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 1ivb_1_A DATA FIRST_RESID 77 DATA SEQUENCE EPEWTYPRLS cQGSTFQKAL LISPHRFGEI KGNSAPLIIR EPFVAcGPKE DATA SEQUENCE cRHFALTHYA AQPGGYYNGT RKDRNKLRHL VSVKLGKIPT VENSIFHMAA DATA SEQUENCE WSGSAcHDGR EWTYIGVDGP DNDALVKIKY GEAYTDTYHS YAHNILRTQE DATA SEQUENCE SAcNcIGGDc YLMITDGSAS GISKCRFLKI REGRIIKEIL PTGRVEHTEE DATA SEQUENCE cTcGFASNKT IEcAcRDNSY TAKRPFVKLN VETDTAEIRL McTKTYLDTP DATA SEQUENCE RPDDGSIAGP cESNGDKWLG GIKGGFVHQR MASKIGRWYS RTMSKTNRMG DATA SEQUENCE MELYVRYDGD PWTDSDALTL SGVMVSIEEP GWYSFGFEIK DKKcDVPcIG DATA SEQUENCE IEMVHDGGKD TWHSAATAIY cLMGSGQLLW DTVTGVDMAL 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 77 E HA 0.000 nan 4.350 nan 0.000 0.291 77 E C 0.000 176.559 176.600 -0.068 0.000 1.382 77 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 77 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 78 P HA 0.101 nan 4.420 nan 0.000 0.270 78 P C -0.906 176.310 177.300 -0.140 0.000 1.223 78 P CA -0.133 62.928 63.100 -0.065 0.000 0.785 78 P CB 0.704 32.390 31.700 -0.023 0.000 0.923 79 E N -2.331 117.820 120.200 -0.082 0.000 2.263 79 E HA 0.209 nan 4.350 nan 0.000 0.264 79 E C -1.243 175.401 176.600 0.073 0.000 0.923 79 E CA -1.385 54.957 56.400 -0.097 0.000 0.802 79 E CB 1.547 31.242 29.700 -0.008 0.000 1.228 79 E HN 0.067 8.416 8.360 -0.018 0.000 0.417 80 W N -0.235 121.120 121.300 0.092 0.000 2.181 80 W HA -0.016 nan 4.660 nan 0.000 0.335 80 W C 0.142 176.676 176.519 0.025 0.000 1.310 80 W CA -0.163 57.194 57.345 0.020 0.000 1.226 80 W CB 0.962 30.398 29.460 -0.041 0.000 1.155 80 W HN -0.077 8.125 8.180 0.037 0.000 0.565 81 T N 3.307 117.923 114.554 0.103 0.000 2.909 81 T HA 0.284 nan 4.350 nan 0.000 0.289 81 T C -1.644 172.848 174.700 -0.347 0.000 1.005 81 T CA 0.396 62.504 62.100 0.013 0.000 1.084 81 T CB 1.187 70.062 68.868 0.013 0.000 0.975 81 T HN 0.303 8.613 8.240 0.117 0.000 0.509 82 Y N -0.355 119.912 120.300 -0.054 0.000 2.597 82 Y HA 0.343 nan 4.550 nan 0.000 0.340 82 Y C -2.548 173.240 175.900 -0.188 0.000 1.097 82 Y CA -3.689 54.297 58.100 -0.189 0.000 1.037 82 Y CB 1.970 40.344 38.460 -0.144 0.000 1.305 82 Y HN -0.069 8.329 8.280 0.196 0.000 0.463 83 P HA 0.323 nan 4.420 nan 0.000 0.281 83 P C -1.709 175.580 177.300 -0.019 0.000 1.249 83 P CA -0.798 62.256 63.100 -0.077 0.000 0.810 83 P CB 0.877 32.508 31.700 -0.115 0.000 1.008 84 R N -0.832 119.674 120.500 0.011 0.000 3.112 84 R HA 0.356 nan 4.340 nan 0.000 0.227 84 R C -1.020 175.290 176.300 0.017 0.000 1.519 84 R CA -2.298 53.808 56.100 0.010 0.000 1.051 84 R CB 2.374 32.683 30.300 0.015 0.000 1.652 84 R HN 0.177 8.783 8.270 0.023 -0.322 0.517 85 L N -0.012 121.221 121.223 0.016 0.000 2.397 85 L HA 0.187 nan 4.340 nan 0.000 0.271 85 L C 0.575 177.463 176.870 0.030 0.000 1.148 85 L CA -0.272 54.584 54.840 0.028 0.000 0.825 85 L CB 0.505 42.578 42.059 0.024 0.000 1.117 85 L HN 0.204 8.441 8.230 0.010 0.000 0.456 86 S N 2.397 118.124 115.700 0.045 0.000 2.576 86 S HA -0.114 nan 4.470 nan 0.000 0.272 86 S C -0.039 174.573 174.600 0.020 0.000 1.352 86 S CA 1.055 59.276 58.200 0.034 0.000 1.021 86 S CB 0.501 63.734 63.200 0.056 0.000 0.887 86 S HN -0.141 8.205 8.310 0.061 0.000 0.542 87 c N 2.343 120.940 118.600 -0.005 0.000 2.758 87 c HA -0.118 nan 4.570 nan 0.000 0.371 87 c C -0.623 173.469 174.090 0.003 0.000 1.342 87 c CA 0.730 57.053 56.329 -0.010 0.000 2.257 87 c CB 0.149 42.638 42.510 -0.034 0.000 2.621 87 c HN 0.145 8.248 8.230 -0.020 0.115 0.730 88 Q N 2.230 122.032 119.800 0.004 0.000 2.279 88 Q HA 0.044 nan 4.340 nan 0.000 0.256 88 Q C -0.324 175.686 176.000 0.017 0.000 0.937 88 Q CA 0.237 56.051 55.803 0.018 0.000 0.933 88 Q CB 0.946 29.692 28.738 0.013 0.000 1.189 88 Q HN 0.387 8.656 8.270 -0.003 0.000 0.417 89 G N 0.983 109.812 108.800 0.047 0.000 2.550 89 G HA2 0.358 nan 3.960 nan 0.000 0.293 89 G HA3 0.358 nan 3.960 nan 0.000 0.293 89 G C -1.971 173.009 174.900 0.134 0.000 1.402 89 G CA 0.656 45.792 45.100 0.059 0.000 0.784 89 G HN -0.266 8.066 8.290 0.070 0.000 0.482 90 S N -2.580 113.227 115.700 0.178 0.000 2.653 90 S HA 0.321 nan 4.470 nan 0.000 0.259 90 S C -0.785 174.068 174.600 0.422 0.000 1.076 90 S