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 1y1j_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLSXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE XHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.691 176.870 -0.298 0.000 1.165 86 L CA 0.000 54.572 54.840 -0.447 0.000 0.813 86 L CB 0.000 41.632 42.059 -0.712 0.000 0.961 87 A N -0.399 122.262 122.820 -0.265 0.000 3.308 87 A HA 0.520 4.838 4.320 -0.003 0.000 0.275 87 A C 0.366 178.032 177.584 0.137 0.000 0.950 87 A CA 0.247 52.268 52.037 -0.026 0.000 0.987 87 A CB -0.687 18.347 19.000 0.057 0.000 1.146 87 A HN 1.260 nan 8.150 nan 0.000 0.488 88 H N 0.499 119.579 119.070 0.017 0.000 2.556 88 H HA 0.003 4.557 4.556 -0.003 0.000 0.273 88 H C 1.657 177.106 175.328 0.203 0.000 1.030 88 H CA 0.703 56.744 56.048 -0.010 0.000 1.156 88 H CB 0.446 30.076 29.762 -0.219 0.000 1.326 88 H HN 0.648 nan 8.280 nan 0.000 0.609 89 S N 0.111 115.983 115.700 0.288 0.000 2.629 89 S HA 0.021 4.489 4.470 -0.003 0.000 0.236 89 S C 0.588 175.299 174.600 0.185 0.000 1.010 89 S CA -0.857 57.487 58.200 0.240 0.000 0.981 89 S CB 0.081 63.400 63.200 0.199 0.000 0.919 89 S HN 0.340 nan 8.310 nan 0.000 0.514 90 K N 1.514 122.036 120.400 0.203 0.000 2.414 90 K HA 0.321 4.639 4.320 -0.003 0.000 0.272 90 K C -0.278 176.360 176.600 0.064 0.000 0.993 90 K CA -0.100 56.257 56.287 0.115 0.000 0.964 90 K CB 0.330 32.903 32.500 0.122 0.000 0.925 90 K HN 0.237 nan 8.250 nan 0.000 0.487 91 M N 2.502 122.127 119.600 0.042 0.000 2.644 91 M HA 0.330 4.808 4.480 -0.003 0.000 0.316 91 M C -0.490 175.845 176.300 0.058 0.000 1.200 91 M CA -1.389 53.940 55.300 0.049 0.000 0.944 91 M CB 2.110 34.757 32.600 0.077 0.000 1.691 91 M HN 0.637 nan 8.290 nan 0.000 0.471 92 V N -0.582 119.346 119.914 0.024 0.000 2.815 92 V HA 0.745 4.863 4.120 -0.003 0.000 0.314 92 V C -2.808 173.213 176.094 -0.122 0.000 1.064 92 V CA -2.244 60.042 62.300 -0.024 0.000 0.952 92 V CB 1.491 33.257 31.823 -0.095 0.000 1.020 92 V HN 0.659 nan 8.190 nan 0.000 0.439 93 P HA 0.391 nan 4.420 nan 0.000 0.287 93 P C -0.815 176.101 177.300 -0.640 0.000 1.294 93 P CA -0.092 62.627 63.100 -0.634 0.000 0.776 93 P CB 0.913 32.331 31.700 -0.470 0.000 0.889 94 I N 6.458 126.509 120.570 -0.865 0.000 2.325 94 I HA 0.258 4.426 4.170 -0.003 0.000 0.291 94 I C -1.779 173.972 176.117 -0.610 0.000 1.019 94 I CA -2.917 57.819 61.300 -0.939 0.000 1.302 94 I CB 0.865 38.153 38.000 -1.187 0.000 1.401 94 I HN 0.166 nan 8.210 nan 0.000 0.485 95 P HA 0.185 nan 4.420 nan 0.000 0.274 95 P C -0.441 176.870 177.300 0.017 0.000 1.231 95 P CA -0.459 62.511 63.100 -0.217 0.000 0.790 95 P CB 0.962 32.562 31.700 -0.166 0.000 0.951 96 A N 1.768 124.607 122.820 0.032 0.000 2.531 96 A HA 0.510 4.828 4.320 -0.003 0.000 0.236 96 A C 0.789 178.440 177.584 0.111 0.000 1.062 96 A CA 1.022 53.103 52.037 0.074 0.000 0.760 96 A CB -0.929 18.090 19.000 0.032 0.000 0.995 96 A HN 0.810 nan 8.150 nan 0.000 0.501 97 G N -0.619 108.211 108.800 0.050 0.000 2.441 97 G HA2 0.533 4.491 3.960 -0.003 0.000 0.294 97 G HA3 0.533 4.491 3.960 -0.003 0.000 0.294 97 G C -1.529 173.341 174.900 -0.050 0.000 1.393 97 G CA -0.191 44.951 45.100 0.070 0.000 0.796 97 G HN 1.157 nan 8.290 nan 0.000 0.494 98 V N 0.586 120.532 119.914 0.052 0.000 2.513 98 V HA 0.840 4.958 4.120 -0.003 0.000 0.299 98 V C -0.429 175.800 176.094 0.225 0.000 1.035 98 V CA -0.533 61.806 62.300 0.064 0.000 0.889 98 V CB 0.823 32.663 31.823 0.028 0.000 0.988 98 V HN 1.048 nan 8.190 nan 0.000 0.440 99 F N 0.910 120.849 119.950 -0.018 0.000 2.664 99 F HA 0.763 5.288 4.527 -0.003 0.000 0.317 99 F C -0.325 175.528 175.800 0.089 0.000 1.108 99 F CA -1.045 57.022 58.000 0.112 0.000 0.957 99 F CB 1.481 40.634 39.000 0.254 0.000 1.365 99 F HN 0.266 nan 8.300 nan 0.000 0.475 100 T N 3.801 118.338 114.554 -0.029 0.000 2.747 100 T HA 0.367 4.715 4.350 -0.003 0.000 0.301 100 T C -0.235 174.244 174.700 -0.368 0.000 0.952 100 T CA -0.240 61.732 62.100 -0.212 0.000 0.983 100 T CB 0.170 69.047 68.868 0.016 0.000 0.930 100 T HN 0.738 nan 8.240 nan 0.000 0.494 101 M N 3.476 122.667 119.600 -0.682 0.000 2.274 101 M HA 0.520 4.998 4.480 -0.003 0.000 0.344 101 M C 0.837 177.028 176.300 -0.182 0.000 1.161 101 M CA 0.756 55.831 55.300 -0.374 0.000 1.126 101 M CB 0.237 32.567 32.600 -0.449 0.000 1.522 101 M HN 0.868 nan 8.290 nan 0.000 0.461 102 G N 1.946 110.697 108.800 -0.083 0.000 2.645 102 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.246 102 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.246 102 G C -0.491 174.350 174.900 -0.099 0.000 1.322 102 G CA -0.096 44.944 45.100 -0.099 0.000 0.898 102 G HN 1.036 nan 8.290 nan 0.000 0.573 103 T N -1.700 112.796 114.554 -0.096 0.000 3.012 103 T HA 0.533 4.881 4.350 -0.003 0.000 0.330 103 T C -0.331 174.322 174.700 -0.077 0.000 1.321 103 T CA 0.448 62.487 62.100 -0.101 0.000 1.067 103 T CB 1.588 70.384 68.868 -0.121 0.000 1.235 103 T HN 0.445 nan 8.240 nan 0.000 0.479 104 D N 2.162 122.519 120.400 -0.071 0.000 2.340 104 D HA 0.144 4.782 4.640 -0.003 0.000 0.220 104 D C 0.052 176.322 176.300 -0.050 0.000 1.039 104 D CA 0.335 54.304 54.000 -0.051 0.000 0.866 104 D CB 0.415 41.190 40.800 -0.042 0.000 0.913 104 D HN 0.552 nan 8.370 nan 0.000 0.523 105 D N 1.004 121.365 120.400 -0.064 0.000 2.795 105 D HA 0.134 4.772 4.640 -0.003 0.000 0.335 105 D C -2.498 173.760 176.300 -0.069 0.000 1.262 105 D CA -2.111 51.853 54.000 -0.059 0.000 0.885 105 D CB 0.809 41.570 40.800 -0.064 0.000 1.047 105 D HN -0.059 nan 8.370 nan 0.000 0.500 106 P HA 0.045 nan 4.420 nan 0.000 0.268 106 P C 0.314 177.584 177.300 -0.051 0.000 1.205 106 P CA -0.073 62.989 63.100 -0.063 0.000 0.771 106 P CB 1.390 33.065 31.700 -0.041 0.000 0.858 107 Q N 1.583 121.338 119.800 -0.076 0.000 2.373 107 Q HA 0.233 4.571 4.340 -0.003 0.000 0.210 107 Q C 0.638 176.636 176.000 -0.004 0.000 0.913 107 Q CA 0.834 56.617 55.803 -0.033 0.000 0.911 107 Q CB 0.435 29.114 28.738 -0.097 0.000 1.040 107 Q HN 0.558 nan 8.270 nan 0.000 0.521 108 I N 1.247 121.800 120.570 -0.029 0.000 2.595 108 I HA 0.199 4.367 4.170 -0.003 0.000 0.275 108 I C 0.721 176.843 176.117 0.009 0.000 1.092 108 I CA -0.233 61.069 61.300 0.003 0.000 1.145 108 I CB 1.245 39.249 38.000 0.006 0.000 1.276 108 I HN -0.170 nan 8.210 nan 0.000 0.497 109 K N 2.432 122.836 120.400 0.007 0.000 2.147 109 K HA -0.194 4.124 4.320 -0.003 0.000 0.205 109 K C 1.861 178.464 176.600 0.005 0.000 1.049 109 K CA 1.180 57.467 56.287 -0.000 0.000 0.936 109 K CB 0.069 32.568 32.500 -0.002 0.000 0.722 109 K HN 0.536 nan 8.250 nan 0.000 0.446 110 Q N 1.046 120.860 119.800 0.023 0.000 2.297 110 Q HA -0.189 4.150 4.340 -0.003 0.000 0.208 110 Q C 0.516 176.567 176.000 0.085 0.000 0.981 110 Q CA 1.452 57.278 55.803 0.038 0.000 0.876 110 Q CB 0.170 28.936 28.738 0.046 0.000 0.921 110 Q HN 0.210 nan 8.270 nan 0.000 0.446 111 D N -0.870 119.598 120.400 0.112 0.000 2.340 111 D HA 0.104 4.742 4.640 -0.003 0.000 0.220 111 D C 0.484 176.828 176.300 0.074 0.000 1.039 111 D CA 0.851 54.995 54.000 0.240 0.000 0.866 111 D CB 0.198 41.154 40.800 0.260 0.000 0.913 111 D HN 0.434 nan 8.370 nan 0.000 0.523 112 G N 1.713 110.498 108.800 -0.026 0.000 2.295 112 G HA2 -0.351 3.607 3.960 -0.003 0.000 0.287 112 G HA3 -0.351 3.607 3.960 -0.003 0.000 0.287 112 G C 0.831 175.772 174.900 0.068 0.000 1.055 112 G CA 0.298 45.360 45.100 -0.064 0.000 0.922 112 G HN 0.357 nan 8.290 nan 0.000 0.503 113 E N -0.389 119.821 120.200 0.018 0.000 2.204 113 E HA 0.212 4.560 4.350 -0.003 0.000 0.194 113 E C 1.786 178.372 176.600 -0.024 0.000 0.989 113 E CA 0.887 57.279 56.400 -0.014 0.000 0.824 113 E CB 0.109 29.784 29.700 -0.041 0.000 0.756 113 E HN 0.844 nan 8.360 nan 0.000 0.477 114 A N 1.869 124.690 122.820 0.001 0.000 2.311 114 A HA 0.483 4.801 4.320 -0.003 0.000 0.334 114 A C -2.413 175.209 177.584 0.063 0.000 1.139 114 A CA -1.510 50.527 52.037 -0.001 0.000 0.830 114 A CB 0.640 19.631 19.000 -0.016 0.000 1.234 114 A HN -0.117 nan 8.150 nan 0.000 0.483 115 P HA 0.466 nan 4.420 nan 0.000 0.282 115 P C -0.323 176.947 177.300 -0.050 0.000 1.259 115 P CA -0.237 62.856 63.100 -0.012 0.000 0.826 115 P CB 1.237 32.932 31.700 -0.007 0.000 1.064 116 A N 2.901 125.682 122.820 -0.065 0.000 2.540 116 A HA 0.299 4.617 4.320 -0.003 0.000 0.239 116 A C 0.653 178.179 177.584 -0.098 0.000 1.061 116 A CA 0.214 52.196 52.037 -0.092 0.000 0.758 116 A CB -0.398 18.556 19.000 -0.077 0.000 0.991 116 A HN 0.680 nan 8.150 nan 0.000 0.502 117 R N 2.286 122.697 120.500 -0.148 0.000 2.604 117 R HA 0.498 4.837 4.340 -0.003 0.000 0.270 117 R C -1.338 174.826 176.300 -0.227 0.000 1.052 117 R CA -1.032 54.977 56.100 -0.152 0.000 0.902 117 R CB 1.100 31.317 30.300 -0.139 0.000 1.233 117 R HN 0.568 nan 8.270 nan 0.000 0.455 118 R N 1.812 122.207 120.500 -0.175 0.000 2.265 118 R HA 0.410 4.748 4.340 -0.003 0.000 0.314 118 R C -0.549 175.621 176.300 -0.218 0.000 1.053 118 R CA -0.678 55.303 56.100 -0.199 0.000 0.931 118 R CB 1.421 31.659 30.300 -0.104 0.000 1.024 118 R HN 0.438 nan 8.270 nan 0.000 0.457 119 V N 2.508 122.230 119.914 -0.320 0.000 2.656 119 V HA 0.338 4.456 4.120 -0.003 0.000 0.307 119 V C 0.075 176.116 176.094 -0.089 0.000 1.051 119 V CA -0.742 61.425 62.300 -0.221 0.000 0.893 119 V CB 2.414 34.059 31.823 -0.297 0.000 0.999 119 V HN 0.688 nan 8.190 nan 0.000 0.426 120 T N 6.021 120.544 114.554 -0.051 0.000 2.767 120 T HA 0.620 4.968 4.350 -0.003 0.000 0.284 120 T C -0.498 174.166 174.700 -0.060 0.000 0.973 120 T CA -0.240 61.831 62.100 -0.047 0.000 0.996 120 T CB 0.696 69.541 68.868 -0.037 0.000 0.927 120 T HN 0.294 nan 8.240 nan 0.000 0.456 121 I N 3.197 123.687 120.570 -0.132 0.000 2.436 121 I HA 0.335 4.503 4.170 -0.003 0.000 0.289 121 I C -0.062 176.026 176.117 -0.049 0.000 1.010 121 I CA -0.962 60.257 61.300 -0.136 0.000 1.098 121 I CB 1.857 39.664 38.000 -0.322 0.000 1.266 121 I HN 0.518 nan 8.210 nan 0.000 0.434 122 D N 3.955 124.356 120.400 0.002 0.000 2.362 122 D HA 0.310 4.948 4.640 -0.003 0.000 0.242 122 D C 0.497 176.891 176.300 0.156 0.000 1.132 122 D CA 0.018 54.049 54.000 0.051 0.000 0.907 122 D CB 1.186 42.009 40.800 0.038 0.000 1.195 122 D HN 0.624 nan 8.370 nan 0.000 0.429 123 A N 1.372 124.257 122.820 0.109 0.000 2.565 123 A HA 0.393 4.711 4.320 -0.003 0.000 0.237 123 A C -0.251 177.432 177.584 0.165 0.000 1.053 123 A CA 0.358 52.439 52.037 0.073 0.000 0.755 123 A CB -0.532 18.437 19.000 -0.052 0.000 0.980 123 A HN 0.501 nan 8.150 nan 0.000 0.506 124 F N -0.147 119.686 119.950 -0.194 0.000 2.985 124 F HA 0.739 5.264 4.527 -0.003 0.000 0.322 124 F C -1.619 173.972 175.800 -0.349 0.000 1.187 124 F CA -1.928 55.986 58.000 -0.143 0.000 0.910 124 F CB 0.758 39.757 39.000 -0.002 0.000 1.411 124 F HN 0.403 nan 8.300 nan 0.000 0.492 125 Y N 1.409 121.606 120.300 -0.170 0.000 2.409 125 Y HA 0.700 5.248 4.550 -0.003 0.000 0.339 125 Y C -0.335 175.440 175.900 -0.208 0.000 1.033 125 Y CA -0.892 57.046 58.100 -0.270 0.000 1.094 125 Y CB 2.179 40.591 38.460 -0.080 0.000 1.210 125 Y HN 0.713 nan 8.280 nan 0.000 0.456 126 M N 2.584 122.096 119.600 -0.146 0.000 2.395 126 M HA 0.393 4.871 4.480 -0.003 0.000 0.307 126 M C -1.465 174.846 176.300 0.018 0.000 1.091 126 M CA -0.623 54.669 55.300 -0.014 0.000 0.919 126 M CB 1.125 33.656 32.600 -0.114 0.000 1.662 126 M HN 0.487 nan 8.290 nan 0.000 0.440 127 D N 3.366 123.814 120.400 0.081 0.000 2.533 127 D HA 0.153 4.792 4.640 -0.003 0.000 0.236 127 D C 0.751 177.033 176.300 -0.030 0.000 1.137 127 D CA 0.617 54.652 54.000 0.059 0.000 0.867 127 D CB 1.082 41.950 40.800 0.114 0.000 1.170 127 D HN 0.774 nan 8.370 nan 0.000 0.474 128 A N 3.284 126.015 122.820 -0.148 0.000 1.969 128 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 128 A C 0.106 177.477 177.584 -0.355 0.000 1.169 128 A CA 1.208 53.041 52.037 -0.340 0.000 0.635 128 A CB -0.182 18.433 19.000 -0.642 0.000 0.810 128 A HN 0.558 nan 8.150 nan 0.000 0.445 129 Y N -0.694 119.651 120.300 0.075 0.000 2.536 129 Y HA 0.494 5.042 4.550 -0.003 0.000 0.347 129 Y C 0.109 175.997 175.900 -0.021 0.000 1.000 129 Y CA -1.717 56.386 58.100 0.005 0.000 1.051 129 Y CB 0.816 39.208 38.460 -0.115 0.000 1.259 129 Y HN 0.168 nan 8.280 nan 0.000 0.468 130 E N 0.594 120.867 120.200 0.122 0.000 2.467 130 E HA 0.133 4.481 4.350 -0.003 0.000 0.264 130 E C -0.756 175.777 176.600 -0.112 0.000 1.020 130 E CA -0.174 56.221 56.400 -0.007 0.000 0.945 130 E CB 0.545 30.241 29.700 -0.005 0.000 0.942 130 E HN 0.273 nan 8.360 nan 0.000 0.449 131 V N 3.373 123.076 119.914 -0.351 0.000 2.529 131 V HA -0.034 4.084 4.120 -0.003 0.000 0.292 131 V C 0.592 176.523 176.094 -0.273 0.000 1.028 131 V CA 0.147 62.189 62.300 -0.431 0.000 1.074 131 V CB 0.497 31.708 31.823 -1.019 0.000 0.958 131 V HN 0.752 nan 8.190 nan 0.000 0.481 132 S N 4.474 120.104 115.700 -0.116 0.000 2.669 132 S HA 0.277 4.745 4.470 -0.003 0.000 0.270 132 S C 1.048 175.690 174.600 0.068 0.000 1.225 132 S CA -0.693 57.490 58.200 -0.028 0.000 0.991 132 S CB 0.863 64.066 63.200 0.005 0.000 0.987 132 S HN 0.637 nan 8.310 nan 0.000 0.552 133 N N 1.276 120.061 118.700 0.142 0.000 2.094 133 N HA -0.109 4.629 4.740 -0.003 0.000 0.191 133 N C 1.684 177.385 175.510 0.318 0.000 1.023 133 N CA 1.969 55.192 53.050 0.287 0.000 0.857 133 N CB -1.236 37.407 38.487 0.261 0.000 1.013 133 N HN 0.758 nan 8.380 nan 0.000 0.426 134 T N 1.825 116.512 114.554 0.222 0.000 2.746 134 T HA -0.069 4.279 4.350 -0.003 0.000 0.267 134 T C 1.607 176.438 174.700 0.220 0.000 1.039 134 T CA 0.932 63.157 62.100 0.208 0.000 1.142 134 T CB -0.044 68.917 68.868 0.156 0.000 0.866 134 T HN 0.224 nan 8.240 nan 0.000 0.444 135 E N 0.632 120.958 120.200 0.211 0.000 2.077 135 E HA -0.051 4.297 4.350 -0.003 0.000 0.193 135 E C 1.874 178.667 176.600 0.323 0.000 0.989 135 E CA 0.836 57.396 56.400 0.266 0.000 0.800 135 E CB -0.502 29.342 29.700 0.240 0.000 0.746 135 E HN 0.500 nan 8.360 nan 0.000 0.452 136 F N 1.912 121.884 119.950 0.038 0.000 2.186 136 F HA -0.133 4.392 4.527 -0.003 0.000 0.299 136 F C 2.409 178.181 175.800 -0.046 0.000 1.090 136 F CA 1.533 59.507 58.000 -0.044 0.000 1.307 136 F CB 0.100 38.891 39.000 -0.349 0.000 1.019 136 F HN 0.021 nan 8.300 nan 0.000 0.489 137 E N 0.212 120.516 120.200 0.173 0.000 2.110 137 E HA -0.240 4.108 4.350 -0.003 0.000 0.193 137 E C 2.088 178.730 176.600 0.071 0.000 0.988 137 E CA 1.320 57.866 56.400 0.244 0.000 0.804 137 E CB -0.026 29.919 29.700 0.408 0.000 0.745 137 E HN 0.409 nan 8.360 nan 0.000 0.458 138 K N -0.145 120.309 120.400 0.091 0.000 2.057 138 K HA -0.169 4.149 4.320 -0.003 0.000 0.207 138 K C 2.036 178.510 176.600 -0.210 0.000 1.049 138 K CA 1.450 57.778 56.287 0.067 0.000 0.931 138 K CB -0.361 32.279 32.500 0.235 0.000 0.714 138 K HN 0.170 nan 8.250 nan 0.000 0.440 139 F N 1.702 121.234 119.950 -0.697 0.000 2.095 139 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 139 F C 1.843 177.083 175.800 -0.934 0.000 1.104 139 F CA 1.254 58.348 58.000 -1.511 0.000 1.232 139 F CB -0.518 37.716 39.000 -1.277 0.000 0.987 139 F HN -0.282 nan 8.300 nan 0.000 0.475 140 V N 1.127 120.502 119.914 -0.899 0.000 2.407 140 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 140 V C 2.236 178.115 176.094 -0.358 0.000 1.055 140 V CA 2.085 63.985 62.300 -0.667 0.000 1.049 140 V CB -0.990 30.706 31.823 -0.211 0.000 0.662 140 V HN 0.350 nan 8.190 nan 0.000 0.455 141 N N 0.017 118.589 118.700 -0.212 0.000 2.104 141 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 141 N C 2.156 177.589 175.510 -0.128 0.000 1.024 141 N CA 1.829 54.819 53.050 -0.101 0.000 0.853 141 N CB -0.519 37.958 38.487 -0.018 0.000 1.008 141 N HN 0.429 nan 8.380 nan 0.000 0.424 142 S N -0.649 114.934 115.700 -0.196 0.000 2.368 142 S HA -0.084 4.384 4.470 -0.003 0.000 0.224 142 S C 1.836 176.353 174.600 -0.138 0.000 1.029 142 S CA 1.983 60.131 58.200 -0.086 0.000 0.988 142 S CB -0.294 62.951 63.200 0.075 0.000 0.838 142 S HN 0.644 nan 8.310 nan 0.000 0.462 143 T N -3.677 110.663 114.554 -0.356 0.000 2.990 143 T HA 0.427 4.775 4.350 -0.003 0.000 0.249 143 T C 1.566 176.136 174.700 -0.216 0.000 1.039 143 T CA 0.949 62.872 62.100 -0.295 0.000 1.036 143 T CB 0.005 68.566 68.868 -0.511 0.000 0.994 143 T HN 0.868 nan 8.240 nan 0.000 0.489 144 G N 1.021 109.676 108.800 -0.243 0.000 2.155 144 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.257 144 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.257 144 G C -0.078 174.733 174.900 -0.148 0.000 0.983 144 G CA 0.169 45.179 45.100 -0.150 0.000 0.676 144 G HN 0.806 nan 8.290 nan 0.000 0.528 145 Y N 0.841 120.889 120.300 -0.421 0.000 2.805 145 Y HA 0.379 4.927 4.550 -0.003 0.000 0.331 145 Y C 0.783 176.614 175.900 -0.115 0.000 1.241 145 Y CA 0.011 57.913 58.100 -0.329 0.000 1.546 145 Y CB 0.218 38.304 38.460 -0.623 0.000 1.248 145 Y HN 0.224 nan 8.280 nan 0.000 0.559 146 L N 7.490 128.356 121.223 -0.595 0.000 2.264 146 L HA 0.282 4.620 4.340 -0.003 0.000 0.289 146 L C 0.597 177.068 176.870 -0.665 0.000 1.044 146 L CA -0.773 53.826 54.840 -0.402 0.000 0.807 146 L CB 1.090 43.010 42.059 -0.231 0.000 1.192 146 L HN 0.736 nan 8.230 nan 0.000 0.425 147 T N -1.458 112.995 114.554 -0.169 0.000 2.813 147 T HA 0.102 4.450 4.350 -0.003 0.000 0.297 147 T C 0.985 175.682 174.700 -0.005 0.000 1.036 147 T CA -0.624 61.498 62.100 0.037 0.000 1.044 147 T CB 1.177 70.281 68.868 0.393 0.000 0.993 147 T HN 0.616 nan 8.240 nan 0.000 0.535 148 E N 0.862 121.105 120.200 0.072 0.000 2.118 148 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 148 E C 2.468 179.101 176.600 0.055 0.000 0.992 148 E CA 1.174 57.546 56.400 -0.047 0.000 0.804 148 E CB -0.426 29.329 29.700 0.091 0.000 0.741 148 E HN 0.823 nan 8.360 nan 0.000 0.458 149 A N 1.434 124.411 122.820 0.262 0.000 1.933 149 A HA -0.239 4.079 4.320 -0.003 0.000 0.218 149 A C 1.906 179.603 177.584 0.189 0.000 1.175 149 A CA 1.452 53.670 52.037 0.301 0.000 0.628 149 A CB -0.348 18.827 19.000 0.291 0.000 0.814 149 A HN 0.177 nan 8.150 nan 0.000 0.444 150 E N -0.274 120.008 120.200 0.138 0.000 2.106 150 E HA -0.150 4.199 4.350 -0.003 0.000 0.192 150 E C 2.033 178.646 176.600 0.022 0.000 0.984 150 E CA 1.246 57.698 56.400 0.087 0.000 0.806 150 E CB -0.087 29.672 29.700 0.099 0.000 0.750 150 E HN 0.593 nan 8.360 nan 0.000 0.458 151 K N -0.024 120.339 120.400 -0.062 0.000 2.062 151 K HA -0.071 4.247 4.320 -0.003 0.000 0.205 151 K C 1.867 178.418 176.600 -0.082 0.000 1.051 151 K CA 0.916 57.122 56.287 -0.137 0.000 0.941 151 K CB -0.091 32.243 32.500 -0.276 0.000 0.719 151 K HN 0.043 nan 8.250 nan 0.000 0.440 152 F N 0.287 120.252 119.950 0.026 0.000 2.186 152 F HA -0.017 4.508 4.527 -0.003 0.000 0.299 152 F C 1.837 177.637 175.800 0.001 0.000 1.090 152 F CA 1.413 59.423 58.000 0.016 0.000 1.307 152 F CB -0.486 38.527 39.000 0.022 0.000 1.019 152 F HN 0.314 nan 8.300 nan 0.000 