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 2j3o_1_D DATA FIRST_RESID 72 DATA SEQUENCE PCLTGPRTcK DLLDRGHFLS GWHTIYLPDC RPLTVLcDMD TDGGGWTVFQ DATA SEQUENCE RRVDGSVDFY RDWATYKQGF GSRLGEFWLG NDNIHALTAQ GTSELRTDLV DATA SEQUENCE DFEDNYQFAK YRSFKVADEA EKYNLVLGAF VEGSAGDSLT FHNNQSFSTK DATA SEQUENCE DQDNDLNTGN cAVMFQGAWW YKNcHTSNLN GRYLRGTHGS FANGINWKSG DATA SEQUENCE KGYNYSYKVS EMKVRP 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 176.959 177.300 -0.569 0.000 1.155 72 P CA 0.000 62.981 63.100 -0.198 0.000 0.800 72 P CB 0.000 31.719 31.700 0.032 0.000 0.726 73 C N 2.340 121.391 119.300 -0.415 0.000 2.329 73 C HA 0.383 4.843 4.460 0.000 0.000 0.399 73 C C 1.773 176.615 174.990 -0.247 0.000 1.323 73 C CA -0.352 58.407 59.018 -0.432 0.000 1.721 73 C CB -2.432 25.241 27.740 -0.112 0.000 2.124 73 C HN 0.168 nan 8.230 nan 0.000 0.585 74 L N 0.979 122.059 121.223 -0.238 0.000 1.995 74 L HA 0.078 4.418 4.340 0.000 0.000 0.206 74 L C 2.662 179.455 176.870 -0.129 0.000 1.098 74 L CA 1.967 56.722 54.840 -0.141 0.000 0.762 74 L CB -0.890 41.104 42.059 -0.109 0.000 0.900 74 L HN 0.489 nan 8.230 nan 0.000 0.441 75 T N -2.272 112.203 114.554 -0.132 0.000 3.134 75 T HA 0.241 4.591 4.350 0.000 0.000 0.260 75 T C 0.866 175.500 174.700 -0.110 0.000 1.027 75 T CA -0.046 61.995 62.100 -0.098 0.000 0.913 75 T CB -0.304 68.524 68.868 -0.066 0.000 1.046 75 T HN 0.252 nan 8.240 nan 0.000 0.553 76 G N 2.707 111.389 108.800 -0.198 0.000 2.825 76 G HA2 0.393 4.353 3.960 0.000 0.000 0.241 76 G HA3 0.393 4.353 3.960 0.000 0.000 0.241 76 G C -2.583 172.298 174.900 -0.032 0.000 1.239 76 G CA -0.876 44.113 45.100 -0.186 0.000 0.859 76 G HN 0.354 nan 8.290 nan 0.000 0.598 77 P HA 0.368 nan 4.420 nan 0.000 0.286 77 P C 0.331 177.688 177.300 0.096 0.000 1.269 77 P CA -0.464 62.666 63.100 0.049 0.000 0.787 77 P CB 1.609 33.319 31.700 0.016 0.000 0.920 78 R N 0.798 121.321 120.500 0.038 0.000 2.223 78 R HA 0.124 4.464 4.340 0.000 0.000 0.198 78 R C 0.789 177.092 176.300 0.005 0.000 0.984 78 R CA 0.882 57.006 56.100 0.040 0.000 1.018 78 R CB 0.332 30.640 30.300 0.014 0.000 0.945 78 R HN 0.666 nan 8.270 nan 0.000 0.479 79 T N -5.492 109.049 114.554 -0.022 0.000 2.787 79 T HA 0.133 4.483 4.350 0.000 0.000 0.297 79 T C 0.922 175.578 174.700 -0.072 0.000 1.221 79 T CA -0.995 61.079 62.100 -0.043 0.000 1.006 79 T CB 1.175 70.012 68.868 -0.052 0.000 1.328 79 T HN -0.018 nan 8.240 nan 0.000 0.509 80 c N 0.429 118.982 118.600 -0.078 0.000 2.422 80 c HA 0.062 4.632 4.570 0.000 0.000 0.279 80 c C 2.718 176.729 174.090 -0.132 0.000 1.305 80 c CA 1.121 57.383 56.329 -0.112 0.000 1.757 80 c CB -1.283 41.184 42.510 -0.070 0.000 1.962 80 c HN 1.061 nan 8.230 nan 0.000 0.499 81 K N 0.982 121.308 120.400 -0.124 0.000 2.057 81 K HA -0.168 4.152 4.320 0.000 0.000 0.207 81 K C 1.531 178.064 176.600 -0.112 0.000 1.049 81 K CA 1.766 57.974 56.287 -0.131 0.000 0.931 81 K CB -0.184 32.231 32.500 -0.141 0.000 0.714 81 K HN 0.389 nan 8.250 nan 0.000 0.440 82 D N 0.751 121.093 120.400 -0.097 0.000 2.104 82 D HA -0.192 4.448 4.640 0.000 0.000 0.194 82 D C 1.935 178.177 176.300 -0.098 0.000 0.994 82 D CA 1.147 55.099 54.000 -0.081 0.000 0.830 82 D CB -0.168 40.596 40.800 -0.059 0.000 0.959 82 D HN 0.221 nan 8.370 nan 0.000 0.452 83 L N 0.097 121.230 121.223 -0.149 0.000 2.017 83 L HA -0.181 4.159 4.340 0.000 0.000 0.208 83 L C 2.473 179.251 176.870 -0.153 0.000 1.073 83 L CA 0.541 55.253 54.840 -0.213 0.000 0.745 83 L CB -0.361 41.409 42.059 -0.481 0.000 0.894 83 L HN 0.078 nan 8.230 nan 0.000 0.432 84 L N -0.102 121.007 121.223 -0.191 0.000 2.042 84 L HA -0.257 4.083 4.340 0.000 0.000 0.210 84 L C 1.974 178.706 176.870 -0.231 0.000 1.076 84 L CA 1.917 56.623 54.840 -0.223 0.000 0.749 84 L CB -0.722 41.257 42.059 -0.134 0.000 0.893 84 L HN 0.230 nan 8.230 nan 0.000 0.432 85 D N -0.690 119.632 120.400 -0.131 0.000 2.309 85 D HA -0.176 4.464 4.640 0.000 0.000 0.212 85 D C 1.929 178.172 176.300 -0.095 0.000 0.968 85 D CA 0.725 54.672 54.000 -0.088 0.000 0.882 85 D CB -0.059 40.706 40.800 -0.058 0.000 0.918 85 D HN 0.214 nan 8.370 nan 0.000 0.503 86 R N -0.514 119.923 120.500 -0.104 0.000 2.317 86 R HA 0.215 4.555 4.340 0.000 0.000 0.208 86 R C 0.969 177.143 176.300 -0.209 0.000 0.914 86 R CA 0.607 56.663 56.100 -0.074 0.000 1.060 86 R CB 0.089 30.413 30.300 0.040 0.000 1.015 86 R HN 0.113 nan 8.270 nan 0.000 0.498 87 G N -0.397 108.147 108.800 -0.427 0.000 2.144 87 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 87 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 87 G C -0.792 173.493 174.900 -1.026 0.000 0.988 87 G CA -0.042 44.604 45.100 -0.756 0.000 0.659 87 G HN 0.495 nan 8.290 nan 0.000 0.522 88 H N -0.165 118.474 119.070 -0.719 0.000 2.872 88 H HA 0.517 5.074 4.556 0.000 0.000 0.273 88 H C 0.606 175.644 175.328 -0.484 0.000 1.205 88 H CA -0.421 55.349 56.048 -0.464 0.000 1.342 88 H CB 0.014 29.525 29.762 -0.418 0.000 1.469 88 H HN 0.234 nan 8.280 nan 0.000 0.487 89 F N 1.503 121.489 119.950 0.060 0.000 2.664 89 F HA 0.172 4.699 4.527 0.000 0.000 0.303 89 F C -0.204 175.631 175.800 0.058 0.000 1.092 89 F CA -0.285 57.739 58.000 0.040 0.000 1.305 89 F CB 0.328 39.334 39.000 0.011 0.000 1.054 89 F HN 0.302 nan 8.300 nan 0.000 0.565 90 L N -0.061 121.294 121.223 0.220 0.000 2.317 90 L HA 0.399 4.739 4.340 0.000 0.000 0.281 90 L C 0.485 177.458 176.870 0.173 0.000 1.024 90 L CA -0.704 54.244 54.840 0.179 0.000 0.810 90 L CB 1.478 43.637 42.059 0.167 0.000 1.240 90 L HN -0.171 nan 8.230 nan 0.000 0.427 91 S N 1.280 117.049 115.700 0.116 0.000 2.568 91 S HA 0.699 5.169 4.470 0.000 0.000 0.282 91 S C 0.342 174.994 174.600 0.086 0.000 1.338 91 S CA 0.294 58.544 58.200 0.084 0.000 1.045 91 S CB 0.706 63.927 63.200 0.035 0.000 0.873 91 S HN 0.972 nan 8.310 nan 0.000 0.516 92 G N 0.890 109.714 108.800 0.041 0.000 2.313 92 G HA2 0.319 4.279 3.960 0.000 0.000 0.296 92 G HA3 0.319 4.279 3.960 0.000 0.000 0.296 92 G C -2.175 172.625 174.900 -0.167 0.000 1.356 92 G CA -1.156 43.922 45.100 -0.036 0.000 0.833 92 G HN 0.565 nan 8.290 nan 0.000 0.552 93 W N 0.656 121.853 121.300 -0.172 0.000 2.304 93 W HA 0.655 5.315 4.660 0.000 0.000 0.313 93 W C 0.373 176.678 176.519 -0.358 0.000 1.323 93 W CA 0.386 57.616 57.345 -0.192 0.000 1.223 93 W CB 0.612 29.961 29.460 -0.185 0.000 1.237 93 W HN 0.527 nan 8.180 nan 0.000 0.535 94 H N 0.082 119.172 119.070 0.033 0.000 2.806 94 H HA 0.340 4.896 4.556 0.000 0.000 0.367 94 H C -0.024 175.273 175.328 -0.052 0.000 1.136 94 H CA -0.879 55.137 56.048 -0.053 0.000 1.178 94 H CB 2.017 31.678 29.762 -0.168 0.000 1.718 94 H HN 0.236 nan 8.280 nan 0.000 0.540 95 T N 2.806 117.389 114.554 0.048 0.000 2.909 95 T HA 0.599 4.949 4.350 0.000 0.000 0.289 95 T C 0.031 174.682 174.700 -0.082 0.000 1.005 95 T CA -0.485 61.584 62.100 -0.052 0.000 1.084 95 T CB 0.075 68.876 68.868 -0.111 0.000 0.975 95 T HN 0.548 nan 8.240 nan 0.000 0.509 96 I N 0.654 121.122 120.570 -0.170 0.000 3.343 96 I HA 0.688 4.859 4.170 0.000 0.000 0.315 96 I C -1.807 174.132 176.117 -0.298 0.000 1.153 96 I CA -1.809 59.430 61.300 -0.102 0.000 0.952 96 I CB 2.022 39.998 38.000 -0.041 0.000 1.287 96 I HN 0.557 nan 8.210 nan 0.000 0.472 97 Y N 1.931 122.215 120.300 -0.028 0.000 2.331 97 Y HA 0.603 5.153 4.550 0.000 0.000 0.334 97 Y C -0.104 175.778 175.900 -0.031 0.000 0.960 97 Y CA -0.625 57.459 58.100 -0.025 0.000 1.130 97 Y CB 1.726 40.172 38.460 -0.023 0.000 1.164 97 Y HN 0.342 nan 8.280 nan 0.000 0.458 98 L N 5.054 126.308 121.223 0.051 0.000 2.476 98 L HA 0.158 4.498 4.340 0.000 0.000 0.255 98 L C -1.279 175.604 176.870 0.022 0.000 1.218 98 L CA -1.562 53.283 