CA 0.282 58.640 58.200 0.263 0.000 1.051 90 S CB 2.743 66.039 63.200 0.159 0.000 0.994 90 S HN 0.684 9.014 8.310 0.150 0.069 0.552 91 T N 0.135 114.895 114.554 0.345 0.000 2.816 91 T HA 0.345 nan 4.350 nan 0.000 0.299 91 T C -2.210 172.687 174.700 0.327 0.000 1.230 91 T CA -0.867 61.475 62.100 0.404 0.000 1.007 91 T CB 2.011 71.057 68.868 0.296 0.000 1.289 91 T HN -0.779 7.600 8.240 0.232 0.000 0.508 92 F N -0.075 119.817 119.950 -0.096 0.000 2.432 92 F HA 0.773 nan 4.527 nan 0.000 0.329 92 F C -0.557 175.277 175.800 0.057 0.000 1.076 92 F CA -2.551 55.372 58.000 -0.128 0.000 1.018 92 F CB 1.795 40.680 39.000 -0.191 0.000 1.201 92 F HN 0.323 8.835 8.300 0.353 0.000 0.489 93 Q N -0.834 119.104 119.800 0.230 0.000 2.528 93 Q HA 0.368 nan 4.340 nan 0.000 0.289 93 Q C -1.770 174.285 176.000 0.091 0.000 1.091 93 Q CA -2.334 53.588 55.803 0.199 0.000 0.797 93 Q CB 4.257 33.040 28.738 0.075 0.000 1.466 93 Q HN 0.647 8.875 8.270 0.093 0.099 0.436 94 K N 0.321 120.675 120.400 -0.076 0.000 2.378 94 K HA -0.150 nan 4.320 nan 0.000 0.288 94 K C -1.109 175.307 176.600 -0.306 0.000 1.057 94 K CA 0.076 56.007 56.287 -0.593 0.000 0.971 94 K CB 0.302 32.612 32.500 -0.315 0.000 0.975 94 K HN 0.048 8.351 8.250 0.088 0.000 0.475 95 A N 7.884 130.501 122.820 -0.340 0.000 1.896 95 A HA 0.114 nan 4.320 nan 0.000 0.213 95 A C -1.196 176.326 177.584 -0.104 0.000 1.306 95 A CA 0.913 52.855 52.037 -0.159 0.000 0.626 95 A CB 0.952 19.885 19.000 -0.112 0.000 0.994 95 A HN 0.606 8.342 8.150 -0.526 0.098 0.475 96 L N -2.621 118.545 121.223 -0.095 0.000 2.469 96 L HA 0.339 nan 4.340 nan 0.000 0.256 96 L C -2.579 174.277 176.870 -0.023 0.000 1.006 96 L CA 0.259 55.075 54.840 -0.041 0.000 0.832 96 L CB 4.034 46.084 42.059 -0.015 0.000 1.421 96 L HN -0.736 7.420 8.230 -0.123 0.000 0.410 97 L N 1.706 122.928 121.223 -0.001 0.000 2.438 97 L HA 0.602 nan 4.340 nan 0.000 0.270 97 L C -1.554 175.341 176.870 0.041 0.000 0.972 97 L CA -0.413 54.442 54.840 0.026 0.000 0.831 97 L CB 2.386 44.461 42.059 0.026 0.000 1.273 97 L HN 0.087 8.318 8.230 0.002 0.000 0.405 98 I N 7.617 128.220 120.570 0.055 0.000 2.405 98 I HA 0.257 nan 4.170 nan 0.000 0.280 98 I C -1.557 174.633 176.117 0.122 0.000 1.027 98 I CA -1.334 60.014 61.300 0.082 0.000 1.161 98 I CB -0.791 37.247 38.000 0.063 0.000 1.300 98 I HN 0.176 8.424 8.210 0.063 0.000 0.463 99 S N 6.905 122.674 115.700 0.114 0.000 2.532 99 S HA 0.430 nan 4.470 nan 0.000 0.256 99 S C -1.006 173.635 174.600 0.067 0.000 1.298 99 S CA -4.573 53.691 58.200 0.107 0.000 1.166 99 S CB 0.694 63.934 63.200 0.067 0.000 1.022 99 S HN 0.410 8.794 8.310 0.124 0.000 0.480 100 P HA -0.099 nan 4.420 nan 0.000 0.217 100 P C 0.754 177.924 177.300 -0.217 0.000 1.151 100 P CA 1.725 64.759 63.100 -0.110 0.000 0.828 100 P CB 0.243 31.716 31.700 -0.378 0.000 0.788 101 H N -5.101 113.981 119.070 0.020 0.000 2.563 101 H HA -0.064 nan 4.556 nan 0.000 0.272 101 H C 1.721 177.018 175.328 -0.051 0.000 1.005 101 H CA 2.195 58.214 56.048 -0.048 0.000 1.171 101 H CB -1.126 28.614 29.762 -0.037 0.000 1.351 101 H HN 0.306 8.389 8.280 -0.289 0.024 0.602 102 R N -0.692 119.725 120.500 -0.139 0.000 2.280 102 R HA -0.158 nan 4.340 nan 0.000 0.207 102 R C 0.927 176.883 176.300 -0.573 0.000 1.043 102 R CA 1.461 57.307 56.100 -0.423 0.000 1.006 102 R CB -0.084 29.765 30.300 -0.752 0.000 0.885 102 R HN -0.660 7.455 8.270 -0.146 0.067 0.467 103 F N -3.342 116.594 119.950 -0.023 0.000 2.850 103 F HA 0.234 nan 4.527 nan 0.000 0.329 103 F C -0.712 175.050 175.800 -0.063 0.000 1.182 103 F CA -0.979 56.995 58.000 -0.044 0.000 1.270 103 F CB 0.086 39.047 39.000 -0.065 0.000 0.979 103 F HN -0.337 7.733 8.300 -0.068 0.189 0.506 104 G N -3.018 105.813 108.800 0.052 0.000 3.519 104 G HA2 0.087 nan 3.960 nan 0.000 0.269 104 G HA3 0.087 nan 3.960 nan 0.000 0.269 104 G C -0.836 174.055 174.900 -0.015 0.000 1.028 104 G CA -0.419 44.674 45.100 -0.011 0.000 0.809 104 G HN -0.704 7.463 8.290 0.021 0.136 0.521 105 E N 1.122 121.338 120.200 0.027 0.000 2.437 105 E HA -0.164 nan 4.350 nan 0.000 0.263 105 E C 0.993 177.613 176.600 0.034 0.000 1.030 105 E CA -0.084 56.339 56.400 0.039 0.000 0.934 105 E CB 0.430 30.157 