0.489 153 G N 0.098 109.010 108.800 0.187 0.000 2.159 153 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.227 153 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.227 153 G C -0.466 174.469 174.900 0.057 0.000 0.986 153 G CA 0.178 45.331 45.100 0.090 0.000 0.651 153 G HN 0.580 nan 8.290 nan 0.000 0.523 154 D N -1.562 118.883 120.400 0.075 0.000 2.639 154 D HA 0.757 5.395 4.640 -0.003 0.000 0.271 154 D C -0.505 175.795 176.300 0.001 0.000 1.254 154 D CA 0.054 54.052 54.000 -0.004 0.000 0.810 154 D CB 1.202 41.960 40.800 -0.070 0.000 1.351 154 D HN 0.608 nan 8.370 nan 0.000 0.427 155 S N -0.988 114.683 115.700 -0.050 0.000 2.588 155 S HA 0.561 5.029 4.470 -0.003 0.000 0.269 155 S C -1.854 172.784 174.600 0.063 0.000 1.157 155 S CA -0.921 57.299 58.200 0.033 0.000 0.824 155 S CB 0.464 63.762 63.200 0.163 0.000 1.126 155 S HN 0.361 nan 8.310 nan 0.000 0.464 156 F N 2.076 122.206 119.950 0.300 0.000 2.467 156 F HA 0.478 5.003 4.527 -0.003 0.000 0.362 156 F C 0.310 176.502 175.800 0.653 0.000 1.090 156 F CA -0.009 58.212 58.000 0.369 0.000 1.202 156 F CB 1.002 40.082 39.000 0.133 0.000 1.113 156 F HN 0.203 nan 8.300 nan 0.000 0.541 157 V N 5.319 125.749 119.914 0.861 0.000 2.604 157 V HA 0.256 4.374 4.120 -0.003 0.000 0.305 157 V C -0.432 176.054 176.094 0.652 0.000 1.043 157 V CA -1.359 61.395 62.300 0.757 0.000 0.888 157 V CB 1.861 33.966 31.823 0.470 0.000 0.995 157 V HN 0.572 nan 8.190 nan 0.000 0.429 158 F N 2.671 122.747 119.950 0.209 0.000 2.504 158 F HA 0.172 4.697 4.527 -0.003 0.000 0.369 158 F C 1.502 177.315 175.800 0.023 0.000 1.082 158 F CA 0.214 58.068 58.000 -0.243 0.000 1.216 158 F CB 0.748 39.549 39.000 -0.331 0.000 1.108 158 F HN 0.828 nan 8.300 nan 0.000 0.554 159 E N 3.775 123.725 120.200 -0.417 0.000 2.160 159 E HA -0.166 4.182 4.350 -0.003 0.000 0.195 159 E C 2.035 178.257 176.600 -0.631 0.000 0.991 159 E CA 1.238 57.408 56.400 -0.382 0.000 0.810 159 E CB -0.232 29.349 29.700 -0.199 0.000 0.742 159 E HN 1.010 nan 8.360 nan 0.000 0.466 160 G N 0.017 107.945 108.800 -1.454 0.000 2.679 160 G HA2 -0.147 3.812 3.960 -0.003 0.000 0.212 160 G HA3 -0.147 3.812 3.960 -0.003 0.000 0.212 160 G C 1.256 175.953 174.900 -0.338 0.000 1.137 160 G CA 0.192 44.773 45.100 -0.864 0.000 0.787 160 G HN 0.180 nan 8.290 nan 0.000 0.534 161 M N 0.222 119.679 119.600 -0.238 0.000 2.441 161 M HA 0.356 4.834 4.480 -0.003 0.000 0.244 161 M C 0.649 176.968 176.300 0.031 0.000 1.122 161 M CA -0.127 55.199 55.300 0.044 0.000 1.041 161 M CB -0.263 32.479 32.600 0.236 0.000 1.438 161 M HN 0.007 nan 8.290 nan 0.000 0.484 162 L N 1.572 122.779 121.223 -0.028 0.000 2.416 162 L HA 0.090 4.428 4.340 -0.003 0.000 0.272 162 L C 1.263 178.129 176.870 -0.007 0.000 1.161 162 L CA -0.329 54.511 54.840 0.000 0.000 0.845 162 L CB 0.513 42.562 42.059 -0.016 0.000 1.119 162 L HN 0.262 nan 8.230 nan 0.000 0.464 176 A N 0.414 123.004 122.820 -0.383 0.000 2.015 176 A HA 0.551 4.869 4.320 -0.003 0.000 0.219 176 A C 1.185 178.631 177.584 -0.230 0.000 1.163 176 A CA 2.293 54.143 52.037 -0.311 0.000 0.646 176 A CB -0.248 18.486 19.000 -0.444 0.000 0.806 176 A HN 2.650 nan 8.150 nan 0.000 0.448 177 A N -2.360 120.303 122.820 -0.261 0.000 2.599 177 A HA 0.623 4.942 4.320 -0.003 0.000 0.290 177 A C -2.528 174.732 177.584 -0.540 0.000 1.101 177 A CA -0.838 50.817 52.037 -0.637 0.000 0.674 177 A CB -0.016 18.055 19.000 -1.548 0.000 1.277 177 A HN -0.090 nan 8.150 nan 0.000 0.419 178 P HA -0.072 nan 4.420 nan 0.000 0.222 178 P C 0.786 178.056 177.300 -0.050 0.000 1.147 178 P CA 1.541 64.535 63.100 -0.176 0.000 0.790 178 P CB -0.090 31.572 31.700 -0.064 0.000 0.780 179 W N -3.349 117.977 121.300 0.044 0.000 3.256 179 W HA 0.301 4.959 4.660 -0.003 0.000 0.269 179 W C -0.308 176.174 176.519 -0.061 0.000 1.310 179 W CA -0.916 56.407 57.345 -0.036 0.000 1.673 179 W CB -1.356 28.086 29.460 -0.030 0.000 1.115 179 W HN -0.183 nan 8.180 nan 0.000 0.686 180 W N 2.084 123.446 121.300 0.104 0.000 2.376 180 W HA 0.581 5.239 4.660 -0.003 0.000 0.312 180 W C -0.576 176.112 176.519 0.282 0.000 1.060 180 W CA -0.857 56.619 57.345 0.219 0.000 1.221 180 W CB 0.958 30.389 29.460 -0.047 0.000 1.281 180 W HN -0.451 nan 8.180 nan 0.000 0.456 181 L N 6.297 127.906 121.223 0.644 0.000 2.362 181 L HA 0.485 4.823 4.340 -0.003 0.000 0.275 181 L C -2.182 174.913 176.870 0.374 0.000 0.998 181 L CA -2.368 52.721 54.840 0.416 0.000 0.820 181 L CB 2.178 44.382 42.059 0.243 0.000 1.270 181 L HN 0.078 nan 8.230 nan 0.000 0.415 182 P HA 0.146 nan 4.420 nan 0.000 0.281 182 P C -0.786 176.477 177.300 -0.062 0.000 1.286 182 P CA -0.181 62.772 63.100 -0.245 0.000 0.772 182 P CB 1.184 32.648 31.700 -0.394 0.000 0.862 183 V N 5.415 125.318 119.914 -0.019 0.000 2.384 183 V HA 0.213 4.332 4.120 -0.003 0.000 0.287 183 V C 0.666 176.749 176.094 -0.018 0.000 1.020 183 V CA -0.841 61.469 62.300 0.016 0.000 0.850 183 V CB 1.454 33.322 31.823 0.075 0.000 0.987 183 V HN 0.370 nan 8.190 nan 0.000 0.436 184 K N 3.129 123.518 120.400 -0.019 0.000 2.412 184 K HA 0.294 4.612 4.320 -0.003 0.000 0.281 184 K C 1.276 177.859 176.600 -0.029 0.000 1.027 184 K CA 0.878 57.151 56.287 -0.023 0.000 0.989 184 K CB 0.519 33.007 32.500 -0.019 0.000 0.935 184 K HN 1.166 nan 8.250 nan 0.000 0.475 185 G N 1.218 110.000 108.800 -0.030 0.000 2.162 185 G HA2 -0.310 3.648 3.960 -0.003 0.000 0.260 185 G HA3 -0.310 3.648 3.960 -0.003 0.000 0.260 185 G C 0.255 175.126 174.900 -0.048 0.000 0.976 185 G CA 0.306 45.376 45.100 -0.050 0.000 0.655 185 G HN 0.830 nan 8.290 nan 0.000 0.533 186 A N 0.223 123.008 122.820 -0.058 0.000 2.362 186 A HA 0.713 5.032 4.320 -0.003 0.000 0.276 186 A C 0.381 177.803 177.584 -0.270 0.000 1.153 186 A CA 0.854 52.805 52.037 -0.143 0.000 0.813 186 A CB 0.293 19.204 19.000 -0.148 0.000 1.081 186 A HN 1.776 nan 8.150 nan 0.000 0.507 187 N N 0.237 118.791 118.700 -0.243 0.000 3.378 187 N HA 0.203 4.941 4.740 -0.003 0.000 0.294 187 N C 0.659 176.264 175.510 0.160 0.000 1.544 187 N CA -0.271 52.752 53.050 -0.045 0.000 0.872 187 N CB 0.096 38.648 38.487 0.108 0.000 1.670 187 N HN 0.641 nan 8.380 nan 0.000 0.551 188 W N -0.101 121.307 121.300 0.180 0.000 2.374 188 W HA 0.042 4.700 4.660 -0.003 0.000 0.288 188 W C 0.571 177.137 176.519 0.079 0.000 1.218 188 W CA 0.875 58.319 57.345 0.165 0.000 1.245 188 W CB -0.581 28.912 29.460 0.054 0.000 1.126 188 W HN 0.443 nan 8.180 nan 0.000 0.545 189 R N -0.291 119.708 120.500 -0.835 0.000 2.236 189 R HA -0.024 4.315 4.340 -0.003 0.000 0.208 189 R C 0.073 175.880 176.300 -0.823 0.000 1.036 189 R CA 0.754 56.241 56.100 -1.022 0.000 1.001 189 R CB -0.247 29.273 30.300 -1.301 0.000 0.896 189 R HN 0.194 nan 8.270 nan 0.000 0.464 190 H N -0.774 118.223 119.070 -0.122 0.000 2.429 190 H HA 0.195 4.749 4.556 -0.003 0.000 0.231 190 H C -2.171 173.180 175.328 0.038 0.000 1.416 190 H CA -2.055 53.967 56.048 -0.044 0.000 1.443 190 H CB 1.459 31.176 29.762 -0.075 0.000 1.591 190 H HN -0.043 nan 8.280 nan 0.000 0.507 191 P HA -0.064 nan 4.420 nan 0.000 0.226 191 P C 0.723 178.282 177.300 0.431 0.000 1.153 191 P CA 1.102 64.442 63.100 0.401 0.000 0.777 191 P CB 0.568 32.468 31.700 0.334 0.000 0.794 192 E N -1.360 119.001 120.200 0.268 0.000 2.538 192 E HA 0.433 4.781 4.350 -0.003 0.000 0.207 192 E C 0.795 177.484 176.600 0.147 0.000 1.002 192 E CA 0.054 56.592 56.400 0.230 0.000 0.952 192 E CB 0.455 30.266 29.700 0.184 0.000 1.031 192 E HN 0.098 nan 8.360 nan 0.000 0.476 193 G N 0.662 109.529 108.800 0.112 0.000 2.354 193 G HA2 -0.117 3.841 3.960 -0.003 0.000 0.582 193 G HA3 -0.117 3.841 3.960 -0.003 0.000 0.582 193 G C -2.365 172.536 174.900 0.002 0.000 1.316 193 G CA -0.572 44.554 45.100 0.043 0.000 0.995 193 G HN -0.156 nan 8.290 nan 0.000 0.573 194 P HA 0.081 nan 4.420 nan 0.000 0.226 194 P C 0.494 177.669 177.300 -0.208 0.000 1.153 194 P CA 1.311 64.240 63.100 -0.285 0.000 0.777 194 P CB 0.164 31.735 31.700 -0.216 0.000 0.794 195 D N -0.454 119.912 120.400 -0.056 0.000 2.340 195 D HA 0.042 4.680 4.640 -0.003 0.000 0.217 195 D C 0.902 177.241 176.300 0.066 0.000 1.081 195 D CA 0.343 54.342 54.000 -0.002 0.000 0.842 195 D CB 0.410 41.207 40.800 -0.005 0.000 0.934 195 D HN 0.276 nan 8.370 nan 0.000 0.511 196 S N -0.582 115.192 115.700 0.123 0.000 2.713 196 S HA 0.617 5.085 4.470 -0.003 0.000 0.283 196 S C 0.090 174.829 174.600 0.233 0.000 1.161 196 S CA -0.484 57.815 58.200 0.165 0.000 0.999 196 S CB 2.891 66.190 63.200 0.164 0.000 1.039 196 S HN -0.035 nan 8.310 nan 0.000 0.548 197 T N -0.747 113.909 114.554 0.170 0.000 2.843 197 T HA 0.505 4.854 4.350 -0.003 0.000 0.302 197 T C 0.124 174.797 174.700 -0.045 0.000 1.232 197 T CA -0.639 61.497 62.100 0.060 0.000 1.009 197 T CB 0.975 69.903 68.868 0.099 0.000 1.254 197 T HN 0.864 nan 8.240 nan 0.000 0.504 198 I N 1.768 122.235 120.570 -0.172 0.000 3.976 198 I HA 0.378 4.546 4.170 -0.003 0.000 0.337 198 I C 1.580 177.551 176.117 -0.242 0.000 1.359 198 I CA -0.135 61.016 61.300 -0.249 0.000 1.098 198 I CB 0.015 37.924 38.000 -0.151 0.000 1.027 198 I HN 0.426 nan 8.210 nan 0.000 0.394 199 L N 2.571 123.721 121.223 -0.122 0.000 2.131 199 L HA -0.195 4.143 4.340 -0.003 0.000 0.210 199 L C 2.674 179.531 176.870 -0.021 0.000 1.092 199 L CA 2.002 56.824 54.840 -0.031 0.000 0.759 199 L CB -0.849 41.237 42.059 0.044 0.000 0.903 199 L HN 0.564 nan 8.230 nan 0.000 0.435 200 H N -0.399 118.650 119.070 -0.035 0.000 2.539 200 H HA 0.150 