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 2irw_1_B DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLIRNPSRKI DATA SEQUENCE LEFLYSTSYN MDRF 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.657 176.600 0.095 0.000 1.382 26 E CA 0.000 56.443 56.400 0.072 0.000 0.976 26 E CB 0.000 29.732 29.700 0.053 0.000 0.812 27 F N 2.741 122.687 119.950 -0.007 0.000 2.506 27 F HA 0.395 4.922 4.527 -0.000 0.000 0.351 27 F C -0.139 175.657 175.800 -0.006 0.000 1.136 27 F CA 0.598 58.593 58.000 -0.009 0.000 1.298 27 F CB 0.550 39.540 39.000 -0.017 0.000 1.145 27 F HN 0.333 nan 8.300 nan 0.000 0.593 28 R N 5.387 125.240 120.500 -1.078 0.000 2.548 28 R HA 0.221 4.561 4.340 -0.000 0.000 0.280 28 R C -2.181 173.473 176.300 -1.078 0.000 1.061 28 R CA -1.583 54.049 56.100 -0.780 0.000 0.915 28 R CB 1.807 31.896 30.300 -0.353 0.000 1.210 28 R HN 0.310 nan 8.270 nan 0.000 0.442 29 P HA -0.199 nan 4.420 nan 0.000 0.218 29 P C 0.256 177.445 177.300 -0.184 0.000 1.146 29 P CA 1.261 64.223 63.100 -0.230 0.000 0.813 29 P CB 0.410 32.102 31.700 -0.015 0.000 0.778 30 E N -1.167 118.912 120.200 -0.201 0.000 2.160 30 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 30 E C 1.871 178.401 176.600 -0.117 0.000 0.991 30 E CA 1.141 57.466 56.400 -0.126 0.000 0.810 30 E CB -0.908 28.725 29.700 -0.111 0.000 0.742 30 E HN 0.297 nan 8.360 nan 0.000 0.466 31 M N -0.283 119.201 119.600 -0.193 0.000 2.260 31 M HA -0.151 4.329 4.480 -0.000 0.000 0.261 31 M C 1.065 177.351 176.300 -0.023 0.000 1.066 31 M CA 0.888 56.116 55.300 -0.119 0.000 1.082 31 M CB 0.045 32.543 32.600 -0.170 0.000 1.388 31 M HN 0.110 nan 8.290 nan 0.000 0.419 32 L N -0.640 120.583 121.223 0.001 0.000 2.585 32 L HA 0.115 4.455 4.340 -0.000 0.000 0.226 32 L C 1.045 177.937 176.870 0.036 0.000 1.113 32 L CA 0.510 55.382 54.840 0.053 0.000 0.876 32 L CB -0.768 41.353 42.059 0.103 0.000 1.072 32 L HN 0.252 nan 8.230 nan 0.000 0.468 33 Q N 0.909 120.714 119.800 0.008 0.000 2.244 33 Q HA 0.150 4.490 4.340 -0.000 0.000 0.278 33 Q C 1.130 177.144 176.000 0.024 0.000 1.093 33 Q CA 1.119 56.923 55.803 0.002 0.000 0.916 33 Q CB 0.490 29.219 28.738 -0.014 0.000 1.159 33 Q HN 0.542 nan 8.270 nan 0.000 0.384 34 G N 4.052 112.869 108.800 0.028 0.000 2.179 34 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 34 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 34 G C 0.088 175.118 174.900 0.217 0.000 0.977 34 G CA 0.215 45.382 45.100 0.111 0.000 0.641 34 G HN 0.514 nan 8.290 nan 0.000 0.533 35 K N 0.648 121.129 120.400 0.135 0.000 2.295 35 K HA 0.371 4.691 4.320 -0.000 0.000 0.270 35 K C 0.377 177.078 176.600 0.169 0.000 1.011 35 K CA 0.079 56.439 56.287 0.122 0.000 0.953 35 K CB 0.717 33.265 32.500 0.080 0.000 0.956 35 K HN 0.347 nan 8.250 nan 0.000 0.477 36 K N 1.409 121.873 120.400 0.107 0.000 2.281 36 K HA 0.334 4.654 4.320 -0.000 0.000 0.272 36 K C -0.721 175.918 176.600 0.066 0.000 1.048 36 K CA -0.489 55.854 56.287 0.092 0.000 0.898 36 K CB 1.234 33.726 32.500 -0.013 0.000 1.128 36 K HN 0.164 nan 8.250 nan 0.000 0.460 37 V N 4.667 124.635 119.914 0.091 0.000 2.656 37 V HA 0.456 4.576 4.120 -0.000 0.000 0.307 37 V C -0.289 175.854 176.094 0.081 0.000 1.051 37 V CA -0.916 61.428 62.300 0.073 0.000 0.893 37 V CB 1.818 33.689 31.823 0.080 0.000 0.999 37 V HN 0.645 nan 8.190 nan 0.000 0.426 38 I N 4.022 124.634 120.570 0.070 0.000 2.354 38 I HA 0.529 4.699 4.170 -0.000 0.000 0.292 38 I C -0.781 175.408 176.117 0.119 0.000 0.989 38 I CA -0.718 60.654 61.300 0.120 0.000 1.188 38 I CB 1.960 40.028 38.000 0.113 0.000 1.342 38 I HN 0.301 nan 8.210 nan 0.000 0.457 39 V N 4.553 124.553 119.914 0.144 0.000 2.444 39 V HA 0.387 4.507 4.120 -0.000 0.000 0.294 39 V C 0.247 176.396 176.094 0.092 0.000 1.022 39 V CA -0.642 61.712 62.300 0.090 0.000 0.850 39 V CB 1.748 33.608 31.823 0.061 0.000 0.992 39 V HN 0.843 nan 8.190 nan 0.000 0.426 40 T N 0.484 115.076 114.554 0.063 0.000 2.934 40 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 40 T C 0.897 175.643 174.700 0.076 0.000 1.005 40 T CA 0.164 62.299 62.100 0.057 0.000 1.041 40 T CB 1.484 70.459 68.868 0.178 0.000 1.042 40 T HN 1.945 nan 8.240 nan 0.000 0.505 41 G N 0.649 109.488 108.800 0.064 0.000 2.386 41 G HA2 0.039 3.999 3.960 -0.000 0.000 0.295 41 G HA3 0.039 3.999 3.960 -0.000 0.000 0.295 41 G C 0.540 175.456 174.900 0.027 0.000 0.979 41 G CA -0.003 45.139 45.100 0.070 0.000 1.193 41 G HN 1.571 nan 8.290 nan 0.000 0.508 42 A N 0.003 122.824 122.820 0.002 0.000 2.500 42 A HA 0.622 4.942 4.320 -0.000 0.000 0.267 42 A C 2.039 179.590 177.584 -0.056 0.000 1.290 42 A CA 1.226 53.246 52.037 -0.028 0.000 0.928 42 A CB -0.035 18.959 19.000 -0.010 0.000 1.066 42 A HN 1.605 nan 8.150 nan 0.000 0.516 43 S N 0.390 116.065 115.700 -0.043 0.000 2.489 43 S HA 0.096 4.566 4.470 -0.000 0.000 0.228 43 S C 0.712 175.276 174.600 -0.059 0.000 0.995 43 S CA 0.647 58.814 58.200 -0.054 0.000 0.934 43 S CB -0.320 62.850 63.200 -0.049 0.000 0.771 43 S HN 0.729 nan 8.310 nan 0.000 0.522 44 K N -1.831 118.535 120.400 -0.058 0.000 2.614 44 K HA 0.562 4.882 4.320 -0.000 0.000 0.293 44 K C 0.604 177.176 176.600 -0.047 0.000 1.045 44 K CA -0.664 55.592 56.287 -0.052 0.000 0.880 44 K CB 0.128 32.611 32.500 -0.028 0.000 1.552 44 K HN 0.362 nan 8.250 nan 0.000 0.404 45 G N 1.086 109.866 108.800 -0.033 0.000 2.594 45 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.297 45 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.297 45 G C 0.855 175.739 174.900 -0.025 0.000 1.273 45 G CA 0.633 45.724 45.100 -0.016 0.000 0.974 45 G HN 0.684 nan 8.290 nan 0.000 0.552 46 I N 1.833 122.400 120.570 -0.005 0.000 2.264 46 I HA -0.108 4.062 4.170 -0.000 0.000 0.248 46 I C 3.082 179.185 176.117 -0.024 0.000 1.111 46 I CA 1.807 63.105 61.300 -0.004 0.000 1.382 46 I CB -0.854 37.152 38.000 0.010 0.000 1.060 46 I HN 0.649 nan 8.210 nan 0.000 0.418 47 G N 0.770 109.555 108.800 -0.026 0.000 2.480 47 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.216 47 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.216 47 G C 1.747 176.590 174.900 -0.095 0.000 1.200 47 G CA 0.924 46.002 45.100 -0.036 0.000 0.782 47 G HN 0.282 nan 8.290 nan 0.000 0.554 48 R N 0.150 120.555 120.500 -0.159 0.000 2.096 48 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 48 R C 2.489 178.473 176.300 -0.526 0.000 1.139 48 R CA 1.724 57.605 56.100 -0.364 0.000 0.952 48 R CB -0.230 29.861 30.300 -0.349 0.000 0.854 48 R HN 0.253 nan 8.270 nan 0.000 0.436 49 E N 0.403 120.448 120.200 -0.258 0.000 2.085 49 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 49 E C 2.017 178.660 176.600 0.071 0.000 0.994 49 E CA 1.569 57.917 56.400 -0.085 0.000 0.801 49 E CB -0.229 29.502 29.700 0.052 0.000 0.743 49 E HN 0.498 nan 8.360 nan 0.000 0.453 50 M N -0.007 119.620 119.600 0.046 0.000 2.086 50 M HA -0.128 4.352 4.480 -0.000 0.000 0.261 50 M C 2.399 178.756 176.300 0.095 0.000 1.067 50 M CA 1.490 56.847 55.300 0.096 0.000 1.116 50 M CB -0.324 32.286 32.600 0.017 0.000 1.348 50 M HN 0.062 nan 8.290 nan 0.000 0.407 51 A N -0.191 122.630 122.820 0.002 0.000 1.940 51 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 51 A C 1.794 179.484 177.584 0.178 0.000 1.176 51 A CA 1.588 53.653 52.037 0.046 0.000 0.631 51 A CB -0.927 18.059 19.000 -0.024 0.000 0.814 51 A HN 0.458 nan 8.150 nan 0.000 0.446 52 Y N -0.513 119.826 120.300 0.066 0.000 2.184 52 Y HA -0.128 4.422 4.550 -0.000 0.000 0.290 52 Y C 2.601 178.491 175.900 -0.017 0.000 1.129 52 Y CA 0.765 58.876 58.100 0.018 0.000 1.144 52 Y CB -1.247 37.213 38.460 0.000 0.000 0.995 52 Y HN 0.463 nan 8.280 nan 0.000 0.513 53 H N -0.152 119.028 119.070 0.185 0.000 2.353 53 H HA -0.150 4.406 4.556 -0.000 0.000 0.298 53 H C 2.356 177.740 175.328 0.094 0.000 1.103 53 H CA 1.848 57.962 56.048 0.109 0.000 1.293 53 H CB -0.464 29.335 29.762 0.062 0.000 1.372 53 H HN 0.299 nan 8.280 nan 0.000 0.501 54 L N 0.059 121.413 121.223 0.217 0.000 2.056 54 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 54 L C 2.963 179.894 176.870 0.103 0.000 1.078 54 L CA 0.866 55.792 54.840 0.144 0.000 0.749 54 L CB -0.460 41.672 42.059 0.121 0.000 0.901 54 L HN 0.196 nan 8.230 nan 0.000 0.433 55 A N 0.092 122.976 122.820 0.107 0.000 1.908 55 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 55 A C 2.332 179.924 177.584 0.013 0.000 1.181 55 A CA 1.797 53.865 52.037 0.052 0.000 0.627 55 A CB -0.368 18.669 19.000 0.061 0.000 0.818 55 A HN 0.313 nan 8.150 nan 0.000 0.445 56 K N -1.222 119.196 120.400 0.030 0.000 2.148 56 K HA 0.037 4.357 4.320 -0.000 0.000 0.204 56 K C 1.568 178.186 176.600 0.030 0.000 1.050 56 K CA 1.419 57.713 56.287 0.012 0.000 0.942 56 K CB -0.165 32.350 32.500 0.024 0.000 0.724 56 K HN 0.498 nan 8.250 nan 0.000 0.446 57 M N -0.348 119.288 119.600 0.060 0.000 2.561 57 M HA 0.098 4.578 4.480 -0.000 0.000 0.238 57 M C 0.455 176.763 176.300 0.014 0.000 1.131 57 M CA 0.313 55.644 55.300 0.051 0.000 1.046 57 M CB 0.820 33.477 32.600 0.095 0.000 1.532 57 M HN 0.291 nan 8.290 nan 0.000 0.497 58 G N 1.362 110.158 108.800 -0.007 0.000 2.272 58 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.280 58 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.280 58 G C -0.014 174.840 174.900 -0.077 0.000 1.067 58 G CA 0.119 45.189 45.100 -0.050 0.000 0.902 58 G HN 0.674 nan 8.290 nan 0.000 0.500 59 A N 0.087 122.882 122.820 -0.043 0.000 2.269 59 A HA 0.779 5.099 4.320 -0.000 0.000 