29.700 0.044 0.000 0.943 105 E HN -0.639 7.746 8.360 0.041 0.000 0.444 106 I N 0.166 120.762 120.570 0.043 0.000 2.567 106 I HA -0.267 nan 4.170 nan 0.000 0.257 106 I C -0.251 175.882 176.117 0.026 0.000 1.184 106 I CA 2.632 63.952 61.300 0.035 0.000 1.451 106 I CB -1.331 36.695 38.000 0.042 0.000 1.089 106 I HN 0.147 8.392 8.210 0.057 0.000 0.441 107 K N -1.518 118.900 120.400 0.031 0.000 2.404 107 K HA 0.118 nan 4.320 nan 0.000 0.194 107 K C 0.136 176.754 176.600 0.030 0.000 1.023 107 K CA -0.217 56.086 56.287 0.027 0.000 1.094 107 K CB 0.148 32.665 32.500 0.028 0.000 0.841 107 K HN -0.096 8.124 8.250 0.037 0.052 0.523 108 G N 1.258 110.079 108.800 0.036 0.000 2.522 108 G HA2 -0.029 nan 3.960 nan 0.000 0.304 108 G HA3 -0.029 nan 3.960 nan 0.000 0.304 108 G C -1.146 173.771 174.900 0.028 0.000 1.210 108 G CA -0.669 44.459 45.100 0.045 0.000 0.960 108 G HN -0.353 7.751 8.290 0.034 0.206 0.497 109 N N -1.321 117.394 118.700 0.024 0.000 2.338 109 N HA 0.211 nan 4.740 nan 0.000 0.251 109 N C -1.130 174.375 175.510 -0.009 0.000 1.199 109 N CA 0.104 53.156 53.050 0.004 0.000 0.879 109 N CB 0.974 39.459 38.487 -0.004 0.000 1.159 109 N HN 0.142 8.544 8.380 0.036 0.000 0.514 110 S N 1.594 117.296 115.700 0.003 0.000 2.704 110 S HA 0.237 nan 4.470 nan 0.000 0.305 110 S C -1.801 172.789 174.600 -0.017 0.000 1.107 110 S CA -1.125 57.065 58.200 -0.017 0.000 0.993 110 S CB 1.869 65.063 63.200 -0.011 0.000 1.110 110 S HN -0.417 7.838 8.310 0.023 0.068 0.534 111 A N 1.762 124.559 122.820 -0.038 0.000 3.127 111 A HA 0.382 nan 4.320 nan 0.000 0.319 111 A C -3.128 174.419 177.584 -0.061 0.000 1.104 111 A CA -2.020 49.995 52.037 -0.036 0.000 0.802 111 A CB 0.324 19.312 19.000 -0.021 0.000 1.193 111 A HN 0.259 8.375 8.150 -0.057 0.000 0.479 112 P HA 0.413 nan 4.420 nan 0.000 0.285 112 P C -1.357 175.885 177.300 -0.097 0.000 1.259 112 P CA -0.724 62.274 63.100 -0.170 0.000 0.794 112 P CB 0.636 32.112 31.700 -0.373 0.000 0.940 113 L N 1.873 123.042 121.223 -0.091 0.000 2.417 113 L HA 0.185 nan 4.340 nan 0.000 0.268 113 L C 0.309 177.213 176.870 0.057 0.000 1.158 113 L CA -0.453 54.374 54.840 -0.022 0.000 0.819 113 L CB 0.410 42.411 42.059 -0.096 0.000 1.112 113 L HN -0.184 7.963 8.230 -0.138 0.000 0.458 114 I N 2.502 123.147 120.570 0.125 0.000 2.436 114 I HA -0.019 nan 4.170 nan 0.000 0.289 114 I C -1.068 175.139 176.117 0.150 0.000 1.083 114 I CA -0.358 61.047 61.300 0.173 0.000 1.372 114 I CB -2.322 35.821 38.000 0.238 0.000 1.408 114 I HN 0.687 8.862 8.210 0.135 0.116 0.516 115 I N 4.542 125.170 120.570 0.096 0.000 3.279 115 I HA 0.941 nan 4.170 nan 0.000 0.315 115 I C -1.951 174.167 176.117 0.001 0.000 1.225 115 I CA -2.383 58.931 61.300 0.024 0.000 0.947 115 I CB 4.484 42.436 38.000 -0.079 0.000 1.293 115 I HN -0.044 8.225 8.210 0.099 0.000 0.468 116 R N -0.060 120.427 120.500 -0.021 0.000 2.756 116 R HA 0.289 nan 4.340 nan 0.000 0.273 116 R C -1.536 174.756 176.300 -0.013 0.000 1.030 116 R CA -0.338 55.735 56.100 -0.045 0.000 0.887 116 R CB 3.920 34.190 30.300 -0.050 0.000 1.274 116 R HN 0.046 8.300 8.270 -0.026 0.000 0.461 117 E N -3.663 116.531 120.200 -0.011 0.000 2.320 117 E HA -0.304 nan 4.350 nan 0.000 0.234 117 E C -2.467 174.227 176.600 0.157 0.000 1.183 117 E CA 0.582 57.034 56.400 0.086 0.000 0.713 117 E CB -2.557 27.205 29.700 0.103 0.000 1.226 117 E HN 0.008 8.614 8.360 -0.074 -0.290 0.382 118 P HA 0.180 nan 4.420 nan 0.000 0.277 118 P C -1.925 175.336 177.300 -0.066 0.000 1.240 118 P CA -0.319 62.801 63.100 0.033 0.000 0.798 118 P CB 0.805 32.578 31.700 0.123 0.000 0.979 119 F N -4.644 115.098 119.950 -0.347 0.000 2.741 119 F HA 0.346 nan 4.527 nan 0.000 0.311 119 F C -2.749 172.907 175.800 -0.240 0.000 1.149 119 F CA -1.303 56.201 58.000 -0.826 0.000 0.930 119 F CB 1.727 40.343 39.000 -0.640 0.000 1.312 119 F HN 0.119 8.241 8.300 -0.297 0.000 0.450 120 V N -0.207 119.675 119.914 -0.054 0.000 2.656 120 V HA 0.678 nan 4.120 nan 0.000 0.307 120 V C -1.486 174.722 176.094 0.191 0.000 1.051 120 V CA -1.541 60.685 62.300 -0.125 0.000 0.893 120 V CB 2.323 33.686 31.823 -0.767 0.000 0.999 120 V HN 0.280 8.465 8.190 -0.008 0.000 0.426 121 A N 5.626 128.645 