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 2cb6_1_H DATA FIRST_RESID 37 DATA SEQUENCE DNTWIQAASX XXXXXXXSLL YQLISTRIPS FASPNGLHMR EQTIDSNTGQ DATA SEQUENCE IQIDNEHRLL RWDRRPPNDI FLNGFIPRVT NQNLSPVEDT HLLNYLRTNS DATA SEQUENCE PSIFVSTTRA RYNNLGLEIT PWTPHSANNN IIYRYEIFAP GGIDINASFS DATA SEQUENCE RNHNPFPNQD EITFPGGIRP EFIRSTYEYH NGEIVRIWIN PNFINPSTLN DATA SEQUENCE DVSGPSNISK VFWHENHSEG NNMDSKGFIL DLDYNQDFDM FAPNGEIPNN DATA SEQUENCE NLL 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 37 D HA 0.000 nan 4.640 nan 0.000 0.175 37 D C 0.000 176.390 176.300 0.150 0.000 2.045 37 D CA 0.000 54.030 54.000 0.050 0.000 0.868 37 D CB 0.000 40.827 40.800 0.045 0.000 0.688 38 N N -0.485 118.319 118.700 0.174 0.000 2.521 38 N HA -0.082 4.658 4.740 0.000 0.000 0.188 38 N C 0.617 176.264 175.510 0.228 0.000 1.146 38 N CA 0.740 53.946 53.050 0.259 0.000 0.893 38 N CB -0.612 37.939 38.487 0.106 0.000 0.975 38 N HN 0.447 nan 8.380 nan 0.000 0.451 39 T N 0.758 115.431 114.554 0.199 0.000 2.795 39 T HA -0.171 4.179 4.350 0.000 0.000 0.266 39 T C 1.267 176.079 174.700 0.187 0.000 1.056 39 T CA 1.641 63.829 62.100 0.146 0.000 1.141 39 T CB -0.528 68.409 68.868 0.116 0.000 0.840 39 T HN 0.670 nan 8.240 nan 0.000 0.493 40 W N 2.614 123.912 121.300 -0.004 0.000 2.611 40 W HA 0.178 4.838 4.660 0.000 0.000 0.251 40 W C 0.834 177.368 176.519 0.024 0.000 1.265 40 W CA 0.155 57.502 57.345 0.003 0.000 1.295 40 W CB -0.909 28.559 29.460 0.013 0.000 1.129 40 W HN 0.447 nan 8.180 nan 0.000 0.630 41 I N -1.392 118.920 120.570 -0.430 0.000 2.860 41 I HA 0.330 4.500 4.170 0.000 0.000 0.331 41 I C 0.962 176.944 176.117 -0.226 0.000 1.447 41 I CA -0.489 60.543 61.300 -0.448 0.000 0.847 41 I CB 0.343 37.847 38.000 -0.826 0.000 1.938 41 I HN -0.289 nan 8.210 nan 0.000 0.564 42 Q N 1.681 121.411 119.800 -0.116 0.000 2.398 42 Q HA 0.296 4.637 4.340 0.000 0.000 0.204 42 Q C 2.128 178.060 176.000 -0.115 0.000 0.932 42 Q CA 1.489 57.248 55.803 -0.073 0.000 0.916 42 Q CB 0.412 29.133 28.738 -0.029 0.000 1.024 42 Q HN 0.802 nan 8.270 nan 0.000 0.504 43 A N -0.064 122.635 122.820 -0.200 0.000 2.169 43 A HA 0.422 4.742 4.320 0.000 0.000 0.212 43 A C 1.000 178.509 177.584 -0.126 0.000 1.153 43 A CA 0.410 52.225 52.037 -0.370 0.000 0.756 43 A CB -0.413 18.278 19.000 -0.516 0.000 0.813 43 A HN 0.271 nan 8.150 nan 0.000 0.471 44 A N 1.261 124.033 122.820 -0.079 0.000 2.584 44 A HA 0.385 4.706 4.320 0.000 0.000 0.239 44 A C 1.075 178.641 177.584 -0.029 0.000 1.043 44 A CA 0.557 52.554 52.037 -0.066 0.000 0.756 44 A CB -0.294 18.633 19.000 -0.121 0.000 0.963 44 A HN 1.110 nan 8.150 nan 0.000 0.511 55 L N 3.051 124.370 121.223 0.160 0.000 1.990 55 L HA 0.110 4.450 4.340 0.000 0.000 0.213 55 L C 2.173 179.140 176.870 0.162 0.000 1.072 55 L CA 2.556 57.470 54.840 0.123 0.000 0.755 55 L CB -0.874 41.236 42.059 0.085 0.000 0.889 55 L HN 0.602 nan 8.230 nan 0.000 0.432 56 L N -1.162 120.188 121.223 0.210 0.000 1.990 56 L HA -0.297 4.043 4.340 0.000 0.000 0.213 56 L C 2.431 179.535 176.870 0.390 0.000 1.072 56 L CA 2.301 57.297 54.840 0.260 0.000 0.755 56 L CB -1.258 40.941 42.059 0.233 0.000 0.889 56 L HN 0.525 nan 8.230 nan 0.000 0.432 57 Y N -0.184 120.370 120.300 0.423 0.000 2.114 57 Y HA -0.341 4.209 4.550 0.000 0.000 0.282 57 Y C 2.584 178.490 175.900 0.010 0.000 1.165 57 Y CA 2.282 60.431 58.100 0.082 0.000 1.148 57 Y CB -0.226 38.010 38.460 -0.373 0.000 0.972 57 Y HN 0.353 nan 8.280 nan 0.000 0.504 58 Q N -0.334 119.513 119.800 0.078 0.000 2.046 58 Q HA -0.166 4.174 4.340 0.000 0.000 0.200 58 Q C 2.401 178.386 176.000 -0.025 0.000 0.975 58 Q CA 1.471 57.272 55.803 -0.004 0.000 0.836 58 Q CB -1.007 27.772 28.738 0.068 0.000 0.896 58 Q HN 0.533 nan 8.270 nan 0.000 0.428 59 L N 0.683 121.929 121.223 0.039 0.000 2.013 59 L HA -0.182 4.158 4.340 0.000 0.000 0.212 59 L C 2.169 179.061 176.870 0.035 0.000 1.073 59 L CA 1.528 56.394 54.840 0.044 0.000 0.753 59 L CB -0.626 41.475 42.059 0.069 0.000 0.890 59 L HN 0.144 nan 8.230 nan 0.000 0.432 60 I N -1.191 119.398 120.570 0.031 0.000 2.142 60 I HA -0.318 3.852 4.170 0.000 0.000 0.240 60 I C 2.553 178.607 176.117 -0.104 0.000 1.078 60 I CA 1.627 62.938 61.300 0.018 0.000 1.343 60 I CB -0.434 37.617 38.000 0.086 0.000 1.046 60 I HN 0.441 nan 8.210 nan 0.000 0.405 61 S N -0.202 115.312 115.700 -0.310 0.000 2.357 61 S HA -0.174 4.296 4.470 0.000 0.000 0.221 61 S C 2.116 176.609 174.600 -0.178 0.000 1.031 61 S CA 1.271 59.266 58.200 -0.342 0.000 0.982 61 S CB -1.400 61.435 63.200 -0.610 0.000 0.853 61 S HN 0.569 nan 8.310 nan 0.000 0.458 62 T N 0.278 114.754 114.554 -0.130 0.000 3.026 62 T HA -0.053 4.297 4.350 0.000 0.000 0.271 62 T C 1.289 175.968 174.700 -0.035 0.000 1.149 62 T CA 0.820 62.880 62.100 -0.067 0.000 1.088 62 T CB -0.592 68.253 68.868 -0.038 0.000 0.857 62 T HN 0.483 nan 8.240 nan 0.000 0.551 63 R N 0.526 121.017 120.500 -0.015 0.000 2.633 63 R HA 0.445 4.785 4.340 0.000 0.000 0.348 63 R C -0.365 175.965 176.300 0.050 0.000 1.100 63 R CA -0.155 55.970 56.100 0.042 0.000 1.068 63 R CB 0.334 30.697 30.300 0.105 0.000 1.351 63 R HN 0.474 nan 8.270 nan 0.000 0.575 64 I N 2.491 123.044 120.570 -0.028 0.000 2.418 64 I HA 0.363 4.533 4.170 0.000 0.000 0.287 64 I C -2.214 173.816 176.117 -0.145 0.000 1.008 64 I CA -2.311 58.954 61.300 -0.059 0.000 1.104 64 I CB 1.891 39.841 38.000 -0.083 0.000 1.264 64 I HN -0.204 nan 8.210 nan 0.000 0.438 65 P HA 0.302 nan 4.420 nan 0.000 0.279 65 P C 0.508 177.501 177.300 -0.512 0.000 1.252 65 P CA -0.417 62.431 63.100 -0.419 0.000 0.811 65 P CB 1.430 32.709 31.700 -0.700 0.000 1.035 66 S N 0.604 116.090 115.700 -0.357 0.000 2.353 66 S HA -0.173 4.297 4.470 0.000 0.000 0.222 66 S C 1.635 176.110 174.600 -0.209 0.000 1.035 66 S CA 1.806 59.879 58.200 -0.212 0.000 1.025 66 S CB -1.046 62.115 63.200 -0.065 0.000 0.902 66 S HN 0.679 nan 8.310 nan 0.000 0.440 67 F N 1.720 121.687 119.950 0.028 0.000 2.373 67 F HA 0.140 4.668 4.527 0.000 0.000 0.300 67 F C 2.037 177.870 175.800 0.055 0.000 1.080 67 F CA 0.221 58.239 58.000 0.031 0.000 1.417 67 F CB -1.017 37.996 39.000 0.023 0.000 1.070 67 F HN 0.147 nan 8.300 nan 0.000 0.546 68 A N 0.531 123.052 122.820 -0.498 0.000 1.840 68 A HA 0.092 4.412 4.320 0.000 0.000 0.214 68 A C 1.239 178.866 177.584 0.072 0.000 1.198 68 A CA 1.155 53.118 52.037 -0.124 0.000 0.608 68 A CB -1.041 17.817 19.000 -0.236 0.000 0.839 68 A HN 0.421 nan 8.150 nan 0.000 0.443 69 S N -1.261 114.402 115.700 -0.061 0.000 2.756 69 S HA 0.517 4.987 4.470 0.000 0.000 0.303 69 S C -2.036 172.516 174.600 -0.080 0.000 1.135 69 S CA -1.112 57.041 58.200 -0.078 0.000 1.066 69 S CB 2.165 65.211 63.200 -0.257 0.000 1.008 69 S HN 0.189 nan 8.310 nan 0.000 0.482 70 P HA -0.074 nan 4.420 nan 0.000 0.213 70 P C 0.822 178.109 177.300 -0.023 0.000 1.170 70 P CA 1.220 64.312 63.100 -0.013 0.000 0.889 70 P CB 0.001 31.711 31.700 0.017 0.000 0.782 71 N N -0.404 118.296 118.700 -0.001 0.000 2.457 71 N HA 0.066 4.806 4.740 0.000 0.000 0.180 71 N C 1.309 176.796 175.510 -0.038 0.000 1.050 71 N CA 1.371 54.442 53.050 0.035 0.000 0.906 71 N CB 0.050 38.621 38.487 0.140 0.000 0.968 71 N HN 0.302 nan 8.380 nan 0.000 0.445 72 G N 0.582 109.314 108.800 -0.114 0.000 2.483 72 G HA2 -0.181 3.779 3.960 0.000 0.000 0.521 72 G HA3 -0.181 3.779 3.960 0.000 0.000 0.521 72 G C -1.000 173.716 174.900 -0.308 0.000 1.278 72 G CA -0.838 44.130 45.100 -0.219 0.000 0.965 72 G HN 0.097 nan 8.290 nan 0.000 0.504 73 L N 1.459 122.476 121.223 -0.344 0.000 2.342 73 L HA 0.377 4.717 4.340 0.000 0.000 0.285 73 L C 0.216 176.880 176.870 -0.343 0.000 1.095 73 L CA -0.342 54.304 54.840 -0.324 0.000 0.843 73 L CB 0.313 42.211 42.059 -0.269 0.000 1.201 73 L HN 0.530 nan 8.230 nan 0.000 0.445 74 H N 3.393 122.379 119.070 -0.140 0.000 2.519 74 H HA 0.376 4.932 4.556 0.000 0.000 0.316 74 H C 0.035 175.327 175.328 -0.061 0.000 1.065 74 H CA -0.686 55.310 56.048 -0.087 0.000 1.264 74 H CB 1.258 30.970 29.762 -0.084 0.000 1.413 74 H HN 0.379 nan 8.280 nan 0.000 0.465 75 M N 1.662 121.301 119.600 0.066 0.000 2.283 75 M HA 0.304 4.784 4.480 0.000 0.000 0.314 75 M C 0.782 177.126 176.300 0.073 0.000 1.153 75 M CA -0.285 55.055 55.300 0.065 0.000 1.084 75 M CB 0.640 33.291 32.600 0.085 0.000 1.468 75 M HN 0.582 nan 8.290 nan 0.000 0.474 76 R N 0.566 121.099 120.500 0.055 0.000 2.738 76 R HA 0.203 4.543 4.340 0.000 0.000 0.268 76 R C -0.291 176.077 