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 2jbp_1_F DATA FIRST_RESID 45 DATA SEQUENCE QFHVKSGLQI KKNAIIDDYK VTSQVLGLGI NGKVLQIFNK RTQEKFALKM DATA SEQUENCE LQDCPKARRE VELHWRASQC PHIVRIVDVY ENLYAGRKCL LIVMECLDGG DATA SEQUENCE ELFSRIQDRG DQAFTEREAS EIMKSIGEAI QYLHSINIAH RDVKPENLLY DATA SEQUENCE TSKRPNAILK LTDFGFAKET TXXXXXXXXX XXPYYVAPEV LGPEKYDKSC DATA SEQUENCE DMWSLGVIMY ILLCGYPPFY SXXXXXXXPG MKTRIRMGQY EFPNPEWSEV DATA SEQUENCE SEEVKMLIRN LLKTEPTQRM TITEFMNHPW IMQSTKVPQT PLHTSRVLKE DATA SEQUENCE DKERWE 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 176.166 176.000 0.277 0.000 1.003 45 Q CA 0.000 55.914 55.803 0.184 0.000 1.022 45 Q CB 0.000 28.825 28.738 0.144 0.000 1.108 46 F N 2.037 121.939 119.950 -0.080 0.000 3.051 46 F HA 0.398 4.925 4.527 0.000 0.000 0.363 46 F C -1.507 174.191 175.800 -0.170 0.000 1.257 46 F CA -0.458 57.527 58.000 -0.026 0.000 1.126 46 F CB 1.188 40.169 39.000 -0.033 0.000 1.476 46 F HN -0.004 nan 8.300 nan 0.000 0.576 47 H N 4.549 123.423 119.070 -0.326 0.000 2.683 47 H HA 0.549 5.105 4.556 -0.000 0.000 0.270 47 H C -0.736 174.475 175.328 -0.194 0.000 1.201 47 H CA -0.799 55.152 56.048 -0.161 0.000 1.277 47 H CB 0.875 30.575 29.762 -0.102 0.000 1.400 47 H HN 0.306 nan 8.280 nan 0.000 0.504 48 V N 0.582 120.485 119.914 -0.019 0.000 2.513 48 V HA 0.577 4.697 4.120 -0.000 0.000 0.299 48 V C -0.126 176.006 176.094 0.063 0.000 1.035 48 V CA -1.072 61.244 62.300 0.026 0.000 0.889 48 V CB 2.109 34.006 31.823 0.124 0.000 0.988 48 V HN 0.365 nan 8.190 nan 0.000 0.440 49 K N 2.156 122.595 120.400 0.065 0.000 2.211 49 K HA 0.611 4.931 4.320 -0.000 0.000 0.237 49 K C 0.347 177.017 176.600 0.116 0.000 1.002 49 K CA -0.353 55.977 56.287 0.072 0.000 0.885 49 K CB 2.067 34.588 32.500 0.035 0.000 1.136 49 K HN 0.987 nan 8.250 nan 0.000 0.448 50 S N -0.699 115.089 115.700 0.147 0.000 2.624 50 S HA 0.518 4.988 4.470 -0.000 0.000 0.263 50 S C 0.607 175.384 174.600 0.296 0.000 1.287 50 S CA -0.514 57.795 58.200 0.183 0.000 0.990 50 S CB 1.024 64.323 63.200 0.164 0.000 0.950 50 S HN 0.626 nan 8.310 nan 0.000 0.561 51 G N -0.739 108.187 108.800 0.211 0.000 2.568 51 G HA2 0.538 4.498 3.960 -0.000 0.000 0.293 51 G HA3 0.538 4.498 3.960 -0.000 0.000 0.293 51 G C -1.086 173.792 174.900 -0.036 0.000 1.347 51 G CA -0.931 44.286 45.100 0.196 0.000 1.039 51 G HN 0.713 nan 8.290 nan 0.000 0.523 52 L N -0.354 120.619 121.223 -0.417 0.000 2.276 52 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 52 L C -0.150 176.390 176.870 -0.551 0.000 1.061 52 L CA -0.590 53.640 54.840 -1.017 0.000 0.807 52 L CB 1.564 42.910 42.059 -1.188 0.000 1.177 52 L HN 0.435 nan 8.230 nan 0.000 0.429 53 Q N 5.273 124.773 119.800 -0.501 0.000 2.462 53 Q HA 0.399 4.739 4.340 -0.000 0.000 0.247 53 Q C -1.079 174.730 176.000 -0.318 0.000 1.044 53 Q CA -0.397 55.221 55.803 -0.307 0.000 0.803 53 Q CB 0.417 29.029 28.738 -0.210 0.000 1.190 53 Q HN 0.582 nan 8.270 nan 0.000 0.507 54 I N 3.571 123.976 120.570 -0.276 0.000 2.598 54 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 54 I C 0.578 176.557 176.117 -0.230 0.000 1.140 54 I CA 0.260 61.408 61.300 -0.254 0.000 1.420 54 I CB 0.269 38.161 38.000 -0.180 0.000 1.387 54 I HN 0.547 nan 8.210 nan 0.000 0.553 55 K N 6.564 126.768 120.400 -0.328 0.000 2.174 55 K HA 0.223 4.543 4.320 -0.000 0.000 0.275 55 K C 0.706 177.247 176.600 -0.099 0.000 1.015 55 K CA -0.595 55.513 56.287 -0.298 0.000 0.933 55 K CB 1.510 33.606 32.500 -0.672 0.000 1.025 55 K HN 0.393 nan 8.250 nan 0.000 0.463 56 K N 1.163 121.559 120.400 -0.007 0.000 2.380 56 K HA 0.024 4.344 4.320 -0.000 0.000 0.198 56 K C 0.402 177.071 176.600 0.116 0.000 1.070 56 K CA -0.004 56.320 56.287 0.061 0.000 1.040 56 K CB 0.058 32.571 32.500 0.021 0.000 0.903 56 K HN 0.668 nan 8.250 nan 0.000 0.549 57 N N 2.142 120.924 118.700 0.136 0.000 2.344 57 N HA -0.016 4.724 4.740 -0.000 0.000 0.236 57 N C -0.025 175.572 175.510 0.145 0.000 1.279 57 N CA 0.084 53.210 53.050 0.126 0.000 0.882 57 N CB 0.517 39.073 38.487 0.115 0.000 1.110 57 N HN -0.046 nan 8.380 nan 0.000 0.436 58 A N 1.134 123.994 122.820 0.066 0.000 2.540 58 A HA 0.031 4.351 4.320 -0.000 0.000 0.239 58 A C 1.450 178.992 177.584 -0.070 0.000 1.061 58 A CA -0.454 51.593 52.037 0.016 0.000 0.758 58 A CB -0.268 18.740 19.000 0.013 0.000 0.991 58 A HN 0.872 nan 8.150 nan 0.000 0.502 59 I N 2.975 123.422 120.570 -0.205 0.000 2.761 59 I HA -0.123 4.047 4.170 -0.000 0.000 0.261 59 I C 1.768 177.759 176.117 -0.210 0.000 1.198 59 I CA 1.215 62.201 61.300 -0.524 0.000 1.482 59 I CB -0.106 37.474 38.000 -0.699 0.000 1.100 59 I HN 0.831 nan 8.210 nan 0.000 0.445 60 I N -1.922 118.594 120.570 -0.091 0.000 2.830 60 I HA -0.173 3.997 4.170 -0.000 0.000 0.263 60 I C 1.478 177.584 176.117 -0.018 0.000 1.230 60 I CA 0.976 62.264 61.300 -0.020 0.000 1.480 60 I CB -0.943 37.059 38.000 0.005 0.000 1.095 60 I HN 0.074 nan 8.210 nan 0.000 0.455 61 D N 2.386 122.768 120.400 -0.030 0.000 2.190 61 D HA -0.188 4.452 4.640 -0.000 0.000 0.200 61 D C 1.448 177.714 176.300 -0.057 0.000 0.992 61 D CA 1.613 55.599 54.000 -0.023 0.000 0.854 61 D CB -0.121 40.678 40.800 -0.001 0.000 0.936 61 D HN 0.550 nan 8.370 nan 0.000 0.462 62 D N -2.043 118.292 120.400 -0.110 0.000 2.454 62 D HA 0.047 4.687 4.640 -0.000 0.000 0.219 62 D C -0.121 175.884 176.300 -0.492 0.000 1.081 62 D CA 0.148 53.975 54.000 -0.288 0.000 0.867 62 D CB 0.520 41.124 40.800 -0.327 0.000 1.054 62 D HN 0.225 nan 8.370 nan 0.000 0.500 63 Y N 0.513 120.790 120.300 -0.038 0.000 2.477 63 Y HA 0.284 4.834 4.550 0.000 0.000 0.347 63 Y C 0.201 176.118 175.900 0.030 0.000 0.981 63 Y CA -1.270 56.835 58.100 0.007 0.000 1.033 63 Y CB 1.857 40.289 38.460 -0.047 0.000 1.245 63 Y HN -0.422 nan 8.280 nan 0.000 0.455 64 K N 2.360 122.916 120.400 0.260 0.000 2.297 64 K HA 0.538 4.858 4.320 -0.000 0.000 0.286 64 K C -1.471 175.260 176.600 0.217 0.000 1.053 64 K CA -0.257 56.160 56.287 0.216 0.000 0.940 64 K CB 0.463 33.112 32.500 0.248 0.000 1.019 64 K HN 0.527 nan 8.250 nan 0.000 0.475 65 V N 4.713 124.709 119.914 0.138 0.000 2.347 65 V HA 0.190 4.310 4.120 -0.000 0.000 0.280 65 V C 0.547 176.700 176.094 0.098 0.000 1.021 65 V CA -0.738 61.615 62.300 0.088 0.000 0.847 65 V CB 0.948 32.789 31.823 0.029 0.000 0.990 65 V HN 1.007 nan 8.190 nan 0.000 0.444 66 T N 1.433 116.051 114.554 0.106 0.000 2.893 66 T HA 0.376 4.726 4.350 -0.000 0.000 0.279 66 T C 0.961 175.697 174.700 0.060 0.000 0.991 66 T CA 0.166 62.332 62.100 0.111 0.000 0.950 66 T CB 1.845 70.824 68.868 0.186 0.000 1.223 66 T HN 0.679 nan 8.240 nan 0.000 0.585 67 S N -1.197 114.541 115.700 0.063 0.000 2.559 67 S HA 0.191 4.661 4.470 -0.000 0.000 0.226 67 S C 0.683 175.308 174.600 0.041 0.000 1.000 67 S CA -0.489 57.737 58.200 0.044 0.000 0.948 67 S CB -0.472 62.756 63.200 0.047 0.000 0.870 67 S HN 0.866 nan 8.310 nan 0.000 0.497 68 Q N 1.820 121.652 119.800 0.053 0.000 2.315 68 Q HA 0.246 4.586 4.340 -0.000 0.000 0.289 68 Q C -1.022 174.993 176.000 0.026 0.000 1.044 68 Q CA 0.104 55.935 55.803 0.048 0.000 0.920 68 Q CB 0.576 29.355 28.738 0.070 0.000 1.214 68 Q HN 0.282 nan 8.270 nan 0.000 0.392 69 V N 6.246 126.176 119.914 0.026 0.000 2.483 69 V HA 0.204 4.324 4.120 -0.000 0.000 0.295 69 V C 0.295 176.401 176.094 0.019 0.000 1.035 69 V CA -0.483 61.828 62.300 0.018 0.000 0.896 69 V CB 1.436 33.272 31.823 0.021 0.000 0.986 69 V HN 0.797 nan 8.190 nan 0.000 0.447 70 L N 3.904 125.136 121.223 0.014 0.000 3.066 70 L HA 0.746 5.086 4.340 -0.000 0.000 0.265 70 L C 0.697 177.583 176.870 0.026 0.000 1.232 70 L CA 0.027 54.879 54.840 0.020 0.000 1.031 70 L CB 0.229 42.295 42.059 0.012 0.000 1.379 70 L HN 0.904 nan 8.230 nan 0.000 0.563 71 G N 0.202 109.018 108.800 0.026 0.000 2.317 71 G HA2 0.193 4.153 3.960 -0.000 0.000 0.445 71 G HA3 0.193 4.153 3.960 -0.000 0.000 0.445 71 G C -2.148 172.770 174.900 0.030 0.000 1.486 71 G CA -0.961 44.156 45.100 0.029 0.000 0.991 71 G HN -0.141 nan 8.290 nan 0.000 0.660 72 L N 1.009 122.250 121.223 0.030 0.000 2.325 72 L HA 0.853 5.193 4.340 -0.000 0.000 0.279 72 L C 0.999 177.898 176.870 0.049 0.000 1.054 72 L CA 0.760 55.621 54.840 0.035 0.000 0.804 72 L CB 1.475 43.553 42.059 0.030 0.000 1.200 72 L HN 1.223 nan 8.230 nan 0.000 0.436 73 G N 2.592 111.427 108.800 0.059 0.000 2.685 73 G HA2 0.399 4.359 3.960 -0.000 0.000 0.298 73 G HA3 0.399 4.359 3.960 -0.000 0.000 0.298 73 G C 0.322 175.280 174.900 0.098 0.000 1.277 73 G CA -0.197 44.955 45.100 0.085 0.000 0.986 73 G HN 0.705 nan 8.290 nan 0.000 0.487 74 I N -0.663 119.994 120.570 0.145 0.000 2.202 74 I HA -0.049 4.121 4.170 -0.000 0.000 0.242 74 I C 1.327 177.487 176.117 0.071 0.000 1.091 74 I CA 1.543 62.940 61.300 0.162 0.000 1.368 74 I CB -0.083 38.113 38.000 0.327 0.000 1.058 74 I HN 0.331 nan 8.210 nan 0.000 0.410 75 N N 0.909 119.642 118.700 0.054 0.000 2.280 75 N HA 0.315 5.055 4.740 -0.000 0.000 0.192 75 N C 0.426 175.948 175.510 0.021 0.000 1.109 75 N CA 0.791 53.852 53.050 0.018 0.000 0.855 75 N CB 0.801 39.293 38.487 0.008 0.000 0.974 75 N HN 0.604 nan 8.380 nan 0.000 0.482 76 G N -0.180 108.639 108.800 0.031 0.000 2.356 76 G HA2 0.271 4.231 3.960 -0.000 0.000 0.294 76 G HA3 0.271 4.231 3.960 -0.000 0.000 0.294 76 G C -1.424 173.490 174.900 0.023 0.000 1.423 76 G CA -0.827 44.284 45.100 0.018 0.000 0.806 76 G HN 0.038 nan 8.290 nan 0.000 0.527 77 K N -1.219 119.186 120.400 0.010 0.000 2.209 77 K HA 0.775 5.095 4.320 -0.000 0.000 0.238 77 K C -0.810 175.792 176.600 0.004 0.000 1.028 77 K CA -0.887 55.407 56.287 0.012 0.000 0.935 77 K CB 1.847 34.352 32.500 0.009 0.000 1.162 77 K HN 0.255 nan 8.250 nan 0.000 0.485 78 V N 2.388 122.306 119.914 0.007 0.000 2.398 78 V HA 0.230 4.350 4.120 -0.000 0.000 0.282 78 V C -0.687 175.401 176.094 -0.010 0.000 1.014 78 V CA -0.728 61.573 62.300 0.002 0.000 0.838 78 V CB 0.591 32.428 31.823 0.023 0.000 1.018 78 V HN 0.534 nan 8.190 nan 0.000 0.432 79 L N 2.831 124.036 121.223 -0.029 0.000 2.399 79 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 79 L C 0.338 177.171 176.870 -0.061 