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 2x2u_1_A DATA FIRST_RESID 29 DATA SEQUENCE LYFSRDAYWE KLYVDQAAGT PLLYVHALRD APEEVPSFRL GQHLYGTYRT DATA SEQUENCE RLHENNWIRI QEDTGLLYLQ RSLDHSSWEK LSVRNRGFPL LTVYLKVFLS DATA SEQUENCE XXXXXXXEcQ WPGcARVYFS FFNTSFPAcS SLKPRELcFP ETRPSFRIRE DATA SEQUENCE NRPPGTFHQF RLLPVQFLcP QISVAYRLLE GEGLPFRSAP DSLEVSTRWA DATA SEQUENCE LDREQREKYE LVAVcTVHXX XREEVVMVPF PVTVYDEDDS APEFEN 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 29 L HA 0.000 nan 4.340 nan 0.000 0.249 29 L C 0.000 176.835 176.870 -0.059 0.000 1.165 29 L CA 0.000 54.789 54.840 -0.084 0.000 0.813 29 L CB 0.000 41.944 42.059 -0.192 0.000 0.961 30 Y N -0.430 119.753 120.300 -0.194 0.000 2.544 30 Y HA 0.738 5.285 4.550 -0.004 0.000 0.342 30 Y C -0.953 174.894 175.900 -0.089 0.000 1.062 30 Y CA -1.316 56.621 58.100 -0.272 0.000 1.023 30 Y CB 0.906 39.148 38.460 -0.363 0.000 1.308 30 Y HN 0.211 nan 8.280 nan 0.000 0.457 31 F N 1.632 121.680 119.950 0.164 0.000 2.506 31 F HA 0.184 4.710 4.527 -0.003 0.000 0.351 31 F C 1.648 177.778 175.800 0.551 0.000 1.136 31 F CA 0.842 59.063 58.000 0.368 0.000 1.298 31 F CB 1.191 40.466 39.000 0.458 0.000 1.145 31 F HN 0.751 nan 8.300 nan 0.000 0.593 32 S N 1.278 117.361 115.700 0.640 0.000 2.562 32 S HA 0.211 4.680 4.470 -0.003 0.000 0.221 32 S C 0.458 175.290 174.600 0.386 0.000 0.975 32 S CA -0.051 58.484 58.200 0.557 0.000 0.918 32 S CB -0.134 63.408 63.200 0.570 0.000 0.772 32 S HN 0.610 nan 8.310 nan 0.000 0.531 33 R N 0.848 121.543 120.500 0.326 0.000 2.725 33 R HA 0.327 4.665 4.340 -0.003 0.000 0.277 33 R C -0.237 176.093 176.300 0.050 0.000 0.987 33 R CA -0.217 55.809 56.100 -0.123 0.000 0.901 33 R CB 1.165 31.018 30.300 -0.744 0.000 1.207 33 R HN 0.191 nan 8.270 nan 0.000 0.463 34 D N 0.521 120.860 120.400 -0.102 0.000 2.249 34 D HA 0.009 4.647 4.640 -0.003 0.000 0.205 34 D C 0.001 176.324 176.300 0.039 0.000 0.962 34 D CA 0.454 54.501 54.000 0.078 0.000 0.860 34 D CB 0.427 41.219 40.800 -0.014 0.000 0.955 34 D HN 0.381 nan 8.370 nan 0.000 0.505 35 A N -0.616 122.180 122.820 -0.040 0.000 2.422 35 A HA 0.603 4.921 4.320 -0.003 0.000 0.302 35 A C -1.737 175.779 177.584 -0.113 0.000 1.041 35 A CA -0.782 51.346 52.037 0.150 0.000 0.708 35 A CB 1.281 20.499 19.000 0.363 0.000 1.257 35 A HN 0.102 nan 8.150 nan 0.000 0.414 36 Y N -0.412 119.909 120.300 0.035 0.000 2.598 36 Y HA 0.704 5.252 4.550 -0.004 0.000 0.340 36 Y C -0.445 175.489 175.900 0.057 0.000 1.038 36 Y CA -0.257 57.688 58.100 -0.258 0.000 1.100 36 Y CB 2.036 40.349 38.460 -0.245 0.000 1.281 36 Y HN 0.898 nan 8.280 nan 0.000 0.488 37 W N 0.023 121.380 121.300 0.095 0.000 3.296 37 W HA 0.803 5.462 4.660 -0.002 0.000 0.314 37 W C -1.481 175.060 176.519 0.037 0.000 1.238 37 W CA -0.691 56.657 57.345 0.005 0.000 1.193 37 W CB 1.096 30.576 29.460 0.033 0.000 1.383 37 W HN 0.291 nan 8.180 nan 0.000 0.545 38 E N 0.840 121.173 120.200 0.220 0.000 2.368 38 E HA 0.495 4.843 4.350 -0.003 0.000 0.257 38 E C -1.381 175.518 176.600 0.499 0.000 1.022 38 E CA -1.006 55.620 56.400 0.376 0.000 0.886 38 E CB 2.280 32.232 29.700 0.419 0.000 1.740 38 E HN 0.557 nan 8.360 nan 0.000 0.456 39 K N 0.571 121.305 120.400 0.556 0.000 2.328 39 K HA 0.668 4.986 4.320 -0.003 0.000 0.246 39 K C -0.696 176.180 176.600 0.461 0.000 0.955 39 K CA -0.588 55.990 56.287 0.485 0.000 0.817 39 K CB 1.788 34.562 32.500 0.457 0.000 1.208 39 K HN 0.236 nan 8.250 nan 0.000 0.432 40 L N 2.091 123.483 121.223 0.281 0.000 2.388 40 L HA 0.552 4.890 4.340 -0.003 0.000 0.264 40 L C -1.271 175.645 176.870 0.077 0.000 0.998 40 L CA -1.002 54.028 54.840 0.316 0.000 0.817 40 L CB 1.364 43.681 42.059 0.430 0.000 1.338 40 L HN 0.572 nan 8.230 nan 0.000 0.414 41 Y N -0.002 120.553 120.300 0.425 0.000 2.598 41 Y HA 0.480 5.026 4.550 -0.005 0.000 0.340 41 Y C 0.045 176.160 175.900 0.359 0.000 1.038 41 Y CA -0.924 57.356 58.100 0.300 0.000 1.100 41 Y CB 1.812 40.450 38.460 0.298 0.000 1.281 41 Y HN 0.076 nan 8.280 nan 0.000 0.488 42 V N 2.131 122.264 119.914 0.365 0.000 2.655 42 V HA 0.009 4.127 4.120 -0.003 0.000 0.300 42 V C -0.212 176.025 176.094 0.237 0.000 1.044 42 V CA 0.330 62.799 62.300 0.282 0.000 1.095 42 V CB 0.296 32.063 31.823 -0.093 0.000 0.952 42 V HN 0.931 nan 8.190 nan 0.000 0.485 43 D N 1.980 122.502 120.400 0.204 0.000 3.017 43 D HA -0.162 4.476 4.640 -0.003 0.000 0.220 43 D C 0.501 176.906 176.300 0.176 0.000 1.141 43 D CA 0.901 54.991 54.000 0.151 0.000 0.848 43 D CB -0.736 40.138 40.800 0.123 0.000 1.102 43 D HN 0.819 nan 8.370 nan 0.000 0.427 44 Q N -0.203 119.732 119.800 0.225 0.000 2.332 44 Q HA 0.443 4.781 4.340 -0.003 0.000 0.263 44 Q C 0.486 176.574 176.000 0.147 0.000 0.979 44 Q CA 0.203 56.127 55.803 0.201 0.000 0.885 44 Q CB 0.866 29.756 28.738 0.255 0.000 1.218 44 Q HN 0.338 nan 8.270 nan 0.000 0.405 45 A N 2.298 125.210 122.820 0.154 0.000 2.462 45 A HA 0.413 4.731 4.320 -0.003 0.000 0.243 45 A C 0.053 177.698 177.584 0.102 0.000 1.076 45 A CA 0.063 52.186 52.037 0.144 0.000 0.773 45 A CB 0.165 19.289 19.000 0.207 0.000 1.010 45 A HN 0.843 nan 8.150 nan 0.000 0.493 46 A N 1.413 124.283 122.820 0.083 0.000 2.603 46 A HA 0.425 4.743 4.320 -0.003 0.000 0.235 46 A C 1.698 179.301 177.584 0.031 0.000 1.035 46 A CA 1.142 53.215 52.037 0.060 0.000 0.755 46 A CB -0.717 18.318 19.000 0.059 0.000 0.954 46 A HN 2.806 nan 8.150 nan 0.000 0.511 47 G N 1.650 110.449 108.800 -0.003 0.000 2.176 47 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.232 47 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.232 47 G C 0.413 175.029 174.900 -0.474 0.000 0.986 47 G CA 0.385 45.404 45.100 -0.135 0.000 0.643 47 G HN 1.320 nan 8.290 nan 0.000 0.522 48 T N 4.448 118.757 114.554 -0.409 0.000 2.853 48 T HA 0.476 4.824 4.350 -0.003 0.000 0.298 48 T C -1.862 172.619 174.700 -0.365 0.000 0.978 48 T CA 0.012 61.730 62.100 -0.636 0.000 1.152 48 T CB 1.854 70.620 68.868 -0.169 0.000 0.914 48 T HN 0.311 nan 8.240 nan 0.000 0.539 49 P HA 0.338 nan 4.420 nan 0.000 0.282 49 P C 0.058 177.329 177.300 -0.049 0.000 1.249 49 P CA -0.525 62.469 63.100 -0.176 0.000 0.806 49 P CB 1.470 33.052 31.700 -0.196 0.000 0.984 50 L N 1.495 122.720 121.223 0.005 0.000 2.590 50 L HA 0.311 4.649 4.340 -0.003 0.000 0.181 50 L C 0.493 177.439 176.870 0.127 0.000 1.134 50 L CA 0.438 55.353 54.840 0.125 0.000 0.850 50 L CB -0.279 41.901 42.059 0.201 0.000 1.172 50 L HN 0.353 nan 8.230 nan 0.000 0.498 51 L N -4.464 116.767 121.223 0.013 0.000 2.999 51 L HA 0.472 4.810 4.340 -0.003 0.000 0.274 51 L C -1.600 175.133 176.870 -0.228 0.000 1.044 51 L CA -0.954 53.882 54.840 -0.007 0.000 0.943 51 L CB 0.812 42.918 42.059 0.079 0.000 1.522 51 L HN -0.170 nan 8.230 nan 0.000 0.400 52 Y N 0.261 120.496 120.300 -0.109 0.000 2.387 52 Y HA 0.783 5.331 4.550 -0.003 0.000 0.330 52 Y C 0.539 176.175 175.900 -0.440 0.000 1.133 52 Y CA -0.233 57.691 58.100 -0.293 0.000 1.152 52 Y CB 2.069 40.344 38.460 -0.309 0.000 1.215 52 Y HN 0.648 nan 8.280 nan 0.000 0.466 53 V N -0.631 118.963 119.914 -0.533 0.000 3.093 53 V HA 0.677 4.795 4.120 -0.003 0.000 0.320 53 V C -1.180 174.625 176.094 -0.482 0.000 1.093 53 V CA -0.783 61.157 62.300 -0.599 0.000 1.016 53 V CB 1.810 33.220 31.823 -0.687 0.000 1.096 53 V HN 0.809 nan 8.190 nan 0.000 0.452 54 H N 0.443 119.691 119.070 0.296 0.000 2.771 54 H HA 0.848 5.402 4.556 -0.004 0.000 0.361 54 H C -0.320 175.208 175.328 0.334 0.000 1.108 54 H CA 0.303 56.530 56.048 0.299 0.000 1.201 54 H CB 1.917 31.866 29.762 0.312 0.000 1.681 54 H HN 1.188 nan 8.280 nan 0.000 0.534 55 A N 3.588 126.590 122.820 0.304 0.000 2.343 55 A HA 0.610 4.928 4.320 -0.003 0.000 0.316 55 A C -0.896 176.605 177.584 -0.139 0.000 1.104 55 A CA -0.592 51.404 52.037 -0.068 0.000 0.768 55 A CB 0.689 19.536 19.000 -0.255 0.000 1.213 55 A HN 0.602 nan 8.150 nan 0.000 0.456 56 L N 1.416 122.370 121.223 -0.448 0.000 2.416 56 L HA 0.564 4.902 4.340 -0.003 0.000 0.263 56 L C 0.617 177.221 176.870 -0.444 0.000 1.065 56 L CA -0.807 53.766 54.840 -0.445 0.000 0.798 56 L CB 1.076 42.770 