4.704 4.556 -0.003 0.000 0.269 200 H C 0.293 175.574 175.328 -0.079 0.000 0.980 200 H CA 0.281 56.304 56.048 -0.040 0.000 1.152 200 H CB -0.184 29.552 29.762 -0.043 0.000 1.407 200 H HN 0.507 nan 8.280 nan 0.000 0.564 201 R N 0.481 120.694 120.500 -0.477 0.000 2.718 201 R HA 0.293 4.631 4.340 -0.003 0.000 0.307 201 R C -2.522 173.679 176.300 -0.164 0.000 1.244 201 R CA -1.312 54.505 56.100 -0.471 0.000 1.348 201 R CB 0.481 30.221 30.300 -0.933 0.000 1.304 201 R HN 0.036 nan 8.270 nan 0.000 0.663 202 P HA -0.137 nan 4.420 nan 0.000 0.221 202 P C -0.023 177.344 177.300 0.113 0.000 1.150 202 P CA 1.216 64.348 63.100 0.054 0.000 0.800 202 P CB 0.221 31.956 31.700 0.059 0.000 0.787 203 D N -2.320 118.167 120.400 0.146 0.000 2.340 203 D HA -0.036 4.602 4.640 -0.003 0.000 0.217 203 D C 0.565 176.885 176.300 0.032 0.000 1.081 203 D CA -0.177 53.886 54.000 0.106 0.000 0.842 203 D CB -1.152 39.712 40.800 0.107 0.000 0.934 203 D HN 0.269 nan 8.370 nan 0.000 0.511 204 H N 1.228 120.255 119.070 -0.071 0.000 2.547 204 H HA 0.215 4.769 4.556 -0.003 0.000 0.362 204 H C -1.985 173.309 175.328 -0.056 0.000 1.181 204 H CA -1.685 54.315 56.048 -0.081 0.000 1.376 204 H CB 1.057 30.786 29.762 -0.056 0.000 1.488 204 H HN 0.014 nan 8.280 nan 0.000 0.583 205 P HA -0.086 nan 4.420 nan 0.000 0.266 205 P C 0.127 177.459 177.300 0.053 0.000 1.195 205 P CA 0.157 63.259 63.100 0.003 0.000 0.768 205 P CB 0.869 32.580 31.700 0.019 0.000 0.838 206 V N 4.729 124.633 119.914 -0.017 0.000 2.715 206 V HA 0.150 4.268 4.120 -0.003 0.000 0.299 206 V C 0.258 176.379 176.094 0.045 0.000 1.054 206 V CA 0.268 62.571 62.300 0.005 0.000 1.077 206 V CB -0.109 31.578 31.823 -0.227 0.000 0.972 206 V HN 0.329 nan 8.190 nan 0.000 0.484 207 L N 4.921 126.224 121.223 0.134 0.000 2.230 207 L HA 0.663 5.001 4.340 -0.003 0.000 0.255 207 L C 0.259 177.265 176.870 0.227 0.000 1.039 207 L CA -1.190 53.729 54.840 0.133 0.000 0.846 207 L CB 1.417 43.532 42.059 0.093 0.000 1.419 207 L HN 0.729 nan 8.230 nan 0.000 0.435 208 H N -0.974 118.260 119.070 0.273 0.000 2.820 208 H HA -0.110 4.444 4.556 -0.003 0.000 0.295 208 H C -0.632 174.866 175.328 0.283 0.000 1.187 208 H CA 0.730 56.953 56.048 0.292 0.000 1.144 208 H CB -1.789 28.157 29.762 0.307 0.000 1.354 208 H HN 0.306 nan 8.280 nan 0.000 0.395 209 V N -0.660 119.451 119.914 0.330 0.000 2.398 209 V HA 0.634 4.752 4.120 -0.003 0.000 0.286 209 V C 0.949 177.319 176.094 0.460 0.000 1.026 209 V CA -0.276 62.199 62.300 0.291 0.000 0.868 209 V CB 2.103 34.011 31.823 0.141 0.000 0.982 209 V HN 0.386 nan 8.190 nan 0.000 0.443 210 S N 3.446 119.362 115.700 0.359 0.000 2.655 210 S HA 0.247 4.715 4.470 -0.003 0.000 0.265 210 S C 0.492 174.968 174.600 -0.207 0.000 1.240 210 S CA 0.005 58.395 58.200 0.318 0.000 0.986 210 S CB 0.715 64.070 63.200 0.257 0.000 0.985 210 S HN 1.029 nan 8.310 nan 0.000 0.562 211 W N 1.453 122.115 121.300 -1.064 0.000 2.358 211 W HA -0.083 4.575 4.660 -0.003 0.000 0.303 211 W C 1.899 177.994 176.519 -0.707 0.000 1.208 211 W CA 1.697 58.116 57.345 -1.544 0.000 1.274 211 W CB -0.435 28.066 29.460 -1.598 0.000 1.138 211 W HN 0.703 nan 8.180 nan 0.000 0.515 212 N N 0.494 119.124 118.700 -0.116 0.000 2.188 212 N HA -0.182 4.556 4.740 -0.003 0.000 0.184 212 N C 1.099 176.511 175.510 -0.164 0.000 1.018 212 N CA 1.862 54.863 53.050 -0.082 0.000 0.858 212 N CB -0.765 37.795 38.487 0.121 0.000 0.989 212 N HN 0.232 nan 8.380 nan 0.000 0.426 213 D N 1.247 121.619 120.400 -0.046 0.000 2.117 213 D HA -0.063 4.575 4.640 -0.003 0.000 0.197 213 D C 1.897 178.024 176.300 -0.287 0.000 0.987 213 D CA 0.927 54.966 54.000 0.066 0.000 0.829 213 D CB -0.264 40.717 40.800 0.302 0.000 0.961 213 D HN 0.206 nan 8.370 nan 0.000 0.460 214 A N 0.810 123.255 122.820 -0.626 0.000 1.877 214 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 214 A C 2.574 179.668 177.584 -0.817 0.000 1.186 214 A CA 1.295 52.590 52.037 -1.236 0.000 0.620 214 A CB -0.857 17.278 19.000 -1.443 0.000 0.822 214 A HN 0.132 nan 8.150 nan 0.000 0.443 215 V N 0.053 119.484 119.914 -0.806 0.000 2.332 215 V HA -0.305 3.813 4.120 -0.003 0.000 0.248 215 V C 3.063 178.904 176.094 -0.420 0.000 1.055 215 V CA 2.072 63.985 62.300 -0.645 0.000 1.038 215 V CB -1.352 29.972 31.823 -0.832 0.000 0.651 215 V HN 0.639 nan 8.190 nan 0.000 0.450 216 A N -0.798 121.767 122.820 -0.425 0.000 1.865 216 A HA -0.304 4.014 4.320 -0.003 0.000 0.217 216 A C 2.169 179.416 177.584 -0.561 0.000 1.191 216 A CA 2.337 54.130 52.037 -0.406 0.000 0.623 216 A CB -0.871 17.778 19.000 -0.584 0.000 0.826 216 A HN 0.652 nan 8.150 nan 0.000 0.444 217 Y N 0.187 119.913 120.300 -0.956 0.000 2.097 217 Y HA -0.310 4.238 4.550 -0.003 0.000 0.282 217 Y C 2.669 178.368 175.900 -0.334 0.000 1.152 217 Y CA 1.796 59.210 58.100 -1.143 0.000 1.136 217 Y CB -0.845 37.249 38.460 -0.611 0.000 0.975 217 Y HN 0.383 nan 8.280 nan 0.000 0.498 218 c N -0.139 118.449 118.600 -0.020 0.000 2.429 218 c HA -0.186 4.382 4.570 -0.003 0.000 0.277 218 c C 2.634 176.663 174.090 -0.101 0.000 1.262 218 c CA 1.795 58.161 56.329 0.063 0.000 1.733 218 c CB -1.421 41.148 42.510 0.099 0.000 2.010 218 c HN 0.687 nan 8.230 nan 0.000 0.483 219 T N -0.325 114.146 114.554 -0.139 0.000 2.652 219 T HA -0.274 4.074 4.350 -0.003 0.000 0.267 219 T C 1.438 176.080 174.700 -0.097 0.000 1.039 219 T CA 1.821 63.856 62.100 -0.109 0.000 1.153 219 T CB -0.510 68.299 68.868 -0.099 0.000 0.863 219 T HN 0.797 nan 8.240 nan 0.000 0.428 220 W N 2.372 123.495 121.300 -0.295 0.000 2.321 220 W HA -0.142 4.516 4.660 -0.003 0.000 0.306 220 W C 2.333 178.694 176.519 -0.264 0.000 1.217 220 W CA 1.173 58.375 57.345 -0.238 0.000 1.257 220 W CB -0.449 28.890 29.460 -0.202 0.000 1.145 220 W HN 0.228 nan 8.180 nan 0.000 0.509 221 A N 0.076 122.654 122.820 -0.403 0.000 2.235 221 A HA 0.342 4.660 4.320 -0.003 0.000 0.208 221 A C 1.724 179.094 177.584 -0.357 0.000 1.172 221 A CA 1.132 52.842 52.037 -0.545 0.000 0.786 221 A CB -1.257 17.539 19.000 -0.340 0.000 0.804 221 A HN 1.058 nan 8.150 nan 0.000 0.479 222 G N -0.899 107.736 108.800 -0.275 0.000 2.149 222 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.235 222 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.235 222 G C 0.162 175.001 174.900 -0.101 0.000 1.018 222 G CA 0.818 45.809 45.100 -0.181 0.000 0.728 222 G HN 0.646 nan 8.290 nan 0.000 0.508 223 K N -1.129 119.229 120.400 -0.071 0.000 1.956 223 K HA 0.867 5.185 4.320 -0.003 0.000 0.245 223 K C 0.435 177.038 176.600 0.005 0.000 1.015 223 K CA -0.828 55.460 56.287 0.001 0.000 0.864 223 K CB 1.252 33.785 32.500 0.056 0.000 1.570 223 K HN 0.491 nan 8.250 nan 0.000 0.577 224 R N -0.359 120.170 120.500 0.049 0.000 2.728 224 R HA 0.405 4.743 4.340 -0.003 0.000 0.274 224 R C -1.345 174.991 176.300 0.059 0.000 1.030 224 R CA -0.934 55.174 56.100 0.014 0.000 0.876 224 R CB 0.302 30.610 30.300 0.012 0.000 1.259 224 R HN 0.319 nan 8.270 nan 0.000 0.468 225 L N 1.994 123.211 121.223 -0.009 0.000 2.439 225 L HA 0.363 4.701 4.340 -0.003 0.000 0.269 225 L C -1.756 175.191 176.870 0.128 0.000 1.179 225 L CA -1.845 53.032 54.840 0.061 0.000 0.828 225 L CB 0.619 42.642 42.059 -0.059 0.000 1.106 225 L HN 0.501 nan 8.230 nan 0.000 0.467 226 P HA 0.102 nan 4.420 nan 0.000 0.277 226 P C -0.518 176.895 177.300 0.188 0.000 1.240 226 P CA -0.470 62.756 63.100 0.210 0.000 0.798 226 P CB 0.695 32.612 31.700 0.363 0.000 0.979 227 T N -2.199 112.420 114.554 0.108 0.000 2.748 227 T HA 0.024 4.372 4.350 -0.003 0.000 0.304 227 T C 1.263 176.092 174.700 0.216 0.000 1.041 227 T CA -0.226 61.952 62.100 0.131 0.000 1.033 227 T CB 0.463 69.370 68.868 0.064 0.000 0.995 227 T HN 0.542 nan 8.240 nan 0.000 0.536 228 E N 0.538 120.860 120.200 0.203 0.000 2.077 228 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 228 E C 2.334 179.118 176.600 0.306 0.000 0.989 228 E CA 1.150 57.692 56.400 0.237 0.000 0.800 228 E CB -0.557 29.240 29.700 0.161 0.000 0.746 228 E HN 0.812 nan 8.360 nan 0.000 0.452 229 A N 1.053 124.017 122.820 0.241 0.000 1.902 229 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 229 A C 1.925 179.689 177.584 0.300 0.000 1.181 229 A CA 1.639 53.868 52.037 0.320 0.000 0.623 229 A CB -0.501 18.638 19.000 0.232 0.000 0.818 229 A HN 0.317 nan 8.150 nan 0.000 0.443 230 E N -1.620 118.682 120.200 0.170 0.000 2.058 230 E HA -0.253 4.095 4.350 -0.003 0.000 0.194 230 E C 1.777 178.561 176.600 0.307 0.000 0.997 230 E CA 1.386 57.853 56.400 0.110 0.000 0.801 230 E CB -0.263 29.289 29.700 -0.248 0.000 0.746 230 E HN 0.842 nan 8.360 nan 0.000 0.450 231 W N 1.958 123.358 121.300 0.166 0.000 2.335 231 W HA -0.225 4.433 4.660 -0.003 0.000 0.311 231 W C 2.254 178.857 176.519 0.139 0.000 1.213 231 W CA 1.905 59.359 57.345 0.182 0.000 1.274 231 W CB 0.042 29.613 29.460 0.185 0.000 1.148 231 W HN 0.039 nan 8.180 nan 0.000 0.498 232 E N -1.083 119.462 120.200 0.576 0.000 2.072 232 E HA -0.330 4.018 4.350 -0.003 0.000 0.191 232 E C 2.152 178.752 176.600 -0.000 0.000 0.985 232 E CA 1.525 58.174 56.400 0.414 0.000 0.801 232 E CB -0.732 29.270 29.700 0.502 0.000 0.750 232 E HN 0.388 nan 8.360 nan 0.000 0.452 233 Y N 1.337 121.363 120.300 -0.457 0.000 2.114 233 Y HA -0.249 4.299 4.550 -0.003 0.000 0.282 233 Y C 2.356 178.095 175.900 -0.269 0.000 1.165 233 Y CA 1.948 59.503 58.100 -0.908 0.000 1.148 233 Y CB -0.593 37.318 38.460 -0.914 0.000 0.972 233 Y HN -0.003 nan 8.280 nan 0.000 0.504 234 S N -1.009 114.577 115.700 -0.191 0.000 2.368 234 S HA -0.249 4.219 4.470 -0.003 0.000 0.224 234 S C 2.335 176.751 174.600 -0.307 0.000 1.029 234 S CA 1.185 59.275 58.200 -0.184 0.000 0.988 234 S CB -1.214 61.899 63.200 -0.145 0.000 0.838 234 S HN 0.745 nan 8.310 nan 0.000 0.462 235 c N 2.556 120.860 118.600 -0.493 0.000 2.401 235 c HA -0.071 4.497 4.570 -0.003 0.000 0.276 235 c C 2.661 176.552 174.090 -0.331 0.000 1.233 235 c CA 1.017 57.037 56.329 -0.514 0.000 1.753 235 c CB -1.238 40.909 42.510 -0.605 0.000 2.029 235 c HN 0.509 nan 8.230 nan 0.000 0.478 236 R N 0.026 120.350 120.500 -0.293 0.000 2.237 236 R HA 0.088 4.426 4.340 -0.003 0.000 0.219 236 R C 1.723 177.777 176.300 -0.410 0.000 1.080 236 R CA 0.848 56.791 56.100 -0.261 0.000 0.995 236 R CB -0.491 29.728 30.300 -0.135 0.000 0.875 236 R HN 0.707 nan 8.270 nan 0.000 0.462 237 G N 0.189 108.573 108.800 -0.693 0.000 2.283 237 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.280 237 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.280 237 G C 0.737 174.968 174.900 -1.116 0.000 1.029 237 G CA 0.573 44.986 45.100 -1.145 0.000 0.840 237 G HN 0.611 nan 8.290 nan 0.000 0.505 238 G N -2.197 106.066 108.800 -0.895 0.000 2.157 238 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.248 238 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.248 238 G C 0.344 175.162 174.900 -0.136 0.000 0.979 238 G CA 0.552 45.439 45.100 -0.355 0.000 0.650 238 G HN 1.331 nan 8.290 nan 0.000 0.529 239 L N -0.101 121.036 121.223 -0.144 0.000 2.344 239 L HA 0.658 4.996 4.340 -0.003 0.000 0.272 239 L C 0.420 177.321 176.870 0.053 0.000 1.035 239 L CA -1.335 53.481 54.840 -0.040 0.000 0.807 239 L CB 1.487 43.494 42.059 -0.087 0.000 1.237 239 L HN 0.254 nan 8.230 nan 0.000 0.442 240 H N 2.988 122.050 119.070 -0.013 0.000 2.488 240 H HA 0.248 4.802 4.556 -0.003 0.000 0.322 240 H C -0.019 175.298 175.328 -0.018 0.000 1.078 240 H CA -0.265 55.793 56.048 0.017 0.000 1.260 240 H CB 0.577 30.354 29.762 0.024 0.000 1.425 240 H HN 0.536 nan 8.280 nan 0.000 0.471 241 N N 2.966 121.365 118.700 -0.503 0.000 2.735 241 N HA -0.200 4.539 4.740 -0.003 0.000 0.248 241 N C -0.835 174.506 175.510 -0.280 0.000 1.083 241 N CA 0.564 53.333 53.050 -0.469 0.000 0.703 241 N CB -0.622 37.469 38.487 -0.661 0.000 1.005 241 N HN 0.594 nan 8.380 nan 0.000 0.550 242 R N 0.151 120.508 120.500 -0.238 0.000 2.573 242 R HA 0.377 4.715 4.340 -0.003 0.000 0.272 242 R C 1.840 177.910 176.300 -0.384 0.000 1.009 242 R CA -0.757 55.180 56.100 -0.271 0.000 1.059 242 R CB 0.353 30.511 30.300 -0.237 0.000 1.112 242 R HN 0.073 nan 8.270 nan 0.000 0.517 243 L N 0.478 121.354 121.223 -0.579 0.000 2.056 243 L HA -0.003 4.336 4.340 -0.003 0.000 0.207 243 L C 0.152 176.454 176.870 -0.947 0.000 1.078 243 L CA 1.534 55.821 54.840 -0.922 0.000 0.749 243 L CB -0.112 41.043 42.059 -1.507 0.000 0.901 243 L HN 0.289 nan 8.230 nan 0.000 0.433 244 F N -2.159 117.486 119.950 -0.508 0.000 2.598 244 F HA 0.382 4.907 4.527 -0.003 0.000 0.327 244 F C -1.581 173.744 175.800 -0.790 0.000 1.057 244 F CA -2.707 54.778 58.000 -0.859 0.000 0.957 244 F CB -0.355 37.625 39.000 -1.700 0.000 1.278 244 F HN -0.398 nan 8.300 nan 0.000 0.484 245 P HA -0.167 nan 4.420 nan 0.000 0.218 245 P C 0.733 177.973 177.300 -0.100 0.000 1.146 245 P CA 2.003 64.966 63.100 -0.228 0.000 0.813 245 P CB -0.085 31.606 31.700 -0.015 0.000 0.778 246 W N -2.433 118.903 121.300 0.060 0.000 3.177 246 W HA 0.595 5.254 4.660 -0.003 0.000 0.309 246 W C 0.592 177.098 176.519 -0.021 0.000 1.224 246 W CA 0.441 57.790 57.345 0.007 0.000 1.718 246 W CB -0.160 29.281 29.460 -0.031 0.000 1.078 246 W HN 0.001 nan 8.180 nan 0.000 0.618 247 G N 0.995 109.679 108.800 -0.194 0.000 2.260 247 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.250 247 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.250 247 G C -0.021 174.794 174.900 -0.141 0.000 1.340 247 G CA 0.010 45.055 45.100 -0.091 0.000 1.056 247 G HN -0.037 nan 8.290 nan 0.000 0.471 248 N N 0.196 118.888 118.700 -0.013 0.000 2.250 248 N HA 0.154 4.892 4.740 -0.003 0.000 0.190 248 N C 0.130 175.772 175.510 0.218 0.000 1.116 248 N CA 0.340 53.364 53.050 -0.044 0.000 0.881 248 N CB 0.535 38.976 38.487 -0.076 0.000 1.006 248 N HN 0.282 nan 8.380 nan 0.000 0.491 249 K N 1.387 121.973 120.400 0.310 0.000 2.234 249 K HA 0.122 4.440 4.320 -0.003 0.000 0.282 249 K C 1.025 177.916 176.600 0.484 0.000 1.039 249 K CA -0.420 56.056 56.287 0.316 0.000 0.928 249 K CB 2.213 34.806 32.500 0.155 0.000 1.039 249 K HN -0.064 nan 8.250 nan 0.000 0.470 250 L N 2.966 124.402 121.223 0.354 0.000 2.056 250 L HA -0.143 4.195 4.340 -0.003 0.000 0.207 250 L C 0.424 177.288 176.870 -0.010 0.000 1.078 250 L CA 1.979 56.898 54.840 0.132 0.000 0.749 250 L CB 0.024 42.121 42.059 0.063 0.000 0.901 250 L HN 0.588 nan 8.230 nan 0.000 0.433 251 Q N 1.425 121.182 119.800 -0.071 0.000 2.788 251 Q HA 0.309 4.647 4.340 -0.003 0.000 0.261 251 Q C -2.321 173.569 176.000 -0.183 0.000 1.029 251 Q CA -2.150 53.527 55.803 -0.209 0.000 0.848 251 Q CB 0.892 29.481 28.738 -0.249 0.000 1.185 251 Q HN 0.220 nan 8.270 nan 0.000 0.482 252 P HA -0.041 nan 4.420 nan 0.000 0.268 252 P C -0.510 176.694 177.300 -0.160 0.000 1.204 252 P CA 0.211 63.168 63.100 -0.238 0.000 0.768 252 P CB 0.680 32.115 31.700 -0.441 0.000 0.842 253 K N 2.050 122.404 120.400 -0.077 0.000 3.274 253 K HA -0.210 4.109 4.320 -0.003 0.000 0.300 253 K C 0.991 177.571 176.600 -0.033 0.000 1.230 253 K CA 0.786 57.053 56.287 -0.034 0.000 0.884 253 K CB -2.376 30.120 32.500 -0.007 0.000 1.242 253 K HN 0.914 nan 8.250 nan 0.000 0.467 254 G N 0.109 108.871 108.800 -0.063 0.000 2.148 254 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.254 254 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.254 254 G C -0.204 174.641 174.900 -0.093 0.000 0.981 254 G CA 0.737 45.792 45.100 -0.075 0.000 0.670 254 G HN 0.422 nan 8.290 nan 0.000 0.528 255 Q N 0.090 119.847 119.800 -0.070 0.000 2.274 255 Q HA 0.488 4.826 4.340 -0.003 0.000 0.260 255 Q C -0.142 175.831 176.000 -0.046 0.000 0.974 255 Q CA -0.893 54.913 55.803 0.005 0.000 0.876 255 Q CB 1.213 30.042 28.738 0.152 0.000 1.297 255 Q HN 0.470 nan 8.270 nan 0.000 0.446 256 H N 1.677 120.799 119.070 0.087 0.000 2.767 256 H HA 0.000 4.554 4.556 -0.003 0.000 0.316 256 H C -0.391 174.960 175.328 0.038 0.000 1.059 256 H CA 0.650 56.729 56.048 0.051 0.000 1.461 256 H CB 0.672 30.518 29.762 0.140 0.000 1.475 256 H HN 0.722 nan 8.280 nan 0.000 0.531 257 Y N 0.696 120.726 120.300 -0.449 0.000 2.481 257 Y HA 0.381 4.929 4.550 -0.003 0.000 0.247 257 Y C 0.665 176.090 175.900 -0.791 0.000 1.151 257 Y CA 0.095 57.732 58.100 -0.771 0.000 1.238 257 Y CB 1.024 38.374 38.460 -1.850 0.000 1.179 257 Y HN 0.688 nan 8.280 nan 0.000 0.524 258 A N -0.230 122.105 122.820 -0.809 0.000 2.612 258 A HA 0.484 4.802 4.320 -0.003 0.000 0.293 258 A C -1.482 175.481 177.584 -1.034 0.000 1.075 258 A CA -0.865 50.674 52.037 -0.829 0.000 0.680 258 A CB 0.708 19.601 19.000 -0.178 0.000 1.279 258 A HN -0.009 nan 8.150 nan 0.000 0.411 259 N N 1.138 119.382 118.700 -0.760 0.000 2.521 259 N HA 0.506 5.245 4.740 -0.003 0.000 0.236 259 N C -0.224 175.226 175.510 -0.099 0.000 1.067 259 N CA -0.136 52.724 53.050 -0.315 0.000 0.939 259 N CB -0.364 38.105 38.487 -0.031 0.000 1.201 259 N HN 0.693 nan 8.380 nan 0.000 0.511 260 I N -1.788 118.723 120.570 -0.099 0.000 3.690 260 I HA 0.667 4.835 4.170 -0.003 0.000 0.280 260 I C -0.560 175.659 176.117 0.169 0.000 1.145 260 I CA -1.166 60.130 61.300 -0.007 0.000 1.144 260 I CB 1.191 39.031 38.000 -0.267 0.000 1.378 260 I HN 0.162 nan 8.210 nan 0.000 0.478 261 W N 1.973 123.302 121.300 0.049 0.000 2.417 261 W HA 0.503 5.162 4.660 -0.002 0.000 0.317 261 W C -1.454 175.194 176.519 0.216 0.000 1.121 261 W CA -0.077 57.370 57.345 0.170 0.000 1.208 261 W CB 1.811 31.420 29.460 0.248 0.000 1.253 261 W HN 0.564 nan 8.180 nan 0.000 0.533 262 Q N 2.664 122.512 119.800 0.081 0.000 2.365 262 Q HA 0.709 5.047 4.340 -0.003 0.000 0.269 262 Q C 0.217 176.257 176.000 0.067 0.000 1.061 262 Q CA 0.116 56.041 55.803 0.203 0.000 0.816 262 Q CB 2.112 30.891 28.738 0.069 0.000 1.325 262 Q HN 0.813 nan 8.270 nan 0.000 0.446 263 G N 1.028 109.979 108.800 0.251 0.000 2.384 263 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.204 263 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.204 263 G C -1.296 173.761 174.900 0.262 0.000 1.237 263 G CA -0.853 44.363 45.100 0.194 0.000 1.060 263 G HN 0.601 nan 8.290 nan 0.000 0.514 264 E N -0.035 120.326 120.200 0.268 0.000 2.035 264 E HA 0.522 4.870 4.350 -0.003 0.000 0.271 264 E C -0.631 176.048 176.600 0.132 0.000 0.953 264 E CA -0.744 55.723 56.400 0.111 0.000 0.777 264 E CB 0.348 30.074 29.700 0.043 0.000 1.104 264 E HN 0.485 nan 8.360 nan 0.000 0.408 265 F N 6.775 126.490 119.950 -0.391 0.000 2.443 265 F HA 0.260 4.785 4.527 -0.003 0.000 0.353 265 F C -1.491 173.853 175.800 -0.761 0.000 1.101 265 F CA -1.657 55.743 58.000 -1.001 0.000 1.226 265 F CB 1.091 39.048 39.000 -1.738 0.000 1.140 265 F HN 0.425 nan 8.300 nan 0.000 0.557 266 P HA 0.012 nan 4.420 nan 0.000 0.268 266 P C 0.912 177.971 177.300 -0.401 0.000 1.329 266 P CA 0.558 62.611 63.100 -1.745 0.000 0.899 266 P CB 0.132 30.750 31.700 -1.804 0.000 1.378 267 V N -3.071 116.736 119.914 -0.180 0.000 2.535 267 V HA 0.170 4.288 4.120 -0.003 0.000 0.246 267 V C 0.636 176.794 176.094 0.106 