0.000 1.114 79 L CA -0.551 54.269 54.840 -0.034 0.000 0.804 79 L CB 0.894 42.930 42.059 -0.038 0.000 1.146 79 L HN 0.570 nan 8.230 nan 0.000 0.451 80 Q N 2.653 122.411 119.800 -0.071 0.000 2.327 80 Q HA 0.577 4.917 4.340 -0.000 0.000 0.254 80 Q C -0.826 175.025 176.000 -0.248 0.000 0.952 80 Q CA -0.021 55.682 55.803 -0.167 0.000 0.884 80 Q CB 1.100 29.755 28.738 -0.140 0.000 1.224 80 Q HN 0.518 nan 8.270 nan 0.000 0.422 81 I N -0.914 119.406 120.570 -0.416 0.000 3.004 81 I HA 0.618 4.788 4.170 -0.000 0.000 0.305 81 I C -1.576 174.211 176.117 -0.549 0.000 1.312 81 I CA -1.211 59.888 61.300 -0.335 0.000 0.992 81 I CB 1.788 39.707 38.000 -0.135 0.000 1.282 81 I HN 0.507 nan 8.210 nan 0.000 0.449 82 F N 1.570 121.644 119.950 0.207 0.000 2.520 82 F HA 0.428 4.955 4.527 -0.000 0.000 0.322 82 F C 0.349 176.380 175.800 0.386 0.000 1.103 82 F CA -0.580 57.575 58.000 0.259 0.000 0.926 82 F CB 1.706 40.792 39.000 0.143 0.000 1.154 82 F HN 0.594 nan 8.300 nan 0.000 0.453 83 N N 2.526 121.601 118.700 0.625 0.000 2.452 83 N HA -0.003 4.737 4.740 -0.000 0.000 0.266 83 N C 1.080 176.719 175.510 0.216 0.000 1.209 83 N CA -0.104 53.205 53.050 0.431 0.000 0.929 83 N CB 0.789 39.547 38.487 0.451 0.000 1.063 83 N HN 0.695 nan 8.380 nan 0.000 0.472 84 K N 3.169 123.607 120.400 0.063 0.000 2.020 84 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 84 K C 2.010 178.629 176.600 0.032 0.000 1.050 84 K CA 1.511 57.823 56.287 0.041 0.000 0.929 84 K CB 0.054 32.538 32.500 -0.027 0.000 0.714 84 K HN 0.544 nan 8.250 nan 0.000 0.443 85 R N -0.732 119.769 120.500 0.003 0.000 2.052 85 R HA -0.070 4.270 4.340 -0.000 0.000 0.224 85 R C 2.303 178.632 176.300 0.047 0.000 1.165 85 R CA 1.900 58.009 56.100 0.015 0.000 0.939 85 R CB -0.691 29.607 30.300 -0.003 0.000 0.834 85 R HN 0.142 nan 8.270 nan 0.000 0.435 86 T N -0.051 114.547 114.554 0.073 0.000 2.699 86 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 86 T C 0.687 175.452 174.700 0.109 0.000 1.036 86 T CA 2.022 64.183 62.100 0.100 0.000 1.147 86 T CB -0.061 68.899 68.868 0.153 0.000 0.862 86 T HN 0.410 nan 8.240 nan 0.000 0.446 87 Q N -0.467 119.423 119.800 0.151 0.000 2.511 87 Q HA -0.130 4.210 4.340 -0.000 0.000 0.151 87 Q C 0.148 176.293 176.000 0.241 0.000 0.589 87 Q CA 1.401 57.304 55.803 0.166 0.000 1.260 87 Q CB -1.495 27.291 28.738 0.079 0.000 1.087 87 Q HN 0.712 nan 8.270 nan 0.000 1.060 88 E N 1.348 121.661 120.200 0.188 0.000 2.604 88 E HA -0.055 4.295 4.350 -0.000 0.000 0.267 88 E C -0.487 176.111 176.600 -0.002 0.000 0.970 88 E CA 0.692 57.130 56.400 0.063 0.000 0.956 88 E CB 0.487 30.170 29.700 -0.028 0.000 0.939 88 E HN 0.114 nan 8.360 nan 0.000 0.465 89 K N 2.423 122.701 120.400 -0.204 0.000 2.154 89 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 89 K C -0.668 175.530 176.600 -0.670 0.000 1.008 89 K CA 0.067 56.159 56.287 -0.326 0.000 0.937 89 K CB 0.632 33.008 32.500 -0.207 0.000 1.002 89 K HN 0.324 nan 8.250 nan 0.000 0.469 90 F N -0.668 119.149 119.950 -0.222 0.000 2.711 90 F HA 0.422 4.949 4.527 -0.000 0.000 0.313 90 F C -0.699 174.977 175.800 -0.207 0.000 1.141 90 F CA -1.136 56.763 58.000 -0.167 0.000 0.941 90 F CB 1.701 40.603 39.000 -0.164 0.000 1.349 90 F HN 0.444 nan 8.300 nan 0.000 0.464 91 A N 1.779 124.657 122.820 0.095 0.000 2.317 91 A HA 0.813 5.133 4.320 -0.000 0.000 0.327 91 A C -1.798 175.760 177.584 -0.042 0.000 1.178 91 A CA -0.561 51.477 52.037 0.001 0.000 0.817 91 A CB 1.345 20.365 19.000 0.033 0.000 1.189 91 A HN 0.750 nan 8.150 nan 0.000 0.489 92 L N 1.940 123.119 121.223 -0.074 0.000 2.362 92 L HA 0.672 5.012 4.340 -0.000 0.000 0.275 92 L C -0.406 176.429 176.870 -0.059 0.000 0.998 92 L CA -0.422 54.358 54.840 -0.099 0.000 0.820 92 L CB 1.575 43.544 42.059 -0.151 0.000 1.270 92 L HN 0.707 nan 8.230 nan 0.000 0.415 93 K N 6.004 126.379 120.400 -0.042 0.000 2.292 93 K HA 0.594 4.914 4.320 -0.000 0.000 0.257 93 K C -1.393 175.185 176.600 -0.037 0.000 0.940 93 K CA -0.659 55.618 56.287 -0.017 0.000 0.811 93 K CB 1.362 33.878 32.500 0.028 0.000 1.120 93 K HN 0.697 nan 8.250 nan 0.000 0.428 94 M N 5.825 125.394 119.600 -0.052 0.000 2.336 94 M HA 0.434 4.914 4.480 -0.000 0.000 0.342 94 M C -0.991 175.281 176.300 -0.047 0.000 1.128 94 M CA -0.896 54.357 55.300 -0.079 0.000 1.016 94 M CB 1.270 33.780 32.600 -0.150 0.000 1.665 94 M HN 0.431 nan 8.290 nan 0.000 0.445 95 L N 1.401 122.603 121.223 -0.035 0.000 2.409 95 L HA 0.507 4.847 4.340 -0.000 0.000 0.262 95 L C -0.447 176.417 176.870 -0.009 0.000 0.992 95 L CA -0.842 53.990 54.840 -0.014 0.000 0.817 95 L CB 2.072 44.133 42.059 0.003 0.000 1.350 95 L HN 0.636 nan 8.230 nan 0.000 0.411 96 Q N 2.097 121.898 119.800 0.002 0.000 2.295 96 Q HA 0.070 4.410 4.340 -0.000 0.000 0.259 96 Q C -0.467 175.540 176.000 0.011 0.000 0.976 96 Q CA -0.344 55.469 55.803 0.015 0.000 0.923 96 Q CB 0.963 29.715 28.738 0.023 0.000 1.185 96 Q HN 0.595 nan 8.270 nan 0.000 0.410 97 D N 3.119 123.528 120.400 0.014 0.000 2.472 97 D HA 0.029 4.669 4.640 -0.000 0.000 0.237 97 D C -0.203 176.100 176.300 0.005 0.000 1.141 97 D CA 0.423 54.428 54.000 0.007 0.000 0.875 97 D CB 0.479 41.284 40.800 0.009 0.000 1.192 97 D HN 0.785 nan 8.370 nan 0.000 0.450 98 C N 1.805 121.104 119.300 -0.001 0.000 2.984 98 C HA 0.447 4.907 4.460 -0.000 0.000 0.341 98 C C -2.372 172.614 174.990 -0.006 0.000 4.338 98 C CA -0.148 58.868 59.018 -0.003 0.000 1.289 98 C CB 0.401 28.138 27.740 -0.006 0.000 4.825 98 C HN 0.484 nan 8.230 nan 0.000 0.403 99 P HA 0.294 nan 4.420 nan 0.000 0.276 99 P C 1.076 178.372 177.300 -0.007 0.000 1.123 99 P CA 1.118 64.214 63.100 -0.007 0.000 1.015 99 P CB 0.208 31.903 31.700 -0.008 0.000 1.240 100 K N 1.494 121.884 120.400 -0.016 0.000 2.059 100 K HA -0.119 4.201 4.320 -0.000 0.000 0.212 100 K C 1.978 178.573 176.600 -0.008 0.000 1.050 100 K CA 2.289 58.562 56.287 -0.024 0.000 0.927 100 K CB -1.304 31.168 32.500 -0.046 0.000 0.714 100 K HN 0.068 nan 8.250 nan 0.000 0.447 101 A N 0.086 122.904 122.820 -0.003 0.000 1.930 101 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 101 A C 1.972 179.566 177.584 0.017 0.000 1.176 101 A CA 0.879 52.923 52.037 0.011 0.000 0.632 101 A CB -0.264 18.739 19.000 0.006 0.000 0.819 101 A HN 0.136 nan 8.150 nan 0.000 0.445 102 R N -0.197 120.307 120.500 0.007 0.000 2.127 102 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 102 R C 2.252 178.563 176.300 0.019 0.000 1.134 102 R CA 1.700 57.803 56.100 0.004 0.000 0.975 102 R CB -0.531 29.766 30.300 -0.004 0.000 0.865 102 R HN 0.680 nan 8.270 nan 0.000 0.447 103 R N 1.128 121.644 120.500 0.027 0.000 2.066 103 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 103 R C 2.094 178.443 176.300 0.081 0.000 1.131 103 R CA 1.766 57.894 56.100 0.046 0.000 0.955 103 R CB -0.258 30.064 30.300 0.036 0.000 0.851 103 R HN 0.241 nan 8.270 nan 0.000 0.432 104 E N -0.205 120.050 120.200 0.091 0.000 2.021 104 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 104 E C 1.868 178.557 176.600 0.149 0.000 1.015 104 E CA 2.244 58.738 56.400 0.157 0.000 0.824 104 E CB -0.101 29.690 29.700 0.151 0.000 0.762 104 E HN 0.230 nan 8.360 nan 0.000 0.454 105 V N 1.571 121.540 119.914 0.092 0.000 2.250 105 V HA -0.293 3.827 4.120 -0.000 0.000 0.250 105 V C 2.538 178.687 176.094 0.092 0.000 1.060 105 V CA 2.192 64.527 62.300 0.060 0.000 1.030 105 V CB -0.672 31.153 31.823 0.003 0.000 0.643 105 V HN 0.353 nan 8.190 nan 0.000 0.445 106 E N 0.040 120.285 120.200 0.075 0.000 2.033 106 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 106 E C 2.189 178.871 176.600 0.136 0.000 1.011 106 E CA 1.823 58.280 56.400 0.095 0.000 0.815 106 E CB -0.413 29.324 29.700 0.061 0.000 0.755 106 E HN 0.564 nan 8.360 nan 0.000 0.451 107 L N -0.617 120.670 121.223 0.107 0.000 2.056 107 L HA -0.180 4.160 4.340 -0.000 0.000 0.207 107 L C 2.706 179.545 176.870 -0.052 0.000 1.078 107 L CA 1.450 56.341 54.840 0.084 0.000 0.749 107 L CB -0.537 41.618 42.059 0.159 0.000 0.901 107 L HN 0.311 nan 8.230 nan 0.000 0.433 108 H N -0.881 117.997 119.070 -0.320 0.000 2.357 108 H HA -0.261 4.295 4.556 -0.000 0.000 0.301 108 H C 2.217 177.342 175.328 -0.338 0.000 1.082 108 H CA 1.470 57.040 56.048 -0.795 0.000 1.342 108 H CB -0.056 29.358 29.762 -0.579 0.000 1.389 108 H HN 0.441 nan 8.280 nan 0.000 0.511 109 W N 2.162 123.398 121.300 -0.106 0.000 2.342 109 W HA -0.228 4.432 4.660 -0.000 0.000 0.297 109 W C 2.127 178.630 176.519 -0.027 0.000 1.213 109 W CA 1.425 58.717 57.345 -0.089 0.000 1.251 109 W CB -0.248 29.161 29.460 -0.085 0.000 1.136 109 W HN 0.211 nan 8.180 nan 0.000 0.526 110 R N 0.814 121.301 120.500 -0.021 0.000 2.115 110 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 110 R C 2.229 178.488 176.300 -0.068 0.000 1.111 110 R CA 1.894 57.961 56.100 -0.055 0.000 0.976 110 R CB -0.602 29.730 30.300 0.053 0.000 0.870 110 R HN 0.071 nan 8.270 nan 0.000 0.445 111 A N -1.200 121.579 122.820 -0.068 0.000 2.308 111 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 111 A C 1.627 179.249 177.584 0.062 0.000 1.216 111 A CA 0.446 52.540 52.037 0.095 0.000 0.864 111 A CB -0.049 18.966 19.000 0.025 0.000 0.902 111 A HN 0.306 nan 8.150 nan 0.000 0.499 112 S N -0.508 115.113 115.700 -0.131 0.000 2.496 112 S HA -0.117 4.353 4.470 -0.000 0.000 0.224 112 S C 1.847 176.335 174.600 -0.186 0.000 0.996 112 S CA 1.038 59.149 58.200 -0.148 0.000 0.927 112 S CB -0.318 62.673 63.200 -0.349 0.000 0.774 112 S HN 0.679 nan 8.310 nan 0.000 0.524 113 Q N 0.236 119.903 119.800 -0.222 0.000 2.061 113 Q HA -0.093 4.247 4.340 -0.000 0.000 0.204 113 Q C 1.352 177.168 176.000 -0.306 0.000 0.984 113 Q CA 0.972 56.626 55.803 -0.250 0.000 0.846 113 Q CB -0.594 28.013 28.738 -0.218 0.000 0.902 113 Q HN 0.625 nan 8.270 nan 0.000 0.421 114 C N 2.101 121.150 119.300 -0.417 0.000 2.563 114 C HA -0.010 4.450 4.460 -0.000 0.000 0.411 114 C C -1.135 173.750 174.990 -0.174 0.000 1.386 114 C CA -1.311 57.455 59.018 -0.421 0.000 1.703 114 C CB 0.372 27.951 27.740 -0.269 0.000 2.596 114 C HN 0.323 nan 8.230 nan 0.000 0.605 115 P HA -0.068 nan 