42.059 -0.607 0.000 1.267 56 L HN 0.776 nan 8.230 nan 0.000 0.467 57 R N 0.089 120.491 120.500 -0.163 0.000 2.486 57 R HA 0.194 4.532 4.340 -0.003 0.000 0.286 57 R C -0.336 176.040 176.300 0.127 0.000 0.999 57 R CA -0.691 55.389 56.100 -0.034 0.000 0.993 57 R CB 1.189 31.488 30.300 -0.002 0.000 1.084 57 R HN 0.539 nan 8.270 nan 0.000 0.487 58 D N 0.317 120.791 120.400 0.122 0.000 2.355 58 D HA 0.125 4.763 4.640 -0.003 0.000 0.206 58 D C -0.138 176.209 176.300 0.078 0.000 1.010 58 D CA 0.621 54.708 54.000 0.145 0.000 0.875 58 D CB 0.797 41.663 40.800 0.111 0.000 0.966 58 D HN 0.535 nan 8.370 nan 0.000 0.512 59 A N 0.447 123.295 122.820 0.048 0.000 2.539 59 A HA 0.513 4.832 4.320 -0.003 0.000 0.296 59 A C -2.211 175.386 177.584 0.022 0.000 1.073 59 A CA -1.132 50.924 52.037 0.031 0.000 0.700 59 A CB 1.732 20.742 19.000 0.017 0.000 1.296 59 A HN -0.278 nan 8.150 nan 0.000 0.405 60 P HA -0.108 nan 4.420 nan 0.000 0.219 60 P C 1.162 178.465 177.300 0.006 0.000 1.146 60 P CA 1.657 64.768 63.100 0.017 0.000 0.808 60 P CB 0.314 32.025 31.700 0.020 0.000 0.779 61 E N -0.991 119.209 120.200 -0.001 0.000 2.479 61 E HA 0.038 4.387 4.350 -0.003 0.000 0.193 61 E C 0.287 176.874 176.600 -0.021 0.000 1.049 61 E CA -0.100 56.295 56.400 -0.008 0.000 0.870 61 E CB -1.139 28.557 29.700 -0.008 0.000 0.944 61 E HN 0.386 nan 8.360 nan 0.000 0.492 62 E N -0.023 120.162 120.200 -0.025 0.000 2.360 62 E HA 0.391 4.739 4.350 -0.003 0.000 0.269 62 E C -1.011 175.550 176.600 -0.065 0.000 1.022 62 E CA -0.162 56.209 56.400 -0.048 0.000 0.887 62 E CB 1.787 31.458 29.700 -0.049 0.000 0.990 62 E HN 0.158 nan 8.360 nan 0.000 0.426 63 V N 5.708 125.569 119.914 -0.088 0.000 2.525 63 V HA 0.281 4.399 4.120 -0.003 0.000 0.299 63 V C -2.152 173.830 176.094 -0.187 0.000 1.034 63 V CA -1.772 60.463 62.300 -0.108 0.000 0.863 63 V CB 1.669 33.448 31.823 -0.074 0.000 0.999 63 V HN 0.657 nan 8.190 nan 0.000 0.423 64 P HA 0.269 nan 4.420 nan 0.000 0.272 64 P C -0.673 176.299 177.300 -0.547 0.000 1.223 64 P CA -0.155 62.617 63.100 -0.545 0.000 0.784 64 P CB 1.010 32.132 31.700 -0.963 0.000 0.923 65 S N 1.686 117.068 115.700 -0.529 0.000 2.707 65 S HA 0.578 5.046 4.470 -0.003 0.000 0.312 65 S C -1.172 173.247 174.600 -0.301 0.000 1.116 65 S CA -0.650 57.345 58.200 -0.342 0.000 1.078 65 S CB -0.444 62.660 63.200 -0.159 0.000 0.997 65 S HN 0.135 nan 8.310 nan 0.000 0.477 66 F N 4.708 124.686 119.950 0.045 0.000 2.394 66 F HA 0.646 5.171 4.527 -0.003 0.000 0.340 66 F C 0.934 176.795 175.800 0.102 0.000 1.105 66 F CA -0.598 57.458 58.000 0.094 0.000 1.124 66 F CB 1.235 40.287 39.000 0.088 0.000 1.145 66 F HN 0.548 nan 8.300 nan 0.000 0.505 67 R N 2.532 123.231 120.500 0.331 0.000 2.740 67 R HA 0.763 5.101 4.340 -0.003 0.000 0.273 67 R C -1.937 174.541 176.300 0.296 0.000 0.998 67 R CA -1.047 55.201 56.100 0.247 0.000 0.900 67 R CB 1.517 31.924 30.300 0.178 0.000 1.223 67 R HN 0.550 nan 8.270 nan 0.000 0.466 68 L N 1.481 122.822 121.223 0.198 0.000 2.357 68 L HA 0.469 4.808 4.340 -0.003 0.000 0.273 68 L C 1.119 178.149 176.870 0.267 0.000 1.080 68 L CA -0.673 54.276 54.840 0.182 0.000 0.803 68 L CB 1.266 43.372 42.059 0.078 0.000 1.174 68 L HN 0.949 nan 8.230 nan 0.000 0.443 69 G N 0.368 109.371 108.800 0.338 0.000 2.732 69 G HA2 -0.063 3.895 3.960 -0.003 0.000 0.244 69 G HA3 -0.063 3.895 3.960 -0.003 0.000 0.244 69 G C 0.397 175.394 174.900 0.161 0.000 1.226 69 G CA -0.136 45.183 45.100 0.365 0.000 0.860 69 G HN 0.843 nan 8.290 nan 0.000 0.583 70 Q N -0.888 118.958 119.800 0.077 0.000 2.245 70 Q HA -0.000 4.338 4.340 -0.003 0.000 0.201 70 Q C 0.122 175.901 176.000 -0.369 0.000 0.955 70 Q CA 0.751 56.434 55.803 -0.199 0.000 0.870 70 Q CB 0.121 28.645 28.738 -0.356 0.000 0.945 70 Q HN 0.746 nan 8.270 nan 0.000 0.461 71 H N -1.196 117.897 119.070 0.038 0.000 2.710 71 H HA 0.440 4.994 4.556 -0.003 0.000 0.361 71 H C -1.065 174.170 175.328 -0.154 0.000 1.175 71 H CA -0.810 55.158 56.048 -0.132 0.000 1.206 71 H CB 1.468 30.999 29.762 -0.384 0.000 1.750 71 H HN 0.020 nan 8.280 nan 0.000 0.553 72 L N 1.704 122.871 121.223 -0.092 0.000 2.325 72 L HA 0.356 4.694 4.340 -0.003 0.000 0.279 72 L C -0.956 175.635 176.870 -0.464 0.000 1.054 72 L CA -0.441 54.312 54.840 -0.145 0.000 0.804 72 L CB 0.594 42.634 42.059 -0.032 0.000 1.200 72 L HN 0.513 nan 8.230 nan 0.000 0.436 73 Y N 0.278 120.365 120.300 -0.355 0.000 2.524 73 Y HA 0.688 5.236 4.550 -0.004 0.000 0.344 73 Y C 0.605 176.316 175.900 -0.315 0.000 1.012 73 Y CA -0.395 57.392 58.100 -0.522 0.000 1.068 73 Y CB 2.200 39.877 38.460 -1.305 0.000 1.249 73 Y HN 0.593 nan 8.280 nan 0.000 0.468 74 G N -0.276 108.538 108.800 0.022 0.000 3.291 74 G HA2 0.331 4.289 3.960 -0.003 0.000 0.173 74 G HA3 0.331 4.289 3.960 -0.003 0.000 0.173 74 G C -0.889 174.077 174.900 0.110 0.000 1.099 74 G CA -0.687 44.461 45.100 0.079 0.000 0.794 74 G HN 0.386 nan 8.290 nan 0.000 0.651 75 T N 0.894 115.425 114.554 -0.039 0.000 2.919 75 T HA 0.289 4.637 4.350 -0.003 0.000 0.302 75 T C -0.367 174.181 174.700 -0.253 0.000 1.031 75 T CA 0.400 62.315 62.100 -0.309 0.000 1.127 75 T CB 0.091 68.494 68.868 -0.775 0.000 0.952 75 T HN 0.394 nan 8.240 nan 0.000 0.540 76 Y N 1.611 121.821 120.300 -0.151 0.000 3.617 76 Y HA -0.298 4.250 4.550 -0.003 0.000 0.215 76 Y C 1.263 177.203 175.900 0.067 0.000 1.178 76 Y CA 0.503 58.556 58.100 -0.078 0.000 1.517 76 Y CB -2.589 35.755 38.460 -0.194 0.000 1.457 76 Y HN 0.839 nan 8.280 nan 0.000 0.615 77 R N -3.360 117.334 120.500 0.324 0.000 3.774 77 R HA -0.155 4.183 4.340 -0.003 0.000 0.320 77 R C 0.046 176.548 176.300 0.336 0.000 1.175 77 R CA 0.774 57.096 56.100 0.371 0.000 0.849 77 R CB -2.354 28.105 30.300 0.265 0.000 1.365 77 R HN 0.334 nan 8.270 nan 0.000 0.502 78 T N 1.536 116.236 114.554 0.243 0.000 2.902 78 T HA 0.021 4.369 4.350 -0.003 0.000 0.301 78 T C 0.677 175.453 174.700 0.127 0.000 1.012 78 T CA -0.070 62.135 62.100 0.176 0.000 1.151 78 T CB 0.768 69.711 68.868 0.126 0.000 0.946 78 T HN 0.179 nan 8.240 nan 0.000 0.542 79 R N 4.128 124.645 120.500 0.028 0.000 2.242 79 R HA 0.236 4.574 4.340 -0.003 0.000 0.334 79 R C 0.634 176.782 176.300 -0.254 0.000 1.071 79 R CA -0.333 55.578 56.100 -0.315 0.000 0.922 79 R CB 0.054 30.169 30.300 -0.308 0.000 1.023 79 R HN 0.701 nan 8.270 nan 0.000 0.458 80 L N 2.626 123.684 121.223 -0.275 0.000 2.200 80 L HA 0.205 4.543 4.340 -0.003 0.000 0.200 80 L C 0.904 177.801 176.870 0.044 0.000 1.072 80 L CA 0.363 55.160 54.840 -0.073 0.000 0.787 80 L CB -0.041 41.989 42.059 -0.048 0.000 0.957 80 L HN 0.647 nan 8.230 nan 0.000 0.459 81 H N -0.715 118.313 119.070 -0.070 0.000 3.020 81 H HA 0.104 4.659 4.556 -0.003 0.000 0.303 81 H C -1.421 173.972 175.328 0.108 0.000 1.332 81 H CA -0.748 55.331 56.048 0.052 0.000 1.282 81 H CB 1.616 31.442 29.762 0.107 0.000 1.928 81 H HN 0.018 nan 8.280 nan 0.000 0.519 82 E N 1.643 121.900 120.200 0.095 0.000 2.452 82 E HA -0.077 4.271 4.350 -0.003 0.000 0.261 82 E C -0.186 176.466 176.600 0.088 0.000 0.987 82 E CA -0.171 56.211 56.400 -0.032 0.000 0.926 82 E CB 0.417 30.015 29.700 -0.170 0.000 0.934 82 E HN 0.392 nan 8.360 nan 0.000 0.452 83 N N 4.053 122.723 118.700 -0.050 0.000 2.402 83 N HA 0.006 4.744 4.740 -0.003 0.000 0.259 83 N C -0.609 174.736 175.510 -0.274 0.000 1.167 83 N CA -0.011 53.031 53.050 -0.013 0.000 0.949 83 N CB 0.303 38.796 38.487 0.009 0.000 1.212 83 N HN 0.372 nan 8.380 nan 0.000 0.493 84 N N 2.895 121.133 118.700 -0.770 0.000 2.270 84 N HA 0.104 4.842 4.740 -0.003 0.000 0.198 84 N C 0.129 175.041 175.510 -0.996 0.000 1.117 84 N CA 0.186 52.621 53.050 -1.023 0.000 0.845 84 N CB 0.139 37.753 38.487 -1.455 0.000 0.980 84 N HN 0.688 nan 8.380 nan 0.000 0.486 85 W N -0.209 120.959 121.300 -0.221 0.000 3.283 85 W HA 0.398 5.057 4.660 -0.001 0.000 0.235 85 W C 0.182 176.544 176.519 -0.263 0.000 1.123 85 W CA -0.154 57.041 57.345 -0.249 0.000 1.534 85 W CB 0.827 30.091 29.460 -0.327 0.000 0.839 85 W HN -0.159 nan 8.180 nan 0.000 0.734 86 I N 2.108 122.646 120.570 -0.054 0.000 2.412 86 I HA 0.368 4.536 