0.000 1.045 267 V CA 1.102 63.385 62.300 -0.029 0.000 1.058 267 V CB -1.333 30.459 31.823 -0.052 0.000 0.689 267 V HN -0.020 nan 8.190 nan 0.000 0.461 268 T N 2.679 117.378 114.554 0.241 0.000 2.965 268 T HA 0.386 4.735 4.350 -0.003 0.000 0.306 268 T C -1.005 173.754 174.700 0.097 0.000 0.991 268 T CA -0.203 61.982 62.100 0.142 0.000 1.001 268 T CB 1.103 70.010 68.868 0.064 0.000 0.984 268 T HN 0.365 nan 8.240 nan 0.000 0.446 269 N N 1.988 120.476 118.700 -0.352 0.000 2.444 269 N HA 0.193 4.931 4.740 -0.003 0.000 0.262 269 N C 1.331 176.566 175.510 -0.458 0.000 0.974 269 N CA -0.418 52.048 53.050 -0.974 0.000 0.933 269 N CB 1.650 39.259 38.487 -1.464 0.000 1.137 269 N HN 0.670 nan 8.380 nan 0.000 0.498 270 T N 0.228 114.579 114.554 -0.337 0.000 3.055 270 T HA 0.102 4.450 4.350 -0.003 0.000 0.265 270 T C 1.255 175.845 174.700 -0.184 0.000 1.111 270 T CA 0.664 62.654 62.100 -0.184 0.000 1.118 270 T CB -0.400 68.406 68.868 -0.102 0.000 0.909 270 T HN 0.653 nan 8.240 nan 0.000 0.501 271 G N 1.593 110.253 108.800 -0.234 0.000 2.179 271 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.257 271 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.257 271 G C 0.482 175.276 174.900 -0.176 0.000 1.010 271 G CA 0.688 45.676 45.100 -0.187 0.000 0.736 271 G HN 0.669 nan 8.290 nan 0.000 0.513 272 E N 0.502 120.602 120.200 -0.166 0.000 2.118 272 E HA -0.214 4.135 4.350 -0.003 0.000 0.195 272 E C 2.002 178.443 176.600 -0.266 0.000 0.992 272 E CA 1.667 57.979 56.400 -0.146 0.000 0.804 272 E CB -0.141 29.526 29.700 -0.055 0.000 0.741 272 E HN 0.620 nan 8.360 nan 0.000 0.458 273 D N -1.449 118.701 120.400 -0.417 0.000 2.363 273 D HA 0.017 4.655 4.640 -0.003 0.000 0.226 273 D C 1.247 177.506 176.300 -0.068 0.000 1.020 273 D CA 0.941 54.662 54.000 -0.465 0.000 0.892 273 D CB 0.282 40.795 40.800 -0.479 0.000 0.900 273 D HN 0.369 nan 8.370 nan 0.000 0.531 274 G N -1.233 107.426 108.800 -0.236 0.000 2.195 274 G HA2 -0.165 3.794 3.960 -0.003 0.000 0.224 274 G HA3 -0.165 3.794 3.960 -0.003 0.000 0.224 274 G C -0.092 174.180 174.900 -1.046 0.000 0.990 274 G CA -0.118 44.625 45.100 -0.595 0.000 0.639 274 G HN 0.284 nan 8.290 nan 0.000 0.514 275 F N 0.196 120.134 119.950 -0.021 0.000 2.588 275 F HA 0.538 5.064 4.527 -0.003 0.000 0.318 275 F C 0.894 176.658 175.800 -0.061 0.000 1.155 275 F CA -0.801 57.189 58.000 -0.018 0.000 0.967 275 F CB 1.630 40.652 39.000 0.037 0.000 1.236 275 F HN -0.037 nan 8.300 nan 0.000 0.455 276 Q N 1.775 121.606 119.800 0.052 0.000 2.089 276 Q HA 0.152 4.490 4.340 -0.003 0.000 0.195 276 Q C 1.542 177.503 176.000 -0.065 0.000 0.963 276 Q CA 0.990 56.772 55.803 -0.035 0.000 0.834 276 Q CB 0.159 28.855 28.738 -0.070 0.000 0.906 276 Q HN 0.917 nan 8.270 nan 0.000 0.452 277 G N 0.608 109.307 108.800 -0.168 0.000 2.783 277 G HA2 0.159 4.118 3.960 -0.003 0.000 0.182 277 G HA3 0.159 4.118 3.960 -0.003 0.000 0.182 277 G C -0.044 174.506 174.900 -0.584 0.000 1.516 277 G CA 0.091 44.791 45.100 -0.666 0.000 1.079 277 G HN 0.305 nan 8.290 nan 0.000 0.573 278 T N -1.836 112.493 114.554 -0.375 0.000 2.856 278 T HA 0.529 4.877 4.350 -0.003 0.000 0.306 278 T C 0.180 174.807 174.700 -0.121 0.000 1.062 278 T CA 0.209 62.268 62.100 -0.070 0.000 1.083 278 T CB 1.181 70.132 68.868 0.138 0.000 0.984 278 T HN 1.025 nan 8.240 nan 0.000 0.542 279 A N 2.130 124.635 122.820 -0.526 0.000 2.322 279 A HA 0.807 5.125 4.320 -0.003 0.000 0.327 279 A C -2.700 174.182 177.584 -1.169 0.000 1.134 279 A CA -2.498 48.802 52.037 -1.229 0.000 0.831 279 A CB 0.408 18.449 19.000 -1.599 0.000 1.288 279 A HN 0.679 nan 8.150 nan 0.000 0.472 280 P HA 0.067 nan 4.420 nan 0.000 0.267 280 P C 1.257 178.258 177.300 -0.500 0.000 1.201 280 P CA 0.222 62.899 63.100 -0.706 0.000 0.775 280 P CB 0.359 31.820 31.700 -0.399 0.000 0.854 281 V N -0.616 119.016 119.914 -0.470 0.000 2.913 281 V HA -0.161 3.957 4.120 -0.003 0.000 0.260 281 V C 0.976 176.871 176.094 -0.332 0.000 1.098 281 V CA 2.079 64.157 62.300 -0.371 0.000 1.121 281 V CB -1.382 30.195 31.823 -0.411 0.000 0.714 281 V HN 0.508 nan 8.190 nan 0.000 0.487 282 D N 0.690 120.768 120.400 -0.537 0.000 2.388 282 D HA 0.399 5.037 4.640 -0.003 0.000 0.221 282 D C 0.717 176.895 176.300 -0.204 0.000 1.133 282 D CA 0.357 54.067 54.000 -0.483 0.000 0.831 282 D CB -0.001 40.431 40.800 -0.613 0.000 0.962 282 D HN 0.673 nan 8.370 nan 0.000 0.502 283 A N 0.093 122.824 122.820 -0.149 0.000 2.332 283 A HA 0.568 4.886 4.320 -0.003 0.000 0.258 283 A C -0.101 177.542 177.584 0.099 0.000 1.087 283 A CA -0.356 51.577 52.037 -0.173 0.000 0.802 283 A CB -0.072 18.676 19.000 -0.420 0.000 1.042 283 A HN 0.147 nan 8.150 nan 0.000 0.489 284 F N -2.426 117.534 119.950 0.016 0.000 2.183 284 F HA -0.125 4.400 4.527 -0.003 0.000 0.318 284 F C -2.416 173.333 175.800 -0.085 0.000 1.271 284 F CA 0.458 58.413 58.000 -0.074 0.000 0.912 284 F CB -1.435 37.500 39.000 -0.107 0.000 4.135 284 F HN 0.470 nan 8.300 nan 0.000 0.137 285 P HA 0.242 nan 4.420 nan 0.000 0.274 285 P C -2.404 174.705 177.300 -0.318 0.000 1.231 285 P CA -0.880 62.057 63.100 -0.272 0.000 0.790 285 P CB 0.376 31.711 31.700 -0.609 0.000 0.951 286 P HA 0.090 nan 4.420 nan 0.000 0.276 286 P C -0.530 176.608 177.300 -0.270 0.000 1.244 286 P CA -0.205 62.462 63.100 -0.722 0.000 0.801 286 P CB 0.516 31.710 31.700 -0.843 0.000 1.006 287 N N -0.107 118.471 118.700 -0.203 0.000 2.366 287 N HA 0.061 4.799 4.740 -0.003 0.000 0.277 287 N C 1.566 176.987 175.510 -0.147 0.000 1.275 287 N CA 0.110 53.102 53.050 -0.097 0.000 0.964 287 N CB -1.109 37.314 38.487 -0.106 0.000 1.167 287 N HN 0.444 nan 8.380 nan 0.000 0.568 288 G N -1.381 107.302 108.800 -0.194 0.000 2.462 288 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.220 288 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.220 288 G C 0.474 175.308 174.900 -0.111 0.000 1.121 288 G CA 0.670 45.658 45.100 -0.187 0.000 0.758 288 G HN 0.574 nan 8.290 nan 0.000 0.559 289 Y N -0.018 120.177 120.300 -0.174 0.000 2.511 289 Y HA 0.333 4.881 4.550 -0.003 0.000 0.279 289 Y C 2.109 177.897 175.900 -0.188 0.000 1.157 289 Y CA -0.655 57.322 58.100 -0.204 0.000 1.300 289 Y CB -0.019 38.273 38.460 -0.279 0.000 1.052 289 Y HN 0.286 nan 8.280 nan 0.000 0.529 290 G N 0.174 108.939 108.800 -0.058 0.000 2.134 290 G HA2 -0.224 3.735 3.960 -0.003 0.000 0.209 290 G HA3 -0.224 3.735 3.960 -0.003 0.000 0.209 290 G C -0.227 174.568 174.900 -0.176 0.000 0.993 290 G CA -0.189 44.842 45.100 -0.115 0.000 0.669 290 G HN 0.212 nan 8.290 nan 0.000 0.519 291 L N 0.088 121.189 121.223 -0.205 0.000 2.309 291 L HA 0.687 5.025 4.340 -0.003 0.000 0.282 291 L C 0.014 176.742 176.870 -0.237 0.000 1.036 291 L CA -1.308 53.435 54.840 -0.162 0.000 0.806 291 L CB 0.999 42.977 42.059 -0.136 0.000 1.220 291 L HN 0.073 nan 8.230 nan 0.000 0.429 292 Y N 1.843 122.107 120.300 -0.060 0.000 2.377 292 Y HA 0.286 4.834 4.550 -0.003 0.000 0.339 292 Y C 0.713 176.650 175.900 0.062 0.000 1.011 292 Y CA -0.944 57.179 58.100 0.039 0.000 1.093 292 Y CB 1.234 39.774 38.460 0.134 0.000 1.201 292 Y HN 0.601 nan 8.280 nan 0.000 0.455 293 N N 1.773 120.598 118.700 0.208 0.000 2.708 293 N HA -0.276 4.462 4.740 -0.003 0.000 0.249 293 N C 0.852 176.447 175.510 0.142 0.000 1.097 293 N CA 1.002 54.145 53.050 0.156 0.000 0.710 293 N CB -0.931 37.645 38.487 0.149 0.000 1.032 293 N HN 0.836 nan 8.380 nan 0.000 0.551 294 I N -0.265 120.370 120.570 0.108 0.000 2.546 294 I HA -0.100 4.068 4.170 -0.003 0.000 0.255 294 I C 0.920 177.166 176.117 0.215 0.000 1.163 294 I CA 0.581 61.930 61.300 0.083 0.000 1.457 294 I CB 0.400 38.285 38.000 -0.191 0.000 1.092 294 I HN 0.140 nan 8.210 nan 0.000 0.434 295 V N -0.244 119.777 119.914 0.179 0.000 2.532 295 V HA 0.885 5.003 4.120 -0.003 0.000 0.295 295 V C 0.382 176.536 176.094 0.099 0.000 1.041 295 V CA -0.119 62.290 62.300 0.182 0.000 0.926 295 V CB 0.392 32.339 31.823 0.206 0.000 0.992 295 V HN 0.503 nan 8.190 nan 0.000 0.457 296 G N 2.956 111.761 108.800 0.008 0.000 2.782 296 G HA2 0.023 3.981 3.960 -0.003 0.000 0.228 296 G HA3 0.023 3.981 3.960 -0.003 0.000 0.228 296 G C 0.050 174.948 174.900 -0.003 0.000 1.372 296 G CA 1.041 46.114 45.100 -0.045 0.000 0.862 296 G HN 2.238 nan 8.290 nan 0.000 0.547 297 N N -2.133 116.594 118.700 0.044 0.000 3.269 297 N HA -0.021 4.717 4.740 -0.003 0.000 0.207 297 N C 0.672 176.298 175.510 0.195 0.000 0.452 297 N CA 3.673 56.798 53.050 0.125 0.000 2.006 297 N CB -1.474 37.046 38.487 0.054 0.000 1.501 297 N HN 2.501 nan 8.380 nan 0.000 0.369 298 A N -0.979 121.927 122.820 0.143 0.000 2.324 298 A HA 0.579 4.897 4.320 -0.003 0.000 0.330 298 A C -0.542 177.114 177.584 0.120 0.000 1.165 298 A CA -0.252 51.887 52.037 0.170 0.000 0.813 298 A CB 0.183 19.288 19.000 0.175 0.000 1.197 298 A HN 0.398 nan 8.150 nan 0.000 0.484 299 W N 0.796 122.106 121.300 0.018 0.000 2.226 299 W HA 0.298 4.956 4.660 -0.003 0.000 0.352 299 W C 0.511 177.003 176.519 -0.046 0.000 1.277 299 W CA 0.963 58.271 57.345 -0.061 0.000 1.305 299 W CB 0.458 29.801 29.460 -0.195 0.000 1.193 299 W HN 0.589 nan 8.180 nan 0.000 0.596 300 E N 1.389 121.738 120.200 0.248 0.000 2.241 300 E HA 0.126 4.474 4.350 -0.003 0.000 0.263 300 E C -1.277 175.411 176.600 0.146 0.000 0.882 300 E CA -0.859 55.679 56.400 0.229 0.000 0.769 300 E CB 0.902 30.841 29.700 0.399 0.000 1.185 300 E HN 0.319 nan 8.360 nan 0.000 0.415 301 W N 2.317 123.747 121.300 0.217 0.000 2.170 301 W HA 