54.840 0.009 0.000 0.819 98 L CB 0.393 42.436 42.059 -0.025 0.000 1.119 98 L HN 0.447 nan 8.230 nan 0.000 0.485 99 P HA -0.155 nan 4.420 nan 0.000 0.221 99 P C 0.324 177.622 177.300 -0.003 0.000 1.145 99 P CA 1.105 64.196 63.100 -0.015 0.000 0.795 99 P CB 0.002 31.675 31.700 -0.045 0.000 0.775 100 D N -3.716 116.685 120.400 0.001 0.000 2.367 100 D HA 0.030 4.670 4.640 0.000 0.000 0.207 100 D C 0.559 176.880 176.300 0.036 0.000 1.034 100 D CA 0.054 54.061 54.000 0.011 0.000 0.861 100 D CB -0.608 40.193 40.800 0.003 0.000 0.943 100 D HN 0.048 nan 8.370 nan 0.000 0.515 101 C N -0.973 118.366 119.300 0.066 0.000 5.831 101 C HA -0.147 4.313 4.460 0.000 0.000 0.207 101 C C 0.658 175.749 174.990 0.168 0.000 1.135 101 C CA -0.577 58.523 59.018 0.136 0.000 1.065 101 C CB -2.219 25.576 27.740 0.091 0.000 2.153 101 C HN 0.526 nan 8.230 nan 0.000 0.659 102 R N 2.313 122.852 120.500 0.066 0.000 2.484 102 R HA 0.218 4.558 4.340 0.000 0.000 0.293 102 R C -2.151 174.096 176.300 -0.088 0.000 1.023 102 R CA -0.305 55.800 56.100 0.009 0.000 1.037 102 R CB 0.595 30.888 30.300 -0.012 0.000 0.951 102 R HN 0.331 nan 8.270 nan 0.000 0.418 103 P HA 0.035 nan 4.420 nan 0.000 0.276 103 P C -0.939 176.205 177.300 -0.260 0.000 1.235 103 P CA 0.188 63.008 63.100 -0.467 0.000 0.772 103 P CB 0.773 32.213 31.700 -0.433 0.000 0.871 104 L N 3.239 124.309 121.223 -0.255 0.000 2.385 104 L HA 0.355 4.695 4.340 0.000 0.000 0.273 104 L C -0.315 176.487 176.870 -0.112 0.000 0.990 104 L CA -0.478 54.280 54.840 -0.137 0.000 0.821 104 L CB 2.309 44.314 42.059 -0.090 0.000 1.279 104 L HN 0.254 nan 8.230 nan 0.000 0.412 105 T N 4.069 118.592 114.554 -0.051 0.000 2.728 105 T HA 0.449 4.799 4.350 0.000 0.000 0.296 105 T C -0.171 174.628 174.700 0.164 0.000 0.940 105 T CA -0.306 61.813 62.100 0.032 0.000 1.013 105 T CB 1.055 69.936 68.868 0.021 0.000 0.912 105 T HN 0.438 nan 8.240 nan 0.000 0.484 106 V N 2.275 122.263 119.914 0.125 0.000 3.001 106 V HA 0.779 4.899 4.120 0.000 0.000 0.314 106 V C -0.627 175.252 176.094 -0.358 0.000 1.099 106 V CA -1.501 60.789 62.300 -0.018 0.000 0.989 106 V CB 1.814 33.602 31.823 -0.059 0.000 1.040 106 V HN 0.647 nan 8.190 nan 0.000 0.434 107 L N 3.298 123.896 121.223 -1.041 0.000 2.313 107 L HA 0.602 4.942 4.340 0.000 0.000 0.282 107 L C -0.168 176.447 176.870 -0.425 0.000 1.092 107 L CA 0.466 54.596 54.840 -1.183 0.000 0.831 107 L CB 0.118 41.225 42.059 -1.587 0.000 1.159 107 L HN 0.934 nan 8.230 nan 0.000 0.442 108 c N 4.225 122.684 118.600 -0.234 0.000 2.295 108 c HA 0.381 4.951 4.570 0.000 0.000 0.331 108 c C -0.104 173.969 174.090 -0.028 0.000 1.280 108 c CA -0.798 55.488 56.329 -0.071 0.000 1.746 108 c CB 0.586 43.071 42.510 -0.041 0.000 2.328 108 c HN 0.741 nan 8.230 nan 0.000 0.521 109 D N 3.702 124.128 120.400 0.043 0.000 2.359 109 D HA 0.275 4.915 4.640 0.000 0.000 0.230 109 D C 0.458 176.844 176.300 0.144 0.000 1.118 109 D CA -0.254 53.792 54.000 0.076 0.000 0.844 109 D CB 0.765 41.605 40.800 0.067 0.000 1.059 109 D HN 0.373 nan 8.370 nan 0.000 0.493 110 M N 2.231 121.889 119.600 0.096 0.000 2.371 110 M HA 0.077 4.557 4.480 0.000 0.000 0.246 110 M C 0.883 177.250 176.300 0.111 0.000 1.103 110 M CA 0.045 55.406 55.300 0.101 0.000 1.010 110 M CB 0.213 32.863 32.600 0.083 0.000 1.457 110 M HN 0.429 nan 8.290 nan 0.000 0.486 111 D N 0.258 120.712 120.400 0.089 0.000 2.463 111 D HA 0.049 4.689 4.640 0.000 0.000 0.237 111 D C -0.211 176.102 176.300 0.022 0.000 1.013 111 D CA 0.707 54.732 54.000 0.043 0.000 0.910 111 D CB 1.109 41.911 40.800 0.004 0.000 1.080 111 D HN 0.117 nan 8.370 nan 0.000 0.498 112 T N 1.794 116.367 114.554 0.031 0.000 2.761 112 T HA 0.106 4.456 4.350 0.000 0.000 0.296 112 T C -0.312 174.468 174.700 0.133 0.000 0.934 112 T CA -0.183 61.895 62.100 -0.036 0.000 1.091 112 T CB 1.090 69.846 68.868 -0.187 0.000 0.896 112 T HN 0.072 nan 8.240 nan 0.000 0.515 113 D N 2.519 122.951 120.400 0.054 0.000 2.812 113 D HA -0.181 4.459 4.640 0.000 0.000 0.237 113 D C 1.268 177.707 176.300 0.231 0.000 1.162 113 D CA 1.900 55.983 54.000 0.137 0.000 0.740 113 D CB -1.272 39.640 40.800 0.188 0.000 1.000 113 D HN 1.067 nan 8.370 nan 0.000 0.416 114 G N -0.291 108.580 108.800 0.118 0.000 2.347 114 G HA2 0.018 3.978 3.960 0.000 0.000 0.247 114 G HA3 0.018 3.978 3.960 0.000 0.000 0.247 114 G C 1.528 176.474 174.900 0.078 0.000 1.037 114 G CA 0.849 45.994 45.100 0.074 0.000 0.622 114 G HN 2.039 nan 8.290 nan 0.000 0.521 115 G N -1.308 107.595 108.800 0.172 0.000 2.814 115 G HA2 0.468 4.428 3.960 0.000 0.000 0.677 115 G HA3 0.468 4.428 3.960 0.000 0.000 0.677 115 G C 1.406 176.282 174.900 -0.041 0.000 1.429 115 G CA 1.077 46.274 45.100 0.162 0.000 0.868 115 G HN 2.628 nan 8.290 nan 0.000 0.553 116 G N -2.092 106.695 108.800 -0.023 0.000 2.148 116 G HA2 -0.074 3.886 3.960 0.000 0.000 0.203 116 G HA3 -0.074 3.886 3.960 0.000 0.000 0.203 116 G C 0.245 175.050 174.900 -0.157 0.000 0.993 116 G CA 0.643 45.658 45.100 -0.142 0.000 0.661 116 G HN 1.530 nan 8.290 nan 0.000 0.518 117 W N 1.324 122.607 121.300 -0.028 0.000 2.316 117 W HA 0.593 5.253 4.660 0.000 0.000 0.311 117 W C 0.588 177.091 176.519 -0.028 0.000 1.217 117 W CA -0.277 57.059 57.345 -0.014 0.000 1.199 117 W CB 1.010 30.464 29.460 -0.009 0.000 1.202 117 W HN 0.029 nan 8.180 nan 0.000 0.528 118 T N 3.166 117.859 114.554 0.231 0.000 2.743 118 T HA 0.316 4.666 4.350 0.000 0.000 0.293 118 T C -0.199 174.617 174.700 0.192 0.000 0.945 118 T CA -0.597 61.584 62.100 0.135 0.000 1.030 118 T CB 0.512 69.437 68.868 0.095 0.000 0.912 118 T HN 0.090 nan 8.240 nan 0.000 0.483 119 V N 5.725 125.696 119.914 0.095 0.000 2.406 119 V HA 0.269 4.389 4.120 0.000 0.000 0.272 119 V C 0.507 176.709 176.094 0.180 0.000 1.043 119 V CA -0.408 61.936 62.300 0.073 0.000 0.915 119 V CB 0.142 31.971 31.823 0.010 0.000 0.988 119 V HN 0.976 nan 8.190 nan 0.000 0.466 120 F N 1.610 121.564 119.950 0.008 0.000 2.682 120 F HA 0.519 5.046 4.527 0.000 0.000 0.308 120 F C 0.430 176.107 175.800 -0.206 0.000 1.093 120 F CA -0.165 57.803 58.000 -0.052 0.000 1.244 120 F CB 0.395 39.272 39.000 -0.205 0.000 1.052 120 F HN 0.419 nan 8.300 nan 0.000 0.573 121 Q N 2.017 121.407 119.800 -0.683 0.000 2.284 121 Q HA 0.453 4.793 4.340 0.000 0.000 0.269 121 Q C -1.707 173.927 176.000 -0.610 0.000 1.026 121 Q CA -0.456 55.025 55.803 -0.537 0.000 0.831 121 Q CB 2.840 31.419 28.738 -0.265 0.000 1.322 121 Q HN 0.577 nan 8.270 nan 0.000 0.419 122 R N 2.801 122.877 120.500 -0.706 0.000 2.533 122 R HA 0.513 4.853 4.340 0.000 0.000 0.288 122 R C -1.269 174.881 176.300 -0.250 0.000 1.039 122 R CA -0.501 55.306 56.100 -0.488 0.000 0.909 122 R CB 1.109 31.078 30.300 -0.552 0.000 1.195 122 R HN 0.483 nan 8.270 nan 0.000 0.438 123 R N 3.346 123.753 120.500 -0.156 0.000 2.621 123 R HA 0.427 4.767 4.340 0.000 0.000 0.292 123 R C -0.515 175.814 176.300 0.047 0.000 0.969 123 R CA -0.683 55.384 56.100 -0.054 0.000 0.887 123 R CB 1.963 32.228 30.300 -0.058 0.000 1.180 123 R HN 0.471 nan 8.270 nan 0.000 0.450 124 V N 0.720 120.677 119.914 0.073 0.000 3.213 124 V HA 0.017 4.137 4.120 0.000 0.000 0.260 124 V C -0.551 175.557 176.094 0.023 0.000 1.663 124 V CA 1.164 63.508 62.300 0.072 0.000 1.026 124 V CB 0.629 32.475 31.823 0.038 0.000 0.874 124 V HN 0.889 nan 8.190 nan 0.000 0.410 125 D N -1.229 118.979 120.400 -0.319 0.000 2.489 125 D HA 0.234 4.874 4.640 0.000 0.000 0.343 125 D C 1.270 176.952 176.300 -1.031 0.000 1.295 125 D CA 0.845 54.546 54.000 -0.498 0.000 0.908 125 D CB 0.149 40.861 40.800 -0.146 0.000 1.382 125 D HN 0.923 nan 8.370 nan 0.000 0.468 126 G N 0.717 108.660 108.800 -1.429 0.000 2.143 126 G HA2 -0.344 3.616 3.960 0.000 0.000 0.248 126 G HA3 -0.344 3.616 3.960 0.000 0.000 0.248 126 G C 1.148 175.926 174.900 -0.204 0.000 0.991 126 G CA 0.996 45.600 45.100 -0.826 0.000 0.689 126 G HN 0.857 nan 8.290 nan 0.000 0.522 127 S N -1.854 113.768 115.700 -0.131 0.000 2.436 127 S HA 0.389 4.860 4.470 0.000 0.000 0.228 127 S C 0.949 175.591 174.600 0.069 0.000 1.014 127 S CA 0.925 59.119 58.200 -0.010 0.000 0.950 127 S CB 0.593 63.792 63.200 -0.001 0.000 0.784 127 S HN 0.836 nan 8.310 nan 0.000 0.504 128 V N 2.662 122.668 119.914 0.153 0.000 2.547 128 V HA 0.380 4.500 4.120 0.000 0.000 0.299 128 V C -0.457 175.801 176.094 0.274 0.000 1.040 128 V CA -0.974 61.443 62.300 0.195 0.000 0.913 128 V CB 1.633 33.595 31.823 0.231 0.000 0.992 128 V HN 0.235 nan 8.190 nan 0.000 0.449 129 D N 2.474 122.964 120.400 0.151 0.000 2.358 129 D HA 0.154 4.794 4.640 0.000 0.000 0.258 129 D C 0.222 176.590 176.300 0.112 0.000 1.223 129 D CA 0.155 54.250 54.000 0.158 0.000 0.886 129 D CB 0.663 41.500 40.800 0.061 0.000 1.120 129 D HN 0.378 nan 8.370 nan 0.000 0.482 130 F N 2.679 122.753 119.950 0.207 0.000 2.765 130 F HA 0.065 4.592 4.527 0.000 0.000 0.302 130 F C 0.716 176.681 175.800 0.274 0.000 1.111 130 F CA -0.322 57.851 58.000 0.288 0.000 1.359 130 F CB -0.190 39.039 39.000 0.382 0.000 1.097 130 F HN 0.411 nan 8.300 nan 0.000 0.577 131 Y N 3.160 123.561 120.300 0.169 0.000 2.603 131 Y HA 0.262 4.812 4.550 0.000 0.000 0.341 131 Y C 0.275 176.194 175.900 0.031 0.000 1.272 131 Y CA -0.781 57.389 58.100 0.117 0.000 1.891 131 Y CB -0.823 37.684 38.460 0.078 0.000 1.910 131 Y HN -0.186 nan 8.280 nan 0.000 0.432 132 R N 1.639 122.122 120.500 -0.029 0.000 2.873 132 R HA 0.267 4.607 4.340 0.000 0.000 0.264 132 R C -0.241 176.049 176.300 -0.016 0.000 1.026 132 R CA -0.857 55.130 56.100 -0.188 0.000 1.002 132 R CB 0.796 30.723 30.300 -0.623 0.000 1.174 132 R HN 0.560 nan 8.270 nan 0.000 0.488 133 D N -0.764 119.612 120.400 -0.040 0.000 2.411 133 D HA -0.036 4.604 4.640 0.000 0.000 0.251 133 D C 1.087 177.530 176.300 0.239 0.000 1.201 133 D CA -0.567 53.481 54.000 0.079 0.000 0.996 133 D CB 0.557 41.384 40.800 0.045 0.000 1.101 133 D HN 0.488 nan 8.370 nan 0.000 0.504 134 W N 0.460 121.818 121.300 0.096 0.000 2.315 134 W HA -0.323 4.337 4.660 0.000 0.000 0.323 134 W C 2.002 178.622 176.519 0.168 0.000 1.233 134 W CA 2.460 59.899 57.345 0.157 0.000 1.267 134 W CB -0.623 28.916 29.460 0.132 0.000 1.160 134 W HN 0.543 nan 8.180 nan 0.000 0.474 135 A N 0.618 123.601 122.820 0.271 0.000 1.896 135 A HA -0.315 4.005 4.320 0.000 0.000 0.220 135 A C 1.904 179.521 177.584 0.055 0.000 1.206 135 A CA 3.365 55.487 52.037 0.142 0.000 0.647 135 A CB -1.451 17.631 19.000 0.137 0.000 0.828 135 A HN 0.399 nan 8.150 nan 0.000 0.455 136 T N -1.894 112.688 114.554 0.048 0.000 2.708 136 T HA -0.142 4.208 4.350 0.000 0.000 0.266 136 T C 1.740 176.500 174.700 0.099 0.000 1.037 136 T CA 1.701 63.803 62.100 0.004 0.000 1.146 136 T CB -0.429 68.326 68.868 -0.188 0.000 0.865 136 T HN 0.527 nan 8.240 nan 0.000 0.435 137 Y N 1.322 121.638 120.300 0.026 0.000 2.497 137 Y HA 0.028 4.578 4.550 0.000 0.000 0.292 137 Y C 2.451 178.292 175.900 -0.099 0.000 1.137 137 Y CA 0.854 58.998 58.100 0.072 0.000 1.285 137 Y CB -0.024 38.363 38.460 -0.121 0.000 0.991 137 Y HN 0.102 nan 8.280 nan 0.000 0.556 138 K N 0.653 120.974 120.400 -0.132 0.000 2.062 138 K HA -0.193 4.127 4.320 0.000 0.000 0.205 138 K C 1.858 178.426 176.600 -0.052 0.000 1.051 138 K CA 1.638 57.782 56.287 -0.239 0.000 0.941 138 K CB -0.018 32.354 32.500 -0.213 0.000 0.719 138 K HN 0.482 nan 8.250 nan 0.000 0.440 139 Q N -0.401 119.413 119.800 0.022 0.000 2.408 139 Q HA 0.166 4.506 4.340 0.000 0.000 0.205 139 Q C 0.346 176.380 176.000 0.057 0.000 0.919 139 Q CA 0.392 56.220 55.803 0.041 0.000 0.932 139 Q CB 0.428 29.194 28.738 0.047 0.000 1.058 139 Q HN 0.267 nan 8.270 nan 0.000 0.517 140 G N 1.349 110.223 108.800 0.123 0.000 2.716 140 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 140 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 140 G C -0.595 174.389 174.900 0.140 0.000 1.337 140 G CA -0.326 44.843 45.100 0.115 0.000 0.829 140 G HN 0.599 nan 8.290 nan 0.000 0.599 141 F N -0.743 119.205 119.950 -0.003 0.000 2.713 141 F HA 0.927 5.454 4.527 0.000 0.000 0.311 141 F C 0.703 176.479 175.800 -0.041 0.000 1.141 141 F CA 0.075 58.023 58.000 -0.086 0.000 0.939 141 F CB 1.148 40.017 39.000 -0.219 0.000 1.325 141 F HN 2.410 nan 8.300 nan 0.000 0.453 142 G N 0.842 109.715 108.800 0.121 0.000 2.301 142 G HA2 0.448 4.408 3.960 0.000 0.000 0.194 142 G HA3 0.448 4.408 3.960 0.000 0.000 0.194 142 G C -1.124 173.821 174.900 0.075 0.000 1.266 142 G CA -0.188 44.970 45.100 0.096 0.000 1.210 142 G HN 2.113 nan 8.290 nan 0.000 0.524 143 S N -1.328 114.442 115.700 0.117 0.000 2.535 143 S HA 0.607 5.077 4.470 0.000 0.000 0.272 143 S C 0.778 175.328 174.600 -0.083 0.000 1.149 143 S CA 0.305 58.491 58.200 -0.023 0.000 0.888 143 S CB 1.730 64.933 63.200 0.005 0.000 1.110 143 S HN 0.893 nan 8.310 nan 0.000 0.463 144 R N 1.837 122.050 120.500 -0.478 0.000 2.285 144 R HA 0.085 4.425 4.340 0.000 0.000 0.213 144 R C 1.020 177.206 176.300 -0.190 0.000 1.068 144 R CA 1.011 56.568 56.100 -0.905 0.000 1.004 144 R CB -0.392 28.862 30.300 -1.744 0.000 0.873 144 R HN 0.545 nan 8.270 nan 0.000 0.467 145 L N -1.216 119.965 121.223 -0.069 0.000 2.558 145 L HA 0.144 4.484 4.340 0.000 0.000 0.225 145 L C 1.310 178.271 176.870 0.151 0.000 1.128 145 L CA 0.894 55.763 54.840 0.047 0.000 0.868 145 L CB 0.556 42.617 42.059 0.002 0.000 1.006 145 L HN 0.289 nan 8.230 nan 0.000 0.454 146 G N -1.968 106.972 108.800 0.234 0.000 3.431 146 G HA2 0.133 4.093 3.960 0.000 0.000 0.152 146 G HA3 0.133 4.093 3.960 0.000 0.000 0.152 146 G C -0.813 174.317 174.900 0.383 0.000 1.206 146 G CA -0.519 44.735 45.100 0.256 0.000 1.462 146 G HN 0.071 nan 8.290 nan 0.000 0.729 147 E N 0.513 120.897 120.200 0.307 0.000 2.249 147 E HA 0.575 4.925 4.350 0.000 0.000 0.280 147 E C -1.101 175.759 176.600 0.434 0.000 1.016 147 E CA -0.364 56.230 56.400 0.324 0.000 0.830 147 E CB 1.535 31.452 29.700 0.361 0.000 1.081 147 E HN 0.455 nan 8.360 nan 0.000 0.395 148 F N -0.392 119.742 119.950 0.308 0.000 2.741 148 F HA 0.518 5.045 4.527 0.000 0.000 0.311 148 F C -1.940 173.933 175.800 0.122 0.000 1.149 148 F CA -1.279 56.762 58.000 0.069 0.000 0.930 148 F CB 1.235 40.291 39.000 0.092 0.000 1.312 148 F HN 0.500 nan 8.300 nan 0.000 0.450 149 W N 5.620 126.695 121.300 -0.375 0.000 2.619 149 W HA 0.378 5.038 4.660 0.000 0.000 0.327 149 W C -0.458 176.030 176.519 -0.052 0.000 1.027 149 W CA -0.895 56.297 57.345 -0.256 0.000 1.233 149 W CB 2.081 31.162 29.460 -0.632 0.000 1.370 149 W HN 0.855 nan 8.180 nan 0.000 0.453 150 L N 4.751 125.866 121.223 -0.180 0.000 2.187 150 L HA 0.017 4.357 4.340 0.000 0.000 0.213 150 L C 0.976 177.744 176.870 -0.171 0.000 1.100 150 L CA 2.224 57.023 54.840 -0.068 0.000 0.765 150 L CB -0.423 41.631 42.059 -0.008 0.000 0.904 150 L HN 0.741 nan 8.230 nan 0.000 0.437 151 G N -1.315 107.262 108.800 -0.372 0.000 2.640 151 G HA2 -0.202 3.758 3.960 0.000 0.000 0.686 151 G HA3 -0.202 3.758 3.960 0.000 0.000 0.686 151 G C -0.076 174.725 174.900 -0.165 0.000 1.229 151 G CA -0.231 44.816 45.100 -0.088 0.000 0.796 151 G HN 0.047 nan 8.290 nan 0.000 0.654 152 N N 0.262 118.851 118.700 -0.185 0.000 2.244 152 N HA -0.060 4.680 4.740 0.000 0.000 0.183 152 N C 1.608 177.011 175.510 -0.178 0.000 1.016 152 N CA 1.432 54.176 53.050 -0.510 0.000 0.866 152 N CB -0.048 37.458 38.487 -1.636 0.000 0.980 152 N HN 0.602 nan 8.380 nan 0.000 0.430 153 D N 0.779 121.164 