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 3dbi_1_B DATA FIRST_RESID 59 DATA SEQUENCE KSTQTLGLVV TNTLYHGIYF SELLFHAARX AEEKGRQLLL ADGKHSAEEE DATA SEQUENCE RQAIQYLLDL RCDAIXIYPR FLSVDEIDDI IDAHSQPIXV LNRRLRKNSS DATA SEQUENCE HSVWCDHKQT SFNAVAELIN AGHQEIAFLT GSXDSPTSIE RLAGYKDALA DATA SEQUENCE QHGIALNEKL IANGKWTPAS GAEGVEXLLE RGAKFSALVA SNDDXAIGAX DATA SEQUENCE KALHERGVAV PEQVSVIGFD DIAIAPYTVP ALSSVKIPVT EXIQEIIGRL DATA SEQUENCE IFXLDGGDFS PPKTFSGKLI RRDSLIAP 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 59 K HA 0.000 nan 4.320 nan 0.000 0.191 59 K C 0.000 176.595 176.600 -0.009 0.000 0.988 59 K CA 0.000 56.283 56.287 -0.007 0.000 0.838 59 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 60 S N 0.783 116.476 115.700 -0.011 0.000 2.580 60 S HA 0.062 4.532 4.470 -0.000 0.000 0.274 60 S C 1.052 175.644 174.600 -0.015 0.000 1.329 60 S CA 0.222 58.414 58.200 -0.013 0.000 1.036 60 S CB 1.424 64.615 63.200 -0.015 0.000 0.919 60 S HN 0.360 nan 8.310 nan 0.000 0.515 61 T N -0.684 113.860 114.554 -0.017 0.000 3.054 61 T HA 0.149 4.499 4.350 -0.000 0.000 0.255 61 T C -0.061 174.628 174.700 -0.018 0.000 1.035 61 T CA -0.372 61.716 62.100 -0.019 0.000 0.941 61 T CB -0.023 68.830 68.868 -0.025 0.000 1.026 61 T HN 0.557 nan 8.240 nan 0.000 0.533 62 Q N 1.162 120.952 119.800 -0.017 0.000 2.459 62 Q HA -0.114 4.226 4.340 -0.000 0.000 0.322 62 Q C -0.891 175.099 176.000 -0.017 0.000 1.427 62 Q CA 0.885 56.679 55.803 -0.016 0.000 0.861 62 Q CB -2.632 26.097 28.738 -0.014 0.000 1.137 62 Q HN 0.680 nan 8.270 nan 0.000 0.394 63 T N 0.317 114.860 114.554 -0.018 0.000 2.916 63 T HA 0.745 5.095 4.350 -0.000 0.000 0.298 63 T C -0.278 174.412 174.700 -0.016 0.000 1.031 63 T CA -0.626 61.463 62.100 -0.019 0.000 0.993 63 T CB 2.011 70.862 68.868 -0.028 0.000 1.045 63 T HN 0.263 nan 8.240 nan 0.000 0.454 64 L N 1.923 123.139 121.223 -0.011 0.000 2.365 64 L HA 0.825 5.165 4.340 -0.000 0.000 0.273 64 L C 0.234 177.107 176.870 0.005 0.000 1.000 64 L CA -0.332 54.506 54.840 -0.004 0.000 0.819 64 L CB 1.606 43.663 42.059 -0.004 0.000 1.284 64 L HN 0.849 nan 8.230 nan 0.000 0.418 65 G N 3.413 112.222 108.800 0.014 0.000 2.416 65 G HA2 0.621 4.581 3.960 -0.000 0.000 0.329 65 G HA3 0.621 4.581 3.960 -0.000 0.000 0.329 65 G C -2.027 172.905 174.900 0.054 0.000 1.173 65 G CA -0.380 44.739 45.100 0.031 0.000 0.929 65 G HN 0.423 nan 8.290 nan 0.000 0.475 66 L N 2.418 123.689 121.223 0.080 0.000 2.438 66 L HA 0.612 4.952 4.340 -0.000 0.000 0.270 66 L C -0.741 176.220 176.870 0.152 0.000 0.972 66 L CA -0.720 54.187 54.840 0.113 0.000 0.831 66 L CB 2.303 44.420 42.059 0.096 0.000 1.273 66 L HN 0.323 nan 8.230 nan 0.000 0.405 67 V N 5.685 125.699 119.914 0.167 0.000 2.406 67 V HA 0.373 4.493 4.120 -0.000 0.000 0.272 67 V C -0.060 176.145 176.094 0.185 0.000 1.043 67 V CA -0.653 61.730 62.300 0.140 0.000 0.915 67 V CB 1.483 33.363 31.823 0.095 0.000 0.988 67 V HN 0.525 nan 8.190 nan 0.000 0.466 68 V N 5.669 125.640 119.914 0.097 0.000 2.432 68 V HA 0.414 4.534 4.120 -0.000 0.000 0.271 68 V C 0.664 176.591 176.094 -0.278 0.000 1.046 68 V CA -0.106 62.138 62.300 -0.093 0.000 0.945 68 V CB 1.080 32.873 31.823 -0.049 0.000 0.992 68 V HN 1.066 nan 8.190 nan 0.000 0.471 69 T N 0.939 115.184 114.554 -0.515 0.000 2.927 69 T HA 0.339 4.689 4.350 -0.000 0.000 0.286 69 T C 0.324 174.744 174.700 -0.467 0.000 1.040 69 T CA -0.859 61.005 62.100 -0.393 0.000 1.010 69 T CB 1.192 69.868 68.868 -0.321 0.000 1.177 69 T HN 0.323 nan 8.240 nan 0.000 0.546 70 N N 1.343 119.841 118.700 -0.337 0.000 2.926 70 N HA 0.114 4.854 4.740 -0.000 0.000 0.284 70 N C 0.693 176.022 175.510 -0.302 0.000 1.303 70 N CA 0.091 52.985 53.050 -0.260 0.000 1.062 70 N CB -0.702 37.726 38.487 -0.098 0.000 1.389 70 N HN 0.805 nan 8.380 nan 0.000 0.538 71 T N -3.568 110.761 114.554 -0.375 0.000 3.337 71 T HA 0.166 4.516 4.350 -0.000 0.000 0.299 71 T C 1.296 175.922 174.700 -0.124 0.000 0.998 71 T CA -0.315 61.617 62.100 -0.280 0.000 0.948 71 T CB -0.262 68.314 68.868 -0.487 0.000 1.170 71 T HN -0.035 nan 8.240 nan 0.000 0.508 72 L N 0.270 121.332 121.223 -0.267 0.000 2.265 72 L HA 0.182 4.522 4.340 -0.000 0.000 0.215 72 L C 0.851 177.406 176.870 -0.525 0.000 1.117 72 L CA 1.634 56.235 54.840 -0.399 0.000 0.782 72 L CB -0.525 41.164 42.059 -0.617 0.000 0.914 72 L HN 0.513 nan 8.230 nan 0.000 0.441 73 Y N -4.316 116.038 120.300 0.091 0.000 2.738 73 Y HA 0.235 4.785 4.550 -0.000 0.000 0.249 73 Y C 0.330 176.285 175.900 0.092 0.000 1.157 73 Y CA -0.711 57.441 58.100 0.086 0.000 1.189 73 Y CB -0.018 38.480 38.460 0.062 0.000 1.262 73 Y HN -0.017 nan 8.280 nan 0.000 0.554 74 H N 1.296 120.414 119.070 0.080 0.000 2.882 74 H HA 0.487 5.043 4.556 -0.000 0.000 0.258 74 H C 0.776 176.161 175.328 0.095 0.000 1.579 74 H CA 0.461 56.507 56.048 -0.002 0.000 1.340 74 H CB -0.527 29.172 29.762 -0.105 0.000 1.645 74 H HN 0.534 nan 8.280 nan 0.000 0.541 75 G N 2.710 111.443 108.800 -0.112 0.000 2.698 75 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.233 75 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.233 75 G C 0.836 175.724 174.900 -0.021 0.000 1.352 75 G CA -0.003 45.037 45.100 -0.101 0.000 0.879 75 G HN 0.870 nan 8.290 nan 0.000 0.567 76 I N -2.787 117.687 120.570 -0.161 0.000 3.904 76 I HA 0.408 4.578 4.170 -0.000 0.000 0.333 76 I C 1.778 177.851 176.117 -0.073 0.000 1.361 76 I CA -0.150 61.089 61.300 -0.101 0.000 1.116 76 I CB -0.167 37.751 38.000 -0.137 0.000 1.028 76 I HN 0.483 nan 8.210 nan 0.000 0.398 77 Y N 0.983 121.295 120.300 0.020 0.000 2.070 77 Y HA -0.257 4.293 4.550 -0.000 0.000 0.280 77 Y C 2.373 178.327 175.900 0.089 0.000 1.148 77 Y CA 2.664 60.749 58.100 -0.025 0.000 1.125 77 Y CB -0.878 37.452 38.460 -0.218 0.000 0.975 77 Y HN 0.313 nan 8.280 nan 0.000 0.492 78 F N 0.841 120.968 119.950 0.295 0.000 2.113 78 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 78 F C 2.632 178.504 175.800 0.120 0.000 1.103 78 F CA 1.552 59.682 58.000 0.217 0.000 1.248 78 F CB -0.684 38.420 39.000 0.174 0.000 0.999 78 F HN 0.076 nan 8.300 nan 0.000 0.475 79 S N -0.513 115.219 115.700 0.053 0.000 2.383 79 S HA -0.157 4.313 4.470 -0.000 0.000 0.227 79 S C 1.835 176.409 174.600 -0.044 0.000 1.026 79 S CA 1.123 59.291 58.200 -0.053 0.000 0.981 79 S CB -0.613 62.605 63.200 0.031 0.000 0.818 79 S HN 0.438 nan 8.310 nan 0.000 0.472 80 E N 1.159 121.363 120.200 0.005 0.000 2.106 80 E HA 0.005 4.355 4.350 -0.000 0.000 0.192 80 E C 2.027 178.746 176.600 0.198 0.000 0.984 80 E CA 0.670 57.137 56.400 0.112 0.000 0.806 80 E CB -0.524 29.204 29.700 0.048 0.000 0.750 80 E HN 0.488 nan 8.360 nan 0.000 0.458 81 L N 0.970 122.205 121.223 0.021 0.000 2.017 81 L HA -0.127 4.213 4.340 -0.000 0.000 0.208 81 L C 2.361 179.187 176.870 -0.073 0.000 1.073 81 L CA 1.329 56.157 54.840 -0.020 0.000 0.745 81 L CB -0.709 41.319 42.059 -0.052 0.000 0.894 81 L HN 0.101 nan 8.230 nan 0.000 0.432 82 L N -1.607 119.455 121.223 -0.268 0.000 2.012 82 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 82 L C 2.383 179.214 176.870 -0.064 0.000 1.073 82 L CA 1.865 56.547 54.840 -0.264 0.000 0.748 82 L CB -0.563 41.229 42.059 -0.445 0.000 0.891 82 L HN 0.363 nan 8.230 nan 0.000 0.431 83 F N 0.087 119.956 119.950 -0.135 0.000 2.046 83 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 83 F C 2.376 178.082 175.800 -0.157 0.000 1.123 83 F CA 2.363 60.276 58.000 -0.145 0.000 1.199 83 F CB -0.480 38.414 39.000 -0.177 0.000 0.972 83 F HN 0.206 nan 8.300 nan 0.000 0.474 84 H N -0.454 118.635 119.070 0.032 0.000 2.387 84 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 84 H C 2.274 177.535 175.328 -0.112 0.000 1.090 84 H CA 1.340 57.353 56.048 -0.059 0.000 1.332 84 H CB -0.649 29.136 29.762 0.038 0.000 1.386 84 H HN 0.362 nan 8.280 nan 0.000 0.516 85 A N 0.769 123.603 122.820 0.022 0.000 1.930 85 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 85 A C 2.496 180.037 177.584 -0.073 0.000 1.175 85 A CA 1.398 53.422 52.037 -0.022 0.000 0.627 85 A CB -0.930 18.056 19.000 -0.023 0.000 0.815 85 A HN 0.468 nan 8.150 nan 0.000 0.443 86 A N -0.288 122.455 122.820 -0.130 0.000 1.898 86 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 86 A C 1.708 179.176 177.584 -0.194 0.000 1.181 86 A CA 1.245 53.188 52.037 -0.156 0.000 0.620 86 A CB -0.345 18.544 19.000 -0.184 0.000 0.819 86 A HN 0.559 nan 8.150 nan 0.000 0.442 90 E N 0.916 121.080 120.200 -0.059 0.000 2.107 90 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 90 E C 1.547 178.120 176.600 -0.044 0.000 0.982 90 E CA 1.430 57.797 56.400 -0.055 0.000 0.809 90 E CB -0.014 29.642 29.700 -0.073 0.000 0.756 90 E HN 0.744 nan 8.360 nan 0.000 0.459 91 E N -0.045 120.127 120.200 -0.047 0.000 2.106 91 E HA -0.112 4.238 4.350 -0.000 0.000 0.192 91 E C 1.672 178.259 176.600 -0.021 0.000 0.984 91 E CA 0.733 57.114 56.400 -0.033 0.000 0.806 91 E CB 0.193 29.875 29.700 -0.031 0.000 0.750 91 E HN -0.037 nan 8.360 nan 0.000 0.458 92 K N -0.625 119.763 120.400 -0.020 0.000 2.374 92 K HA 0.095 4.415 4.320 -0.000 0.000 0.196 92 K C 0.810 177.401 176.600 -0.015 0.000 1.023 92 K CA 0.627 56.906 56.287 -0.014 0.000 1.103 92 K CB 1.143 33.637 32.500 -0.010 0.000 0.848 92 K HN 0.244 nan 8.250 nan 0.000 0.528 93 G N 3.274 112.062 108.800 -0.019 0.000 2.176 93 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.252 93 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.252 93 G C -0.110 174.779 174.900 -0.017 0.000 1.024 93 G CA 0.401 45.490 45.100 -0.018 0.000 0.755 93 G HN 0.402 nan 8.290 nan 0.000 0.507 94 R N -0.497 119.991 120.500 -0.019 0.000 2.732 94 R HA 0.626 4.966 4.340 -0.000 0.000 0.278 94 R C -0.235 176.055 176.300 -0.018 0.000 0.976 94 R CA -0.955 55.135 56.100 -0.017 0.000 0.963 94 R CB 1.206 31.497 30.300 -0.016 0.000 1.150 94 R HN 0.290 nan 8.270 nan 0.000 0.478 95 Q N 1.247 121.038 119.800 -0.015 0.000 2.314 95 Q HA 0.177 4.517 4.340 -0.000 0.000 0.258 95 Q C -0.723 175.271 176.000 -0.010 0.000 0.954 95 Q CA -0.428 55.367 55.803 -0.012 0.000 0.890 95 Q CB 1.092 29.824 28.738 -0.009 0.000 1.210 95 Q HN 0.330 nan 8.270 nan 0.000 0.410 96 L N 4.083 125.302 121.223 -0.008 0.000 2.265 96 L HA 0.306 4.646 4.340 -0.000 0.000 0.289 96 L C -1.390 175.490 176.870 0.016 0.000 1.033 96 L CA -0.218 54.621 54.840 -0.001 0.000 0.814 96 L CB 0.711 42.763 42.059 -0.011 0.000 1.203 96 L HN 0.474 nan 8.230 nan 0.000 0.423 97 L N 6.053 127.292 121.223 0.027 0.000 2.309 97 L HA 0.480 4.820 4.340 -0.000 0.000 0.282 97 L C -0.372 176.547 176.870 0.081 0.000 1.036 97 L CA -0.400 54.471 54.840 0.052 0.000 0.806 97 L CB 1.713 43.796 42.059 0.039 0.000 1.220 97 L HN 0.592 nan 8.230 nan 0.000 0.429 98 L N 2.615 123.901 121.223 0.104 0.000 2.325 98 L HA 0.730 5.070 4.340 -0.000 0.000 0.278 98 L C -0.034 176.924 176.870 0.148 0.000 1.023 98 L CA -0.604 54.308 54.840 0.120 0.000 0.811 98 L CB 1.902 44.025 42.059 0.106 0.000 1.249 98 L HN 0.666 nan 8.230 nan 0.000 0.431 99 A N 1.254 124.155 122.820 0.135 0.000 2.401 99 A HA 0.508 4.828 4.320 -0.000 0.000 0.310 99 A C -1.326 176.268 177.584 0.017 0.000 1.075 99 A CA -0.544 51.548 52.037 0.091 0.000 0.746 99 A CB 1.693 20.811 19.000 0.196 0.000 1.277 99 A HN 0.650 nan 8.150 nan 0.000 0.425 100 D N 1.628 121.993 120.400 -0.058 0.000 2.313 100 D HA 0.445 5.085 4.640 -0.000 0.000 0.239 100 D C 1.233 177.478 176.300 -0.091 0.000 1.142 100 D CA 0.657 54.610 54.000 -0.079 0.000 0.847 100 D CB 1.270 42.014 40.800 -0.093 0.000 1.082 100 D HN 0.497 nan 8.370 nan 0.000 0.480 101 G N 3.462 112.203 108.800 -0.098 0.000 2.712 101 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.212 101 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.212 101 G C 0.783 175.601 174.900 -0.137 0.000 1.142 101 G CA 0.396 45.442 45.100 -0.090 0.000 0.789 101 G HN 0.672 nan 8.290 nan 0.000 0.535 102 K N -1.393 118.874 120.400 -0.222 0.000 1.791 102 K HA -0.307 4.013 4.320 -0.000 0.000 0.140 102 K C 0.245 176.517 176.600 -0.547 0.000 1.312 102 K CA 1.930 58.006 56.287 -0.351 0.000 0.382 102 K CB -0.796 31.626 32.500 -0.129 0.000 0.635 102 K HN 0.457 nan 8.250 nan 0.000 0.838 103 H N 0.103 119.109 119.070 -0.106 0.000 2.665 103 H HA 0.348 4.904 4.556 -0.000 0.000 0.248 103 H C -0.881 173.941 175.328 -0.843 0.000 1.175 103 H CA 0.304 56.227 56.048 -0.208 0.000 0.952 103 H CB 0.858 30.546 29.762 -0.123 0.000 1.883 103 H HN 0.483 nan 8.280 nan 0.000 0.623 104 S N -1.358 113.923 115.700 -0.698 0.000 2.643 104 S HA 0.626 5.096 4.470 -0.000 0.000 0.270 104 S C 1.007 175.404 174.600 -0.337 0.000 1.166 104 S CA -0.400 57.291 58.200 -0.847 0.000 0.815 104 S CB 1.304 64.246 63.200 -0.429 0.000 1.139 104 S HN 0.069 nan 8.310 nan 0.000 0.472 105 A N 0.959 123.680 122.820 -0.165 0.000 1.933 105 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 105 A C 2.005 179.580 177.584 -0.015 0.000 1.175 105 A CA 1.586 53.634 52.037 0.019 0.000 0.628 105 A CB -0.880 18.150 19.000 0.049 0.000 0.814 105 A HN 0.875 nan 8.150 nan 0.000 0.444 106 E N 0.335 120.502 120.200 -0.055 0.000 2.112 106 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 106 E C 1.553 178.130 176.600 -0.038 0.000 0.979 106 E CA 1.136 57.515 56.400 -0.036 0.000 0.814 106 E CB -0.591 29.084 29.700 -0.041 0.000 0.762 106 E HN 0.761 nan 8.360 nan 0.000 0.460 107 E N 1.259 121.419 120.200 -0.067 0.000 2.110 107 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 107 E C 2.036 178.612 176.600 -0.040 0.000 0.988 107 E CA 0.976 57.339 56.400 -0.062 0.000 0.804 107 E CB 0.011 29.657 29.700 -0.091 0.000 0.745 107 E HN 0.376 nan 8.360 nan 0.000 0.458 108 E N 0.436 120.622 120.200 -0.023 0.000 2.106 108 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 108 E C 2.154 178.764 176.600 0.017 0.000 0.984 108 E CA 0.556 56.960 56.400 0.007 0.000 0.806 108 E CB -0.022 29.704 29.700 0.044 0.000 0.750 108 E HN 0.091 nan 8.360 nan 0.000 0.458 109 R N 1.015 121.524 120.500 0.015 0.000 2.081 109 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 109 R C 2.183 178.497 176.300 0.023 0.000 1.131 109 R CA 1.538 57.651 56.100 0.021 0.000 0.960 109 R CB 0.022 30.333 30.300 0.020 0.000 0.856 109 R HN 0.173 nan 8.270 nan 0.000 0.436 110 Q N -0.422 119.387 119.800 0.016 0.000 2.084 110 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 110 Q C 2.087 178.121 176.000 0.056 0.000 0.978 110 Q CA 1.779 57.598 55.803 0.026 0.000 0.844 110 Q CB -0.088 28.649 28.738 -0.000 0.000 0.898 110 Q HN 0.449 nan 8.270 nan 0.000 0.426 111 A N 0.606 123.449 122.820 0.038 0.000 1.933 111 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 111 A C 1.993 179.651 177.584 0.125 0.000 1.175 111 A CA 1.083 53.166 52.037 0.076 0.000 0.628 111 A CB -0.560 18.457 19.000 0.028 0.000 0.814 111 A HN 0.320 nan 8.150 nan 0.000 0.444 112 I N -1.009 119.601 120.570 0.066 0.000 2.226 112 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 112 I C 2.765 178.883 176.117 0.003 0.000 1.100 112 I CA 1.675 62.995 61.300 0.033 0.000 1.374 112 I CB -0.286 37.721 38.000 0.011 0.000 1.057 112 I HN 0.343 nan 8.210 nan 0.000 0.413 113 Q N 0.550 120.362 119.800 0.020 0.000 2.050 113 Q HA -0.276 4.064 4.340 -0.000 0.000 0.202 113 Q C 2.109 178.130 176.000 0.036 0.000 0.980 113 Q CA 1.954 57.760 55.803 0.005 0.000 0.840 113 Q CB -0.684 28.077 28.738 0.038 0.000 0.898 113 Q HN 0.575 nan 8.270 nan 0.000 0.424 114 Y N -0.018 120.265 120.300 -0.028 0.000 2.165 114 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 114 Y C 1.540 177.428 175.900 -0.021 0.000 1.155 114 Y CA 1.811 59.900 58.100 -0.019 0.000 1.164 114 Y CB -0.167 38.286 38.460 -0.012 0.000 0.978 114 Y HN 0.162 nan 8.280 nan 0.000 0.513 115 L N -0.704 120.448 121.223 -0.118 0.000 2.240 115 L HA -0.142 4.198 4.340 -0.000 0.000 0.211 115 L C 2.323 179.088 176.870 -0.175 0.000 1.106 115 L CA 0.614 55.334 54.840 -0.199 0.000 0.793 115 L CB -0.410 41.628 42.059 -0.034 0.000 0.927 115 L HN 0.273 nan 8.230 nan 0.000 0.446 116 L N -0.527 120.608 121.223 -0.147 0.000 2.072 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 116 L C 2.133 178.932 176.870 -0.118 0.000 1.079 116 L CA 0.934 55.678 54.840 -0.159 0.000 0.752 116 L CB -0.475 41.414 42.059 -0.284 0.000 0.906 116 L HN 0.225 nan 8.230 nan 0.000 0.436 117 D N 0.175 120.505 120.400 -0.118 0.000 2.144 117 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 117 D C 2.227 178.450 176.300 -0.129 0.000 0.984 117 D CA 1.168 55.114 54.000 -0.091 0.000 0.834 117 D CB -0.085 40.678 40.800 -0.063 0.000 0.955 117 D HN 0.262 nan 8.370 nan 0.000 0.465 118 L N -0.128 120.958 121.223 -0.229 0.000 2.551 118 L HA 0.040 4.380 4.340 -0.000 0.000 0.228 118 L C 0.260 177.049 176.870 -0.134 0.000 1.153 118 L CA -0.044 54.664 54.840 -0.219 0.000 0.851 118 L CB 0.047 41.890 42.059 -0.359 0.000 0.959 118 L HN -0.034 nan 8.230 nan 0.000 0.451 119 R N -0.029 120.405 120.500 -0.109 0.000 3.261 119 R HA -0.152 4.188 4.340 -0.000 0.000 0.257 119 R C -0.696 175.566 176.300 -0.062 0.000 1.014 119 R CA 0.041 56.101 56.100 -0.066 0.000 0.681 119 R CB -2.843 27.430 30.300 -0.045 0.000 1.155 119 R HN 0.233 nan 8.270 nan 0.000 0.424 120 C N 0.495 119.751 119.300 -0.073 0.000 2.662 120 C HA 0.090 4.550 4.460 -0.000 0.000 0.420 120 C C 1.918 176.890 174.990 -0.031 0.000 1.314 120 C CA -0.630 58.358 59.018 -0.050 0.000 1.963 120 C CB 0.600 28.311 27.740 -0.048 0.000 2.686 120 C HN 0.493 nan 8.230 nan 0.000 0.609 121 D N 0.964 121.352 120.400 -0.020 0.000 2.219 121 D HA 0.090 4.730 4.640 -0.000 0.000 0.205 121 D C 0.666 176.964 176.300 -0.002 0.000 0.970 121 D CA 1.385 55.379 54.000 -0.011 0.000 0.851 121 D CB 0.105 40.897 40.800 -0.013 0.000 0.943 121 D HN 0.744 nan 8.370 nan 0.000 0.488 122 A N -0.678 122.142 122.820 -0.001 0.000 2.604 122 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 122 A C -1.079 176.514 177.584 0.015 0.000 1.067 122 A CA -0.634 51.410 52.037 0.012 0.000 0.683 122 A CB 1.162 20.168 19.000 0.010 0.000 1.281 122 A HN -0.008 