122.820 0.331 0.000 2.343 121 A HA 0.578 nan 4.320 nan 0.000 0.308 121 A C -1.780 176.144 177.584 0.567 0.000 1.092 121 A CA -1.843 50.541 52.037 0.578 0.000 0.751 121 A CB 2.959 22.494 19.000 0.892 0.000 1.203 121 A HN 0.288 8.569 8.150 0.218 0.000 0.452 122 c N 3.865 122.712 118.600 0.413 0.000 2.255 122 c HA 0.736 nan 4.570 nan 0.000 0.326 122 c C 0.973 175.144 174.090 0.136 0.000 1.258 122 c CA -1.170 55.342 56.329 0.304 0.000 1.676 122 c CB -0.440 42.238 42.510 0.280 0.000 2.314 122 c HN 0.729 9.200 8.230 0.403 0.000 0.509 123 G N 5.250 114.042 108.800 -0.013 0.000 2.535 123 G HA2 0.410 nan 3.960 nan 0.000 0.282 123 G HA3 0.410 nan 3.960 nan 0.000 0.282 123 G C -1.888 172.885 174.900 -0.211 0.000 1.350 123 G CA -1.235 43.629 45.100 -0.394 0.000 1.039 123 G HN 0.695 9.037 8.290 0.206 0.072 0.509 124 P HA -0.194 nan 4.420 nan 0.000 0.210 124 P C 0.667 177.918 177.300 -0.082 0.000 1.185 124 P CA 2.163 65.184 63.100 -0.132 0.000 0.924 124 P CB 0.258 31.877 31.700 -0.136 0.000 0.786 125 K N -4.920 115.419 120.400 -0.102 0.000 2.444 125 K HA 0.035 nan 4.320 nan 0.000 0.193 125 K C -0.547 176.048 176.600 -0.009 0.000 1.024 125 K CA -0.361 55.900 56.287 -0.042 0.000 1.077 125 K CB 0.259 32.738 32.500 -0.035 0.000 0.833 125 K HN 0.065 8.213 8.250 -0.171 0.000 0.517 126 E N -2.718 117.483 120.200 0.002 0.000 2.401 126 E HA 0.068 nan 4.350 nan 0.000 0.280 126 E C -2.598 174.088 176.600 0.143 0.000 1.039 126 E CA -0.910 55.530 56.400 0.067 0.000 0.814 126 E CB 2.877 32.632 29.700 0.092 0.000 1.275 126 E HN -0.820 7.354 8.360 -0.045 0.160 0.448 127 c N -0.342 118.322 118.600 0.108 0.000 2.493 127 c HA 0.797 nan 4.570 nan 0.000 0.326 127 c C -0.928 173.144 174.090 -0.031 0.000 1.200 127 c CA -1.809 54.580 56.329 0.100 0.000 1.739 127 c CB 2.270 44.784 42.510 0.006 0.000 2.300 127 c HN 0.625 8.888 8.230 0.054 0.000 0.500 128 R N 0.154 120.562 120.500 -0.152 0.000 2.670 128 R HA 0.730 nan 4.340 nan 0.000 0.289 128 R C -1.960 173.972 176.300 -0.613 0.000 0.965 128 R CA -2.306 53.449 56.100 -0.575 0.000 0.899 128 R CB 2.379 31.906 30.300 -1.288 0.000 1.173 128 R HN 0.713 8.987 8.270 0.007 0.000 0.456 129 H N 3.671 122.315 119.070 -0.709 0.000 2.641 129 H HA 0.443 nan 4.556 nan 0.000 0.295 129 H C -1.339 173.566 175.328 -0.705 0.000 1.070 129 H CA -2.072 53.645 56.048 -0.552 0.000 1.257 129 H CB 1.560 31.119 29.762 -0.339 0.000 1.393 129 H HN 0.625 8.614 8.280 -0.484 0.000 0.464 130 F N 6.434 125.985 119.950 -0.665 0.000 2.450 130 F HA 0.559 nan 4.527 nan 0.000 0.328 130 F C -1.601 173.774 175.800 -0.709 0.000 1.068 130 F CA -1.261 56.248 58.000 -0.819 0.000 1.007 130 F CB 3.021 41.243 39.000 -1.297 0.000 1.251 130 F HN 0.740 8.634 8.300 -0.506 0.102 0.492 131 A N -2.414 120.251 122.820 -0.257 0.000 2.549 131 A HA 0.520 nan 4.320 nan 0.000 0.291 131 A C -2.572 174.956 177.584 -0.093 0.000 1.034 131 A CA 0.237 52.174 52.037 -0.168 0.000 0.655 131 A CB 2.880 21.727 19.000 -0.255 0.000 1.299 131 A HN 0.131 8.186 8.150 -0.159 0.000 0.427 132 L N -0.829 120.368 121.223 -0.043 0.000 2.262 132 L HA 0.662 nan 4.340 nan 0.000 0.288 132 L C -0.728 176.099 176.870 -0.073 0.000 1.035 132 L CA -1.536 53.286 54.840 -0.030 0.000 0.820 132 L CB -0.409 41.654 42.059 0.007 0.000 1.204 132 L HN -0.017 8.198 8.230 -0.025 0.000 0.424 133 T N 5.667 120.178 114.554 -0.072 0.000 2.913 133 T HA 0.278 nan 4.350 nan 0.000 0.287 133 T C 0.062 174.779 174.700 0.029 0.000 1.008 133 T CA -1.504 60.571 62.100 -0.040 0.000 1.067 133 T CB 1.625 70.415 68.868 -0.130 0.000 0.996 133 T HN 0.545 8.746 8.240 -0.065 0.000 0.513 134 H N 7.393 126.554 119.070 0.151 0.000 2.567 134 H HA 0.098 nan 4.556 nan 0.000 0.294 134 H C -0.721 174.771 175.328 0.273 0.000 1.050 134 H CA -0.293 55.883 56.048 0.212 0.000 1.168 134 H CB 0.065 29.942 29.762 0.192 0.000 1.422 134 H HN 0.417 8.844 8.280 0.246 0.000 0.562 135 Y N -4.897 115.537 120.300 0.224 0.000 3.305 135 Y HA -0.491 nan 4.550 nan 0.000 0.212 135 Y C -1.672 174.318 175.900 0.149 0.000 1.248 135 Y CA 0.292 58.502 58.100 0.184 0.000 1.359 135 Y CB -1.991 36.520 38.460 0.084 0.000 1.407 135 Y HN -0.098 8.204 8.280 0.240 0.123 0.572 136 A N -3.500 119.466 122.820 