120.400 -0.024 0.000 2.144 153 D HA -0.049 4.591 4.640 0.000 0.000 0.200 153 D C 1.458 177.812 176.300 0.090 0.000 0.978 153 D CA 0.741 54.842 54.000 0.168 0.000 0.833 153 D CB -0.229 40.656 40.800 0.142 0.000 0.961 153 D HN 0.226 nan 8.370 nan 0.000 0.470 154 N N 0.405 119.102 118.700 -0.004 0.000 2.171 154 N HA -0.042 4.698 4.740 0.000 0.000 0.184 154 N C 2.081 177.548 175.510 -0.071 0.000 1.021 154 N CA 0.400 53.426 53.050 -0.041 0.000 0.854 154 N CB -0.112 38.340 38.487 -0.058 0.000 0.994 154 N HN 0.281 nan 8.380 nan 0.000 0.426 155 I N 0.684 121.188 120.570 -0.110 0.000 2.394 155 I HA -0.228 3.942 4.170 0.000 0.000 0.251 155 I C 2.456 178.532 176.117 -0.068 0.000 1.136 155 I CA 0.906 62.098 61.300 -0.180 0.000 1.425 155 I CB -0.347 37.463 38.000 -0.318 0.000 1.079 155 I HN 0.303 nan 8.210 nan 0.000 0.425 156 H N 1.540 120.583 119.070 -0.044 0.000 2.326 156 H HA -0.128 4.428 4.556 0.000 0.000 0.301 156 H C 2.268 177.580 175.328 -0.027 0.000 1.081 156 H CA 1.477 57.521 56.048 -0.007 0.000 1.334 156 H CB 0.240 30.064 29.762 0.103 0.000 1.385 156 H HN 0.299 nan 8.280 nan 0.000 0.504 157 A N 1.839 124.488 122.820 -0.285 0.000 1.883 157 A HA -0.144 4.176 4.320 0.000 0.000 0.217 157 A C 2.776 180.242 177.584 -0.196 0.000 1.186 157 A CA 1.445 53.302 52.037 -0.299 0.000 0.624 157 A CB -0.993 17.923 19.000 -0.140 0.000 0.822 157 A HN 0.472 nan 8.150 nan 0.000 0.444 158 L N -0.382 120.762 121.223 -0.131 0.000 2.046 158 L HA -0.140 4.200 4.340 0.000 0.000 0.208 158 L C 2.454 179.274 176.870 -0.084 0.000 1.077 158 L CA 1.863 56.648 54.840 -0.091 0.000 0.747 158 L CB -0.499 41.516 42.059 -0.073 0.000 0.896 158 L HN 0.670 nan 8.230 nan 0.000 0.432 159 T N -4.195 110.297 114.554 -0.103 0.000 3.186 159 T HA 0.377 4.727 4.350 0.000 0.000 0.257 159 T C 1.203 175.850 174.700 -0.089 0.000 1.029 159 T CA 0.305 62.356 62.100 -0.080 0.000 0.916 159 T CB 0.511 69.298 68.868 -0.134 0.000 1.041 159 T HN 0.214 nan 8.240 nan 0.000 0.562 160 A N 1.855 124.604 122.820 -0.118 0.000 1.833 160 A HA 0.202 4.522 4.320 0.000 0.000 0.215 160 A C 1.350 178.901 177.584 -0.054 0.000 1.275 160 A CA 0.444 52.421 52.037 -0.100 0.000 0.602 160 A CB -0.674 18.198 19.000 -0.213 0.000 0.929 160 A HN 0.549 nan 8.150 nan 0.000 0.462 161 Q N 0.080 119.846 119.800 -0.056 0.000 2.323 161 Q HA 0.469 4.809 4.340 0.000 0.000 0.257 161 Q C -0.091 175.891 176.000 -0.030 0.000 1.022 161 Q CA 0.796 56.578 55.803 -0.035 0.000 0.919 161 Q CB -0.121 28.598 28.738 -0.032 0.000 1.220 161 Q HN 1.415 nan 8.270 nan 0.000 0.427 162 G N 1.944 110.732 108.800 -0.022 0.000 2.354 162 G HA2 0.063 4.023 3.960 0.000 0.000 0.582 162 G HA3 0.063 4.023 3.960 0.000 0.000 0.582 162 G C -1.211 173.684 174.900 -0.007 0.000 1.316 162 G CA -0.553 44.538 45.100 -0.016 0.000 0.995 162 G HN 0.548 nan 8.290 nan 0.000 0.573 163 T N 1.365 115.919 114.554 0.001 0.000 2.791 163 T HA 0.679 5.029 4.350 0.000 0.000 0.288 163 T C 0.052 174.770 174.700 0.030 0.000 0.999 163 T CA 0.116 62.228 62.100 0.019 0.000 0.952 163 T CB 1.119 70.000 68.868 0.022 0.000 0.938 163 T HN 1.139 nan 8.240 nan 0.000 0.444 164 S N 3.165 118.905 115.700 0.066 0.000 2.454 164 S HA 0.462 4.932 4.470 0.000 0.000 0.306 164 S C -0.031 174.676 174.600 0.178 0.000 1.100 164 S CA -1.270 56.987 58.200 0.096 0.000 1.087 164 S CB 1.458 64.726 63.200 0.113 0.000 1.019 164 S HN 0.648 nan 8.310 nan 0.000 0.480 165 E N 0.856 121.154 120.200 0.164 0.000 2.410 165 E HA 0.282 4.632 4.350 0.000 0.000 0.255 165 E C -0.879 175.981 176.600 0.434 0.000 1.194 165 E CA -0.594 55.977 56.400 0.286 0.000 0.955 165 E CB 0.446 30.303 29.700 0.262 0.000 0.988 165 E HN 0.414 nan 8.360 nan 0.000 0.461 166 L N 1.161 122.662 121.223 0.465 0.000 2.409 166 L HA 0.392 4.732 4.340 0.000 0.000 0.272 166 L C -0.989 176.085 176.870 0.340 0.000 0.980 166 L CA -0.410 54.641 54.840 0.351 0.000 0.826 166 L CB 1.618 43.755 42.059 0.131 0.000 1.268 166 L HN 0.456 nan 8.230 nan 0.000 0.407 167 R N 2.320 122.865 120.500 0.075 0.000 2.562 167 R HA 0.811 5.151 4.340 0.000 0.000 0.298 167 R C -1.267 174.923 176.300 -0.183 0.000 0.961 167 R CA -0.262 55.730 56.100 -0.179 0.000 0.881 167 R CB 1.793 31.559 30.300 -0.891 0.000 1.159 167 R HN 0.715 nan 8.270 nan 0.000 0.450 168 T N 3.653 118.132 114.554 -0.124 0.000 2.833 168 T HA 0.301 4.651 4.350 0.000 0.000 0.297 168 T C -1.279 173.239 174.700 -0.303 0.000 1.015 168 T CA -0.790 61.163 62.100 -0.243 0.000 0.963 168 T CB 0.758 69.440 68.868 -0.309 0.000 0.955 168 T HN 0.493 nan 8.240 nan 0.000 0.449 169 D N 3.430 123.658 120.400 -0.287 0.000 2.177 169 D HA 0.538 5.178 4.640 0.000 0.000 0.247 169 D C -0.328 175.755 176.300 -0.362 0.000 1.063 169 D CA -0.344 53.515 54.000 -0.234 0.000 0.867 169 D CB 2.120 42.922 40.800 0.003 0.000 1.168 169 D HN 0.322 nan 8.370 nan 0.000 0.445 170 L N 0.961 121.886 121.223 -0.496 0.000 2.409 170 L HA 0.592 4.932 4.340 0.000 0.000 0.262 170 L C -0.837 175.797 176.870 -0.395 0.000 0.992 170 L CA -1.008 53.447 54.840 -0.643 0.000 0.817 170 L CB 2.630 43.929 42.059 -1.267 0.000 1.350 170 L HN 0.034 nan 8.230 nan 0.000 0.411 171 V N 0.553 120.334 119.914 -0.221 0.000 2.655 171 V HA 0.234 4.354 4.120 0.000 0.000 0.301 171 V C -0.834 175.338 176.094 0.130 0.000 1.082 171 V CA -0.866 61.431 62.300 -0.006 0.000 0.899 171 V CB 1.832 33.657 31.823 0.003 0.000 1.014 171 V HN 0.887 nan 8.190 nan 0.000 0.429 172 D N 3.093 123.643 120.400 0.250 0.000 2.348 172 D HA 0.237 4.877 4.640 0.000 0.000 0.272 172 D C 0.499 176.866 176.300 0.112 0.000 1.237 172 D CA -0.086 54.094 54.000 0.301 0.000 1.042 172 D CB 0.512 41.429 40.800 0.195 0.000 1.117 172 D HN 0.277 nan 8.370 nan 0.000 0.548 173 F N -1.536 118.575 119.950 0.268 0.000 2.727 173 F HA 0.240 4.767 4.527 0.000 0.000 0.302 173 F C 1.584 177.462 175.800 0.129 0.000 1.097 173 F CA -0.125 57.977 58.000 0.169 0.000 1.330 173 F CB 0.026 39.103 39.000 0.128 0.000 1.084 173 F HN 0.169 nan 8.300 nan 0.000 0.578 174 E N -0.237 120.127 120.200 0.273 0.000 2.502 174 E HA -0.065 4.285 4.350 0.000 0.000 0.194 174 E C -0.182 176.487 176.600 0.116 0.000 1.062 174 E CA 0.279 56.776 56.400 0.161 0.000 0.867 174 E CB -0.367 29.399 29.700 0.110 0.000 0.888 174 E HN 0.075 nan 8.360 nan 0.000 0.510 175 D N 1.621 122.088 120.400 0.112 0.000 2.697 175 D HA -0.155 4.485 4.640 0.000 0.000 0.238 175 D C -0.971 175.374 176.300 0.076 0.000 1.152 175 D CA 0.561 54.604 54.000 0.070 0.000 0.666 175 D CB -1.158 39.676 40.800 0.056 0.000 1.037 175 D HN 0.283 nan 8.370 nan 0.000 0.423 176 N N 0.525 119.278 118.700 0.087 0.000 2.430 176 N HA 0.423 5.163 4.740 0.000 0.000 0.298 176 N C -0.344 175.236 175.510 0.118 0.000 1.130 176 N CA -0.458 52.648 53.050 0.093 0.000 0.894 176 N CB 1.220 39.745 38.487 0.062 0.000 1.209 176 N HN 0.194 nan 8.380 nan 0.000 0.503 177 Y N 0.144 120.438 120.300 -0.010 0.000 2.393 177 Y HA 0.409 4.959 4.550 0.000 0.000 0.341 177 Y C -0.883 175.014 175.900 -0.006 0.000 0.988 177 Y CA -0.416 57.660 58.100 -0.040 0.000 1.078 177 Y CB 1.210 39.632 38.460 -0.063 0.000 1.203 177 Y HN 0.434 nan 8.280 nan 0.000 0.453 178 Q N 5.385 124.631 119.800 -0.923 0.000 2.456 178 Q HA 0.550 4.890 4.340 0.000 0.000 0.284 178 Q C -1.728 173.800 176.000 -0.787 0.000 1.061 178 Q CA -0.928 54.462 55.803 -0.688 0.000 0.799 178 Q CB 3.068 31.587 28.738 -0.365 0.000 1.445 178 Q HN 0.698 nan 8.270 nan 0.000 0.411 179 F N -1.179 118.342 119.950 -0.715 0.000 2.923 179 F HA 0.958 5.485 4.527 0.000 0.000 0.323 179 F C -1.922 173.718 175.800 -0.266 0.000 1.189 179 F CA -1.372 56.307 58.000 -0.535 0.000 0.930 179 F CB 1.050 39.806 39.000 -0.407 0.000 1.414 179 F HN 0.566 nan 8.300 