nan 8.150 nan 0.000 0.407 126 Y N 9.931 130.300 120.300 0.116 0.000 2.721 126 Y HA 0.656 5.206 4.550 -0.000 0.000 0.328 126 Y C -2.688 173.215 175.900 0.006 0.000 1.003 126 Y CA -3.336 54.802 58.100 0.062 0.000 1.275 126 Y CB 0.606 39.128 38.460 0.105 0.000 1.097 126 Y HN 0.228 nan 8.280 nan 0.000 0.514 127 P HA 0.240 nan 4.420 nan 0.000 0.281 127 P C -0.022 177.119 177.300 -0.265 0.000 1.252 127 P CA -0.170 62.877 63.100 -0.087 0.000 0.778 127 P CB 2.025 33.735 31.700 0.016 0.000 0.895 128 R N 2.647 122.941 120.500 -0.343 0.000 2.146 128 R HA 0.205 4.545 4.340 -0.000 0.000 0.206 128 R C 0.884 176.842 176.300 -0.571 0.000 1.049 128 R CA 1.515 57.280 56.100 -0.558 0.000 1.029 128 R CB -0.621 29.248 30.300 -0.719 0.000 0.949 128 R HN 0.338 nan 8.270 nan 0.000 0.471 129 F N -0.814 119.073 119.950 -0.105 0.000 2.592 129 F HA 0.342 4.869 4.527 -0.000 0.000 0.280 129 F C 0.258 176.035 175.800 -0.040 0.000 1.083 129 F CA -0.556 57.407 58.000 -0.061 0.000 1.365 129 F CB -0.134 38.834 39.000 -0.053 0.000 1.100 129 F HN -0.119 nan 8.300 nan 0.000 0.633 130 L N 2.146 123.459 121.223 0.151 0.000 2.477 130 L HA 0.193 4.533 4.340 -0.000 0.000 0.272 130 L C 0.723 177.624 176.870 0.052 0.000 1.157 130 L CA -0.556 54.336 54.840 0.087 0.000 0.889 130 L CB -0.015 42.084 42.059 0.066 0.000 1.158 130 L HN 0.185 nan 8.230 nan 0.000 0.473 131 S N 3.481 119.209 115.700 0.045 0.000 2.614 131 S HA 0.218 4.688 4.470 -0.000 0.000 0.265 131 S C 1.472 176.086 174.600 0.023 0.000 1.303 131 S CA -0.250 57.967 58.200 0.029 0.000 1.000 131 S CB 1.080 64.295 63.200 0.025 0.000 0.935 131 S HN 0.749 nan 8.310 nan 0.000 0.551 132 V N -1.197 118.725 119.914 0.013 0.000 2.515 132 V HA -0.093 4.027 4.120 -0.000 0.000 0.250 132 V C 1.705 177.802 176.094 0.004 0.000 1.058 132 V CA 1.873 64.178 62.300 0.009 0.000 1.064 132 V CB -1.139 30.680 31.823 -0.007 0.000 0.675 132 V HN 0.794 nan 8.190 nan 0.000 0.461 133 D N 0.615 121.015 120.400 0.001 0.000 2.144 133 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 133 D C 2.287 178.589 176.300 0.004 0.000 0.978 133 D CA 1.711 55.709 54.000 -0.002 0.000 0.833 133 D CB -0.128 40.670 40.800 -0.003 0.000 0.961 133 D HN 0.665 nan 8.370 nan 0.000 0.470 134 E N 0.176 120.383 120.200 0.012 0.000 2.106 134 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 134 E C 2.308 178.921 176.600 0.021 0.000 0.984 134 E CA 0.431 56.841 56.400 0.018 0.000 0.806 134 E CB 0.033 29.747 29.700 0.023 0.000 0.750 134 E HN 0.321 nan 8.360 nan 0.000 0.458 135 I N 1.402 121.985 120.570 0.022 0.000 2.315 135 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 135 I C 1.999 178.120 176.117 0.006 0.000 1.117 135 I CA 0.749 62.064 61.300 0.025 0.000 1.404 135 I CB -0.175 37.846 38.000 0.036 0.000 1.071 135 I HN -0.003 nan 8.210 nan 0.000 0.419 136 D N 1.145 121.541 120.400 -0.006 0.000 2.123 136 D HA -0.199 4.441 4.640 -0.000 0.000 0.196 136 D C 1.733 178.018 176.300 -0.025 0.000 0.992 136 D CA 1.397 55.380 54.000 -0.029 0.000 0.833 136 D CB -0.209 40.577 40.800 -0.024 0.000 0.954 136 D HN 0.303 nan 8.370 nan 0.000 0.455 137 D N 0.094 120.491 120.400 -0.005 0.000 2.117 137 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 137 D C 2.313 178.628 176.300 0.024 0.000 0.987 137 D CA 0.417 54.418 54.000 0.002 0.000 0.829 137 D CB -0.217 40.588 40.800 0.008 0.000 0.961 137 D HN 0.333 nan 8.370 nan 0.000 0.460 138 I N 0.647 121.249 120.570 0.053 0.000 2.252 138 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 138 I C 2.388 178.603 176.117 0.163 0.000 1.102 138 I CA 0.627 62.008 61.300 0.134 0.000 1.385 138 I CB -0.157 37.903 38.000 0.099 0.000 1.064 138 I HN -0.064 nan 8.210 nan 0.000 0.414 139 I N 0.810 121.403 120.570 0.038 0.000 2.226 139 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 139 I C 2.016 178.112 176.117 -0.034 0.000 1.100 139 I CA 1.355 62.632 61.300 -0.038 0.000 1.374 139 I CB -0.473 37.387 38.000 -0.234 0.000 1.057 139 I HN 0.243 nan 8.210 nan 0.000 0.413 140 D N 1.049 121.426 120.400 -0.039 0.000 2.144 140 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 140 D C 2.150 178.414 176.300 -0.060 0.000 0.978 140 D CA 1.461 55.434 54.000 -0.045 0.000 0.833 140 D CB -0.067 40.708 40.800 -0.041 0.000 0.961 140 D HN 0.355 nan 8.370 nan 0.000 0.470 141 A N -0.227 122.542 122.820 -0.085 0.000 2.167 141 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 141 A C 0.059 177.337 177.584 -0.510 0.000 1.151 141 A CA 0.631 52.500 52.037 -0.279 0.000 0.735 141 A CB -0.249 18.550 19.000 -0.333 0.000 0.802 141 A HN 0.245 nan 8.150 nan 0.000 0.467 142 H N -2.123 116.942 119.070 -0.008 0.000 2.806 142 H HA 0.342 4.898 4.556 -0.000 0.000 0.367 142 H C 0.991 176.326 175.328 0.011 0.000 1.136 142 H CA 0.039 56.088 56.048 0.002 0.000 1.178 142 H CB 1.856 31.622 29.762 0.006 0.000 1.718 142 H HN 0.151 nan 8.280 nan 0.000 0.540 143 S N 1.610 117.386 115.700 0.127 0.000 2.489 143 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 143 S C 0.466 175.121 174.600 0.093 0.000 0.995 143 S CA 0.132 58.383 58.200 0.084 0.000 0.934 143 S CB -0.086 63.144 63.200 0.049 0.000 0.771 143 S HN 0.565 nan 8.310 nan 0.000 0.522 144 Q N 3.077 122.941 119.800 0.106 0.000 2.295 144 Q HA 0.424 4.764 4.340 -0.000 0.000 0.259 144 Q C -2.694 173.371 176.000 0.108 0.000 0.976 144 Q CA -1.894 53.954 55.803 0.075 0.000 0.923 144 Q CB 0.370 29.130 28.738 0.036 0.000 1.185 144 Q HN 0.248 nan 8.270 nan 0.000 0.410 145 P HA -0.026 nan 4.420 nan 0.000 0.263 145 P C -0.755 176.644 177.300 0.165 0.000 1.195 145 P CA 0.472 63.686 63.100 0.189 0.000 0.762 145 P CB 0.535 32.262 31.700 0.044 0.000 0.799 149 L N 4.478 125.764 121.223 0.106 0.000 2.307 149 L HA 0.739 5.079 4.340 -0.000 0.000 0.282 149 L C 0.822 177.628 176.870 -0.107 0.000 1.051 149 L CA 0.702 55.544 54.840 0.003 0.000 0.804 149 L CB 1.009 43.047 42.059 -0.035 0.000 1.197 149 L HN 0.834 nan 8.230 nan 0.000 0.431 150 N N 1.972 120.587 118.700 -0.142 0.000 2.741 150 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 150 N C -1.085 174.441 175.510 0.027 0.000 1.115 150 N CA 0.959 53.885 53.050 -0.207 0.000 0.724 150 N CB -0.475 37.453 38.487 -0.933 0.000 1.090 150 N HN 0.623 nan 8.380 nan 0.000 0.558 151 R N -0.003 120.570 120.500 0.121 0.000 2.808 151 R HA 0.452 4.792 4.340 -0.000 0.000 0.272 151 R C -0.436 175.906 176.300 0.069 0.000 0.995 151 R CA -0.705 55.455 56.100 0.100 0.000 0.917 151 R CB 1.259 31.613 30.300 0.090 0.000 1.217 151 R HN 0.163 nan 8.270 nan 0.000 0.471 152 R N 1.734 122.159 120.500 -0.125 0.000 2.310 152 R HA 0.416 4.756 4.340 -0.000 0.000 0.324 152 R C -0.549 175.637 176.300 -0.189 0.000 0.955 152 R CA -0.548 55.316 56.100 -0.392 0.000 0.830 152 R CB 0.785 30.572 30.300 -0.856 0.000 1.154 152 R HN 0.443 nan 8.270 nan 0.000 0.458 153 L N 4.660 125.841 121.223 -0.071 0.000 2.349 153 L HA 0.320 4.660 4.340 -0.000 0.000 0.275 153 L C 1.630 178.473 176.870 -0.046 0.000 1.115 153 L CA -0.211 54.614 54.840 -0.025 0.000 0.820 153 L CB 1.290 43.372 42.059 0.039 0.000 1.135 153 L HN 0.592 nan 8.230 nan 0.000 0.445 154 R N 1.667 122.139 120.500 -0.046 0.000 2.062 154 R HA -0.086 4.254 4.340 -0.000 0.000 0.226 154 R C 1.867 178.159 176.300 -0.014 0.000 1.125 154 R CA 1.186 57.260 56.100 -0.043 0.000 0.966 154 R CB 0.050 30.325 30.300 -0.041 0.000 0.861 154 R HN 0.529 nan 8.270 nan 0.000 0.433 155 K N 0.457 120.851 120.400 -0.010 0.000 2.054 155 K HA 0.033 4.353 4.320 -0.000 0.000 0.207 155 K C 0.347 176.954 176.600 0.013 0.000 1.031 155 K CA 0.683 56.969 56.287 -0.003 0.000 0.952 155 K CB 0.269 32.760 32.500 -0.015 0.000 0.775 155 K HN 0.027 nan 8.250 nan 0.000 0.447 156 N N 2.206 120.906 118.700 0.000 0.000 3.298 156 N HA -0.015 4.725 4.740 -0.000 0.000 0.292 156 N C 0.362 175.944 175.510 0.120 0.000 1.271 156 N CA 0.114 53.178 53.050 0.023 0.000 1.184 156 N CB 1.151 39.543 38.487 -0.159 0.000 1.452 156 N HN 0.296 nan 8.380 nan 0.000 0.534 157 S N -0.663 115.112 115.700 0.125 0.000 2.481 157 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 157 S C 1.908 176.637 174.600 0.215 0.000 0.996 157 S CA 0.792 59.095 58.200 0.172 0.000 0.942 157 S CB -0.112 63.187 63.200 0.164 0.000 0.768 157 S HN 0.400 nan 8.310 nan 0.000 0.520 158 S N 0.748 116.556 115.700 0.180 0.000 2.489 158 S HA 0.002 4.472 4.470 -0.000 0.000 0.228 158 S C 1.529 176.188 174.600 0.099 0.000 0.995 158 S CA 0.366 58.631 58.200 0.110 0.000 0.934 158 S CB -0.951 62.267 63.200 0.030 0.000 0.771 158 S HN 0.738 nan 8.310 nan 0.000 0.522 159 H N 1.783 120.896 119.070 0.072 0.000 2.548 159 H HA 0.180 4.736 4.556 -0.000 0.000 0.268 159 H C 0.621 176.008 175.328 0.099 0.000 0.975 159 H CA 0.821 56.913 56.048 0.073 0.000 1.195 159 H CB 0.207 30.007 29.762 0.063 0.000 1.397 159 H HN 0.591 nan 8.280 nan 0.000 0.572 160 S N 0.573 116.420 115.700 0.246 0.000 2.503 160 S HA 0.477 4.947 4.470 -0.000 0.000 0.301 160 S C -0.412 174.367 174.600 0.299 0.000 1.087 160 S CA -0.810 57.544 58.200 0.258 