176.300 0.114 0.000 1.062 76 R CA 0.009 56.157 56.100 0.081 0.000 1.158 76 R CB 0.599 30.952 30.300 0.089 0.000 1.046 76 R HN 0.584 nan 8.270 nan 0.000 0.493 77 E N 0.672 120.962 120.200 0.150 0.000 2.281 77 E HA 0.104 4.454 4.350 0.000 0.000 0.262 77 E C -0.702 176.020 176.600 0.204 0.000 0.933 77 E CA -0.641 55.846 56.400 0.144 0.000 0.809 77 E CB 1.603 31.369 29.700 0.110 0.000 1.242 77 E HN 0.394 nan 8.360 nan 0.000 0.418 78 Q N -0.036 119.822 119.800 0.097 0.000 2.435 78 Q HA -0.216 4.124 4.340 0.000 0.000 0.286 78 Q C 0.511 176.356 176.000 -0.259 0.000 1.229 78 Q CA 0.844 56.659 55.803 0.019 0.000 0.884 78 Q CB -1.731 27.075 28.738 0.114 0.000 1.245 78 Q HN 0.736 nan 8.270 nan 0.000 0.488 79 T N -2.423 112.010 114.554 -0.203 0.000 3.160 79 T HA 0.292 4.642 4.350 0.000 0.000 0.257 79 T C 0.868 175.475 174.700 -0.155 0.000 1.147 79 T CA 0.746 62.672 62.100 -0.291 0.000 1.064 79 T CB -0.417 68.444 68.868 -0.012 0.000 0.949 79 T HN 0.526 nan 8.240 nan 0.000 0.526 80 I N -3.530 116.978 120.570 -0.103 0.000 2.994 80 I HA 0.568 4.738 4.170 0.000 0.000 0.306 80 I C -1.516 174.581 176.117 -0.034 0.000 1.195 80 I CA -1.341 59.934 61.300 -0.041 0.000 1.001 80 I CB 1.991 39.991 38.000 0.001 0.000 1.244 80 I HN -0.291 nan 8.210 nan 0.000 0.437 81 D N 2.620 123.011 120.400 -0.016 0.000 2.383 81 D HA 0.098 4.738 4.640 0.000 0.000 0.252 81 D C 1.201 177.502 176.300 0.001 0.000 1.166 81 D CA 0.278 54.275 54.000 -0.005 0.000 0.879 81 D CB 1.644 42.443 40.800 -0.002 0.000 1.164 81 D HN 0.747 nan 8.370 nan 0.000 0.462 82 S N 2.743 118.446 115.700 0.005 0.000 2.500 82 S HA -0.144 4.326 4.470 0.000 0.000 0.239 82 S C 1.065 175.669 174.600 0.006 0.000 0.989 82 S CA 0.727 58.931 58.200 0.007 0.000 0.951 82 S CB -0.029 63.177 63.200 0.010 0.000 0.759 82 S HN 0.494 nan 8.310 nan 0.000 0.523 83 N N 1.589 120.292 118.700 0.005 0.000 2.400 83 N HA 0.034 4.774 4.740 0.000 0.000 0.228 83 N C 1.888 177.399 175.510 0.003 0.000 1.023 83 N CA 0.988 54.040 53.050 0.004 0.000 1.150 83 N CB -0.764 37.726 38.487 0.004 0.000 1.452 83 N HN 0.418 nan 8.380 nan 0.000 0.605 84 T N -1.327 113.228 114.554 0.001 0.000 2.969 84 T HA -0.032 4.318 4.350 0.000 0.000 0.271 84 T C 1.630 176.330 174.700 -0.000 0.000 1.127 84 T CA 1.515 63.614 62.100 -0.001 0.000 1.102 84 T CB -0.870 67.995 68.868 -0.004 0.000 0.855 84 T HN 0.533 nan 8.240 nan 0.000 0.536 85 G N 0.467 109.270 108.800 0.003 0.000 2.328 85 G HA2 -0.315 3.645 3.960 0.000 0.000 0.256 85 G HA3 -0.315 3.645 3.960 0.000 0.000 0.256 85 G C 0.066 174.974 174.900 0.012 0.000 1.014 85 G CA 0.449 45.554 45.100 0.009 0.000 0.620 85 G HN 0.730 nan 8.290 nan 0.000 0.530 86 Q N 0.307 120.109 119.800 0.004 0.000 2.392 86 Q HA 0.374 4.714 4.340 0.000 0.000 0.262 86 Q C 0.628 176.636 176.000 0.013 0.000 1.003 86 Q CA -0.665 55.140 55.803 0.003 0.000 0.888 86 Q CB 0.679 29.410 28.738 -0.013 0.000 1.260 86 Q HN 0.283 nan 8.270 nan 0.000 0.435 87 I N 2.540 123.132 120.570 0.037 0.000 2.826 87 I HA -0.150 4.020 4.170 0.000 0.000 0.295 87 I C 0.535 176.674 176.117 0.037 0.000 1.213 87 I CA 0.510 61.852 61.300 0.071 0.000 1.436 87 I CB -0.142 37.945 38.000 0.144 0.000 1.348 87 I HN 0.559 nan 8.210 nan 0.000 0.570 88 Q N 6.854 126.658 119.800 0.006 0.000 2.348 88 Q HA 0.240 4.580 4.340 0.000 0.000 0.251 88 Q C -0.357 175.706 176.000 0.105 0.000 1.113 88 Q CA 0.437 56.239 55.803 -0.003 0.000 0.902 88 Q CB -0.049 28.599 28.738 -0.149 0.000 1.333 88 Q HN 0.495 nan 8.270 nan 0.000 0.457 89 I N 5.015 125.594 120.570 0.015 0.000 2.206 89 I HA 0.159 4.329 4.170 0.000 0.000 0.292 89 I C -0.362 175.722 176.117 -0.056 0.000 1.156 89 I CA -0.402 60.786 61.300 -0.186 0.000 1.356 89 I CB -0.472 37.285 38.000 -0.405 0.000 1.494 89 I HN 0.620 nan 8.210 nan 0.000 0.601 90 D N 1.548 122.083 120.400 0.225 0.000 2.727 90 D HA 0.243 4.883 4.640 0.000 0.000 0.264 90 D C 0.472 176.957 176.300 0.308 0.000 1.101 90 D CA -0.720 53.406 54.000 0.209 0.000 1.122 90 D CB 0.422 41.326 40.800 0.173 0.000 1.390 90 D HN -0.146 nan 8.370 nan 0.000 0.606 91 N N -0.557 118.198 118.700 0.093 0.000 2.216 91 N HA -0.061 4.679 4.740 0.000 0.000 0.183 91 N C 1.133 176.672 175.510 0.049 0.000 1.017 91 N CA 0.855 53.877 53.050 -0.046 0.000 0.861 91 N CB -0.186 37.946 38.487 -0.591 0.000 0.986 91 N HN 0.436 nan 8.380 nan 0.000 0.428 92 E N -0.087 120.108 120.200 -0.008 0.000 2.118 92 E HA -0.128 4.222 4.350 0.000 0.000 0.195 92 E C 0.725 177.173 176.600 -0.252 0.000 0.992 92 E CA 1.287 57.596 56.400 -0.152 0.000 0.804 92 E CB -0.283 29.241 29.700 -0.293 0.000 0.741 92 E HN 0.610 nan 8.360 nan 0.000 0.458 93 H N -1.253 117.928 119.070 0.185 0.000 2.520 93 H HA 0.262 4.818 4.556 0.000 0.000 0.284 93 H C 0.074 175.498 175.328 0.159 0.000 1.037 93 H CA -0.324 55.843 56.048 0.198 0.000 1.168 93 H CB 0.248 30.151 29.762 0.234 0.000 1.497 93 H HN -0.140 nan 8.280 nan 0.000 0.547 94 R N 1.498 122.107 120.500 0.182 0.000 2.389 94 R HA 0.339 4.679 4.340 0.000 0.000 0.295 94 R C -1.010 175.209 176.300 -0.135 0.000 1.075 94 R CA -0.091 55.906 56.100 -0.172 0.000 1.005 94 R CB 0.332 30.664 30.300 0.054 0.000 0.987 94 R HN 0.200 nan 8.270 nan 0.000 0.452 95 L N 5.181 126.234 121.223 -0.284 0.000 2.333 95 L HA 0.603 4.943 4.340 0.000 0.000 0.263 95 L C -0.937 175.837 176.870 -0.160 0.000 1.014 95 L CA -1.104 53.664 54.840 -0.120 0.000 0.820 95 L CB 2.031 44.082 42.059 -0.012 0.000 1.352 95 L HN 0.521 nan 8.230 nan 0.000 0.421 96 L N 1.303 122.462 121.223 -0.108 0.000 2.393 96 L HA 0.698 5.038 4.340 0.000 0.000 0.260 96 L C -0.788 176.000 176.870 -0.137 0.000 1.002 96 L CA -0.673 54.070 54.840 -0.163 0.000 0.818 96 L CB 2.459 44.366 42.059 -0.253 0.000 1.369 96 L HN 0.517 nan 8.230 nan 0.000 0.412 97 R N 0.845 121.250 120.500 -0.158 0.000 2.515 97 R HA 0.386 4.726 4.340 0.000 0.000 0.291 97 R C -2.131 174.165 176.300 -0.005 0.000 1.046 97 R CA -0.439 55.590 56.100 -0.119 0.000 0.914 97 R CB 1.216 31.296 30.300 -0.367 0.000 1.191 97 R HN 0.544 nan 8.270 nan 0.000 0.435 98 W N 4.024 125.420 121.300 0.159 0.000 2.335 98 W HA 0.318 4.978 4.660 0.000 0.000 0.306 98 W C 0.069 176.737 176.519 0.249 0.000 1.216 98 W CA 0.096 57.580 57.345 0.232 0.000 1.237 98 W CB 1.003 30.597 29.460 0.223 0.000 1.243 98 W HN 0.347 nan 8.180 nan 0.000 0.493 99 D N 1.609 122.349 120.400 0.567 0.000 2.756 99 D HA 0.289 4.929 4.640 0.000 0.000 0.226 99 D C 0.451 177.067 176.300 0.527 0.000 1.186 99 D CA -0.632 53.655 54.000 0.479 0.000 0.845 99 D CB 1.860 42.916 40.800 0.426 0.000 1.610 99 D HN 0.370 nan 8.370 nan 0.000 0.465 100 R N 1.244 121.975 120.500 0.384 0.000 2.334 100 R HA 0.197 4.537 4.340 0.000 0.000 0.216 100 R C 0.344 176.779 176.300 0.225 0.000 0.905 100 R CA -0.085 56.213 56.100 0.331 0.000 1.064 100 R CB 0.736 31.185 30.300 0.249 0.000 1.046 100 R HN 0.059 nan 8.270 nan 0.000 0.508 101 R N 2.045 122.617 120.500 0.121 0.000 2.357 101 R HA 0.224 4.564 4.340 0.000 0.000 0.296 101 R C -2.309 173.815 176.300 -0.294 0.000 1.052 101 R CA -1.868 54.167 56.100 -0.109 0.000 0.988 101 R CB 0.636 30.832 30.300 -0.173 0.000 1.025 101 R HN -0.065 nan 8.270 nan 0.000 0.469 102 P HA 0.092 nan 4.420 nan 0.000 0.274 102 P C -2.131 174.667 177.300 -0.837 0.000 1.246 102 P CA -1.612 60.968 63.100 -0.866 0.000 0.795 102 P CB 0.520 32.017 31.700 -0.339 0.000 1.006 103 P HA -0.190 nan 4.420 nan 0.000 0.218 103 P C 1.073 177.751 177.300 -1.037 0.000 1.148 103 P CA 1.449 63.692 63.100 -1.428 0.000 0.822 103 P CB -0.250 30.208 31.700 -2.070 0.000 0.784 104 N N -0.265 118.163 118.700 -0.453 0.000 2.258 104 N HA -0.163 4.577 4.740 0.000 0.000 0.187 104 N C 1.532 177.019 175.510 -0.038 0.000 1.012 104 N CA 1.369 54.482 53.050 0.105 0.000 0.870 104 N CB -0.705 37.858 38.487 0.126 0.000 0.977 104 N HN 0.228 nan 8.380 nan 0.000 0.434 105 D N -0.327 119.922 120.400 -0.251 0.000 2.355 105 D HA 0.029 4.669 4.640 0.000 0.000 0.233 105 D C 1.910 177.991 176.300 -0.364 0.000 0.997 105 D CA 0.231 54.093 54.000 -0.231 0.000 0.920 105 D CB -0.007 40.653 40.800 -0.233 0.000 1.063 105 D HN -0.112 nan 8.370 nan 0.000 0.465 106 I N 1.042 121.278 120.570 -0.557 0.000 2.127 106 I HA -0.228 3.942 4.170 0.000 0.000 0.241 106 I C 2.301 178.067 176.117 -0.585 0.000 1.075 106 I CA 0.952 61.805 61.300 -0.745 0.000 1.334 106 I CB -1.467 35.857 38.000 -1.127 0.000 1.040 106 I HN 0.062 nan 8.210 nan 0.000 0.405 107 F N 0.210 119.625 119.950 -0.891 0.000 2.451 107 