0.319 59 A C 0.409 177.940 177.584 -0.089 0.000 1.110 59 A CA -0.657 51.365 52.037 -0.025 0.000 0.847 59 A CB 0.598 19.631 19.000 0.055 0.000 1.161 59 A HN 0.489 nan 8.150 nan 0.000 0.497 60 H N -0.355 118.746 119.070 0.051 0.000 2.610 60 H HA 0.457 5.013 4.556 -0.000 0.000 0.336 60 H C -0.964 174.410 175.328 0.077 0.000 1.087 60 H CA 0.169 56.256 56.048 0.065 0.000 1.405 60 H CB 1.228 31.022 29.762 0.053 0.000 1.460 60 H HN 0.276 nan 8.280 nan 0.000 0.538 61 V N 4.211 124.251 119.914 0.210 0.000 2.623 61 V HA 0.135 4.255 4.120 -0.000 0.000 0.304 61 V C -0.365 175.852 176.094 0.205 0.000 1.054 61 V CA -0.753 61.650 62.300 0.173 0.000 0.882 61 V CB 2.220 34.127 31.823 0.140 0.000 1.002 61 V HN 0.446 nan 8.190 nan 0.000 0.424 62 V N 5.739 125.767 119.914 0.190 0.000 2.384 62 V HA 0.617 4.737 4.120 -0.000 0.000 0.287 62 V C -0.085 176.177 176.094 0.280 0.000 1.020 62 V CA -0.597 61.845 62.300 0.236 0.000 0.850 62 V CB 1.861 33.782 31.823 0.162 0.000 0.987 62 V HN 0.738 nan 8.190 nan 0.000 0.436 63 V N 1.988 122.078 119.914 0.292 0.000 2.881 63 V HA 0.980 5.100 4.120 -0.000 0.000 0.316 63 V C -0.258 175.976 176.094 0.234 0.000 1.070 63 V CA -0.329 62.110 62.300 0.231 0.000 0.976 63 V CB 1.938 33.857 31.823 0.161 0.000 1.038 63 V HN 0.861 nan 8.190 nan 0.000 0.446 64 T N 0.988 115.591 114.554 0.081 0.000 2.889 64 T HA 0.887 5.237 4.350 -0.000 0.000 0.315 64 T C -0.579 174.086 174.700 -0.059 0.000 1.291 64 T CA 0.473 62.547 62.100 -0.043 0.000 1.028 64 T CB 1.605 70.174 68.868 -0.499 0.000 1.235 64 T HN 2.266 nan 8.240 nan 0.000 0.491 65 A N 2.699 125.488 122.820 -0.053 0.000 3.269 65 A HA 0.635 4.955 4.320 -0.000 0.000 0.296 65 A C 0.241 177.776 177.584 -0.081 0.000 1.061 65 A CA -0.435 51.564 52.037 -0.064 0.000 0.577 65 A CB 0.191 19.167 19.000 -0.040 0.000 1.557 65 A HN 0.738 nan 8.150 nan 0.000 0.712 66 R N -0.143 120.307 120.500 -0.083 0.000 2.146 66 R HA 0.209 4.549 4.340 -0.000 0.000 0.206 66 R C 0.658 176.910 176.300 -0.079 0.000 1.049 66 R CA 1.006 57.043 56.100 -0.105 0.000 1.029 66 R CB 0.154 30.398 30.300 -0.093 0.000 0.949 66 R HN 0.504 nan 8.270 nan 0.000 0.471 67 S N 1.716 117.375 115.700 -0.069 0.000 2.400 67 S HA 0.066 4.536 4.470 -0.000 0.000 0.295 67 S C 0.987 175.521 174.600 -0.110 0.000 1.113 67 S CA -0.496 57.661 58.200 -0.072 0.000 1.064 67 S CB 0.701 63.864 63.200 -0.061 0.000 0.990 67 S HN 0.291 nan 8.310 nan 0.000 0.502 68 K N 3.672 124.010 120.400 -0.104 0.000 2.288 68 K HA 0.016 4.336 4.320 -0.000 0.000 0.201 68 K C 1.276 177.719 176.600 -0.261 0.000 1.048 68 K CA 1.187 57.356 56.287 -0.197 0.000 0.956 68 K CB -0.035 32.459 32.500 -0.010 0.000 0.746 68 K HN 0.440 nan 8.250 nan 0.000 0.461 69 E N 1.017 121.133 120.200 -0.140 0.000 2.017 69 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 69 E C 1.943 178.464 176.600 -0.132 0.000 0.997 69 E CA 2.405 58.738 56.400 -0.112 0.000 0.804 69 E CB -0.447 29.215 29.700 -0.062 0.000 0.757 69 E HN 0.560 nan 8.360 nan 0.000 0.448 70 T N -0.182 114.302 114.554 -0.116 0.000 2.962 70 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 70 T C 1.898 176.522 174.700 -0.126 0.000 1.088 70 T CA 0.676 62.720 62.100 -0.093 0.000 1.127 70 T CB -0.136 68.693 68.868 -0.066 0.000 0.883 70 T HN 0.014 nan 8.240 nan 0.000 0.493 71 L N 0.170 121.251 121.223 -0.236 0.000 2.095 71 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 71 L C 3.058 179.693 176.870 -0.392 0.000 1.080 71 L CA 1.049 55.692 54.840 -0.328 0.000 0.759 71 L CB -0.447 41.317 42.059 -0.491 0.000 0.914 71 L HN 0.210 nan 8.230 nan 0.000 0.439 72 Q N 0.023 119.524 119.800 -0.499 0.000 2.077 72 Q HA -0.273 4.067 4.340 -0.000 0.000 0.206 72 Q C 2.212 178.182 176.000 -0.049 0.000 0.989 72 Q CA 1.835 57.502 55.803 -0.225 0.000 0.853 72 Q CB -0.034 28.627 28.738 -0.129 0.000 0.907 72 Q HN 0.349 nan 8.270 nan 0.000 0.418 73 K N -0.266 120.105 120.400 -0.048 0.000 2.032 73 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 73 K C 2.042 178.700 176.600 0.096 0.000 1.048 73 K CA 1.492 57.790 56.287 0.018 0.000 0.927 73 K CB -0.136 32.365 32.500 0.001 0.000 0.712 73 K HN 0.047 nan 8.250 nan 0.000 0.441 74 V N 0.926 120.900 119.914 0.101 0.000 2.407 74 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 74 V C 2.213 178.454 176.094 0.245 0.000 1.055 74 V CA 1.404 63.840 62.300 0.227 0.000 1.049 74 V CB -0.292 31.587 31.823 0.094 0.000 0.662 74 V HN 0.108 nan 8.190 nan 0.000 0.455 75 V N -0.189 119.816 119.914 0.151 0.000 2.307 75 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 75 V C 2.555 178.715 176.094 0.109 0.000 1.045 75 V CA 2.289 64.677 62.300 0.146 0.000 1.024 75 V CB -0.612 31.320 31.823 0.183 0.000 0.651 75 V HN 0.570 nan 8.190 nan 0.000 0.449 76 S N -0.836 114.923 115.700 0.099 0.000 2.353 76 S HA -0.293 4.177 4.470 -0.000 0.000 0.222 76 S C 1.996 176.636 174.600 0.067 0.000 1.035 76 S CA 2.093 60.335 58.200 0.070 0.000 1.025 76 S CB -0.489 62.751 63.200 0.066 0.000 0.902 76 S HN 0.767 nan 8.310 nan 0.000 0.440 77 H N -0.015 119.048 119.070 -0.011 0.000 2.457 77 H HA 0.023 4.579 4.556 -0.000 0.000 0.294 77 H C 2.124 177.390 175.328 -0.104 0.000 1.064 77 H CA 1.033 57.013 56.048 -0.114 0.000 1.330 77 H CB -0.493 29.121 29.762 -0.246 0.000 1.395 77 H HN 0.354 nan 8.280 nan 0.000 0.541 78 C N -0.391 118.941 119.300 0.053 0.000 2.453 78 C HA -0.072 4.388 4.460 -0.000 0.000 0.277 78 C C 2.824 177.785 174.990 -0.048 0.000 1.262 78 C CA 0.811 59.854 59.018 0.042 0.000 1.718 78 C CB -1.041 26.785 27.740 0.144 0.000 2.031 78 C HN 0.549 nan 8.230 nan 0.000 0.480 79 L N 0.351 121.551 121.223 -0.039 0.000 2.017 79 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 79 L C 2.638 179.450 176.870 -0.096 0.000 1.073 79 L CA 1.628 56.433 54.840 -0.058 0.000 0.745 79 L CB -0.808 41.226 42.059 -0.042 0.000 0.894 79 L HN 0.430 nan 8.230 nan 0.000 0.432 80 E N 0.217 120.336 120.200 -0.135 0.000 2.070 80 E HA -0.257 4.093 4.350 -0.000 0.000 0.197 80 E C 2.195 178.658 176.600 -0.227 0.000 1.004 80 E CA 1.366 57.655 56.400 -0.185 0.000 0.805 80 E CB -0.220 29.328 29.700 -0.255 0.000 0.744 80 E HN 0.468 nan 8.360 nan 0.000 0.451 81 L N -0.740 120.298 121.223 -0.308 0.000 2.551 81 L HA 0.016 4.356 4.340 -0.000 0.000 0.228 81 L C 1.205 177.992 176.870 -0.138 0.000 1.153 81 L CA 0.553 55.238 54.840 -0.257 0.000 0.851 81 L CB -0.009 41.868 42.059 -0.302 0.000 0.959 81 L HN 0.323 nan 8.230 nan 0.000 0.451 82 G N -0.057 108.675 108.800 -0.113 0.000 2.226 82 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.176 82 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.176 82 G C 0.195 175.052 174.900 -0.072 0.000 1.042 82 G CA -0.289 44.763 45.100 -0.080 0.000 0.732 82 G HN 0.425 nan 8.290 nan 0.000 0.494 83 A N -0.049 122.730 122.820 -0.069 0.000 2.445 83 A HA 0.796 5.116 4.320 -0.000 0.000 0.242 83 A C 1.801 179.312 177.584 -0.123 0.000 1.075 83 A CA 0.943 52.937 52.037 -0.072 0.000 0.777 83 A CB 0.464 19.444 19.000 -0.033 0.000 1.013 83 A HN 1.875 nan 8.150 nan 0.000 0.493 84 A N 1.692 124.373 122.820 -0.232 0.000 1.972 84 A HA 0.281 4.601 4.320 -0.000 0.000 0.219 84 A C 1.215 178.635 177.584 -0.273 0.000 1.169 84 A CA 1.904 53.710 52.037 -0.386 0.000 0.635 84 A CB -0.612 17.866 19.000 -0.871 0.000 0.810 84 A HN 2.170 nan 8.150 nan 0.000 0.446 85 S N -4.037 111.569 115.700 -0.157 0.000 2.595 85 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 85 S C -0.903 173.739 174.600 0.071 0.000 1.145 85 S CA -0.163 58.072 58.200 0.057 0.000 0.825 85 S CB 0.986 64.376 63.200 0.316 0.000 1.107 85 S HN 1.748 nan 8.310 nan 0.000 0.461 86 A N 1.425 124.231 122.820 -0.022 0.000 2.488 86 A HA 0.810 5.130 4.320 -0.000 0.000 0.295 86 A C -1.240 176.213 177.584 -0.218 0.000 1.045 86 A CA -0.593 51.445 52.037 0.001 0.000 0.703 86 A CB 1.019 20.032 19.000 0.023 0.000 1.271 86 A HN 0.882 nan 8.150 nan 0.000 0.400 87 H N 0.376 119.530 119.070 0.140 0.000 2.980 87 H HA 0.576 5.132 4.556 -0.000 0.000 0.367 87 H C -1.559 173.897 175.328 0.212 0.000 1.206 87 H CA -0.186 55.937 56.048 0.125 0.000 1.126 87 H CB 2.241 32.032 29.762 0.048 0.000 1.838 87 H HN 0.845 nan 8.280 nan 0.000 0.552 88 Y N -0.444 120.002 120.300 0.244 0.000 2.570 88 Y HA 0.757 5.307 4.550 -0.000 0.000 0.345 88 Y C -1.371 174.668 175.900 0.231 0.000 1.014 88 Y CA -1.141 57.085 58.100 0.209 0.000 1.063 88 Y CB 1.392 39.933 38.460 0.135 0.000 1.272 88 Y HN 0.397 nan 8.280 nan 0.000 0.477 89 I N 2.754 123.552 120.570 0.380 0.000 2.534 89 I HA 0.712 4.882 4.170 -0.000 0.000 0.288 89 I C -0.686 175.667 176.117 0.394 0.000 1.077 89 I CA -1.240 60.264 61.300 0.340 0.000 1.051 89 I CB 2.072 40.362 38.000 0.484 0.000 1.234 89 I HN 0.931 nan 8.210 nan 0.000 0.425 90 A N 4.318 127.333 122.820 0.324 0.000 2.312 90 A HA 1.007 5.327 4.320 -0.000 0.000 0.328 90 A C 0.048 177.492 177.584 -0.233 0.000 1.158 90 A CA -0.257 51.851 52.037 0.119 0.000 0.821 90 A CB 1.332 20.415 19.000 0.138 0.000 1.170 90 A HN 1.038 nan 8.150 nan 0.000 0.490 91 G N -0.713 107.778 108.800 -0.515 0.000 2.347 91 G HA2 0.472 4.432 3.960 -0.000 0.000 0.303 91 G HA3 0.472 4.432 3.960 -0.000 0.000 0.303 91 G C -0.598 173.813 174.900 -0.816 0.000 1.481 91 G CA 0.012 44.451 45.100 -1.101 0.000 0.914 91 G HN 1.165 nan 8.290 nan 0.000 0.638 92 T N 0.810 115.021 114.554 -0.570 0.000 2.856 92 T HA 0.443 4.793 4.350 -0.000 0.000 0.292 92 T C 1.557 176.226 174.700 -0.052 0.000 0.980 92 T CA -0.461 61.504 62.100 -0.226 