4.170 -0.003 0.000 0.296 86 I C 0.157 176.102 176.117 -0.287 0.000 0.987 86 I CA -0.553 60.634 61.300 -0.188 0.000 1.180 86 I CB 1.312 39.213 38.000 -0.165 0.000 1.340 86 I HN -0.402 nan 8.210 nan 0.000 0.455 87 R N 5.386 125.560 120.500 -0.543 0.000 2.888 87 R HA 0.668 5.006 4.340 -0.003 0.000 0.266 87 R C -1.131 174.809 176.300 -0.602 0.000 1.020 87 R CA -1.015 54.729 56.100 -0.592 0.000 0.963 87 R CB 2.738 32.628 30.300 -0.683 0.000 1.197 87 R HN 0.587 nan 8.270 nan 0.000 0.481 88 I N 0.661 121.069 120.570 -0.270 0.000 2.646 88 I HA 0.177 4.345 4.170 -0.003 0.000 0.299 88 I C -0.399 175.760 176.117 0.070 0.000 1.036 88 I CA -0.780 60.456 61.300 -0.108 0.000 1.074 88 I CB 2.156 40.129 38.000 -0.044 0.000 1.258 88 I HN 0.226 nan 8.210 nan 0.000 0.430 89 Q N 5.747 125.644 119.800 0.162 0.000 2.307 89 Q HA 0.019 4.357 4.340 -0.003 0.000 0.261 89 Q C 0.690 176.804 176.000 0.190 0.000 1.051 89 Q CA 0.515 56.426 55.803 0.179 0.000 0.911 89 Q CB 1.202 30.027 28.738 0.145 0.000 1.227 89 Q HN 0.799 nan 8.270 nan 0.000 0.418 90 E N 3.116 123.424 120.200 0.180 0.000 2.160 90 E HA -0.221 4.127 4.350 -0.003 0.000 0.195 90 E C -0.028 176.721 176.600 0.248 0.000 0.991 90 E CA 1.371 57.896 56.400 0.207 0.000 0.810 90 E CB 0.554 30.320 29.700 0.111 0.000 0.742 90 E HN 0.592 nan 8.360 nan 0.000 0.466 91 D N -0.871 119.648 120.400 0.198 0.000 2.262 91 D HA -0.065 4.573 4.640 -0.003 0.000 0.212 91 D C 1.971 178.455 176.300 0.307 0.000 0.964 91 D CA 1.656 55.766 54.000 0.183 0.000 0.875 91 D CB 0.106 40.966 40.800 0.101 0.000 0.996 91 D HN 0.307 nan 8.370 nan 0.000 0.497 92 T N -3.155 111.563 114.554 0.274 0.000 3.037 92 T HA 0.328 4.676 4.350 -0.003 0.000 0.251 92 T C 1.654 176.460 174.700 0.176 0.000 1.079 92 T CA 0.787 63.039 62.100 0.253 0.000 1.067 92 T CB 0.734 69.745 68.868 0.239 0.000 0.948 92 T HN 0.169 nan 8.240 nan 0.000 0.496 93 G N 1.196 109.994 108.800 -0.003 0.000 2.136 93 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.242 93 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.242 93 G C -0.173 174.483 174.900 -0.406 0.000 0.989 93 G CA 0.048 44.780 45.100 -0.613 0.000 0.682 93 G HN 0.733 nan 8.290 nan 0.000 0.522 94 L N 0.889 121.915 121.223 -0.329 0.000 2.361 94 L HA 0.697 5.035 4.340 -0.003 0.000 0.278 94 L C 0.276 177.009 176.870 -0.227 0.000 1.113 94 L CA -0.555 53.925 54.840 -0.601 0.000 0.849 94 L CB 0.588 42.337 42.059 -0.517 0.000 1.155 94 L HN 0.120 nan 8.230 nan 0.000 0.452 95 L N 7.419 128.496 121.223 -0.242 0.000 2.307 95 L HA 0.554 4.892 4.340 -0.003 0.000 0.282 95 L C -0.631 176.231 176.870 -0.015 0.000 1.051 95 L CA -0.034 54.733 54.840 -0.122 0.000 0.804 95 L CB 1.167 43.187 42.059 -0.064 0.000 1.197 95 L HN 0.696 nan 8.230 nan 0.000 0.431 96 Y N 0.522 120.742 120.300 -0.135 0.000 2.670 96 Y HA 0.662 5.210 4.550 -0.004 0.000 0.334 96 Y C -1.395 174.431 175.900 -0.123 0.000 1.185 96 Y CA -1.602 56.408 58.100 -0.150 0.000 1.053 96 Y CB 0.930 39.282 38.460 -0.181 0.000 1.298 96 Y HN 0.201 nan 8.280 nan 0.000 0.459 97 L N 2.790 124.025 121.223 0.020 0.000 2.278 97 L HA 0.277 4.615 4.340 -0.003 0.000 0.287 97 L C 1.286 178.191 176.870 0.058 0.000 1.072 97 L CA -0.064 54.758 54.840 -0.030 0.000 0.819 97 L CB 1.482 43.536 42.059 -0.009 0.000 1.176 97 L HN 0.891 nan 8.230 nan 0.000 0.435 98 Q N 3.732 123.496 119.800 -0.061 0.000 2.311 98 Q HA 0.068 4.406 4.340 -0.003 0.000 0.203 98 Q C -0.023 175.988 176.000 0.019 0.000 0.954 98 Q CA 0.946 56.762 55.803 0.022 0.000 0.885 98 Q CB 0.471 29.165 28.738 -0.074 0.000 0.963 98 Q HN 0.547 nan 8.270 nan 0.000 0.471 99 R N 0.206 120.722 120.500 0.027 0.000 2.626 99 R HA 0.264 4.602 4.340 -0.003 0.000 0.274 99 R C -1.022 175.364 176.300 0.142 0.000 1.031 99 R CA -0.267 55.867 56.100 0.057 0.000 0.898 99 R CB 1.962 32.251 30.300 -0.017 0.000 1.222 99 R HN 0.148 nan 8.270 nan 0.000 0.455 100 S N 1.877 117.649 115.700 0.120 0.000 2.585 100 S HA 0.306 4.774 4.470 -0.003 0.000 0.273 100 S C 0.212 174.859 174.600 0.079 0.000 1.339 100 S CA -0.625 57.633 58.200 0.097 0.000 1.028 100 S CB 0.606 63.860 63.200 0.090 0.000 0.906 100 S HN 0.413 nan 8.310 nan 0.000 0.528 101 L N 3.022 124.193 121.223 -0.087 0.000 2.270 101 L HA 0.376 4.714 4.340 -0.003 0.000 0.286 101 L C 0.012 176.798 176.870 -0.139 0.000 1.059 101 L CA -0.512 54.075 54.840 -0.422 0.000 0.839 101 L CB 0.256 41.833 42.059 -0.804 0.000 1.221 101 L HN 0.823 nan 8.230 nan 0.000 0.431 102 D N -1.183 119.157 120.400 -0.100 0.000 2.529 102 D HA 0.124 4.762 4.640 -0.003 0.000 0.273 102 D C 0.993 177.345 176.300 0.086 0.000 1.197 102 D CA -0.434 53.589 54.000 0.039 0.000 1.070 102 D CB 0.513 41.368 40.800 0.092 0.000 1.134 102 D HN 0.315 nan 8.370 nan 0.000 0.590 103 H N -1.405 117.778 119.070 0.188 0.000 2.353 103 H HA -0.128 4.425 4.556 -0.004 0.000 0.298 103 H C 2.112 177.519 175.328 0.132 0.000 1.103 103 H CA 2.545 58.716 56.048 0.206 0.000 1.293 103 H CB 0.054 29.909 29.762 0.153 0.000 1.372 103 H HN 0.457 nan 8.280 nan 0.000 0.501 104 S N -0.692 115.120 115.700 0.188 0.000 2.387 104 S HA -0.144 4.324 4.470 -0.003 0.000 0.226 104 S C 2.268 176.869 174.600 0.002 0.000 1.026 104 S CA 1.035 59.296 58.200 0.101 0.000 0.972 104 S CB -0.287 62.967 63.200 0.089 0.000 0.814 104 S HN 0.264 nan 8.310 nan 0.000 0.477 105 S N 1.226 116.860 115.700 -0.110 0.000 2.359 105 S HA -0.115 4.353 4.470 -0.003 0.000 0.223 105 S C 1.358 175.622 174.600 -0.560 0.000 1.039 105 S CA 1.651 59.607 58.200 -0.406 0.000 1.042 105 S CB -0.747 62.001 63.200 -0.753 0.000 0.915 105 S HN 0.795 nan 8.310 nan 0.000 0.439 106 W N 1.824 122.886 121.300 -0.397 0.000 2.402 106 W HA -0.080 4.580 4.660 0.001 0.000 0.286 106 W C 2.780 179.134 176.519 -0.274 0.000 1.221 106 W CA 0.613 57.664 57.345 -0.490 0.000 1.257 106 W CB -0.423 28.716 29.460 -0.534 0.000 1.120 106 W HN 0.184 nan 8.180 nan 0.000 0.551 107 E N 0.457 120.710 120.200 0.087 0.000 2.051 107 E HA -0.202 4.146 4.350 -0.003 0.000 0.192 107 E C 1.687 178.301 176.600 0.023 0.000 0.991 107 E CA 1.573 58.016 56.400 0.073 0.000 0.799 107 E CB -0.532 29.227 29.700 0.098 0.000 0.748 107 E HN 0.429 nan 8.360 nan 0.000 0.449 108 K N 0.140 120.529 120.400 -0.018 0.000 2.113 108 K HA -0.106 4.212 4.320 -0.003 0.000 0.208 108 K C 2.322 178.917 176.600 -0.008 0.000 1.047 108 K CA 1.423 57.713 56.287 0.005 0.000 0.928 108 K CB -0.299 32.198 32.500 -0.006 0.000 0.716 108 K HN 0.213 nan 8.250 nan 0.000 0.446 109 L N -0.024 121.129 121.223 -0.117 0.000 2.068 109 L HA -0.106 4.232 4.340 -0.003 0.000 0.204 109 L C 2.658 179.520 176.870 -0.012 0.000 1.076 109 L CA 0.713 55.487 54.840 -0.110 0.000 0.753 109 L CB -0.465 41.434 42.059 -0.266 0.000 0.910 109 L HN 0.169 nan 8.230 nan 0.000 0.439 110 S N 0.065 115.771 115.700 0.011 0.000 2.374 110 S HA -0.185 4.283 4.470 -0.003 0.000 0.227 110 S C 1.961 176.596 174.600 0.059 0.000 1.037 110 S CA 1.784 60.018 58.200 0.057 0.000 1.024 110 S CB -0.291 62.960 63.200 0.084 0.000 0.861 110 S HN 0.362 nan 8.310 nan 0.000 0.456 111 V N -0.287 119.659 119.914 0.052 0.000 2.809 111 V HA 0.156 4.274 4.120 -0.003 0.000 0.256 111 V C 2.023 178.149 176.094 0.053 0.000 1.080 111 V CA 1.229 63.559 62.300 0.051 0.000 1.102 111 V CB -0.698 31.155 31.823 0.049 0.000 0.705 111 V HN 0.298 nan 8.190 nan 0.000 0.475 112 R N 0.929 121.464 120.500 0.058 0.000 2.310 112 R HA 0.142 4.480 4.340 -0.003 0.000 0.202 112 R C 1.206 177.547 176.300 0.069 0.000 0.933 112 R CA 0.605 56.740 56.100 0.058 0.000 1.054 112 R CB -0.725 29.611 30.300 0.061 0.000 0.985 112 R HN 0.577 nan 8.270 nan 0.000 0.489 113 N N 1.172 119.925 118.700 0.087 0.000 2.362 113 N HA 0.006 4.744 4.740 -0.003 0.000 0.211 113 N C -0.364 175.277 175.510 0.220 0.000 1.170 113 N CA 0.020 53.154 53.050 0.139 0.000 0.828 113 N CB -0.097 38.470 38.487 0.132 0.000 1.034 113 N HN 0.026 nan 8.380 nan 0.000 0.475 114 R N -1.520 119.066 120.500 0.143 0.000 3.651 114 R HA -0.197 4.141 4.340 -0.003 0.000 0.292 114 R C 0.803 177.087 176.300 -0.027 0.000 1.161 114 R CA 0.523 56.697 56.100 0.124 0.000 0.787 114 R