0.095 4.753 4.660 -0.003 0.000 0.342 301 W C 1.068 177.676 176.519 0.147 0.000 1.294 301 W CA 0.181 57.629 57.345 0.172 0.000 1.246 301 W CB 0.852 30.408 29.460 0.160 0.000 1.156 301 W HN 0.406 nan 8.180 nan 0.000 0.572 302 T N -2.171 112.669 114.554 0.476 0.000 2.907 302 T HA 0.311 4.659 4.350 -0.003 0.000 0.290 302 T C 0.906 175.872 174.700 0.444 0.000 1.066 302 T CA -0.304 62.004 62.100 0.347 0.000 1.012 302 T CB 1.362 70.363 68.868 0.222 0.000 1.184 302 T HN 0.403 nan 8.240 nan 0.000 0.522 303 S N -0.542 115.351 115.700 0.322 0.000 2.461 303 S HA 0.058 4.526 4.470 -0.003 0.000 0.228 303 S C 0.120 174.846 174.600 0.209 0.000 1.005 303 S CA 0.077 58.491 58.200 0.357 0.000 0.942 303 S CB -0.723 62.588 63.200 0.184 0.000 0.776 303 S HN 0.774 nan 8.310 nan 0.000 0.514 304 D N 1.557 122.052 120.400 0.158 0.000 2.414 304 D HA 0.263 4.901 4.640 -0.003 0.000 0.242 304 D C -0.438 175.881 176.300 0.031 0.000 1.129 304 D CA -0.110 53.946 54.000 0.093 0.000 0.885 304 D CB 0.207 41.098 40.800 0.153 0.000 1.198 304 D HN 0.441 nan 8.370 nan 0.000 0.437 305 W N 1.778 123.106 121.300 0.046 0.000 2.170 305 W HA 0.077 4.735 4.660 -0.003 0.000 0.342 305 W C 0.698 177.295 176.519 0.130 0.000 1.294 305 W CA -0.924 56.443 57.345 0.036 0.000 1.246 305 W CB 0.434 29.898 29.460 0.006 0.000 1.156 305 W HN 0.294 nan 8.180 nan 0.000 0.572 306 W N 4.462 125.934 121.300 0.287 0.000 2.287 306 W HA 0.407 5.065 4.660 -0.003 0.000 0.313 306 W C -0.830 175.757 176.519 0.112 0.000 1.267 306 W CA -0.039 57.399 57.345 0.155 0.000 1.201 306 W CB 1.383 30.901 29.460 0.097 0.000 1.196 306 W HN 0.231 nan 8.180 nan 0.000 0.536 307 T N 3.871 118.114 114.554 -0.518 0.000 2.864 307 T HA 0.358 4.706 4.350 -0.003 0.000 0.299 307 T C 0.191 174.277 174.700 -1.023 0.000 1.166 307 T CA -0.360 61.387 62.100 -0.589 0.000 1.007 307 T CB 1.377 70.113 68.868 -0.220 0.000 1.219 307 T HN 0.504 nan 8.240 nan 0.000 0.506 308 V N 0.298 119.694 119.914 -0.863 0.000 3.528 308 V HA 0.522 4.640 4.120 -0.003 0.000 0.294 308 V C 0.112 175.523 176.094 -1.138 0.000 1.404 308 V CA 0.010 61.738 62.300 -0.952 0.000 1.065 308 V CB -0.500 30.953 31.823 -0.617 0.000 0.904 308 V HN 0.780 nan 8.190 nan 0.000 0.435 309 H N 2.973 121.625 119.070 -0.696 0.000 2.685 309 H HA 0.574 5.128 4.556 -0.003 0.000 0.286 309 H C -0.690 174.328 175.328 -0.518 0.000 1.102 309 H CA -0.204 55.545 56.048 -0.499 0.000 1.254 309 H CB 0.349 29.956 29.762 -0.258 0.000 1.397 309 H HN 0.545 nan 8.280 nan 0.000 0.473 310 H N 0.717 119.764 119.070 -0.038 0.000 2.524 310 H HA 0.194 4.748 4.556 -0.003 0.000 0.353 310 H C 0.221 175.530 175.328 -0.032 0.000 1.136 310 H CA -0.593 55.425 56.048 -0.050 0.000 1.193 310 H CB 2.135 31.845 29.762 -0.087 0.000 1.558 310 H HN 0.440 nan 8.280 nan 0.000 0.515 311 S N 0.682 116.434 115.700 0.086 0.000 2.632 311 S HA 0.149 4.617 4.470 -0.003 0.000 0.271 311 S C 1.322 175.932 174.600 0.017 0.000 1.260 311 S CA -0.384 57.836 58.200 0.033 0.000 1.010 311 S CB 0.789 63.997 63.200 0.013 0.000 0.965 311 S HN 0.511 nan 8.310 nan 0.000 0.534 312 V N 0.918 120.831 119.914 -0.002 0.000 3.573 312 V HA 0.211 4.329 4.120 -0.003 0.000 0.270 312 V C 0.835 176.911 176.094 -0.030 0.000 1.221 312 V CA 0.493 62.780 62.300 -0.022 0.000 1.163 312 V CB -1.773 30.037 31.823 -0.022 0.000 0.847 312 V HN 0.912 nan 8.190 nan 0.000 0.468 313 E N 1.209 121.395 120.200 -0.023 0.000 2.467 313 E HA 0.021 4.369 4.350 -0.003 0.000 0.264 313 E C -0.476 176.100 176.600 -0.040 0.000 1.020 313 E CA -0.163 56.221 56.400 -0.026 0.000 0.945 313 E CB 0.383 30.072 29.700 -0.018 0.000 0.942 313 E HN 0.686 nan 8.360 nan 0.000 0.449 314 E N 1.661 121.836 120.200 -0.041 0.000 2.338 314 E HA 0.159 4.507 4.350 -0.003 0.000 0.272 314 E C -0.343 176.230 176.600 -0.044 0.000 1.029 314 E CA -0.037 56.332 56.400 -0.052 0.000 0.872 314 E CB 1.282 30.954 29.700 -0.046 0.000 1.015 314 E HN 0.688 nan 8.360 nan 0.000 0.417 315 T N -0.210 114.312 114.554 -0.054 0.000 2.901 315 T HA 0.586 4.934 4.350 -0.003 0.000 0.293 315 T C -0.989 173.688 174.700 -0.037 0.000 1.084 315 T CA -1.000 61.077 62.100 -0.038 0.000 1.008 315 T CB 1.231 70.079 68.868 -0.034 0.000 1.170 315 T HN 0.217 nan 8.240 nan 0.000 0.509 316 L N 2.060 123.268 121.223 -0.024 0.000 2.343 316 L HA 0.559 4.897 4.340 -0.003 0.000 0.278 316 L C -0.285 176.576 176.870 -0.016 0.000 0.996 316 L CA 0.048 54.875 54.840 -0.021 0.000 0.831 316 L CB 0.650 42.700 42.059 -0.016 0.000 1.232 316 L HN 0.834 nan 8.230 nan 0.000 0.413 317 N N 3.380 122.068 118.700 -0.020 0.000 2.705 317 N HA -0.141 4.597 4.740 -0.003 0.000 0.255 317 N C -2.332 173.174 175.510 -0.008 0.000 1.008 317 N CA 0.793 53.828 53.050 -0.025 0.000 0.742 317 N CB -1.216 37.252 38.487 -0.031 0.000 0.906 317 N HN 0.544 nan 8.380 nan 0.000 0.541 318 P HA 0.098 nan 4.420 nan 0.000 0.271 318 P C 0.419 177.739 177.300 0.033 0.000 1.218 318 P CA 0.063 63.174 63.100 0.018 0.000 0.780 318 P CB 0.903 32.611 31.700 0.014 0.000 0.901 319 K N 0.849 121.276 120.400 0.046 0.000 2.358 319 K HA 0.315 4.633 4.320 -0.003 0.000 0.200 319 K C 0.932 177.587 176.600 0.091 0.000 1.030 319 K CA 0.282 56.607 56.287 0.063 0.000 1.097 319 K CB 0.225 32.763 32.500 0.063 0.000 0.862 319 K HN 0.864 nan 8.250 nan 0.000 0.534 320 G N 2.782 111.635 108.800 0.089 0.000 2.760 320 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.246 320 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.246 320 G C -2.714 172.267 174.900 0.134 0.000 1.359 320 G CA -1.035 44.133 45.100 0.115 0.000 0.861 320 G HN 0.025 nan 8.290 nan 0.000 0.541 321 P HA 0.286 nan 4.420 nan 0.000 0.272 321 P C -1.775 175.646 177.300 0.201 0.000 1.223 321 P CA -1.002 62.176 63.100 0.129 0.000 0.784 321 P CB 0.866 32.617 31.700 0.085 0.000 0.923 322 P HA -0.035 nan 4.420 nan 0.000 0.229 322 P C 0.224 177.578 177.300 0.091 0.000 1.160 322 P CA 0.812 64.001 63.100 0.149 0.000 0.777 322 P CB 0.309 32.049 31.700 0.067 0.000 0.814 323 S N -2.062 113.537 115.700 -0.168 0.000 2.651 323 S HA 0.828 5.296 4.470 -0.003 0.000 0.279 323 S C -0.245 173.771 174.600 -0.974 0.000 1.148 323 S CA -0.205 57.599 58.200 -0.661 0.000 0.837 323 S CB 2.227 65.197 63.200 -0.384 0.000 1.138 323 S HN 0.318 nan 8.310 nan 0.000 0.478 324 G N 0.204 108.093 108.800 -1.518 0.000 2.320 324 G HA2 0.415 4.373 3.960 -0.003 0.000 0.296 324 G HA3 0.415 4.373 3.960 -0.003 0.000 0.296 324 G C -0.610 173.676 174.900 -1.025 0.000 1.306 324 G CA -0.234 44.310 45.100 -0.926 0.000 0.836 324 G HN 0.885 nan 8.290 nan 0.000 0.517 325 K N -1.174 119.036 120.400 -0.316 0.000 2.436 325 K HA 0.343 4.661 4.320 -0.003 0.000 0.198 325 K C -0.545 176.173 176.600 0.197 0.000 1.174 325 K CA 0.142 56.370 56.287 -0.098 0.000 0.951 325 K CB 0.918 33.376 32.500 -0.070 0.000 1.040 325 K HN 0.262 nan 8.250 nan 0.000 0.536 326 D N 0.880 121.442 120.400 0.270 0.000 2.340 326 D HA 0.330 4.968 4.640 -0.003 0.000 0.240 326 D C -0.718 175.773 176.300 0.319 0.000 1.001 326 D CA -0.637 53.486 54.000 0.206 0.000 0.888 326 D CB 1.441 42.228 40.800 -0.022 0.000 1.310 326 D HN -0.090 nan 8.370 nan 0.000 0.474 327 R N 0.555 121.111 120.500 0.092 0.000 2.536 327 R HA 0.519 4.857 4.340 -0.003 0.000 0.279 327 R C -0.680 175.776 176.300 0.261 0.000 1.001 327 R CA -0.852 55.250 56.100 0.003 0.000 1.027 327 R CB 1.193 31.165 30.300 -0.546 0.000 1.096 327 R HN 0.236 nan 8.270 nan 0.000 0.502 328 V N 3.263 123.360 119.914 0.306 0.000 2.555 328 V HA 0.144 4.262 4.120 -0.003 0.000 0.286 328 V C 0.621 176.862 176.094 0.245 0.000 1.044 328 V CA -0.119 62.379 62.300 0.329 0.000 1.026 328 V CB 0.630 32.649 31.823 0.327 0.000 0.981 328 V HN 0.667 nan 8.190 nan 0.000 0.480 329 K N 4.533 124.958 120.400 0.041 0.000 2.328 329 K HA 0.797 5.115 4.320 -0.003 0.000 0.246 329 K C -1.137 175.467 176.600 0.007 0.000 0.955 329 K CA -1.190 55.048 56.287 -0.081 0.000 0.817 329 K CB 2.428 34.657 32.500 -0.451 0.000 1.208 329 K HN 0.322 nan 8.250 nan 0.000 0.432 330 K N 0.036 120.394 120.400 -0.071 0.000 2.482 330 K HA 0.434 4.752 4.320 -0.003 0.000 0.257 330 K C 0.206 176.601 176.600 -0.342 0.000 0.969 330 K CA -0.365 55.685 56.287 -0.396 0.000 0.842 330 K CB 1.723 33.240 32.500 -1.640 0.000 1.359 330 K HN 0.972 nan 8.250 nan 0.000 0.441 331 G N 0.104 108.687 108.800 -0.362 0.000 2.213 331 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.236 331 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.236 331 G C 0.545 175.152 174.900 -0.488 0.000 0.991 331 G CA 0.411 45.451 45.100 -0.101 0.000 0.629 331 G HN 1.332 nan 8.290 nan 0.000 0.517 332 G N -1.107 106.784 108.800 -1.515 0.000 2.855 332 G HA2 0.390 4.348 3.960 -0.003 0.000 0.352 332 G HA3 0.390 4.348 3.960 -0.003 0.000 0.352 332 G C 0.198 174.473 174.900 -1.041 0.000 1.415 332 G CA 1.023 45.171 45.100 -1.586 0.000 0.871 332 G HN 2.488 nan 8.290 nan 0.000 0.543 333 S N -1.684 113.625 115.700 -0.652 0.000 2.806 333 S HA 0.684 5.153 4.470 -0.003 0.000 0.306 333 S C 0.903 175.455 174.600 -0.081 0.000 1.167 333 S CA 0.314 58.344 58.200 -0.283 0.000 0.847 333 S CB 0.956 64.036 63.200 -0.200 0.000 1.216 333 S HN 2.150 nan 8.310 nan 0.000 0.532 334 Y N 0.407 120.745 120.300 0.064 0.000 2.556 334 Y HA 0.215 4.763 4.550 -0.003 0.000 0.290 334 Y C 0.864 176.920 175.900 0.261 0.000 1.149 334 Y CA 0.056 58.234 58.100 0.131 0.000 1.329 334 Y CB -0.554 38.004 38.460 0.163 0.000 0.975 334 Y HN 0.298 nan 8.280 nan 0.000 0.561 338 R N 1.520 121.909 