0.000 1.091 92 T CB 0.539 69.332 68.868 -0.127 0.000 0.936 92 T HN 0.375 nan 8.240 nan 0.000 0.503 93 M N 3.432 123.015 119.600 -0.028 0.000 2.628 93 M HA 0.125 4.605 4.480 -0.000 0.000 0.232 93 M C 1.580 177.920 176.300 0.066 0.000 1.128 93 M CA 0.621 55.926 55.300 0.008 0.000 1.040 93 M CB -0.759 31.670 32.600 -0.285 0.000 1.608 93 M HN 0.754 nan 8.290 nan 0.000 0.507 94 E N 0.138 120.368 120.200 0.051 0.000 2.208 94 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 94 E C 0.480 177.117 176.600 0.063 0.000 0.988 94 E CA 0.440 56.873 56.400 0.055 0.000 0.828 94 E CB 0.149 29.872 29.700 0.037 0.000 0.763 94 E HN 0.298 nan 8.360 nan 0.000 0.478 95 D N 0.396 120.845 120.400 0.081 0.000 2.393 95 D HA 0.016 4.656 4.640 -0.000 0.000 0.232 95 D C 0.820 177.205 176.300 0.142 0.000 1.192 95 D CA -0.063 53.999 54.000 0.104 0.000 0.882 95 D CB 0.765 41.628 40.800 0.104 0.000 1.038 95 D HN -0.097 nan 8.370 nan 0.000 0.499 96 M N 2.176 121.831 119.600 0.092 0.000 2.319 96 M HA -0.086 4.394 4.480 -0.000 0.000 0.265 96 M C 1.683 178.024 176.300 0.070 0.000 1.068 96 M CA 0.823 56.166 55.300 0.071 0.000 1.118 96 M CB -0.933 31.690 32.600 0.040 0.000 1.395 96 M HN 0.302 nan 8.290 nan 0.000 0.435 97 T N 0.500 115.107 114.554 0.088 0.000 2.737 97 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 97 T C 1.569 176.337 174.700 0.113 0.000 1.038 97 T CA 1.178 63.328 62.100 0.084 0.000 1.144 97 T CB -0.571 68.349 68.868 0.085 0.000 0.866 97 T HN 0.320 nan 8.240 nan 0.000 0.434 98 F N 2.608 122.576 119.950 0.029 0.000 2.134 98 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 98 F C 2.458 178.306 175.800 0.080 0.000 1.097 98 F CA 0.846 58.872 58.000 0.042 0.000 1.264 98 F CB -0.761 38.245 39.000 0.011 0.000 1.001 98 F HN 0.149 nan 8.300 nan 0.000 0.479 99 A N -0.130 122.612 122.820 -0.129 0.000 1.933 99 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 99 A C 2.302 179.820 177.584 -0.110 0.000 1.175 99 A CA 1.835 53.766 52.037 -0.178 0.000 0.628 99 A CB -0.943 18.051 19.000 -0.010 0.000 0.814 99 A HN 0.577 nan 8.150 nan 0.000 0.444 100 E N -0.593 119.567 120.200 -0.067 0.000 2.028 100 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 100 E C 2.277 178.827 176.600 -0.083 0.000 0.988 100 E CA 1.259 57.629 56.400 -0.050 0.000 0.799 100 E CB -0.121 29.567 29.700 -0.020 0.000 0.755 100 E HN 0.758 nan 8.360 nan 0.000 0.447 101 Q N -0.329 119.421 119.800 -0.083 0.000 2.124 101 Q HA -0.177 4.163 4.340 -0.000 0.000 0.202 101 Q C 2.026 177.945 176.000 -0.134 0.000 0.977 101 Q CA 1.495 57.252 55.803 -0.077 0.000 0.850 101 Q CB -0.256 28.481 28.738 -0.001 0.000 0.901 101 Q HN 0.287 nan 8.270 nan 0.000 0.429 102 F N 0.736 120.430 119.950 -0.427 0.000 2.069 102 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 102 F C 1.905 177.560 175.800 -0.243 0.000 1.113 102 F CA 1.339 59.070 58.000 -0.448 0.000 1.214 102 F CB -0.534 37.949 39.000 -0.860 0.000 0.978 102 F HN -0.191 nan 8.300 nan 0.000 0.474 103 V N 0.978 120.579 119.914 -0.522 0.000 2.332 103 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 103 V C 2.832 178.679 176.094 -0.412 0.000 1.055 103 V CA 1.911 63.880 62.300 -0.553 0.000 1.038 103 V CB -1.750 29.939 31.823 -0.223 0.000 0.651 103 V HN 0.569 nan 8.190 nan 0.000 0.450 104 A N -0.675 121.984 122.820 -0.269 0.000 1.877 104 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 104 A C 2.178 179.638 177.584 -0.207 0.000 1.186 104 A CA 2.057 53.979 52.037 -0.191 0.000 0.620 104 A CB -0.519 18.406 19.000 -0.124 0.000 0.822 104 A HN 0.629 nan 8.150 nan 0.000 0.443 105 Q N -0.665 119.002 119.800 -0.221 0.000 2.124 105 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 105 Q C 2.366 178.220 176.000 -0.245 0.000 0.977 105 Q CA 1.344 57.035 55.803 -0.186 0.000 0.850 105 Q CB -0.388 28.279 28.738 -0.118 0.000 0.901 105 Q HN 0.686 nan 8.270 nan 0.000 0.429 106 A N 0.857 123.441 122.820 -0.394 0.000 1.930 106 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 106 A C 2.270 179.691 177.584 -0.272 0.000 1.175 106 A CA 1.503 53.309 52.037 -0.386 0.000 0.627 106 A CB -1.056 17.536 19.000 -0.681 0.000 0.815 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 G N -0.301 108.342 108.800 -0.262 0.000 2.402 107 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.216 107 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.216 107 G C 1.644 176.448 174.900 -0.160 0.000 1.162 107 G CA 1.210 46.198 45.100 -0.187 0.000 0.777 107 G HN 0.576 nan 8.290 nan 0.000 0.539 108 K N -0.523 119.781 120.400 -0.159 0.000 2.057 108 K HA -0.015 4.305 4.320 -0.000 0.000 0.207 108 K C 2.438 178.945 176.600 -0.156 0.000 1.049 108 K CA 0.741 56.946 56.287 -0.137 0.000 0.931 108 K CB -0.249 32.178 32.500 -0.121 0.000 0.714 108 K HN 0.166 nan 8.250 nan 0.000 0.440 109 L N 0.852 121.956 121.223 -0.197 0.000 2.013 109 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 109 L C 2.187 178.932 176.870 -0.208 0.000 1.073 109 L CA 1.846 56.530 54.840 -0.261 0.000 0.753 109 L CB -0.367 41.472 42.059 -0.367 0.000 0.890 109 L HN 0.324 nan 8.230 nan 0.000 0.432 110 M N -1.747 117.747 119.600 -0.176 0.000 2.502 110 M HA 0.236 4.716 4.480 -0.000 0.000 0.243 110 M C 0.997 177.173 176.300 -0.208 0.000 1.130 110 M CA 0.560 55.745 55.300 -0.191 0.000 1.055 110 M CB 0.017 32.532 32.600 -0.141 0.000 1.457 110 M HN 0.354 nan 8.290 nan 0.000 0.488 111 G N 2.200 110.905 108.800 -0.159 0.000 2.359 111 G HA2 0.011 3.971 3.960 -0.000 0.000 0.298 111 G HA3 0.011 3.971 3.960 -0.000 0.000 0.298 111 G C 0.303 175.132 174.900 -0.119 0.000 1.030 111 G CA 0.194 45.217 45.100 -0.129 0.000 1.149 111 G HN 0.888 nan 8.290 nan 0.000 0.512 112 G N -1.701 107.031 108.800 -0.113 0.000 2.381 112 G HA2 0.473 4.433 3.960 -0.000 0.000 0.672 112 G HA3 0.473 4.433 3.960 -0.000 0.000 0.672 112 G C -1.159 173.687 174.900 -0.090 0.000 1.324 112 G CA -0.155 44.890 45.100 -0.093 0.000 0.975 112 G HN 1.874 nan 8.290 nan 0.000 0.593 113 L N -0.183 121.000 121.223 -0.067 0.000 2.493 113 L HA 0.756 5.096 4.340 -0.000 0.000 0.265 113 L C -0.087 176.768 176.870 -0.025 0.000 0.954 113 L CA -0.458 54.352 54.840 -0.051 0.000 0.844 113 L CB 2.016 44.037 42.059 -0.064 0.000 1.302 113 L HN 0.661 nan 8.230 nan 0.000 0.405 114 D N 3.706 124.103 120.400 -0.005 0.000 2.431 114 D HA 0.204 4.844 4.640 -0.000 0.000 0.227 114 D C -0.107 176.204 176.300 0.018 0.000 1.030 114 D CA 0.616 54.622 54.000 0.009 0.000 0.897 114 D CB 1.004 41.818 40.800 0.023 0.000 1.058 114 D HN 0.453 nan 8.370 nan 0.000 0.500 115 M N 1.309 120.921 119.600 0.020 0.000 2.322 115 M HA 0.291 4.771 4.480 -0.000 0.000 0.286 115 M C -2.224 174.085 176.300 0.016 0.000 1.111 115 M CA -0.753 54.559 55.300 0.021 0.000 0.941 115 M CB 2.766 35.384 32.600 0.029 0.000 1.671 115 M HN -0.189 nan 8.290 nan 0.000 0.470 116 L N 6.828 128.055 121.223 0.008 0.000 2.301 116 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 116 L C -1.546 175.306 176.870 -0.031 0.000 1.022 116 L CA -0.055 54.786 54.840 0.001 0.000 0.854 116 L CB 0.904 42.967 42.059 0.007 0.000 1.226 116 L HN 0.663 nan 8.230 nan 0.000 0.429 117 I N 6.237 126.793 120.570 -0.023 0.000 2.297 117 I HA 0.238 4.408 4.170 -0.000 0.000 0.291 117 I C -0.512 175.541 176.117 -0.106 0.000 1.033 117 I CA -0.280 60.985 61.300 -0.059 0.000 1.253 117 I CB 0.738 38.720 38.000 -0.030 0.000 1.396 117 I HN 0.431 nan 8.210 nan 0.000 0.476 118 L N 7.174 128.265 121.223 -0.221 0.000 2.262 118 L HA 0.364 4.704 4.340 -0.000 0.000 0.288 118 L C 0.879 177.523 176.870 -0.377 0.000 1.035 118 L CA -0.025 54.528 54.840 -0.478 0.000 0.820 118 L CB 0.761 42.306 42.059 -0.857 0.000 1.204 118 L HN 0.690 nan 8.230 nan 0.000 0.424 119 N N 1.075 119.623 118.700 -0.254 0.000 2.200 119 N HA -0.041 4.699 4.740 -0.000 0.000 0.233 119 N C 0.306 175.844 175.510 0.047 0.000 1.236 119 N CA -0.230 52.800 53.050 -0.035 0.000 0.845 119 N CB 0.620 39.104 38.487 -0.005 0.000 1.257 119 N HN 0.780 nan 8.380 nan 0.000 0.472 120 H N 1.335 120.461 119.070 0.093 0.000 2.771 120 H HA 0.458 5.014 4.556 -0.000 0.000 0.364 120 H C 0.385 175.854 175.328 0.236 0.000 1.133 120 H CA -0.100 56.028 56.048 0.133 0.000 1.423 120 H CB 0.496 30.307 29.762 0.081 0.000 1.425 120 H HN 0.156 nan 8.280 nan 0.000 0.606 121 I N -1.613 119.113 120.570 0.261 0.000 2.894 121 I HA 0.418 4.588 4.170 -0.000 0.000 0.302 121 I C -0.185 176.063 176.117 0.219 0.000 1.188 121 I CA -1.283 60.151 61.300 0.223 0.000 1.014 121 I CB 2.366 40.495 38.000 0.215 0.000 1.242 121 I HN 0.717 nan 8.210 nan 0.000 0.430 122 T N 2.037 116.710 114.554 0.199 0.000 2.898 122 T HA 0.195 4.545 4.350 -0.000 0.000 0.301 122 T C 0.260 175.063 174.700 0.172 0.000 1.049 122 T CA -0.250 61.952 62.100 0.170 0.000 1.095 122 T CB -0.007 68.951 68.868 0.150 0.000 0.976 122 T HN 0.673 nan 8.240 nan 0.000 0.539 123 N N 3.070 121.854 118.700 0.139 0.000 2.365 123 N HA 0.118 4.858 4.740 -0.000 0.000 0.265 123 N C -0.121 175.476 175.510 0.144 0.000 1.288 123 N CA 0.400 53.513 53.050 0.105 0.000 0.869 123 N CB 0.375 38.901 38.487 0.065 0.000 1.071 123 N HN 0.656 nan 8.380 nan 0.000 0.480 124 T N -0.632 113.979 114.554 0.095 0.000 2.900 124 T HA 0.694 5.044 4.350 -0.000 0.000 0.303 124 T C -0.948 173.738 174.700 -0.023 0.000 1.142 124 T CA -0.703 61.453 62.100 0.093 0.000 1.007 124 T CB 0.804 69.785 68.868 0.189 0.000 1.156 124 T HN 0.470 nan 8.240 nan 0.000 0.490 125 S N 3.159 118.831 115.700 -0.046 0.000 2.618 125 S HA 