nan 0.000 0.496 180 A N 1.611 124.291 122.820 -0.233 0.000 2.500 180 A HA 0.613 4.933 4.320 0.000 0.000 0.291 180 A C -1.779 175.819 177.584 0.024 0.000 1.048 180 A CA -0.714 51.246 52.037 -0.128 0.000 0.791 180 A CB 1.315 20.434 19.000 0.199 0.000 1.309 180 A HN 1.032 nan 8.150 nan 0.000 0.397 181 K N 2.205 122.502 120.400 -0.173 0.000 2.345 181 K HA 0.750 5.070 4.320 0.000 0.000 0.255 181 K C -1.665 174.788 176.600 -0.244 0.000 0.934 181 K CA -0.405 55.881 56.287 -0.001 0.000 0.801 181 K CB 0.982 33.560 32.500 0.130 0.000 1.137 181 K HN 0.601 nan 8.250 nan 0.000 0.424 182 Y N 1.557 121.962 120.300 0.174 0.000 2.567 182 Y HA 0.389 4.939 4.550 0.000 0.000 0.333 182 Y C 1.169 177.164 175.900 0.158 0.000 1.106 182 Y CA -0.976 57.231 58.100 0.178 0.000 1.157 182 Y CB 1.604 40.211 38.460 0.244 0.000 1.277 182 Y HN 0.554 nan 8.280 nan 0.000 0.490 183 R N 0.297 120.956 120.500 0.265 0.000 2.240 183 R HA 0.085 4.425 4.340 0.000 0.000 0.203 183 R C -0.266 176.148 176.300 0.190 0.000 1.011 183 R CA 0.770 56.976 56.100 0.178 0.000 1.007 183 R CB 0.278 30.650 30.300 0.120 0.000 0.911 183 R HN 0.518 nan 8.270 nan 0.000 0.468 184 S N -0.641 115.208 115.700 0.249 0.000 2.543 184 S HA 0.472 4.942 4.470 0.000 0.000 0.273 184 S C -1.601 173.156 174.600 0.261 0.000 1.152 184 S CA -0.900 57.419 58.200 0.198 0.000 0.910 184 S CB 1.238 64.512 63.200 0.124 0.000 1.105 184 S HN 0.113 nan 8.310 nan 0.000 0.465 185 F N 2.967 122.939 119.950 0.038 0.000 2.615 185 F HA 0.787 5.314 4.527 0.000 0.000 0.312 185 F C -1.226 174.543 175.800 -0.051 0.000 1.119 185 F CA -0.310 57.675 58.000 -0.026 0.000 0.979 185 F CB 1.629 40.633 39.000 0.007 0.000 1.266 185 F HN 0.906 nan 8.300 nan 0.000 0.444 186 K N 5.479 125.284 120.400 -0.991 0.000 2.569 186 K HA 0.631 4.951 4.320 0.000 0.000 0.259 186 K C -2.084 174.052 176.600 -0.775 0.000 0.932 186 K CA -0.799 55.069 56.287 -0.698 0.000 0.833 186 K CB 2.074 34.401 32.500 -0.289 0.000 1.340 186 K HN 0.681 nan 8.250 nan 0.000 0.429 187 V N 0.685 120.296 119.914 -0.505 0.000 2.715 187 V HA 0.941 5.061 4.120 0.000 0.000 0.310 187 V C -0.121 175.973 176.094 -0.000 0.000 1.054 187 V CA -0.479 61.708 62.300 -0.188 0.000 0.928 187 V CB 1.387 33.236 31.823 0.044 0.000 1.007 187 V HN 0.914 nan 8.190 nan 0.000 0.437 188 A N 3.166 125.972 122.820 -0.022 0.000 2.249 188 A HA 0.665 4.985 4.320 0.000 0.000 0.281 188 A C 0.194 177.477 177.584 -0.502 0.000 1.127 188 A CA 0.156 52.084 52.037 -0.182 0.000 0.833 188 A CB 0.070 18.993 19.000 -0.128 0.000 1.140 188 A HN 1.236 nan 8.150 nan 0.000 0.502 189 D N -1.115 118.795 120.400 -0.815 0.000 2.440 189 D HA 0.105 4.745 4.640 0.000 0.000 0.269 189 D C 0.808 176.641 176.300 -0.780 0.000 1.249 189 D CA 0.163 53.621 54.000 -0.903 0.000 1.055 189 D CB 0.093 40.512 40.800 -0.634 0.000 1.104 189 D HN 0.633 nan 8.370 nan 0.000 0.561 190 E N -0.976 118.810 120.200 -0.690 0.000 2.150 190 E HA -0.180 4.170 4.350 0.000 0.000 0.193 190 E C 2.002 178.433 176.600 -0.281 0.000 0.985 190 E CA 0.935 56.913 56.400 -0.704 0.000 0.814 190 E CB -0.300 29.312 29.700 -0.146 0.000 0.752 190 E HN 0.507 nan 8.360 nan 0.000 0.466 191 A N 0.949 123.650 122.820 -0.199 0.000 1.917 191 A HA -0.209 4.111 4.320 0.000 0.000 0.219 191 A C 1.676 179.204 177.584 -0.092 0.000 1.182 191 A CA 1.731 53.706 52.037 -0.104 0.000 0.633 191 A CB -0.344 18.606 19.000 -0.084 0.000 0.819 191 A HN 0.208 nan 8.150 nan 0.000 0.448 192 E N -0.345 119.776 120.200 -0.132 0.000 2.335 192 E HA 0.135 4.485 4.350 0.000 0.000 0.191 192 E C -0.185 176.419 176.600 0.006 0.000 1.077 192 E CA -0.171 56.193 56.400 -0.059 0.000 1.010 192 E CB 0.209 29.873 29.700 -0.060 0.000 1.141 192 E HN 0.293 nan 8.360 nan 0.000 0.452 193 K N -0.566 119.841 120.400 0.011 0.000 3.088 193 K HA -0.259 4.061 4.320 0.000 0.000 0.273 193 K C -0.765 176.076 176.600 0.401 0.000 1.111 193 K CA 0.772 57.217 56.287 0.263 0.000 0.803 193 K CB -2.611 30.050 32.500 0.268 0.000 1.226 193 K HN 0.550 nan 8.250 nan 0.000 0.485 194 Y N -1.608 118.830 120.300 0.229 0.000 3.825 194 Y HA -0.296 4.255 4.550 0.000 0.000 0.221 194 Y C 0.907 177.010 175.900 0.338 0.000 1.195 194 Y CA 0.808 59.023 58.100 0.193 0.000 1.699 194 Y CB -2.208 36.324 38.460 0.119 0.000 1.531 194 Y HN 0.433 nan 8.280 nan 0.000 0.640 195 N N 0.967 119.846 118.700 0.299 0.000 2.225 195 N HA 0.022 4.762 4.740 0.000 0.000 0.257 195 N C 0.029 175.585 175.510 0.077 0.000 1.252 195 N CA 0.122 53.315 53.050 0.238 0.000 0.833 195 N CB 0.402 38.944 38.487 0.091 0.000 1.068 195 N HN 0.382 nan 8.380 nan 0.000 0.468 196 L N 4.466 125.604 121.223 -0.143 0.000 2.305 196 L HA 0.310 4.650 4.340 0.000 0.000 0.281 196 L C -0.774 175.885 176.870 -0.352 0.000 1.085 196 L CA -0.261 54.237 54.840 -0.571 0.000 0.813 196 L CB 1.290 42.617 42.059 -1.220 0.000 1.157 196 L HN 0.236 nan 8.230 nan 0.000 0.436 197 V N 7.027 126.719 119.914 -0.371 0.000 2.276 197 V HA 0.324 4.444 4.120 0.000 0.000 0.268 197 V C -0.216 175.762 176.094 -0.194 0.000 1.032 197 V CA -0.420 61.744 62.300 -0.227 0.000 0.810 197 V CB 0.905 32.621 31.823 -0.177 0.000 1.060 197 V HN 0.689 nan 8.190 nan 0.000 0.446 198 L N 3.673 124.822 121.223 -0.124 0.000 2.343 198 L HA 0.915 5.255 4.340 0.000 0.000 0.275 198 L C 0.754 177.663 176.870 0.066 0.000 1.056 198 L CA 0.573 55.402 54.840 -0.018 0.000 0.804 198 L CB 1.579 43.598 42.059 -0.066 0.000 1.203 198 L HN 0.532 nan 8.230 nan 0.000 0.440 199 G N 2.160 111.055 108.800 0.157 0.000 2.601 199 G HA2 0.612 4.572 3.960 0.000 0.000 0.317 199 G HA3 0.612 4.572 3.960 0.000 0.000 0.317 199 G C -0.882 174.189 174.900 0.286 0.000 1.246 199 G CA -0.501 44.708 45.100 0.181 0.000 1.012 199 G HN 1.000 nan 8.290 nan 0.000 0.494 200 A N -0.536 122.416 122.820 0.219 0.000 2.598 200 A HA 0.270 4.591 4.320 0.000 0.000 0.239 200 A C 0.021 177.777 177.584 0.286 0.000 1.032 200 A CA -0.120 52.052 52.037 0.226 0.000 0.760 200 A CB -0.384 18.694 19.000 0.130 0.000 0.946 200 A HN 0.942 nan 8.150 nan 0.000 0.512 201 F N 3.834 123.864 119.950 0.134 0.000 2.571 201 F HA 0.237 4.764 4.527 0.000 0.000 0.384 201 F C 1.003 176.728 175.800 -0.126 0.000 1.058 201 F CA 0.175 58.104 58.000 -0.117 0.000 1.200 201 F CB 0.549 39.502 39.000 -0.077 0.000 1.077 201 F HN 0.251 nan 8.300 nan 0.000 0.558 202 V N 4.265 123.722 119.914 -0.762 0.000 2.500 202 V HA 0.058 4.178 4.120 0.000 0.000 0.243 202 V C 0.409 175.991 176.094 -0.854 0.000 1.039 202 V CA 1.483 63.437 62.300 -0.576 0.000 1.053 202 V CB -0.509 31.138 31.823 -0.294 0.000 0.695 202 V HN 0.868 nan 8.190 nan 0.000 0.463 203 E N -1.586 117.712 120.200 -1.504 0.000 2.338 203 E HA 0.408 4.758 4.350 0.000 0.000 0.277 203 E C -1.025 175.052 176.600 -0.872 0.000 1.213 203 E CA 0.218 55.996 56.400 -1.037 0.000 0.946 203 E CB 0.852 30.298 29.700 -0.423 0.000 1.223 203 E HN 0.401 nan 8.360 nan 0.000 0.412 204 G N 0.518 108.978 108.800 -0.566 0.000 2.351 204 G HA2 0.200 4.160 3.960 0.000 0.000 0.296 204 G HA3 0.200 4.160 3.960 0.000 0.000 0.296 204 G C 0.147 174.747 174.900 -0.500 0.000 1.685 204 G CA 0.100 44.576 45.100 -1.040 0.000 0.936 204 G HN 0.804 nan 8.290 nan 0.000 0.714 205 S N -0.331 115.054 115.700 -0.526 0.000 2.547 205 S HA 0.200 4.670 4.470 0.000 0.000 0.235 205 S C 1.974 176.498 174.600 -0.125 0.000 0.980 205 S CA 1.595 59.699 58.200 -0.161 0.000 0.941 205 S CB 0.348 63.540 63.200 -0.014 0.000 0.763 205 S HN 1.804 nan 8.310 nan 0.000 0.532 206 A N 0.951 123.661 122.820 -0.183 0.000 2.267 206 A HA 0.625 4.945 4.320 0.000 0.000 0.213 206 A C 1.239 178.938 177.584 0.192 0.000 1.192 206 A CA 0.184 52.180 52.037 -0.068 0.000 0.851 206 A CB -0.726 18.055 19.000 -0.365 0.000 0.881 