4.420 nan 0.000 0.222 115 P C 0.727 177.869 177.300 -0.264 0.000 1.147 115 P CA 1.543 64.530 63.100 -0.189 0.000 0.790 115 P CB -0.113 31.467 31.700 -0.200 0.000 0.780 116 H N -1.722 117.324 119.070 -0.040 0.000 2.542 116 H HA 0.314 4.870 4.556 -0.000 0.000 0.283 116 H C 0.470 175.805 175.328 0.011 0.000 1.059 116 H CA -0.107 55.931 56.048 -0.016 0.000 1.162 116 H CB 0.575 30.324 29.762 -0.021 0.000 1.539 116 H HN 0.187 nan 8.280 nan 0.000 0.543 117 I N 1.336 121.966 120.570 0.100 0.000 2.465 117 I HA 0.072 4.242 4.170 -0.000 0.000 0.291 117 I C 0.141 176.332 176.117 0.123 0.000 1.014 117 I CA -0.854 60.532 61.300 0.143 0.000 1.093 117 I CB 3.201 41.318 38.000 0.196 0.000 1.267 117 I HN -0.179 nan 8.210 nan 0.000 0.431 118 V N 7.483 127.500 119.914 0.173 0.000 2.599 118 V HA 0.096 4.216 4.120 -0.000 0.000 0.300 118 V C 0.475 176.708 176.094 0.230 0.000 1.034 118 V CA 0.112 62.521 62.300 0.181 0.000 1.115 118 V CB 0.840 32.792 31.823 0.215 0.000 0.934 118 V HN 0.791 nan 8.190 nan 0.000 0.485 119 R N 5.820 126.397 120.500 0.129 0.000 2.390 119 R HA 0.438 4.778 4.340 -0.000 0.000 0.291 119 R C -0.459 175.878 176.300 0.061 0.000 1.070 119 R CA -0.561 55.585 56.100 0.076 0.000 1.014 119 R CB 0.683 31.005 30.300 0.037 0.000 1.007 119 R HN 0.809 nan 8.270 nan 0.000 0.466 120 I N 5.261 125.826 120.570 -0.009 0.000 2.325 120 I HA 0.031 4.201 4.170 -0.000 0.000 0.291 120 I C 1.002 177.166 176.117 0.078 0.000 1.019 120 I CA -0.365 60.919 61.300 -0.026 0.000 1.302 120 I CB 1.854 39.816 38.000 -0.062 0.000 1.401 120 I HN 0.600 nan 8.210 nan 0.000 0.485 121 V N 4.964 124.898 119.914 0.034 0.000 2.446 121 V HA 0.045 4.165 4.120 -0.000 0.000 0.244 121 V C 0.259 176.367 176.094 0.024 0.000 1.039 121 V CA 1.411 63.725 62.300 0.025 0.000 1.045 121 V CB -0.316 31.438 31.823 -0.115 0.000 0.681 121 V HN 0.737 nan 8.190 nan 0.000 0.459 122 D N -2.168 118.212 120.400 -0.032 0.000 2.663 122 D HA 0.459 5.099 4.640 -0.000 0.000 0.233 122 D C -1.538 174.676 176.300 -0.144 0.000 1.240 122 D CA -0.093 53.840 54.000 -0.112 0.000 0.774 122 D CB 3.025 43.763 40.800 -0.105 0.000 1.443 122 D HN -0.130 nan 8.370 nan 0.000 0.441 123 V N 2.079 121.829 119.914 -0.272 0.000 2.577 123 V HA 0.429 4.549 4.120 -0.000 0.000 0.303 123 V C -1.100 174.827 176.094 -0.278 0.000 1.042 123 V CA -0.674 61.510 62.300 -0.194 0.000 0.872 123 V CB 1.321 33.033 31.823 -0.186 0.000 0.998 123 V HN 0.412 nan 8.190 nan 0.000 0.423 124 Y N 1.973 122.228 120.300 -0.076 0.000 2.387 124 Y HA 0.545 5.095 4.550 -0.000 0.000 0.336 124 Y C 0.389 176.260 175.900 -0.048 0.000 1.067 124 Y CA -0.676 57.394 58.100 -0.051 0.000 1.114 124 Y CB 1.651 40.096 38.460 -0.025 0.000 1.208 124 Y HN 0.643 nan 8.280 nan 0.000 0.458 125 E N 3.250 123.507 120.200 0.095 0.000 2.145 125 E HA 0.403 4.753 4.350 -0.000 0.000 0.270 125 E C -1.426 175.224 176.600 0.083 0.000 0.906 125 E CA -0.342 56.092 56.400 0.058 0.000 0.761 125 E CB 0.669 30.376 29.700 0.012 0.000 1.116 125 E HN 0.870 nan 8.360 nan 0.000 0.408 126 N N 3.277 122.023 118.700 0.077 0.000 2.647 126 N HA 0.416 5.156 4.740 -0.000 0.000 0.266 126 N C -1.355 174.202 175.510 0.079 0.000 1.373 126 N CA -0.774 52.323 53.050 0.079 0.000 0.807 126 N CB 1.604 40.135 38.487 0.073 0.000 1.513 126 N HN 0.304 nan 8.380 nan 0.000 0.505 127 L N 1.893 123.167 121.223 0.085 0.000 2.295 127 L HA 0.388 4.728 4.340 -0.000 0.000 0.285 127 L C -1.377 175.587 176.870 0.156 0.000 1.035 127 L CA -0.489 54.407 54.840 0.092 0.000 0.806 127 L CB 0.736 42.827 42.059 0.053 0.000 1.214 127 L HN 0.606 nan 8.230 nan 0.000 0.426 128 Y N 4.064 124.366 120.300 0.003 0.000 2.535 128 Y HA 0.505 5.055 4.550 -0.000 0.000 0.341 128 Y C 0.177 176.078 175.900 0.002 0.000 1.041 128 Y CA -0.764 57.337 58.100 0.002 0.000 1.307 128 Y CB 1.032 39.493 38.460 0.001 0.000 1.095 128 Y HN 0.671 nan 8.280 nan 0.000 0.534 129 A N 3.445 126.055 122.820 -0.350 0.000 2.301 129 A HA 0.090 4.410 4.320 -0.000 0.000 0.283 129 A C 1.642 179.161 177.584 -0.109 0.000 1.419 129 A CA 1.270 53.135 52.037 -0.286 0.000 0.730 129 A CB -1.860 16.889 19.000 -0.419 0.000 1.161 129 A HN 2.344 nan 8.150 nan 0.000 0.356 130 G N 0.176 108.939 108.800 -0.061 0.000 2.262 130 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.269 130 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.269 130 G C 0.470 175.372 174.900 0.002 0.000 0.984 130 G CA 1.608 46.694 45.100 -0.023 0.000 0.649 130 G HN 1.309 nan 8.290 nan 0.000 0.548 131 R N -0.097 120.416 120.500 0.023 0.000 2.668 131 R HA 0.472 4.812 4.340 -0.000 0.000 0.279 131 R C 0.185 176.528 176.300 0.071 0.000 0.976 131 R CA -0.928 55.200 56.100 0.048 0.000 0.978 131 R CB 1.045 31.383 30.300 0.063 0.000 1.133 131 R HN 0.012 nan 8.270 nan 0.000 0.484 132 K N 1.261 121.693 120.400 0.054 0.000 2.350 132 K HA 0.176 4.496 4.320 -0.000 0.000 0.279 132 K C -0.653 175.981 176.600 0.057 0.000 1.027 132 K CA 0.026 56.343 56.287 0.050 0.000 0.969 132 K CB 0.854 33.371 32.500 0.029 0.000 0.954 132 K HN 0.533 nan 8.250 nan 0.000 0.474 133 C N 3.500 122.833 119.300 0.056 0.000 2.547 133 C HA 0.384 4.844 4.460 -0.000 0.000 0.313 133 C C -0.837 174.166 174.990 0.021 0.000 1.191 133 C CA -0.976 58.062 59.018 0.034 0.000 1.474 133 C CB 0.991 28.746 27.740 0.025 0.000 2.081 133 C HN 0.567 nan 8.230 nan 0.000 0.476 134 L N 4.278 125.505 121.223 0.006 0.000 2.265 134 L HA 0.575 4.915 4.340 -0.000 0.000 0.289 134 L C -0.380 176.489 176.870 -0.001 0.000 1.033 134 L CA 0.117 54.960 54.840 0.004 0.000 0.814 134 L CB 0.731 42.788 42.059 -0.004 0.000 1.203 134 L HN 0.505 nan 8.230 nan 0.000 0.423 135 L N 5.825 127.063 121.223 0.024 0.000 2.305 135 L HA 0.547 4.887 4.340 -0.000 0.000 0.284 135 L C -0.270 176.617 176.870 0.027 0.000 1.013 135 L CA -0.475 54.369 54.840 0.007 0.000 0.819 135 L CB 1.452 43.509 42.059 -0.003 0.000 1.227 135 L HN 0.408 nan 8.230 nan 0.000 0.417 136 I N 3.754 124.315 120.570 -0.015 0.000 2.336 136 I HA 0.319 4.489 4.170 -0.000 0.000 0.292 136 I C -0.255 175.825 176.117 -0.061 0.000 0.991 136 I CA -0.732 60.548 61.300 -0.033 0.000 1.227 136 I CB 2.057 40.034 38.000 -0.040 0.000 1.366 136 I HN 0.246 nan 8.210 nan 0.000 0.466 137 V N 7.558 127.422 119.914 -0.083 0.000 2.347 137 V HA 0.445 4.565 4.120 -0.000 0.000 0.280 137 V C 0.232 176.257 176.094 -0.115 0.000 1.021 137 V CA -0.451 61.745 62.300 -0.173 0.000 0.847 137 V CB 1.247 32.875 31.823 -0.325 0.000 0.990 137 V HN 0.691 nan 8.190 nan 0.000 0.444 138 M N 2.840 122.420 119.600 -0.035 0.000 2.716 138 M HA 0.710 5.190 4.480 -0.000 0.000 0.307 138 M C -0.005 176.412 176.300 0.194 0.000 1.223 138 M CA -0.874 54.458 55.300 0.054 0.000 0.871 138 M CB 1.800 34.441 32.600 0.068 0.000 1.739 138 M HN 0.684 nan 8.290 nan 0.000 0.475 139 E N 0.325 120.658 120.200 0.221 0.000 2.442 139 E HA 0.110 4.460 4.350 -0.000 0.000 0.260 139 E C -1.098 175.596 176.600 0.157 0.000 1.148 139 E CA -0.608 55.950 56.400 0.264 0.000 0.976 139 E CB 0.863 30.660 29.700 0.162 0.000 0.967 139 E HN 0.685 nan 8.360 nan 0.000 0.454 140 C N 3.591 122.925 119.300 0.056 0.000 2.239 140 C HA 0.309 4.769 4.460 -0.000 0.000 0.325 140 C C -0.620 174.375 174.990 0.009 0.000 1.231 140 C CA -0.821 58.199 59.018 0.004 0.000 1.652 140 C CB -1.038 26.643 27.740 -0.099 0.000 2.284 140 C HN 0.585 nan 8.230 nan 0.000 0.499 141 L N 7.101 128.345 121.223 0.035 0.000 2.356 141 L HA 0.295 4.635 4.340 -0.000 0.000 0.282 141 L C 1.084 177.982 176.870 0.046 0.000 1.132 141 L CA 0.671 55.538 54.840 0.045 0.000 0.923 141 L CB 0.461 42.553 42.059 0.055 0.000 1.278 141 L HN 0.814 nan 8.230 nan 0.000 0.436 142 D N -0.445 119.979 120.400 0.040 0.000 2.346 142 D HA -0.012 4.628 4.640 -0.000 0.000 0.206 142 D C 1.754 178.092 176.300 0.063 0.000 1.001 142 D CA 0.546 54.571 54.000 0.041 0.000 0.871 142 D CB 0.073 40.886 40.800 0.022 0.000 0.943 142 D HN 0.431 nan 8.370 nan 0.000 0.518 143 G N -0.220 108.634 108.800 0.090 0.000 2.535 143 G HA2 0.294 4.254 3.960 -0.000 0.000 0.218 143 G HA3 0.294 4.254 3.960 -0.000 0.000 0.218 143 G C 1.010 176.004 174.900 0.155 0.000 1.122 143 G CA 0.267 45.436 45.100 0.115 0.000 0.769 143 G HN 0.759 nan 8.290 nan 0.000 0.549 144 G N -0.614 108.272 108.800 0.143 0.000 2.728 144 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.294 144 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.294 144 G C -0.383 174.612 174.900 0.158 0.000 1.342 144 G CA -0.400 44.781 45.100 0.135 0.000 0.866 144 G HN 0.445 nan 8.290 nan 0.000 0.534 145 E N -0.337 119.941 120.200 0.130 0.000 2.373 145 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 145 E C 1.524 178.209 176.600 0.140 0.000 1.073 145 E CA -0.154 56.308 56.400 0.104 0.000 0.894 145 E CB 1.556 31.323 29.700 0.111 0.000 1.008 145 E HN 0.671 nan 8.360 nan 0.000 0.420 146 L N 1.600 122.841 121.223 0.030 0.000 2.005 146 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 146 L C 1.769 178.632 176.870 -0.011 0.000 1.072 146 L CA 1.690 56.513 54.840 -0.027 0.000 0.744 146 L CB -0.362 41.528 42.059 -0.282 0.000 0.895 146 L HN 0.564 nan 8.230 nan 0.000 0.433 147 F N -0.348 119.697 119.950 0.159 0.000 2.451 147 F HA -0.110 4.417 4.527 0.000 0.000 0.299 147 F C 2.444 178.361 175.800 0.195 0.000 1.101 147 F CA 1.255 59.369 58.000 0.190 0.000 1.436 147 F CB -0.252 38.923 39.000 0.291 0.000 1.074 147 F HN 0.128 nan 8.300 nan 0.000 0.553 148 S N -0.782 115.102 115.700 0.307 0.000 2.388 148 S HA -0.056 4.414 4.470 -0.000 0.000 0.223 148 S C 2.165 176.875 174.600 0.182 0.000 1.034 148 S CA 0.204 58.550 58.200 0.244 0.000 0.963 148 S CB -0.021 63.297 63.200 0.196 0.000 0.827 148 S HN 0.160 nan 8.310 nan 0.000 0.481 149 R N 1.397 122.003 120.500 0.178 0.000 2.122 149 R HA -0.077 4.263 4.340 -0.000 0.000 0.236 149 R C 2.146 178.518 176.300 0.120 0.000 1.129 149 R CA 1.504 57.682 56.100 0.130 0.000 0.925 149 R CB -1.307 29.069 30.300 0.127 0.000 0.850 149 R HN 0.420 nan 8.270 nan 0.000 0.431 150 I N 1.029 121.689 120.570 0.150 0.000 2.229 150 I HA -0.318 3.852 4.170 -0.000 0.000 0.250 150 I C 2.222 178.408 176.117 0.115 0.000 