0.673 5.143 4.470 -0.000 0.000 0.277 125 S C -0.841 173.727 174.600 -0.053 0.000 1.138 125 S CA -1.118 57.042 58.200 -0.066 0.000 0.844 125 S CB 0.934 64.096 63.200 -0.064 0.000 1.127 125 S HN 0.821 nan 8.310 nan 0.000 0.474 126 L N 2.587 123.774 121.223 -0.060 0.000 2.433 126 L HA 0.450 4.790 4.340 -0.000 0.000 0.275 126 L C 0.009 176.868 176.870 -0.018 0.000 1.128 126 L CA -0.086 54.729 54.840 -0.041 0.000 0.875 126 L CB -0.606 41.421 42.059 -0.053 0.000 1.171 126 L HN 0.633 nan 8.230 nan 0.000 0.463 127 N N 3.106 121.808 118.700 0.003 0.000 2.484 127 N HA 0.444 5.184 4.740 -0.000 0.000 0.269 127 N C -0.831 174.677 175.510 -0.004 0.000 1.237 127 N CA -0.685 52.366 53.050 0.003 0.000 0.838 127 N CB 2.461 40.948 38.487 -0.001 0.000 1.593 127 N HN 0.355 nan 8.380 nan 0.000 0.485 128 L N 1.068 122.260 121.223 -0.052 0.000 2.461 128 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 128 L C 0.367 177.058 176.870 -0.297 0.000 1.197 128 L CA -0.120 54.627 54.840 -0.156 0.000 0.836 128 L CB 0.132 42.063 42.059 -0.214 0.000 1.105 128 L HN 0.469 nan 8.230 nan 0.000 0.477 129 F N 2.447 122.200 119.950 -0.328 0.000 2.438 129 F HA 0.210 4.737 4.527 -0.000 0.000 0.356 129 F C 0.905 176.457 175.800 -0.414 0.000 1.099 129 F CA 0.111 57.957 58.000 -0.257 0.000 1.185 129 F CB 0.264 39.207 39.000 -0.095 0.000 1.115 129 F HN 0.416 nan 8.300 nan 0.000 0.526 130 H N 3.351 121.990 119.070 -0.718 0.000 2.451 130 H HA 0.159 4.715 4.556 -0.000 0.000 0.240 130 H C 0.293 175.137 175.328 -0.807 0.000 1.071 130 H CA 0.829 56.548 56.048 -0.549 0.000 1.477 130 H CB 0.094 29.699 29.762 -0.262 0.000 1.376 130 H HN 0.641 nan 8.280 nan 0.000 0.549 131 D N -0.338 119.765 120.400 -0.495 0.000 2.651 131 D HA -0.006 4.634 4.640 -0.000 0.000 0.280 131 D C -0.302 175.884 176.300 -0.189 0.000 1.496 131 D CA -0.159 53.645 54.000 -0.327 0.000 0.792 131 D CB -0.261 40.471 40.800 -0.113 0.000 1.144 131 D HN -0.041 nan 8.370 nan 0.000 0.470 132 D N 1.089 121.335 120.400 -0.257 0.000 2.801 132 D HA 0.162 4.802 4.640 -0.000 0.000 0.232 132 D C 1.251 177.698 176.300 0.245 0.000 1.128 132 D CA -0.155 53.871 54.000 0.044 0.000 1.003 132 D CB -0.197 40.652 40.800 0.081 0.000 1.110 132 D HN 0.274 nan 8.370 nan 0.000 0.477 133 I N 0.640 121.343 120.570 0.221 0.000 2.226 133 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 133 I C 2.444 178.689 176.117 0.214 0.000 1.100 133 I CA 0.803 62.251 61.300 0.245 0.000 1.374 133 I CB -0.278 37.830 38.000 0.180 0.000 1.057 133 I HN 0.469 nan 8.210 nan 0.000 0.413 134 H N -0.014 119.132 119.070 0.127 0.000 2.357 134 H HA -0.326 4.230 4.556 -0.000 0.000 0.296 134 H C 2.279 177.704 175.328 0.161 0.000 1.108 134 H CA 2.518 58.636 56.048 0.117 0.000 1.273 134 H CB -0.056 29.763 29.762 0.095 0.000 1.367 134 H HN 0.438 nan 8.280 nan 0.000 0.498 135 H N 0.184 119.315 119.070 0.102 0.000 2.333 135 H HA -0.047 4.509 4.556 -0.000 0.000 0.302 135 H C 2.511 177.864 175.328 0.043 0.000 1.075 135 H CA 1.750 57.833 56.048 0.058 0.000 1.348 135 H CB -0.341 29.502 29.762 0.134 0.000 1.393 135 H HN 0.124 nan 8.280 nan 0.000 0.509 136 V N 0.949 120.875 119.914 0.019 0.000 2.324 136 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 136 V C 2.697 178.729 176.094 -0.103 0.000 1.060 136 V CA 2.309 64.565 62.300 -0.073 0.000 1.042 136 V CB -0.618 31.217 31.823 0.020 0.000 0.650 136 V HN 0.371 nan 8.190 nan 0.000 0.450 137 R N 0.260 120.723 120.500 -0.062 0.000 2.070 137 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 137 R C 2.538 178.782 176.300 -0.093 0.000 1.138 137 R CA 2.058 58.120 56.100 -0.064 0.000 0.936 137 R CB -0.341 29.931 30.300 -0.047 0.000 0.839 137 R HN 0.436 nan 8.270 nan 0.000 0.429 138 K N -0.064 120.242 120.400 -0.157 0.000 2.103 138 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 138 K C 1.986 178.538 176.600 -0.081 0.000 1.048 138 K CA 1.852 58.063 56.287 -0.127 0.000 0.930 138 K CB -0.012 32.386 32.500 -0.170 0.000 0.716 138 K HN 0.137 nan 8.250 nan 0.000 0.444 139 S N 0.616 116.220 115.700 -0.160 0.000 2.359 139 S HA -0.143 4.327 4.470 -0.000 0.000 0.224 139 S C 1.858 176.421 174.600 -0.062 0.000 1.035 139 S CA 1.378 59.492 58.200 -0.144 0.000 1.018 139 S CB -0.109 62.927 63.200 -0.274 0.000 0.876 139 S HN 0.289 nan 8.310 nan 0.000 0.448 140 M N 1.291 120.861 119.600 -0.050 0.000 2.132 140 M HA 0.012 4.492 4.480 -0.000 0.000 0.263 140 M C 2.051 178.405 176.300 0.089 0.000 1.065 140 M CA 1.174 56.494 55.300 0.033 0.000 1.122 140 M CB -1.442 31.170 32.600 0.020 0.000 1.365 140 M HN 0.213 nan 8.290 nan 0.000 0.411 141 E N 0.149 120.371 120.200 0.038 0.000 2.058 141 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 141 E C 2.299 178.942 176.600 0.072 0.000 0.997 141 E CA 1.402 57.827 56.400 0.041 0.000 0.801 141 E CB -0.385 29.326 29.700 0.019 0.000 0.746 141 E HN 0.350 nan 8.360 nan 0.000 0.450 142 V N 1.715 121.680 119.914 0.086 0.000 2.436 142 V HA -0.103 4.017 4.120 -0.000 0.000 0.240 142 V C 1.690 177.898 176.094 0.189 0.000 1.040 142 V CA 1.259 63.664 62.300 0.175 0.000 1.052 142 V CB -0.417 31.508 31.823 0.170 0.000 0.707 142 V HN 0.118 nan 8.190 nan 0.000 0.469 143 N N -0.443 118.278 118.700 0.036 0.000 2.396 143 N HA -0.056 4.684 4.740 -0.000 0.000 0.180 143 N C 1.302 176.537 175.510 -0.459 0.000 1.028 143 N CA 1.256 54.197 53.050 -0.182 0.000 0.893 143 N CB -0.065 38.323 38.487 -0.165 0.000 0.967 143 N HN 0.580 nan 8.380 nan 0.000 0.440 144 F N -0.408 119.353 119.950 -0.315 0.000 2.463 144 F HA 0.289 4.816 4.527 -0.000 0.000 0.271 144 F C 1.708 177.449 175.800 -0.099 0.000 0.888 144 F CA -0.262 57.567 58.000 -0.285 0.000 1.149 144 F CB -0.594 38.279 39.000 -0.212 0.000 1.071 144 F HN -0.170 nan 8.300 nan 0.000 0.802 145 L N 1.033 122.078 121.223 -0.297 0.000 2.046 145 L HA -0.091 4.249 4.340 -0.000 0.000 0.208 145 L C 2.625 179.361 176.870 -0.223 0.000 1.077 145 L CA 2.426 57.016 54.840 -0.417 0.000 0.747 145 L CB -0.961 41.026 42.059 -0.121 0.000 0.896 145 L HN 0.414 nan 8.230 nan 0.000 0.432 146 S N -2.123 113.588 115.700 0.017 0.000 2.402 146 S HA -0.217 4.253 4.470 -0.000 0.000 0.229 146 S C 2.032 176.763 174.600 0.218 0.000 1.021 146 S CA 0.859 59.145 58.200 0.143 0.000 0.974 146 S CB -0.991 62.370 63.200 0.270 0.000 0.800 146 S HN 0.435 nan 8.310 nan 0.000 0.484 147 Y N 2.197 122.484 120.300 -0.021 0.000 2.207 147 Y HA -0.064 4.486 4.550 -0.000 0.000 0.287 147 Y C 2.734 178.670 175.900 0.060 0.000 1.156 147 Y CA 0.383 58.505 58.100 0.037 0.000 1.182 147 Y CB -0.999 37.491 38.460 0.050 0.000 0.979 147 Y HN 0.150 nan 8.280 nan 0.000 0.521 148 V N -1.413 118.464 119.914 -0.062 0.000 2.270 148 V HA -0.244 3.876 4.120 -0.000 0.000 0.245 148 V C 2.355 178.406 176.094 -0.071 0.000 1.043 148 V CA 1.476 63.630 62.300 -0.243 0.000 1.014 148 V CB -1.101 30.257 31.823 -0.775 0.000 0.645 148 V HN 0.182 nan 8.190 nan 0.000 0.447 149 V N 0.139 120.008 119.914 -0.076 0.000 2.278 149 V HA -0.324 3.796 4.120 -0.000 0.000 0.251 149 V C 2.364 178.472 176.094 0.023 0.000 1.062 149 V CA 2.366 64.653 62.300 -0.020 0.000 1.038 149 V CB -0.623 31.192 31.823 -0.013 0.000 0.646 149 V HN 0.459 nan 8.190 nan 0.000 0.447 150 L N -0.669 120.587 121.223 0.055 0.000 2.083 150 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 150 L C 2.579 179.498 176.870 0.081 0.000 1.083 150 L CA 1.950 56.831 54.840 0.068 0.000 0.752 150 L CB -0.998 41.110 42.059 0.081 0.000 0.899 150 L HN 0.354 nan 8.230 nan 0.000 0.433 151 T N -0.591 114.045 114.554 0.137 0.000 2.737 151 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 151 T C 2.049 176.830 174.700 0.135 0.000 1.038 151 T CA 1.354 63.570 62.100 0.193 0.000 1.144 151 T CB -0.264 68.817 68.868 0.354 0.000 0.866 151 T HN 0.035 nan 8.240 nan 0.000 0.434 152 V N 1.994 121.969 119.914 0.101 0.000 2.252 152 V HA -0.257 3.863 4.120 -0.000 0.000 0.249 152 V C 2.931 179.047 176.094 0.037 0.000 1.056 152 V CA 1.980 64.321 62.300 0.070 0.000 1.022 152 V CB -1.329 30.520 31.823 0.043 0.000 0.641 152 V HN 0.560 nan 8.190 nan 0.000 0.445 153 A N -0.229 122.602 122.820 0.019 0.000 1.908 153 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 153 A C 2.296 179.867 177.584 -0.022 0.000 1.181 153 A CA 2.273 54.303 52.037 -0.012 0.000 0.627 153 A CB -0.736 18.246 19.000 -0.029 0.000 0.818 153 A HN 0.650 nan 8.150 nan 0.000 0.445 154 A N -1.412 121.406 122.820 -0.003 0.000 2.123 154 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 154 A C 1.944 179.527 177.584 -0.002 0.000 1.152 154 A CA 1.078 53.106 52.037 -0.014 0.000 0.728 154 A CB -0.394 18.607 19.000 0.002 0.000 0.814 154 A HN 0.458 nan 8.150 nan 0.000 0.464 155 L N 0.428 121.661 121.223 0.017 0.000 2.046 155 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 155 L C -0.738 176.111 176.870 -0.036 0.000 1.077 155 L CA 2.139 56.981 54.840 0.004 0.000 0.747 155 L CB -0.961 41.109 42.059 0.018 0.000 0.896 155 L HN 0.153 nan 8.230 nan 0.000 0.432 156 P HA -0.209 nan 4.420 nan 0.000 0.214 156 P C 1.997 179.269 177.300 -0.046 0.000 1.163 156 P CA 1.868 64.941 63.100 -0.044 0.000 0.889 156 P CB -0.084 31.593 31.700 -0.039 0.000 0.790 157 M N -1.784 117.789 119.600 -0.046 0.000 2.117 157 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 157 M C 2.108 178.385 176.300 -0.038 0.000 1.065 157 M CA 1.692 56.963 55.300 -0.047 0.000 1.114 157 M CB -0.864 31.701 32.600 -0.058 0.000 1.361 157 M HN -0.085 nan 8.290 nan 0.000 0.408 158 L N -0.325 