CB -2.087 28.364 30.300 0.252 0.000 1.249 114 R HN 0.429 nan 8.270 nan 0.000 0.476 115 G N -1.357 107.413 108.800 -0.050 0.000 2.176 115 G HA2 -0.342 3.616 3.960 -0.003 0.000 0.253 115 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.253 115 G C 0.103 174.843 174.900 -0.267 0.000 0.979 115 G CA 0.347 45.338 45.100 -0.180 0.000 0.641 115 G HN 0.268 nan 8.290 nan 0.000 0.530 116 F N 2.506 122.445 119.950 -0.019 0.000 2.377 116 F HA 0.548 5.072 4.527 -0.005 0.000 0.328 116 F C -1.300 174.480 175.800 -0.033 0.000 1.094 116 F CA -2.256 55.713 58.000 -0.051 0.000 1.093 116 F CB 0.991 39.915 39.000 -0.126 0.000 1.214 116 F HN -0.148 nan 8.300 nan 0.000 0.518 117 P HA 0.025 nan 4.420 nan 0.000 0.268 117 P C -0.683 176.680 177.300 0.105 0.000 1.204 117 P CA -0.198 62.962 63.100 0.100 0.000 0.768 117 P CB 0.882 32.620 31.700 0.062 0.000 0.842 118 L N 4.460 125.751 121.223 0.112 0.000 2.363 118 L HA 0.119 4.457 4.340 -0.003 0.000 0.286 118 L C 0.753 177.697 176.870 0.124 0.000 1.106 118 L CA 0.451 55.364 54.840 0.121 0.000 0.859 118 L CB -0.581 41.555 42.059 0.129 0.000 1.223 118 L HN 0.359 nan 8.230 nan 0.000 0.446 119 L N 2.529 123.783 121.223 0.052 0.000 2.547 119 L HA 0.293 4.631 4.340 -0.003 0.000 0.218 119 L C 0.239 177.106 176.870 -0.005 0.000 1.048 119 L CA 0.241 55.065 54.840 -0.027 0.000 0.859 119 L CB 0.317 42.337 42.059 -0.066 0.000 1.128 119 L HN 0.505 nan 8.230 nan 0.000 0.483 120 T N 0.945 115.543 114.554 0.074 0.000 2.893 120 T HA 0.551 4.899 4.350 -0.003 0.000 0.293 120 T C -0.806 174.046 174.700 0.253 0.000 1.027 120 T CA -0.408 61.794 62.100 0.170 0.000 0.988 120 T CB 2.752 71.725 68.868 0.175 0.000 1.043 120 T HN -0.061 nan 8.240 nan 0.000 0.461 121 V N 1.199 121.319 119.914 0.343 0.000 2.876 121 V HA 0.961 5.079 4.120 -0.003 0.000 0.312 121 V C -1.402 174.950 176.094 0.429 0.000 1.085 121 V CA -1.210 61.270 62.300 0.300 0.000 0.945 121 V CB 1.340 33.282 31.823 0.199 0.000 1.017 121 V HN 0.961 nan 8.190 nan 0.000 0.428 122 Y N 2.253 122.681 120.300 0.212 0.000 2.638 122 Y HA 0.918 5.466 4.550 -0.004 0.000 0.339 122 Y C -1.469 174.520 175.900 0.148 0.000 1.084 122 Y CA -1.623 56.508 58.100 0.052 0.000 1.068 122 Y CB 1.926 40.132 38.460 -0.424 0.000 1.294 122 Y HN 0.715 nan 8.280 nan 0.000 0.480 123 L N 1.654 123.046 121.223 0.281 0.000 2.350 123 L HA 0.584 4.922 4.340 -0.003 0.000 0.260 123 L C -1.014 175.943 176.870 0.145 0.000 1.015 123 L CA -1.270 53.703 54.840 0.223 0.000 0.821 123 L CB 2.801 44.974 42.059 0.189 0.000 1.370 123 L HN 0.673 nan 8.230 nan 0.000 0.416 124 K N 0.927 121.381 120.400 0.089 0.000 2.138 124 K HA 0.655 4.973 4.320 -0.003 0.000 0.263 124 K C -1.362 175.107 176.600 -0.219 0.000 0.965 124 K CA -0.694 55.502 56.287 -0.153 0.000 0.868 124 K CB 2.381 34.772 32.500 -0.182 0.000 1.083 124 K HN 0.163 nan 8.250 nan 0.000 0.443 125 V N 4.182 123.868 119.914 -0.381 0.000 2.409 125 V HA 0.352 4.470 4.120 -0.003 0.000 0.290 125 V C -0.989 175.025 176.094 -0.134 0.000 1.017 125 V CA -0.837 61.356 62.300 -0.178 0.000 0.841 125 V CB 0.280 32.000 31.823 -0.172 0.000 1.003 125 V HN 0.560 nan 8.190 nan 0.000 0.426 126 F N 4.838 124.963 119.950 0.292 0.000 2.397 126 F HA 0.499 5.024 4.527 -0.003 0.000 0.331 126 F C 0.716 176.711 175.800 0.326 0.000 1.090 126 F CA -0.862 57.324 58.000 0.311 0.000 1.065 126 F CB 1.567 40.663 39.000 0.161 0.000 1.184 126 F HN 0.426 nan 8.300 nan 0.000 0.499 127 L N -0.809 120.617 121.223 0.340 0.000 2.693 127 L HA 0.583 4.921 4.340 -0.003 0.000 0.235 127 L C 0.578 177.349 176.870 -0.165 0.000 1.127 127 L CA 0.063 54.857 54.840 -0.077 0.000 0.914 127 L CB -1.440 40.317 42.059 -0.505 0.000 1.193 127 L HN 0.563 nan 8.230 nan 0.000 0.502 137 c N 3.803 122.452 118.600 0.082 0.000 2.294 137 c HA 0.796 5.364 4.570 -0.003 0.000 0.319 137 c C -0.691 173.415 174.090 0.027 0.000 1.164 137 c CA 0.142 56.483 56.329 0.020 0.000 1.497 137 c CB -1.137 41.306 42.510 -0.113 0.000 2.061 137 c HN 0.690 nan 8.230 nan 0.000 0.438 138 Q N 3.287 123.138 119.800 0.085 0.000 2.359 138 Q HA 0.273 4.611 4.340 -0.003 0.000 0.274 138 Q C -1.229 174.889 176.000 0.197 0.000 1.074 138 Q CA -0.516 55.368 55.803 0.134 0.000 0.810 138 Q CB 2.208 31.026 28.738 0.134 0.000 1.342 138 Q HN 0.827 nan 8.270 nan 0.000 0.427 139 W N 5.236 126.575 121.300 0.065 0.000 2.193 139 W HA 0.084 4.742 4.660 -0.003 0.000 0.338 139 W C -1.582 175.002 176.519 0.109 0.000 1.310 139 W CA -0.627 56.785 57.345 0.111 0.000 1.243 139 W CB 0.682 30.180 29.460 0.062 0.000 1.165 139 W HN 0.508 nan 8.180 nan 0.000 0.566 140 P HA 0.114 nan 4.420 nan 0.000 0.245 140 P C 1.081 178.159 177.300 -0.369 0.000 1.199 140 P CA 1.073 63.333 63.100 -1.401 0.000 0.807 140 P CB 0.486 31.246 31.700 -1.567 0.000 1.002 141 G N -0.866 107.881 108.800 -0.088 0.000 2.880 141 G HA2 0.045 4.003 3.960 -0.003 0.000 0.209 141 G HA3 0.045 4.003 3.960 -0.003 0.000 0.209 141 G C 0.055 175.170 174.900 0.358 0.000 1.157 141 G CA 0.182 45.352 45.100 0.118 0.000 0.779 141 G HN 0.440 nan 8.290 nan 0.000 0.539 142 c N 0.120 118.904 118.600 0.307 0.000 2.782 142 c HA 0.804 5.372 4.570 -0.003 0.000 0.328 142 c C -0.339 173.682 174.090 -0.115 0.000 1.145 142 c CA -0.353 56.015 56.329 0.065 0.000 1.358 142 c CB 0.720 43.150 42.510 -0.133 0.000 1.841 142 c HN 0.501 nan 8.230 nan 0.000 0.477 143 A N 5.130 127.616 122.820 -0.557 0.000 2.355 143 A HA 0.922 5.240 4.320 -0.003 0.000 0.324 143 A C -0.780 176.594 177.584 -0.350 0.000 1.117 143 A CA -0.634 51.101 52.037 -0.503 0.000 0.785 143 A CB 0.970 19.445 19.000 -0.875 0.000 1.254 143 A HN 0.893 nan 8.150 nan 0.000 0.453 144 R N 0.593 120.972 120.500 -0.203 0.000 2.338 144 R HA 0.551 4.889 4.340 -0.003 0.000 0.317 144 R C -1.319 174.830 176.300 -0.250 0.000 0.968 144 R CA -0.467 55.445 56.100 -0.313 0.000 0.849 144 R CB 1.891 31.886 30.300 -0.508 0.000 1.128 144 R HN 0.406 nan 8.270 nan 0.000 0.448 145 V N 4.781 124.531 119.914 -0.274 0.000 2.347 145 V HA 0.289 4.407 4.120 -0.003 0.000 0.280 145 V C -0.923 174.954 176.094 -0.361 0.000 1.021 145 V CA -0.686 61.484 62.300 -0.217 0.000 0.847 145 V CB 0.690 32.386 31.823 -0.213 0.000 0.990 145 V HN 0.609 nan 8.190 nan 0.000 0.444 146 Y N 4.563 124.754 120.300 -0.181 0.000 2.330 146 Y HA 0.648 5.196 4.550 -0.003 0.000 0.336 146 Y C -0.301 175.423 175.900 -0.293 0.000 1.036 146 Y CA -0.594 57.468 58.100 -0.064 0.000 1.125 146 Y CB 1.535 40.031 38.460 0.060 0.000 1.194 146 Y HN 0.509 nan 8.280 nan 0.000 0.469 147 F N 0.839 121.002 119.950 0.355 0.000 2.493 147 F HA 0.380 4.904 4.527 -0.004 0.000 0.329 147 F C 0.171 176.098 175.800 0.212 0.000 1.126 147 F CA -0.934 57.238 58.000 0.287 0.000 0.937 147 F CB 1.696 40.850 39.000 0.256 0.000 1.146 147 F HN 0.290 nan 8.300 nan 0.000 0.442 148 S N 4.038 119.900 115.700 0.270 0.000 2.488 148 S HA 0.184 4.652 4.470 -0.003 0.000 0.278 148 S C -0.562 173.903 174.600 -0.225 0.000 1.259 148 S CA -0.302 57.868 58.200 -0.049 0.000 1.061 148 S CB -0.089 63.034 63.200 -0.129 0.000 0.910 148 S HN 0.403 nan 8.310 nan 0.000 0.491 149 F N 4.774 124.398 119.950 -0.542 0.000 2.410 149 F HA 0.586 5.114 4.527 0.001 0.000 0.348 149 F C -1.167 173.993 175.800 -1.066 0.000 1.106 149 F CA -1.749 55.796 58.000 -0.758 0.000 1.163 149 F CB 0.075 38.596 39.000 -0.798 0.000 1.129 149 F HN 0.373 nan 8.300 nan 0.000 0.516 150 F N 4.856 124.173 119.950 -1.056 0.000 2.460 150 F HA 0.244 4.767 4.527 -0.006 0.000 0.341 150 F C 0.545 175.577 175.800 -1.281 0.000 1.130 150 F CA -0.978 56.396 58.000 -1.043 0.000 0.962 150 F CB 0.930 39.526 39.000 -0.674 0.000 1.171 150 F HN 0.420 nan 8.300 nan 0.000 0.436 151 N N 3.028 121.024 118.700 -1.174 0.000 3.127 151 N HA 0.071 4.809 4.740 -0.003 0.000 0.317 151 N C -0.525 174.866 175.510 -0.198 0.000 1.242 151 N CA 0.237 52.817 53.050 -0.783 0.000 1.203 151 N CB -0.294 37.885 38.487 -0.514 0.000 1.462 151 N HN 0.810 nan 8.380 nan 0.000 0.546 152 T N -3.472 111.055 114.554 -0.044 0.000 2.711 152 T HA 0.434 4.782 4.350 -0.003 0.000 0.302 152 T C -0.351 174.468 174.700 0.199 0.000 1.373 152 T CA -0.862 61.293 62.100 0.092 0.000 1.000 152 T CB 0.506 69.419 68.868 0.075 0.000 1.483 152 T HN -0.040 nan 8.240 nan 0.000 0.499 153 S N 0.071 115.855 115.700 0.141 0.000 2.632 153 S HA 0.569 5.037 4.470 -0.003 0.000 0.267 153 S C -0.293 174.296 174.600 -0.018 0.000 1.276 153 S CA -0.725 57.560 58.200 0.142 0.000 0.998 153 S CB 0.123 63.387 63.200 0.106 0.000 0.953 153 S HN 0.623 nan 8.310 nan 0.000 0.547 154 F N 4.158 123.926 119.950 -0.303 0.000 2.629 154 F HA 0.160 4.687 4.527 0.000 0.000 0.369 154 F C -1.785 173.727 175.800 -0.480 0.000 1.125 154 F CA -1.220 56.275 58.000 -0.843 0.000 1.330 154 F CB 0.197 38.917 39.000 -0.466 0.000 1.071 154 F HN 0.296 nan 8.300 nan 0.000 0.595 155 P HA 0.170 nan 4.420 nan 0.000 0.273 155 P C -1.338 175.862 177.300 -0.166 0.000 1.250 155 P CA -0.477 62.354 63.100 -0.449 0.000 0.793 155 P CB 0.411 31.820 31.700 -0.486 0.000 1.011 156 A N 0.734 123.506 122.820 -0.080 0.000 2.511 156 A HA 0.060 4.378 4.320 -0.003 0.000 0.242 156 A C 1.722 179.311 177.584 0.008 0.000 1.069 156 A CA -0.297 51.738 52.037 -0.002 0.000 0.763 156 A CB -0.889 18.103 19.000 -0.012 0.000 1.001 156 A HN 0.682 nan 8.150 nan 0.000 0.498 157 c N 1.204 119.843 118.600 0.065 0.000 2.403 157 c HA -0.167 4.401 4.570 -0.003 0.000 0.277 157 c C 3.005 177.121 174.090 0.043 0.000 1.248 157 c CA 1.778 58.153 56.329 0.077 0.000 1.762 157 c CB -1.451 41.104 42.510 0.075 0.000 2.014 157 c HN 1.019 nan 8.230 nan 0.000 0.486 158 S N 1.114 116.830 115.700 0.026 0.000 2.481 158 S HA -0.092 4.376 4.470 -0.003 0.000 0.231 158 S C 1.604 176.209 174.600 0.007 0.000 0.996 158 S CA 1.248 59.462 58.200 0.022 0.000 0.942 158 S CB -0.587 62.619 63.200 0.010 0.000 0.768 158 S HN 0.780 nan 8.310 nan 0.000 0.520 159 S N 0.857 116.549 115.700 -0.014 0.000 2.562 159 S HA 0.275 4.743 4.470 -0.003 0.000 0.221 159 S C 0.478 175.056 174.600 -0.037 0.000 0.975 159 S CA -0.446 57.734 58.200 -0.034 0.000 0.918 159 S CB -0.625 62.537 63.200 -0.062 0.000 0.772 159 S HN 0.491 nan 8.310 nan 0.000 0.531 160 L N 2.567 123.776 121.223 -0.024 0.000 2.305 160 L HA 0.349 4.688 4.340 -0.003 0.000 0.281 160 L C 0.232 177.102 176.870 -0.001 0.000 1.085 160 L CA -0.764 54.059 54.840 -0.029 0.000 0.813 160 L CB 1.243 43.291 42.059 -0.018 0.000 1.157 160 L HN 0.018 nan 8.230 nan 0.000 0.436 161 K N 2.648 123.046 120.400 -0.003 0.000 2.098 161 K HA 0.233 4.551 4.320 -0.003 0.000 0.257 161 K C -1.726 174.879 176.600 0.009 0.000 0.999 161 K CA -1.271 55.023 56.287 0.012 0.000 0.924 161 K CB 0.865 33.373 32.500 0.013 0.000 1.028 161 K HN 0.415 nan 8.250 nan 0.000 0.466 162 P HA -0.210 nan 4.420 nan 0.000 0.216 162 P C 1.408 178.708 177.300 0.000 0.000 1.153 162 P CA 1.219 64.305 63.100 -0.024 0.000 0.858 162 P CB 0.082 31.774 31.700 -0.013 0.000 0.789 163 R N 0.819 121.351 120.500 0.053 0.000 2.091 163 R HA -0.169 4.169 4.340 -0.003 0.000 0.238 163 R C 1.945 178.320 176.300 0.125 0.000 1.136 163 R CA 1.887 58.061 56.100 0.122 0.000 0.959 163 R CB -1.206 29.168 30.300 0.123 0.000 0.856 163 R HN 0.253 nan 8.270 nan 0.000 0.437 164 E N -0.387 119.860 120.200 0.078 0.000 2.216 164 E HA -0.056 4.292 4.350 -0.003 0.000 0.192 164 E C 1.885 178.532 176.600 0.078 0.000 0.988 164 E CA 0.850 57.300 56.400 0.083 0.000 0.834 164 E CB -0.017 29.701 29.700 0.031 0.000 0.772 164 E HN 0.318 nan 8.360 nan 0.000 0.479 165 L N 0.009 121.250 121.223 0.029 0.000 2.217 165 L HA -0.123 4.215 4.340 -0.003 0.000 0.211 165 L C 2.130 178.988 176.870 -0.020 0.000 1.107 165 L CA 0.516 55.360 54.840 0.007 0.000 0.783 165 L CB -0.075 41.944 42.059 -0.068 0.000 0.919 165 L HN 0.300 nan 8.230 nan 0.000 0.442 166 c N -1.575 116.968 118.600 -0.094 0.000 2.543 166 c HA 0.200 4.768 4.570 -0.003 0.000 0.289 166 c C 0.760 174.622 174.090 -0.381 0.000 1.368 166 c CA -0.236 55.866 56.329 -0.378 0.000 1.778 166 c CB -0.054 42.081 42.510 -0.624 0.000 2.155 166 c HN 0.156 nan 8.230 nan 0.000 0.529 167 F N -0.153 119.962 119.950 0.274 0.000 2.620 167 F HA 0.527 5.052 4.527 -0.004 0.000 0.320 167 F C -2.404 173.567 175.800 0.283 0.000 1.069 167 F CA -2.579 55.611 58.000 0.317 0.000 0.953 167 F CB -0.231 38.952 39.000 0.306 0.000 1.322 167 F HN -0.192 nan 8.300 nan 0.000 0.479 168 P HA 0.059 nan 4.420 nan 0.000 0.271 168 P C 0.641 178.206 177.300 0.442 0.000 1.233 168 P CA -0.003 63.372 63.100 0.459 0.000 0.789 168 P CB 0.693 32.658 31.700 0.442 0.000 0.951 169 E N -0.276 120.154 120.200 0.383 0.000 2.097 169 E HA -0.131 4.217 4.350 -0.003 0.000 0.196 169 E C -0.202 176.509 176.600 0.186 0.000 1.000 169 E CA 1.180 57.728 56.400 0.246 0.000 0.804 169 E CB 0.002 29.812 29.700 0.184 0.000 0.740 169 E HN 0.412 nan 8.360 nan 0.000 0.454 170 T N 2.191 116.866 114.554 0.203 0.000 2.779 170 T HA 0.207 4.555 4.350 -0.003 0.000 0.280 170 T C -0.504 174.423 174.700 0.378 0.000 0.987 170 T CA -0.916 61.255 62.100 0.120 0.000 0.966 170 T CB 1.303 70.039 68.868 -0.221 0.000 0.933 170 T HN 0.148 nan 8.240 nan 0.000 0.442 171 R N 4.359 124.997 120.500 0.230 0.000 2.679 171 R HA 0.218 4.556 4.340 -0.003 0.000 0.268 171 R C -2.749 173.681 176.300 0.216 0.000 1.044 171 R CA -1.524 54.702 56.100 0.209 0.000 1.105 171 R CB -0.720 29.608 30.300 0.047 0.000 0.989 171 R HN 0.291 nan 8.270 nan 0.000 0.447 172 P HA 0.165 nan 4.420 nan 0.000 0.276 172 P C -0.851 176.105 177.300 -0.573 0.000 1.244 172 P CA -0.422 62.478 63.100 -0.333 0.000 0.801 172 P CB 1.092 32.359 31.700 -0.722 0.000 1.006 173 S N -0.001 115.249 115.700 -0.750 0.000 2.634 173 S HA 0.789 5.257 4.470 -0.003 0.000 0.296 173 S C -0.995 172.953 174.600 -1.087 0.000 1.104 173 S CA -0.618 57.133 58.200 -0.747 0.000 0.920 173 S CB 0.972 63.986 63.200 -0.312 0.000 1.111 173 S HN 0.248 nan 8.310 nan 0.000 0.493 174 F N 0.047 119.817 119.950 -0.299 0.000 2.579 174 F HA 0.653 5.178 4.527 -0.003 0.000 0.324 174 F C 0.566 176.249 175.800 -0.194 0.000 1.058 174 F CA -0.905 56.951 58.000 -0.240 0.000 0.944 174 F CB 2.109 40.954 39.000 -0.259 0.000 1.245 174 F HN 0.456 nan 8.300 nan 0.000 0.477 175 R N 2.454 122.956 120.500 0.002 0.000 2.439 175 R HA 0.716 5.054 4.340 -0.003 0.000 0.310 175 R C -1.513 174.861 176.300 0.124 0.000 0.955 175 R CA -0.534 55.478 56.100 -0.146 0.000 0.853 175 R CB 1.891 31.771 30.300 -0.699 0.000 1.171 175 R HN 0.586 nan 8.270 nan 0.000 0.449 176 I N 3.053 123.710 120.570 0.145 0.000 2.478 176 I HA 0.351 4.519 4.170 -0.003 0.000 0.287 176 I C 0.005 176.234 176.117 0.188 0.000 1.042 176 I CA -0.872 60.560 61.300 0.220 0.000 1.067 176 I CB 2.124 40.148 38.000 0.038 0.000 1.233 176 I HN 0.375 nan 8.210 nan 0.000 0.431 177 R N 4.853 125.407 120.500 0.090 0.000 2.442 177 R HA 0.121 4.459 4.340 -0.003 0.000 0.291 177 R C 0.131 176.494 176.300 0.104 0.000 1.069 177 R CA -0.403 55.708 56.100 0.018 0.000 1.022 177 R CB 0.620 30.773 30.300 -0.244 0.000 0.976 177 R HN 0.634 nan 8.270 nan 0.000 0.443 178 E N 3.604 123.867 120.200 0.105 0.000 2.442 178 E HA -0.158 4.190 4.350 -0.003 0.000 0.262 178 E C -0.406 176.247 176.600 0.089 0.000 1.004 178 E CA -0.396 56.064 56.400 0.101 0.000 0.928 178 E CB 0.311 30.062 29.700 0.086 0.000 0.937 178 E HN 0.515 nan 8.360 nan 0.000 0.446 179 N N 1.418 120.176 118.700 0.097 0.000 2.818 179 N HA -0.141 4.597 4.740 -0.003 0.000 0.250 179 N C -1.212 174.350 175.510 0.088 0.000 1.108 179 N CA 0.865 53.966 53.050 0.085 0.000 0.745 179 N CB -0.830 37.697 38.487 0.065 0.000 1.104 179 N HN 0.607 nan 8.380 nan 0.000 0.557 180 R N -0.235 120.331 120.500 0.110 0.000 2.854 180 R HA 0.556 4.894 4.340 -0.003 0.000 0.271 180 R C -2.485 173.889 176.300 0.123 0.000 0.996 180 R CA -1.626 54.551 56.100 0.128 0.000 0.961 180 R CB 0.786 31.203 30.300 0.194 0.000 1.182 180 R HN -0.133 nan 8.270 nan 0.000 0.479 181 P HA 0.062 nan 4.420 nan 0.000 0.266 181 P C -2.175 175.171 177.300 0.077 0.000 1.195 181 P CA -0.742 62.407 63.100 0.083 0.000 0.768 181 P CB -0.113 31.624 31.700 0.063 0.000 0.838 182 P HA 0.339 nan 4.420 nan 0.000 0.272 182 P C -0.027 177.297 177.300 0.041 0.000 1.240 182 P CA 0.244 63.358 63.100 0.024 0.000 0.791 