0.243 0.000 2.572 136 A HA 0.306 nan 4.320 nan 0.000 0.295 136 A C -2.933 174.773 177.584 0.205 0.000 1.072 136 A CA -1.064 51.136 52.037 0.272 0.000 0.691 136 A CB 4.121 23.338 19.000 0.361 0.000 1.291 136 A HN -0.690 7.582 8.150 0.202 -0.001 0.404 137 A N -0.182 122.760 122.820 0.203 0.000 2.430 137 A HA 0.870 nan 4.320 nan 0.000 0.300 137 A C -1.680 175.992 177.584 0.147 0.000 1.124 137 A CA -1.531 50.582 52.037 0.126 0.000 0.766 137 A CB 3.133 22.173 19.000 0.067 0.000 1.328 137 A HN 0.134 8.433 8.150 0.248 0.000 0.424 138 Q N -0.444 119.380 119.800 0.040 0.000 2.330 138 Q HA 0.429 nan 4.340 nan 0.000 0.269 138 Q C -2.799 173.173 176.000 -0.047 0.000 1.022 138 Q CA -3.737 52.041 55.803 -0.043 0.000 0.796 138 Q CB 3.122 31.593 28.738 -0.446 0.000 1.271 138 Q HN 0.356 8.530 8.270 0.007 0.100 0.450 139 P HA 0.421 nan 4.420 nan 0.000 0.274 139 P C -1.503 175.814 177.300 0.029 0.000 1.237 139 P CA -0.494 62.638 63.100 0.053 0.000 0.793 139 P CB 0.902 32.616 31.700 0.023 0.000 0.977 140 G N 0.119 108.874 108.800 -0.075 0.000 2.450 140 G HA2 0.052 nan 3.960 nan 0.000 0.273 140 G HA3 0.052 nan 3.960 nan 0.000 0.273 140 G C -2.062 172.496 174.900 -0.569 0.000 1.221 140 G CA 0.466 45.427 45.100 -0.232 0.000 0.900 140 G HN -0.393 7.848 8.290 -0.082 0.000 0.483 141 G N -1.445 106.983 108.800 -0.620 0.000 4.677 141 G HA2 0.188 nan 3.960 nan 0.000 0.225 141 G HA3 0.188 nan 3.960 nan 0.000 0.225 141 G C -1.662 172.814 174.900 -0.707 0.000 0.876 141 G CA 0.953 45.641 45.100 -0.687 0.000 0.652 141 G HN 0.039 8.025 8.290 -0.506 0.000 0.481 142 Y N -1.392 118.798 120.300 -0.183 0.000 2.810 142 Y HA 0.129 nan 4.550 nan 0.000 0.244 142 Y C -0.815 175.205 175.900 0.200 0.000 1.092 142 Y CA -2.591 55.528 58.100 0.031 0.000 1.130 142 Y CB 0.302 38.813 38.460 0.085 0.000 1.219 142 Y HN -0.319 7.726 8.280 -0.392 0.000 0.616 143 Y N -0.636 119.759 120.300 0.158 0.000 2.263 143 Y HA -0.181 nan 4.550 nan 0.000 0.292 143 Y C 0.306 176.253 175.900 0.078 0.000 1.130 143 Y CA 0.214 58.400 58.100 0.144 0.000 1.179 143 Y CB -0.016 38.542 38.460 0.164 0.000 0.998 143 Y HN -0.219 8.077 8.280 0.026 0.000 0.532 144 N N -0.529 118.310 118.700 0.233 0.000 2.416 144 N HA -0.197 nan 4.740 nan 0.000 0.265 144 N C 0.161 175.721 175.510 0.083 0.000 1.195 144 N CA 1.219 54.341 53.050 0.119 0.000 0.943 144 N CB -0.659 37.884 38.487 0.094 0.000 1.115 144 N HN -0.348 8.166 8.380 0.223 0.000 0.481 145 G N 5.071 113.876 108.800 0.008 0.000 2.480 145 G HA2 -0.256 nan 3.960 nan 0.000 0.193 145 G HA3 -0.256 nan 3.960 nan 0.000 0.193 145 G C 0.968 175.721 174.900 -0.245 0.000 1.004 145 G CA 0.236 45.315 45.100 -0.035 0.000 0.696 145 G HN 0.125 8.408 8.290 -0.011 0.000 0.478 146 T N -0.081 114.273 114.554 -0.334 0.000 2.833 146 T HA -0.279 nan 4.350 nan 0.000 0.269 146 T C 0.629 175.107 174.700 -0.370 0.000 1.054 146 T CA 2.760 64.435 62.100 -0.708 0.000 1.135 146 T CB -0.310 68.449 68.868 -0.181 0.000 0.869 146 T HN -0.300 7.805 8.240 -0.119 0.064 0.466 147 R N 0.353 120.724 120.500 -0.214 0.000 2.276 147 R HA -0.081 nan 4.340 nan 0.000 0.203 147 R C -0.139 176.127 176.300 -0.056 0.000 1.017 147 R CA 0.373 56.306 56.100 -0.278 0.000 1.010 147 R CB 0.111 30.142 30.300 -0.449 0.000 0.900 147 R HN 0.015 8.169 8.270 -0.195 0.000 0.469 148 K N -0.289 120.112 120.400 0.002 0.000 2.237 148 K HA 0.000 nan 4.320 nan 0.000 0.270 148 K C 0.107 176.846 176.600 0.231 0.000 1.015 148 K CA 0.016 56.355 56.287 0.086 0.000 0.949 148 K CB 1.141 33.678 32.500 0.062 0.000 0.976 148 K HN -0.681 7.358 8.250 -0.076 0.166 0.472 149 D N 2.501 122.985 120.400 0.139 0.000 2.162 149 D HA -0.145 nan 4.640 nan 0.000 0.205 149 D C 0.140 176.490 176.300 0.083 0.000 0.964 149 D CA 2.544 56.624 54.000 0.134 0.000 0.847 149 D CB 0.659 41.509 40.800 0.083 0.000 0.988 149 D HN 0.466 8.880 8.370 0.074 0.000 0.480 150 R N -1.921 118.543 120.500 -0.060 0.000 2.513 150 R HA 0.156 nan 4.340 nan 0.000 0.301 150 R C -2.101 174.114 176.300 -0.142 0.000 0.968 150 R CA -0.604 55.338 56.100 -0.263 0.000 0.872 150 R CB 1.401 31.108 30.300 -0.989 0.000 1.177 150 R HN -0.274 7.954 8.270 -0.070 0.000 0.444 151 N N 1.872 120.593 118.700 0.036 0.000 