120.880 121.223 -0.031 0.000 2.141 158 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 158 L C 2.367 179.218 176.870 -0.031 0.000 1.094 158 L CA 1.173 56.002 54.840 -0.019 0.000 0.763 158 L CB -0.437 41.625 42.059 0.005 0.000 0.908 158 L HN 0.239 nan 8.230 nan 0.000 0.437 159 K N -0.459 119.909 120.400 -0.053 0.000 2.057 159 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 159 K C 2.152 178.725 176.600 -0.046 0.000 1.050 159 K CA 1.229 57.476 56.287 -0.067 0.000 0.935 159 K CB -0.058 32.390 32.500 -0.088 0.000 0.715 159 K HN 0.116 nan 8.250 nan 0.000 0.439 160 Q N 0.704 120.479 119.800 -0.041 0.000 2.061 160 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 160 Q C 1.652 177.636 176.000 -0.027 0.000 0.984 160 Q CA 2.271 58.054 55.803 -0.034 0.000 0.846 160 Q CB 0.060 28.776 28.738 -0.036 0.000 0.902 160 Q HN 0.317 nan 8.270 nan 0.000 0.421 161 S N -1.153 114.532 115.700 -0.024 0.000 2.556 161 S HA 0.147 4.617 4.470 -0.000 0.000 0.216 161 S C 0.152 174.748 174.600 -0.008 0.000 0.970 161 S CA 0.043 58.234 58.200 -0.016 0.000 0.912 161 S CB 0.072 63.263 63.200 -0.015 0.000 0.790 161 S HN 0.440 nan 8.310 nan 0.000 0.504 162 N N 1.859 120.552 118.700 -0.011 0.000 2.727 162 N HA -0.121 4.619 4.740 -0.000 0.000 0.249 162 N C 0.606 176.122 175.510 0.009 0.000 1.048 162 N CA 0.757 53.806 53.050 -0.003 0.000 0.714 162 N CB -1.508 36.979 38.487 -0.000 0.000 0.959 162 N HN 0.688 nan 8.380 nan 0.000 0.544 163 G N -0.559 108.246 108.800 0.009 0.000 2.529 163 G HA2 0.477 4.437 3.960 -0.000 0.000 0.234 163 G HA3 0.477 4.437 3.960 -0.000 0.000 0.234 163 G C -0.153 174.767 174.900 0.034 0.000 1.527 163 G CA 0.206 45.317 45.100 0.019 0.000 1.062 163 G HN 0.259 nan 8.290 nan 0.000 0.558 164 S N -1.332 114.390 115.700 0.036 0.000 2.536 164 S HA 0.505 4.975 4.470 -0.000 0.000 0.271 164 S C -0.943 173.679 174.600 0.037 0.000 1.134 164 S CA -0.379 57.846 58.200 0.041 0.000 0.897 164 S CB 1.754 64.971 63.200 0.028 0.000 1.094 164 S HN 0.474 nan 8.310 nan 0.000 0.473 165 I N 1.918 122.513 120.570 0.043 0.000 2.404 165 I HA 0.560 4.730 4.170 -0.000 0.000 0.293 165 I C -0.973 175.111 176.117 -0.056 0.000 0.992 165 I CA -0.938 60.367 61.300 0.009 0.000 1.149 165 I CB 1.778 39.819 38.000 0.068 0.000 1.315 165 I HN 0.261 nan 8.210 nan 0.000 0.446 166 V N 6.859 126.714 119.914 -0.099 0.000 2.407 166 V HA 0.380 4.500 4.120 -0.000 0.000 0.291 166 V C -0.248 175.738 176.094 -0.180 0.000 1.018 166 V CA -0.671 61.555 62.300 -0.123 0.000 0.842 166 V CB 1.889 33.659 31.823 -0.088 0.000 0.996 166 V HN 0.403 nan 8.190 nan 0.000 0.426 167 V N 5.594 125.385 119.914 -0.206 0.000 2.357 167 V HA 0.378 4.498 4.120 -0.000 0.000 0.284 167 V C -0.012 176.035 176.094 -0.078 0.000 1.018 167 V CA -0.696 61.488 62.300 -0.193 0.000 0.841 167 V CB 1.885 33.474 31.823 -0.389 0.000 0.991 167 V HN 0.608 nan 8.190 nan 0.000 0.437 168 V N 4.548 124.470 119.914 0.013 0.000 2.389 168 V HA 0.364 4.484 4.120 -0.000 0.000 0.264 168 V C 0.574 176.677 176.094 0.014 0.000 1.049 168 V CA 0.484 62.791 62.300 0.012 0.000 0.932 168 V CB 0.902 32.739 31.823 0.024 0.000 1.011 168 V HN 0.936 nan 8.190 nan 0.000 0.475 169 S N 3.524 119.210 115.700 -0.024 0.000 2.753 169 S HA 0.825 5.295 4.470 -0.000 0.000 0.302 169 S C -0.107 174.495 174.600 0.003 0.000 1.104 169 S CA -0.110 58.060 58.200 -0.050 0.000 0.968 169 S CB 1.984 65.138 63.200 -0.077 0.000 1.278 169 S HN 0.829 nan 8.310 nan 0.000 0.549 170 S N -0.647 115.057 115.700 0.006 0.000 2.651 170 S HA 0.486 4.956 4.470 -0.000 0.000 0.279 170 S C 0.785 175.449 174.600 0.107 0.000 1.148 170 S CA -0.715 57.539 58.200 0.091 0.000 0.837 170 S CB 0.607 63.919 63.200 0.186 0.000 1.138 170 S HN 0.631 nan 8.310 nan 0.000 0.478 171 L N 1.790 123.112 121.223 0.164 0.000 2.127 171 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 171 L C 2.725 179.802 176.870 0.346 0.000 1.089 171 L CA 1.668 56.657 54.840 0.247 0.000 0.757 171 L CB -0.738 41.516 42.059 0.325 0.000 0.899 171 L HN 0.866 nan 8.230 nan 0.000 0.434 172 A N -0.098 122.928 122.820 0.344 0.000 2.216 172 A HA -0.025 4.295 4.320 -0.000 0.000 0.214 172 A C 1.918 179.692 177.584 0.315 0.000 1.160 172 A CA 1.301 53.607 52.037 0.449 0.000 0.725 172 A CB -0.660 18.584 19.000 0.407 0.000 0.784 172 A HN 0.446 nan 8.150 nan 0.000 0.472 173 G N -1.889 106.945 108.800 0.057 0.000 3.605 173 G HA2 0.355 4.315 3.960 -0.000 0.000 0.277 173 G HA3 0.355 4.315 3.960 -0.000 0.000 0.277 173 G C 0.890 175.390 174.900 -0.667 0.000 1.093 173 G CA -0.035 44.914 45.100 -0.251 0.000 0.821 173 G HN 0.233 nan 8.290 nan 0.000 0.532 174 K N -0.623 119.513 120.400 -0.440 0.000 2.645 174 K HA 0.177 4.497 4.320 -0.000 0.000 0.203 174 K C 0.245 176.804 176.600 -0.068 0.000 1.653 174 K CA 0.447 56.508 56.287 -0.378 0.000 1.138 174 K CB 1.321 33.767 32.500 -0.091 0.000 1.515 174 K HN 0.330 nan 8.250 nan 0.000 0.592 175 V N -1.639 118.365 119.914 0.150 0.000 3.130 175 V HA 0.878 4.998 4.120 -0.000 0.000 0.310 175 V C -0.839 175.419 176.094 0.272 0.000 1.158 175 V CA -1.357 61.064 62.300 0.201 0.000 1.029 175 V CB 1.809 33.643 31.823 0.018 0.000 1.057 175 V HN 0.050 nan 8.190 nan 0.000 0.436 176 A N 1.890 124.774 122.820 0.107 0.000 2.331 176 A HA 0.810 5.130 4.320 -0.000 0.000 0.283 176 A C -1.109 176.423 177.584 -0.088 0.000 1.142 176 A CA -0.275 51.796 52.037 0.057 0.000 0.812 176 A CB 0.084 19.069 19.000 -0.026 0.000 1.074 176 A HN 0.935 nan 8.150 nan 0.000 0.497 177 Y N 2.151 122.500 120.300 0.082 0.000 2.446 177 Y HA 0.511 5.061 4.550 -0.000 0.000 0.345 177 Y C -1.803 174.121 175.900 0.041 0.000 0.984 177 Y CA -1.836 56.303 58.100 0.065 0.000 1.058 177 Y CB 1.880 40.392 38.460 0.088 0.000 1.220 177 Y HN 0.571 nan 8.280 nan 0.000 0.455 178 P HA 0.265 nan 4.420 nan 0.000 0.277 178 P C -0.241 177.128 177.300 0.115 0.000 1.240 178 P CA -0.175 62.993 63.100 0.113 0.000 0.798 178 P CB 1.119 32.865 31.700 0.076 0.000 0.979 179 M N -1.222 118.425 119.600 0.079 0.000 2.990 179 M HA -0.189 4.291 4.480 -0.000 0.000 0.206 179 M C 0.345 176.685 176.300 0.067 0.000 0.594 179 M CA 1.235 56.570 55.300 0.058 0.000 0.787 179 M CB -2.183 30.437 32.600 0.033 0.000 2.812 179 M HN 0.250 nan 8.290 nan 0.000 0.300 180 V N -3.497 116.478 119.914 0.102 0.000 2.838 180 V HA 0.749 4.869 4.120 -0.000 0.000 0.363 180 V C 1.420 177.621 176.094 0.178 0.000 1.324 180 V CA 0.209 62.591 62.300 0.136 0.000 1.220 180 V CB 0.063 31.951 31.823 0.109 0.000 1.328 180 V HN 0.359 nan 8.190 nan 0.000 0.595 181 A N 1.745 124.627 122.820 0.103 0.000 1.859 181 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 181 A C 2.464 180.030 177.584 -0.031 0.000 1.198 181 A CA 2.845 54.883 52.037 0.002 0.000 0.629 181 A CB -0.928 18.020 19.000 -0.086 0.000 0.830 181 A HN 1.236 nan 8.150 nan 0.000 0.446 182 A N -1.649 121.171 122.820 -0.000 0.000 1.883 182 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 182 A C 2.184 179.757 177.584 -0.018 0.000 1.186 182 A CA 1.899 53.901 52.037 -0.058 0.000 0.624 182 A CB -0.983 17.965 19.000 -0.086 0.000 0.822 182 A HN 0.828 nan 8.150 nan 0.000 0.444 183 Y N 0.769 121.040 120.300 -0.047 0.000 2.097 183 Y HA -0.233 4.317 4.550 -0.000 0.000 0.282 183 Y C 2.937 178.840 175.900 0.005 0.000 1.152 183 Y CA 2.103 60.191 58.100 -0.021 0.000 1.136 183 Y CB -0.676 37.798 38.460 0.024 0.000 0.975 183 Y HN 0.313 nan 8.280 nan 0.000 0.498 184 S N 0.027 115.793 115.700 0.110 0.000 2.365 184 S HA -0.286 4.184 4.470 -0.000 0.000 0.225 184 S C 2.275 176.902 174.600 0.045 0.000 1.039 184 S CA 1.646 59.907 58.200 0.103 0.000 1.033 184 S CB -1.022 62.285 63.200 0.177 0.000 0.887 184 S HN 0.691 nan 8.310 nan 0.000 0.447 185 A N 1.313 124.084 122.820 -0.081 0.000 1.873 185 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 185 A C 2.504 180.007 177.584 -0.136 0.000 1.193 185 A CA 2.747 54.697 52.037 -0.145 0.000 0.629 185 A CB -1.476 17.411 19.000 -0.188 0.000 0.826 185 A HN 0.898 nan 8.150 nan 0.000 0.447 186 S N -0.709 114.887 115.700 -0.174 0.000 2.399 186 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 186 S C 1.789 176.261 174.600 -0.214 0.000 1.022 186 S CA 1.388 59.462 58.200 -0.211 0.000 0.983 186 S CB -0.217 62.875 63.200 -0.181 0.000 0.803 186 S HN 0.476 nan 8.310 nan 0.000 0.480 187 K N 0.274 120.539 120.400 -0.224 0.000 2.228 187 K HA 0.223 4.543 4.320 -0.000 0.000 0.202 187 K C 1.603 178.147 176.600 -0.093 0.000 1.051 187 K CA 0.489 56.646 56.287 -0.217 0.000 0.960 187 K CB -0.521 31.770 32.500 -0.349 0.000 0.743 187 K HN 0.482 nan 8.250 nan 0.000 0.458 188 F N 1.636 121.482 119.950 -0.173 0.000 2.113 188 F HA -0.176 4.351 4.527 -0.000 0.000 0.297 188 F C 2.466 178.178 175.800 -0.148 0.000 1.103 188 F CA 1.218 59.144 58.000 -0.123 0.000 1.248 188 F CB -0.373 38.557 39.000 -0.118 0.000 0.999 188 F HN 0.000 nan 8.300 nan 0.000 0.475 189 A N 0.214 122.977 122.820 -0.095 0.000 1.958 189 A HA -0.227 4.093 4.320 -0.000 0.000 0.221 189 A C 2.184 179.677 177.584 -0.151 0.000 1.178 189 A CA 1.760 53.562 52.037 -0.391 0.000 0.642 189 A CB -1.179 17.184 19.000 -1.062 0.000 0.816 189 A HN 0.443 nan 8.150 nan 0.000 0.453 190 L N -0.874 120.378 121.223 0.048 0.000 2.056 190 L HA -0.177 4.163 4.340 -0.000 0.000 0.207 190 L C 2.476 179.553 176.870 0.345 0.000 1.078 190 L CA 1.568 56.630 54.840 0.368 0.000 0.749 190 L CB -0.504 41.663 42.059 0.180 0.000 0.901 190 L HN 0.410 nan 8.230 nan 0.000 0.433 191 D N 0.114 120.584 120.400 0.117 0.000 