1.096 150 I CA 1.367 62.762 61.300 0.159 0.000 1.358 150 I CB -0.303 37.756 38.000 0.099 0.000 1.047 150 I HN 0.313 nan 8.210 nan 0.000 0.422 151 Q N 0.721 120.593 119.800 0.120 0.000 2.307 151 Q HA -0.081 4.259 4.340 -0.000 0.000 0.216 151 Q C -0.748 175.298 176.000 0.076 0.000 0.931 151 Q CA 0.469 56.328 55.803 0.093 0.000 0.953 151 Q CB -0.011 28.805 28.738 0.131 0.000 1.006 151 Q HN 0.406 nan 8.270 nan 0.000 0.472 152 D N 0.873 121.315 120.400 0.069 0.000 3.060 152 D HA 0.226 4.866 4.640 -0.000 0.000 0.326 152 D C -1.065 175.258 176.300 0.039 0.000 1.253 152 D CA -0.108 53.924 54.000 0.053 0.000 0.737 152 D CB 0.420 41.253 40.800 0.055 0.000 1.260 152 D HN 0.131 nan 8.370 nan 0.000 0.542 153 R N -0.092 120.430 120.500 0.037 0.000 2.510 153 R HA 0.528 4.868 4.340 -0.000 0.000 0.287 153 R C 0.025 176.338 176.300 0.022 0.000 1.084 153 R CA -0.873 55.244 56.100 0.030 0.000 0.934 153 R CB 2.442 32.769 30.300 0.045 0.000 1.201 153 R HN 0.076 nan 8.270 nan 0.000 0.431 154 G N 2.602 111.410 108.800 0.013 0.000 2.353 154 G HA2 0.378 4.338 3.960 -0.000 0.000 0.284 154 G HA3 0.378 4.338 3.960 -0.000 0.000 0.284 154 G C -0.242 174.661 174.900 0.005 0.000 1.172 154 G CA -0.058 45.047 45.100 0.007 0.000 0.854 154 G HN 0.700 nan 8.290 nan 0.000 0.485 155 D N 0.908 121.310 120.400 0.003 0.000 3.824 155 D HA -0.244 4.396 4.640 -0.000 0.000 0.275 155 D C 0.157 176.462 176.300 0.008 0.000 2.108 155 D CA 1.247 55.248 54.000 0.001 0.000 1.125 155 D CB -0.563 40.235 40.800 -0.004 0.000 0.951 155 D HN 0.874 nan 8.370 nan 0.000 1.140 156 Q N -1.793 118.009 119.800 0.003 0.000 3.050 156 Q HA 0.160 4.500 4.340 -0.000 0.000 0.074 156 Q C -0.659 175.352 176.000 0.019 0.000 1.613 156 Q CA 0.976 56.780 55.803 0.002 0.000 0.348 156 Q CB -0.818 27.919 28.738 -0.001 0.000 0.599 156 Q HN 0.802 nan 8.270 nan 0.000 0.321 157 A N 2.599 125.427 122.820 0.013 0.000 2.322 157 A HA 0.653 4.973 4.320 -0.000 0.000 0.269 157 A C -0.690 176.932 177.584 0.064 0.000 1.094 157 A CA -0.324 51.739 52.037 0.045 0.000 0.807 157 A CB 0.450 19.467 19.000 0.028 0.000 1.047 157 A HN 0.547 nan 8.150 nan 0.000 0.487 158 F N 2.441 122.376 119.950 -0.024 0.000 2.445 158 F HA 0.437 4.964 4.527 -0.000 0.000 0.359 158 F C 0.990 176.770 175.800 -0.034 0.000 1.101 158 F CA 0.439 58.422 58.000 -0.028 0.000 1.177 158 F CB 0.819 39.806 39.000 -0.021 0.000 1.110 158 F HN 0.642 nan 8.300 nan 0.000 0.522 159 T N 1.404 115.796 114.554 -0.269 0.000 2.925 159 T HA 0.243 4.593 4.350 -0.000 0.000 0.285 159 T C 0.937 175.575 174.700 -0.102 0.000 1.021 159 T CA -0.647 61.385 62.100 -0.114 0.000 1.042 159 T CB 1.613 70.398 68.868 -0.139 0.000 1.037 159 T HN 0.805 nan 8.240 nan 0.000 0.481 160 E N 0.864 121.070 120.200 0.011 0.000 2.130 160 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 160 E C 2.147 178.728 176.600 -0.031 0.000 0.998 160 E CA 1.294 57.748 56.400 0.091 0.000 0.806 160 E CB -0.025 29.751 29.700 0.126 0.000 0.738 160 E HN 0.713 nan 8.360 nan 0.000 0.459 161 R N 0.542 120.960 120.500 -0.137 0.000 2.073 161 R HA -0.170 4.170 4.340 -0.000 0.000 0.234 161 R C 2.097 178.207 176.300 -0.316 0.000 1.134 161 R CA 1.817 57.765 56.100 -0.254 0.000 0.952 161 R CB -0.140 30.035 30.300 -0.207 0.000 0.850 161 R HN 0.224 nan 8.270 nan 0.000 0.433 162 E N 0.129 120.117 120.200 -0.354 0.000 2.147 162 E HA -0.271 4.079 4.350 -0.000 0.000 0.199 162 E C 1.932 178.317 176.600 -0.358 0.000 1.005 162 E CA 1.484 57.617 56.400 -0.445 0.000 0.810 162 E CB -0.196 29.033 29.700 -0.785 0.000 0.736 162 E HN 0.523 nan 8.360 nan 0.000 0.460 163 A N 1.054 123.731 122.820 -0.238 0.000 1.858 163 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 163 A C 2.287 179.826 177.584 -0.074 0.000 1.190 163 A CA 1.905 54.014 52.037 0.120 0.000 0.617 163 A CB -0.850 18.399 19.000 0.415 0.000 0.827 163 A HN 0.273 nan 8.150 nan 0.000 0.443 164 S N -0.176 115.223 115.700 -0.502 0.000 2.365 164 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 164 S C 1.876 176.197 174.600 -0.464 0.000 1.039 164 S CA 1.973 59.545 58.200 -1.046 0.000 1.033 164 S CB -0.525 61.806 63.200 -1.448 0.000 0.887 164 S HN 0.649 nan 8.310 nan 0.000 0.447 165 E N 0.451 120.450 120.200 -0.334 0.000 2.077 165 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 165 E C 2.174 178.706 176.600 -0.113 0.000 0.989 165 E CA 1.551 57.826 56.400 -0.208 0.000 0.800 165 E CB -0.331 29.260 29.700 -0.183 0.000 0.746 165 E HN 0.610 nan 8.360 nan 0.000 0.452 166 I N 0.753 121.283 120.570 -0.068 0.000 2.179 166 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 166 I C 2.499 178.618 176.117 0.003 0.000 1.088 166 I CA 0.837 62.136 61.300 -0.002 0.000 1.357 166 I CB -0.277 37.755 38.000 0.053 0.000 1.051 166 I HN 0.161 nan 8.210 nan 0.000 0.409 167 M N 0.622 120.257 119.600 0.058 0.000 2.149 167 M HA -0.239 4.241 4.480 -0.000 0.000 0.261 167 M C 2.263 178.655 176.300 0.154 0.000 1.064 167 M CA 1.692 57.096 55.300 0.174 0.000 1.102 167 M CB -1.169 31.656 32.600 0.374 0.000 1.369 167 M HN 0.196 nan 8.290 nan 0.000 0.408 168 K N 0.153 120.569 120.400 0.027 0.000 2.211 168 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 168 K C 1.880 178.430 176.600 -0.082 0.000 1.050 168 K CA 1.645 57.935 56.287 0.004 0.000 0.945 168 K CB 0.151 32.598 32.500 -0.090 0.000 0.732 168 K HN 0.373 nan 8.250 nan 0.000 0.451 169 S N 0.825 116.427 115.700 -0.163 0.000 2.377 169 S HA -0.050 4.420 4.470 -0.000 0.000 0.223 169 S C 1.972 176.343 174.600 -0.382 0.000 1.030 169 S CA 0.823 58.754 58.200 -0.449 0.000 0.970 169 S CB -0.455 62.544 63.200 -0.334 0.000 0.830 169 S HN 0.268 nan 8.310 nan 0.000 0.473 170 I N 2.574 123.043 120.570 -0.169 0.000 2.264 170 I HA -0.133 4.037 4.170 -0.000 0.000 0.248 170 I C 2.842 178.884 176.117 -0.126 0.000 1.111 170 I CA 1.342 62.562 61.300 -0.133 0.000 1.382 170 I CB -1.267 36.674 38.000 -0.100 0.000 1.060 170 I HN 0.457 nan 8.210 nan 0.000 0.418 171 G N 0.621 109.393 108.800 -0.046 0.000 2.422 171 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.218 171 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.218 171 G C 1.522 176.408 174.900 -0.024 0.000 1.146 171 G CA 0.505 45.614 45.100 0.016 0.000 0.769 171 G HN 0.446 nan 8.290 nan 0.000 0.547 172 E N 0.582 120.733 120.200 -0.081 0.000 2.106 172 E HA -0.031 4.319 4.350 -0.000 0.000 0.192 172 E C 2.931 179.527 176.600 -0.006 0.000 0.984 172 E CA 0.673 57.036 56.400 -0.062 0.000 0.806 172 E CB -0.155 29.445 29.700 -0.166 0.000 0.750 172 E HN 0.425 nan 8.360 nan 0.000 0.458 173 A N 1.786 124.586 122.820 -0.035 0.000 1.858 173 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 173 A C 2.172 179.768 177.584 0.020 0.000 1.190 173 A CA 1.066 53.139 52.037 0.061 0.000 0.617 173 A CB -0.443 18.583 19.000 0.044 0.000 0.827 173 A HN 0.093 nan 8.150 nan 0.000 0.443 174 I N 0.364 120.866 120.570 -0.113 0.000 2.208 174 I HA -0.301 3.869 4.170 -0.000 0.000 0.245 174 I C 2.690 178.619 176.117 -0.313 0.000 1.097 174 I CA 2.143 63.272 61.300 -0.285 0.000 1.363 174 I CB -1.595 36.167 38.000 -0.397 0.000 1.051 174 I HN 0.673 nan 8.210 nan 0.000 0.413 175 Q N 0.402 120.123 119.800 -0.132 0.000 2.135 175 Q HA -0.282 4.058 4.340 -0.000 0.000 0.204 175 Q C 2.433 178.460 176.000 0.045 0.000 0.981 175 Q CA 1.897 57.682 55.803 -0.031 0.000 0.856 175 Q CB -0.497 28.271 28.738 0.049 0.000 0.902 175 Q HN 0.522 nan 8.270 nan 0.000 0.425 176 Y N 0.450 120.741 120.300 -0.015 0.000 2.220 176 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 176 Y C 1.653 177.586 175.900 0.055 0.000 1.129 176 Y CA 1.336 59.451 58.100 0.025 0.000 1.161 176 Y CB -0.130 38.348 38.460 0.031 0.000 0.997 176 Y HN 0.127 nan 8.280 nan 0.000 0.522 177 L N -0.839 120.360 121.223 -0.041 0.000 2.017 177 L HA -0.283 4.057 4.340 -0.000 0.000 0.208 177 L C 2.420 179.327 176.870 0.061 0.000 1.073 177 L CA 1.919 56.750 54.840 -0.014 0.000 0.745 177 L CB -0.787 41.350 42.059 0.130 0.000 0.894 177 L HN 0.350 nan 8.230 nan 0.000 0.432 178 H N -1.045 118.008 119.070 -0.028 0.000 2.423 178 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 178 H C 2.490 177.791 175.328 -0.044 0.000 1.075 178 H CA 1.072 57.110 56.048 -0.017 0.000 1.342 178 H CB 0.173 29.942 29.762 0.012 0.000 1.395 178 H HN 0.403 nan 8.280 nan 0.000 0.530 179 S N 1.278 117.013 115.700 0.057 0.000 2.507 179 S HA -0.088 4.382 4.470 -0.000 0.000 0.235 179 S C 1.588 176.144 174.600 -0.073 0.000 0.988 179 S CA 0.926 59.122 58.200 -0.006 0.000 0.944 179 S CB -0.589 62.603 63.200 -0.013 0.000 0.762 179 S HN 0.593 nan 8.310 nan 0.000 0.526 180 I N -2.709 117.780 120.570 -0.135 0.000 3.856 180 I HA 0.505 4.675 4.170 -0.000 0.000 0.330 180 I C -0.377 175.708 176.117 -0.053 0.000 1.546 180 I CA -0.767 60.456 61.300 -0.128 0.000 1.132 180 I CB -0.893 36.959 38.000 -0.246 0.000 1.157 180 I HN 0.026 nan 8.210 nan 0.000 0.440 181 N N 1.659 120.351 118.700 -0.013 0.000 2.783 181 N HA -0.112 4.628 4.740 -0.000 0.000 0.247 181 N C -0.797 174.728 175.510 0.026 0.000 1.089 181 N CA 0.650 53.701 53.050 0.002 0.000 0.690 181 N CB -1.086 37.397 38.487 -0.006 0.000 0.991 181 N HN 0.542 nan 8.380 nan 0.000 0.552 182 I N 0.091 120.702 120.570 0.069 0.000 2.406 182 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 182 I C 0.385 176.609 176.117 0.178 0.000 0.999 182 I CA -0.879 60.490 61.300 0.114 0.000 1.124 182 I CB 1.677 39.766 38.000 0.148 0.000 1.289 182 I HN 0.129 nan 8.210 nan 0.000 0.441 183 A N 3.982 126.875 122.820 0.121 0.000 2.295 183 A HA 0.368 4.688 4.320 -0.000 0.000 0.318 183 A C 0.339 178.008 177.584 0.141 0.000 1.134 183 A CA -0.255 51.880 52.037 0.164 0.000 0.827 183 A CB 0.586 19.622 19.000 0.060 0.000 1.136 183 A HN 0.903 nan 8.150 nan 0.000 0.493 184 H N 0.453 119.557 119.070 0.058 0.000 2.451 184 H HA 0.125 4.681 4.556 -0.000 0.000 0.294 184 H C 0.793 176.076 175.328 -0.074 0.000 1.028 184 H CA 1.095 57.087 56.048 -0.093 0.000 1.349 184 H CB 0.105 29.758 29.762 -0.181 0.000 1.444 184 H HN 0.710 nan 8.280 nan 0.000 0.538 185 R N -0.355 120.233 120.500 0.147 0.000 3.954 185 R HA -0.190 4.150 