F HA -0.126 4.401 4.527 0.000 0.000 0.299 107 F C 2.194 177.538 175.800 -0.760 0.000 1.101 107 F CA 0.545 57.925 58.000 -1.033 0.000 1.436 107 F CB -0.944 36.906 39.000 -1.917 0.000 1.074 107 F HN 0.078 nan 8.300 nan 0.000 0.553 108 L N 0.249 121.263 121.223 -0.347 0.000 2.185 108 L HA 0.075 4.415 4.340 0.000 0.000 0.198 108 L C 1.817 178.646 176.870 -0.068 0.000 1.079 108 L CA 1.733 56.562 54.840 -0.018 0.000 0.780 108 L CB -0.876 41.257 42.059 0.123 0.000 0.955 108 L HN -0.103 nan 8.230 nan 0.000 0.462 109 N N 0.055 118.671 118.700 -0.141 0.000 2.392 109 N HA 0.183 4.923 4.740 0.000 0.000 0.177 109 N C 1.024 176.423 175.510 -0.185 0.000 1.066 109 N CA 0.867 53.839 53.050 -0.130 0.000 0.895 109 N CB 0.391 38.809 38.487 -0.115 0.000 0.988 109 N HN 0.476 nan 8.380 nan 0.000 0.457 110 G N 1.265 109.874 108.800 -0.319 0.000 2.593 110 G HA2 -0.268 3.692 3.960 0.000 0.000 0.237 110 G HA3 -0.268 3.692 3.960 0.000 0.000 0.237 110 G C -1.048 173.531 174.900 -0.534 0.000 1.312 110 G CA -0.602 44.244 45.100 -0.423 0.000 0.896 110 G HN 0.141 nan 8.290 nan 0.000 0.574 111 F N 0.643 120.505 119.950 -0.147 0.000 2.334 111 F HA 0.630 5.157 4.527 0.000 0.000 0.367 111 F C 0.944 176.686 175.800 -0.098 0.000 1.115 111 F CA -0.615 57.297 58.000 -0.147 0.000 1.116 111 F CB 1.025 39.931 39.000 -0.157 0.000 1.230 111 F HN 0.367 nan 8.300 nan 0.000 0.484 112 I N 5.629 126.243 120.570 0.072 0.000 2.336 112 I HA 0.340 4.510 4.170 0.000 0.000 0.292 112 I C -2.065 174.071 176.117 0.032 0.000 0.991 112 I CA -2.156 59.160 61.300 0.025 0.000 1.227 112 I CB 1.180 39.174 38.000 -0.010 0.000 1.366 112 I HN 0.322 nan 8.210 nan 0.000 0.466 113 P HA 0.097 nan 4.420 nan 0.000 0.270 113 P C 0.337 177.631 177.300 -0.009 0.000 1.221 113 P CA -0.145 62.941 63.100 -0.023 0.000 0.788 113 P CB 0.616 32.258 31.700 -0.097 0.000 0.904 114 R N 0.186 120.688 120.500 0.003 0.000 2.092 114 R HA 0.014 4.354 4.340 0.000 0.000 0.231 114 R C 0.234 176.531 176.300 -0.005 0.000 1.119 114 R CA 0.813 56.925 56.100 0.021 0.000 0.970 114 R CB -0.314 30.016 30.300 0.050 0.000 0.864 114 R HN 0.246 nan 8.270 nan 0.000 0.440 115 V N 2.336 122.228 119.914 -0.037 0.000 2.334 115 V HA 0.071 4.191 4.120 0.000 0.000 0.267 115 V C 0.315 176.365 176.094 -0.074 0.000 1.040 115 V CA -0.156 62.112 62.300 -0.053 0.000 0.866 115 V CB 1.219 32.998 31.823 -0.073 0.000 1.019 115 V HN 0.335 nan 8.190 nan 0.000 0.468 116 T N 4.077 118.600 114.554 -0.051 0.000 3.560 116 T HA 0.145 4.495 4.350 0.000 0.000 0.350 116 T C 1.166 175.831 174.700 -0.059 0.000 1.264 116 T CA -0.301 61.767 62.100 -0.053 0.000 0.924 116 T CB 0.347 69.195 68.868 -0.034 0.000 1.997 116 T HN 0.586 nan 8.240 nan 0.000 0.553 117 N N -0.072 118.600 118.700 -0.047 0.000 2.482 117 N HA 0.002 4.742 4.740 0.000 0.000 0.179 117 N C 1.799 177.291 175.510 -0.031 0.000 1.039 117 N CA 0.198 53.222 53.050 -0.044 0.000 0.884 117 N CB -0.179 38.285 38.487 -0.039 0.000 1.113 117 N HN 0.396 nan 8.380 nan 0.000 0.440 118 Q N 1.954 121.739 119.800 -0.025 0.000 2.508 118 Q HA -0.074 4.266 4.340 0.000 0.000 0.214 118 Q C -0.309 175.683 176.000 -0.015 0.000 0.979 118 Q CA 1.314 57.107 55.803 -0.017 0.000 0.911 118 Q CB -0.228 28.503 28.738 -0.013 0.000 0.969 118 Q HN 0.535 nan 8.270 nan 0.000 0.504 119 N N -2.289 116.399 118.700 -0.019 0.000 2.286 119 N HA 0.118 4.858 4.740 0.000 0.000 0.245 119 N C -1.157 174.341 175.510 -0.021 0.000 1.363 119 N CA -0.411 52.630 53.050 -0.015 0.000 0.822 119 N CB 0.012 38.493 38.487 -0.010 0.000 1.345 119 N HN 0.016 nan 8.380 nan 0.000 0.494 120 L N 1.145 122.351 121.223 -0.029 0.000 2.360 120 L HA 0.526 4.866 4.340 0.000 0.000 0.276 120 L C -0.153 176.702 176.870 -0.025 0.000 1.121 120 L CA 0.293 55.111 54.840 -0.037 0.000 0.845 120 L CB 1.265 43.294 42.059 -0.050 0.000 1.143 120 L HN 0.189 nan 8.230 nan 0.000 0.452 121 S N 6.790 122.477 115.700 -0.021 0.000 2.399 121 S HA 0.448 4.918 4.470 0.000 0.000 0.215 121 S C -1.804 172.790 174.600 -0.010 0.000 1.456 121 S CA -1.289 56.905 58.200 -0.011 0.000 1.199 121 S CB 0.638 63.836 63.200 -0.004 0.000 1.063 121 S HN 0.541 nan 8.310 nan 0.000 0.476 122 P HA -0.193 nan 4.420 nan 0.000 0.218 122 P C 1.611 178.916 177.300 0.009 0.000 1.165 122 P CA 1.317 64.412 63.100 -0.007 0.000 0.922 122 P CB -0.022 31.676 31.700 -0.004 0.000 0.794 123 V N -0.679 119.238 119.914 0.004 0.000 2.439 123 V HA -0.264 3.856 4.120 0.000 0.000 0.253 123 V C 2.084 178.177 176.094 -0.001 0.000 1.074 123 V CA 2.282 64.580 62.300 -0.003 0.000 1.076 123 V CB -1.343 30.468 31.823 -0.020 0.000 0.664 123 V HN 0.195 nan 8.190 nan 0.000 0.461 124 E N -0.326 119.883 120.200 0.014 0.000 2.094 124 E HA -0.023 4.327 4.350 0.000 0.000 0.193 124 E C 1.777 178.442 176.600 0.109 0.000 0.950 124 E CA 0.624 57.054 56.400 0.050 0.000 0.842 124 E CB -0.435 29.283 29.700 0.029 0.000 0.816 124 E HN 0.444 nan 8.360 nan 0.000 0.465 125 D N 0.480 120.908 120.400 0.046 0.000 2.411 125 D HA -0.099 4.541 4.640 0.000 0.000 0.226 125 D C 0.991 177.259 176.300 -0.053 0.000 0.988 125 D CA 1.471 55.472 54.000 0.002 0.000 0.938 125 D CB -0.268 40.502 40.800 -0.049 0.000 0.883 125 D HN 0.337 nan 8.370 nan 0.000 0.525 126 T N -3.855 110.731 114.554 0.053 0.000 3.200 126 T HA -0.002 4.348 4.350 0.000 0.000 0.284 126 T C 0.320 175.266 174.700 0.410 0.000 1.009 126 T CA -0.550 61.607 62.100 0.095 0.000 0.907 126 T CB -0.473 68.425 68.868 0.050 0.000 1.120 126 T HN 0.207 nan 8.240 nan 0.000 0.534 127 H N 1.752 120.980 119.070 0.262 0.000 3.067 127 H HA 0.251 4.807 4.556 0.000 0.000 0.265 127 H C 0.988 176.480 175.328 0.274 0.000 1.234 127 H CA -0.736 55.444 56.048 0.219 0.000 1.452 127 H CB 0.698 30.543 29.762 0.139 0.000 1.527 127 H HN 0.136 nan 8.280 nan 0.000 0.486 128 L N 5.144 126.396 121.223 0.049 0.000 1.961 128 L HA -0.212 4.128 4.340 0.000 0.000 0.210 128 L C 2.005 178.714 176.870 -0.269 0.000 1.072 128 L CA 1.571 56.244 54.840 -0.279 0.000 0.749 128 L CB -0.709 41.171 42.059 -0.298 0.000 0.889 128 L HN 0.673 nan 8.230 nan 0.000 0.432 129 L N -0.060 120.937 121.223 -0.378 0.000 2.051 129 L HA -0.307 4.033 4.340 0.000 0.000 0.214 129 L C 2.514 179.189 176.870 -0.325 0.000 1.076 129 L CA 1.990 56.602 54.840 -0.379 0.000 0.758 129 L CB -0.848 41.020 42.059 -0.319 0.000 0.890 129 L HN 0.511 nan 8.230 nan 0.000 0.433 130 N N -0.997 117.418 118.700 -0.475 0.000 2.244 130 N HA -0.249 4.491 4.740 0.000 0.000 0.183 130 N C 2.009 177.525 175.510 0.011 0.000 1.016 130 N CA 1.173 54.174 53.050 -0.082 0.000 0.866 130 N CB 0.070 38.721 38.487 0.273 0.000 0.980 130 N HN 0.375 nan 8.380 nan 0.000 0.430 131 Y N 1.648 121.890 120.300 -0.096 0.000 2.184 131 Y HA -0.033 4.517 4.550 0.000 0.000 0.290 131 Y C 2.181 178.019 175.900 -0.103 0.000 1.129 131 Y CA 1.211 59.274 58.100 -0.061 0.000 1.144 131 Y CB -0.529 37.938 38.460 0.010 0.000 0.995 131 Y HN -0.033 nan 8.280 nan 0.000 0.513 132 L N 0.146 121.205 121.223 -0.274 0.000 2.056 132 L HA -0.171 4.169 4.340 0.000 0.000 0.207 132 L C 2.669 179.501 176.870 -0.063 0.000 1.078 132 L CA 1.889 56.549 54.840 -0.301 0.000 0.749 132 L CB -0.510 41.375 42.059 -0.290 0.000 0.901 132 L HN 0.158 nan 8.230 nan 0.000 0.433 133 R N -0.160 120.310 120.500 -0.051 0.000 2.193 133 R HA -0.096 4.244 4.340 0.000 0.000 0.213 133 R C 1.855 178.255 176.300 0.167 0.000 1.055 133 R CA 1.642 57.772 56.100 0.051 0.000 0.995 133 R CB 0.129 30.425 30.300 -0.006 0.000 0.893 133 R HN 0.434 nan 8.270 nan 0.000 0.459 134 T N -4.531 110.038 114.554 0.025 0.000 3.009 134 T HA 0.133 4.483 4.350 0.000 0.000 0.267 134 T C 0.287 174.682 174.700 -0.509 0.000 0.942 134 T CA 0.233 62.297 62.100 -0.060 0.000 0.883 134 T CB 0.119 68.980 68.868 -0.013 0.000 1.192 134 T HN 0.302 nan 8.240 nan 0.000 0.524 135 N N 1.579 119.843 118.700 -0.727 0.000 2.776 135 N HA -0.171 4.569 4.740 0.000 0.000 0.250 135 N C -0.081 175.247 175.510 -0.304 0.000 1.112 135 N CA 0.806 53.337 53.050 -0.865 0.000 0.733 135 N CB -1.722 35.812 38.487 -1.588 0.000 1.097 135 N HN 0.908 nan 8.380 nan 0.000 0.558 136 S N -1.024 114.612 115.700 -0.107 0.000 2.579 136 S HA 0.466 4.936 4.470 0.000 0.000 0.275 136 S C -2.258 172.415 174.600 0.121 0.000 1.345 136 S CA -1.014 57.198 58.200 0.021 0.000 1.031 136 S CB 0.982 64.222 63.200 0.067 0.000 0.892 136 S HN 0.125 nan 8.310 nan 0.000 0.529 137 P HA 0.174 nan 4.420 nan 0.000 0.264 137 P C -0.172 177.182 177.300 0.091 0.000 1.183 137 P CA 