2.084 191 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 191 D C 2.097 178.460 176.300 0.104 0.000 0.990 191 D CA 1.575 55.615 54.000 0.067 0.000 0.826 191 D CB -0.180 40.572 40.800 -0.079 0.000 0.971 191 D HN 0.202 nan 8.370 nan 0.000 0.453 192 G N -0.568 108.283 108.800 0.084 0.000 2.446 192 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 192 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 192 G C 1.697 176.653 174.900 0.092 0.000 1.168 192 G CA 0.766 45.907 45.100 0.068 0.000 0.771 192 G HN 0.372 nan 8.290 nan 0.000 0.551 193 F N 0.178 120.149 119.950 0.034 0.000 2.098 193 F HA 0.153 4.680 4.527 -0.000 0.000 0.294 193 F C 2.304 178.008 175.800 -0.159 0.000 1.107 193 F CA 1.264 59.238 58.000 -0.044 0.000 1.234 193 F CB -0.032 39.003 39.000 0.058 0.000 1.002 193 F HN 0.110 nan 8.300 nan 0.000 0.472 194 F N -0.254 119.801 119.950 0.175 0.000 2.367 194 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 194 F C 2.518 178.255 175.800 -0.105 0.000 1.094 194 F CA 1.153 59.165 58.000 0.020 0.000 1.409 194 F CB -0.649 38.425 39.000 0.123 0.000 1.064 194 F HN -0.144 nan 8.300 nan 0.000 0.528 195 S N -1.053 114.696 115.700 0.083 0.000 2.428 195 S HA -0.163 4.307 4.470 -0.000 0.000 0.230 195 S C 2.217 176.766 174.600 -0.085 0.000 1.014 195 S CA 1.156 59.360 58.200 0.007 0.000 0.957 195 S CB -0.310 62.904 63.200 0.023 0.000 0.784 195 S HN 0.367 nan 8.310 nan 0.000 0.499 196 S N 2.218 117.817 115.700 -0.169 0.000 2.348 196 S HA -0.015 4.455 4.470 -0.000 0.000 0.219 196 S C 1.960 176.341 174.600 -0.365 0.000 1.033 196 S CA 1.097 59.145 58.200 -0.253 0.000 0.974 196 S CB -0.468 62.556 63.200 -0.294 0.000 0.868 196 S HN 0.623 nan 8.310 nan 0.000 0.459 197 I N -0.210 120.022 120.570 -0.565 0.000 2.756 197 I HA 0.019 4.189 4.170 -0.000 0.000 0.262 197 I C 2.419 178.100 176.117 -0.727 0.000 1.225 197 I CA 1.104 61.971 61.300 -0.722 0.000 1.472 197 I CB -0.389 37.021 38.000 -0.984 0.000 1.094 197 I HN 0.202 nan 8.210 nan 0.000 0.454 198 R N 2.016 122.268 120.500 -0.413 0.000 2.073 198 R HA -0.157 4.183 4.340 -0.000 0.000 0.234 198 R C 2.209 178.444 176.300 -0.109 0.000 1.134 198 R CA 1.746 57.716 56.100 -0.216 0.000 0.952 198 R CB -0.118 30.141 30.300 -0.069 0.000 0.850 198 R HN 0.431 nan 8.270 nan 0.000 0.433 199 K N 0.180 120.518 120.400 -0.104 0.000 2.097 199 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 199 K C 2.025 178.614 176.600 -0.019 0.000 1.049 199 K CA 1.624 57.895 56.287 -0.028 0.000 0.933 199 K CB -0.035 32.449 32.500 -0.027 0.000 0.717 199 K HN 0.383 nan 8.250 nan 0.000 0.442 200 E N 0.038 120.181 120.200 -0.095 0.000 2.031 200 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 200 E C 1.984 178.685 176.600 0.169 0.000 0.994 200 E CA 1.192 57.579 56.400 -0.022 0.000 0.800 200 E CB -0.141 29.501 29.700 -0.096 0.000 0.752 200 E HN 0.285 nan 8.360 nan 0.000 0.447 201 Y N 0.981 121.260 120.300 -0.035 0.000 2.181 201 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 201 Y C 2.814 178.720 175.900 0.010 0.000 1.146 201 Y CA 0.931 59.026 58.100 -0.008 0.000 1.164 201 Y CB -1.268 37.193 38.460 0.001 0.000 0.982 201 Y HN 0.033 nan 8.280 nan 0.000 0.515 202 S N 0.111 115.921 115.700 0.183 0.000 2.372 202 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 202 S C 2.106 176.768 174.600 0.103 0.000 1.044 202 S CA 2.395 60.667 58.200 0.120 0.000 1.050 202 S CB -0.830 62.428 63.200 0.097 0.000 0.901 202 S HN 0.313 nan 8.310 nan 0.000 0.447 203 V N -1.059 118.918 119.914 0.106 0.000 3.174 203 V HA 0.282 4.402 4.120 -0.000 0.000 0.254 203 V C 1.877 178.024 176.094 0.088 0.000 1.120 203 V CA 1.345 63.704 62.300 0.098 0.000 1.114 203 V CB -0.498 31.392 31.823 0.113 0.000 0.756 203 V HN 0.412 nan 8.190 nan 0.000 0.467 204 S N 0.165 115.920 115.700 0.091 0.000 2.607 204 S HA 0.184 4.654 4.470 -0.000 0.000 0.224 204 S C 0.932 175.555 174.600 0.039 0.000 0.969 204 S CA 0.172 58.413 58.200 0.068 0.000 0.927 204 S CB -0.481 62.758 63.200 0.064 0.000 0.772 204 S HN 0.688 nan 8.310 nan 0.000 0.533 205 R N 0.558 121.086 120.500 0.047 0.000 3.405 205 R HA -0.142 4.198 4.340 -0.000 0.000 0.258 205 R C -0.963 175.331 176.300 -0.010 0.000 1.030 205 R CA 0.132 56.248 56.100 0.027 0.000 0.691 205 R CB -2.205 28.109 30.300 0.024 0.000 1.093 205 R HN 0.190 nan 8.270 nan 0.000 0.448 206 V N 1.567 121.458 119.914 -0.039 0.000 2.427 206 V HA 0.038 4.158 4.120 -0.000 0.000 0.268 206 V C 1.200 177.249 176.094 -0.075 0.000 1.046 206 V CA -0.120 62.091 62.300 -0.150 0.000 0.970 206 V CB 1.346 32.898 31.823 -0.451 0.000 1.001 206 V HN 0.237 nan 8.190 nan 0.000 0.476 207 N N 4.256 122.923 118.700 -0.056 0.000 2.575 207 N HA 0.125 4.865 4.740 -0.000 0.000 0.275 207 N C -0.567 174.954 175.510 0.017 0.000 1.202 207 N CA 0.081 53.130 53.050 -0.001 0.000 0.945 207 N CB 0.606 39.091 38.487 -0.003 0.000 1.247 207 N HN 0.470 nan 8.380 nan 0.000 0.510 208 V N 1.226 121.163 119.914 0.038 0.000 2.370 208 V HA 0.279 4.399 4.120 -0.000 0.000 0.283 208 V C 0.528 176.720 176.094 0.164 0.000 1.023 208 V CA -0.944 61.408 62.300 0.087 0.000 0.857 208 V CB 1.220 33.090 31.823 0.079 0.000 0.985 208 V HN 0.295 nan 8.190 nan 0.000 0.443 209 S N 5.671 121.437 115.700 0.109 0.000 2.601 209 S HA 0.741 5.211 4.470 -0.000 0.000 0.271 209 S C -0.586 174.072 174.600 0.096 0.000 1.305 209 S CA -0.527 57.730 58.200 0.095 0.000 1.022 209 S CB 1.081 64.315 63.200 0.057 0.000 0.940 209 S HN 0.513 nan 8.310 nan 0.000 0.525 210 I N 1.893 122.507 120.570 0.075 0.000 2.439 210 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 210 I C -0.570 175.545 176.117 -0.003 0.000 1.021 210 I CA -0.318 61.013 61.300 0.052 0.000 1.091 210 I CB 2.208 40.267 38.000 0.100 0.000 1.242 210 I HN 0.659 nan 8.210 nan 0.000 0.439 211 T N 7.004 121.529 114.554 -0.047 0.000 2.758 211 T HA 0.439 4.789 4.350 -0.000 0.000 0.285 211 T C -0.495 174.134 174.700 -0.119 0.000 0.981 211 T CA -0.350 61.702 62.100 -0.081 0.000 0.965 211 T CB 1.226 70.044 68.868 -0.083 0.000 0.927 211 T HN 0.205 nan 8.240 nan 0.000 0.448 212 L N 4.493 125.642 121.223 -0.123 0.000 2.265 212 L HA 0.482 4.822 4.340 -0.000 0.000 0.289 212 L C -0.675 176.086 176.870 -0.182 0.000 1.033 212 L CA -0.458 54.300 54.840 -0.136 0.000 0.814 212 L CB 0.047 42.048 42.059 -0.096 0.000 1.203 212 L HN 0.744 nan 8.230 nan 0.000 0.423 213 C N 5.075 124.286 119.300 -0.148 0.000 2.246 213 C HA 0.486 4.946 4.460 -0.000 0.000 0.329 213 C C 0.254 175.188 174.990 -0.093 0.000 1.221 213 C CA -1.135 57.797 59.018 -0.144 0.000 1.697 213 C CB 0.063 27.741 27.740 -0.104 0.000 2.312 213 C HN 0.532 nan 8.230 nan 0.000 0.509 214 V N 6.181 126.033 119.914 -0.104 0.000 2.348 214 V HA 0.331 4.451 4.120 -0.000 0.000 0.270 214 V C 0.115 176.280 176.094 0.119 0.000 1.037 214 V CA 0.035 62.355 62.300 0.034 0.000 0.872 214 V CB 0.376 32.292 31.823 0.155 0.000 1.002 214 V HN 0.695 nan 8.190 nan 0.000 0.464 215 L N 4.323 125.615 121.223 0.116 0.000 2.325 215 L HA 0.763 5.103 4.340 -0.000 0.000 0.278 215 L C 0.985 177.931 176.870 0.127 0.000 1.023 215 L CA -0.344 54.587 54.840 0.150 0.000 0.811 215 L CB 1.644 43.788 42.059 0.141 0.000 1.249 215 L HN 0.682 nan 8.230 nan 0.000 0.431 216 G N 1.363 110.225 108.800 0.103 0.000 2.531 216 G HA2 0.409 4.369 3.960 -0.000 0.000 0.281 216 G HA3 0.409 4.369 3.960 -0.000 0.000 0.281 216 G C -0.693 174.229 174.900 0.037 0.000 1.382 216 G CA -0.755 44.381 45.100 0.060 0.000 1.045 216 G HN 0.388 nan 8.290 nan 0.000 0.533 217 L N 0.256 121.483 121.223 0.007 0.000 2.540 217 L HA 0.239 4.579 4.340 -0.000 0.000 0.276 217 L C -0.406 176.477 176.870 0.023 0.000 1.212 217 L CA 0.194 55.032 54.840 -0.002 0.000 0.893 217 L CB 0.144 42.195 42.059 -0.014 0.000 1.138 217 L HN 0.113 nan 8.230 nan 0.000 0.491 218 I N 4.117 124.709 120.570 0.037 0.000 2.509 218 I HA 0.206 4.376 4.170 -0.000 0.000 0.293 218 I C 0.072 176.214 176.117 0.043 0.000 1.020 218 I CA -0.797 60.544 61.300 0.068 0.000 1.088 218 I CB 1.557 39.616 38.000 0.098 0.000 1.267 218 I HN 0.615 nan 8.210 nan 0.000 0.430 219 D N 2.468 122.898 120.400 0.049 0.000 2.644 219 D HA -0.043 4.597 4.640 -0.000 0.000 0.252 219 D C 0.673 176.990 176.300 0.028 0.000 1.254 219 D CA -0.241 53.779 54.000 0.034 0.000 0.884 219 D CB -0.669 40.154 40.800 0.038 0.000 1.034 219 D HN 0.574 nan 8.370 nan 0.000 0.473 220 T N -3.896 110.672 114.554 0.024 0.000 2.802 220 T HA 0.051 4.401 4.350 -0.000 0.000 0.305 220 T C 1.118 175.821 174.700 0.005 0.000 1.053 220 T CA -0.467 61.642 62.100 0.015 0.000 1.058 220 T CB 1.800 70.676 68.868 0.013 0.000 0.988 220 T HN 0.248 nan 8.240 nan 0.000 0.539 221 E N 0.900 121.101 120.200 0.002 0.000 2.028 221 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 221 E C 2.016 178.611 176.600 -0.010 0.000 0.988 221 E CA 1.614 58.012 56.400 -0.003 0.000 0.799 221 E CB -0.687 29.012 29.700 -0.003 0.000 0.755 221 E HN 0.805 nan 8.360 nan 0.000 0.447 222 T N 0.882 115.429 114.554 -0.010 0.000 2.685 222 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 222 T C 1.820 176.502 174.700 -0.031 0.000 1.034 222 T CA 1.590 63.680 62.100 -0.017 0.000 1.149 222 T CB -0.467 68.395 68.868 -0.010 0.000 0.860 222 T HN 0.401 nan 8.240 nan 0.000 0.449 223 A N 1.932 124.734 122.820 -0.030 0.000 1.841 223 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 223 A C 2.365 179.924 177.584 -0.042 0.000 1.195 223 A CA 1.538 53.548 52.037 -0.045 0.000 0.611 223 A CB -0.626 18.355 19.000 -0.031 0.000 0.835 223 A HN 0.303 nan 8.150 nan 0.000 0.443 224 M N -0.074 119.511 119.600 -0.024 0.000 2.108 224 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 224 M C 1.978 178.263 176.300 -0.024 0.000 1.066 224 M CA 1.641 56.929 55.300 -0.019 0.000 1.107 224 M CB -1.257 31.340 32.600 -0.005 0.000 1.356 224 M HN 0.407 nan 8.290 nan 0.000 0.406 225 K N -0.018 120.368 120.400 -0.024 0.000 2.026 225 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 225 K C 2.114 178.692 176.600 -0.037 0.000 1.048 225 K CA 1.581 57.853 56.287 -0.025 0.000 0.929 225 K CB -0.222 32.265 32.500 -0.022 0.000 0.713 225 K HN 0.314 nan 8.250 nan 0.000 0.439 226 A N 1.075 123.866 122.820 -0.048 0.000 1.930 226 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 226 A C 2.205 179.746 177.584 -0.072 0.000 1.175 226 A CA 1.746 53.746 52.037 -0.062 0.000 0.627 226 A CB -0.524 18.428 19.000 -0.080 0.000 0.815 226 A HN 0.233 nan 8.150 nan 0.000 0.443 227 V N -2.752 117.117 119.914 -0.076 0.000 3.541 227 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 227 V C 1.105 177.141 176.094 -0.097 0.000 1.213 227 V CA 0.595 62.840 62.300 -0.091 0.000 1.149 227 V CB -1.066 30.701 31.823 -0.093 0.000 0.822 227 V HN 0.338 nan 8.190 nan 0.000 0.462 228 S N 1.275 116.935 115.700 -0.066 0.000 2.515 228 S HA 0.424 4.894 4.470 -0.000 0.000 0.285 228 S C 1.539 176.101 174.600 -0.063 0.000 1.265 228 S CA 0.946 59.115 58.200 -0.051 0.000 1.079 228 S CB -0.183 63.003 63.200 -0.024 0.000 0.877 228 S HN 1.856 nan 8.310 nan 0.000 0.493 229 G N 4.173 112.928 108.800 -0.075 0.000 2.234 229 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 229 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 229 G C 0.601 175.413 174.900 -0.147 0.000 0.987 229 G CA 0.618 45.684 45.100 -0.057 0.000 0.625 229 G HN 0.677 nan 8.290 nan 0.000 0.532 230 I N -0.249 120.193 120.570 -0.214 0.000 3.341 230 I HA 0.245 4.415 4.170 -0.000 0.000 0.243 230 I C 1.460 177.375 176.117 -0.337 0.000 1.094 230 I CA 0.205 61.385 61.300 -0.201 0.000 1.507 230 I CB -0.291 37.644 38.000 -0.109 0.000 1.441 230 I HN 0.036 nan 8.210 nan 0.000 0.465 231 V N 1.013 120.751 119.914 -0.292 0.000 3.036 231 V HA 0.153 4.273 4.120 -0.000 0.000 0.308 231 V C 0.740 176.583 176.094 -0.417 0.000 1.070 231 V CA -0.203 61.944 62.300 -0.255 0.000 1.056 231 V CB 1.104 32.861 31.823 -0.110 0.000 1.084 231 V HN 0.299 nan 8.190 nan 0.000 0.471 232 H N -0.073 119.009 119.070 0.020 0.000 2.381 232 H HA 0.298 4.854 4.556 -0.000 0.000 0.252 232 H C 0.646 175.984 175.328 0.017 0.000 0.920 232 H CA 0.166 56.225 56.048 0.017 0.000 1.100 232 H CB 0.191 29.965 29.762 0.019 0.000 1.435 232 H HN 0.401 nan 8.280 nan 0.000 0.454 233 M N 1.411 121.091 119.600 0.134 0.000 2.113 233 M HA 0.084 4.564 4.480 -0.000 0.000 0.288 233 M C 0.809 177.144 176.300 0.059 0.000 1.225 233 M CA -0.032 55.324 55.300 0.093 0.000 1.148 233 M CB -0.275 32.377 32.600 0.086 0.000 1.388 233 M HN 0.070 nan 8.290 nan 0.000 0.469 234 Q N 0.441 120.269 119.800 0.046 0.000 2.310 234 Q HA 0.259 4.599 4.340 -0.000 0.000 0.315 234 Q C -0.542 175.468 176.000 0.017 0.000 1.081 234 Q CA 0.306 56.127 55.803 0.029 0.000 0.981 234 Q CB 0.266 29.015 28.738 0.019 0.000 1.184 234 Q HN 0.724 nan 8.270 nan 0.000 0.389 235 A N 1.910 124.739 122.820 0.016 0.000 2.312 235 A HA 0.689 5.009 4.320 -0.000 0.000 0.326 235 A C -0.548 177.045 177.584 0.015 0.000 1.172 235 A CA -0.373 51.672 52.037 0.014 0.000 0.821 235 A CB 1.227 20.240 19.000 0.021 0.000 1.166 235 A HN 0.763 nan 8.150 nan 0.000 0.493 236 A N 3.279 126.107 122.820 0.012 0.000 2.302 236 A HA 0.733 5.053 4.320 -0.000 0.000 0.285 236 A C -2.454 175.208 177.584 0.129 0.000 1.105 236 A CA -1.731 50.328 52.037 0.037 0.000 0.816 236 A CB -0.095 18.854 19.000 -0.085 0.000 1.067 236 A HN 0.627 nan 8.150 nan 0.000 0.489 237 P HA 0.050 nan 4.420 nan 0.000 0.271 237 P C 0.397 177.781 177.300 0.140 0.000 1.220 237 P CA -0.180 62.997 63.100 0.128 0.000 0.768 237 P CB 0.836 32.607 31.700 0.117 0.000 0.848 238 K N 3.441 123.900 120.400 0.098 0.000 2.074 238 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 238 K C 1.629 178.277 176.600 0.080 0.000 1.048 238 K CA 1.706 58.040 56.287 0.079 0.000 0.926 238 K CB -0.483 32.049 32.500 0.054 0.000 0.713 238 K HN 0.390 nan 8.250 nan 0.000 0.444 239 E N 1.081 121.344 120.200 0.105 0.000 2.047 239 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 239 E C 2.205 178.906 176.600 0.169 0.000 0.987 239 E CA 1.027 57.532 56.400 0.175 0.000 0.799 239 E CB 0.048 29.837 29.700 0.150 0.000 0.752 239 E HN 0.486 nan 8.360 nan 0.000 0.449 240 E N 0.054 120.301 120.200 0.077 0.000 2.077 240 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 240 E C 2.222 178.632 176.600 -0.317 0.000 0.989 240 E CA 1.119 57.498 56.400 -0.036 0.000 0.800 240 E CB -0.207 29.535 29.700 0.070 0.000 0.746 240 E HN 0.371 nan 8.360 nan 0.000 0.452 241 C N 0.485 119.572 119.300 -0.356 0.000 2.398 241 C HA -0.150 4.310 4.460 -0.000 0.000 0.276 241 C C 2.884 177.632 174.990 -0.405 0.000 1.222 241 C CA 1.512 60.148 59.018 -0.637 0.000 1.746 241 C CB -1.152 26.509 27.740 -0.133 0.000 2.039 241 C HN 0.575 nan 8.230 nan 0.000 0.470 242 A N -0.172 122.521 122.820 -0.212 0.000 1.908 242 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 242 A C 2.092 179.452 177.584 -0.373 0.000 1.181 242 A CA 1.963 53.895 52.037 -0.176 0.000 0.627 242 A CB -0.821 18.198 19.000 0.032 0.000 0.818 242 A HN 0.653 nan 8.150 nan 0.000 0.445 243 L N -0.422 120.437 121.223 -0.607 0.000 2.056 243 L HA -0.096 4.244 4.340 -0.000 0.000 0.207 243 L C 2.196 178.755 176.870 -0.518 0.000 1.078 243 L CA 2.093 56.486 54.840 -0.745 0.000 0.749 243 L CB -0.565 41.036 42.059 -0.763 0.000 0.901 243 L HN 0.308 nan 8.230 nan 0.000 0.433 244 E N 0.001 119.912 120.200 -0.483 0.000 2.118 244 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 244 E C 2.279 178.670 176.600 -0.349 0.000 0.992 244 E CA 1.685 57.827 56.400 -0.430 0.000 0.804 244 E CB -0.353 29.022 29.700 -0.541 0.000 0.741 244 E HN 0.585 nan 8.360 nan 0.000 0.458 245 I N 0.579 120.957 120.570 -0.321 0.000 2.090 245 I HA -0.287 3.883 4.170 -0.000 0.000 0.236 245 I C 2.459 178.443 176.117 -0.222 0.000 1.064 245 I CA 0.967 62.130 61.300 -0.228 0.000 1.324 245 I CB -0.350 37.544 38.000 -0.177 0.000 1.044 245 I HN 0.031 nan 8.210 nan 0.000 0.399 246 I N 0.644 121.073 120.570 -0.236 0.000 2.143 246 I HA -0.402 3.768 4.170 -0.000 0.000 0.245 246 I C 2.582 178.533 176.117 -0.278 0.000 1.068 246 I CA 1.667 62.848 61.300 -0.198 0.000 1.326 246 I CB -0.495 37.401 38.000 -0.174 0.000 1.028 246 I HN 0.217 nan 8.210 nan 0.000 0.412 247 K N 0.498 120.586 120.400 -0.519 0.000 2.020 247 K HA -0.194 4.126 4.320 -0.000 0.000 0.212 247 K C 2.182 178.597 176.600 -0.307 0.000 1.050 247 K CA 1.769 57.611 56.287 -0.742 0.000 0.929 247 K CB -0.649 31.371 32.500 -0.799 0.000 0.714 247 K HN 0.515 nan 8.250 nan 0.000 0.443 248 G N 0.381 109.046 108.800 -0.225 0.000 2.418 248 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 248 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 248 G C 1.542 176.396 174.900 -0.077 0.000 1.158 248 G CA 1.053 46.075 45.100 -0.130 0.000 0.771 248 G HN 0.446 nan 8.290 nan 0.000 0.545 249 G N 0.964 109.717 108.800 -0.078 0.000 2.402 249 G HA2 0.087 4.047 3.960 -0.000 0.000 0.216 249 G HA3 0.087 4.047 3.960 -0.000 0.000 0.216 249 G C 2.023 176.930 174.900 0.013 0.000 1.162 249 G CA 1.444 46.523 45.100 -0.035 0.000 0.777 249 G HN 0.623 nan 8.290 nan 0.000 0.539 250 A N 0.364 123.213 122.820 0.047 0.000 1.969 250 A HA 0.231 4.551 4.320 -0.000 0.000 0.218 250 A C 2.134 179.790 177.584 0.120 0.000 1.169 250 A CA 0.705 52.816 52.037 0.123 0.000 0.635 250 A CB -0.241 18.927 19.000 0.281 0.000 0.810 250 A HN 0.328 nan 8.150 nan 0.000 0.445 251 L N -1.140 120.148 121.223 0.108 0.000 2.627 251 L HA 0.097 4.437 4.340 -0.000 0.000 0.232 251 L C 0.400 177.295 176.870 0.043 0.000 1.150 251 L CA -0.002 54.890 54.840 0.087 0.000 0.917 251 L CB -0.333 41.779 42.059 0.089 0.000 1.104 251 L HN 0.430 nan 8.230 nan 0.000 0.445 252 R N -0.279 120.240 120.500 0.032 0.000 3.741 252 R HA -0.211 4.129 4.340 -0.000 0.000 0.292 252 R C 0.065 176.371 176.300 0.010 0.000 1.176 252 R CA 0.430 56.543 56.100 0.022 0.000 0.794 252 R CB -1.933 28.386 30.300 0.031 0.000 1.213 252 R HN 0.539 nan 8.270 nan 0.000 0.494 253 Q N 0.629 120.425 119.800 -0.006 0.000 2.395 253 Q HA -0.018 4.322 4.340 -0.000 0.000 0.271 253 Q C 1.015 176.995 176.000 -0.033 0.000 1.026 253 Q CA 0.219 56.010 55.803 -0.020 0.000 0.900 253 Q CB 0.544 29.259 28.738 -0.039 0.000 1.266 253 Q HN 0.291 nan 8.270 nan 0.000 0.430 254 E N 1.369 121.553 120.200 -0.028 0.000 2.112 254 E HA -0.088 4.262 4.350 -0.000 0.000 0.190 254 E C -0.306 176.245 176.600 -0.083 0.000 0.979 254 E CA 0.888 57.269 56.400 -0.031 0.000 0.814 254 E CB 0.347 30.044 29.700 -0.005 0.000 0.762 254 E HN 0.515 nan 8.360 nan 0.000 0.460 255 E N 0.151 120.271 120.200 -0.132 0.000 2.314 255 E HA 0.373 4.723 4.350 -0.000 0.000 0.272 255 E C -1.517 174.857 176.600 -0.378 0.000 0.884 255 E CA -0.490 55.728 56.400 -0.303 0.000 0.753 255 E CB 3.130 32.574 29.700 -0.427 0.000 1.213 255 E HN -0.184 nan 8.360 nan 0.000 0.432 256 V N 2.852 122.504 119.914 -0.436 0.000 2.495 256 V HA 0.376 4.496 4.120 -0.000 0.000 0.298 256 V C -1.256 174.579 176.094 -0.431 0.000 1.031 256 V CA -0.744 61.362 62.300 -0.324 