182 P CB 0.780 32.478 31.700 -0.005 0.000 0.978 183 G N -0.701 108.135 108.800 0.061 0.000 2.322 183 G HA2 0.291 4.249 3.960 -0.003 0.000 0.295 183 G HA3 0.291 4.249 3.960 -0.003 0.000 0.295 183 G C -1.435 173.548 174.900 0.139 0.000 1.369 183 G CA -0.564 44.581 45.100 0.075 0.000 0.821 183 G HN 0.430 nan 8.290 nan 0.000 0.536 184 T N 1.234 115.838 114.554 0.085 0.000 2.794 184 T HA 0.435 4.783 4.350 -0.003 0.000 0.296 184 T C 0.562 175.276 174.700 0.024 0.000 0.949 184 T CA 0.611 62.702 62.100 -0.014 0.000 1.101 184 T CB 0.210 69.059 68.868 -0.033 0.000 0.905 184 T HN 0.788 nan 8.240 nan 0.000 0.516 185 F N 0.633 120.445 119.950 -0.231 0.000 2.746 185 F HA 0.558 5.083 4.527 -0.004 0.000 0.320 185 F C 0.083 175.543 175.800 -0.567 0.000 1.097 185 F CA -0.759 57.087 58.000 -0.258 0.000 1.195 185 F CB 0.265 39.221 39.000 -0.072 0.000 1.056 185 F HN 0.563 nan 8.300 nan 0.000 0.562 186 H N 0.595 118.820 119.070 -1.408 0.000 3.042 186 H HA 0.505 5.059 4.556 -0.004 0.000 0.346 186 H C -1.940 172.903 175.328 -0.809 0.000 1.294 186 H CA -0.706 54.727 56.048 -1.025 0.000 1.141 186 H CB 1.710 30.838 29.762 -1.057 0.000 1.872 186 H HN 0.102 nan 8.280 nan 0.000 0.541 187 Q N 3.771 122.995 119.800 -0.960 0.000 2.305 187 Q HA 0.220 4.558 4.340 -0.003 0.000 0.271 187 Q C -0.882 174.536 176.000 -0.969 0.000 1.046 187 Q CA -0.495 54.885 55.803 -0.705 0.000 0.798 187 Q CB 1.112 29.713 28.738 -0.229 0.000 1.286 187 Q HN 0.678 nan 8.270 nan 0.000 0.435 188 F N 1.141 120.681 119.950 -0.683 0.000 2.619 188 F HA 0.227 4.752 4.527 -0.004 0.000 0.293 188 F C 1.203 176.627 175.800 -0.626 0.000 1.119 188 F CA 0.128 57.672 58.000 -0.761 0.000 1.445 188 F CB 0.318 38.476 39.000 -1.404 0.000 1.119 188 F HN 0.338 nan 8.300 nan 0.000 0.573 189 R N 1.307 121.711 120.500 -0.161 0.000 2.490 189 R HA 0.268 4.606 4.340 -0.003 0.000 0.280 189 R C -0.860 175.515 176.300 0.125 0.000 1.077 189 R CA 0.032 56.166 56.100 0.058 0.000 1.065 189 R CB 0.155 30.530 30.300 0.125 0.000 1.003 189 R HN 0.101 nan 8.270 nan 0.000 0.470 190 L N 7.043 128.378 121.223 0.186 0.000 2.325 190 L HA 0.132 4.470 4.340 -0.003 0.000 0.284 190 L C 1.057 178.046 176.870 0.198 0.000 1.089 190 L CA -0.245 54.719 54.840 0.206 0.000 0.836 190 L CB 0.632 42.831 42.059 0.233 0.000 1.184 190 L HN 0.705 nan 8.230 nan 0.000 0.444 191 L N 4.283 125.618 121.223 0.187 0.000 2.072 191 L HA -0.056 4.282 4.340 -0.003 0.000 0.205 191 L C -0.407 176.564 176.870 0.169 0.000 1.079 191 L CA 0.972 55.906 54.840 0.158 0.000 0.752 191 L CB -1.277 40.845 42.059 0.106 0.000 0.906 191 L HN 0.523 nan 8.230 nan 0.000 0.436 192 P HA -0.118 nan 4.420 nan 0.000 0.217 192 P C 1.955 179.320 177.300 0.109 0.000 1.150 192 P CA 1.067 64.267 63.100 0.166 0.000 0.832 192 P CB 0.116 31.990 31.700 0.289 0.000 0.787 193 V N -0.036 120.018 119.914 0.233 0.000 2.358 193 V HA -0.260 3.858 4.120 -0.003 0.000 0.246 193 V C 2.686 178.857 176.094 0.128 0.000 1.047 193 V CA 1.967 64.402 62.300 0.225 0.000 1.035 193 V CB -1.288 30.680 31.823 0.242 0.000 0.658 193 V HN 0.191 nan 8.190 nan 0.000 0.452 194 Q N -0.656 119.228 119.800 0.140 0.000 2.124 194 Q HA -0.249 4.089 4.340 -0.003 0.000 0.202 194 Q C 2.139 178.210 176.000 0.118 0.000 0.977 194 Q CA 2.133 58.006 55.803 0.117 0.000 0.850 194 Q CB -0.229 28.589 28.738 0.134 0.000 0.901 194 Q HN 0.616 nan 8.270 nan 0.000 0.429 195 F N 0.422 120.357 119.950 -0.025 0.000 2.128 195 F HA -0.015 4.510 4.527 -0.004 0.000 0.295 195 F C 1.509 177.251 175.800 -0.097 0.000 1.100 195 F CA 1.182 59.148 58.000 -0.057 0.000 1.260 195 F CB 0.027 38.987 39.000 -0.066 0.000 1.009 195 F HN 0.050 nan 8.300 nan 0.000 0.476 196 L N -0.977 120.108 121.223 -0.230 0.000 2.477 196 L HA 0.026 4.364 4.340 -0.003 0.000 0.220 196 L C 0.407 177.156 176.870 -0.202 0.000 1.106 196 L CA 0.090 54.701 54.840 -0.382 0.000 0.851 196 L CB -0.024 41.693 42.059 -0.571 0.000 0.994 196 L HN 0.116 nan 8.230 nan 0.000 0.462 197 c N 0.540 119.089 118.600 -0.085 0.000 3.163 197 c HA 0.254 4.822 4.570 -0.003 0.000 0.228 197 c C -0.916 173.167 174.090 -0.012 0.000 1.593 197 c CA -0.848 55.474 56.329 -0.012 0.000 1.489 197 c CB -0.155 42.396 42.510 0.069 0.000 2.294 197 c HN 0.201 nan 8.230 nan 0.000 0.508 198 P HA -0.154 nan 4.420 nan 0.000 0.230 198 P C 1.452 178.749 177.300 -0.005 0.000 1.158 198 P CA 1.319 64.406 63.100 -0.022 0.000 0.769 198 P CB 0.196 31.866 31.700 -0.050 0.000 0.807 199 Q N 0.256 120.055 119.800 -0.002 0.000 2.435 199 Q HA 0.011 4.349 4.340 -0.003 0.000 0.207 199 Q C 0.758 176.784 176.000 0.043 0.000 0.956 199 Q CA 0.435 56.247 55.803 0.016 0.000 0.917 199 Q CB -0.699 28.047 28.738 0.013 0.000 0.997 199 Q HN 0.333 nan 8.270 nan 0.000 0.497 200 I N 3.580 124.172 120.570 0.035 0.000 2.301 200 I HA 0.086 4.254 4.170 -0.003 0.000 0.292 200 I C 0.171 176.267 176.117 -0.035 0.000 1.046 200 I CA -0.591 60.717 61.300 0.014 0.000 1.282 200 I CB 0.968 38.953 38.000 -0.025 0.000 1.409 200 I HN 0.050 nan 8.210 nan 0.000 0.484 201 S N 6.323 122.004 115.700 -0.032 0.000 2.548 201 S HA 0.578 5.046 4.470 -0.003 0.000 0.277 201 S C -0.395 174.119 174.600 -0.144 0.000 1.315 201 S CA -0.627 57.541 58.200 -0.054 0.000 1.050 201 S CB 1.420 64.608 63.200 -0.020 0.000 0.918 201 S HN 0.348 nan 8.310 nan 0.000 0.497 202 V N 2.043 121.878 119.914 -0.132 0.000 2.623 202 V HA 0.852 4.970 4.120 -0.003 0.000 0.304 202 V C 0.075 176.022 176.094 -0.245 0.000 1.054 202 V CA -0.459 61.695 62.300 -0.243 0.000 0.882 202 V CB 1.250 32.950 31.823 -0.205 0.000 1.002 202 V HN 1.294 nan 8.190 nan 0.000 0.424 203 A N 3.908 126.474 122.820 -0.423 0.000 2.515 203 A HA 0.993 5.311 4.320 -0.003 0.000 0.296 203 A C -1.894 175.357 177.584 -0.555 0.000 1.094 203 A CA -0.575 51.288 52.037 -0.290 0.000 0.718 203 A CB 1.798 20.710 19.000 -0.146 0.000 1.307 203 A HN 0.740 nan 8.150 nan 0.000 0.408 204 Y N -0.232 119.962 120.300 -0.177 0.000 2.553 204 Y HA 0.727 5.275 4.550 -0.004 0.000 0.347 204 Y C 0.345 176.121 175.900 -0.208 0.000 1.019 204 Y CA -0.666 57.248 58.100 -0.311 0.000 1.032 204 Y CB 2.390 40.495 38.460 -0.592 0.000 1.284 204 Y HN 0.968 nan 8.280 nan 0.000 0.466 205 R N 1.051 121.514 120.500 -0.060 0.000 2.734 205 R HA 0.778 5.117 4.340 -0.003 0.000 0.271 205 R C -2.332 173.934 176.300 -0.056 0.000 1.021 205 R CA -1.020 55.064 56.100 -0.026 0.000 0.893 205 R CB 1.419 31.708 30.300 -0.019 0.000 1.244 205 R HN 0.622 nan 8.270 nan 0.000 0.464 206 L N 1.933 123.136 121.223 -0.034 0.000 2.343 206 L HA 0.492 4.830 4.340 -0.003 0.000 0.275 206 L C -0.215 176.647 176.870 -0.014 0.000 1.056 206 L CA -0.991 53.814 54.840 -0.058 0.000 0.804 206 L CB 1.251 43.254 42.059 -0.093 0.000 1.203 206 L HN 0.391 nan 8.230 nan 0.000 0.440 207 L N 1.907 123.129 121.223 -0.002 0.000 2.352 207 L HA 0.371 4.709 4.340 -0.003 0.000 0.269 207 L C 0.497 177.393 176.870 0.044 0.000 1.034 207 L CA -0.500 54.354 54.840 0.024 0.000 0.806 207 L CB 1.100 43.175 42.059 0.027 0.000 1.244 207 L HN 0.722 nan 8.230 nan 0.000 0.447 208 E N 0.206 120.442 120.200 0.061 0.000 3.413 208 E HA -0.185 4.163 4.350 -0.003 0.000 0.300 208 E C 0.898 177.570 176.600 0.119 0.000 0.891 208 E CA 0.485 56.936 56.400 0.085 0.000 1.050 208 E CB -1.473 28.277 29.700 0.084 0.000 1.534 208 E HN 1.036 nan 8.360 nan 0.000 0.436 209 G N 1.144 110.012 108.800 0.114 0.000 3.088 209 G HA2 -0.029 3.929 3.960 -0.003 0.000 0.217 209 G HA3 -0.029 3.929 3.960 -0.003 0.000 0.217 209 G C 0.457 175.445 174.900 0.147 0.000 1.159 209 G CA -0.179 45.016 45.100 0.158 0.000 0.760 209 G HN 0.251 nan 8.290 nan 0.000 0.550 210 E N 0.921 121.195 120.200 0.123 0.000 2.480 210 E HA 0.222 4.570 4.350 -0.003 0.000 0.258 210 E C 1.122 177.812 176.600 0.150 0.000 0.984 210 E CA 0.364 56.836 56.400 0.120 0.000 0.930 210 E CB 0.477 30.233 29.700 0.093 0.000 0.936 210 E HN 0.469 nan 8.360 nan 0.000 0.466 211 G N 2.772 111.675 108.800 0.171 0.000 2.212 211 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.266 211 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.266 211 G C 0.199 175.292 174.900 0.322 