0.148 63.301 63.100 0.089 0.000 0.763 137 P CB 0.633 32.362 31.700 0.048 0.000 0.807 138 S N 2.044 117.769 115.700 0.043 0.000 2.843 138 S HA 0.452 4.922 4.470 0.000 0.000 0.301 138 S C 0.607 175.060 174.600 -0.245 0.000 1.206 138 S CA -0.695 57.457 58.200 -0.079 0.000 0.875 138 S CB 0.348 63.548 63.200 -0.000 0.000 1.248 138 S HN 0.343 nan 8.310 nan 0.000 0.555 139 I N -1.404 118.845 120.570 -0.535 0.000 3.883 139 I HA 0.494 4.664 4.170 0.000 0.000 0.326 139 I C -0.854 174.898 176.117 -0.609 0.000 1.283 139 I CA -0.409 60.571 61.300 -0.534 0.000 1.161 139 I CB -0.321 37.323 38.000 -0.594 0.000 1.012 139 I HN 0.248 nan 8.210 nan 0.000 0.421 140 F N 1.447 121.173 119.950 -0.373 0.000 2.379 140 F HA 0.595 5.122 4.527 0.000 0.000 0.332 140 F C 0.218 175.816 175.800 -0.336 0.000 1.096 140 F CA -0.888 56.836 58.000 -0.460 0.000 1.105 140 F CB 1.294 39.744 39.000 -0.917 0.000 1.189 140 F HN -0.325 nan 8.300 nan 0.000 0.515 141 V N 1.893 121.853 119.914 0.077 0.000 2.577 141 V HA 0.371 4.491 4.120 0.000 0.000 0.303 141 V C -0.456 175.735 176.094 0.162 0.000 1.042 141 V CA -0.741 61.616 62.300 0.094 0.000 0.872 141 V CB 1.860 33.722 31.823 0.065 0.000 0.998 141 V HN 0.818 nan 8.190 nan 0.000 0.423 142 S N 3.065 118.848 115.700 0.138 0.000 2.585 142 S HA 0.832 5.302 4.470 0.000 0.000 0.277 142 S C 0.126 174.727 174.600 0.002 0.000 1.241 142 S CA -0.464 57.797 58.200 0.102 0.000 1.041 142 S CB 1.675 64.927 63.200 0.087 0.000 0.987 142 S HN 1.014 nan 8.310 nan 0.000 0.512 143 T N -1.094 113.477 114.554 0.027 0.000 2.843 143 T HA 0.687 5.037 4.350 0.000 0.000 0.302 143 T C -0.761 173.924 174.700 -0.024 0.000 1.232 143 T CA -0.744 61.358 62.100 0.004 0.000 1.009 143 T CB 1.788 70.725 68.868 0.115 0.000 1.254 143 T HN 0.430 nan 8.240 nan 0.000 0.504 144 T N 0.433 114.979 114.554 -0.013 0.000 2.861 144 T HA 0.524 4.874 4.350 0.000 0.000 0.287 144 T C -0.221 174.495 174.700 0.026 0.000 1.003 144 T CA -0.755 61.340 62.100 -0.010 0.000 0.977 144 T CB 0.995 69.887 68.868 0.040 0.000 0.996 144 T HN 0.707 nan 8.240 nan 0.000 0.448 145 R N 1.848 122.366 120.500 0.031 0.000 2.698 145 R HA 0.413 4.753 4.340 0.000 0.000 0.266 145 R C 0.334 176.656 176.300 0.036 0.000 1.026 145 R CA -0.180 55.944 56.100 0.040 0.000 1.102 145 R CB 0.317 30.645 30.300 0.047 0.000 0.978 145 R HN 0.693 nan 8.270 nan 0.000 0.436 146 A N 3.465 126.298 122.820 0.022 0.000 2.354 146 A HA 0.290 4.610 4.320 0.000 0.000 0.269 146 A C -0.121 177.389 177.584 -0.124 0.000 1.109 146 A CA -0.425 51.577 52.037 -0.059 0.000 0.800 146 A CB 0.543 19.529 19.000 -0.022 0.000 1.045 146 A HN 0.673 nan 8.150 nan 0.000 0.489 147 R N 0.647 120.975 120.500 -0.286 0.000 2.407 147 R HA 0.576 4.916 4.340 0.000 0.000 0.303 147 R C -1.686 174.287 176.300 -0.545 0.000 0.981 147 R CA -0.177 55.776 56.100 -0.245 0.000 0.905 147 R CB 1.263 31.520 30.300 -0.071 0.000 1.099 147 R HN 0.739 nan 8.270 nan 0.000 0.459 148 Y N 0.694 121.027 120.300 0.054 0.000 2.553 148 Y HA 0.209 4.759 4.550 0.000 0.000 0.347 148 Y C 0.283 176.211 175.900 0.045 0.000 1.019 148 Y CA -1.286 56.845 58.100 0.052 0.000 1.032 148 Y CB 1.393 39.883 38.460 0.050 0.000 1.284 148 Y HN 0.660 nan 8.280 nan 0.000 0.466 149 N N 0.017 118.837 118.700 0.200 0.000 2.366 149 N HA 0.041 4.781 4.740 0.000 0.000 0.277 149 N C -0.095 175.487 175.510 0.119 0.000 1.275 149 N CA -0.556 52.569 53.050 0.125 0.000 0.964 149 N CB 0.162 38.706 38.487 0.095 0.000 1.167 149 N HN 0.620 nan 8.380 nan 0.000 0.568 150 N N -0.961 117.787 118.700 0.080 0.000 2.551 150 N HA 0.041 4.781 4.740 0.000 0.000 0.199 150 N C 0.449 175.992 175.510 0.055 0.000 1.277 150 N CA 0.360 53.447 53.050 0.062 0.000 0.870 150 N CB -0.144 38.371 38.487 0.047 0.000 1.028 150 N HN 0.517 nan 8.380 nan 0.000 0.452 151 L N -1.615 119.649 121.223 0.069 0.000 2.817 151 L HA 0.354 4.694 4.340 0.000 0.000 0.248 151 L C 0.959 177.864 176.870 0.059 0.000 1.133 151 L CA 0.206 55.080 54.840 0.058 0.000 0.935 151 L CB 0.322 42.416 42.059 0.059 0.000 1.266 151 L HN 0.335 nan 8.230 nan 0.000 0.535 152 G N 1.159 110.007 108.800 0.080 0.000 2.141 152 G HA2 -0.235 3.725 3.960 0.000 0.000 0.231 152 G HA3 -0.235 3.725 3.960 0.000 0.000 0.231 152 G C 0.021 175.016 174.900 0.159 0.000 0.984 152 G CA -0.273 44.853 45.100 0.043 0.000 0.660 152 G HN 0.171 nan 8.290 nan 0.000 0.525 153 L N 0.854 122.210 121.223 0.222 0.000 2.292 153 L HA 0.519 4.859 4.340 0.000 0.000 0.284 153 L C 0.827 177.895 176.870 0.330 0.000 1.065 153 L CA -0.784 54.205 54.840 0.248 0.000 0.806 153 L CB 1.415 43.560 42.059 0.142 0.000 1.175 153 L HN 0.362 nan 8.230 nan 0.000 0.431 154 E N 4.521 124.900 120.200 0.299 0.000 2.376 154 E HA 0.300 4.650 4.350 0.000 0.000 0.266 154 E C -0.687 175.888 176.600 -0.041 0.000 1.009 154 E CA -0.304 56.066 56.400 -0.050 0.000 0.902 154 E CB 0.755 30.403 29.700 -0.087 0.000 0.972 154 E HN 0.502 nan 8.360 nan 0.000 0.439 155 I N 0.269 120.769 120.570 -0.117 0.000 3.067 155 I HA 0.464 4.634 4.170 0.000 0.000 0.312 155 I C -0.251 175.844 176.117 -0.036 0.000 1.073 155 I CA -1.213 60.068 61.300 -0.032 0.000 1.016 155 I CB 1.802 39.801 38.000 -0.002 0.000 1.227 155 I HN 0.271 nan 8.210 nan 0.000 0.456 156 T N 4.119 118.680 114.554 0.011 0.000 2.905 156 T HA 0.176 4.526 4.350 0.000 0.000 0.299 156 T C -2.188 172.542 174.700 0.050 0.000 1.024 156 T CA -0.132 61.991 62.100 0.039 0.000 1.151 156 T CB -0.239 68.648 68.868 0.031 0.000 0.987 156 T HN 0.522 nan 8.240 nan 0.000 0.535 157 P HA 0.239 nan 4.420 nan 0.000 0.286 157 P C -0.744 176.704 177.300 0.246 0.000 1.292 157 P CA -1.223 61.980 63.100 0.172 0.000 0.842 157 P CB 0.792 32.615 31.700 0.206 0.000 1.207 158 W N 1.427 122.790 121.300 0.105 0.000 2.347 158 W HA 0.142 4.802 4.660 0.000 0.000 0.333 158 W C -0.848 175.709 176.519 0.064 0.000 1.383 158 W CA 1.355 58.732 57.345 0.054 0.000 1.283 158 W CB -0.084 29.405 29.460 0.049 0.000 1.253 158 W HN 0.168 nan 8.180 nan 0.000 0.563 159 T N 8.620 122.787 114.554 -0.645 0.000 2.861 159 T HA 0.318 4.668 4.350 0.000 0.000 0.287 159 T C -2.511 171.352 174.700 -1.395 0.000 1.003 159 T CA -1.439 60.106 62.100 -0.924 0.000 0.977 159 T CB 1.671 70.166 68.868 -0.622 0.000 0.996 159 T HN 0.120 nan 8.240 nan 0.000 0.448 160 P HA 0.155 nan 4.420 nan 0.000 0.267 160 P C 0.377 177.263 177.300 -0.689 0.000 1.200 160 P CA -0.010 62.513 63.100 -0.962 0.000 0.772 160 P CB 0.454 31.802 31.700 -0.586 0.000 0.855 161 H N 0.029 118.823 119.070 -0.460 0.000 2.462 161 H HA -0.080 4.476 4.556 0.000 0.000 0.292 161 H C 1.691 176.877 175.328 -0.237 0.000 1.049 161 H CA 1.310 57.157 56.048 -0.336 0.000 1.334 161 H CB 0.080 29.685 29.762 -0.262 0.000 1.404 161 H HN 0.433 nan 8.280 nan 0.000 0.544 162 S N 0.395 116.056 115.700 -0.066 0.000 2.603 162 S HA 0.133 4.603 4.470 0.000 0.000 0.220 162 S C 2.195 176.732 174.600 -0.106 0.000 0.967 162 S CA 0.224 58.400 58.200 -0.041 0.000 0.920 162 S CB 0.126 63.351 63.200 0.042 0.000 0.773 162 S HN 0.442 nan 8.310 nan 0.000 0.529 163 A N 3.259 125.935 122.820 -0.240 0.000 1.971 163 A HA -0.249 4.071 4.320 0.000 0.000 0.222 163 A C 1.829 179.301 177.584 -0.187 0.000 1.182 163 A CA 2.082 53.929 52.037 -0.316 0.000 0.649 163 A CB -1.148 17.485 19.000 -0.612 0.000 0.818 163 A HN 0.737 nan 8.150 nan 0.000 0.458 164 N N -0.034 118.583 118.700 -0.139 0.000 2.461 164 N HA 0.046 4.786 4.740 0.000 0.000 0.188 164 N C -0.686 174.809 175.510 -0.026 0.000 1.134 164 N CA 0.237 53.245 53.050 -0.070 0.000 0.878 164 N CB -0.024 38.424 38.487 -0.065 0.000 0.972 164 N HN 0.637 nan 8.380 nan 0.000 0.456 165 N N 1.289 119.973 118.700 -0.026 0.000 2.417 165 N HA 0.284 5.024 4.740 0.000 0.000 0.274 165 N C -0.622 174.892 175.510 0.006 0.000 0.987 165 N CA -0.748 52.297 53.050 -0.007 0.000 0.912 165 N CB 0.876 39.355 38.487 -0.013 0.000 1.177 165 N HN 0.009 nan 8.380 nan 0.000 0.490 166 N N 0.426 119.128 118.700 0.004 0.000 2.615 166 N HA -0.265 4.475 4.740 0.000 0.000 0.167 166 N C -0.669 174.823 175.510 -0.031 0.000 0.858 166 N CA 0.668 53.707 53.050 -0.019 0.000 0.890 166 N CB -0.358 38.124 38.487 -0.009 0.000 0.837 166 N HN 0.388 nan 8.380 nan 0.000 0.671 167 I N 1.383 121.907 120.570 -0.078 0.000 2.312 167 I HA 0.430 4.600 4.170 0.000 0.000 0.291 167 I C 0.426 176.542 176.117 -0.003 0.000 1.031 167 I CA -0.022 61.214 61.300 -0.108 0.000 1.293 167 I CB 0.509 38.395 38.000 -0.190 0.000 1.403 167 I HN 0.327 nan 8.210 nan 0.000 