0.000 1.042 160 S CB 2.720 66.081 63.200 0.269 0.000 1.043 160 S HN -0.080 nan 8.310 nan 0.000 0.489 161 V N 5.058 125.112 119.914 0.232 0.000 2.378 161 V HA 0.629 4.749 4.120 -0.000 0.000 0.288 161 V C -0.433 175.776 176.094 0.192 0.000 1.016 161 V CA -0.557 61.828 62.300 0.143 0.000 0.840 161 V CB 0.669 32.523 31.823 0.053 0.000 0.994 161 V HN 0.959 nan 8.190 nan 0.000 0.431 162 W N 3.184 124.548 121.300 0.108 0.000 2.975 162 W HA 0.753 5.413 4.660 -0.000 0.000 0.342 162 W C -0.959 175.620 176.519 0.100 0.000 1.168 162 W CA -1.543 55.840 57.345 0.063 0.000 1.141 162 W CB 1.274 30.765 29.460 0.051 0.000 1.445 162 W HN 0.597 nan 8.180 nan 0.000 0.560 163 C N 2.043 121.468 119.300 0.208 0.000 2.456 163 C HA 0.307 4.767 4.460 -0.000 0.000 0.325 163 C C 0.083 175.108 174.990 0.060 0.000 1.217 163 C CA -0.271 58.739 59.018 -0.013 0.000 1.687 163 C CB 0.693 28.261 27.740 -0.286 0.000 2.270 163 C HN 0.603 nan 8.230 nan 0.000 0.499 164 D N 2.753 123.233 120.400 0.133 0.000 2.508 164 D HA 0.125 4.765 4.640 -0.000 0.000 0.224 164 D C 1.368 177.746 176.300 0.131 0.000 1.171 164 D CA 0.299 54.441 54.000 0.237 0.000 1.006 164 D CB 0.013 40.962 40.800 0.249 0.000 1.073 164 D HN 0.680 nan 8.370 nan 0.000 0.513 165 H N 1.956 121.180 119.070 0.258 0.000 2.423 165 H HA -0.115 4.441 4.556 -0.000 0.000 0.297 165 H C 1.784 177.244 175.328 0.219 0.000 1.075 165 H CA 1.059 57.242 56.048 0.225 0.000 1.342 165 H CB 0.355 30.219 29.762 0.170 0.000 1.395 165 H HN 0.345 nan 8.280 nan 0.000 0.530 166 K N 1.259 121.831 120.400 0.286 0.000 2.002 166 K HA -0.204 4.116 4.320 -0.000 0.000 0.209 166 K C 2.333 179.087 176.600 0.255 0.000 1.048 166 K CA 1.655 58.080 56.287 0.229 0.000 0.930 166 K CB 0.020 32.610 32.500 0.150 0.000 0.714 166 K HN 0.015 nan 8.250 nan 0.000 0.438 167 Q N 0.102 120.028 119.800 0.211 0.000 2.123 167 Q HA -0.051 4.289 4.340 -0.000 0.000 0.199 167 Q C 1.800 177.977 176.000 0.294 0.000 0.966 167 Q CA 2.230 58.148 55.803 0.192 0.000 0.845 167 Q CB -0.527 28.276 28.738 0.108 0.000 0.907 167 Q HN 0.462 nan 8.270 nan 0.000 0.439 168 T N -0.553 114.177 114.554 0.294 0.000 2.708 168 T HA -0.176 4.174 4.350 -0.000 0.000 0.266 168 T C 1.847 176.801 174.700 0.423 0.000 1.037 168 T CA 1.478 63.777 62.100 0.332 0.000 1.146 168 T CB -0.639 68.444 68.868 0.359 0.000 0.865 168 T HN 0.368 nan 8.240 nan 0.000 0.435 169 S N 0.385 116.396 115.700 0.518 0.000 2.359 169 S HA -0.127 4.343 4.470 -0.000 0.000 0.224 169 S C 1.764 176.617 174.600 0.421 0.000 1.035 169 S CA 1.372 59.925 58.200 0.587 0.000 1.018 169 S CB -0.675 62.826 63.200 0.502 0.000 0.876 169 S HN 0.473 nan 8.310 nan 0.000 0.448 170 F N 3.039 123.123 119.950 0.224 0.000 2.043 170 F HA -0.233 4.294 4.527 -0.000 0.000 0.297 170 F C 2.110 177.988 175.800 0.130 0.000 1.118 170 F CA 2.321 60.413 58.000 0.152 0.000 1.202 170 F CB -0.679 38.397 39.000 0.127 0.000 0.965 170 F HN 0.266 nan 8.300 nan 0.000 0.482 171 N N 0.727 119.663 118.700 0.393 0.000 2.149 171 N HA -0.182 4.558 4.740 -0.000 0.000 0.188 171 N C 1.917 177.474 175.510 0.078 0.000 1.019 171 N CA 1.538 54.727 53.050 0.232 0.000 0.857 171 N CB -0.906 37.726 38.487 0.241 0.000 0.997 171 N HN 0.483 nan 8.380 nan 0.000 0.426 172 A N 0.487 123.362 122.820 0.091 0.000 1.898 172 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 172 A C 2.458 180.041 177.584 -0.003 0.000 1.181 172 A CA 1.174 53.221 52.037 0.017 0.000 0.620 172 A CB -0.650 18.327 19.000 -0.038 0.000 0.819 172 A HN 0.107 nan 8.150 nan 0.000 0.442 173 V N -0.075 119.850 119.914 0.018 0.000 2.427 173 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 173 V C 2.996 178.968 176.094 -0.205 0.000 1.051 173 V CA 1.698 63.979 62.300 -0.032 0.000 1.048 173 V CB -1.196 30.648 31.823 0.035 0.000 0.666 173 V HN 0.591 nan 8.190 nan 0.000 0.456 174 A N -0.341 122.286 122.820 -0.322 0.000 1.972 174 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 174 A C 2.189 179.660 177.584 -0.188 0.000 1.169 174 A CA 1.759 53.551 52.037 -0.409 0.000 0.635 174 A CB -0.403 18.401 19.000 -0.327 0.000 0.810 174 A HN 0.618 nan 8.150 nan 0.000 0.446 175 E N -0.470 119.679 120.200 -0.085 0.000 2.150 175 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 175 E C 1.842 178.440 176.600 -0.003 0.000 0.985 175 E CA 0.866 57.252 56.400 -0.024 0.000 0.814 175 E CB -0.207 29.489 29.700 -0.007 0.000 0.752 175 E HN 0.633 nan 8.360 nan 0.000 0.466 176 L N 0.516 121.730 121.223 -0.015 0.000 2.072 176 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 176 L C 2.307 179.240 176.870 0.105 0.000 1.079 176 L CA 0.888 55.762 54.840 0.056 0.000 0.752 176 L CB -0.193 41.857 42.059 -0.015 0.000 0.906 176 L HN 0.120 nan 8.230 nan 0.000 0.436 177 I N -0.228 120.317 120.570 -0.042 0.000 2.202 177 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 177 I C 1.941 178.046 176.117 -0.020 0.000 1.091 177 I CA 1.017 62.272 61.300 -0.075 0.000 1.368 177 I CB -0.425 37.382 38.000 -0.321 0.000 1.058 177 I HN 0.302 nan 8.210 nan 0.000 0.410 178 N N 1.156 119.842 118.700 -0.023 0.000 2.443 178 N HA -0.087 4.653 4.740 -0.000 0.000 0.184 178 N C 1.538 177.063 175.510 0.025 0.000 1.037 178 N CA 1.274 54.339 53.050 0.026 0.000 0.896 178 N CB -0.220 38.290 38.487 0.039 0.000 0.959 178 N HN 0.361 nan 8.380 nan 0.000 0.442 179 A N -0.680 122.163 122.820 0.038 0.000 2.275 179 A HA 0.482 4.802 4.320 -0.000 0.000 0.212 179 A C 1.440 178.995 177.584 -0.048 0.000 1.201 179 A CA 0.734 52.789 52.037 0.031 0.000 0.843 179 A CB 0.031 19.087 19.000 0.093 0.000 0.873 179 A HN 0.283 nan 8.150 nan 0.000 0.492 180 G N -1.414 107.354 108.800 -0.053 0.000 2.192 180 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.193 180 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.193 180 G C -0.109 174.685 174.900 -0.178 0.000 0.999 180 G CA -0.112 44.912 45.100 -0.127 0.000 0.659 180 G HN 0.589 nan 8.290 nan 0.000 0.503 181 H N 1.003 120.078 119.070 0.008 0.000 2.668 181 H HA 0.363 4.919 4.556 -0.000 0.000 0.303 181 H C 0.821 176.161 175.328 0.020 0.000 1.074 181 H CA 0.163 56.226 56.048 0.025 0.000 1.406 181 H CB 1.468 31.253 29.762 0.038 0.000 1.442 181 H HN 0.190 nan 8.280 nan 0.000 0.482 182 Q N 2.018 121.894 119.800 0.127 0.000 2.442 182 Q HA 0.062 4.402 4.340 -0.000 0.000 0.228 182 Q C -0.096 175.968 176.000 0.107 0.000 0.902 182 Q CA 0.570 56.424 55.803 0.085 0.000 0.933 182 Q CB 0.882 29.652 28.738 0.054 0.000 1.071 182 Q HN 0.695 nan 8.270 nan 0.000 0.562 183 E N 1.165 121.454 120.200 0.149 0.000 2.073 183 E HA 0.412 4.762 4.350 -0.000 0.000 0.269 183 E C -0.754 175.989 176.600 0.238 0.000 0.917 183 E CA -0.116 56.392 56.400 0.180 0.000 0.757 183 E CB 1.160 30.967 29.700 0.179 0.000 1.111 183 E HN 0.087 nan 8.360 nan 0.000 0.410 184 I N 2.672 123.376 120.570 0.223 0.000 2.410 184 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 184 I C 0.085 176.324 176.117 0.203 0.000 1.009 184 I CA -0.810 60.625 61.300 0.224 0.000 1.111 184 I CB 1.668 39.817 38.000 0.247 0.000 1.262 184 I HN 0.451 nan 8.210 nan 0.000 0.443 185 A N 6.229 129.026 122.820 -0.038 0.000 2.351 185 A HA 0.655 4.975 4.320 -0.000 0.000 0.257 185 A C -1.091 176.351 177.584 -0.237 0.000 1.087 185 A CA 0.012 51.880 52.037 -0.281 0.000 0.798 185 A CB 0.545 18.994 19.000 -0.918 0.000 1.033 185 A HN 0.618 nan 8.150 nan 0.000 0.488 186 F N 1.074 120.724 119.950 -0.500 0.000 2.561 186 F HA 0.575 5.102 4.527 -0.000 0.000 0.313 186 F C -1.102 174.469 175.800 -0.381 0.000 1.126 186 F CA -0.675 56.981 58.000 -0.573 0.000 0.918 186 F CB 1.565 39.881 39.000 -1.139 0.000 1.199 186 F HN 0.415 nan 8.300 nan 0.000 0.444 187 L N 5.732 126.478 121.223 -0.796 0.000 2.298 187 L HA 0.423 4.763 4.340 -0.000 0.000 0.284 187 L C 0.207 176.651 176.870 -0.710 0.000 1.013 187 L CA -0.812 53.700 54.840 -0.547 0.000 0.824 187 L CB 1.688 43.507 42.059 -0.401 0.000 1.221 187 L HN 0.720 nan 8.230 nan 0.000 0.418 188 T N 0.069 114.412 114.554 -0.353 0.000 2.868 188 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 188 T C 0.716 175.088 174.700 -0.546 0.000 1.028 188 T CA -0.252 61.685 62.100 -0.271 0.000 1.059 188 T CB 1.748 70.577 68.868 -0.066 0.000 0.991 188 T HN 0.585 nan 8.240 nan 0.000 0.531 189 G N 0.911 109.207 108.800 -0.840 0.000 2.508 189 G HA2 0.463 4.423 3.960 -0.000 0.000 0.278 189 G HA3 0.463 4.423 3.960 -0.000 0.000 0.278 189 G C 0.215 174.575 174.900 -0.900 0.000 1.389 189 G CA -0.840 43.259 45.100 -1.669 0.000 1.050 189 G HN 0.866 nan 8.290 nan 0.000 0.522 193 S N 1.241 116.981 115.700 0.065 0.000 2.481 193 S HA 0.394 4.864 4.470 -0.000 0.000 0.276 193 S C -1.447 173.221 174.600 0.112 0.000 1.247 193 S CA -0.797 57.478 58.200 0.124 0.000 1.053 193 S CB 1.400 64.818 63.200 0.363 0.000 0.925 193 S HN -0.200 nan 8.310 nan 0.000 0.491 194 P HA -0.089 nan 4.420 nan 0.000 0.215 194 P C 1.441 178.797 177.300 0.093 0.000 1.157 194 P CA 1.445 64.585 63.100 0.067 0.000 0.874 194 P CB -0.135 31.596 31.700 0.052 0.000 0.790 195 T N -1.116 113.495 