0.000 0.871 256 V CB 0.749 32.463 31.823 -0.182 0.000 0.988 256 V HN 0.587 nan 8.190 nan 0.000 0.432 257 Y N 4.083 124.411 120.300 0.046 0.000 2.335 257 Y HA 0.597 5.147 4.550 -0.000 0.000 0.338 257 Y C -0.650 175.337 175.900 0.145 0.000 0.977 257 Y CA -0.582 57.561 58.100 0.071 0.000 1.114 257 Y CB 1.690 40.175 38.460 0.040 0.000 1.182 257 Y HN 0.659 nan 8.280 nan 0.000 0.463 258 Y N 3.166 123.540 120.300 0.124 0.000 2.315 258 Y HA 0.451 5.001 4.550 -0.000 0.000 0.324 258 Y C -1.559 174.381 175.900 0.067 0.000 1.062 258 Y CA -0.745 57.394 58.100 0.064 0.000 1.159 258 Y CB 1.154 39.622 38.460 0.014 0.000 1.145 258 Y HN 0.745 nan 8.280 nan 0.000 0.442 259 D N 1.561 121.728 120.400 -0.388 0.000 2.602 259 D HA 0.356 4.996 4.640 -0.000 0.000 0.236 259 D C 0.130 176.218 176.300 -0.353 0.000 1.209 259 D CA -0.319 53.501 54.000 -0.300 0.000 0.831 259 D CB 2.344 43.103 40.800 -0.069 0.000 1.478 259 D HN 0.385 nan 8.370 nan 0.000 0.438 260 S N -0.054 115.509 115.700 -0.229 0.000 2.351 260 S HA -0.092 4.378 4.470 -0.000 0.000 0.220 260 S C 1.016 175.557 174.600 -0.098 0.000 1.035 260 S CA 0.842 58.951 58.200 -0.152 0.000 1.031 260 S CB -0.329 62.830 63.200 -0.069 0.000 0.928 260 S HN 0.476 nan 8.310 nan 0.000 0.433 261 S N 0.693 116.369 115.700 -0.041 0.000 2.531 261 S HA 0.248 4.718 4.470 -0.000 0.000 0.279 261 S C 0.940 175.510 174.600 -0.051 0.000 1.305 261 S CA -0.451 57.750 58.200 0.002 0.000 1.058 261 S CB 0.169 63.430 63.200 0.102 0.000 0.899 261 S HN 0.318 nan 8.310 nan 0.000 0.493 262 L N 4.141 125.281 121.223 -0.138 0.000 2.270 262 L HA 0.051 4.391 4.340 -0.000 0.000 0.210 262 L C 1.717 178.480 176.870 -0.179 0.000 1.104 262 L CA 0.545 55.261 54.840 -0.206 0.000 0.804 262 L CB -0.329 41.538 42.059 -0.320 0.000 0.937 262 L HN 0.751 nan 8.230 nan 0.000 0.450 263 W N 0.697 121.980 121.300 -0.028 0.000 2.325 263 W HA -0.216 4.444 4.660 -0.000 0.000 0.299 263 W C 2.604 179.100 176.519 -0.038 0.000 1.215 263 W CA 1.192 58.519 57.345 -0.029 0.000 1.244 263 W CB -0.668 28.780 29.460 -0.021 0.000 1.140 263 W HN 0.044 nan 8.180 nan 0.000 0.523 264 T N -0.204 114.454 114.554 0.173 0.000 2.614 264 T HA -0.269 4.081 4.350 -0.000 0.000 0.263 264 T C 1.842 176.544 174.700 0.003 0.000 1.055 264 T CA 2.705 64.852 62.100 0.079 0.000 1.162 264 T CB -1.180 67.726 68.868 0.063 0.000 0.863 264 T HN 0.286 nan 8.240 nan 0.000 0.414 265 T N 0.851 115.390 114.554 -0.025 0.000 2.822 265 T HA -0.061 4.289 4.350 -0.000 0.000 0.270 265 T C 1.093 175.728 174.700 -0.110 0.000 1.064 265 T CA 0.902 62.955 62.100 -0.077 0.000 1.131 265 T CB -0.591 68.260 68.868 -0.029 0.000 0.858 265 T HN 0.277 nan 8.240 nan 0.000 0.483 266 L N 0.901 122.097 121.223 -0.045 0.000 2.828 266 L HA 0.535 4.875 4.340 -0.000 0.000 0.233 266 L C 0.595 177.488 176.870 0.039 0.000 1.250 266 L CA -0.119 54.711 54.840 -0.015 0.000 1.125 266 L CB 0.239 42.297 42.059 -0.001 0.000 1.432 266 L HN 0.281 nan 8.230 nan 0.000 0.444 267 L N -0.956 120.250 121.223 -0.028 0.000 3.727 267 L HA -0.016 4.324 4.340 -0.000 0.000 0.408 267 L C 1.272 178.099 176.870 -0.073 0.000 0.948 267 L CA 0.099 54.929 54.840 -0.017 0.000 1.783 267 L CB 0.200 42.279 42.059 0.033 0.000 2.507 267 L HN 0.228 nan 8.230 nan 0.000 0.572 268 I N 1.311 121.795 120.570 -0.143 0.000 2.439 268 I HA -0.011 4.159 4.170 -0.000 0.000 0.251 268 I C 1.538 177.482 176.117 -0.288 0.000 1.139 268 I CA 1.099 62.280 61.300 -0.198 0.000 1.438 268 I CB -0.128 37.732 38.000 -0.234 0.000 1.085 268 I HN 0.063 nan 8.210 nan 0.000 0.427 269 R N 1.107 121.383 120.500 -0.373 0.000 2.698 269 R HA -0.012 4.328 4.340 -0.000 0.000 0.266 269 R C 0.194 176.437 176.300 -0.094 0.000 1.026 269 R CA 0.540 56.482 56.100 -0.264 0.000 1.102 269 R CB -0.074 30.104 30.300 -0.204 0.000 0.978 269 R HN 0.301 nan 8.270 nan 0.000 0.436 270 N N 3.535 122.219 118.700 -0.027 0.000 2.762 270 N HA 0.184 4.924 4.740 -0.000 0.000 0.252 270 N C -1.917 173.607 175.510 0.022 0.000 1.269 270 N CA -1.450 51.602 53.050 0.004 0.000 0.799 270 N CB 1.034 39.533 38.487 0.020 0.000 1.173 270 N HN 0.396 nan 8.380 nan 0.000 0.516 271 P HA -0.034 nan 4.420 nan 0.000 0.221 271 P C 1.159 178.477 177.300 0.029 0.000 1.150 271 P CA 0.741 63.853 63.100 0.021 0.000 0.800 271 P CB 0.475 32.181 31.700 0.010 0.000 0.787 272 S N 0.324 116.040 115.700 0.027 0.000 2.365 272 S HA -0.197 4.273 4.470 -0.000 0.000 0.225 272 S C 2.157 176.786 174.600 0.049 0.000 1.039 272 S CA 1.601 59.820 58.200 0.033 0.000 1.033 272 S CB -0.670 62.547 63.200 0.028 0.000 0.887 272 S HN 0.236 nan 8.310 nan 0.000 0.447 273 R N 1.066 121.599 120.500 0.055 0.000 2.073 273 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 273 R C 1.907 178.259 176.300 0.088 0.000 1.134 273 R CA 1.328 57.472 56.100 0.073 0.000 0.952 273 R CB -0.123 30.217 30.300 0.067 0.000 0.850 273 R HN 0.051 nan 8.270 nan 0.000 0.433 274 K N 0.768 121.213 120.400 0.076 0.000 2.103 274 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 274 K C 2.005 178.674 176.600 0.115 0.000 1.048 274 K CA 1.305 57.643 56.287 0.084 0.000 0.930 274 K CB -0.380 32.153 32.500 0.054 0.000 0.716 274 K HN 0.340 nan 8.250 nan 0.000 0.444 275 I N 0.446 121.075 120.570 0.098 0.000 2.163 275 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 275 I C 2.273 178.466 176.117 0.128 0.000 1.081 275 I CA 0.905 62.285 61.300 0.134 0.000 1.353 275 I CB -0.184 37.864 38.000 0.080 0.000 1.054 275 I HN 0.041 nan 8.210 nan 0.000 0.407 276 L N 0.317 121.578 121.223 0.064 0.000 2.012 276 L HA -0.256 4.084 4.340 -0.000 0.000 0.210 276 L C 2.480 179.409 176.870 0.099 0.000 1.073 276 L CA 1.656 56.496 54.840 0.000 0.000 0.748 276 L CB -0.554 41.546 42.059 0.067 0.000 0.891 276 L HN 0.294 nan 8.230 nan 0.000 0.431 277 E N -0.876 119.439 120.200 0.192 0.000 2.267 277 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 277 E C 1.814 178.568 176.600 0.258 0.000 0.998 277 E CA 1.292 57.840 56.400 0.247 0.000 0.830 277 E CB -0.036 29.779 29.700 0.192 0.000 0.751 277 E HN 0.430 nan 8.360 nan 0.000 0.491 278 F N 0.664 120.646 119.950 0.053 0.000 2.220 278 F HA 0.037 4.564 4.527 -0.000 0.000 0.290 278 F C 1.757 177.540 175.800 -0.028 0.000 1.080 278 F CA 0.697 58.708 58.000 0.019 0.000 1.318 278 F CB -0.228 38.773 39.000 0.001 0.000 1.063 278 F HN -0.140 nan 8.300 nan 0.000 0.498 279 L N -0.586 120.412 121.223 -0.376 0.000 2.127 279 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 279 L C 2.167 178.787 176.870 -0.416 0.000 1.089 279 L CA 1.323 55.846 54.840 -0.529 0.000 0.757 279 L CB -0.916 40.892 42.059 -0.419 0.000 0.899 279 L HN 0.204 nan 8.230 nan 0.000 0.434 280 Y N -0.273 119.939 120.300 -0.147 0.000 2.475 280 Y HA -0.130 4.420 4.550 -0.000 0.000 0.289 280 Y C 2.968 178.723 175.900 -0.242 0.000 1.121 280 Y CA 0.613 58.656 58.100 -0.095 0.000 1.257 280 Y CB -0.731 37.768 38.460 0.065 0.000 1.026 280 Y HN 0.269 nan 8.280 nan 0.000 0.555 281 S N -0.437 115.199 115.700 -0.107 0.000 2.402 281 S HA -0.138 4.332 4.470 -0.000 0.000 0.233 281 S C 1.103 175.324 174.600 -0.631 0.000 1.030 281 S CA 1.317 59.371 58.200 -0.243 0.000 1.003 281 S CB -1.201 62.007 63.200 0.012 0.000 0.813 281 S HN 0.394 nan 8.310 nan 0.000 0.477 282 T N -1.754 112.523 114.554 -0.461 0.000 2.947 282 T HA 0.769 5.119 4.350 -0.000 0.000 0.337 282 T C -0.006 174.505 174.700 -0.315 0.000 1.139 282 T CA -0.402 61.458 62.100 -0.400 0.000 0.992 282 T CB 1.271 69.996 68.868 -0.239 0.000 1.043 282 T HN 0.120 nan 8.240 nan 0.000 0.498 283 S N 1.253 116.737 115.700 -0.360 0.000 2.284 283 S HA 0.167 4.637 4.470 -0.000 0.000 0.213 283 S C -0.713 173.864 174.600 -0.038 0.000 0.861 283 S CA -0.545 57.577 58.200 -0.129 0.000 1.663 283 S CB -0.124 63.082 63.200 0.011 0.000 1.253 283 S HN 0.870 nan 8.310 nan 0.000 0.584 284 Y N 0.590 120.903 120.300 0.022 0.000 2.662 284 Y HA 0.855 5.405 4.550 -0.000 0.000 0.335 284 Y C -0.484 175.435 175.900 0.032 0.000 1.066 284 Y CA -1.436 56.676 58.100 0.020 0.000 1.116 284 Y CB 0.626 39.090 38.460 0.008 0.000 1.308 284 Y HN -0.014 nan 8.280 nan 0.000 0.502 285 N N 1.590 120.453 118.700 0.272 0.000 2.558 285 N HA 0.195 4.935 4.740 -0.000 0.000 0.285 285 N C -0.252 175.396 175.510 0.230 0.000 1.112 285 N CA -0.361 52.801 53.050 0.187 0.000 0.857 285 N CB 1.391 39.941 38.487 0.104 0.000 1.376 285 N HN 0.863 nan 8.380 nan 0.000 0.526 286 M N 0.907 120.653 119.600 0.242 0.000 2.419 286 M HA -0.037 4.443 4.480 -0.000 0.000 0.264 286 M C 0.614 177.065 176.300 0.251 0.000 1.082 286 M CA 0.616 56.069 55.300 0.255 0.000 1.119 286 M CB -0.386 32.335 32.600 0.203 0.000 1.398 286 M HN 0.448 nan 8.290 nan 0.000 0.453 287 D N 0.670 121.165 120.400 0.158 0.000 2.244 287 D HA -0.245 4.395 4.640 -0.000 0.000 0.197 287 D C 1.890 178.231 176.300 0.067 0.000 1.006 287 D CA 1.116 55.176 54.000 0.101 0.000 0.888 287 D CB -0.473 40.364 40.800 0.061 0.000 0.912 287 D HN 0.375 nan 8.370 nan 0.000 0.452 288 R N -0.488 120.039 120.500 0.046 0.000 2.249 288 R HA -0.105 4.235 4.340 -0.000 0.000 0.230 288 R C 0.225 176.308 176.300 -0.360 0.000 1.121 288 R CA 0.571 56.575 56.100 -0.160 0.000 0.997 288 R CB 0.043 30.207 30.300 -0.227 0.000 0.867 288 R HN 0.106 nan 8.270 nan 0.000 0.465 289 F N 0.000 119.962 119.950 0.019 0.000 2.286 289 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 289 F CA 0.000 58.009 58.000 0.015 0.000 1.383 289 F CB 0.000 39.008 39.000 0.014 0.000 1.145 289 F HN 0.000 nan 8.300 nan 0.000 0.574