4.340 -0.000 0.000 0.422 185 R C -0.743 175.552 176.300 -0.008 0.000 1.091 185 R CA 1.223 57.366 56.100 0.072 0.000 1.168 185 R CB -2.192 28.156 30.300 0.081 0.000 1.752 185 R HN 0.578 nan 8.270 nan 0.000 0.547 186 D N -0.473 120.020 120.400 0.156 0.000 3.484 186 D HA 0.104 4.744 4.640 -0.000 0.000 0.315 186 D C -0.865 175.419 176.300 -0.026 0.000 1.516 186 D CA -0.100 53.869 54.000 -0.051 0.000 0.755 186 D CB 0.623 41.209 40.800 -0.358 0.000 1.306 186 D HN -0.043 nan 8.370 nan 0.000 0.615 187 V N 2.886 122.720 119.914 -0.134 0.000 2.403 187 V HA 0.222 4.342 4.120 -0.000 0.000 0.265 187 V C 0.544 176.553 176.094 -0.141 0.000 1.034 187 V CA 0.522 62.646 62.300 -0.294 0.000 1.036 187 V CB 0.026 31.678 31.823 -0.284 0.000 1.032 187 V HN 0.188 nan 8.190 nan 0.000 0.478 188 K N 4.641 124.966 120.400 -0.126 0.000 2.409 188 K HA 0.654 4.974 4.320 -0.000 0.000 0.252 188 K C -2.596 173.992 176.600 -0.020 0.000 1.036 188 K CA -2.017 54.234 56.287 -0.059 0.000 0.871 188 K CB 1.251 33.709 32.500 -0.071 0.000 1.374 188 K HN -0.014 nan 8.250 nan 0.000 0.459 189 P HA -0.211 nan 4.420 nan 0.000 0.214 189 P C 0.257 177.595 177.300 0.063 0.000 1.163 189 P CA 1.564 64.760 63.100 0.160 0.000 0.889 189 P CB 0.038 31.879 31.700 0.234 0.000 0.790 190 E N -1.082 119.116 120.200 -0.004 0.000 2.393 190 E HA -0.162 4.188 4.350 -0.000 0.000 0.201 190 E C 0.821 177.415 176.600 -0.010 0.000 1.025 190 E CA 0.991 57.383 56.400 -0.013 0.000 0.856 190 E CB -1.153 28.522 29.700 -0.042 0.000 0.771 190 E HN 0.457 nan 8.360 nan 0.000 0.526 191 N N -0.399 118.284 118.700 -0.029 0.000 2.234 191 N HA 0.201 4.941 4.740 -0.000 0.000 0.227 191 N C -0.879 174.592 175.510 -0.066 0.000 1.151 191 N CA -0.117 52.909 53.050 -0.039 0.000 0.865 191 N CB 0.530 38.978 38.487 -0.065 0.000 1.066 191 N HN -0.001 nan 8.380 nan 0.000 0.515 192 L N 1.999 123.182 121.223 -0.067 0.000 2.353 192 L HA 0.477 4.817 4.340 -0.000 0.000 0.270 192 L C -0.971 175.813 176.870 -0.143 0.000 1.003 192 L CA -0.352 54.416 54.840 -0.120 0.000 0.862 192 L CB 1.169 43.137 42.059 -0.151 0.000 1.221 192 L HN -0.086 nan 8.230 nan 0.000 0.430 193 L N 1.946 123.095 121.223 -0.123 0.000 2.334 193 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 193 L C -0.805 175.974 176.870 -0.151 0.000 1.013 193 L CA -0.966 53.821 54.840 -0.088 0.000 0.816 193 L CB 1.748 43.810 42.059 0.005 0.000 1.278 193 L HN 0.283 nan 8.230 nan 0.000 0.431 194 Y N -0.025 120.287 120.300 0.021 0.000 2.304 194 Y HA 0.040 4.590 4.550 -0.000 0.000 0.328 194 Y C 1.744 177.649 175.900 0.009 0.000 1.123 194 Y CA -0.188 57.920 58.100 0.014 0.000 1.218 194 Y CB 1.589 40.055 38.460 0.010 0.000 1.207 194 Y HN 0.714 nan 8.280 nan 0.000 0.495 195 T N -1.701 112.970 114.554 0.197 0.000 2.929 195 T HA 0.017 4.367 4.350 -0.000 0.000 0.271 195 T C 0.474 175.221 174.700 0.078 0.000 1.085 195 T CA 1.184 63.342 62.100 0.097 0.000 1.125 195 T CB -0.288 68.615 68.868 0.058 0.000 0.874 195 T HN 0.656 nan 8.240 nan 0.000 0.494 196 S N -1.177 114.580 115.700 0.095 0.000 2.654 196 S HA 0.482 4.952 4.470 -0.000 0.000 0.267 196 S C -0.456 174.151 174.600 0.011 0.000 1.151 196 S CA -0.966 57.259 58.200 0.041 0.000 0.873 196 S CB 1.171 64.379 63.200 0.013 0.000 1.181 196 S HN 0.028 nan 8.310 nan 0.000 0.489 197 K N 0.229 120.622 120.400 -0.012 0.000 2.354 197 K HA 0.366 4.686 4.320 -0.000 0.000 0.194 197 K C 0.289 176.854 176.600 -0.060 0.000 1.038 197 K CA -0.180 56.081 56.287 -0.044 0.000 1.052 197 K CB 0.115 32.601 32.500 -0.023 0.000 0.861 197 K HN 0.391 nan 8.250 nan 0.000 0.535 198 R N 1.848 122.323 120.500 -0.043 0.000 2.583 198 R HA -0.037 4.303 4.340 -0.000 0.000 0.274 198 R C -1.734 174.526 176.300 -0.067 0.000 0.998 198 R CA -0.613 55.460 56.100 -0.044 0.000 1.081 198 R CB -0.061 30.221 30.300 -0.029 0.000 0.940 198 R HN 0.043 nan 8.270 nan 0.000 0.413 199 P HA -0.169 nan 4.420 nan 0.000 0.234 199 P C -0.188 177.071 177.300 -0.069 0.000 1.162 199 P CA 1.331 64.385 63.100 -0.076 0.000 0.759 199 P CB -0.141 31.523 31.700 -0.059 0.000 0.813 200 N N -1.380 117.288 118.700 -0.053 0.000 2.332 200 N HA 0.167 4.907 4.740 -0.000 0.000 0.190 200 N C 0.801 176.298 175.510 -0.022 0.000 1.117 200 N CA -0.259 52.769 53.050 -0.037 0.000 0.883 200 N CB -0.226 38.246 38.487 -0.026 0.000 1.089 200 N HN -0.134 nan 8.380 nan 0.000 0.480 201 A N 1.423 124.228 122.820 -0.025 0.000 2.672 201 A HA 0.074 4.394 4.320 -0.000 0.000 0.232 201 A C 0.186 177.836 177.584 0.108 0.000 1.121 201 A CA 0.415 52.468 52.037 0.027 0.000 0.829 201 A CB -0.049 18.963 19.000 0.021 0.000 1.027 201 A HN 0.383 nan 8.150 nan 0.000 0.515 202 I N -0.067 120.592 120.570 0.150 0.000 2.693 202 I HA 0.320 4.490 4.170 -0.000 0.000 0.303 202 I C -0.624 175.587 176.117 0.156 0.000 1.025 202 I CA -0.817 60.563 61.300 0.133 0.000 1.086 202 I CB 1.752 39.728 38.000 -0.040 0.000 1.268 202 I HN 0.575 nan 8.210 nan 0.000 0.440 203 L N 5.926 127.202 121.223 0.088 0.000 2.276 203 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 203 L C -0.535 176.327 176.870 -0.013 0.000 1.061 203 L CA 0.203 54.949 54.840 -0.155 0.000 0.807 203 L CB 0.273 42.209 42.059 -0.205 0.000 1.177 203 L HN 0.467 nan 8.230 nan 0.000 0.429 204 K N 4.383 124.739 120.400 -0.074 0.000 2.328 204 K HA 0.508 4.828 4.320 -0.000 0.000 0.246 204 K C -1.499 175.092 176.600 -0.015 0.000 0.955 204 K CA -1.139 55.148 56.287 -0.000 0.000 0.817 204 K CB 2.501 35.010 32.500 0.014 0.000 1.208 204 K HN 0.372 nan 8.250 nan 0.000 0.432 205 L N 1.570 122.807 121.223 0.022 0.000 2.334 205 L HA 0.420 4.760 4.340 -0.000 0.000 0.277 205 L C -0.279 176.629 176.870 0.063 0.000 1.075 205 L CA 0.540 55.368 54.840 -0.020 0.000 0.804 205 L CB 1.342 43.370 42.059 -0.051 0.000 1.174 205 L HN 0.864 nan 8.230 nan 0.000 0.438 206 T N -0.014 114.569 114.554 0.048 0.000 2.831 206 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 206 T C -0.726 174.058 174.700 0.140 0.000 1.070 206 T CA -0.602 61.583 62.100 0.140 0.000 1.010 206 T CB 1.272 70.215 68.868 0.125 0.000 1.264 206 T HN 0.686 nan 8.240 nan 0.000 0.532 207 D N -0.349 120.167 120.400 0.194 0.000 4.248 207 D HA -0.145 4.495 4.640 -0.000 0.000 0.248 207 D C -0.823 175.419 176.300 -0.096 0.000 1.056 207 D CA 0.121 54.209 54.000 0.147 0.000 1.191 207 D CB -1.290 39.582 40.800 0.120 0.000 0.870 207 D HN 0.545 nan 8.370 nan 0.000 0.410 208 F N 0.915 120.852 119.950 -0.021 0.000 2.663 208 F HA 0.349 4.876 4.527 0.000 0.000 0.299 208 F C 2.243 178.050 175.800 0.012 0.000 1.143 208 F CA 0.320 58.255 58.000 -0.108 0.000 1.387 208 F CB 0.310 39.278 39.000 -0.053 0.000 1.019 208 F HN 0.404 nan 8.300 nan 0.000 0.523 209 G N -0.353 108.556 108.800 0.181 0.000 2.462 209 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.220 209 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.220 209 G C 1.324 176.311 174.900 0.145 0.000 1.121 209 G CA 0.761 45.979 45.100 0.196 0.000 0.758 209 G HN 0.459 nan 8.290 nan 0.000 0.559 210 F N 0.763 120.649 119.950 -0.106 0.000 2.682 210 F HA 0.528 5.055 4.527 -0.000 0.000 0.308 210 F C 1.691 177.427 175.800 -0.107 0.000 1.093 210 F CA -0.647 57.301 58.000 -0.086 0.000 1.244 210 F CB 0.465 39.423 39.000 -0.070 0.000 1.052 210 F HN 0.117 nan 8.300 nan 0.000 0.573 211 A N 2.251 125.074 122.820 0.004 0.000 2.587 211 A HA 0.192 4.512 4.320 -0.000 0.000 0.235 211 A C 0.208 177.841 177.584 0.082 0.000 1.044 211 A CA 0.538 52.572 52.037 -0.005 0.000 0.754 211 A CB -0.003 19.058 19.000 0.101 0.000 0.968 211 A HN 0.426 nan 8.150 nan 0.000 0.509 212 K N 2.230 122.677 120.400 0.078 0.000 2.550 212 K HA 0.368 4.688 4.320 -0.000 0.000 0.252 212 K C -0.524 176.111 176.600 0.057 0.000 0.943 212 K CA -0.448 55.876 56.287 0.061 0.000 0.806 212 K CB 1.352 33.881 32.500 0.048 0.000 1.289 212 K HN 0.803 nan 8.250 nan 0.000 0.435 213 E N 0.959 121.187 120.200 0.047 0.000 2.409 213 E HA 0.043 4.393 4.350 -0.000 0.000 0.257 213 E C 0.225 176.835 176.600 0.017 0.000 1.150 213 E CA 0.501 56.922 56.400 0.036 0.000 0.942 213 E CB 0.839 30.557 29.700 0.030 0.000 0.979 213 E HN 0.742 nan 8.360 nan 0.000 0.447 214 T N -1.184 113.373 114.554 0.005 0.000 2.954 214 T HA 0.057 4.407 4.350 -0.000 0.000 0.252 214 T C 1.137 175.828 174.700 -0.015 0.000 0.983 214 T CA 0.142 62.235 62.100 -0.013 0.000 0.941 214 T CB 0.169 69.018 68.868 -0.032 0.000 1.141 214 T HN 0.393 nan 8.240 nan 0.000 0.500 228 Y N -1.240 118.832 120.300 -0.380 0.000 2.610 228 Y HA 0.396 4.946 4.550 -0.000 0.000 0.254 228 Y C 0.409 176.224 175.900 -0.142 0.000 1.110 228 Y CA -0.330 57.678 58.100 -0.153 0.000 1.238 228 Y CB -0.346 38.137 38.460 0.038 0.000 1.322 228 Y HN 0.388 nan 8.280 nan 0.000 0.547 229 Y N -1.921 118.331 120.300 -0.079 0.000 2.626 229 Y HA 0.552 5.102 4.550 -0.000 0.000 0.248 229 Y C -0.338 175.541 175.900 -0.035 0.000 1.147 229 Y CA -1.443 56.645 58.100 -0.020 0.000 1.219 229 Y CB -0.370 38.009 38.460 -0.135 0.000 1.279 229 Y HN -0.096 nan 8.280 nan 0.000 0.541 230 V N 3.141 122.678 119.914 -0.628 0.000 2.405 230 V HA 0.651 4.771 4.120 -0.000 0.000 0.264 230 V C 0.787 176.804 176.094 -0.129 0.000 1.048 230 V CA -0.576 61.514 62.300 -0.350 0.000 0.966 230 V CB -0.331 31.262 31.823 -0.384 0.000 1.015 230 V HN 0.555 nan 8.190 nan 0.000 0.477 231 A N 9.517 132.310 122.820 -0.045 0.000 2.615 231 A HA 0.184 4.504 4.320 -0.000 0.000 0.230 231 A C -0.653 176.920 177.584 -0.019 0.000 1.062 231 A CA 0.146 52.177 52.037 -0.010 0.000 0.758 231 A CB -0.302 18.704 19.000 0.010 0.000 0.995 231 A HN 0.817 nan 8.150 nan 0.000 0.511 232 P HA -0.173 nan 4.420 nan 0.000 0.219 232 P C 0.643 177.940 177.300 -0.004 0.000 1.150 232 P CA 1.637 64.735 63.100 -0.004 0.000 0.814 232 P CB -0.069 31.637 31.700 0.010 0.000 0.787 233 E N -0.306 119.895 120.200 0.002 0.000 2.333 233 E HA -0.053 4.297 4.350 -0.000 0.000 0.198 233 E C 1.780 178.376 176.600 -0.005 0.000 1.007 233 E CA 0.466 56.868 56.400 0.004 0.000 0.845 233 E CB -0.650 29.057 29.700 0.012 0.000 0.766 233 E HN 0.116 nan 8.360 nan 0.000 0.507 234 V N 0.825 120.731 119.914 -0.013 0.000 3.644 234 V HA 0.033 4.153 