3.277 151 N HA 0.088 nan 4.740 nan 0.000 0.278 151 N C -0.443 175.201 175.510 0.223 0.000 1.544 151 N CA -0.514 52.600 53.050 0.107 0.000 0.869 151 N CB 1.334 39.908 38.487 0.145 0.000 1.584 151 N HN 0.140 8.624 8.380 0.174 0.000 0.564 152 K N -2.054 118.445 120.400 0.166 0.000 2.487 152 K HA 0.013 nan 4.320 nan 0.000 0.192 152 K C -0.279 176.417 176.600 0.160 0.000 1.027 152 K CA 1.163 57.547 56.287 0.162 0.000 1.054 152 K CB -0.333 32.224 32.500 0.094 0.000 0.824 152 K HN 0.327 8.649 8.250 0.119 0.000 0.510 153 L N -2.287 119.054 121.223 0.197 0.000 2.408 153 L HA 0.048 nan 4.340 nan 0.000 0.215 153 L C 0.493 177.635 176.870 0.454 0.000 1.081 153 L CA -0.146 54.840 54.840 0.242 0.000 0.840 153 L CB 0.223 42.396 42.059 0.190 0.000 1.002 153 L HN 0.077 8.706 8.230 0.206 -0.275 0.468 154 R N -1.142 119.558 120.500 0.333 0.000 2.740 154 R HA -0.234 nan 4.340 nan 0.000 0.263 154 R C -0.295 176.234 176.300 0.381 0.000 0.997 154 R CA 1.731 57.990 56.100 0.264 0.000 1.108 154 R CB 0.244 30.622 30.300 0.130 0.000 0.969 154 R HN -0.787 7.842 8.270 0.280 -0.191 0.431 155 H N -1.187 117.963 119.070 0.133 0.000 3.046 155 H HA 0.372 nan 4.556 nan 0.000 0.361 155 H C -1.934 173.402 175.328 0.015 0.000 1.235 155 H CA -0.298 55.831 56.048 0.134 0.000 1.146 155 H CB 4.522 34.468 29.762 0.305 0.000 1.859 155 H HN -0.048 8.370 8.280 0.229 0.000 0.548 156 L N 3.106 124.408 121.223 0.132 0.000 2.260 156 L HA 0.629 nan 4.340 nan 0.000 0.289 156 L C -2.091 174.863 176.870 0.139 0.000 1.057 156 L CA -0.488 54.404 54.840 0.087 0.000 0.811 156 L CB 1.055 43.153 42.059 0.065 0.000 1.184 156 L HN -0.082 8.220 8.230 0.121 0.000 0.429 157 V N 1.098 120.998 119.914 -0.024 0.000 3.103 157 V HA 1.048 nan 4.120 nan 0.000 0.318 157 V C -2.105 173.967 176.094 -0.037 0.000 1.114 157 V CA -3.571 58.622 62.300 -0.178 0.000 1.020 157 V CB 3.043 34.454 31.823 -0.687 0.000 1.085 157 V HN 1.041 9.184 8.190 -0.079 0.000 0.446 158 S N -1.792 113.833 115.700 -0.124 0.000 2.547 158 S HA 0.667 nan 4.470 nan 0.000 0.270 158 S C -2.101 172.283 174.600 -0.361 0.000 1.150 158 S CA -0.786 57.187 58.200 -0.378 0.000 0.850 158 S CB 3.089 65.865 63.200 -0.707 0.000 1.118 158 S HN -0.091 8.082 8.310 -0.227 0.000 0.461 159 V N -5.453 114.217 119.914 -0.406 0.000 2.971 159 V HA 0.547 nan 4.120 nan 0.000 0.309 159 V C -2.178 173.745 176.094 -0.285 0.000 1.130 159 V CA -2.530 59.604 62.300 -0.276 0.000 0.964 159 V CB 3.610 35.316 31.823 -0.195 0.000 1.029 159 V HN 0.280 8.169 8.190 -0.501 0.000 0.427 160 K N 1.815 122.089 120.400 -0.210 0.000 2.414 160 K HA 0.021 nan 4.320 nan 0.000 0.272 160 K C -0.485 176.030 176.600 -0.142 0.000 0.993 160 K CA 0.140 56.322 56.287 -0.176 0.000 0.964 160 K CB 0.166 32.604 32.500 -0.104 0.000 0.925 160 K HN 0.133 8.278 8.250 -0.175 0.000 0.487 161 L N 3.518 124.658 121.223 -0.138 0.000 2.534 161 L HA -0.243 nan 4.340 nan 0.000 0.271 161 L C 0.535 177.351 176.870 -0.090 0.000 1.178 161 L CA 1.707 56.467 54.840 -0.133 0.000 0.907 161 L CB -0.330 41.634 42.059 -0.158 0.000 1.164 161 L HN -0.010 8.042 8.230 -0.136 0.097 0.482 162 G N 3.650 112.397 108.800 -0.088 0.000 2.211 162 G HA2 -0.153 nan 3.960 nan 0.000 0.201 162 G HA3 -0.153 nan 3.960 nan 0.000 0.201 162 G C -0.839 174.032 174.900 -0.048 0.000 0.997 162 G CA -0.372 44.695 45.100 -0.056 0.000 0.652 162 G HN 0.155 8.380 8.290 -0.109 0.000 0.500 163 K N 1.001 121.367 120.400 -0.056 0.000 2.138 163 K HA 0.370 nan 4.320 nan 0.000 0.263 163 K C -0.825 175.749 176.600 -0.045 0.000 0.965 163 K CA -1.770 54.479 56.287 -0.063 0.000 0.868 163 K CB 1.166 33.616 32.500 -0.083 0.000 1.083 163 K HN -0.541 7.609 8.250 -0.065 0.062 0.443 164 I N 2.169 122.700 120.570 -0.065 0.000 2.471 164 I HA 0.090 nan 4.170 nan 0.000 0.286 164 I C -1.123 174.937 176.117 -0.095 0.000 1.079 164 I CA -4.388 56.879 61.300 -0.056 0.000 1.398 164 I CB -1.107 36.840 38.000 -0.089 0.000 1.403 164 I HN 0.449 8.604 8.210 -0.093 0.000 0.530 165 P HA 0.080 nan 4.420 nan 0.000 0.256 165 P C -1.508 175.693 177.300 -0.165 0.000 1.688 165 P CA -0.204 62.797 63.100 -0.166 0.000 1.162 165 P CB -1.422 30.151 31.700 -0.213 0.000 1.870 166 T N -1.743 112.726 114.554 -0.142 