 1.188 402 L HN 0.403 nan 8.230 nan 0.000 0.476 403 P HA 0.357 nan 4.420 nan 0.000 0.286 403 P C -1.057 176.327 177.300 0.141 0.000 1.269 403 P CA -0.004 63.166 63.100 0.116 0.000 0.787 403 P CB 1.069 32.812 31.700 0.073 0.000 0.920 404 L N 3.194 124.541 121.223 0.207 0.000 2.341 404 L HA 0.747 5.096 4.340 0.015 0.000 0.267 404 L C 0.193 177.215 176.870 0.254 0.000 1.009 404 L CA -1.247 53.771 54.840 0.297 0.000 0.819 404 L CB 2.271 44.591 42.059 0.436 0.000 1.323 404 L HN 0.188 nan 8.230 nan 0.000 0.425 405 V N -1.294 118.799 119.914 0.297 0.000 2.962 405 V HA 0.808 4.937 4.120 0.015 0.000 0.313 405 V C -1.521 174.829 176.094 0.426 0.000 1.099 405 V CA -0.560 61.812 62.300 0.121 0.000 0.971 405 V CB 1.741 33.567 31.823 0.005 0.000 1.028 405 V HN 0.957 nan 8.190 nan 0.000 0.430 406 W N 0.788 122.158 121.300 0.117 0.000 3.025 406 W HA 0.738 5.407 4.660 0.015 0.000 0.343 406 W C -1.489 175.067 176.519 0.062 0.000 1.246 406 W CA -0.712 56.703 57.345 0.116 0.000 1.178 406 W CB 0.959 30.514 29.460 0.159 0.000 1.463 406 W HN 0.653 nan 8.180 nan 0.000 0.578 407 D N 2.053 122.614 120.400 0.270 0.000 2.316 407 D HA 0.289 4.938 4.640 0.015 0.000 0.245 407 D C -1.401 175.053 176.300 0.256 0.000 1.171 407 D CA -2.327 51.762 54.000 0.149 0.000 0.856 407 D CB 1.815 42.686 40.800 0.119 0.000 1.090 407 D HN 0.051 nan 8.370 nan 0.000 0.476 408 P HA -0.136 nan 4.420 nan 0.000 0.217 408 P C 0.994 178.380 177.300 0.142 0.000 1.148 408 P CA 1.215 64.446 63.100 0.219 0.000 0.828 408 P CB 0.166 31.928 31.700 0.104 0.000 0.783 409 A N -0.286 122.592 122.820 0.097 0.000 2.024 409 A HA -0.187 4.142 4.320 0.015 0.000 0.220 409 A C 2.055 179.678 177.584 0.064 0.000 1.164 409 A CA 2.274 54.350 52.037 0.064 0.000 0.643 409 A CB -1.868 17.161 19.000 0.048 0.000 0.806 409 A HN 0.375 nan 8.150 nan 0.000 0.451 410 T N -2.166 112.443 114.554 0.092 0.000 3.169 410 T HA 0.195 4.554 4.350 0.015 0.000 0.250 410 T C 0.664 175.391 174.700 0.046 0.000 1.111 410 T CA 0.709 62.852 62.100 0.073 0.000 1.010 410 T CB -0.968 67.957 68.868 0.094 0.000 0.984 410 T HN 0.567 nan 8.240 nan 0.000 0.537 411 T N -0.645 113.934 114.554 0.042 0.000 2.940 411 T HA 0.755 5.114 4.350 0.015 0.000 0.288 411 T C -1.139 173.543 174.700 -0.030 0.000 1.033 411 T CA -1.007 61.080 62.100 -0.022 0.000 1.033 411 T CB 1.937 70.783 68.868 -0.037 0.000 1.079 411 T HN 0.030 nan 8.240 nan 0.000 0.496 412 K N 0.974 121.333 120.400 -0.068 0.000 2.463 412 K HA 0.735 5.064 4.320 0.015 0.000 0.255 412 K C -0.411 176.146 176.600 -0.071 0.000 0.942 412 K CA -0.419 55.836 56.287 -0.054 0.000 0.814 412 K CB 1.993 34.466 32.500 -0.045 0.000 1.122 412 K HN 0.925 nan 8.250 nan 0.000 0.425 413 A N 2.258 125.048 122.820 -0.049 0.000 2.286 413 A HA 0.779 5.108 4.320 0.015 0.000 0.286 413 A C -0.418 177.144 177.584 -0.037 0.000 1.097 413 A CA -0.389 51.619 52.037 -0.048 0.000 0.821 413 A CB 0.579 19.561 19.000 -0.031 0.000 1.076 413 A HN 0.436 nan 8.150 nan 0.000 0.490 414 V N 0.000 119.893 119.914 -0.036 0.000 2.409 414 V HA 0.000 4.129 4.120 0.015 0.000 0.244 414 V CA 0.000 62.287 62.300 -0.021 0.000 1.235 414 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556