4.120 -0.000 0.000 0.267 234 V C 1.516 177.595 176.094 -0.024 0.000 1.277 234 V CA 0.318 62.607 62.300 -0.018 0.000 1.096 234 V CB 0.009 31.818 31.823 -0.022 0.000 0.828 234 V HN 0.292 nan 8.190 nan 0.000 0.446 235 L N 0.992 122.199 121.223 -0.026 0.000 2.622 235 L HA 0.317 4.657 4.340 -0.000 0.000 0.233 235 L C 0.954 177.814 176.870 -0.017 0.000 1.156 235 L CA 0.918 55.743 54.840 -0.024 0.000 0.866 235 L CB -0.657 41.388 42.059 -0.023 0.000 0.980 235 L HN 0.461 nan 8.230 nan 0.000 0.448 236 G N -0.740 108.050 108.800 -0.016 0.000 2.634 236 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.568 236 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.568 236 G C -2.220 172.670 174.900 -0.017 0.000 1.495 236 G CA -0.602 44.489 45.100 -0.016 0.000 0.903 236 G HN -0.171 nan 8.290 nan 0.000 0.646 237 P HA -0.144 nan 4.420 nan 0.000 0.209 237 P C 0.547 177.830 177.300 -0.029 0.000 1.167 237 P CA 1.854 64.938 63.100 -0.027 0.000 0.941 237 P CB -0.042 31.634 31.700 -0.041 0.000 0.787 238 E N -1.184 118.992 120.200 -0.040 0.000 7.553 238 E HA -0.104 4.246 4.350 -0.000 0.000 0.436 238 E C -0.762 175.808 176.600 -0.051 0.000 0.418 238 E CA -0.108 56.269 56.400 -0.039 0.000 0.779 238 E CB 0.013 29.700 29.700 -0.022 0.000 0.959 238 E HN 0.086 nan 8.360 nan 0.000 0.263 239 K N 4.015 124.376 120.400 -0.064 0.000 2.107 239 K HA 0.113 4.433 4.320 -0.000 0.000 0.251 239 K C 0.568 177.182 176.600 0.025 0.000 1.012 239 K CA -0.210 56.012 56.287 -0.108 0.000 0.920 239 K CB 0.102 32.545 32.500 -0.095 0.000 1.033 239 K HN 0.540 nan 8.250 nan 0.000 0.478 240 Y N 0.965 121.245 120.300 -0.033 0.000 2.618 240 Y HA -0.136 4.414 4.550 -0.000 0.000 0.351 240 Y C 1.004 176.882 175.900 -0.037 0.000 1.221 240 Y CA -0.454 57.626 58.100 -0.034 0.000 1.248 240 Y CB -0.228 38.212 38.460 -0.033 0.000 1.119 240 Y HN 0.474 nan 8.280 nan 0.000 0.483 241 D N 0.381 120.836 120.400 0.092 0.000 2.137 241 D HA -0.104 4.536 4.640 -0.000 0.000 0.202 241 D C 1.751 178.059 176.300 0.014 0.000 0.970 241 D CA 0.917 54.943 54.000 0.045 0.000 0.837 241 D CB 0.136 40.944 40.800 0.013 0.000 0.981 241 D HN 0.398 nan 8.370 nan 0.000 0.475 242 K N 1.018 121.375 120.400 -0.072 0.000 2.025 242 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 242 K C 2.293 178.889 176.600 -0.007 0.000 1.049 242 K CA 1.282 57.443 56.287 -0.210 0.000 0.933 242 K CB -0.180 31.998 32.500 -0.538 0.000 0.714 242 K HN 0.056 nan 8.250 nan 0.000 0.438 243 S N 1.208 116.922 115.700 0.023 0.000 2.420 243 S HA -0.271 4.199 4.470 -0.000 0.000 0.237 243 S C 2.301 176.962 174.600 0.101 0.000 1.023 243 S CA 1.438 59.673 58.200 0.059 0.000 0.991 243 S CB -1.063 62.139 63.200 0.002 0.000 0.792 243 S HN 0.439 nan 8.310 nan 0.000 0.488 244 C N 2.154 121.503 119.300 0.083 0.000 2.398 244 C HA -0.152 4.308 4.460 -0.000 0.000 0.276 244 C C 2.425 177.506 174.990 0.152 0.000 1.222 244 C CA 1.589 60.663 59.018 0.093 0.000 1.746 244 C CB -1.613 26.165 27.740 0.063 0.000 2.039 244 C HN 0.626 nan 8.230 nan 0.000 0.470 245 D N 0.305 120.796 120.400 0.151 0.000 2.092 245 D HA -0.134 4.506 4.640 -0.000 0.000 0.193 245 D C 2.188 178.535 176.300 0.078 0.000 0.994 245 D CA 1.364 55.440 54.000 0.127 0.000 0.828 245 D CB -0.534 40.388 40.800 0.204 0.000 0.963 245 D HN 0.388 nan 8.370 nan 0.000 0.450 246 M N -0.280 119.383 119.600 0.105 0.000 2.260 246 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 246 M C 2.066 178.394 176.300 0.045 0.000 1.066 246 M CA 0.827 56.141 55.300 0.024 0.000 1.082 246 M CB -1.159 31.480 32.600 0.065 0.000 1.388 246 M HN 0.369 nan 8.290 nan 0.000 0.419 247 W N 1.115 122.391 121.300 -0.041 0.000 2.407 247 W HA -0.121 4.539 4.660 -0.000 0.000 0.305 247 W C 2.018 178.507 176.519 -0.051 0.000 1.196 247 W CA 1.620 58.942 57.345 -0.037 0.000 1.311 247 W CB -0.576 28.870 29.460 -0.023 0.000 1.135 247 W HN 0.207 nan 8.180 nan 0.000 0.514 248 S N 1.828 117.605 115.700 0.128 0.000 2.365 248 S HA -0.269 4.201 4.470 -0.000 0.000 0.225 248 S C 1.792 176.320 174.600 -0.119 0.000 1.039 248 S CA 1.880 60.087 58.200 0.012 0.000 1.033 248 S CB -0.939 62.267 63.200 0.009 0.000 0.887 248 S HN 0.219 nan 8.310 nan 0.000 0.447 249 L N 1.608 122.746 121.223 -0.142 0.000 2.012 249 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 249 L C 2.483 179.247 176.870 -0.175 0.000 1.073 249 L CA 1.878 56.596 54.840 -0.202 0.000 0.748 249 L CB -1.267 40.569 42.059 -0.372 0.000 0.891 249 L HN 0.383 nan 8.230 nan 0.000 0.431 250 G N -1.652 107.009 108.800 -0.232 0.000 2.442 250 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 250 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 250 G C 1.512 176.235 174.900 -0.294 0.000 1.141 250 G CA 1.072 46.018 45.100 -0.256 0.000 0.763 250 G HN 0.326 nan 8.290 nan 0.000 0.554 251 V N 0.936 120.621 119.914 -0.381 0.000 2.379 251 V HA -0.058 4.062 4.120 -0.000 0.000 0.245 251 V C 2.731 178.788 176.094 -0.061 0.000 1.044 251 V CA 1.102 63.210 62.300 -0.320 0.000 1.036 251 V CB -0.340 31.310 31.823 -0.288 0.000 0.664 251 V HN 0.367 nan 8.190 nan 0.000 0.453 252 I N -0.308 120.265 120.570 0.005 0.000 2.163 252 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 252 I C 2.566 178.815 176.117 0.220 0.000 1.085 252 I CA 2.294 63.695 61.300 0.169 0.000 1.347 252 I CB -0.304 37.772 38.000 0.126 0.000 1.044 252 I HN 0.328 nan 8.210 nan 0.000 0.408 253 M N -0.297 119.390 119.600 0.145 0.000 2.144 253 M HA -0.312 4.168 4.480 -0.000 0.000 0.260 253 M C 2.406 178.831 176.300 0.209 0.000 1.067 253 M CA 2.027 57.439 55.300 0.188 0.000 1.095 253 M CB -0.286 32.406 32.600 0.154 0.000 1.365 253 M HN 0.258 nan 8.290 nan 0.000 0.406 254 Y N 0.716 121.036 120.300 0.033 0.000 2.184 254 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 254 Y C 1.817 177.752 175.900 0.058 0.000 1.129 254 Y CA 2.009 60.164 58.100 0.091 0.000 1.144 254 Y CB -0.234 38.156 38.460 -0.118 0.000 0.995 254 Y HN 0.192 nan 8.280 nan 0.000 0.513 255 I N -0.199 120.523 120.570 0.253 0.000 2.226 255 I HA -0.331 3.839 4.170 -0.000 0.000 0.245 255 I C 2.460 178.611 176.117 0.057 0.000 1.100 255 I CA 1.157 62.484 61.300 0.045 0.000 1.374 255 I CB -0.507 37.440 38.000 -0.088 0.000 1.057 255 I HN 0.291 nan 8.210 nan 0.000 0.413 256 L N 0.351 121.751 121.223 0.295 0.000 2.089 256 L HA -0.264 4.076 4.340 -0.000 0.000 0.213 256 L C 2.381 179.184 176.870 -0.111 0.000 1.079 256 L CA 1.649 56.583 54.840 0.157 0.000 0.758 256 L CB -0.275 41.911 42.059 0.213 0.000 0.891 256 L HN 0.349 nan 8.230 nan 0.000 0.433 257 L N -1.249 119.874 121.223 -0.166 0.000 2.492 257 L HA -0.110 4.230 4.340 -0.000 0.000 0.223 257 L C 1.782 178.207 176.870 -0.741 0.000 1.132 257 L CA 0.520 55.119 54.840 -0.402 0.000 0.850 257 L CB 0.008 41.759 42.059 -0.513 0.000 0.966 257 L HN 0.588 nan 8.230 nan 0.000 0.454 258 C N -4.489 114.384 119.300 -0.711 0.000 4.150 258 C HA 0.530 4.990 4.460 -0.000 0.000 0.330 258 C C 1.463 176.070 174.990 -0.637 0.000 1.905 258 C CA -0.073 58.440 59.018 -0.843 0.000 1.724 258 C CB 0.144 27.082 27.740 -1.336 0.000 3.096 258 C HN 0.566 nan 8.230 nan 0.000 0.601 259 G N 0.953 109.462 108.800 -0.484 0.000 2.179 259 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.260 259 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.260 259 G C -0.297 174.401 174.900 -0.336 0.000 0.977 259 G CA 1.183 46.067 45.100 -0.361 0.000 0.641 259 G HN 1.730 nan 8.290 nan 0.000 0.533 260 Y N -1.770 118.393 120.300 -0.228 0.000 2.588 260 Y HA 0.813 5.363 4.550 -0.000 0.000 0.343 260 Y C -2.770 173.123 175.900 -0.011 0.000 1.065 260 Y CA -3.058 54.911 58.100 -0.218 0.000 1.038 260 Y CB 0.757 39.122 38.460 -0.159 0.000 1.297 260 Y HN 0.061 nan 8.280 nan 0.000 0.467 261 P HA 0.187 nan 4.420 nan 0.000 0.274 261 P C -2.288 174.878 177.300 -0.224 0.000 1.231 261 P CA -1.820 61.292 63.100 0.019 0.000 0.790 261 P CB 1.371 33.118 31.700 0.078 0.000 0.951 262 P HA 0.046 nan 4.420 nan 0.000 0.227 262 P C -0.213 176.537 177.300 -0.917 0.000 1.161 262 P CA 0.892 63.128 63.100 -1.440 0.000 0.788 262 P CB 0.225 30.443 31.700 -2.470 0.000 0.822 263 F N -0.545 119.248 119.950 -0.260 0.000 2.402 263 F HA 0.382 4.909 4.527 -0.000 0.000 0.355 263 F C 0.910 176.752 175.800 0.070 0.000 1.123 263 F CA -1.135 56.835 58.000 -0.051 0.000 1.021 263 F CB 1.180 40.185 39.000 0.009 0.000 1.160 263 F HN -0.183 nan 8.300 nan 0.000 0.451 264 Y N 0.783 121.215 120.300 0.219 0.000 2.534 264 Y HA 0.550 5.100 4.550 -0.000 0.000 0.338 264 Y C 0.680 176.647 175.900 0.113 0.000 1.279 264 Y CA -0.645 57.536 58.100 0.136 0.000 1.436 264 Y CB 1.791 40.305 38.460 0.090 0.000 1.573 264 Y HN 0.522 nan 8.280 nan 0.000 0.567 274 G N 0.499 109.303 108.800 0.006 0.000 2.650 274 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 274 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 274 G C 1.337 176.248 174.900 0.018 0.000 1.136 274 G CA 0.898 46.003 45.100 0.009 0.000 0.789 274 G HN 0.350 nan 8.290 nan 0.000 0.536 275 M N -0.007 119.610 119.600 0.028 0.000 2.156 275 M HA 0.159 4.639 4.480 -0.000 0.000 0.264 275 M C 2.446 178.730 176.300 -0.026 0.000 1.067 275 M CA 1.501 56.828 55.300 0.044 0.000 1.131 275 M CB -0.112 32.533 32.600 0.075 0.000 1.368 275 M HN 0.118 nan 8.290 nan 0.000 0.416 276 K N -0.365 120.012 120.400 -0.039 0.000 2.044 276 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 276 K C 1.627 178.163 176.600 -0.108 0.000 1.049 276 K CA 2.457 58.695 56.287 -0.082 0.000 0.927 276 K CB -0.239 32.225 32.500 -0.059 0.000 0.713 276 K HN 0.460 nan 8.250 nan 0.000 0.443 277 T N 0.470 114.984 114.554 -0.066 0.000 2.746 277 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 277 T C 1.695 176.351 174.700 -0.072 0.000 1.039 277 T CA 1.308 63.372 62.100 -0.060 0.000 1.142 277 T CB -0.199 68.652 68.868 -0.027 0.000 0.866 277 T HN 0.296 nan 8.240 nan 0.000 0.444 278 R N 0.281 120.747 120.500 -0.055 0.000 2.189 278 R HA 0.159 4.499 4.340 -0.000 0.000 0.223 278 R C 2.170 178.324 176.300 -0.243 0.000 1.092 278 R CA 0.759 56.845 56.100 -0.024 0.000 0.989 278 R CB -0.377 29.989 30.300 0.110 0.000 