0.484 168 I N 6.122 126.701 120.570 0.015 0.000 2.769 168 I HA 0.457 4.627 4.170 0.000 0.000 0.298 168 I C -1.444 174.731 176.117 0.096 0.000 1.128 168 I CA -0.607 60.792 61.300 0.165 0.000 1.031 168 I CB 2.214 40.366 38.000 0.252 0.000 1.235 168 I HN 0.337 nan 8.210 nan 0.000 0.423 169 Y N 4.608 125.104 120.300 0.327 0.000 2.468 169 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 169 Y C -0.108 175.849 175.900 0.095 0.000 1.021 169 Y CA -0.673 57.512 58.100 0.142 0.000 1.079 169 Y CB 1.634 39.977 38.460 -0.195 0.000 1.226 169 Y HN 0.372 nan 8.280 nan 0.000 0.460 170 R N 3.030 123.542 120.500 0.020 0.000 2.396 170 R HA 0.337 4.677 4.340 0.000 0.000 0.292 170 R C -1.717 174.369 176.300 -0.357 0.000 1.240 170 R CA -0.476 55.398 56.100 -0.377 0.000 1.270 170 R CB 0.012 30.020 30.300 -0.485 0.000 1.108 170 R HN 0.689 nan 8.270 nan 0.000 0.573 171 Y N 1.267 121.494 120.300 -0.121 0.000 2.346 171 Y HA 0.055 4.605 4.550 0.000 0.000 0.330 171 Y C 0.674 176.503 175.900 -0.118 0.000 1.178 171 Y CA 0.118 58.205 58.100 -0.021 0.000 1.331 171 Y CB 0.802 39.387 38.460 0.208 0.000 1.253 171 Y HN 0.444 nan 8.280 nan 0.000 0.529 172 E N 3.807 124.043 120.200 0.060 0.000 2.133 172 E HA 0.548 4.898 4.350 0.000 0.000 0.274 172 E C -1.566 175.017 176.600 -0.029 0.000 0.930 172 E CA -0.457 55.896 56.400 -0.079 0.000 0.770 172 E CB 0.676 30.317 29.700 -0.099 0.000 1.104 172 E HN 0.598 nan 8.360 nan 0.000 0.403 173 I N 4.006 124.478 120.570 -0.163 0.000 2.608 173 I HA 0.400 4.570 4.170 0.000 0.000 0.295 173 I C -1.167 174.763 176.117 -0.312 0.000 1.049 173 I CA -0.725 60.536 61.300 -0.064 0.000 1.063 173 I CB 1.610 39.602 38.000 -0.012 0.000 1.248 173 I HN 0.487 nan 8.210 nan 0.000 0.424 174 F N 4.429 124.547 119.950 0.279 0.000 2.659 174 F HA 0.765 5.292 4.527 0.000 0.000 0.342 174 F C 0.045 176.033 175.800 0.314 0.000 1.168 174 F CA -0.382 57.804 58.000 0.311 0.000 1.003 174 F CB 1.760 41.013 39.000 0.423 0.000 1.267 174 F HN 0.463 nan 8.300 nan 0.000 0.463 175 A N 3.968 126.931 122.820 0.239 0.000 2.566 175 A HA 0.957 5.277 4.320 0.000 0.000 0.292 175 A C -3.039 174.535 177.584 -0.017 0.000 1.112 175 A CA -1.788 50.171 52.037 -0.129 0.000 0.707 175 A CB 2.145 20.783 19.000 -0.603 0.000 1.302 175 A HN 0.269 nan 8.150 nan 0.000 0.409 176 P HA 0.484 nan 4.420 nan 0.000 0.284 176 P C 0.733 178.097 177.300 0.106 0.000 1.253 176 P CA 1.412 64.510 63.100 -0.003 0.000 0.800 176 P CB 1.204 32.880 31.700 -0.041 0.000 0.961 177 G N 1.609 110.478 108.800 0.116 0.000 2.539 177 G HA2 0.258 4.218 3.960 0.000 0.000 0.256 177 G HA3 0.258 4.218 3.960 0.000 0.000 0.256 177 G C 0.026 174.916 174.900 -0.015 0.000 1.233 177 G CA 0.441 45.602 45.100 0.102 0.000 0.936 177 G HN 1.292 nan 8.290 nan 0.000 0.571 178 G N -2.128 106.536 108.800 -0.227 0.000 2.697 178 G HA2 0.365 4.325 3.960 0.000 0.000 0.686 178 G HA3 0.365 4.325 3.960 0.000 0.000 0.686 178 G C -0.503 174.208 174.900 -0.315 0.000 1.179 178 G CA 0.009 44.625 45.100 -0.806 0.000 0.765 178 G HN 1.573 nan 8.290 nan 0.000 0.649 179 I N 1.252 121.654 120.570 -0.280 0.000 2.395 179 I HA 0.236 4.406 4.170 0.000 0.000 0.289 179 I C 0.229 176.278 176.117 -0.115 0.000 1.023 179 I CA -0.441 60.799 61.300 -0.099 0.000 1.350 179 I CB 1.491 39.462 38.000 -0.047 0.000 1.409 179 I HN 0.479 nan 8.210 nan 0.000 0.507 180 D N 7.284 127.651 120.400 -0.053 0.000 2.453 180 D HA 0.100 4.740 4.640 0.000 0.000 0.223 180 D C 1.156 177.435 176.300 -0.034 0.000 1.183 180 D CA -0.171 53.808 54.000 -0.035 0.000 0.933 180 D CB 0.690 41.492 40.800 0.003 0.000 1.038 180 D HN 0.301 nan 8.370 nan 0.000 0.513 181 I N 3.540 124.089 120.570 -0.035 0.000 2.163 181 I HA -0.279 3.891 4.170 0.000 0.000 0.243 181 I C 2.098 178.255 176.117 0.066 0.000 1.085 181 I CA 0.976 62.286 61.300 0.017 0.000 1.347 181 I CB -1.217 36.722 38.000 -0.100 0.000 1.044 181 I HN 0.453 nan 8.210 nan 0.000 0.408 182 N N 1.563 120.284 118.700 0.036 0.000 2.104 182 N HA -0.167 4.573 4.740 0.000 0.000 0.190 182 N C 1.687 177.225 175.510 0.047 0.000 1.024 182 N CA 2.046 55.138 53.050 0.071 0.000 0.853 182 N CB -0.104 38.408 38.487 0.041 0.000 1.008 182 N HN 0.317 nan 8.380 nan 0.000 0.424 183 A N -1.163 121.657 122.820 -0.001 0.000 2.072 183 A HA 0.132 4.452 4.320 0.000 0.000 0.216 183 A C 2.160 179.736 177.584 -0.014 0.000 1.156 183 A CA 1.106 53.120 52.037 -0.038 0.000 0.701 183 A CB -0.258 18.705 19.000 -0.062 0.000 0.816 183 A HN 0.363 nan 8.150 nan 0.000 0.458 184 S N -1.001 114.627 115.700 -0.121 0.000 2.439 184 S HA 0.317 4.787 4.470 0.000 0.000 0.224 184 S C 0.089 174.299 174.600 -0.651 0.000 1.029 184 S CA 0.294 58.231 58.200 -0.438 0.000 0.946 184 S CB -0.132 62.639 63.200 -0.716 0.000 0.797 184 S HN 0.448 nan 8.310 nan 0.000 0.504 185 F N -0.468 119.510 119.950 0.046 0.000 2.631 185 F HA 0.589 5.116 4.527 0.000 0.000 0.328 185 F C 1.210 177.089 175.800 0.131 0.000 1.067 185 F CA -0.956 57.115 58.000 0.119 0.000 0.969 185 F CB 1.061 40.236 39.000 0.291 0.000 1.332 185 F HN -0.194 nan 8.300 nan 0.000 0.490 186 S N -0.325 115.556 115.700 0.303 0.000 2.477 186 S HA 0.289 4.760 4.470 0.000 0.000 0.162 186 S C 1.107 175.781 174.600 0.124 0.000 0.909 186 S CA 0.105 58.407 58.200 0.170 0.000 1.147 186 S CB 0.154 63.407 63.200 0.087 0.000 0.740 186 S HN 0.561 nan 8.310 nan 0.000 0.478 187 R N 1.235 121.725 120.500 -0.017 0.000 2.662 187 R HA 0.227 4.567 4.340 0.000 0.000 0.396 187 R C 0.129 176.260 176.300 -0.282 0.000 1.096 187 R CA 0.020 56.022 56.100 -0.162 0.000 1.081 187 R CB 0.102 30.350 30.300 -0.086 0.000 1.382 187 R HN 0.481 nan 8.270 nan 0.000 0.580 188 N N -0.098 118.484 118.700 -0.196 0.000 2.409 188 N HA -0.126 4.614 4.740 0.000 0.000 0.174 188 N C 1.438 176.821 175.510 -0.211 0.000 1.037 188 N CA 0.895 53.864 53.050 -0.135 0.000 0.898 188 N CB -0.499 38.016 38.487 0.047 0.000 1.010 188 N HN 0.381 nan 8.380 nan 0.000 0.445 189 H N -1.460 117.512 119.070 -0.164 0.000 2.457 189 H HA 0.106 4.662 4.556 0.000 0.000 0.297 189 H C 0.384 175.550 175.328 -0.268 0.000 1.092 189 H CA 0.960 56.762 56.048 -0.411 0.000 1.309 189 H CB -0.204 28.980 29.762 -0.963 0.000 1.382 189 H HN 0.233 nan 8.280 nan 0.000 0.535 190 N N -0.902 117.542 118.700 -0.427 0.000 2.708 190 N HA 0.083 4.823 4.740 0.000 0.000 0.257 190 N C -2.473 172.860 175.510 -0.296 0.000 1.373 190 N CA -1.622 51.284 53.050 -0.239 0.000 0.843 190 N CB 2.002 40.427 38.487 -0.104 0.000 1.503 190 N HN -0.046 nan 8.380 nan 0.000 0.504 191 P HA 0.261 nan 4.420 nan 0.000 0.255 191 P C -0.556 176.319 177.300 -0.708 0.000 1.248 191 P CA 0.380 63.210 63.100 -0.450 0.000 0.807 191 P CB -0.016 31.393 31.700 -0.485 0.000 1.150 192 F N 1.381 121.248 119.950 -0.138 0.000 2.541 192 F HA 0.329 4.856 4.527 0.000 0.000 0.368 192 F C -2.296 173.460 175.800 -0.073 0.000 1.530 192 F CA -2.850 55.092 58.000 -0.098 0.000 1.102 192 F CB 0.547 39.480 39.000 -0.111 0.000 1.382 192 F HN -0.176 nan 8.300 nan 0.000 0.541 193 P HA 0.019 nan 4.420 nan 0.000 0.268 193 P C -0.285 177.113 177.300 0.162 0.000 1.204 193 P CA 0.109 63.253 63.100 0.072 0.000 0.768 193 P CB 0.969 32.572 31.700 -0.163 0.000 0.842 194 N N 2.308 121.091 118.700 0.137 0.000 2.527 194 N HA 0.044 4.784 4.740 0.000 0.000 0.236 194 N C 0.904 176.443 175.510 0.047 0.000 0.999 194 N CA -0.417 52.665 53.050 0.054 0.000 0.935 194 N CB 0.534 38.789 38.487 -0.386 0.000 1.132 194 N HN 0.230 nan 8.380 nan 0.000 0.511 195 Q N 0.941 120.804 119.800 0.105 0.000 2.615 195 Q HA -0.040 4.300 4.340 0.000 0.000 0.220 195 Q C -0.448 175.582 176.000 0.050 0.000 0.981 195 Q CA 0.833 56.692 55.803 0.094 0.000 0.939 195 Q CB 0.119 28.910 28.738 0.089 0.000 0.982 195 Q HN 0.482 nan 8.270 nan 0.000 0.550 196 D N 0.071 120.477 120.400 0.009 0.000 2.527 196 D HA 0.069 4.709 4.640 0.000 0.000 0.224 196 D C -0.645 175.622 176.300 -0.054 0.000 1.217 196 D CA -0.090 53.912 54.000 0.003 0.000 0.819 196 D CB 0.508 41.340 40.800 0.054 0.000 1.061 196 D HN 0.278 nan 8.370 nan 0.000 0.515 197 E N 0.846 120.980 120.200 -0.109 0.000 2.343 197 E HA 0.267 4.617 4.350 0.000 0.000 0.269 197 E C -0.648 175.897 176.600 -0.093 0.000 1.047 197 E CA -0.358 55.959 56.400 -0.139 0.000 0.874 197 E CB 0.737 30.311 29.700 -0.210 0.000 1.033 197 E HN -0.138 nan 8.360 nan 0.000 0.409 198 I N 3.809 124.334 120.570 -0.075 0.000 2.439 198 I HA 0.177 4.347 4.170 0.000 0.000 0.285 198 I C -0.476 175.547 176.117 -0.157 0.000 1.021 198 