0.000 2.923 166 T HA 0.551 nan 4.350 nan 0.000 0.281 166 T C 1.057 175.702 174.700 -0.092 0.000 0.995 166 T CA -2.389 59.642 62.100 -0.116 0.000 0.985 166 T CB 2.836 71.638 68.868 -0.110 0.000 1.114 166 T HN -0.403 7.725 8.240 -0.139 0.029 0.548 167 V N 0.803 120.686 119.914 -0.052 0.000 2.332 167 V HA -0.416 nan 4.120 nan 0.000 0.248 167 V C 2.013 178.110 176.094 0.005 0.000 1.055 167 V CA 4.454 66.753 62.300 -0.002 0.000 1.038 167 V CB -0.653 31.170 31.823 -0.001 0.000 0.651 167 V HN 0.099 8.257 8.190 -0.053 0.000 0.450 168 E N -2.522 117.658 120.200 -0.032 0.000 2.170 168 E HA -0.161 nan 4.350 nan 0.000 0.191 168 E C 1.604 178.172 176.600 -0.053 0.000 0.981 168 E CA 2.177 58.555 56.400 -0.036 0.000 0.830 168 E CB -0.310 29.363 29.700 -0.045 0.000 0.775 168 E HN 0.097 8.430 8.360 -0.046 0.000 0.470 169 N N -1.598 117.055 118.700 -0.077 0.000 2.188 169 N HA -0.169 nan 4.740 nan 0.000 0.184 169 N C 0.197 175.638 175.510 -0.116 0.000 1.018 169 N CA 1.515 54.507 53.050 -0.097 0.000 0.858 169 N CB 0.648 39.067 38.487 -0.113 0.000 0.989 169 N HN -0.605 7.725 8.380 -0.082 0.000 0.426 170 S N 0.121 115.740 115.700 -0.135 0.000 2.564 170 S HA -0.011 nan 4.470 nan 0.000 0.278 170 S C -0.205 174.301 174.600 -0.157 0.000 1.333 170 S CA 0.678 58.751 58.200 -0.210 0.000 1.048 170 S CB 0.880 63.877 63.200 -0.339 0.000 0.900 170 S HN -0.656 7.583 8.310 -0.117 0.000 0.505 171 I N 5.237 125.656 120.570 -0.251 0.000 2.412 171 I HA 0.133 nan 4.170 nan 0.000 0.296 171 I C -1.617 174.234 176.117 -0.443 0.000 0.987 171 I CA -0.737 60.408 61.300 -0.258 0.000 1.180 171 I CB 2.409 40.194 38.000 -0.358 0.000 1.340 171 I HN 0.185 8.217 8.210 -0.297 0.000 0.455 172 F N 6.118 125.813 119.950 -0.424 0.000 2.405 172 F HA 0.252 nan 4.527 nan 0.000 0.355 172 F C -0.170 175.389 175.800 -0.402 0.000 1.121 172 F CA -0.370 57.445 58.000 -0.309 0.000 1.112 172 F CB 0.623 39.523 39.000 -0.166 0.000 1.126 172 F HN 0.195 8.586 8.300 0.153 0.000 0.481 173 H N 2.328 121.426 119.070 0.046 0.000 2.370 173 H HA 0.119 nan 4.556 nan 0.000 0.304 173 H C -0.310 175.049 175.328 0.051 0.000 1.055 173 H CA 2.173 58.153 56.048 -0.114 0.000 1.373 173 H CB 2.013 31.545 29.762 -0.383 0.000 1.423 173 H HN 0.794 9.035 8.280 -0.066 0.000 0.533 174 M N -5.601 114.139 119.600 0.233 0.000 2.956 174 M HA 0.258 nan 4.480 nan 0.000 0.272 174 M C -2.884 173.349 176.300 -0.112 0.000 1.132 174 M CA -0.092 55.319 55.300 0.185 0.000 0.805 174 M CB 2.834 35.577 32.600 0.238 0.000 1.639 174 M HN -0.905 7.534 8.290 0.248 0.000 0.520 175 A N 0.294 122.902 122.820 -0.353 0.000 2.362 175 A HA 0.423 nan 4.320 nan 0.000 0.276 175 A C -1.430 175.943 177.584 -0.351 0.000 1.153 175 A CA -0.649 50.971 52.037 -0.694 0.000 0.813 175 A CB 0.234 18.944 19.000 -0.483 0.000 1.081 175 A HN 0.355 8.412 8.150 -0.155 0.000 0.507 176 A N 3.875 126.511 122.820 -0.307 0.000 2.599 176 A HA 0.569 nan 4.320 nan 0.000 0.294 176 A C -1.829 175.644 177.584 -0.185 0.000 1.055 176 A CA 0.267 52.102 52.037 -0.337 0.000 0.683 176 A CB 2.634 21.485 19.000 -0.248 0.000 1.278 176 A HN -0.318 7.664 8.150 -0.280 0.000 0.412 177 W N -3.843 117.448 121.300 -0.014 0.000 2.684 177 W HA 0.368 nan 4.660 nan 0.000 0.381 177 W C -1.489 175.036 176.519 0.010 0.000 0.975 177 W CA -1.899 55.443 57.345 -0.006 0.000 1.789 177 W CB 1.381 30.844 29.460 0.005 0.000 1.161 177 W HN 0.791 8.365 8.180 -1.011 0.000 0.564 178 S N -1.382 114.335 115.700 0.028 0.000 2.537 178 S HA 0.279 nan 4.470 nan 0.000 0.271 178 S C -2.058 172.511 174.600 -0.051 0.000 1.148 178 S CA 0.144 58.381 58.200 0.062 0.000 0.868 178 S CB 1.606 64.865 63.200 0.097 0.000 1.115 178 S HN -0.812 7.307 8.310 -0.213 0.063 0.461 179 G N 1.316 110.105 108.800 -0.018 0.000 2.495 179 G HA2 0.417 nan 3.960 nan 0.000 0.294 179 G HA3 0.417 nan 3.960 nan 0.000 0.294 179 G C -3.367 171.454 174.900 -0.133 0.000 1.397 179 G CA 0.395 45.466 45.100 -0.049 0.000 0.790 179 G HN -0.144 8.557 8.290 0.011 -0.405 0.486 180 S N -2.091 113.529 115.700 -0.132 0.000 2.636 180 S HA 0.743 nan 4.470 nan 0.000 0.268 180 S C -2.558 171.994 174.600 -0.080 0.000 1.159 180 S CA -1.369 56.657 58.200 -0.289 0.000 0.815 180 S CB 2.028 65.064 