0.876 278 R HN 0.427 nan 8.270 nan 0.000 0.457 279 I N 0.254 120.527 120.570 -0.494 0.000 2.584 279 I HA -0.132 4.038 4.170 -0.000 0.000 0.255 279 I C 2.136 177.992 176.117 -0.434 0.000 1.145 279 I CA 0.776 61.539 61.300 -0.896 0.000 1.462 279 I CB -0.019 37.572 38.000 -0.682 0.000 1.102 279 I HN 0.051 nan 8.210 nan 0.000 0.433 280 R N 0.473 120.815 120.500 -0.263 0.000 2.075 280 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 280 R C 2.022 178.260 176.300 -0.104 0.000 1.126 280 R CA 1.205 57.199 56.100 -0.177 0.000 0.963 280 R CB -0.258 29.968 30.300 -0.123 0.000 0.858 280 R HN 0.310 nan 8.270 nan 0.000 0.435 281 M N -0.607 118.954 119.600 -0.064 0.000 2.510 281 M HA 0.166 4.646 4.480 -0.000 0.000 0.256 281 M C 0.704 177.044 176.300 0.068 0.000 1.132 281 M CA 0.742 56.040 55.300 -0.003 0.000 1.105 281 M CB 0.678 33.276 32.600 -0.002 0.000 1.375 281 M HN 0.495 nan 8.290 nan 0.000 0.477 282 G N 3.129 112.017 108.800 0.147 0.000 2.204 282 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 282 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 282 G C -0.252 174.843 174.900 0.325 0.000 1.062 282 G CA -0.097 45.235 45.100 0.386 0.000 0.798 282 G HN 0.651 nan 8.290 nan 0.000 0.496 283 Q N -0.504 119.489 119.800 0.322 0.000 2.368 283 Q HA 0.718 5.058 4.340 -0.000 0.000 0.256 283 Q C -0.291 175.865 176.000 0.261 0.000 0.980 283 Q CA -1.000 54.885 55.803 0.135 0.000 0.887 283 Q CB 1.075 29.852 28.738 0.065 0.000 1.221 283 Q HN 1.035 nan 8.270 nan 0.000 0.458 284 Y N -0.961 119.293 120.300 -0.078 0.000 2.638 284 Y HA 0.665 5.215 4.550 0.000 0.000 0.335 284 Y C -1.165 174.526 175.900 -0.348 0.000 1.155 284 Y CA -1.255 56.679 58.100 -0.276 0.000 1.046 284 Y CB 1.499 39.570 38.460 -0.649 0.000 1.303 284 Y HN 0.540 nan 8.280 nan 0.000 0.460 285 E N 0.546 120.608 120.200 -0.231 0.000 2.404 285 E HA 0.531 4.881 4.350 -0.000 0.000 0.264 285 E C -1.854 174.446 176.600 -0.500 0.000 0.946 285 E CA -1.178 55.013 56.400 -0.349 0.000 0.806 285 E CB 2.321 31.945 29.700 -0.128 0.000 1.334 285 E HN 0.572 nan 8.360 nan 0.000 0.429 286 F N 1.900 121.675 119.950 -0.292 0.000 2.366 286 F HA 0.263 4.790 4.527 -0.000 0.000 0.328 286 F C -2.001 173.719 175.800 -0.134 0.000 1.180 286 F CA -2.041 55.558 58.000 -0.668 0.000 1.232 286 F CB 0.769 39.350 39.000 -0.698 0.000 1.513 286 F HN -0.009 nan 8.300 nan 0.000 0.540 287 P HA -0.077 nan 4.420 nan 0.000 0.261 287 P C -0.487 177.040 177.300 0.379 0.000 1.183 287 P CA 0.197 63.476 63.100 0.299 0.000 0.761 287 P CB 0.565 32.460 31.700 0.324 0.000 0.785 288 N N 5.007 123.848 118.700 0.235 0.000 2.508 288 N HA 0.107 4.847 4.740 -0.000 0.000 0.264 288 N C -0.793 174.817 175.510 0.167 0.000 1.216 288 N CA -1.498 51.657 53.050 0.175 0.000 0.943 288 N CB -0.312 38.247 38.487 0.120 0.000 1.113 288 N HN 0.376 nan 8.380 nan 0.000 0.447 289 P HA 0.008 nan 4.420 nan 0.000 0.216 289 P C 0.474 177.755 177.300 -0.033 0.000 1.156 289 P CA 0.928 64.100 63.100 0.120 0.000 0.855 289 P CB 0.446 32.282 31.700 0.228 0.000 0.786 290 E N 0.169 120.301 120.200 -0.113 0.000 2.095 290 E HA -0.217 4.133 4.350 -0.000 0.000 0.212 290 E C 1.733 177.994 176.600 -0.564 0.000 1.044 290 E CA 1.983 58.014 56.400 -0.615 0.000 0.857 290 E CB -1.177 28.318 29.700 -0.342 0.000 0.764 290 E HN 0.391 nan 8.360 nan 0.000 0.462 291 W N 0.757 121.959 121.300 -0.163 0.000 2.937 291 W HA 0.016 4.676 4.660 -0.000 0.000 0.245 291 W C 2.330 178.773 176.519 -0.126 0.000 1.306 291 W CA 0.879 58.135 57.345 -0.149 0.000 1.470 291 W CB -0.262 29.179 29.460 -0.033 0.000 1.132 291 W HN 0.101 nan 8.180 nan 0.000 0.675 292 S N -0.038 115.688 115.700 0.044 0.000 2.383 292 S HA -0.213 4.257 4.470 -0.000 0.000 0.229 292 S C 1.273 175.867 174.600 -0.009 0.000 1.030 292 S CA 1.358 59.577 58.200 0.031 0.000 1.002 292 S CB -0.278 62.938 63.200 0.027 0.000 0.829 292 S HN 0.217 nan 8.310 nan 0.000 0.467 293 E N 0.914 121.075 120.200 -0.065 0.000 2.451 293 E HA 0.347 4.697 4.350 -0.000 0.000 0.194 293 E C -0.637 175.921 176.600 -0.069 0.000 1.027 293 E CA -0.069 56.296 56.400 -0.058 0.000 0.914 293 E CB 0.686 30.348 29.700 -0.062 0.000 1.054 293 E HN 0.355 nan 8.360 nan 0.000 0.461 294 V N 1.344 121.214 119.914 -0.074 0.000 2.398 294 V HA 0.151 4.271 4.120 -0.000 0.000 0.286 294 V C 0.495 176.549 176.094 -0.068 0.000 1.026 294 V CA -0.780 61.465 62.300 -0.091 0.000 0.868 294 V CB 1.787 33.535 31.823 -0.124 0.000 0.982 294 V HN 0.071 nan 8.190 nan 0.000 0.443 295 S N 2.625 118.287 115.700 -0.063 0.000 2.558 295 S HA -0.026 4.444 4.470 -0.000 0.000 0.293 295 S C 1.289 175.825 174.600 -0.107 0.000 1.292 295 S CA 0.106 58.272 58.200 -0.056 0.000 1.063 295 S CB 0.680 63.868 63.200 -0.020 0.000 0.831 295 S HN 0.908 nan 8.310 nan 0.000 0.499 296 E N 3.688 123.839 120.200 -0.081 0.000 2.160 296 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 296 E C 1.772 178.305 176.600 -0.112 0.000 0.991 296 E CA 2.263 58.602 56.400 -0.103 0.000 0.810 296 E CB -0.354 29.313 29.700 -0.055 0.000 0.742 296 E HN 0.905 nan 8.360 nan 0.000 0.466 297 E N -0.323 119.832 120.200 -0.075 0.000 2.070 297 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 297 E C 1.981 178.507 176.600 -0.123 0.000 1.004 297 E CA 1.927 58.301 56.400 -0.043 0.000 0.805 297 E CB -0.258 29.453 29.700 0.018 0.000 0.744 297 E HN 0.191 nan 8.360 nan 0.000 0.451 298 V N 1.348 121.091 119.914 -0.285 0.000 2.255 298 V HA -0.304 3.816 4.120 -0.000 0.000 0.247 298 V C 2.407 178.264 176.094 -0.395 0.000 1.051 298 V CA 2.501 64.477 62.300 -0.540 0.000 1.018 298 V CB -0.557 30.886 31.823 -0.633 0.000 0.641 298 V HN 0.318 nan 8.190 nan 0.000 0.445 299 K N -0.972 119.192 120.400 -0.394 0.000 2.103 299 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 299 K C 2.128 178.634 176.600 -0.156 0.000 1.048 299 K CA 1.686 57.637 56.287 -0.561 0.000 0.930 299 K CB -0.347 31.566 32.500 -0.978 0.000 0.716 299 K HN 0.243 nan 8.250 nan 0.000 0.444 300 M N 1.131 120.669 119.600 -0.103 0.000 2.149 300 M HA -0.121 4.359 4.480 -0.000 0.000 0.261 300 M C 1.890 178.219 176.300 0.048 0.000 1.064 300 M CA 1.238 56.545 55.300 0.010 0.000 1.102 300 M CB -0.434 32.176 32.600 0.018 0.000 1.369 300 M HN 0.126 nan 8.290 nan 0.000 0.408 301 L N 0.034 121.253 121.223 -0.006 0.000 1.988 301 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 301 L C 2.151 179.032 176.870 0.018 0.000 1.071 301 L CA 1.795 56.636 54.840 0.002 0.000 0.744 301 L CB -0.970 40.931 42.059 -0.263 0.000 0.893 301 L HN 0.337 nan 8.230 nan 0.000 0.433 302 I N -0.486 120.069 120.570 -0.025 0.000 2.236 302 I HA -0.366 3.804 4.170 -0.000 0.000 0.249 302 I C 2.637 178.788 176.117 0.057 0.000 1.102 302 I CA 1.422 62.739 61.300 0.029 0.000 1.365 302 I CB -0.672 37.412 38.000 0.140 0.000 1.051 302 I HN 0.382 nan 8.210 nan 0.000 0.420 303 R N 0.690 121.281 120.500 0.152 0.000 2.115 303 R HA -0.126 4.214 4.340 -0.000 0.000 0.230 303 R C 1.667 178.047 176.300 0.134 0.000 1.111 303 R CA 1.388 57.605 56.100 0.195 0.000 0.976 303 R CB -0.231 30.195 30.300 0.211 0.000 0.870 303 R HN 0.413 nan 8.270 nan 0.000 0.445 304 N N -0.126 118.641 118.700 0.111 0.000 2.467 304 N HA 0.034 4.774 4.740 -0.000 0.000 0.184 304 N C 1.282 176.854 175.510 0.104 0.000 1.106 304 N CA 0.322 53.439 53.050 0.111 0.000 0.892 304 N CB 0.305 38.864 38.487 0.121 0.000 0.969 304 N HN 0.128 nan 8.380 nan 0.000 0.454 305 L N -0.420 120.842 121.223 0.064 0.000 2.168 305 L HA 0.126 4.466 4.340 -0.000 0.000 0.203 305 L C 0.990 177.845 176.870 -0.024 0.000 1.078 305 L CA 0.647 55.497 54.840 0.017 0.000 0.780 305 L CB -0.020 42.011 42.059 -0.046 0.000 0.939 305 L HN 0.169 nan 8.230 nan 0.000 0.451 306 L N 0.215 121.361 121.223 -0.129 0.000 2.672 306 L HA 0.075 4.415 4.340 -0.000 0.000 0.236 306 L C 0.394 177.437 176.870 0.287 0.000 1.186 306 L CA -0.117 54.568 54.840 -0.259 0.000 0.977 306 L CB -0.456 41.208 42.059 -0.658 0.000 1.203 306 L HN 0.072 nan 8.230 nan 0.000 0.448 307 K N 0.904 121.471 120.400 0.279 0.000 2.451 307 K HA 0.015 4.335 4.320 -0.000 0.000 0.280 307 K C 1.408 178.200 176.600 0.320 0.000 1.020 307 K CA 0.209 56.654 56.287 0.263 0.000 1.008 307 K CB 1.305 33.901 32.500 0.160 0.000 0.917 307 K HN 0.185 nan 8.250 nan 0.000 0.478 308 T N -1.026 113.666 114.554 0.230 0.000 2.951 308 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 308 T C 0.761 175.451 174.700 -0.018 0.000 1.073 308 T CA 0.430 62.588 62.100 0.096 0.000 1.134 308 T CB 0.056 68.954 68.868 0.049 0.000 0.884 308 T HN 0.432 nan 8.240 nan 0.000 0.479 309 E N 3.042 123.242 120.200 0.001 0.000 2.129 309 E HA 0.245 4.595 4.350 -0.000 0.000 0.283 309 E C -1.869 174.670 176.600 -0.101 0.000 1.080 309 E CA -3.071 53.291 56.400 -0.064 0.000 0.867 309 E CB 1.120 30.795 29.700 -0.041 0.000 1.056 309 E HN 0.025 nan 8.360 nan 0.000 0.404 310 P HA -0.217 nan 4.420 nan 0.000 0.217 310 P C 1.144 178.314 177.300 -0.216 0.000 1.151 310 P CA 1.840 64.788 63.100 -0.254 0.000 0.849 310 P CB 0.088 31.473 31.700 -0.524 0.000 0.787 311 T N -2.780 111.620 114.554 -0.256 0.000 3.055 311 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 311 T C 1.889 176.560 174.700 -0.047 0.000 1.111 311 T CA 0.765 62.778 62.100 -0.145 0.000 1.118 311 T CB -0.595 68.193 68.868 -0.133 0.000 0.909 311 T HN 0.078 nan 8.240 nan 0.000 0.501 312 Q N -0.051 119.729 119.800 -0.035 0.000 2.311 312 Q HA 0.151 4.492 4.340 -0.000 0.000 0.203 312 Q C 1.108 177.130 176.000 0.037 0.000 0.954 312 Q CA 0.097 55.906 55.803 0.010 0.000 0.885 312 Q CB 0.162 28.911 28.738 0.019 0.000 0.963 312 Q HN 0.450 nan 8.270 nan 0.000 0.471 313 R N 0.954 121.476 120.500 0.037 0.000 2.590 313 R HA 0.068 4.408 4.340 -0.000 0.000 0.274 313 R C 0.130 176.478 176.300 0.080 0.000 1.061 313 R CA -0.149 55.997 56.100 0.076 0.000 1.081 313 R CB 0.479 30.833 30.300 0.089 0.000 0.984 313 R HN 0.165 nan 8.270 nan 0.000 0.448 314 M N 2.452 122.115 119.600 0.105 0.000 2.252 314 M HA -0.038 4.442 4.480 -0.000 0.000 0.321 314 M C 0.035 176.410 176.300 0.125 0.000 1.070 314 M CA 0.851 56.226 55.300 0.125 0.000 1.143 314 M CB 