114.554 0.094 0.000 2.788 195 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 195 T C 2.020 176.796 174.700 0.127 0.000 1.044 195 T CA 1.813 63.923 62.100 0.017 0.000 1.139 195 T CB -0.931 67.830 68.868 -0.178 0.000 0.867 195 T HN 0.146 nan 8.240 nan 0.000 0.454 196 S N 0.552 116.410 115.700 0.263 0.000 2.383 196 S HA -0.008 4.462 4.470 -0.000 0.000 0.227 196 S C 2.048 176.702 174.600 0.090 0.000 1.026 196 S CA 0.646 58.940 58.200 0.158 0.000 0.981 196 S CB -0.465 62.752 63.200 0.029 0.000 0.818 196 S HN 0.462 nan 8.310 nan 0.000 0.472 197 I N 1.293 121.912 120.570 0.081 0.000 2.179 197 I HA -0.151 4.019 4.170 -0.000 0.000 0.242 197 I C 2.638 178.792 176.117 0.060 0.000 1.088 197 I CA 1.526 62.858 61.300 0.053 0.000 1.357 197 I CB -0.332 37.694 38.000 0.043 0.000 1.051 197 I HN 0.393 nan 8.210 nan 0.000 0.409 198 E N 0.365 120.617 120.200 0.088 0.000 2.106 198 E HA -0.194 4.156 4.350 -0.000 0.000 0.192 198 E C 2.340 179.018 176.600 0.129 0.000 0.984 198 E CA 0.874 57.342 56.400 0.114 0.000 0.806 198 E CB -0.012 29.791 29.700 0.170 0.000 0.750 198 E HN 0.424 nan 8.360 nan 0.000 0.458 199 R N 0.203 120.775 120.500 0.120 0.000 2.115 199 R HA -0.078 4.262 4.340 -0.000 0.000 0.226 199 R C 2.388 178.742 176.300 0.091 0.000 1.100 199 R CA 0.505 56.692 56.100 0.145 0.000 0.980 199 R CB -0.189 30.125 30.300 0.023 0.000 0.875 199 R HN 0.103 nan 8.270 nan 0.000 0.445 200 L N 0.709 121.915 121.223 -0.028 0.000 2.093 200 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 200 L C 2.173 178.940 176.870 -0.171 0.000 1.085 200 L CA 1.785 56.400 54.840 -0.376 0.000 0.755 200 L CB -0.525 41.437 42.059 -0.162 0.000 0.904 200 L HN 0.084 nan 8.230 nan 0.000 0.435 201 A N -0.530 122.274 122.820 -0.027 0.000 1.898 201 A HA -0.028 4.292 4.320 -0.000 0.000 0.216 201 A C 2.329 179.957 177.584 0.072 0.000 1.181 201 A CA 1.367 53.416 52.037 0.021 0.000 0.620 201 A CB -1.540 17.484 19.000 0.040 0.000 0.819 201 A HN 0.511 nan 8.150 nan 0.000 0.442 202 G N -1.664 107.214 108.800 0.129 0.000 2.432 202 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.219 202 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.219 202 G C 1.517 176.550 174.900 0.222 0.000 1.135 202 G CA 1.275 46.524 45.100 0.248 0.000 0.767 202 G HN 0.650 nan 8.290 nan 0.000 0.550 203 Y N 1.226 121.486 120.300 -0.067 0.000 2.200 203 Y HA 0.054 4.604 4.550 -0.000 0.000 0.290 203 Y C 2.700 178.528 175.900 -0.121 0.000 1.137 203 Y CA 1.914 59.915 58.100 -0.164 0.000 1.163 203 Y CB -0.064 38.066 38.460 -0.550 0.000 0.988 203 Y HN 0.120 nan 8.280 nan 0.000 0.518 204 K N -0.172 120.103 120.400 -0.208 0.000 2.103 204 K HA -0.146 4.174 4.320 -0.000 0.000 0.204 204 K C 1.719 178.250 176.600 -0.115 0.000 1.052 204 K CA 1.536 57.675 56.287 -0.246 0.000 0.945 204 K CB -0.231 32.216 32.500 -0.088 0.000 0.722 204 K HN 0.273 nan 8.250 nan 0.000 0.443 205 D N 0.426 120.845 120.400 0.032 0.000 2.144 205 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 205 D C 1.681 178.142 176.300 0.269 0.000 0.984 205 D CA 1.160 55.269 54.000 0.181 0.000 0.834 205 D CB 0.110 41.083 40.800 0.287 0.000 0.955 205 D HN 0.235 nan 8.370 nan 0.000 0.465 206 A N -0.175 122.688 122.820 0.072 0.000 1.897 206 A HA -0.053 4.267 4.320 -0.000 0.000 0.215 206 A C 2.229 179.733 177.584 -0.132 0.000 1.181 206 A CA 0.685 52.561 52.037 -0.270 0.000 0.620 206 A CB -0.606 18.038 19.000 -0.593 0.000 0.821 206 A HN 0.258 nan 8.150 nan 0.000 0.443 207 L N -0.759 120.333 121.223 -0.218 0.000 2.046 207 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 207 L C 3.102 179.947 176.870 -0.041 0.000 1.077 207 L CA 1.174 55.906 54.840 -0.181 0.000 0.747 207 L CB -0.705 41.157 42.059 -0.329 0.000 0.896 207 L HN 0.447 nan 8.230 nan 0.000 0.432 208 A N -0.482 122.326 122.820 -0.020 0.000 1.902 208 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 208 A C 2.148 179.768 177.584 0.060 0.000 1.181 208 A CA 1.402 53.451 52.037 0.020 0.000 0.623 208 A CB -0.393 18.621 19.000 0.023 0.000 0.818 208 A HN 0.486 nan 8.150 nan 0.000 0.443 209 Q N -1.674 118.201 119.800 0.125 0.000 2.451 209 Q HA -0.037 4.303 4.340 -0.000 0.000 0.206 209 Q C 0.330 176.316 176.000 -0.024 0.000 0.947 209 Q CA 0.601 56.466 55.803 0.103 0.000 0.937 209 Q CB 0.103 28.981 28.738 0.234 0.000 1.025 209 Q HN 0.871 nan 8.270 nan 0.000 0.511 210 H N -1.542 117.521 119.070 -0.011 0.000 2.528 210 H HA 0.236 4.792 4.556 -0.000 0.000 0.282 210 H C 0.810 176.127 175.328 -0.018 0.000 1.097 210 H CA 0.442 56.477 56.048 -0.021 0.000 1.121 210 H CB 0.951 30.680 29.762 -0.054 0.000 1.590 210 H HN 0.312 nan 8.280 nan 0.000 0.553 211 G N 0.922 109.758 108.800 0.061 0.000 2.153 211 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.252 211 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.252 211 G C 0.096 175.013 174.900 0.027 0.000 0.994 211 G CA 0.266 45.385 45.100 0.032 0.000 0.698 211 G HN 0.374 nan 8.290 nan 0.000 0.521 212 I N 1.319 121.903 120.570 0.024 0.000 2.342 212 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 212 I C 1.025 177.133 176.117 -0.014 0.000 1.010 212 I CA -0.395 60.907 61.300 0.003 0.000 1.308 212 I CB 1.572 39.565 38.000 -0.013 0.000 1.400 212 I HN 0.264 nan 8.210 nan 0.000 0.488 213 A N 7.121 129.939 122.820 -0.003 0.000 2.477 213 A HA 0.275 4.595 4.320 -0.000 0.000 0.246 213 A C -0.080 177.496 177.584 -0.013 0.000 1.078 213 A CA -0.351 51.683 52.037 -0.004 0.000 0.770 213 A CB 0.261 19.266 19.000 0.008 0.000 1.011 213 A HN 0.789 nan 8.150 nan 0.000 0.494 214 L N 2.974 124.186 121.223 -0.020 0.000 2.565 214 L HA 0.041 4.381 4.340 -0.000 0.000 0.275 214 L C 0.089 176.971 176.870 0.020 0.000 1.137 214 L CA -0.239 54.590 54.840 -0.018 0.000 0.915 214 L CB -0.057 41.990 42.059 -0.021 0.000 1.232 214 L HN 0.759 nan 8.230 nan 0.000 0.473 215 N N 4.116 122.844 118.700 0.046 0.000 2.439 215 N HA 0.053 4.793 4.740 -0.000 0.000 0.249 215 N C 0.724 176.284 175.510 0.083 0.000 1.003 215 N CA -0.177 52.912 53.050 0.065 0.000 0.942 215 N CB 1.027 39.562 38.487 0.080 0.000 1.115 215 N HN 0.531 nan 8.380 nan 0.000 0.505 216 E N 2.337 122.575 120.200 0.062 0.000 2.274 216 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 216 E C 0.847 177.480 176.600 0.055 0.000 0.996 216 E CA 0.633 57.069 56.400 0.060 0.000 0.840 216 E CB 0.315 30.040 29.700 0.040 0.000 0.772 216 E HN 0.566 nan 8.360 nan 0.000 0.491 217 K N 0.617 121.050 120.400 0.056 0.000 2.280 217 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 217 K C 1.734 178.364 176.600 0.050 0.000 1.047 217 K CA 0.441 56.760 56.287 0.052 0.000 0.942 217 K CB 0.085 32.622 32.500 0.062 0.000 0.739 217 K HN 0.065 nan 8.250 nan 0.000 0.457 218 L N 0.831 122.092 121.223 0.063 0.000 2.612 218 L HA 0.167 4.507 4.340 -0.000 0.000 0.230 218 L C 0.048 176.907 176.870 -0.019 0.000 1.140 218 L CA 0.048 54.905 54.840 0.029 0.000 0.896 218 L CB 0.144 42.264 42.059 0.102 0.000 1.065 218 L HN 0.077 nan 8.230 nan 0.000 0.447 219 I N 0.407 120.982 120.570 0.009 0.000 2.410 219 I HA 0.437 4.607 4.170 -0.000 0.000 0.286 219 I C -0.030 176.077 176.117 -0.018 0.000 1.009 219 I CA -0.226 61.077 61.300 0.005 0.000 1.111 219 I CB 1.716 39.748 38.000 0.053 0.000 1.262 219 I HN -0.087 nan 8.210 nan 0.000 0.443 220 A N 5.157 127.943 122.820 -0.057 0.000 2.340 220 A HA 0.735 5.055 4.320 -0.000 0.000 0.331 220 A C -0.725 176.808 177.584 -0.084 0.000 1.140 220 A CA -0.691 51.304 52.037 -0.071 0.000 0.801 220 A CB 0.873 19.814 19.000 -0.099 0.000 1.234 220 A HN 0.683 nan 8.150 nan 0.000 0.469 221 N N -0.198 118.453 118.700 -0.081 0.000 2.524 221 N HA 0.631 5.371 4.740 -0.000 0.000 0.283 221 N C 0.262 175.681 175.510 -0.151 0.000 1.142 221 N CA 0.592 53.577 53.050 -0.109 0.000 0.984 221 N CB 1.593 40.032 38.487 -0.080 0.000 1.155 221 N HN 0.909 nan 8.380 nan 0.000 0.467 222 G N -0.384 108.283 108.800 -0.223 0.000 2.949 222 G HA2 0.523 4.483 3.960 -0.000 0.000 0.285 222 G HA3 0.523 4.483 3.960 -0.000 0.000 0.285 222 G C -0.667 174.052 174.900 -0.302 0.000 1.395 222 G CA -0.585 44.367 45.100 -0.247 0.000 0.901 222 G HN 0.447 nan 8.290 nan 0.000 0.519 223 K N -0.976 119.271 120.400 -0.255 0.000 2.734 223 K HA 0.196 4.516 4.320 -0.000 0.000 0.200 223 K C -0.395 176.191 176.600 -0.023 0.000 1.120 223 K CA -0.537 55.632 56.287 -0.197 0.000 1.067 223 K CB 0.584 33.057 32.500 -0.045 0.000 0.771 223 K HN 0.640 nan 8.250 nan 0.000 0.481 224 W N 0.213 121.521 121.300 0.013 0.000 1.839 224 W HA -0.302 4.358 4.660 -0.000 0.000 0.248 224 W C 0.624 177.160 176.519 0.029 0.000 0.999 224 W CA 0.870 58.238 57.345 0.039 0.000 0.444 224 W CB -2.170 27.365 29.460 0.125 0.000 2.008 224 W HN 0.181 nan 8.180 nan 0.000 1.324 225 T N -3.014 111.647 114.554 0.179 0.000 2.922 225 T HA 0.471 4.821 4.350 -0.000 0.000 0.285 225 T C -1.184 173.555 174.700 0.066 0.000 1.005 225 T CA -1.250 60.920 62.100 0.117 0.000 1.061 225 T CB 2.186 71.101 68.868 0.080 0.000 1.007 225 T HN -0.328 nan 8.240 nan 0.000 0.502 226 P HA -0.069 nan 4.420 nan 0.000 0.216 226 P C 1.665 178.974 177.300 0.015 0.000 1.150 226 P CA 1.435 64.553 63.100 0.030 0.000 0.837 226 P CB -0.263 31.452 31.700 0.025 0.000 0.786 227 A N 0.351 123.180 122.820 0.015 0.000 1.865 227 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 227 A C 2.425 180.006 177.584 -0.005 0.000 1.191 227 A CA 2.645 54.685 52.037 0.006 0.000 0.623 227 A CB -1.718 17.286 19.000 0.007 0.000 0.826 227 A HN 0.354 nan 8.150 nan 0.000 0.444 228 S N -0.498 115.196 115.700 -0.011 0.000 2.442 228 S HA 0.031 4.500 4.470 -0.000 0.000 0.236 228 S C 1.913 176.479 174.600 -0.057 0.000 1.007 228 S CA 1.328 59.506 58.200 -0.038 0.000 0.965 228 S CB -0.929 62.239 63.200 -0.054 0.000 0.773 228 S HN 0.703 nan 8.310 nan 0.000 0.504 229 G N 1.088 109.862 108.800 -0.044 0.000 2.403 229 G HA2 0.197 4.157 3.960 -0.000 0.000 0.216 229 G HA3 0.197 4.157 3.960 -0.000 0.000 0.216 229 G C 1.594 176.473 174.900 -0.036 0.000 1.154 229 G CA 0.585 45.653 45.100 -0.054 0.000 0.784 229 G HN 0.748 nan 8.290 nan 0.000 0.538 230 A N 0.766 123.577 122.820 -0.016 0.000 1.874 230 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 230 A C 2.025 179.605 177.584 -0.007 0.000 1.189 230 A CA 1.659 53.694 52.037 -0.003 0.000 0.615 230 A CB -0.472 18.533 19.000 0.007 0.000 0.830 230 A HN 0.408 nan 8.150 nan 0.000 0.443 231 E N -0.369 119.823 120.200 -0.014 0.000 2.448 231 E HA -0.143 4.207 4.350 -0.000 0.000 0.203 231 E C 1.492 178.078 176.600 -0.025 0.000 1.046 231 E CA 0.926 57.316 56.400 -0.016 0.000 0.871 231 E CB -0.247 29.440 29.700 -0.022 0.000 0.790 231 E HN 0.572 nan 8.360 nan 0.000 0.545 232 G N -0.586 108.193 108.800 -0.037 0.000 2.828 232 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.201 232 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.201 232 G C 1.454 176.326 174.900 -0.046 0.000 1.102 232 G CA 0.146 45.209 45.100 -0.061 0.000 0.815 232 G HN 0.178 nan 8.290 nan 0.000 0.590 233 V N 1.072 120.971 119.914 -0.025 0.000 2.392 233 V HA -0.072 4.048 4.120 -0.000 0.000 0.249 233 V C 1.734 177.866 176.094 0.063 0.000 1.059 233 V CA 1.576 63.899 62.300 0.037 0.000 1.051 233 V CB -0.228 31.634 31.823 0.065 0.000 0.658 233 V HN 0.330 nan 8.190 nan 0.000 0.455 237 L N 0.872 122.192 121.223 0.162 0.000 2.291 237 L HA -0.078 4.262 4.340 -0.000 0.000 0.214 237 L C 2.300 179.212 176.870 0.070 0.000 1.120 237 L CA 1.284 56.197 54.840 0.120 0.000 0.799 237 L CB -0.154 41.958 42.059 0.088 0.000 0.925 237 L HN 0.340 nan 8.230 nan 0.000 0.446 238 E N 1.175 121.411 120.200 0.059 0.000 2.122 238 E HA -0.135 4.215 4.350 -0.000 0.000 0.190 238 E C 1.817 178.439 176.600 0.038 0.000 0.977 238 E CA 0.360 56.783 56.400 0.039 0.000 0.820 238 E CB 0.285 30.002 29.700 0.030 0.000 0.770 238 E HN 0.488 nan 8.360 nan 0.000 0.462 239 R N -0.424 120.104 120.500 0.046 0.000 2.363 239 R HA 0.137 4.477 4.340 -0.000 0.000 0.236 239 R C 0.928 177.261 176.300 0.054 0.000 0.966 239 R CA 0.704 56.830 56.100 0.044 0.000 1.100 239 R CB -0.100 30.225 30.300 0.041 0.000 1.125 239 R HN 0.133 nan 8.270 nan 0.000 0.514 240 G N 0.416 109.252 108.800 0.060 0.000 2.160 240 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.251 240 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.251 240 G C 0.307 175.255 174.900 0.079 0.000 1.008 240 G CA 0.123 45.255 45.100 0.054 0.000 0.724 240 G HN 0.726 nan 8.290 nan 0.000 0.514 241 A N -0.083 122.819 122.820 0.136 0.000 2.477 241 A HA 0.564 4.884 4.320 -0.000 0.000 0.246 241 A C 0.589 178.315 177.584 0.236 0.000 1.078 241 A CA 0.345 52.508 52.037 0.210 0.000 0.770 241 A CB 0.428 19.587 19.000 0.265 0.000 1.011 241 A HN 0.311 nan 8.150 nan 0.000 0.494 242 K N 2.002 122.516 120.400 0.190 0.000 2.221 242 K HA 0.700 5.020 4.320 -0.000 0.000 0.258 242 K C -0.999 175.723 176.600 0.205 0.000 0.944 242 K CA -0.207 56.113 56.287 0.055 0.000 0.823 242 K CB 1.331 33.835 32.500 0.006 0.000 1.113 242 K HN 0.678 nan 8.250 nan 0.000 0.431 243 F N -2.222 117.757 119.950 0.049 0.000 2.665 243 F HA 0.316 4.843 4.527 -0.000 0.000 0.308 243 F C 0.426 176.269 175.800 0.071 0.000 1.112 243 F CA -1.022 57.016 58.000 0.064 0.000 0.972 243 F CB 1.109 40.144 39.000 0.059 0.000 1.295 243 F HN 0.371 nan 8.300 nan 0.000 0.440 244 S N 0.308 116.175 115.700 0.278 0.000 2.539 244 S HA 0.784 5.254 4.470 -0.000 0.000 0.221 244 S C 0.115 174.872 174.600 0.263 0.000 0.987 244 S CA 0.290 58.642 58.200 0.254 0.000 0.929 244 S CB 0.234 63.619 63.200 0.307 0.000 0.832 244 S HN 1.409 nan 8.310 nan 0.000 0.492 245 A N 0.777 123.738 122.820 0.235 0.000 2.520 245 A HA 0.783 5.103 4.320 -0.000 0.000 0.298 245 A C -1.575 176.052 177.584 0.072 0.000 1.051 245 A CA -0.695 51.336 52.037 -0.010 0.000 0.690 245 A CB 1.498 20.274 19.000 -0.374 0.000 1.281 245 A HN 0.535 nan 8.150 nan 0.000 0.402 246 L N 2.138 123.353 121.223 -0.012 0.000 2.410 246 L HA 0.769 5.109 4.340 -0.000 0.000 0.270 246 L C -1.557 175.249 176.870 -0.106 0.000 0.983 246 L CA -0.662 54.114 54.840 -0.106 0.000 0.822 246 L CB 2.149 44.142 42.059 -0.110 0.000 1.285 246 L HN 0.489 nan 8.230 nan 0.000 0.409 247 V N 4.701 124.529 119.914 -0.144 0.000 2.357 247 V HA 0.702 4.822 4.120 -0.000 0.000 0.284 247 V C 0.342 176.234 176.094 -0.337 0.000 1.018 247 V CA -0.392 61.832 62.300 -0.126 0.000 0.841 247 V CB 1.215 33.074 31.823 0.060 0.000 0.991 247 V HN 0.854 nan 8.190 nan 0.000 0.437 248 A N 3.527 126.228 122.820 -0.198 0.000 2.306 248 A HA 0.591 4.911 4.320 -0.000 0.000 0.314 248 A C 1.154 178.680 177.584 -0.097 0.000 1.164 248 A CA -0.300 51.591 52.037 -0.242 0.000 0.822 248 A CB 0.963 19.894 19.000 -0.115 0.000 1.130 248 A HN 0.762 nan 8.150 nan 0.000 0.496 249 S N 0.926 116.461 115.700 -0.276 0.000 2.481 249 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 249 S C 0.715 175.439 174.600 0.207 0.000 0.996 249 S CA 1.150 59.247 58.200 -0.171 0.000 0.942 249 S CB -0.485 62.492 63.200 -0.372 0.000 0.768 249 S HN 0.940 nan 8.310 nan 0.000 0.520 250 N N -0.316 118.538 118.700 0.257 0.000 2.647 250 N HA 0.272 5.012 4.740 -0.000 0.000 0.266 250 N C -0.670 174.950 175.510 0.184 0.000 1.373 250 N CA -0.695 52.536 53.050 0.301 0.000 0.807 250 N CB 0.297 38.981 38.487 0.329 0.000 1.513 250 N HN -0.351 nan 8.380 nan 0.000 0.505 251 D N -0.089 120.397 120.400 0.144 0.000 2.123 251 D HA -0.076 4.564 4.640 -0.000 0.000 0.196 251 D C -0.258 176.082 176.300 0.067 0.000 0.992 251 D CA 1.404 55.453 54.000 0.083 0.000 0.833 251 D CB -0.338 40.499 40.800 0.061 0.000 0.954 251 D HN 0.589 nan 8.370 nan 0.000 0.455 255 I N 1.103 121.682 120.570 0.014 0.000 2.286 255 I HA -0.068 4.102 4.170 -0.000 0.000 0.245 255 I C 2.607 178.730 176.117 0.011 0.000 1.104 255 I CA 1.501 62.809 61.300 0.013 0.000 1.397 255 I CB -0.222 37.788 38.000 0.017 0.000 1.072 255 I HN 0.422 nan 8.210 nan 0.000 0.417 256 G N 0.823 109.630 108.800 0.012 0.000 2.422 256 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.218 256 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.218 256 G C 1.055 175.961 174.900 0.010 0.000 1.146 256 G CA 0.607 45.712 45.100 0.010 0.000 0.769 256 G HN 0.464 nan 8.290 nan 0.000 0.547 260 A N 1.550 124.408 122.820 0.064 0.000 1.968 260 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 260 A C 1.954 179.582 177.584 0.073 0.000 1.169 260 A CA 1.422 53.495 52.037 0.061 0.000 0.638 260 A CB -0.580 18.446 19.000 0.044 0.000 0.812 260 A HN 0.246 nan 8.150 nan 0.000 0.446 261 L N -1.662 119.614 121.223 0.088 0.000 2.017 261 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 261 L C 2.615 179.534 176.870 0.082 0.000 1.073 261 L CA 1.845 56.737 54.840 0.087 0.000 0.745 261 L CB -0.607 41.513 42.059 0.101 0.000 0.894 261 L HN 0.622 nan 8.230 nan 0.000 0.432 262 H N 0.165 119.246 119.070 0.019 0.000 2.353 262 H HA -0.158 4.398 4.556 -0.000 0.000 0.300 262 H C 2.010 177.343 175.328 0.009 0.000 1.090 262 H CA 1.649 57.705 56.048 0.012 0.000 1.327 262 H CB 0.228 29.998 29.762 0.012 0.000 1.383 262 H HN 0.284 nan 8.280 nan 0.000 0.508 263 E N -0.440 119.821 120.200 0.101 0.000 2.482 263 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 263 E C 1.096 177.694 176.600 -0.003 0.000 1.047 263 E CA 0.036 56.464 56.400 0.046 0.000 0.869 263 E CB 0.380 30.122 29.700 0.070 0.000 0.836 263 E HN 0.298 nan 8.360 nan 0.000 0.520 264 R N -0.589 119.904 120.500 -0.011 0.000 2.432 264 R HA 0.114 4.454 4.340 -0.000 0.000 0.260 264 R C 0.852 177.122 176.300 -0.050 0.000 0.935 264 R CA 0.452 56.540 56.100 -0.020 0.000 1.080 264 R CB 0.905 31.206 30.300 0.002 0.000 1.155 264 R HN 0.236 nan 8.270 nan 0.000 0.531 265 G N 1.024 109.768 108.800 -0.095 0.000 2.148 265 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 265 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 265 G C 0.135 174.979 174.900 -0.093 0.000 0.981 265 G CA 0.375 45.403 45.100 -0.119 0.000 0.670 265 G HN 0.141 nan 8.290 nan 0.000 0.528 266 V N 0.990 120.863 119.914 -0.067 0.000 2.432 266 V HA 0.680 4.800 4.120 -0.000 0.000 0.275 266 V C 0.944 177.026 176.094 -0.020 0.000 1.043 266 V CA -0.287 61.986 62.300 -0.046 0.000 0.925 266 V CB 1.251 33.053 31.823 -0.036 0.000 0.985 266 V HN 1.037 nan 8.190 nan 0.000 0.466 267 A N 5.330 128.140 122.820 -0.017 0.000 2.409 267 A HA 0.640 4.960 4.320 -0.000 0.000 0.262 267 A C -0.340 177.267 177.584 0.038 0.000 1.113 267 A CA -0.261 51.784 52.037 0.014 0.000 0.790 267 A CB 0.538 19.541 19.000 0.004 0.000 1.046 267 A HN 0.692 nan 8.150 nan 0.000 0.496 268 V N 5.372 125.324 119.914 0.063 0.000 2.409 268 V HA 0.391 4.511 4.120 -0.000 0.000 0.291 268 V C -1.607 174.517 176.094 0.050 0.000 1.020 268 V CA -0.817 61.519 62.300 0.060 0.000 0.848 268 V CB 1.970 33.833 31.823 0.067 0.000 0.990 268 V HN 0.906 nan 8.190 nan 0.000 0.430 269 P HA 0.158 nan 4.420 nan 0.000 0.261 269 P C 0.706 178.039 177.300 0.057 0.000 1.268 269 P CA 0.107 63.236 63.100 0.049 0.000 0.833 269 P CB 0.826 32.553 31.700 0.044 0.000 1.231 270 E N 0.627 120.851 120.200 0.041 0.000 2.058 270 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 270 E C 2.225 178.843 176.600 0.031 0.000 0.997 270 E CA 1.647 58.066 56.400 0.032 0.000 0.801 270 E CB -0.385 29.326 29.700 0.018 0.000 0.746 270 E HN 0.397 nan 8.360 nan 0.000 0.450 271 Q N -0.545 119.266 119.800 0.019 0.000 2.107 271 Q HA 0.115 4.455 4.340 -0.000 0.000 0.195 271 Q C -0.190 175.823 176.000 0.022 0.000 0.964 271 Q CA 0.605 56.408 55.803 -0.001 0.000 0.833 271 Q CB 0.807 29.521 28.738 -0.039 0.000 0.910 271 Q HN 0.044 nan 8.270 nan 0.000 0.465 272 V N 1.156 121.095 119.914 0.043 0.000 2.443 272 V HA 0.237 4.357 4.120 -0.000 0.000 0.293 272 V C -0.507 175.638 176.094 0.086 0.000 1.021 272 V CA -0.510 61.846 62.300 0.093 0.000 0.848 272 V CB 1.767 33.670 31.823 0.133 0.000 0.998 272 V HN 0.059 nan 8.190 nan 0.000 0.424 273 S N 3.422 119.161 115.700 0.064 0.000 2.565 273 S HA 0.599 5.069 4.470 -0.000 0.000 0.276 273 S C -0.223 174.360 174.600 -0.028 0.000 1.326 273 S CA -0.306 57.892 58.200 -0.002 0.000 1.045 273 S CB 1.289 64.439 63.200 -0.084 0.000 0.918 273 S HN 0.500 nan 8.310 nan 0.000 0.505 274 V N 5.055 124.955 119.914 -0.023 0.000 2.588 274 V HA 0.576 4.696 4.120 -0.000 0.000 0.304 274 V C -0.226 175.839 176.094 -0.048 0.000 1.042 274 V CA -0.719 61.565 62.300 -0.028 0.000 0.877 274 V CB 1.350 33.172 31.823 -0.002 0.000 0.996 274 V HN 0.820 nan 8.190 nan 0.000 0.425 275 I N 1.621 122.153 120.570 -0.064 0.000 2.892 275 I HA 1.083 5.253 4.170 -0.000 0.000 0.306 275 I C 0.191 176.269 176.117 -0.066 0.000 1.078 275 I CA -0.417 60.834 61.300 -0.082 0.000 1.032 275 I CB 2.422 40.349 38.000 -0.121 0.000 1.229 275 I HN 0.647 nan 8.210 nan 0.000 0.435 276 G N 2.513 111.268 108.800 -0.075 0.000 3.105 276 G HA2 0.753 4.713 3.960 -0.000 0.000 0.277 276 G HA3 0.753 4.713 3.960 -0.000 0.000 0.277 276 G C -1.805 173.060 174.900 -0.059 0.000 1.375 276 G CA -0.835 44.279 45.100 0.024 0.000 0.962 276 G HN 0.540 nan 8.290 nan 0.000 0.541 277 F N -0.785 119.189 119.950 0.040 0.000 2.551 277 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 277 F C 0.408 176.230 175.800 0.037 0.000 1.089 277 F CA -0.281 57.757 58.000 0.063 0.000 0.915 277 F CB 2.779 41.845 39.000 0.111 0.000 1.186 277 F HN 0.501 nan 8.300 nan 0.000 0.456 278 D N -0.197 120.312 120.400 0.182 0.000 3.302 278 D HA -0.156 4.484 4.640 -0.000 0.000 0.175 278 D C -0.174 176.138 176.300 0.021 0.000 0.619 278 D CA 0.986 55.030 54.000 0.073 0.000 0.807 278 D CB -0.947 39.875 40.800 0.038 0.000 1.521 278 D HN 0.686 nan 8.370 nan 0.000 0.525 279 D N 0.989 121.400 120.400 0.019 0.000 2.735 279 D HA -0.190 4.450 4.640 -0.000 0.000 0.235 279 D C 0.252 176.554 176.300 0.003 0.000 1.175 279 D CA 1.013 55.013 54.000 0.001 0.000 0.683 279 D CB -1.362 39.433 40.800 -0.009 0.000 1.008 279 D HN 0.692 nan 8.370 nan 0.000 0.416 280 I N -3.367 117.211 120.570 0.013 0.000 2.938 280 I HA 0.397 4.567 4.170 -0.000 0.000 0.285 280 I C 1.857 177.993 176.117 0.032 0.000 1.182 280 I CA -0.269 61.039 61.300 0.014 0.000 1.388 280 I CB 0.754 38.766 38.000 0.020 0.000 1.390 280 I HN 0.024 nan 8.210 nan 0.000 0.600 281 A N 4.574 127.411 122.820 0.029 0.000 2.024 281 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 281 A C 2.013 179.663 177.584 0.111 0.000 1.164 281 A CA 1.423 53.492 52.037 0.053 0.000 0.643 281 A CB -0.674 18.335 19.000 0.015 0.000 0.806 281 A HN 0.807 nan 8.150 nan 0.000 0.451 282 I N -0.284 120.338 120.570 0.085 0.000 2.546 282 I HA -0.154 4.016 4.170 -0.000 0.000 0.255 282 I C 2.831 179.048 176.117 0.166 0.000 1.163 282 I CA 0.891 62.262 61.300 0.119 0.000 1.457 282 I CB -1.413 36.620 38.000 0.055 0.000 1.092 282 I HN 0.371 nan 8.210 nan 0.000 0.434 283 A N 1.928 124.808 122.820 0.100 0.000 1.903 283 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 283 A C -0.224 177.364 177.584 0.006 0.000 1.191 283 A CA 2.012 54.078 52.037 0.048 0.000 0.638 283 A CB -2.138 16.873 19.000 0.018 0.000 0.823 283 A HN 0.311 nan 8.150 nan 0.000 0.451 284 P HA -0.033 nan 4.420 nan 0.000 0.237 284 P C 0.041 177.067 177.300 -0.456 0.000 1.178 284 P CA 0.882 63.813 63.100 -0.282 0.000 0.766 284 P CB -0.145 31.284 31.700 -0.452 0.000 0.876 285 Y N -1.494 118.798 120.300 -0.014 0.000 2.481 285 Y HA 0.138 4.688 4.550 -0.000 0.000 0.247 285 Y C 1.458 177.348 175.900 -0.018 0.000 1.151 285 Y CA -0.300 57.791 58.100 -0.015 0.000 1.238 285 Y CB -0.663 37.789 38.460 -0.014 0.000 1.179 285 Y HN -0.130 nan 8.280 nan 0.000 0.524 286 T N -1.551 113.045 114.554 0.071 0.000 2.726 286 T HA 0.340 4.690 4.350 -0.000 0.000 0.294 286 T C -0.190 174.509 174.700 -0.001 0.000 1.013 286 T CA -0.636 61.481 62.100 0.029 0.000 0.996 286 T CB 1.920 70.796 68.868 0.013 0.000 1.016 286 T HN -0.052 nan 8.240 nan 0.000 0.529 287 V N 2.784 122.688 119.914 -0.017 0.000 2.409 287 V HA 0.528 4.648 4.120 -0.000 0.000 0.290 287 V C -2.450 173.629 176.094 -0.025 0.000 1.017 287 V CA -2.007 60.278 62.300 -0.026 0.000 0.841 287 V CB 1.064 32.869 31.823 -0.030 0.000 1.003 287 V HN 0.988 nan 8.190 nan 0.000 0.426 288 P HA 0.424 nan 4.420 nan 0.000 0.276 288 P C -0.255 177.030 177.300 -0.024 0.000 1.261 288 P CA -0.383 62.709 63.100 -0.013 0.000 0.800 288 P CB 1.104 32.803 31.700 -0.003 0.000 1.066 289 A N 1.038 123.833 122.820 -0.043 0.000 2.546 289 A HA 0.136 4.456 4.320 -0.000 0.000 0.243 289 A C 0.136 177.694 177.584 -0.042 0.000 1.063 289 A CA -0.142 51.858 52.037 -0.061 0.000 0.757 289 A CB -0.862 18.078 19.000 -0.101 0.000 0.991 289 A HN 0.574 nan 8.150 nan 0.000 0.503 290 L N 3.484 124.687 121.223 -0.034 0.000 2.315 290 L HA 0.339 4.679 4.340 -0.000 0.000 0.283 290 L C 0.406 177.255 176.870 -0.036 0.000 1.089 290 L CA 0.498 55.323 54.840 -0.025 0.000 0.833 290 L CB 0.733 42.786 42.059 -0.011 0.000 1.170 290 L HN 0.582 nan 8.230 nan 0.000 0.442 291 S N 3.380 119.055 115.700 -0.042 0.000 2.533 291 S HA 0.449 4.919 4.470 -0.000 0.000 0.282 291 S C -0.016 174.539 174.600 -0.075 0.000 1.304 291 S CA -0.291 57.876 58.200 -0.056 0.000 1.063 291 S CB 0.649 63.816 63.200 -0.056 0.000 0.881 291 S HN 0.782 nan 8.310 nan 0.000 0.493 292 S N 1.870 117.518 115.700 -0.087 0.000 2.550 292 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 292 S C -1.009 173.503 174.600 -0.146 0.000 1.145 292 S CA -0.724 57.406 58.200 -0.116 0.000 0.852 292 S CB 0.986 64.155 63.200 -0.053 0.000 1.119 292 S HN 0.395 nan 8.310 nan 0.000 0.465 293 V N 4.219 123.984 119.914 -0.247 0.000 2.455 293 V HA 0.350 4.470 4.120 -0.000 0.000 0.273 293 V C 0.481 176.557 176.094 -0.029 0.000 1.045 293 V CA -0.234 61.947 62.300 -0.199 0.000 0.976 293 V CB 0.830 32.384 31.823 -0.449 0.000 0.993 293 V HN 0.758 nan 8.190 nan 0.000 0.475 294 K N 5.627 126.024 120.400 -0.004 0.000 2.258 294 K HA 0.417 4.737 4.320 -0.000 0.000 0.284 294 K C -0.756 175.877 176.600 0.054 0.000 1.051 294 K CA -0.616 55.681 56.287 0.018 0.000 0.923 294 K CB 0.620 33.120 32.500 0.000 0.000 1.046 294 K HN 0.476 nan 8.250 nan 0.000 0.474 295 I N 6.644 127.245 120.570 0.052 0.000 2.359 295 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 295 I C -1.906 174.195 176.117 -0.026 0.000 0.987 295 I CA -2.851 58.487 61.300 0.063 0.000 1.225 295 I CB 1.133 39.203 38.000 0.116 0.000 1.366 295 I HN 0.560 nan 8.210 nan 0.000 0.466 296 P HA 0.140 nan 4.420 nan 0.000 0.237 296 P C 0.932 178.103 177.300 -0.214 0.000 1.788 296 P CA -0.057 62.992 63.100 -0.084 0.000 1.061 296 P CB 0.449 32.149 31.700 0.000 0.000 1.967 297 V N 1.821 121.602 119.914 -0.222 0.000 2.307 297 V HA -0.207 3.913 4.120 -0.000 0.000 0.245 297 V C 2.435 178.368 176.094 -0.270 0.000 1.045 297 V CA 2.443 64.565 62.300 -0.296 0.000 1.024 297 V CB -1.517 30.051 31.823 -0.426 0.000 0.651 297 V HN 0.311 nan 8.190 nan 0.000 0.449 298 T N -0.622 113.807 114.554 -0.209 0.000 2.746 298 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 298 T C 0.899 175.462 174.700 -0.228 0.000 1.039 298 T CA 1.038 63.026 62.100 -0.188 0.000 1.142 298 T CB -0.164 68.652 