206 A HN 1.400 nan 8.150 nan 0.000 0.494 207 G N -0.054 108.817 108.800 0.119 0.000 2.785 207 G HA2 -0.100 3.860 3.960 0.000 0.000 0.685 207 G HA3 -0.100 3.860 3.960 0.000 0.000 0.685 207 G C -0.646 174.252 174.900 -0.003 0.000 1.480 207 G CA -0.066 45.058 45.100 0.039 0.000 0.915 207 G HN 0.480 nan 8.290 nan 0.000 0.576 208 D N 0.034 120.083 120.400 -0.585 0.000 2.344 208 D HA 0.465 5.105 4.640 0.000 0.000 0.253 208 D C 0.837 176.979 176.300 -0.263 0.000 1.255 208 D CA 0.292 53.940 54.000 -0.586 0.000 0.894 208 D CB 0.172 40.301 40.800 -1.118 0.000 1.067 208 D HN 0.362 nan 8.370 nan 0.000 0.492 209 S N 3.804 119.308 115.700 -0.327 0.000 2.592 209 S HA 0.184 4.654 4.470 0.000 0.000 0.243 209 S C 0.523 174.874 174.600 -0.415 0.000 1.160 209 S CA -0.483 57.275 58.200 -0.737 0.000 1.145 209 S CB 0.412 62.612 63.200 -1.667 0.000 0.909 209 S HN 0.469 nan 8.310 nan 0.000 0.487 210 L N 0.343 121.585 121.223 0.032 0.000 2.753 210 L HA 0.243 4.583 4.340 0.000 0.000 0.238 210 L C 2.002 178.998 176.870 0.211 0.000 1.028 210 L CA 1.251 56.215 54.840 0.207 0.000 0.966 210 L CB -0.774 41.356 42.059 0.120 0.000 1.681 210 L HN 0.213 nan 8.230 nan 0.000 0.511 211 T N 0.232 114.898 114.554 0.188 0.000 2.737 211 T HA -0.268 4.082 4.350 0.000 0.000 0.269 211 T C 1.686 176.463 174.700 0.129 0.000 1.040 211 T CA 2.172 64.365 62.100 0.155 0.000 1.142 211 T CB -0.657 68.322 68.868 0.185 0.000 0.861 211 T HN 0.327 nan 8.240 nan 0.000 0.456 212 F N 1.754 121.698 119.950 -0.009 0.000 2.271 212 F HA -0.247 4.280 4.527 0.000 0.000 0.302 212 F C 2.042 177.761 175.800 -0.135 0.000 1.063 212 F CA 1.450 59.392 58.000 -0.096 0.000 1.362 212 F CB -0.255 38.635 39.000 -0.183 0.000 1.060 212 F HN 0.351 nan 8.300 nan 0.000 0.521 213 H N -0.675 118.413 119.070 0.029 0.000 2.551 213 H HA 0.088 4.644 4.556 0.000 0.000 0.271 213 H C 0.616 175.882 175.328 -0.104 0.000 0.984 213 H CA -0.149 55.875 56.048 -0.039 0.000 1.164 213 H CB -0.554 29.312 29.762 0.174 0.000 1.437 213 H HN 0.298 nan 8.280 nan 0.000 0.550 214 N N 2.018 120.701 118.700 -0.028 0.000 2.305 214 N HA -0.166 4.574 4.740 0.000 0.000 0.232 214 N C 0.640 176.107 175.510 -0.070 0.000 1.274 214 N CA 0.506 53.513 53.050 -0.072 0.000 0.870 214 N CB 0.424 38.885 38.487 -0.043 0.000 1.105 214 N HN 0.216 nan 8.380 nan 0.000 0.436 215 N N 0.406 119.059 118.700 -0.078 0.000 2.681 215 N HA -0.263 4.477 4.740 0.000 0.000 0.250 215 N C -1.149 174.367 175.510 0.009 0.000 1.133 215 N CA 1.065 54.090 53.050 -0.040 0.000 0.732 215 N CB -0.735 37.734 38.487 -0.031 0.000 1.107 215 N HN 0.643 nan 8.380 nan 0.000 0.559 216 Q N -0.249 119.579 119.800 0.047 0.000 2.306 216 Q HA 0.631 4.971 4.340 0.000 0.000 0.265 216 Q C -0.391 175.800 176.000 0.319 0.000 1.022 216 Q CA -0.492 55.403 55.803 0.153 0.000 0.853 216 Q CB 1.439 30.280 28.738 0.173 0.000 1.327 216 Q HN 0.236 nan 8.270 nan 0.000 0.449 217 S N 1.697 117.581 115.700 0.307 0.000 2.596 217 S HA 0.288 4.758 4.470 0.000 0.000 0.260 217 S C -0.463 174.423 174.600 0.477 0.000 1.336 217 S CA -0.331 58.110 58.200 0.401 0.000 0.993 217 S CB 0.137 63.502 63.200 0.276 0.000 0.923 217 S HN 0.539 nan 8.310 nan 0.000 0.567 218 F N 1.940 122.067 119.950 0.296 0.000 2.384 218 F HA 0.465 4.992 4.527 0.000 0.000 0.338 218 F C 0.522 176.467 175.800 0.241 0.000 1.103 218 F CA -0.147 57.840 58.000 -0.022 0.000 1.157 218 F CB 0.756 39.684 39.000 -0.120 0.000 1.167 218 F HN 0.566 nan 8.300 nan 0.000 0.529 219 S N 2.071 117.670 115.700 -0.170 0.000 2.569 219 S HA 0.820 5.290 4.470 0.000 0.000 0.280 219 S C -0.554 174.022 174.600 -0.039 0.000 1.111 219 S CA -0.579 57.694 58.200 0.121 0.000 0.887 219 S CB 1.677 64.972 63.200 0.159 0.000 1.095 219 S HN 0.788 nan 8.310 nan 0.000 0.476 220 T N -1.917 112.745 114.554 0.180 0.000 2.910 220 T HA 0.494 4.844 4.350 0.000 0.000 0.287 220 T C 1.073 175.822 174.700 0.082 0.000 1.050 220 T CA -0.835 61.326 62.100 0.101 0.000 1.011 220 T CB 1.358 70.375 68.868 0.249 0.000 1.195 220 T HN 0.827 nan 8.240 nan 0.000 0.540 221 K N 0.543 120.942 120.400 -0.001 0.000 2.113 221 K HA -0.185 4.135 4.320 0.000 0.000 0.208 221 K C 1.021 177.616 176.600 -0.008 0.000 1.047 221 K CA 2.183 58.448 56.287 -0.036 0.000 0.928 221 K CB -0.517 31.823 32.500 -0.266 0.000 0.716 221 K HN 0.751 nan 8.250 nan 0.000 0.446 222 D N 0.016 120.423 120.400 0.012 0.000 2.369 222 D HA -0.047 4.593 4.640 0.000 0.000 0.211 222 D C -0.072 176.231 176.300 0.006 0.000 1.077 222 D CA -0.035 53.973 54.000 0.013 0.000 0.842 222 D CB 0.251 41.064 40.800 0.022 0.000 0.947 222 D HN 0.387 nan 8.370 nan 0.000 0.509 223 Q N 0.937 120.749 119.800 0.020 0.000 2.444 223 Q HA 0.141 4.481 4.340 0.000 0.000 0.251 223 Q C -1.766 174.215 176.000 -0.031 0.000 0.939 223 Q CA -0.588 55.166 55.803 -0.080 0.000 0.740 223 Q CB 1.314 29.867 28.738 -0.309 0.000 1.308 223 Q HN -0.123 nan 8.270 nan 0.000 0.461 224 D N 2.986 123.370 120.400 -0.027 0.000 2.339 224 D HA 0.149 4.789 4.640 0.000 0.000 0.241 224 D C -0.376 175.933 176.300 0.015 0.000 1.183 224 D CA 0.109 54.117 54.000 0.013 0.000 0.859 224 D CB 0.718 41.523 40.800 0.007 0.000 1.067 224 D HN 0.547 nan 8.370 nan 0.000 0.484 225 N N 3.021 121.757 118.700 0.061 0.000 2.299 225 N HA 0.047 4.787 4.740 0.000 0.000 0.246 225 N C -0.447 175.132 175.510 0.115 0.000 1.254 225 N CA -0.338 52.754 53.050 0.071 0.000 0.879 225 N CB 0.677 39.215 38.487 0.085 0.000 1.214 225 N HN 0.518 nan 8.380 nan 0.000 0.510 226 D N -0.326 120.152 120.400 0.130 0.000 2.433 226 D HA 0.111 4.751 4.640 0.000 0.000 0.255 226 D C 0.872 177.240 176.300 0.114 0.000 1.226 226 D CA -0.379 53.719 54.000 0.164 0.000 1.015 226 D CB 0.911 41.828 40.800 0.194 0.000 1.091 226 D HN -0.083 nan 8.370 nan 0.000 0.527 227 L N -0.524 120.771 121.223 0.120 0.000 2.848 227 L HA 0.244 4.584 4.340 0.000 0.000 0.240 227 L C 0.549 177.470 176.870 0.084 0.000 1.232 227 L CA -0.308 54.583 54.840 0.084 0.000 1.031 227 L CB -0.865 41.234 42.059 0.067 0.000 1.338 227 L HN 0.388 nan 8.230 nan 0.000 0.509 228 N N 0.117 118.871 118.700 0.090 0.000 2.361 228 N HA 0.108 4.848 4.740 0.000 0.000 0.302 228 N C 1.179 176.718 175.510 0.049 0.000 1.074 228 N CA 0.168 53.264 53.050 0.077 0.000 0.850 228 N CB 2.203 40.747 38.487 0.096 0.000 1.228 228 N HN 0.067 nan 8.380 nan 0.000 0.491 229 T N -0.225 114.351 114.554 0.036 0.000 2.833 229 T HA -0.000 4.350 4.350 0.000 0.000 0.269 229 T C 1.161 175.868 174.700 0.012 0.000 1.054 229 T CA 0.865 62.978 62.100 0.021 0.000 1.135 229 T CB -0.379 68.498 68.868 0.015 0.000 0.869 229 T HN 0.470 nan 8.240 nan 0.000 0.466 230 G N 0.869 109.675 108.800 0.010 0.000 2.535 230 G HA2 0.362 4.322 3.960 0.000 0.000 0.282 230 G HA3 0.362 4.322 3.960 0.000 0.000 0.282 230 G C -0.573 174.322 174.900 -0.008 0.000 1.350 230 G CA -0.979 44.116 45.100 -0.008 0.000 1.039 230 G HN 0.560 nan 8.290 nan 0.000 0.509 231 N N -1.125 117.557 118.700 -0.031 0.000 2.589 231 N HA 0.190 4.930 4.740 0.000 0.000 0.232 231 N C 1.196 176.656 175.510 -0.085 0.000 1.015 231 N CA -0.689 52.342 53.050 -0.031 0.000 0.931 231 N CB 0.372 38.848 38.487 -0.019 0.000 1.150 231 N HN 0.310 nan 8.380 nan 0.000 0.512 232 c N 2.223 120.761 118.600 -0.105 0.000 2.403 232 c HA -0.186 4.384 4.570 0.000 0.000 0.277 232 c C 2.664 176.492 174.090 -0.436 0.000 1.248 232 c CA 1.217 57.397 56.329 -0.248 0.000 1.762 232 c CB -1.414 40.838 42.510 -0.431 0.000 2.014 232 c HN 0.907 nan 8.230 nan 0.000 0.486 233 A N -0.122 122.516 122.820 -0.304 0.000 1.972 233 A HA -0.065 4.255 4.320 0.000 0.000 0.219 233 A C 2.287 179.942 177.584 0.119 0.000 1.169 233 A CA 1.975 54.009 52.037 -0.006 0.000 0.635 233 A CB -0.527 18.563 