I CA -0.536 60.688 61.300 -0.125 0.000 1.091 198 I CB 1.279 39.236 38.000 -0.071 0.000 1.242 198 I HN 0.463 nan 8.210 nan 0.000 0.439 199 T N 6.525 120.942 114.554 -0.229 0.000 2.837 199 T HA 0.574 4.924 4.350 0.000 0.000 0.285 199 T C -0.422 174.107 174.700 -0.285 0.000 0.984 199 T CA -0.180 61.844 62.100 -0.128 0.000 1.049 199 T CB 0.740 69.557 68.868 -0.086 0.000 0.947 199 T HN 0.113 nan 8.240 nan 0.000 0.472 200 F N 3.862 123.843 119.950 0.052 0.000 2.382 200 F HA 0.368 4.895 4.527 0.000 0.000 0.361 200 F C -2.276 173.544 175.800 0.034 0.000 1.109 200 F CA -2.649 55.365 58.000 0.024 0.000 1.031 200 F CB 1.464 40.446 39.000 -0.030 0.000 1.234 200 F HN 0.289 nan 8.300 nan 0.000 0.445 201 P HA 0.222 nan 4.420 nan 0.000 0.271 201 P C 0.741 177.978 177.300 -0.105 0.000 1.226 201 P CA 0.590 63.678 63.100 -0.019 0.000 0.765 201 P CB 0.988 32.658 31.700 -0.049 0.000 0.835 202 G N 2.400 111.104 108.800 -0.160 0.000 2.176 202 G HA2 0.022 3.982 3.960 0.000 0.000 0.253 202 G HA3 0.022 3.982 3.960 0.000 0.000 0.253 202 G C 0.584 175.453 174.900 -0.052 0.000 0.979 202 G CA 0.234 45.261 45.100 -0.121 0.000 0.641 202 G HN 0.981 nan 8.290 nan 0.000 0.530 203 G N -1.001 107.799 108.800 0.001 0.000 2.642 203 G HA2 0.119 4.079 3.960 0.000 0.000 0.231 203 G HA3 0.119 4.079 3.960 0.000 0.000 0.231 203 G C -0.296 174.600 174.900 -0.006 0.000 1.338 203 G CA 0.120 45.241 45.100 0.035 0.000 0.883 203 G HN 1.439 nan 8.290 nan 0.000 0.570 204 I N 0.212 120.779 120.570 -0.004 0.000 2.686 204 I HA 0.487 4.657 4.170 0.000 0.000 0.295 204 I C 0.561 176.715 176.117 0.062 0.000 1.114 204 I CA -0.866 60.395 61.300 -0.065 0.000 1.038 204 I CB 2.178 40.091 38.000 -0.145 0.000 1.238 204 I HN 0.572 nan 8.210 nan 0.000 0.420 205 R N 4.818 125.445 120.500 0.211 0.000 2.490 205 R HA 0.266 4.606 4.340 0.000 0.000 0.278 205 R C -1.695 174.669 176.300 0.108 0.000 1.069 205 R CA -1.477 54.725 56.100 0.170 0.000 1.080 205 R CB 0.418 30.841 30.300 0.206 0.000 1.030 205 R HN 0.301 nan 8.270 nan 0.000 0.491 206 P HA -0.257 nan 4.420 nan 0.000 0.216 206 P C 0.634 177.870 177.300 -0.107 0.000 1.150 206 P CA 1.433 64.462 63.100 -0.118 0.000 0.843 206 P CB -0.005 31.611 31.700 -0.140 0.000 0.787 207 E N -1.114 118.957 120.200 -0.215 0.000 2.396 207 E HA -0.172 4.178 4.350 0.000 0.000 0.200 207 E C 0.741 177.084 176.600 -0.428 0.000 1.023 207 E CA 0.894 57.065 56.400 -0.381 0.000 0.857 207 E CB -1.000 28.344 29.700 -0.593 0.000 0.775 207 E HN 0.264 nan 8.360 nan 0.000 0.525 208 F N 0.820 120.808 119.950 0.063 0.000 2.695 208 F HA 0.342 4.869 4.527 0.000 0.000 0.303 208 F C 0.688 176.717 175.800 0.381 0.000 1.091 208 F CA -0.335 57.788 58.000 0.206 0.000 1.300 208 F CB 0.474 39.512 39.000 0.063 0.000 1.071 208 F HN -0.110 nan 8.300 nan 0.000 0.578 209 I N 0.725 121.517 120.570 0.369 0.000 2.291 209 I HA 0.229 4.399 4.170 0.000 0.000 0.290 209 I C 1.426 177.580 176.117 0.061 0.000 1.050 209 I CA -0.212 61.230 61.300 0.236 0.000 1.245 209 I CB 1.296 39.396 38.000 0.167 0.000 1.405 209 I HN 0.029 nan 8.210 nan 0.000 0.478 210 R N 4.123 124.509 120.500 -0.190 0.000 2.062 210 R HA -0.025 4.315 4.340 0.000 0.000 0.229 210 R C 0.654 176.769 176.300 -0.307 0.000 1.128 210 R CA 1.352 57.033 56.100 -0.698 0.000 0.960 210 R CB 0.341 29.985 30.300 -1.095 0.000 0.855 210 R HN 0.812 nan 8.270 nan 0.000 0.432 211 S N -2.526 113.161 115.700 -0.023 0.000 2.727 211 S HA 0.456 4.926 4.470 0.000 0.000 0.278 211 S C -0.840 173.919 174.600 0.264 0.000 1.186 211 S CA -0.676 57.640 58.200 0.193 0.000 0.836 211 S CB 2.092 65.359 63.200 0.112 0.000 1.186 211 S HN 0.046 nan 8.310 nan 0.000 0.499 212 T N 0.340 115.032 114.554 0.231 0.000 2.957 212 T HA 0.532 4.882 4.350 0.000 0.000 0.336 212 T C -2.362 172.475 174.700 0.227 0.000 1.462 212 T CA -0.450 61.615 62.100 -0.057 0.000 1.073 212 T CB 0.806 69.252 68.868 -0.703 0.000 1.319 212 T HN 0.521 nan 8.240 nan 0.000 0.485 213 Y N 2.292 122.552 120.300 -0.067 0.000 2.320 213 Y HA 0.477 5.027 4.550 0.000 0.000 0.334 213 Y C 0.654 176.477 175.900 -0.129 0.000 1.055 213 Y CA -1.626 56.392 58.100 -0.136 0.000 1.143 213 Y CB 1.228 39.514 38.460 -0.290 0.000 1.193 213 Y HN 0.659 nan 8.280 nan 0.000 0.477 214 E N 3.727 123.939 120.200 0.020 0.000 2.081 214 E HA 0.284 4.635 4.350 0.000 0.000 0.281 214 E C -1.714 174.759 176.600 -0.212 0.000 0.986 214 E CA -0.346 55.985 56.400 -0.116 0.000 0.796 214 E CB 0.457 30.270 29.700 0.189 0.000 1.085 214 E HN 0.515 nan 8.360 nan 0.000 0.398 215 Y N 2.461 122.736 120.300 -0.041 0.000 2.361 215 Y HA 0.301 4.851 4.550 0.000 0.000 0.332 215 Y C -0.022 176.026 175.900 0.248 0.000 1.101 215 Y CA -0.471 57.685 58.100 0.094 0.000 1.137 215 Y CB 1.541 40.079 38.460 0.129 0.000 1.207 215 Y HN 0.498 nan 8.280 nan 0.000 0.463 216 H N 2.485 121.634 119.070 0.132 0.000 2.970 216 H HA 0.208 4.764 4.556 0.000 0.000 0.315 216 H C -0.624 174.757 175.328 0.088 0.000 0.992 216 H CA -1.055 55.038 56.048 0.075 0.000 1.363 216 H CB 0.764 30.551 29.762 0.042 0.000 1.532 216 H HN 0.806 nan 8.280 nan 0.000 0.514 217 N N 2.185 120.975 118.700 0.150 0.000 2.738 217 N HA -0.229 4.511 4.740 0.000 0.000 0.249 217 N C 1.062 176.634 175.510 0.104 0.000 1.047 217 N CA 0.754 53.860 53.050 0.094 0.000 0.707 217 N CB -0.700 37.831 38.487 0.074 0.000 0.937 217 N HN 1.099 nan 8.380 nan 0.000 0.545 218 G N -1.105 107.773 108.800 0.131 0.000 2.162 218 G HA2 -0.340 3.620 3.960 0.000 0.000 0.260 218 G HA3 -0.340 3.620 3.960 0.000 0.000 0.260 218 G C -0.218 174.838 174.900 0.261 0.000 0.976 218 G CA 0.609 45.779 45.100 0.116 0.000 0.655 218 G HN 0.556 nan 8.290 nan 0.000 0.533 219 E N -0.297 120.084 120.200 0.303 0.000 2.176 219 E HA 0.546 4.896 4.350 0.000 0.000 0.267 219 E C 0.545 177.226 176.600 0.135 0.000 0.893 219 E CA -0.955 55.578 56.400 0.222 0.000 0.761 219 E CB 1.432 31.195 29.700 0.105 0.000 1.133 219 E HN 0.336 nan 8.360 nan 0.000 0.409 220 I N 3.237 123.781 120.570 -0.042 0.000 2.683 220 I HA -0.104 4.066 4.170 0.000 0.000 0.286 220 I C 0.810 176.760 176.117 -0.279 0.000 1.175 220 I CA 0.306 61.366 61.300 -0.400 0.000 1.429 220 I CB 0.555 38.263 38.000 -0.487 0.000 1.371 220 I HN 0.483 nan 8.210 nan 0.000 0.569 221 V N 5.768 125.483 119.914 -0.331 0.000 3.359 221 V HA 0.223 4.343 4.120 0.000 0.000 0.245 221 V C 0.543 176.464 176.094 -0.289 0.000 1.247 221 V CA 0.409 62.517 62.300 -0.321 0.000 1.145 221 V CB 0.368 31.864 31.823 -0.546 0.000 0.906 221 V HN 0.791 nan 8.190 nan 0.000 0.464 222 R N -0.622 119.706 120.500 -0.286 0.000 2.692 222 R HA 0.559 4.899 4.340 0.000 0.000 0.269 222 R C -2.145 173.984 176.300 -0.285 0.000 1.030 222 R CA -0.609 55.299 56.100 -0.320 0.000 0.882 222 R CB 2.081 32.143 30.300 -0.396 0.000 1.250 222 R HN 0.131 nan 8.270 nan 0.000 0.465 223 I N 2.573 122.952 120.570 -0.318 0.000 2.439 223 I HA 0.328 4.498 4.170 0.000 0.000 0.283 223 I C -1.112 174.947 176.117 -0.096 0.000 1.023 223 I CA -0.573 60.662 61.300 -0.108 0.000 1.100 223 I CB 1.318 39.258 38.000 -0.100 0.000 1.238 223 I HN 0.491 nan 8.210 nan 0.000 0.445 224 W N 6.980 128.352 121.300 0.120 0.000 2.381 224 W HA 0.550 5.210 4.660 0.000 0.000 0.329 224 W C -0.188 176.454 176.519 0.205 0.000 1.157 224 W CA -0.412 57.044 57.345 0.185 0.000 1.240 224 W CB 1.014 30.583 29.460 0.181 0.000 1.199 224 W HN 0.094 nan 8.180 nan 0.000 0.579 225 I N 3.025 123.786 120.570 0.318 0.000 2.509 225 I HA 0.132 4.302 4.170 0.000 0.000 0.293 225 I C -0.506 175.402 176.117 -0.347 0.000 1.020 225 I CA -1.050 60.173 61.300 -0.129 0.000 1.088 225 I CB 1.626 39.332 38.000 -0.489 0.000 1.267 225 I HN 0.373 nan 8.210 nan 0.000 0.430 226 N N 8.700 127.054 118.700 -0.576 0.000 2.500 226 N HA 0.274 5.014 4.740 0.000 0.000 0.236 226 N C -1.608 173.711 175.510 -0.319 0.000 1.022 226 N CA -2.205 50.428 53.050 -0.696 0.000 0.935 226 N CB 1.257 39.088 38.487 -1.093 0.000 1.147 226 N HN 0.274 nan 8.380 nan 0.000 0.512 227 P HA -0.130 nan 4.420 nan 0.000 0.218 227 P C 0.055 177.388 177.300 0.056 0.000 1.148 227 P CA 1.205 64.301 63.100 -0.008 0.000 0.822 227 P CB 0.343 32.148 31.700 0.175 0.000 0.784 228 N N -0.818 117.901 118.700 0.032 0.000 2.449 228 N HA -0.020 4.720 4.740 0.000 0.000 0.191 228 N C 0.432 175.921 175.510 -0.035 0.000 1.161 228 N CA -0.102 52.953 53.050 0.009 0.000 0.863 228 N CB -0.578 37.926 38.487 0.029 0.000 0.980 228 N HN 0.167 nan 8.380 nan 0.000 0.458 229 F N 1.767 121.616 119.950 -0.169 