120.500 -0.186 0.000 2.139 338 R HA -0.150 4.188 4.340 -0.003 0.000 0.243 338 R C 1.912 178.224 176.300 0.020 0.000 1.145 338 R CA 2.537 58.526 56.100 -0.184 0.000 0.976 338 R CB -0.389 29.707 30.300 -0.340 0.000 0.866 338 R HN 0.545 nan 8.270 nan 0.000 0.449 339 S N -1.228 114.706 115.700 0.391 0.000 2.419 339 S HA -0.174 4.294 4.470 -0.003 0.000 0.233 339 S C 1.666 176.431 174.600 0.275 0.000 1.016 339 S CA 1.086 59.486 58.200 0.335 0.000 0.974 339 S CB -0.423 62.994 63.200 0.362 0.000 0.786 339 S HN 0.718 nan 8.310 nan 0.000 0.492 340 Y N -2.107 118.212 120.300 0.032 0.000 2.491 340 Y HA 0.618 5.166 4.550 -0.003 0.000 0.276 340 Y C 0.556 176.451 175.900 -0.008 0.000 1.041 340 Y CA -0.610 57.485 58.100 -0.009 0.000 1.191 340 Y CB 0.148 38.558 38.460 -0.083 0.000 1.365 340 Y HN 0.425 nan 8.280 nan 0.000 0.566 341 C N 1.699 120.484 119.300 -0.858 0.000 3.354 341 C HA 0.500 4.958 4.460 -0.003 0.000 0.314 341 C C -1.142 173.672 174.990 -0.293 0.000 1.019 341 C CA -0.625 57.941 59.018 -0.753 0.000 1.293 341 C CB -0.918 25.958 27.740 -1.439 0.000 1.747 341 C HN 0.510 nan 8.230 nan 0.000 0.580 342 Y N 3.490 123.617 120.300 -0.288 0.000 2.826 342 Y HA 0.436 4.984 4.550 -0.003 0.000 0.371 342 Y C 1.150 176.802 175.900 -0.414 0.000 1.252 342 Y CA -0.176 57.712 58.100 -0.352 0.000 1.813 342 Y CB -0.129 38.179 38.460 -0.253 0.000 1.913 342 Y HN 0.655 nan 8.280 nan 0.000 0.447 343 R N 1.498 121.836 120.500 -0.269 0.000 2.546 343 R HA 0.048 4.386 4.340 -0.003 0.000 0.320 343 R C -0.251 175.881 176.300 -0.280 0.000 1.021 343 R CA -0.007 55.942 56.100 -0.252 0.000 1.088 343 R CB 0.076 30.358 30.300 -0.029 0.000 1.278 343 R HN 0.523 nan 8.270 nan 0.000 0.557 344 Y N -0.555 119.682 120.300 -0.104 0.000 2.676 344 Y HA 0.417 4.966 4.550 -0.003 0.000 0.331 344 Y C -0.070 175.883 175.900 0.089 0.000 1.128 344 Y CA -0.874 57.194 58.100 -0.052 0.000 1.360 344 Y CB -0.268 38.180 38.460 -0.019 0.000 1.176 344 Y HN -0.300 nan 8.280 nan 0.000 0.518 345 R N -0.887 119.533 120.500 -0.133 0.000 2.604 345 R HA 0.349 4.687 4.340 -0.003 0.000 0.287 345 R C 0.266 176.545 176.300 -0.035 0.000 0.970 345 R CA -0.515 55.501 56.100 -0.139 0.000 0.946 345 R CB 1.053 31.085 30.300 -0.447 0.000 1.127 345 R HN 0.364 nan 8.270 nan 0.000 0.473 346 c N 1.192 119.786 118.600 -0.009 0.000 2.413 346 c HA -0.138 4.431 4.570 -0.003 0.000 0.277 346 c C 2.467 176.648 174.090 0.151 0.000 1.265 346 c CA 1.463 57.880 56.329 0.146 0.000 1.752 346 c CB -0.896 41.642 42.510 0.047 0.000 1.998 346 c HN 0.952 nan 8.230 nan 0.000 0.489 347 A N 0.269 123.087 122.820 -0.002 0.000 2.119 347 A HA 0.441 4.760 4.320 -0.003 0.000 0.216 347 A C 1.360 178.930 177.584 -0.023 0.000 1.152 347 A CA 1.010 53.039 52.037 -0.013 0.000 0.708 347 A CB -0.472 18.472 19.000 -0.093 0.000 0.805 347 A HN 0.564 nan 8.150 nan 0.000 0.460 348 A N 0.535 123.322 122.820 -0.055 0.000 2.386 348 A HA 0.556 4.875 4.320 -0.003 0.000 0.246 348 A C 0.574 178.203 177.584 0.075 0.000 1.089 348 A CA 0.186 52.204 52.037 -0.033 0.000 0.790 348 A CB 0.132 19.067 19.000 -0.109 0.000 1.042 348 A HN 0.788 nan 8.150 nan 0.000 0.497 349 R N -0.490 120.111 120.500 0.167 0.000 2.664 349 R HA 0.666 5.004 4.340 -0.003 0.000 0.260 349 R C -1.324 175.180 176.300 0.340 0.000 1.062 349 R CA -0.545 55.720 56.100 0.275 0.000 0.902 349 R CB 0.900 31.363 30.300 0.272 0.000 1.258 349 R HN 0.598 nan 8.270 nan 0.000 0.465 350 S N 0.657 116.462 115.700 0.176 0.000 2.819 350 S HA 0.555 5.023 4.470 -0.003 0.000 0.299 350 S C -1.644 172.651 174.600 -0.509 0.000 1.192 350 S CA -0.790 57.232 58.200 -0.298 0.000 0.847 350 S CB 1.949 64.814 63.200 -0.558 0.000 1.224 350 S HN 0.740 nan 8.310 nan 0.000 0.537 351 Q N 0.786 120.108 119.800 -0.798 0.000 2.482 351 Q HA 0.602 4.940 4.340 -0.003 0.000 0.286 351 Q C -1.942 173.748 176.000 -0.517 0.000 1.007 351 Q CA -0.612 54.814 55.803 -0.629 0.000 0.801 351 Q CB 1.133 29.290 28.738 -0.969 0.000 1.455 351 Q HN 0.755 nan 8.270 nan 0.000 0.398 352 N N -0.504 118.050 118.700 -0.243 0.000 2.591 352 N HA 0.458 5.196 4.740 -0.003 0.000 0.263 352 N C -1.399 174.167 175.510 0.093 0.000 1.308 352 N CA -0.477 52.499 53.050 -0.123 0.000 0.837 352 N CB 2.089 40.492 38.487 -0.140 0.000 1.548 352 N HN 0.811 nan 8.380 nan 0.000 0.493 353 T N -1.196 113.393 114.554 0.059 0.000 2.932 353 T HA 0.128 4.476 4.350 -0.003 0.000 0.312 353 T C -1.736 173.043 174.700 0.131 0.000 1.071 353 T CA -0.915 61.235 62.100 0.083 0.000 1.128 353 T CB 0.794 69.697 68.868 0.057 0.000 0.984 353 T HN 0.302 nan 8.240 nan 0.000 0.549 354 P HA -0.066 nan 4.420 nan 0.000 0.225 354 P C 0.725 178.046 177.300 0.034 0.000 1.148 354 P CA 0.983 63.974 63.100 -0.182 0.000 0.779 354 P CB -0.034 31.436 31.700 -0.385 0.000 0.780 355 D N -1.770 118.722 120.400 0.154 0.000 2.328 355 D HA 0.036 4.674 4.640 -0.003 0.000 0.221 355 D C 0.242 176.740 176.300 0.330 0.000 1.072 355 D CA -0.118 54.048 54.000 0.278 0.000 0.850 355 D CB -0.551 40.464 40.800 0.358 0.000 0.922 355 D HN -0.082 nan 8.370 nan 0.000 0.516 356 S N 0.014 115.901 115.700 0.313 0.000 2.580 356 S HA 0.510 4.978 4.470 -0.003 0.000 0.274 356 S C 0.157 175.012 174.600 0.426 0.000 1.329 356 S CA -0.505 57.888 58.200 0.321 0.000 1.036 356 S CB 0.968 64.320 63.200 0.255 0.000 0.919 356 S HN 0.480 nan 8.310 nan 0.000 0.515 357 S N 0.249 116.166 115.700 0.361 0.000 2.556 357 S HA 0.917 5.385 4.470 -0.003 0.000 0.271 357 S C -0.906 173.894 174.600 0.332 0.000 1.135 357 S CA -0.755 57.671 58.200 0.376 0.000 0.858 357 S CB 1.789 65.253 63.200 0.440 0.000 1.114 357 S HN 1.127 nan 8.310 nan 0.000 0.468 358 A N 0.812 123.767 122.820 0.226 0.000 2.601 358 A HA 0.766 5.084 4.320 -0.003 0.000 0.291 358 A C 0.396 177.918 177.584 -0.103 0.000 1.075 358 A CA -0.192 51.938 52.037 0.155 0.000 0.671 358 A CB 0.555 19.472 19.000 -0.139 0.000 1.277 358 A HN 1.799 nan 8.150 nan 0.000 0.417 359 S N 0.157 115.930 115.700 0.122 0.000 2.607 359 S HA -0.036 4.432 4.470 -0.003 0.000 0.224 359 S C 0.549 175.348 174.600 0.333 0.000 0.969 359 S CA 1.101 59.340 58.200 0.066 0.000 0.927 359 S CB -0.517 62.995 63.200 0.520 0.000 0.772 359 S HN 1.085 nan 8.310 nan 0.000 0.533 360 N N 0.290 119.185 118.700 0.325 0.000 2.240 360 N HA 0.231 4.969 4.740 -0.003 0.000 0.240 360 N C -0.656 175.025 175.510 0.284 0.000 1.277 360 N CA -0.510 52.734 53.050 0.323 0.000 0.873 360 N CB 0.043 38.700 38.487 0.284 0.000 1.222 360 N HN 0.392 nan 8.380 nan 0.000 0.507 361 L N 0.373 121.690 121.223 0.156 0.000 2.376 361 L HA 0.905 5.243 4.340 -0.003 0.000 0.275 361 L C 0.031 176.975 176.870 0.123 0.000 0.987 361 L CA -0.370 54.513 54.840 0.072 0.000 0.828 361 L CB 1.475 43.434 42.059 -0.168 0.000 1.249 361 L HN 0.199 nan 8.230 nan 0.000 0.409 362 G N 3.212 112.118 108.800 0.177 0.000 3.247 362 G HA2 0.758 4.716 3.960 -0.003 0.000 0.199 362 G HA3 0.758 4.716 3.960 -0.003 0.000 0.199 362 G C -1.225 173.972 174.900 0.495 0.000 1.172 362 G CA -0.034 45.243 45.100 0.296 0.000 0.844 362 G HN 0.847 nan 8.290 nan 0.000 0.619 363 F N -1.543 118.508 119.950 0.169 0.000 2.842 363 F HA 0.762 5.287 4.527 -0.003 0.000 0.319 363 F C -0.951 174.957 175.800 0.180 0.000 1.159 363 F CA -1.435 56.700 58.000 0.225 0.000 0.902 363 F CB 1.198 40.362 39.000 0.273 0.000 1.311 363 F HN 0.799 nan 8.300 nan 0.000 0.453 364 R N 0.945 121.619 120.500 0.291 0.000 2.867 364 R HA 0.914 5.252 4.340 -0.003 0.000 0.268 364 R C -1.762 174.762 176.300 0.375 0.000 1.014 364 R CA -0.730 55.476 56.100 0.176 0.000 0.946 364 R CB 1.590 31.999 30.300 0.182 0.000 1.208 364 R HN 0.871 nan 8.270 nan 0.000 0.477 365 c N 0.563 119.350 118.600 0.310 0.000 2.349 365 c HA 0.954 5.523 4.570 -0.003 0.000 0.361 365 c C 0.319 174.571 174.090 0.270 0.000 1.189 365 c CA -0.171 56.349 56.329 0.317 0.000 2.155 365 c CB 1.248 43.951 42.510 0.320 0.000 2.336 365 c HN 0.943 nan 8.230 nan 0.000 0.540 366 A N 0.437 123.415 122.820 0.264 0.000 2.486 366 A HA 1.031 5.349 4.320 -0.003 0.000 0.289 366 A C -0.938 176.800 177.584 0.257 0.000 1.176 366 A CA -0.206 52.020 52.037 0.315 0.000 0.757 366 A CB 1.258 20.512 19.000 0.423 0.000 1.337 366 A HN 1.803 nan 8.150 nan 0.000 0.423 367 A N -0.686 122.330 122.820 0.326 0.000 2.589 367 A HA 0.597 4.915 4.320 -0.003 0.000 0.296 367 A C -0.356 177.427 177.584 0.332 0.000 1.062 367 A CA -0.299 51.880 52.037 0.237 0.000 0.686 367 A CB 0.683 19.762 19.000 0.132 0.000 1.282 367 A HN 0.643 nan 8.150 nan 0.000 0.404 368 D N 0.234 120.769 120.400 0.225 0.000 2.149 368 D HA 0.007 4.645 4.640 -0.003 0.000 0.201 368 D C 0.518 176.994 176.300 0.293 0.000 0.972 368 D CA 1.283 55.428 54.000 0.241 0.000 0.835 368 D CB 0.351 41.233 40.800 0.135 0.000 0.966 368 D HN 0.481 nan 8.370 nan 0.000 0.476 369 R N -0.451 120.158 120.500 0.181 0.000 2.836 369 R HA 0.458 4.797 4.340 -0.003 0.000 0.269 369 R C -0.667 175.520 176.300 -0.188 0.000 1.010 369 R CA -0.835 55.311 56.100 0.076 0.000 0.930 369 R CB 1.983 32.309 30.300 0.044 0.000 1.218 369 R HN -0.124 nan 8.270 nan 0.000 0.473 370 L N 3.583 124.528 121.223 -0.465 0.000 2.540 370 L HA 0.111 4.449 4.340 -0.003 0.000 0.276 370 L C -1.477 175.253 176.870 -0.232 0.000 1.212 370 L CA -1.025 53.529 54.840 -0.476 0.000 0.893 370 L CB -0.200 41.584 42.059 -0.458 0.000 1.138 370 L HN 0.422 nan 8.230 nan 0.000 0.491 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.013 63.100 -0.145 0.000 0.800 371 P CB 0.000 31.615 31.700 -0.141 0.000 0.726