0.643 33.346 32.600 0.173 0.000 1.498 314 M HN 0.756 nan 8.290 nan 0.000 0.445 315 T N 1.556 116.192 114.554 0.136 0.000 2.929 315 T HA 0.266 4.616 4.350 -0.000 0.000 0.284 315 T C 0.828 175.634 174.700 0.177 0.000 1.014 315 T CA -0.964 61.218 62.100 0.138 0.000 1.051 315 T CB 1.109 70.046 68.868 0.116 0.000 1.028 315 T HN 0.704 nan 8.240 nan 0.000 0.485 316 I N 2.375 123.058 120.570 0.187 0.000 2.315 316 I HA -0.115 4.055 4.170 -0.000 0.000 0.251 316 I C 2.256 178.498 176.117 0.209 0.000 1.125 316 I CA 1.925 63.327 61.300 0.169 0.000 1.392 316 I CB -0.687 37.389 38.000 0.126 0.000 1.065 316 I HN 0.917 nan 8.210 nan 0.000 0.424 317 T N 0.269 114.927 114.554 0.174 0.000 2.812 317 T HA -0.118 4.232 4.350 -0.000 0.000 0.264 317 T C 1.662 176.457 174.700 0.157 0.000 1.042 317 T CA 1.526 63.715 62.100 0.149 0.000 1.140 317 T CB -0.207 68.726 68.868 0.109 0.000 0.870 317 T HN 0.497 nan 8.240 nan 0.000 0.445 318 E N 0.385 120.683 120.200 0.163 0.000 2.153 318 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 318 E C 1.807 178.536 176.600 0.214 0.000 0.988 318 E CA 0.853 57.346 56.400 0.155 0.000 0.811 318 E CB -0.271 29.514 29.700 0.143 0.000 0.746 318 E HN 0.515 nan 8.360 nan 0.000 0.466 319 F N 1.080 121.098 119.950 0.114 0.000 2.113 319 F HA -0.152 4.375 4.527 -0.000 0.000 0.297 319 F C 2.131 178.005 175.800 0.122 0.000 1.103 319 F CA 1.077 59.152 58.000 0.125 0.000 1.248 319 F CB 0.100 39.149 39.000 0.081 0.000 0.999 319 F HN -0.078 nan 8.300 nan 0.000 0.475 320 M N 0.214 119.957 119.600 0.238 0.000 2.557 320 M HA -0.114 4.366 4.480 -0.000 0.000 0.259 320 M C 1.169 177.482 176.300 0.021 0.000 1.086 320 M CA 0.971 56.329 55.300 0.097 0.000 1.096 320 M CB -1.236 31.452 32.600 0.146 0.000 1.424 320 M HN 0.250 nan 8.290 nan 0.000 0.488 321 N N -1.059 117.673 118.700 0.053 0.000 2.282 321 N HA -0.042 4.698 4.740 -0.000 0.000 0.185 321 N C 0.433 175.973 175.510 0.050 0.000 1.099 321 N CA 0.082 53.156 53.050 0.040 0.000 0.878 321 N CB 0.184 38.697 38.487 0.043 0.000 0.993 321 N HN 0.334 nan 8.380 nan 0.000 0.481 322 H N 2.624 121.657 119.070 -0.063 0.000 2.972 322 H HA 0.019 4.575 4.556 -0.000 0.000 0.343 322 H C -1.572 173.730 175.328 -0.043 0.000 1.054 322 H CA -0.732 55.284 56.048 -0.054 0.000 1.412 322 H CB 1.388 31.091 29.762 -0.098 0.000 1.385 322 H HN -0.020 nan 8.280 nan 0.000 0.600 323 P HA -0.127 nan 4.420 nan 0.000 0.216 323 P C 1.442 178.896 177.300 0.258 0.000 1.153 323 P CA 1.117 64.341 63.100 0.206 0.000 0.848 323 P CB -0.195 31.572 31.700 0.111 0.000 0.787 324 W N 0.170 121.586 121.300 0.193 0.000 2.341 324 W HA -0.186 4.474 4.660 0.000 0.000 0.283 324 W C 1.585 178.007 176.519 -0.162 0.000 1.215 324 W CA 1.419 58.721 57.345 -0.071 0.000 1.211 324 W CB -0.398 28.907 29.460 -0.259 0.000 1.131 324 W HN -0.158 nan 8.180 nan 0.000 0.552 325 I N -1.047 119.495 120.570 -0.047 0.000 2.628 325 I HA -0.199 3.971 4.170 -0.000 0.000 0.255 325 I C 2.318 178.330 176.117 -0.175 0.000 1.119 325 I CA 0.885 62.045 61.300 -0.234 0.000 1.448 325 I CB -1.374 36.404 38.000 -0.369 0.000 1.133 325 I HN -0.008 nan 8.210 nan 0.000 0.438 326 M N 0.725 120.276 119.600 -0.081 0.000 2.315 326 M HA -0.179 4.301 4.480 -0.000 0.000 0.264 326 M C 0.447 176.702 176.300 -0.075 0.000 1.075 326 M CA 1.677 56.943 55.300 -0.058 0.000 1.093 326 M CB -0.888 31.704 32.600 -0.014 0.000 1.251 326 M HN 0.152 nan 8.290 nan 0.000 0.449 327 Q N 0.427 120.190 119.800 -0.062 0.000 2.490 327 Q HA 0.109 4.449 4.340 -0.000 0.000 0.226 327 Q C 0.859 176.783 176.000 -0.127 0.000 1.132 327 Q CA -0.127 55.630 55.803 -0.077 0.000 0.928 327 Q CB 0.411 29.121 28.738 -0.047 0.000 1.299 327 Q HN 0.367 nan 8.270 nan 0.000 0.528 328 S N 0.791 116.382 115.700 -0.183 0.000 2.561 328 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 328 S C 1.497 175.970 174.600 -0.211 0.000 0.977 328 S CA 0.845 58.875 58.200 -0.283 0.000 0.926 328 S CB -0.194 62.809 63.200 -0.328 0.000 0.769 328 S HN 0.669 nan 8.310 nan 0.000 0.533 329 T N 0.861 115.331 114.554 -0.140 0.000 2.833 329 T HA -0.023 4.327 4.350 -0.000 0.000 0.269 329 T C 1.549 176.200 174.700 -0.083 0.000 1.054 329 T CA 1.167 63.205 62.100 -0.102 0.000 1.135 329 T CB -0.503 68.320 68.868 -0.075 0.000 0.869 329 T HN 0.493 nan 8.240 nan 0.000 0.466 330 K N 1.136 121.493 120.400 -0.071 0.000 2.486 330 K HA 0.175 4.495 4.320 -0.000 0.000 0.194 330 K C 0.024 176.600 176.600 -0.041 0.000 1.033 330 K CA -0.026 56.237 56.287 -0.041 0.000 1.004 330 K CB 0.026 32.517 32.500 -0.016 0.000 0.798 330 K HN 0.293 nan 8.250 nan 0.000 0.495 331 V N 3.100 122.958 119.914 -0.092 0.000 2.488 331 V HA 0.117 4.237 4.120 -0.000 0.000 0.277 331 V C -2.310 173.746 176.094 -0.063 0.000 1.046 331 V CA -2.302 59.950 62.300 -0.081 0.000 0.986 331 V CB 0.564 32.253 31.823 -0.222 0.000 0.989 331 V HN -0.021 nan 8.190 nan 0.000 0.475 332 P HA -0.011 nan 4.420 nan 0.000 0.258 332 P C 0.325 177.610 177.300 -0.024 0.000 1.172 332 P CA 0.425 63.520 63.100 -0.008 0.000 0.762 332 P CB 0.226 31.939 31.700 0.022 0.000 0.764 333 Q N 1.107 120.884 119.800 -0.038 0.000 2.265 333 Q HA 0.005 4.345 4.340 -0.000 0.000 0.217 333 Q C 0.705 176.686 176.000 -0.031 0.000 0.916 333 Q CA 0.208 55.980 55.803 -0.051 0.000 0.948 333 Q CB -0.474 28.228 28.738 -0.060 0.000 1.020 333 Q HN 0.506 nan 8.270 nan 0.000 0.462 334 T N 0.572 115.118 114.554 -0.014 0.000 2.939 334 T HA 0.067 4.417 4.350 -0.000 0.000 0.312 334 T C -2.521 172.179 174.700 0.000 0.000 1.064 334 T CA -0.892 61.205 62.100 -0.006 0.000 1.136 334 T CB 0.676 69.541 68.868 -0.005 0.000 1.035 334 T HN -0.026 nan 8.240 nan 0.000 0.538 335 P HA 0.538 nan 4.420 nan 0.000 0.286 335 P C -0.724 176.607 177.300 0.052 0.000 1.261 335 P CA -0.658 62.465 63.100 0.039 0.000 0.821 335 P CB 0.908 32.632 31.700 0.039 0.000 1.013 336 L N 1.604 122.880 121.223 0.087 0.000 2.279 336 L HA 0.458 4.798 4.340 -0.000 0.000 0.262 336 L C 1.586 178.530 176.870 0.122 0.000 1.019 336 L CA -0.718 54.134 54.840 0.019 0.000 0.823 336 L CB 1.282 43.327 42.059 -0.023 0.000 1.358 336 L HN 0.544 nan 8.230 nan 0.000 0.432 337 H N -0.416 118.559 119.070 -0.159 0.000 2.344 337 H HA -0.075 4.481 4.556 -0.000 0.000 0.307 337 H C 0.965 176.203 175.328 -0.151 0.000 1.057 337 H CA 1.043 57.014 56.048 -0.128 0.000 1.373 337 H CB 0.418 30.108 29.762 -0.121 0.000 1.421 337 H HN 0.857 nan 8.280 nan 0.000 0.532 338 T N 0.264 114.750 114.554 -0.114 0.000 9.025 338 T HA -0.413 3.937 4.350 -0.000 0.000 0.320 338 T C 1.966 176.558 174.700 -0.179 0.000 1.503 338 T CA 2.196 64.145 62.100 -0.253 0.000 1.991 338 T CB -1.336 67.246 68.868 -0.476 0.000 2.352 338 T HN 0.355 nan 8.240 nan 0.000 0.878 339 S N 0.305 115.932 115.700 -0.121 0.000 2.338 339 S HA -0.069 4.401 4.470 -0.000 0.000 0.218 339 S C 2.123 176.696 174.600 -0.046 0.000 1.032 339 S CA 1.935 60.100 58.200 -0.059 0.000 0.999 339 S CB -0.252 62.955 63.200 0.012 0.000 0.905 339 S HN 0.483 nan 8.310 nan 0.000 0.439 340 R N 0.468 120.944 120.500 -0.039 0.000 2.133 340 R HA -0.130 4.210 4.340 -0.000 0.000 0.245 340 R C 2.154 178.426 176.300 -0.047 0.000 1.137 340 R CA 2.039 58.111 56.100 -0.045 0.000 0.947 340 R CB -0.930 29.324 30.300 -0.076 0.000 0.865 340 R HN 0.411 nan 8.270 nan 0.000 0.437 341 V N 0.027 119.914 119.914 -0.046 0.000 2.515 341 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 341 V C 2.065 178.088 176.094 -0.120 0.000 1.058 341 V CA 1.157 63.433 62.300 -0.040 0.000 1.064 341 V CB -0.587 31.244 31.823 0.012 0.000 0.675 341 V HN 0.151 nan 8.190 nan 0.000 0.461 342 L N -0.049 121.075 121.223 -0.166 0.000 2.027 342 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 342 L C 2.382 179.162 176.870 -0.150 0.000 1.074 342 L CA 1.690 56.374 54.840 -0.259 0.000 0.745 342 L CB -1.024 40.929 42.059 -0.178 0.000 0.898 342 L HN 0.312 nan 8.230 nan 0.000 0.433 343 K N -0.058 120.303 120.400 -0.066 0.000 1.964 343 K HA -0.146 4.174 4.320 -0.000 0.000 0.218 343 K C 0.795 177.385 176.600 -0.015 0.000 1.043 343 K CA 1.068 57.344 56.287 -0.019 0.000 0.966 343 K CB -0.422 32.074 32.500 -0.007 0.000 0.739 343 K HN 0.310 nan 8.250 nan 0.000 0.443 344 E N 1.759 121.948 120.200 -0.020 0.000 2.081 344 E HA -0.113 4.237 4.350 -0.000 0.000 0.270 344 E C -0.661 175.927 176.600 -0.020 0.000 1.180 344 E CA 0.538 56.931 56.400 -0.012 0.000 0.926 344 E CB 0.589 30.281 29.700 -0.013 0.000 1.035 344 E HN 0.323 nan 8.360 nan 0.000 0.418 345 D N 3.152 123.547 120.400 -0.008 0.000 4.280 345 D HA -0.109 4.531 4.640 -0.000 0.000 0.110 345 D C 0.764 177.065 176.300 0.002 0.000 0.445 345 D CA 0.212 54.204 54.000 -0.013 0.000 0.625 345 D CB -0.776 39.990 40.800 -0.055 0.000 1.582 345 D HN 0.451 nan 8.370 nan 0.000 0.159 346 K N 1.116 121.534 120.400 0.030 0.000 2.519 346 K HA -0.017 4.303 4.320 -0.000 0.000 0.196 346 K C 1.538 178.240 176.600 0.170 0.000 1.041 346 K CA 1.180 57.526 56.287 0.098 0.000 0.954 346 K CB 0.161 32.718 32.500 0.095 0.000 0.774 346 K HN 0.255 nan 8.250 nan 0.000 0.480 347 E N -0.157 120.119 120.200 0.128 0.000 2.099 347 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 347 E C 1.274 177.980 176.600 0.177 0.000 0.962 347 E CA 0.424 56.905 56.400 0.135 0.000 0.826 347 E CB -0.086 29.665 29.700 0.084 0.000 0.788 347 E HN 0.213 nan 8.360 nan 0.000 0.461 348 R N 0.098 120.693 120.500 0.159 0.000 2.416 348 R HA -0.069 4.271 4.340 -0.000 0.000 0.205 348 R C 0.630 177.139 176.300 0.349 0.000 1.150 348 R CA 0.248 56.460 56.100 0.187 0.000 1.139 348 R CB -0.422 29.959 30.300 0.134 0.000 0.861 348 R HN 0.245 nan 8.270 nan 0.000 0.480 349 W N 0.829 122.154 121.300 0.043 0.000 2.164 349 W HA 0.191 4.851 4.660 -0.000 0.000 0.370 349 W C -0.071 176.464 176.519 0.028 0.000 0.747 349 W CA -0.122 57.241 57.345 0.030 0.000 2.688 349 W CB 0.324 29.797 29.460 0.022 0.000 1.826 349 W HN 0.115 nan 8.180 nan 0.000 0.721 350 E N 0.000 120.286 120.200 0.143 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 350 E CA 0.000 nan 56.400 nan 0.000 0.976 350 E CB 0.000 nan 29.700 nan 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440