0.000 0.978 211 G CA 0.518 45.754 45.100 0.227 0.000 0.632 211 G HN 0.480 nan 8.290 nan 0.000 0.537 212 L N 0.647 122.002 121.223 0.218 0.000 2.375 212 L HA 0.420 4.759 4.340 -0.003 0.000 0.268 212 L C -1.217 175.457 176.870 -0.328 0.000 1.058 212 L CA -2.127 52.780 54.840 0.112 0.000 0.803 212 L CB 1.386 43.573 42.059 0.214 0.000 1.212 212 L HN -0.162 nan 8.230 nan 0.000 0.451 213 P HA 0.034 nan 4.420 nan 0.000 0.258 213 P C -0.661 175.782 177.300 -1.428 0.000 1.319 213 P CA 0.553 62.568 63.100 -1.810 0.000 0.785 213 P CB -0.290 30.185 31.700 -2.041 0.000 1.252 214 F N 0.404 120.105 119.950 -0.416 0.000 2.443 214 F HA 0.515 5.041 4.527 -0.002 0.000 0.335 214 F C 1.077 176.791 175.800 -0.143 0.000 1.104 214 F CA -1.009 56.871 58.000 -0.201 0.000 1.013 214 F CB 1.788 40.727 39.000 -0.101 0.000 1.136 214 F HN -0.319 nan 8.300 nan 0.000 0.470 215 R N 1.457 121.978 120.500 0.035 0.000 2.513 215 R HA 0.604 4.942 4.340 -0.003 0.000 0.301 215 R C -1.347 174.948 176.300 -0.008 0.000 0.968 215 R CA -0.381 55.721 56.100 0.003 0.000 0.872 215 R CB 1.656 31.940 30.300 -0.026 0.000 1.177 215 R HN 0.671 nan 8.270 nan 0.000 0.444 216 S N 3.567 119.268 115.700 0.001 0.000 2.745 216 S HA 0.557 5.025 4.470 -0.003 0.000 0.283 216 S C -0.730 173.882 174.600 0.019 0.000 1.170 216 S CA -0.485 57.717 58.200 0.004 0.000 1.119 216 S CB 1.091 64.314 63.200 0.037 0.000 1.035 216 S HN 0.743 nan 8.310 nan 0.000 0.483 217 A N 5.518 128.344 122.820 0.010 0.000 2.304 217 A HA 0.747 5.065 4.320 -0.003 0.000 0.271 217 A C -2.522 175.074 177.584 0.020 0.000 1.091 217 A CA -1.537 50.508 52.037 0.013 0.000 0.812 217 A CB -0.469 18.535 19.000 0.006 0.000 1.056 217 A HN 0.645 nan 8.150 nan 0.000 0.489 218 P HA 0.079 nan 4.420 nan 0.000 0.264 218 P C -0.352 176.960 177.300 0.019 0.000 1.183 218 P CA 0.657 63.767 63.100 0.017 0.000 0.763 218 P CB 0.227 31.934 31.700 0.013 0.000 0.807 219 D N -1.194 119.219 120.400 0.023 0.000 3.059 219 D HA -0.161 4.477 4.640 -0.003 0.000 0.213 219 D C 0.125 176.447 176.300 0.037 0.000 1.144 219 D CA 1.289 55.306 54.000 0.028 0.000 0.975 219 D CB -1.302 39.509 40.800 0.018 0.000 1.125 219 D HN 0.399 nan 8.370 nan 0.000 0.412 220 S N -0.670 115.054 115.700 0.038 0.000 2.562 220 S HA 0.473 4.941 4.470 -0.003 0.000 0.275 220 S C 1.268 175.908 174.600 0.067 0.000 1.281 220 S CA -0.536 57.681 58.200 0.029 0.000 1.045 220 S CB 0.925 64.129 63.200 0.007 0.000 0.962 220 S HN 0.196 nan 8.310 nan 0.000 0.503 221 L N 3.150 124.393 121.223 0.034 0.000 2.607 221 L HA 0.343 4.681 4.340 -0.003 0.000 0.228 221 L C 0.678 177.501 176.870 -0.078 0.000 1.123 221 L CA 0.201 55.068 54.840 0.045 0.000 0.890 221 L CB -0.019 42.055 42.059 0.026 0.000 1.103 221 L HN 0.596 nan 8.230 nan 0.000 0.468 222 E N -0.056 120.062 120.200 -0.136 0.000 2.248 222 E HA 0.510 4.858 4.350 -0.003 0.000 0.272 222 E C -0.959 175.451 176.600 -0.317 0.000 1.008 222 E CA -0.609 55.619 56.400 -0.287 0.000 0.856 222 E CB 2.666 32.224 29.700 -0.236 0.000 1.120 222 E HN -0.177 nan 8.360 nan 0.000 0.397 223 V N 1.708 121.291 119.914 -0.552 0.000 2.604 223 V HA 0.442 4.560 4.120 -0.003 0.000 0.305 223 V C -0.349 175.360 176.094 -0.641 0.000 1.043 223 V CA -0.606 61.345 62.300 -0.581 0.000 0.888 223 V CB 1.625 32.950 31.823 -0.830 0.000 0.995 223 V HN 0.832 nan 8.190 nan 0.000 0.429 224 S N 1.599 117.172 115.700 -0.213 0.000 2.595 224 S HA 0.788 5.256 4.470 -0.003 0.000 0.281 224 S C -0.325 174.421 174.600 0.242 0.000 1.117 224 S CA -0.593 57.626 58.200 0.032 0.000 0.873 224 S CB 2.030 65.218 63.200 -0.019 0.000 1.108 224 S HN 0.914 nan 8.310 nan 0.000 0.477 225 T N -0.591 114.090 114.554 0.212 0.000 2.899 225 T HA 0.534 4.882 4.350 -0.003 0.000 0.284 225 T C 0.632 175.191 174.700 -0.235 0.000 1.004 225 T CA -0.862 61.117 62.100 -0.202 0.000 1.043 225 T CB 1.127 69.788 68.868 -0.344 0.000 1.013 225 T HN 0.713 nan 8.240 nan 0.000 0.518 226 R N -0.015 120.209 120.500 -0.459 0.000 2.225 226 R HA 0.281 4.619 4.340 -0.003 0.000 0.194 226 R C -0.424 175.880 176.300 0.007 0.000 0.957 226 R CA 0.043 55.999 56.100 -0.241 0.000 1.042 226 R CB 0.409 30.497 30.300 -0.354 0.000 1.004 226 R HN 0.831 nan 8.270 nan 0.000 0.509 227 W N -2.006 119.233 121.300 -0.101 0.000 3.025 227 W HA 0.687 5.346 4.660 -0.003 0.000 0.343 227 W C -1.366 175.116 176.519 -0.061 0.000 1.246 227 W CA -1.824 55.484 57.345 -0.062 0.000 1.178 227 W CB 0.165 29.593 29.460 -0.052 0.000 1.463 227 W HN -0.225 nan 8.180 nan 0.000 0.578 228 A N 2.255 125.225 122.820 0.249 0.000 2.531 228 A HA 0.458 4.776 4.320 -0.003 0.000 0.236 228 A C -0.163 177.542 177.584 0.201 0.000 1.062 228 A CA 0.015 52.150 52.037 0.164 0.000 0.760 228 A CB -0.068 19.018 19.000 0.143 0.000 0.995 228 A HN 0.711 nan 8.150 nan 0.000 0.501 229 L N 0.830 122.125 121.223 0.119 0.000 2.448 229 L HA 0.577 4.915 4.340 -0.003 0.000 0.258 229 L C -0.130 176.839 176.870 0.165 0.000 1.104 229 L CA -0.555 54.375 54.840 0.150 0.000 0.800 229 L CB 1.048 43.188 42.059 0.137 0.000 1.241 229 L HN 0.863 nan 8.230 nan 0.000 0.472 230 D N -1.117 119.387 120.400 0.174 0.000 2.764 230 D HA 0.221 4.859 4.640 -0.003 0.000 0.227 230 D C 0.257 176.613 176.300 0.094 0.000 1.347 230 D CA -0.584 53.489 54.000 0.121 0.000 0.953 230 D CB 1.239 42.108 40.800 0.113 0.000 1.476 230 D HN 0.331 nan 8.370 nan 0.000 0.585 231 R N 1.925 122.462 120.500 0.062 0.000 2.193 231 R HA -0.042 4.296 4.340 -0.003 0.000 0.229 231 R C 1.935 178.242 176.300 0.011 0.000 1.110 231 R CA 1.726 57.841 56.100 0.026 0.000 0.988 231 R CB -0.062 30.242 30.300 0.005 0.000 0.871 231 R HN 0.676 nan 8.270 nan 0.000 0.458 232 E N 0.792 121.006 120.200 0.023 0.000 2.106 232 E HA -0.222 4.126 4.350 -0.003 0.000 0.192 232 E C 2.064 178.675 176.600 0.019 0.000 0.984 232 E CA 1.616 58.025 56.400 0.016 0.000 0.806 232 E CB -0.849 28.862 29.700 0.019 0.000 0.750 232 E HN 0.642 nan 8.360 nan 0.000 0.458 233 Q N -0.073 119.750 119.800 0.040 0.000 2.020 233 Q HA 0.154 4.492 4.340 -0.003 0.000 0.198 233 Q C 1.540 177.546 176.000 0.010 0.000 0.974 233 Q CA 1.259 57.090 55.803 0.046 0.000 0.829 233 Q CB 0.168 28.963 28.738 0.095 0.000 0.894 233 Q HN 0.382 nan 8.270 nan 0.000 0.433 234 R N -1.114 119.373 120.500 -0.021 0.000 2.548 234 R HA 0.376 4.714 4.340 -0.003 0.000 0.280 234 R C -0.219 175.974 176.300 -0.179 0.000 1.061 234 R CA -0.263 55.730 56.100 -0.179 0.000 0.915 234 R CB 1.387 31.406 30.300 -0.469 0.000 1.210 234 R HN 0.507 nan 8.270 nan 0.000 0.442 235 E N 1.434 121.531 120.200 -0.173 0.000 2.276 235 E HA 0.044 4.392 4.350 -0.003 0.000 0.193 235 E C -0.024 176.502 176.600 -0.123 0.000 0.983 235 E CA 0.853 57.185 56.400 -0.113 0.000 0.861 235 E CB 0.687 30.332 29.700 -0.092 0.000 0.817 235 E HN 0.522 nan 8.360 nan 0.000 0.485 236 K N 0.318 120.586 120.400 -0.219 0.000 2.501 236 K HA 0.489 4.807 4.320 -0.003 0.000 0.252 236 K C -1.719 174.721 176.600 -0.266 0.000 0.934 236 K CA -0.632 55.576 56.287 -0.131 0.000 0.797 236 K CB 0.763 33.216 32.500 -0.077 0.000 1.270 236 K HN 0.054 nan 8.250 nan 0.000 0.431 237 Y N 0.397 120.735 120.300 0.063 0.000 2.485 237 Y HA 0.575 5.122 4.550 -0.004 0.000 0.345 237 Y C 0.387 176.292 175.900 0.007 0.000 0.998 237 Y CA -0.859 57.280 58.100 0.065 0.000 1.059 237 Y CB 2.697 41.221 38.460 0.105 0.000 1.234 237 Y HN 0.653 nan 8.280 nan 0.000 0.461 238 E N 3.760 124.068 120.200 0.180 0.000 2.518 238 E HA 0.315 4.663 4.350 -0.003 0.000 0.240 238 E C -1.031 175.652 176.600 0.138 0.000 0.996 238 E CA -0.113 56.359 56.400 0.119 0.000 0.768 238 E CB 0.941 30.686 29.700 0.074 0.000 1.329 238 E HN 0.606 nan 8.360 nan 0.000 0.408 239 L N 0.944 122.264 121.223 0.161 0.000 2.567 239 L HA 0.522 4.860 4.340 -0.003 0.000 0.238 239 L C 0.278 177.237 176.870 0.149 0.000 1.168 239 L CA -0.897 54.029 54.840 0.142 0.000 0.817 239 L CB 0.753 42.866 42.059 0.090 0.000 1.409 239 L HN 0.105 nan 8.230 nan 0.000 0.502 240 V N 0.183 120.149 119.914 0.087 0.000 2.444 240 V HA 0.502 4.620 4.120 -0.003 0.000 0.294 240 V C 0.091 176.200 176.094 0.025 0.000 1.022 240 V CA -0.698 61.642 