0.000 2.602 229 F HA -0.074 4.453 4.527 0.000 0.000 0.367 229 F C 1.754 177.468 175.800 -0.143 0.000 1.126 229 F CA -0.655 57.244 58.000 -0.169 0.000 1.321 229 F CB 0.579 39.498 39.000 -0.135 0.000 1.094 229 F HN -0.131 nan 8.300 nan 0.000 0.594 230 I N 3.399 123.331 120.570 -1.064 0.000 2.181 230 I HA -0.325 3.845 4.170 0.000 0.000 0.247 230 I C 0.807 176.552 176.117 -0.621 0.000 1.081 230 I CA 1.757 62.545 61.300 -0.853 0.000 1.340 230 I CB -0.608 36.851 38.000 -0.901 0.000 1.036 230 I HN 0.663 nan 8.210 nan 0.000 0.417 231 N N -0.295 117.954 118.700 -0.752 0.000 2.841 231 N HA 0.269 5.009 4.740 0.000 0.000 0.257 231 N C -2.074 173.473 175.510 0.061 0.000 1.396 231 N CA -2.214 50.697 53.050 -0.231 0.000 0.823 231 N CB 0.769 39.162 38.487 -0.156 0.000 1.162 231 N HN -0.002 nan 8.380 nan 0.000 0.503 232 P HA -0.154 nan 4.420 nan 0.000 0.220 232 P C 1.363 178.742 177.300 0.131 0.000 1.144 232 P CA 0.942 64.130 63.100 0.146 0.000 0.800 232 P CB 0.226 31.982 31.700 0.094 0.000 0.772 233 S N -0.325 115.424 115.700 0.081 0.000 2.419 233 S HA -0.166 4.304 4.470 0.000 0.000 0.235 233 S C 1.835 176.480 174.600 0.075 0.000 1.019 233 S CA 2.053 60.291 58.200 0.064 0.000 0.982 233 S CB -1.752 61.468 63.200 0.033 0.000 0.789 233 S HN 0.371 nan 8.310 nan 0.000 0.490 234 T N -0.874 113.739 114.554 0.099 0.000 3.086 234 T HA 0.326 4.677 4.350 0.000 0.000 0.250 234 T C 1.622 176.369 174.700 0.078 0.000 1.074 234 T CA -0.023 62.123 62.100 0.075 0.000 0.988 234 T CB -0.473 68.423 68.868 0.046 0.000 0.988 234 T HN 0.387 nan 8.240 nan 0.000 0.530 235 L N 1.032 122.329 121.223 0.123 0.000 2.263 235 L HA -0.111 4.229 4.340 0.000 0.000 0.216 235 L C 2.668 179.613 176.870 0.125 0.000 1.111 235 L CA 1.204 56.112 54.840 0.113 0.000 0.773 235 L CB -0.742 41.438 42.059 0.202 0.000 0.906 235 L HN 0.361 nan 8.230 nan 0.000 0.439 236 N N 0.498 119.265 118.700 0.111 0.000 2.106 236 N HA -0.176 4.564 4.740 0.000 0.000 0.188 236 N C 1.229 176.786 175.510 0.078 0.000 1.029 236 N CA 1.326 54.433 53.050 0.095 0.000 0.848 236 N CB -0.062 38.468 38.487 0.072 0.000 1.007 236 N HN 0.243 nan 8.380 nan 0.000 0.423 237 D N -0.095 120.342 120.400 0.062 0.000 2.403 237 D HA -0.060 4.580 4.640 0.000 0.000 0.227 237 D C -0.083 176.266 176.300 0.082 0.000 0.995 237 D CA 0.170 54.206 54.000 0.061 0.000 0.928 237 D CB -0.255 40.569 40.800 0.041 0.000 0.887 237 D HN 0.051 nan 8.370 nan 0.000 0.529 238 V N 2.583 122.549 119.914 0.086 0.000 2.416 238 V HA -0.060 4.060 4.120 0.000 0.000 0.267 238 V C 1.052 177.224 176.094 0.131 0.000 1.007 238 V CA -0.112 62.255 62.300 0.112 0.000 1.102 238 V CB -0.567 31.319 31.823 0.106 0.000 1.035 238 V HN 0.179 nan 8.190 nan 0.000 0.473 239 S N 4.156 119.949 115.700 0.155 0.000 2.596 239 S HA 0.740 5.210 4.470 0.000 0.000 0.260 239 S C 0.356 175.061 174.600 0.174 0.000 1.336 239 S CA 0.044 58.336 58.200 0.154 0.000 0.993 239 S CB 1.538 64.845 63.200 0.177 0.000 0.923 239 S HN 1.518 nan 8.310 nan 0.000 0.567 240 G N -0.227 108.634 108.800 0.101 0.000 2.347 240 G HA2 0.446 4.406 3.960 0.000 0.000 0.303 240 G HA3 0.446 4.406 3.960 0.000 0.000 0.303 240 G C -3.489 171.373 174.900 -0.065 0.000 1.481 240 G CA -1.105 43.981 45.100 -0.023 0.000 0.914 240 G HN 0.669 nan 8.290 nan 0.000 0.638 241 P HA 0.377 nan 4.420 nan 0.000 0.269 241 P C 0.330 177.579 177.300 -0.086 0.000 1.215 241 P CA -0.157 62.884 63.100 -0.098 0.000 0.780 241 P CB 0.694 32.312 31.700 -0.137 0.000 0.898 242 S N 1.285 116.954 115.700 -0.053 0.000 2.601 242 S HA 0.231 4.701 4.470 0.000 0.000 0.271 242 S C 0.446 175.013 174.600 -0.056 0.000 1.305 242 S CA -0.700 57.474 58.200 -0.044 0.000 1.022 242 S CB 0.237 63.423 63.200 -0.024 0.000 0.940 242 S HN 0.559 nan 8.310 nan 0.000 0.525 243 N N -0.318 118.350 118.700 -0.054 0.000 2.818 243 N HA -0.135 4.605 4.740 0.000 0.000 0.250 243 N C -1.124 174.338 175.510 -0.080 0.000 1.108 243 N CA 0.783 53.799 53.050 -0.057 0.000 0.745 243 N CB -1.220 37.241 38.487 -0.044 0.000 1.104 243 N HN 0.732 nan 8.380 nan 0.000 0.557 244 I N 1.145 121.654 120.570 -0.103 0.000 2.439 244 I HA 0.119 4.289 4.170 0.000 0.000 0.283 244 I C 0.427 176.455 176.117 -0.147 0.000 1.023 244 I CA -0.757 60.458 61.300 -0.143 0.000 1.100 244 I CB 1.745 39.628 38.000 -0.195 0.000 1.238 244 I HN 0.018 nan 8.210 nan 0.000 0.445 245 S N 4.514 120.125 115.700 -0.148 0.000 2.885 245 S HA -0.098 4.373 4.470 0.000 0.000 0.334 245 S C 0.096 174.586 174.600 -0.182 0.000 1.224 245 S CA -0.163 57.946 58.200 -0.150 0.000 1.080 245 S CB 0.145 63.247 63.200 -0.164 0.000 0.801 245 S HN 0.669 nan 8.310 nan 0.000 0.510 246 K N 3.823 124.157 120.400 -0.111 0.000 2.265 246 K HA 0.334 4.654 4.320 0.000 0.000 0.242 246 K C -0.591 176.001 176.600 -0.012 0.000 1.137 246 K CA -0.490 55.758 56.287 -0.065 0.000 1.082 246 K CB 0.056 32.564 32.500 0.012 0.000 1.731 246 K HN 0.617 nan 8.250 nan 0.000 0.392 247 V N 3.124 122.938 119.914 -0.167 0.000 2.924 247 V HA 0.144 4.264 4.120 0.000 0.000 0.305 247 V C 0.098 176.321 176.094 0.216 0.000 1.073 247 V CA -0.236 62.005 62.300 -0.098 0.000 1.098 247 V CB 0.422 31.915 31.823 -0.550 0.000 1.000 247 V HN 0.395 nan 8.190 nan 0.000 0.484 248 F N 2.390 122.428 119.950 0.146 0.000 2.388 248 F HA 0.372 4.899 4.527 0.000 0.000 0.358 248 F C -0.010 176.096 175.800 0.509 0.000 1.122 248 F CA -1.093 57.089 58.000 0.303 0.000 1.056 248 F CB 0.938 40.071 39.000 0.222 0.000 1.155 248 F HN 0.635 nan 8.300 nan 0.000 0.461 249 W N 6.546 128.112 121.300 0.442 0.000 2.158 249 W HA 0.345 5.005 4.660 0.000 0.000 0.339 249 W C -0.642 176.122 176.519 0.408 0.000 1.294 249 W CA 0.343 57.996 57.345 0.514 0.000 1.231 249 W CB 0.255 30.059 29.460 0.574 0.000 1.143 249 W HN 0.642 nan 8.180 nan 0.000 0.571 250 H N 1.659 120.331 119.070 -0.663 0.000 2.974 250 H HA 0.322 4.878 4.556 0.000 0.000 0.366 250 H C -0.851 173.599 175.328 -1.464 0.000 1.155 250 H CA -1.332 54.205 56.048 -0.851 0.000 1.186 250 H CB 0.791 30.401 29.762 -0.254 0.000 1.799 250 H HN 0.552 nan 8.280 nan 0.000 0.541 251 E N 1.759 121.318 120.200 -1.068 0.000 2.565 251 E HA -0.176 4.174 4.350 0.000 0.000 0.268 251 E C -0.024 176.463 176.600 -0.189 0.000 1.000 251 E CA 0.682 56.747 56.400 -0.559 0.000 0.964 251 E CB 0.146 29.761 29.700 -0.142 0.000 0.955 251 E HN 0.786 nan 8.360 nan 0.000 0.459 252 N N 1.720 120.412 118.700 -0.014 0.000 2.681 252 N HA -0.269 4.471 4.740 0.000 0.000 0.250 252 N C -0.524 175.010 175.510 0.041 0.000 1.133 252 N CA 0.975 54.055 53.050 0.051 0.000 0.732 252 N CB -1.251 37.267 38.487 0.052 0.000 1.107 252 N HN 0.572 nan 8.380 nan 0.000 0.559 253 H N 1.518 120.446 119.070 -0.237 0.000 3.115 253 H HA 0.001 4.557 4.556 0.000 0.000 0.324 253 H C 1.628 176.949 175.328 -0.011 0.000 1.007 253 H CA 1.559 57.413 56.048 -0.323 0.000 1.385 253 H CB 0.907 30.347 29.762 -0.537 0.000 1.351 253 H HN 0.307 nan 8.280 nan 0.000 0.592 254 S N 3.133 118.981 115.700 0.246 0.000 2.383 254 S HA -0.160 4.310 4.470 0.000 0.000 0.229 254 S C 0.970 175.790 174.600 0.366 0.000 1.030 254 S CA 1.615 59.975 58.200 0.266 0.000 1.002 254 S CB 0.006 63.305 63.200 0.165 0.000 0.829 254 S HN 0.794 nan 8.310 nan 0.000 0.467 255 E N 0.343 120.909 120.200 0.610 0.000 2.499 255 E HA 0.293 4.643 4.350 0.000 0.000 0.199 255 E C 1.018 177.852 176.600 0.390 0.000 1.016 255 E CA 0.139 56.807 56.400 0.447 0.000 0.933 255 E CB 0.464 30.427 29.700 0.440 0.000 1.050 255 E HN 0.609 nan 8.360 nan 0.000 0.462 256 G N 1.098 109.979 108.800 0.135 0.000 3.448 256 G HA2 -0.039 3.921 3.960 0.000 0.000 0.261 256 G HA3 -0.039 3.921 3.960 0.000 0.000 0.261 256 G C 0.615 175.426 174.900 -0.148 0.000 1.173 256 G CA -0.215 44.672 45.100 -0.354 0.000 0.835 256 G HN 0.086 nan 8.290 nan 0.000 0.534 257 N N 0.595 119.328 118.700 0.055 0.000 2.377 257 N HA 0.023 4.763 4.740 0.000 0.000 0.259 257 N C -0.792 174.847 175.510 0.215 0.000 1.332 257 N CA -0.280 52.834 53.050 0.107 0.000 0.877 257 N CB 0.288 38.855 38.487 0.134 0.000 1.299 257 N HN 0.031 nan 8.380 nan 0.000 0.501 258 N N 2.066 120.917 118.700 0.253 0.000 2.420 258 N HA 0.211 4.951 4.740 0.000 0.000 0.262 258 N C 0.112 175.810 175.510 0.312 0.000 1.144 258 N CA 0.297 53.524 53.050 0.295 0.000 0.952 258 N CB 0.902 39.596 38.487 0.344 0.000 1.081 258 N HN 0.430 nan 8.380 nan 0.000 0.480 259 M N -1.383 118.381 119.600 0.273 0.000 2.682 259 M HA 0.478 4.958 4.480 0.000 0.000 0.272 259 M C -1.700 174.683 