19.000 0.149 0.000 0.810 233 A HN 0.397 nan 8.150 nan 0.000 0.446 234 V N -0.418 119.524 119.914 0.047 0.000 2.346 234 V HA -0.227 3.893 4.120 0.000 0.000 0.244 234 V C 2.585 178.610 176.094 -0.115 0.000 1.037 234 V CA 1.986 64.333 62.300 0.079 0.000 1.029 234 V CB -0.555 31.294 31.823 0.043 0.000 0.663 234 V HN 0.565 nan 8.190 nan 0.000 0.454 235 M N -1.022 118.403 119.600 -0.292 0.000 2.159 235 M HA -0.105 4.375 4.480 0.000 0.000 0.263 235 M C 1.193 176.968 176.300 -0.875 0.000 1.063 235 M CA 2.041 56.956 55.300 -0.642 0.000 1.110 235 M CB -0.116 31.945 32.600 -0.899 0.000 1.374 235 M HN 0.347 nan 8.290 nan 0.000 0.411 236 F N 0.149 120.045 119.950 -0.090 0.000 2.698 236 F HA 0.194 4.721 4.527 0.000 0.000 0.304 236 F C 0.271 176.046 175.800 -0.043 0.000 1.108 236 F CA -0.674 57.292 58.000 -0.056 0.000 1.263 236 F CB -0.296 38.719 39.000 0.025 0.000 1.013 236 F HN 0.118 nan 8.300 nan 0.000 0.532 237 Q N 0.430 120.243 119.800 0.021 0.000 2.429 237 Q HA -0.179 4.161 4.340 0.000 0.000 0.365 237 Q C 0.329 176.459 176.000 0.218 0.000 1.384 237 Q CA 0.801 56.589 55.803 -0.025 0.000 1.089 237 Q CB -1.954 26.590 28.738 -0.324 0.000 1.264 237 Q HN 0.628 nan 8.270 nan 0.000 0.342 238 G N -0.777 108.240 108.800 0.362 0.000 2.871 238 G HA2 0.877 4.837 3.960 0.000 0.000 0.282 238 G HA3 0.877 4.837 3.960 0.000 0.000 0.282 238 G C -1.720 173.330 174.900 0.250 0.000 1.212 238 G CA -0.166 45.125 45.100 0.318 0.000 0.812 238 G HN 0.934 nan 8.290 nan 0.000 0.547 239 A N -1.361 121.457 122.820 -0.004 0.000 2.547 239 A HA 0.694 5.014 4.320 0.000 0.000 0.298 239 A C -1.617 175.450 177.584 -0.862 0.000 1.062 239 A CA -0.236 51.486 52.037 -0.525 0.000 0.748 239 A CB 0.634 19.058 19.000 -0.960 0.000 1.288 239 A HN 1.512 nan 8.150 nan 0.000 0.396 240 W N 2.017 122.116 121.300 -2.002 0.000 3.027 240 W HA 0.249 4.909 4.660 0.000 0.000 0.363 240 W C -1.446 174.192 176.519 -1.469 0.000 1.029 240 W CA -0.668 55.621 57.345 -1.760 0.000 1.062 240 W CB 0.616 29.114 29.460 -1.603 0.000 1.483 240 W HN 0.769 nan 8.180 nan 0.000 0.553 241 W N 4.035 124.863 121.300 -0.786 0.000 1.496 241 W HA 0.156 4.816 4.660 0.000 0.000 0.422 241 W C -0.479 176.090 176.519 0.083 0.000 0.638 241 W CA -0.284 56.898 57.345 -0.271 0.000 2.105 241 W CB -1.030 28.308 29.460 -0.202 0.000 1.639 241 W HN 0.034 nan 8.180 nan 0.000 0.304 242 Y N 1.551 122.046 120.300 0.325 0.000 2.610 242 Y HA -0.093 4.457 4.550 0.000 0.000 0.332 242 Y C 1.339 177.455 175.900 0.360 0.000 1.201 242 Y CA 0.793 59.163 58.100 0.450 0.000 1.465 242 Y CB 0.605 39.234 38.460 0.282 0.000 1.283 242 Y HN 0.034 nan 8.280 nan 0.000 0.563 243 K N 1.660 122.381 120.400 0.535 0.000 3.533 243 K HA 0.228 4.548 4.320 0.000 0.000 0.215 243 K C -0.310 176.440 176.600 0.251 0.000 1.143 243 K CA 0.497 56.919 56.287 0.225 0.000 1.479 243 K CB 0.243 32.657 32.500 -0.143 0.000 2.075 243 K HN 0.702 nan 8.250 nan 0.000 0.476 244 N N -0.002 118.871 118.700 0.289 0.000 2.716 244 N HA 0.141 4.881 4.740 0.000 0.000 0.245 244 N C -0.643 174.998 175.510 0.217 0.000 1.495 244 N CA -0.265 52.926 53.050 0.235 0.000 0.759 244 N CB 0.119 38.704 38.487 0.163 0.000 1.261 244 N HN 0.185 nan 8.380 nan 0.000 0.515 245 c N -0.026 118.674 118.600 0.167 0.000 2.341 245 c HA 0.304 4.874 4.570 0.000 0.000 0.372 245 c C 0.589 174.996 174.090 0.528 0.000 1.430 245 c CA 0.398 56.895 56.329 0.280 0.000 2.316 245 c CB -0.382 42.271 42.510 0.238 0.000 2.416 245 c HN 0.839 nan 8.230 nan 0.000 0.583 246 H N -2.050 117.166 119.070 0.243 0.000 2.985 246 H HA 0.360 4.916 4.556 0.000 0.000 0.360 246 H C -0.611 174.826 175.328 0.182 0.000 1.221 246 H CA -0.264 56.085 56.048 0.502 0.000 1.121 246 H CB 1.505 31.530 29.762 0.439 0.000 1.854 246 H HN -0.137 nan 8.280 nan 0.000 0.551 247 T N 0.689 115.591 114.554 0.579 0.000 2.966 247 T HA 0.130 4.480 4.350 0.000 0.000 0.254 247 T C 0.101 174.885 174.700 0.139 0.000 0.961 247 T CA 0.658 62.831 62.100 0.121 0.000 0.915 247 T CB 0.120 68.816 68.868 -0.287 0.000 1.186 247 T HN 0.723 nan 8.240 nan 0.000 0.505 248 S N 1.281 117.171 115.700 0.318 0.000 2.568 248 S HA 0.740 5.210 4.470 0.000 0.000 0.293 248 S C -0.849 173.300 174.600 -0.751 0.000 1.089 248 S CA -0.788 57.329 58.200 -0.139 0.000 0.945 248 S CB 2.101 65.214 63.200 -0.146 0.000 1.077 248 S HN 0.055 nan 8.310 nan 0.000 0.485 249 N N 0.942 119.077 118.700 -0.942 0.000 2.639 249 N HA 0.251 4.991 4.740 0.000 0.000 0.265 249 N C -0.183 174.793 175.510 -0.889 0.000 1.689 249 N CA -0.227 52.055 53.050 -1.279 0.000 0.813 249 N CB 0.003 37.817 38.487 -1.123 0.000 1.353 249 N HN 0.458 nan 8.380 nan 0.000 0.510 250 L N 0.131 120.687 121.223 -1.111 0.000 2.362 250 L HA 0.138 4.478 4.340 0.000 0.000 0.219 250 L C 0.921 177.626 176.870 -0.274 0.000 1.134 250 L CA 1.090 55.682 54.840 -0.414 0.000 0.807 250 L CB -0.496 41.513 42.059 -0.083 0.000 0.927 250 L HN 0.368 nan 8.230 nan 0.000 0.447 251 N N -0.519 118.012 118.700 -0.281 0.000 2.251 251 N HA 0.118 4.858 4.740 0.000 0.000 0.217 251 N C 1.032 176.559 175.510 0.028 0.000 1.124 251 N CA 0.380 53.410 53.050 -0.033 0.000 0.843 251 N CB 0.238 38.874 38.487 0.249 0.000 1.024 251 N HN 0.211 nan 8.380 nan 0.000 0.501 252 G N 0.365 109.106 108.800 -0.099 0.000 2.527 252 G HA2 0.074 4.034 3.960 0.000 0.000 0.279 252 G HA3 0.074 4.034 3.960 0.000 0.000 0.279 252 G C 0.296 175.214 174.900 0.029 0.000 1.374 252 G CA -0.443 44.640 45.100 -0.028 0.000 1.053 252 G HN 0.124 nan 8.290 nan 0.000 0.539 253 R N -1.349 119.149 120.500 -0.004 0.000 2.490 253 R HA 0.115 4.455 4.340 0.000 0.000 0.278 253 R C -1.022 175.303 176.300 0.041 0.000 1.069 253 R CA -0.504 55.617 56.100 0.035 0.000 1.080 253 R CB 1.044 31.325 30.300 -0.031 0.000 1.030 253 R HN 0.507 nan 8.270 nan 0.000 0.491 254 Y N 3.008 123.311 120.300 0.005 0.000 2.594 254 Y HA 0.058 4.608 4.550 0.000 0.000 0.344 254 Y C 0.787 176.689 175.900 0.003 0.000 1.185 254 Y CA 0.187 58.301 58.100 0.025 0.000 1.565 254 Y CB -0.130 38.371 38.460 0.069 0.000 1.415 254 Y HN 0.488 nan 8.280 nan 0.000 0.488 255 L N 4.446 125.590 121.223 -0.132 0.000 2.607 255 L HA 0.189 4.529 4.340 0.000 0.000 0.228 255 L C 0.261 177.032 176.870 -0.164 0.000 1.123 255 L CA -0.019 54.742 54.840 -0.131 0.000 0.890 255 L CB -0.182 41.714 42.059 -0.271 0.000 1.103 255 L HN 0.535 nan 8.230 nan 0.000 0.468 256 R N 0.461 120.800 120.500 -0.268 0.000 2.855 256 R HA -0.131 4.209 4.340 0.000 0.000 0.288 256 R C 0.647 176.506 176.300 -0.735 0.000 0.942 256 R CA 0.195 56.045 56.100 -0.417 0.000 0.705 256 R CB -2.523 27.594 30.300 -0.306 0.000 1.791 256 R HN 0.504 nan 8.270 nan 0.000 0.478 257 G N 0.491 108.845 108.800 -0.743 0.000 2.525 257 G HA2 -0.389 3.571 3.960 0.000 0.000 0.248 257 G HA3 -0.389 3.571 3.960 0.000 0.000 0.248 257 G C 0.136 174.393 174.900 -1.071 0.000 1.238 257 G CA 0.262 44.506 45.100 -1.428 0.000 0.926 257 G HN 1.394 nan 8.290 nan 0.000 0.574 258 T N -0.492 113.603 114.554 -0.765 0.000 2.902 258 T HA 0.492 4.842 4.350 0.000 0.000 0.301 258 T C 0.211 174.773 174.700 -0.229 0.000 1.012 258 T CA 1.124 63.016 62.100 -0.347 0.000 1.151 258 T CB 0.376 69.167 68.868 -0.129 0.000 0.946 258 T HN 1.891 nan 8.240 nan 0.000 0.542 259 H N 0.630 119.629 119.070 -0.119 0.000 2.717 259 H HA 0.670 5.226 4.556 0.000 0.000 0.366 259 H C 1.105 176.427 175.328 -0.009 0.000 1.132 259 H CA -0.832 55.170 56.048 -0.077 0.000 1.180 259 H CB 1.244 30.959 29.762 -0.078 0.000 1.678 259 H HN 0.556 nan 8.280 nan 0.000 0.537 260 G N 1.495 110.361 108.800 0.109 0.000 2.418 260 G HA2 -0.183 3.777 3.960 0.000 0.000 0.217 260 G HA3 -0.183 3.777 3.960 0.000 0.000 0.217 260 G C 0.526 175.523 174.900 0.161 