62.300 0.067 0.000 0.850 240 V CB 1.461 33.311 31.823 0.045 0.000 0.992 240 V HN 0.804 nan 8.190 nan 0.000 0.426 241 A N 4.863 127.707 122.820 0.041 0.000 2.301 241 A HA 0.792 5.110 4.320 -0.003 0.000 0.298 241 A C -0.534 177.105 177.584 0.091 0.000 1.185 241 A CA -0.387 51.661 52.037 0.017 0.000 0.830 241 A CB 0.924 20.024 19.000 0.166 0.000 1.112 241 A HN 0.724 nan 8.150 nan 0.000 0.508 242 V N 2.278 122.238 119.914 0.075 0.000 2.444 242 V HA 0.385 4.503 4.120 -0.003 0.000 0.294 242 V C -0.247 175.847 176.094 0.000 0.000 1.022 242 V CA -0.674 61.680 62.300 0.091 0.000 0.850 242 V CB 1.160 32.984 31.823 0.002 0.000 0.992 242 V HN 1.049 nan 8.190 nan 0.000 0.426 243 c N 4.493 123.073 118.600 -0.034 0.000 2.351 243 c HA 0.790 5.358 4.570 -0.003 0.000 0.326 243 c C 0.474 174.343 174.090 -0.367 0.000 1.272 243 c CA 0.053 56.068 56.329 -0.524 0.000 1.650 243 c CB 0.724 42.765 42.510 -0.782 0.000 2.257 243 c HN 0.941 nan 8.230 nan 0.000 0.505 244 T N 5.469 119.772 114.554 -0.418 0.000 2.770 244 T HA 0.484 4.832 4.350 -0.003 0.000 0.283 244 T C -0.374 174.148 174.700 -0.297 0.000 0.988 244 T CA -0.272 61.675 62.100 -0.257 0.000 0.957 244 T CB 1.193 69.954 68.868 -0.178 0.000 0.930 244 T HN 0.599 nan 8.240 nan 0.000 0.443 245 V N 5.829 125.590 119.914 -0.254 0.000 2.532 245 V HA 0.482 4.600 4.120 -0.003 0.000 0.295 245 V C 0.142 176.093 176.094 -0.239 0.000 1.041 245 V CA -0.445 61.649 62.300 -0.344 0.000 0.926 245 V CB 0.623 32.207 31.823 -0.398 0.000 0.992 245 V HN 0.993 nan 8.190 nan 0.000 0.457 251 E N 1.123 121.346 120.200 0.039 0.000 2.413 251 E HA 0.292 4.640 4.350 -0.003 0.000 0.263 251 E C -0.808 175.820 176.600 0.047 0.000 1.015 251 E CA 0.286 56.718 56.400 0.053 0.000 0.916 251 E CB 0.668 30.376 29.700 0.013 0.000 0.947 251 E HN 0.562 nan 8.360 nan 0.000 0.440 252 E N 1.124 121.351 120.200 0.045 0.000 2.293 252 E HA 0.422 4.770 4.350 -0.003 0.000 0.270 252 E C -1.346 175.240 176.600 -0.023 0.000 0.879 252 E CA -0.726 55.686 56.400 0.021 0.000 0.756 252 E CB 2.444 32.172 29.700 0.046 0.000 1.208 252 E HN 0.112 nan 8.360 nan 0.000 0.428 253 V N 2.344 122.249 119.914 -0.015 0.000 2.680 253 V HA 0.458 4.576 4.120 -0.003 0.000 0.309 253 V C -0.597 175.506 176.094 0.016 0.000 1.052 253 V CA -0.729 61.557 62.300 -0.023 0.000 0.908 253 V CB 2.000 33.813 31.823 -0.017 0.000 1.001 253 V HN 0.406 nan 8.190 nan 0.000 0.431 254 V N 5.445 125.385 119.914 0.044 0.000 2.656 254 V HA 0.583 4.701 4.120 -0.003 0.000 0.307 254 V C -0.341 175.893 176.094 0.233 0.000 1.051 254 V CA -0.492 61.892 62.300 0.140 0.000 0.893 254 V CB 1.996 33.937 31.823 0.196 0.000 0.999 254 V HN 0.829 nan 8.190 nan 0.000 0.426 255 M N 5.121 124.822 119.600 0.169 0.000 2.465 255 M HA 0.822 5.300 4.480 -0.003 0.000 0.316 255 M C -0.952 175.358 176.300 0.017 0.000 1.121 255 M CA -0.932 54.437 55.300 0.116 0.000 0.934 255 M CB 2.263 34.899 32.600 0.060 0.000 1.692 255 M HN 0.563 nan 8.290 nan 0.000 0.444 256 V N 0.000 119.834 119.914 -0.134 0.000 3.049 256 V HA 0.761 4.879 4.120 -0.003 0.000 0.309 256 V C -3.088 172.956 176.094 -0.085 0.000 1.148 256 V CA -2.284 59.904 62.300 -0.186 0.000 0.990 256 V CB 1.800 33.362 31.823 -0.435 0.000 1.039 256 V HN 0.592 nan 8.190 nan 0.000 0.430 257 P HA 0.342 nan 4.420 nan 0.000 0.272 257 P C -1.236 176.147 177.300 0.139 0.000 1.230 257 P CA 0.171 63.303 63.100 0.054 0.000 0.788 257 P CB 0.209 31.926 31.700 0.028 0.000 0.949 258 F N 2.868 122.821 119.950 0.005 0.000 2.686 258 F HA 0.421 4.946 4.527 -0.004 0.000 0.365 258 F C -2.730 173.100 175.800 0.049 0.000 1.196 258 F CA -2.799 55.233 58.000 0.053 0.000 1.198 258 F CB 1.111 40.138 39.000 0.044 0.000 1.454 258 F HN 0.109 nan 8.300 nan 0.000 0.539 259 P HA 0.435 nan 4.420 nan 0.000 0.288 259 P C -1.298 175.950 177.300 -0.087 0.000 1.267 259 P CA -0.463 62.597 63.100 -0.067 0.000 0.815 259 P CB 2.183 33.851 31.700 -0.053 0.000 0.989 260 V N 2.471 122.378 119.914 -0.012 0.000 2.525 260 V HA 0.359 4.477 4.120 -0.003 0.000 0.299 260 V C -0.098 176.079 176.094 0.138 0.000 1.034 260 V CA -0.363 61.960 62.300 0.039 0.000 0.863 260 V CB 1.933 33.725 31.823 -0.052 0.000 0.999 260 V HN 0.456 nan 8.190 nan 0.000 0.423 261 T N 4.126 118.755 114.554 0.125 0.000 2.767 261 T HA 0.455 4.803 4.350 -0.003 0.000 0.284 261 T C -0.041 174.805 174.700 0.244 0.000 0.973 261 T CA -0.338 61.849 62.100 0.145 0.000 0.996 261 T CB 1.506 70.456 68.868 0.137 0.000 0.927 261 T HN 0.381 nan 8.240 nan 0.000 0.456 262 V N 4.963 124.984 119.914 0.178 0.000 2.427 262 V HA 0.240 4.358 4.120 -0.003 0.000 0.268 262 V C -0.334 175.839 176.094 0.132 0.000 1.046 262 V CA -0.590 61.826 62.300 0.192 0.000 0.970 262 V CB -0.664 31.253 31.823 0.157 0.000 1.001 262 V HN 0.773 nan 8.190 nan 0.000 0.476 263 Y N 1.966 122.264 120.300 -0.003 0.000 2.374 263 Y HA 0.283 4.831 4.550 -0.004 0.000 0.322 263 Y C 0.856 176.753 175.900 -0.005 0.000 1.275 263 Y CA -0.545 57.543 58.100 -0.020 0.000 1.307 263 Y CB 0.972 39.427 38.460 -0.008 0.000 1.282 263 Y HN 0.637 nan 8.280 nan 0.000 0.509 264 D N 1.079 121.529 120.400 0.084 0.000 2.443 264 D HA -0.052 4.586 4.640 -0.003 0.000 0.239 264 D C 0.680 177.028 176.300 0.080 0.000 1.136 264 D CA 0.342 54.378 54.000 0.059 0.000 0.879 264 D CB 0.796 41.620 40.800 0.040 0.000 1.195 264 D HN 0.591 nan 8.370 nan 0.000 0.443 265 E N 1.876 122.104 120.200 0.045 0.000 2.273 265 E HA -0.217 4.131 4.350 -0.003 0.000 0.198 265 E C 0.387 176.994 176.600 0.012 0.000 1.002 265 E CA 1.010 57.425 56.400 0.023 0.000 0.828 265 E CB 0.131 29.848 29.700 0.028 0.000 0.747 265 E HN 0.519 nan 8.360 nan 0.000 0.491 266 D N -0.007 120.413 120.400 0.033 0.000 2.504 266 D HA -0.008 4.630 4.640 -0.003 0.000 0.276 266 D C 0.140 176.471 176.300 0.052 0.000 1.073 266 D CA -0.006 54.009 54.000 0.026 0.000 0.905 266 D CB 0.184 40.996 40.800 0.020 0.000 1.350 266 D HN -0.035 nan 8.370 nan 0.000 0.496 267 D N 0.257 120.711 120.400 0.091 0.000 2.382 267 D HA 0.126 4.764 4.640 -0.003 0.000 0.245 267 D C 0.779 177.234 176.300 0.258 0.000 1.120 267 D CA 0.304 54.376 54.000 0.121 0.000 0.890 267 D CB 1.476 42.321 40.800 0.074 0.000 1.201 267 D HN -0.279 nan 8.370 nan 0.000 0.433 268 S N 1.044 116.886 115.700 0.237 0.000 2.503 268 S HA 0.255 4.723 4.470 -0.003 0.000 0.215 268 S C 0.462 175.319 174.600 0.427 0.000 1.003 268 S CA -0.104 58.303 58.200 0.346 0.000 0.910 268 S CB 0.158 63.463 63.200 0.175 0.000 0.790 268 S HN 0.650 nan 8.310 nan 0.000 0.514 269 A N 3.683 126.649 122.820 0.244 0.000 2.425 269 A HA 0.462 4.780 4.320 -0.003 0.000 0.249 269 A C -2.262 175.395 177.584 0.122 0.000 1.084 269 A CA -1.180 50.930 52.037 0.121 0.000 0.781 269 A CB -0.213 18.787 19.000 -0.001 0.000 1.019 269 A HN 0.167 nan 8.150 nan 0.000 0.490 270 P HA 0.161 nan 4.420 nan 0.000 0.271 270 P C -0.560 176.622 177.300 -0.196 0.000 1.218 270 P CA -0.047 63.041 63.100 -0.019 0.000 0.780 270 P CB 0.689 32.351 31.700 -0.062 0.000 0.901 271 E N 1.561 121.622 120.200 -0.232 0.000 2.277 271 E HA 0.238 4.586 4.350 -0.003 0.000 0.274 271 E C 0.041 176.512 176.600 -0.216 0.000 1.022 271 E CA -0.641 55.534 56.400 -0.375 0.000 0.853 271 E CB 0.411 29.811 29.700 -0.500 0.000 1.086 271 E HN 0.311 nan 8.360 nan 0.000 0.397 272 F N 1.519 121.405 119.950 -0.106 0.000 2.628 272 F HA -0.030 4.495 4.527 -0.003 0.000 0.362 272 F C 1.194 176.942 175.800 -0.086 0.000 1.148 272 F CA 0.673 58.622 58.000 -0.085 0.000 1.352 272 F CB 0.181 39.136 39.000 -0.076 0.000 1.081 272 F HN 0.238 nan 8.300 nan 0.000 0.605 273 E N 2.267 122.559 120.200 0.152 0.000 2.248 273 E HA 0.344 4.692 4.350 -0.003 0.000 0.267 273 E C -0.695 175.911 176.600 0.011 0.000 0.877 273 E CA -1.005 55.422 56.400 0.044 0.000 0.759 273 E CB 1.832 31.531 29.700 -0.003 0.000 1.182 273 E HN 0.498 nan 8.360 nan 0.000 0.418 274 N N 0.000 118.693 118.700 -0.011 0.000 1.763 274 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 274 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 274 N CB 0.000 38.464 38.487 -0.039 0.000 1.341 274 N HN 0.000 nan 8.380 nan 0.000 0.667