176.300 0.138 0.000 1.232 259 M CA -1.021 54.384 55.300 0.174 0.000 0.849 259 M CB 1.596 34.215 32.600 0.031 0.000 1.695 259 M HN -0.115 nan 8.290 nan 0.000 0.481 260 D N 2.319 122.747 120.400 0.048 0.000 2.506 260 D HA 0.054 4.694 4.640 0.000 0.000 0.234 260 D C 1.197 177.558 176.300 0.102 0.000 1.143 260 D CA 0.931 54.968 54.000 0.063 0.000 0.871 260 D CB 1.354 42.190 40.800 0.060 0.000 1.190 260 D HN 0.845 nan 8.370 nan 0.000 0.459 261 S N 2.726 118.520 115.700 0.156 0.000 2.381 261 S HA -0.353 4.117 4.470 0.000 0.000 0.230 261 S C 1.675 176.392 174.600 0.195 0.000 1.052 261 S CA 1.688 60.022 58.200 0.223 0.000 1.068 261 S CB -0.259 63.024 63.200 0.138 0.000 0.918 261 S HN 0.587 nan 8.310 nan 0.000 0.448 262 K N 1.463 121.935 120.400 0.120 0.000 2.020 262 K HA -0.111 4.209 4.320 0.000 0.000 0.212 262 K C 2.169 178.836 176.600 0.111 0.000 1.050 262 K CA 1.617 57.978 56.287 0.124 0.000 0.929 262 K CB -1.161 31.415 32.500 0.128 0.000 0.714 262 K HN 0.536 nan 8.250 nan 0.000 0.443 263 G N -0.607 108.177 108.800 -0.026 0.000 2.687 263 G HA2 -0.163 3.797 3.960 0.000 0.000 0.209 263 G HA3 -0.163 3.797 3.960 0.000 0.000 0.209 263 G C 0.620 175.292 174.900 -0.380 0.000 1.146 263 G CA 0.253 45.173 45.100 -0.299 0.000 0.787 263 G HN 0.264 nan 8.290 nan 0.000 0.532 264 F N -0.323 119.645 119.950 0.031 0.000 2.682 264 F HA 0.404 4.931 4.527 0.000 0.000 0.308 264 F C 0.593 176.411 175.800 0.031 0.000 1.093 264 F CA -1.198 56.814 58.000 0.020 0.000 1.244 264 F CB 0.665 39.675 39.000 0.016 0.000 1.052 264 F HN -0.050 nan 8.300 nan 0.000 0.573 265 I N 2.558 123.238 120.570 0.184 0.000 2.241 265 I HA 0.096 4.266 4.170 0.000 0.000 0.294 265 I C 1.013 177.192 176.117 0.103 0.000 1.145 265 I CA -0.144 61.232 61.300 0.127 0.000 1.261 265 I CB -0.253 37.805 38.000 0.097 0.000 1.475 265 I HN 0.121 nan 8.210 nan 0.000 0.533 266 L N 2.733 124.017 121.223 0.102 0.000 2.633 266 L HA -0.092 4.248 4.340 0.000 0.000 0.235 266 L C 1.825 178.731 176.870 0.061 0.000 1.163 266 L CA 0.401 55.288 54.840 0.079 0.000 0.859 266 L CB -0.338 41.768 42.059 0.079 0.000 0.973 266 L HN 0.522 nan 8.230 nan 0.000 0.451 267 D N 0.510 120.945 120.400 0.059 0.000 2.083 267 D HA -0.065 4.575 4.640 0.000 0.000 0.199 267 D C 0.873 177.197 176.300 0.041 0.000 0.980 267 D CA 1.010 55.037 54.000 0.045 0.000 0.851 267 D CB 0.269 41.095 40.800 0.043 0.000 0.997 267 D HN 0.056 nan 8.370 nan 0.000 0.449 268 L N 1.657 122.906 121.223 0.043 0.000 2.439 268 L HA 0.131 4.472 4.340 0.000 0.000 0.261 268 L C 0.130 177.030 176.870 0.049 0.000 1.153 268 L CA 0.083 54.944 54.840 0.035 0.000 0.808 268 L CB 0.856 42.929 42.059 0.023 0.000 1.126 268 L HN -0.039 nan 8.230 nan 0.000 0.460 269 D N 0.273 120.696 120.400 0.039 0.000 2.255 269 D HA 0.100 4.740 4.640 0.000 0.000 0.249 269 D C -0.816 175.525 176.300 0.068 0.000 1.078 269 D CA -0.026 54.010 54.000 0.060 0.000 0.896 269 D CB 0.865 41.692 40.800 0.044 0.000 1.194 269 D HN 0.312 nan 8.370 nan 0.000 0.429 270 Y N 1.856 122.152 120.300 -0.007 0.000 2.316 270 Y HA 0.083 4.633 4.550 0.000 0.000 0.331 270 Y C 0.525 176.437 175.900 0.019 0.000 1.083 270 Y CA -0.571 57.523 58.100 -0.011 0.000 1.206 270 Y CB 0.755 39.197 38.460 -0.029 0.000 1.195 270 Y HN 0.167 nan 8.280 nan 0.000 0.497 271 N N 5.359 123.900 118.700 -0.264 0.000 2.868 271 N HA -0.008 4.732 4.740 0.000 0.000 0.252 271 N C 0.715 176.309 175.510 0.140 0.000 1.130 271 N CA -0.114 52.925 53.050 -0.020 0.000 1.026 271 N CB 0.374 38.863 38.487 0.002 0.000 1.335 271 N HN 0.848 nan 8.380 nan 0.000 0.516 272 Q N 0.380 120.430 119.800 0.416 0.000 2.364 272 Q HA -0.104 4.236 4.340 0.000 0.000 0.209 272 Q C -0.495 175.701 176.000 0.327 0.000 0.977 272 Q CA 1.092 57.198 55.803 0.505 0.000 0.885 272 Q CB 0.147 29.067 28.738 0.304 0.000 0.941 272 Q HN 0.301 nan 8.270 nan 0.000 0.464 273 D N 0.015 120.559 120.400 0.240 0.000 2.339 273 D HA 0.057 4.697 4.640 0.000 0.000 0.217 273 D C 0.961 177.368 176.300 0.179 0.000 1.050 273 D CA -0.174 53.936 54.000 0.182 0.000 0.856 273 D CB -0.233 40.661 40.800 0.156 0.000 0.922 273 D HN 0.219 nan 8.370 nan 0.000 0.518 274 F N 1.905 121.908 119.950 0.089 0.000 2.065 274 F HA -0.207 4.320 4.527 0.000 0.000 0.298 274 F C 1.535 177.439 175.800 0.174 0.000 1.112 274 F CA 1.503 59.554 58.000 0.086 0.000 1.212 274 F CB 0.264 39.267 39.000 0.004 0.000 0.975 274 F HN -0.118 nan 8.300 nan 0.000 0.476 275 D N -0.256 120.372 120.400 0.381 0.000 2.363 275 D HA -0.057 4.583 4.640 0.000 0.000 0.226 275 D C 1.681 178.187 176.300 0.344 0.000 1.020 275 D CA 0.504 54.686 54.000 0.303 0.000 0.892 275 D CB 0.166 41.170 40.800 0.340 0.000 0.900 275 D HN 0.348 nan 8.370 nan 0.000 0.531 276 M N -0.204 119.535 119.600 0.232 0.000 2.333 276 M HA 0.088 4.568 4.480 0.000 0.000 0.257 276 M C 0.080 176.332 176.300 -0.080 0.000 1.078 276 M CA -0.353 54.988 55.300 0.069 0.000 1.005 276 M CB -0.156 32.468 32.600 0.041 0.000 1.444 276 M HN -0.158 nan 8.290 nan 0.000 0.496 277 F N 1.517 121.363 119.950 -0.172 0.000 2.472 277 F HA 0.412 4.939 4.527 0.000 0.000 0.364 277 F C 1.412 177.137 175.800 -0.124 0.000 1.090 277 F CA -0.729 57.117 58.000 -0.256 0.000 1.188 277 F CB 0.583 39.373 39.000 -0.350 0.000 1.105 277 F HN 0.237 nan 8.300 nan 0.000 0.536 278 A N 7.702 130.348 122.820 -0.291 0.000 1.906 278 A HA -0.243 4.077 4.320 0.000 0.000 0.222 278 A C -0.627 176.847 177.584 -0.182 0.000 1.282 278 A CA 2.371 54.281 52.037 -0.211 0.000 0.675 278 A CB -2.340 16.536 19.000 -0.207 0.000 0.838 278 A HN 0.675 nan 8.150 nan 0.000 0.469 279 P HA -0.046 nan 4.420 nan 0.000 0.225 279 P C 0.309 177.335 177.300 -0.458 0.000 1.148 279 P CA 1.006 63.785 63.100 -0.534 0.000 0.779 279 P CB -0.181 31.158 31.700 -0.601 0.000 0.780 280 N N -0.515 117.928 118.700 -0.429 0.000 2.314 280 N HA 0.206 4.946 4.740 0.000 0.000 0.200 280 N C 0.905 175.943 175.510 -0.788 0.000 1.135 280 N CA 0.406 53.197 53.050 -0.431 0.000 0.835 280 N CB 0.384 38.589 38.487 -0.471 0.000 0.989 280 N HN 0.154 nan 8.380 nan 0.000 0.478 281 G N -0.238 107.942 108.800 -1.033 0.000 2.488 281 G HA2 0.529 4.489 3.960 0.000 0.000 0.301 281 G HA3 0.529 4.489 3.960 0.000 0.000 0.301 281 G C -1.762 172.319 174.900 -1.365 0.000 1.339 281 G CA -0.675 43.330 45.100 -1.826 0.000 0.803 281 G HN 0.156 nan 8.290 nan 0.000 0.482 282 E N -1.764 117.499 120.200 -1.562 0.000 2.427 282 E HA 0.335 4.685 4.350 0.000 0.000 0.279 282 E C -1.577 174.655 176.600 -0.614 0.000 1.120 282 E CA -1.037 54.895 56.400 -0.780 0.000 0.869 282 E CB 0.974 30.520 29.700 -0.257 0.000 1.393 282 E HN 0.424 nan 8.360 nan 0.000 0.443 283 I N 2.903 123.363 120.570 -0.183 0.000 2.278 283 I HA 0.144 4.314 4.170 0.000 0.000 0.296 283 I C -1.317 174.751 176.117 -0.081 0.000 1.121 283 I CA -1.793 59.467 61.300 -0.067 0.000 1.267 283 I CB 0.632 38.668 38.000 0.059 0.000 1.447 283 I HN 0.487 nan 8.210 nan 0.000 0.509 284 P HA -0.155 nan 4.420 nan 0.000 0.216 284 P C -0.330 176.941 177.300 -0.050 0.000 1.153 284 P CA 1.580 64.623 63.100 -0.094 0.000 0.858 284 P CB 0.009 31.642 31.700 -0.112 0.000 0.789 285 N N -2.989 115.694 118.700 -0.028 0.000 3.378 285 N HA 0.148 4.888 4.740 0.000 0.000 0.294 285 N C -0.618 174.895 175.510 0.005 0.000 1.544 285 N CA -0.739 52.305 53.050 -0.010 0.000 0.872 285 N CB -0.523 37.958 38.487 -0.011 0.000 1.670 285 N HN -0.366 nan 8.380 nan 0.000 0.551 286 N N -1.085 117.622 118.700 0.011 0.000 2.282 286 N HA 0.248 4.988 4.740 0.000 0.000 0.240 286 N C -1.060 174.463 175.510 0.022 0.000 1.182 286 N CA -0.328 52.734 53.050 0.019 0.000 0.874 286 N CB -0.320 38.181 38.487 0.024 0.000 1.126 286 N HN 0.418 nan 8.380 nan 0.000 0.516 287 N N 0.673 119.384 118.700 0.019 0.000 2.415 287 N HA 0.148 4.888 4.740 0.000 0.000 0.248 287 N C 0.623 176.151 175.510 0.030 0.000 1.271 287 N CA -0.024 53.040 53.050 0.024 0.000 0.913 287 N CB 1.204 39.704 38.487 0.020 0.000 1.129 287 N HN 0.088 nan 8.380 nan 0.000 0.444 288 L N 0.745 121.990 121.223 0.037 0.000 2.475 288 L HA 0.199 4.539 4.340 0.000 0.000 0.250 288 L C 0.500 177.401 176.870 0.052 0.000 1.224 288 L CA -0.578 54.290 54.840 0.046 0.000 0.821 288 L CB 0.125 42.215 42.059 0.052 0.000 1.141 288 L HN 0.226 nan 8.230 nan 0.000 0.494 289 L N 0.000 121.261 121.223 0.064 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.889 54.840 0.081 0.000 0.813 289 L CB 0.000 42.121 42.059 0.103 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502