68.868 -0.085 0.000 0.866 298 T HN 0.532 nan 8.240 nan 0.000 0.444 302 Q N 1.317 120.954 119.800 -0.271 0.000 2.124 302 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 302 Q C 1.819 177.792 176.000 -0.045 0.000 0.977 302 Q CA 2.394 58.113 55.803 -0.141 0.000 0.850 302 Q CB 0.181 28.866 28.738 -0.088 0.000 0.901 302 Q HN 0.427 nan 8.270 nan 0.000 0.429 303 E N 1.049 121.234 120.200 -0.025 0.000 2.072 303 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 303 E C 1.639 178.252 176.600 0.023 0.000 0.985 303 E CA 0.862 57.294 56.400 0.053 0.000 0.801 303 E CB -0.204 29.617 29.700 0.201 0.000 0.750 303 E HN 0.369 nan 8.360 nan 0.000 0.452 304 I N -0.028 120.533 120.570 -0.016 0.000 2.315 304 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 304 I C 1.569 177.687 176.117 0.003 0.000 1.117 304 I CA 0.636 61.934 61.300 -0.004 0.000 1.404 304 I CB 0.049 38.043 38.000 -0.010 0.000 1.071 304 I HN 0.209 nan 8.210 nan 0.000 0.419 305 I N 0.635 121.201 120.570 -0.007 0.000 2.202 305 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 305 I C 2.646 178.783 176.117 0.032 0.000 1.091 305 I CA 1.660 62.968 61.300 0.012 0.000 1.368 305 I CB -2.021 35.988 38.000 0.015 0.000 1.058 305 I HN 0.279 nan 8.210 nan 0.000 0.410 306 G N 0.434 109.256 108.800 0.036 0.000 2.418 306 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 306 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 306 G C 1.930 176.883 174.900 0.088 0.000 1.158 306 G CA 0.655 45.792 45.100 0.061 0.000 0.771 306 G HN 0.241 nan 8.290 nan 0.000 0.545 307 R N -0.750 119.787 120.500 0.061 0.000 2.081 307 R HA 0.024 4.364 4.340 -0.000 0.000 0.235 307 R C 2.428 178.771 176.300 0.072 0.000 1.131 307 R CA 0.975 57.112 56.100 0.061 0.000 0.960 307 R CB -0.472 29.832 30.300 0.008 0.000 0.856 307 R HN 0.357 nan 8.270 nan 0.000 0.436 308 L N 0.450 121.694 121.223 0.036 0.000 2.056 308 L HA -0.051 4.289 4.340 -0.000 0.000 0.207 308 L C 1.801 178.690 176.870 0.031 0.000 1.078 308 L CA 1.610 56.458 54.840 0.014 0.000 0.749 308 L CB -0.357 41.707 42.059 0.009 0.000 0.901 308 L HN 0.227 nan 8.230 nan 0.000 0.433 309 I N -1.477 119.129 120.570 0.060 0.000 2.208 309 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 309 I C 1.423 177.593 176.117 0.087 0.000 1.097 309 I CA 0.669 62.008 61.300 0.065 0.000 1.363 309 I CB -0.307 37.740 38.000 0.077 0.000 1.051 309 I HN 0.181 nan 8.210 nan 0.000 0.413 313 D N 0.380 120.714 120.400 -0.110 0.000 2.441 313 D HA 0.382 5.022 4.640 -0.000 0.000 0.210 313 D C 1.112 177.347 176.300 -0.109 0.000 1.102 313 D CA 1.148 55.101 54.000 -0.078 0.000 0.840 313 D CB 1.384 42.169 40.800 -0.026 0.000 0.990 313 D HN 0.386 nan 8.370 nan 0.000 0.505 314 G N 0.673 109.322 108.800 -0.251 0.000 2.512 314 G HA2 0.175 4.135 3.960 -0.000 0.000 0.254 314 G HA3 0.175 4.135 3.960 -0.000 0.000 0.254 314 G C 0.631 175.541 174.900 0.016 0.000 1.199 314 G CA -0.123 44.789 45.100 -0.313 0.000 0.941 314 G HN 1.067 nan 8.290 nan 0.000 0.569 315 G N -0.725 108.170 108.800 0.157 0.000 2.482 315 G HA2 0.422 4.382 3.960 -0.000 0.000 0.214 315 G HA3 0.422 4.382 3.960 -0.000 0.000 0.214 315 G C -0.638 174.517 174.900 0.425 0.000 1.271 315 G CA 1.013 46.274 45.100 0.268 0.000 0.944 315 G HN 2.343 nan 8.290 nan 0.000 0.568 316 D N -0.438 120.125 120.400 0.271 0.000 2.757 316 D HA 0.641 5.281 4.640 -0.000 0.000 0.249 316 D C 0.128 176.341 176.300 -0.145 0.000 1.168 316 D CA -0.620 53.421 54.000 0.068 0.000 0.870 316 D CB 0.751 41.524 40.800 -0.045 0.000 1.411 316 D HN 0.739 nan 8.370 nan 0.000 0.525 317 F N 1.832 121.450 119.950 -0.554 0.000 2.389 317 F HA 0.544 5.071 4.527 -0.000 0.000 0.337 317 F C 0.424 176.038 175.800 -0.308 0.000 1.112 317 F CA -1.043 56.582 58.000 -0.625 0.000 1.192 317 F CB 0.937 39.258 39.000 -1.131 0.000 1.185 317 F HN 0.173 nan 8.300 nan 0.000 0.552 318 S N 4.148 119.824 115.700 -0.041 0.000 2.499 318 S HA 0.337 4.807 4.470 -0.000 0.000 0.275 318 S C -2.257 172.415 174.600 0.120 0.000 1.257 318 S CA -1.506 56.674 58.200 -0.033 0.000 1.050 318 S CB -0.131 63.056 63.200 -0.020 0.000 0.937 318 S HN 0.549 nan 8.310 nan 0.000 0.490 319 P HA 0.130 nan 4.420 nan 0.000 0.261 319 P C -2.541 174.784 177.300 0.042 0.000 1.183 319 P CA -0.967 62.227 63.100 0.156 0.000 0.761 319 P CB -0.831 30.895 31.700 0.045 0.000 0.785 320 P HA -0.022 nan 4.420 nan 0.000 0.257 320 P C 0.232 177.442 177.300 -0.151 0.000 1.162 320 P CA 0.756 63.816 63.100 -0.066 0.000 0.762 320 P CB 0.244 31.904 31.700 -0.067 0.000 0.753 321 K N 1.461 121.717 120.400 -0.240 0.000 2.126 321 K HA 0.404 4.724 4.320 -0.000 0.000 0.257 321 K C 0.594 176.771 176.600 -0.705 0.000 1.007 321 K CA -0.317 55.675 56.287 -0.491 0.000 0.928 321 K CB 0.769 32.852 32.500 -0.694 0.000 1.013 321 K HN 0.318 nan 8.250 nan 0.000 0.473 322 T N 0.910 115.002 114.554 -0.770 0.000 2.940 322 T HA 0.624 4.974 4.350 -0.000 0.000 0.288 322 T C -1.368 172.767 174.700 -0.942 0.000 1.033 322 T CA -0.657 60.973 62.100 -0.784 0.000 1.033 322 T CB 0.351 68.929 68.868 -0.482 0.000 1.079 322 T HN 0.282 nan 8.240 nan 0.000 0.496 323 F N 1.769 121.513 119.950 -0.343 0.000 2.565 323 F HA 0.652 5.179 4.527 -0.000 0.000 0.313 323 F C 0.405 176.127 175.800 -0.131 0.000 1.091 323 F CA -0.646 57.234 58.000 -0.201 0.000 0.915 323 F CB 2.421 41.309 39.000 -0.188 0.000 1.208 323 F HN 0.652 nan 8.300 nan 0.000 0.453 324 S N 0.414 116.186 115.700 0.121 0.000 2.618 324 S HA 0.921 5.391 4.470 -0.000 0.000 0.277 324 S C -0.632 174.039 174.600 0.118 0.000 1.138 324 S CA -0.814 57.447 58.200 0.102 0.000 0.844 324 S CB 1.647 64.897 63.200 0.083 0.000 1.127 324 S HN 0.939 nan 8.310 nan 0.000 0.474 325 G N 0.055 108.936 108.800 0.136 0.000 2.511 325 G HA2 0.702 4.662 3.960 -0.000 0.000 0.316 325 G HA3 0.702 4.662 3.960 -0.000 0.000 0.316 325 G C -1.063 173.895 174.900 0.097 0.000 1.210 325 G CA -1.083 44.092 45.100 0.126 0.000 0.969 325 G HN 1.002 nan 8.290 nan 0.000 0.492 326 K N -0.749 119.687 120.400 0.060 0.000 2.422 326 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 326 K C -1.073 175.521 176.600 -0.009 0.000 0.933 326 K CA -1.001 55.306 56.287 0.033 0.000 0.798 326 K CB 2.136 34.654 32.500 0.030 0.000 1.238 326 K HN 0.355 nan 8.250 nan 0.000 0.428 327 L N 3.644 124.849 121.223 -0.030 0.000 2.462 327 L HA 0.308 4.648 4.340 -0.000 0.000 0.272 327 L C -0.945 175.898 176.870 -0.045 0.000 1.166 327 L CA 0.171 54.969 54.840 -0.069 0.000 0.880 327 L CB 0.066 42.081 42.059 -0.073 0.000 1.142 327 L HN 0.688 nan 8.230 nan 0.000 0.473 328 I N 5.709 126.247 120.570 -0.054 0.000 2.312 328 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 328 I C 0.194 176.285 176.117 -0.043 0.000 1.008 328 I CA -0.707 60.569 61.300 -0.039 0.000 1.226 328 I CB 0.819 38.798 38.000 -0.035 0.000 1.371 328 I HN 0.553 nan 8.210 nan 0.000 0.468 329 R N 6.211 126.691 120.500 -0.032 0.000 2.347 329 R HA 0.421 4.761 4.340 -0.000 0.000 0.304 329 R C -0.370 175.911 176.300 -0.032 0.000 1.072 329 R CA 0.198 56.281 56.100 -0.029 0.000 0.980 329 R CB 0.574 30.864 30.300 -0.017 0.000 0.986 329 R HN 0.563 nan 8.270 nan 0.000 0.448 330 R N 1.041 121.520 120.500 -0.035 0.000 2.987 330 R HA 0.227 4.567 4.340 -0.000 0.000 0.248 330 R C 0.071 176.353 176.300 -0.029 0.000 1.264 330 R CA -1.012 55.064 56.100 -0.040 0.000 1.026 330 R CB 0.769 31.038 30.300 -0.053 0.000 1.286 330 R HN 0.508 nan 8.270 nan 0.000 0.483 331 D N 0.562 120.943 120.400 -0.032 0.000 2.265 331 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 331 D C 1.471 177.766 176.300 -0.007 0.000 0.977 331 D CA 1.699 55.688 54.000 -0.019 0.000 0.871 331 D CB -0.109 40.676 40.800 -0.024 0.000 0.925 331 D HN 0.463 nan 8.370 nan 0.000 0.485 332 S N -0.441 115.252 115.700 -0.012 0.000 2.555 332 S HA -0.035 4.435 4.470 -0.000 0.000 0.230 332 S C 0.650 175.251 174.600 0.001 0.000 0.978 332 S CA -0.250 57.948 58.200 -0.003 0.000 0.934 332 S CB -0.011 63.183 63.200 -0.011 0.000 0.766 332 S HN 0.138 nan 8.310 nan 0.000 0.533 333 L N 1.707 122.931 121.223 0.001 0.000 2.349 333 L HA 0.772 5.112 4.340 -0.000 0.000 0.278 333 L C -0.848 176.049 176.870 0.045 0.000 0.996 333 L CA -1.113 53.736 54.840 0.016 0.000 0.825 333 L CB 1.518 43.573 42.059 -0.006 0.000 1.243 333 L HN 0.348 nan 8.230 nan 0.000 0.412 334 I N 2.279 122.904 120.570 0.092 0.000 3.457 334 I HA 0.985 5.154 4.170 -0.000 0.000 0.307 334 I C -0.350 175.854 176.117 0.145 0.000 1.138 334 I CA -0.912 60.443 61.300 0.091 0.000 0.974 334 I CB 1.515 39.550 38.000 0.058 0.000 1.324 334 I HN 0.600 nan 8.210 nan 0.000 0.485 335 A N 1.856 124.711 122.820 0.058 0.000 2.301 335 A HA 0.824 5.144 4.320 -0.000 0.000 0.298 335 A C -2.128 175.419 177.584 -0.060 0.000 1.185 335 A CA -1.208 50.816 52.037 -0.021 0.000 0.830 335 A CB -0.733 18.249 19.000 -0.029 0.000 1.112 335 A HN 0.717 nan 8.150 nan 0.000 0.508 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.032 63.100 -0.112 0.000 0.800 336 P CB 0.000 31.578 31.700 -0.204 0.000 0.726