0.000 1.158 260 G CA 0.610 45.762 45.100 0.088 0.000 0.771 260 G HN 0.838 nan 8.290 nan 0.000 0.545 261 S N -0.528 115.310 115.700 0.230 0.000 2.598 261 S HA 0.358 4.828 4.470 0.000 0.000 0.256 261 S C -0.432 174.401 174.600 0.389 0.000 1.350 261 S CA -0.567 57.778 58.200 0.241 0.000 0.984 261 S CB 0.759 64.038 63.200 0.133 0.000 0.930 261 S HN 0.248 nan 8.310 nan 0.000 0.577 262 F N 1.198 121.250 119.950 0.171 0.000 2.332 262 F HA 0.557 5.084 4.527 0.000 0.000 0.368 262 F C 0.744 176.723 175.800 0.298 0.000 1.110 262 F CA -0.599 57.514 58.000 0.188 0.000 1.087 262 F CB -0.042 39.014 39.000 0.093 0.000 1.235 262 F HN 1.099 nan 8.300 nan 0.000 0.470 263 A N 4.347 127.059 122.820 -0.179 0.000 2.832 263 A HA -0.326 3.994 4.320 0.000 0.000 0.280 263 A C 0.715 178.406 177.584 0.178 0.000 1.464 263 A CA 1.345 53.270 52.037 -0.188 0.000 0.804 263 A CB -2.601 15.629 19.000 -1.284 0.000 1.020 263 A HN 0.955 nan 8.150 nan 0.000 0.563 264 N N -0.273 118.512 118.700 0.142 0.000 2.204 264 N HA 0.343 5.083 4.740 0.000 0.000 0.219 264 N C 0.571 176.006 175.510 -0.124 0.000 1.151 264 N CA 0.787 53.885 53.050 0.080 0.000 0.867 264 N CB -0.127 38.380 38.487 0.033 0.000 1.043 264 N HN 0.801 nan 8.380 nan 0.000 0.516 265 G N 0.302 108.975 108.800 -0.213 0.000 2.642 265 G HA2 0.541 4.501 3.960 0.000 0.000 0.291 265 G HA3 0.541 4.501 3.960 0.000 0.000 0.291 265 G C -0.251 174.600 174.900 -0.081 0.000 1.345 265 G CA -0.922 44.024 45.100 -0.256 0.000 1.043 265 G HN 0.189 nan 8.290 nan 0.000 0.528 266 I N 2.245 122.783 120.570 -0.054 0.000 2.453 266 I HA 0.060 4.230 4.170 0.000 0.000 0.300 266 I C -0.392 175.798 176.117 0.120 0.000 1.159 266 I CA -0.074 61.219 61.300 -0.011 0.000 1.379 266 I CB -0.612 37.395 38.000 0.012 0.000 1.460 266 I HN 0.152 nan 8.210 nan 0.000 0.601 267 N N 6.395 125.140 118.700 0.075 0.000 2.314 267 N HA 0.344 5.084 4.740 0.000 0.000 0.304 267 N C -1.338 174.323 175.510 0.252 0.000 1.073 267 N CA -0.483 52.670 53.050 0.172 0.000 0.822 267 N CB 2.725 41.324 38.487 0.187 0.000 1.280 267 N HN 0.574 nan 8.380 nan 0.000 0.489 268 W N 3.736 125.094 121.300 0.096 0.000 2.453 268 W HA 0.190 4.850 4.660 0.000 0.000 0.310 268 W C 0.978 177.452 176.519 -0.075 0.000 1.000 268 W CA -0.609 56.774 57.345 0.064 0.000 1.367 268 W CB 1.157 30.726 29.460 0.181 0.000 1.269 268 W HN 0.696 nan 8.180 nan 0.000 0.418 269 K N 1.827 122.019 120.400 -0.346 0.000 2.001 269 K HA -0.240 4.080 4.320 0.000 0.000 0.214 269 K C 1.841 178.273 176.600 -0.281 0.000 1.050 269 K CA 2.662 58.633 56.287 -0.527 0.000 0.934 269 K CB -0.284 31.813 32.500 -0.672 0.000 0.718 269 K HN 0.389 nan 8.250 nan 0.000 0.443 270 S N -0.998 114.560 115.700 -0.238 0.000 2.555 270 S HA 0.013 4.483 4.470 0.000 0.000 0.230 270 S C 1.641 176.301 174.600 0.101 0.000 0.978 270 S CA 0.595 58.743 58.200 -0.086 0.000 0.934 270 S CB 0.129 63.264 63.200 -0.108 0.000 0.766 270 S HN 0.491 nan 8.310 nan 0.000 0.533 271 G N 1.342 110.318 108.800 0.292 0.000 2.664 271 G HA2 0.226 4.186 3.960 0.000 0.000 0.216 271 G HA3 0.226 4.186 3.960 0.000 0.000 0.216 271 G C 1.145 176.109 174.900 0.106 0.000 1.243 271 G CA 0.098 45.391 45.100 0.322 0.000 0.859 271 G HN 0.460 nan 8.290 nan 0.000 0.574 272 K N -0.558 119.866 120.400 0.039 0.000 2.520 272 K HA 0.429 4.749 4.320 0.000 0.000 0.206 272 K C 0.319 176.820 176.600 -0.165 0.000 1.122 272 K CA 0.613 56.775 56.287 -0.208 0.000 1.045 272 K CB 0.970 33.102 32.500 -0.613 0.000 0.932 272 K HN 0.757 nan 8.250 nan 0.000 0.571 273 G N 0.063 108.781 108.800 -0.137 0.000 2.746 273 G HA2 -0.275 3.685 3.960 0.000 0.000 0.685 273 G HA3 -0.275 3.685 3.960 0.000 0.000 0.685 273 G C -0.144 174.674 174.900 -0.138 0.000 1.350 273 G CA -0.382 44.610 45.100 -0.181 0.000 0.837 273 G HN 0.085 nan 8.290 nan 0.000 0.564 274 Y N 0.464 120.762 120.300 -0.004 0.000 2.578 274 Y HA 0.145 4.695 4.550 0.000 0.000 0.297 274 Y C 2.090 177.966 175.900 -0.040 0.000 1.176 274 Y CA 0.861 58.951 58.100 -0.018 0.000 1.315 274 Y CB 0.282 38.702 38.460 -0.068 0.000 1.031 274 Y HN 0.420 nan 8.280 nan 0.000 0.524 275 N N -0.764 117.909 118.700 -0.044 0.000 2.480 275 N HA 0.048 4.788 4.740 0.000 0.000 0.281 275 N C -1.394 173.757 175.510 -0.598 0.000 1.381 275 N CA 0.067 52.834 53.050 -0.472 0.000 0.903 275 N CB 0.395 38.775 38.487 -0.179 0.000 1.274 275 N HN 0.176 nan 8.380 nan 0.000 0.505 276 Y N 0.186 120.190 120.300 -0.492 0.000 2.362 276 Y HA 0.278 4.829 4.550 0.000 0.000 0.326 276 Y C -0.972 174.887 175.900 -0.067 0.000 1.083 276 Y CA -0.725 57.218 58.100 -0.263 0.000 1.073 276 Y CB 1.540 39.838 38.460 -0.269 0.000 1.211 276 Y HN -0.197 nan 8.280 nan 0.000 0.433 277 S N 5.974 121.639 115.700 -0.058 0.000 2.410 277 S HA 0.404 4.874 4.470 0.000 0.000 0.304 277 S C -0.836 173.760 174.600 -0.007 0.000 1.095 277 S CA -0.336 57.853 58.200 -0.019 0.000 1.089 277 S CB -0.106 63.026 63.200 -0.113 0.000 0.968 277 S HN 0.531 nan 8.310 nan 0.000 0.480 278 Y N 2.840 123.235 120.300 0.158 0.000 2.607 278 Y HA 0.011 4.561 4.550 0.000 0.000 0.348 278 Y C 1.701 177.501 175.900 -0.167 0.000 1.261 278 Y CA 0.477 58.647 58.100 0.115 0.000 1.480 278 Y CB 0.495 38.961 38.460 0.010 0.000 1.358 278 Y HN 0.657 nan 8.280 nan 0.000 0.630 279 K N 0.180 120.427 120.400 -0.254 0.000 2.137 279 K HA 0.141 4.461 4.320 0.000 0.000 0.202 279 K C -0.678 175.879 176.600 -0.072 0.000 1.052 279 K CA 0.796 56.722 56.287 -0.602 0.000 0.961 279 K CB 0.248 32.041 32.500 -1.178 0.000 0.741 279 K HN 0.394 nan 8.250 nan 0.000 0.452 280 V N 0.867 120.746 119.914 -0.057 0.000 2.588 280 V HA 0.328 4.448 4.120 0.000 0.000 0.304 280 V C -1.080 174.955 176.094 -0.100 0.000 1.042 280 V CA -0.935 61.345 62.300 -0.033 0.000 0.877 280 V CB 1.564 33.353 31.823 -0.057 0.000 0.996 280 V HN 0.222 nan 8.190 nan 0.000 0.425 281 S N 3.896 119.533 115.700 -0.106 0.000 2.547 281 S HA 0.731 5.201 4.470 0.000 0.000 0.281 281 S C -1.183 173.298 174.600 -0.199 0.000 1.118 281 S CA -0.525 57.561 58.200 -0.189 0.000 0.947 281 S CB 1.887 64.994 63.200 -0.156 0.000 1.053 281 S HN 0.803 nan 8.310 nan 0.000 0.482 282 E N 3.141 123.198 120.200 -0.240 0.000 2.278 282 E HA 0.403 4.753 4.350 0.000 0.000 0.272 282 E C -1.285 175.124 176.600 -0.319 0.000 0.890 282 E CA -0.398 55.841 56.400 -0.269 0.000 0.770 282 E CB 2.101 31.666 29.700 -0.224 0.000 1.212 282 E HN 0.685 nan 8.360 nan 0.000 0.415 283 M N 3.757 123.092 119.600 -0.441 0.000 2.181 283 M HA 0.425 4.905 4.480 0.000 0.000 0.323 283 M C -0.743 175.172 176.300 -0.641 0.000 1.004 283 M CA -0.673 54.286 55.300 -0.568 0.000 0.941 283 M CB 1.536 33.689 32.600 -0.745 0.000 1.579 283 M HN 0.257 nan 8.290 nan 0.000 0.427 284 K N 1.847 122.122 120.400 -0.208 0.000 2.502 284 K HA 0.840 5.160 4.320 0.000 0.000 0.257 284 K C -1.153 175.705 176.600 0.430 0.000 0.938 284 K CA -1.011 55.352 56.287 0.127 0.000 0.819 284 K CB 2.429 34.947 32.500 0.030 0.000 1.333 284 K HN 0.540 nan 8.250 nan 0.000 0.434 285 V N -1.323 118.901 119.914 0.517 0.000 2.815 285 V HA 0.765 4.885 4.120 0.000 0.000 0.314 285 V C -0.760 175.524 176.094 0.316 0.000 1.064 285 V CA -0.940 61.635 62.300 0.458 0.000 0.952 285 V CB 1.749 33.756 31.823 0.307 0.000 1.020 285 V HN 0.996 nan 8.190 nan 0.000 0.439 286 R N 3.030 123.579 120.500 0.082 0.000 2.535 286 R HA 0.553 4.893 4.340 0.000 0.000 0.274 286 R C -2.945 173.254 176.300 -0.168 0.000 1.090 286 R CA -1.505 54.464 56.100 -0.218 0.000 0.930 286 R CB 2.570 32.382 30.300 -0.814 0.000 1.223 286 R HN 0.655 nan 8.270 nan 0.000 0.441 287 P HA 0.000 nan 4.420 nan 0.000 0.216 287 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 287 P CB 0.000 31.641 31.700 -0.098 0.000 0.726