63.200 -0.273 0.000 1.130 180 S HN 0.096 8.366 8.310 -0.067 0.000 0.471 181 A N -1.008 121.786 122.820 -0.044 0.000 2.605 181 A HA 0.832 nan 4.320 nan 0.000 0.294 181 A C -2.448 175.245 177.584 0.182 0.000 1.062 181 A CA -0.464 51.551 52.037 -0.037 0.000 0.682 181 A CB 3.175 21.826 19.000 -0.581 0.000 1.278 181 A HN -0.240 7.834 8.150 -0.126 0.000 0.410 182 c N -2.577 116.172 118.600 0.248 0.000 3.199 182 c HA 0.389 nan 4.570 nan 0.000 0.392 182 c C -2.450 171.650 174.090 0.016 0.000 1.050 182 c CA -0.845 55.613 56.329 0.216 0.000 1.222 182 c CB 2.483 45.052 42.510 0.099 0.000 1.595 182 c HN 0.180 8.523 8.230 0.188 0.000 0.560 183 H N 3.817 122.650 119.070 -0.396 0.000 2.595 183 H HA 0.358 nan 4.556 nan 0.000 0.313 183 H C 0.052 175.180 175.328 -0.333 0.000 1.023 183 H CA -0.482 55.140 56.048 -0.710 0.000 1.218 183 H CB 1.921 30.729 29.762 -1.590 0.000 1.403 183 H HN 0.301 8.504 8.280 -0.128 0.000 0.477 184 D N 6.425 126.631 120.400 -0.323 0.000 2.494 184 D HA -0.102 nan 4.640 nan 0.000 0.249 184 D C 1.281 177.672 176.300 0.152 0.000 1.223 184 D CA -0.928 53.016 54.000 -0.094 0.000 0.865 184 D CB -1.696 39.016 40.800 -0.146 0.000 0.974 184 D HN -0.106 7.948 8.370 -0.527 0.000 0.491 185 G N 0.425 109.417 108.800 0.320 0.000 2.377 185 G HA2 -0.486 nan 3.960 nan 0.000 0.250 185 G HA3 -0.486 nan 3.960 nan 0.000 0.250 185 G C 0.013 175.129 174.900 0.359 0.000 1.039 185 G CA 1.866 47.152 45.100 0.311 0.000 0.625 185 G HN -0.032 8.470 8.290 0.483 0.078 0.526 186 R N -0.824 119.806 120.500 0.216 0.000 2.257 186 R HA 0.136 nan 4.340 nan 0.000 0.195 186 R C -0.493 175.721 176.300 -0.143 0.000 0.921 186 R CA 0.307 56.470 56.100 0.106 0.000 1.069 186 R CB 2.106 32.499 30.300 0.155 0.000 1.115 186 R HN 0.078 8.597 8.270 0.206 -0.125 0.571 187 E N -1.939 117.819 120.200 -0.737 0.000 2.416 187 E HA 0.137 nan 4.350 nan 0.000 0.280 187 E C -2.849 173.133 176.600 -1.030 0.000 1.055 187 E CA -0.685 55.259 56.400 -0.760 0.000 0.825 187 E CB 3.040 32.347 29.700 -0.654 0.000 1.312 187 E HN -0.130 7.900 8.360 -0.993 -0.266 0.452 188 W N -0.899 120.089 121.300 -0.521 0.000 2.316 188 W HA 0.317 nan 4.660 nan 0.000 0.321 188 W C -0.437 175.620 176.519 -0.771 0.000 1.203 188 W CA -0.646 56.379 57.345 -0.532 0.000 1.214 188 W CB 1.506 30.697 29.460 -0.448 0.000 1.169 188 W HN 0.244 8.336 8.180 -0.148 0.000 0.561 189 T N 4.390 118.709 114.554 -0.391 0.000 2.856 189 T HA 0.779 nan 4.350 nan 0.000 0.283 189 T C -1.592 172.799 174.700 -0.516 0.000 1.008 189 T CA -0.633 61.305 62.100 -0.271 0.000 0.997 189 T CB 1.825 70.669 68.868 -0.039 0.000 0.992 189 T HN 0.323 8.440 8.240 -0.205 0.000 0.454 190 Y N 2.307 122.610 120.300 0.006 0.000 2.406 190 Y HA 0.610 nan 4.550 nan 0.000 0.340 190 Y C -1.637 174.214 175.900 -0.081 0.000 0.975 190 Y CA -2.071 55.966 58.100 -0.105 0.000 1.056 190 Y CB 3.093 41.467 38.460 -0.143 0.000 1.210 190 Y HN 0.740 8.913 8.280 -0.014 0.099 0.448 191 I N 1.744 122.322 120.570 0.013 0.000 2.474 191 I HA 0.652 nan 4.170 nan 0.000 0.294 191 I C -0.867 175.222 176.117 -0.047 0.000 1.005 191 I CA -2.297 58.986 61.300 -0.028 0.000 1.113 191 I CB 1.691 39.644 38.000 -0.079 0.000 1.289 191 I HN 0.212 8.407 8.210 -0.025 0.000 0.436 192 G N 4.074 112.832 108.800 -0.069 0.000 2.667 192 G HA2 0.619 nan 3.960 nan 0.000 0.298 192 G HA3 0.619 nan 3.960 nan 0.000 0.298 192 G C -2.903 171.857 174.900 -0.233 0.000 1.377 192 G CA -0.662 44.360 45.100 -0.130 0.000 0.964 192 G HN 0.372 8.628 8.290 -0.055 0.000 0.493 193 V N 1.300 120.974 119.914 -0.400 0.000 2.487 193 V HA 0.816 nan 4.120 nan 0.000 0.298 193 V C -1.763 173.598 176.094 -1.223 0.000 1.028 193 V CA -2.197 59.721 62.300 -0.636 0.000 0.860 193 V CB 1.355 32.830 31.823 -0.581 0.000 0.991 193 V HN 0.440 8.401 8.190 -0.383 0.000 0.427 194 D N 4.276 124.146 120.400 -0.884 0.000 2.759 194 D HA 0.337 nan 4.640 nan 0.000 0.321 194 D C -1.561 174.685 176.300 -0.090 0.000 1.267 194 D CA -2.107 51.388 54.000 -0.841 0.000 0.933 194 D CB 3.525 43.940 40.800 -0.642 0.000 1.431 194 D HN 0.510 8.566 8.370 -0.524 0.000 0.504 195 G N -3.856 105.096 108.800 0.253 0.000 2.409 195 G HA2 -0.228 nan 3.960 nan 0.000 0.421 195 G HA3 -0.228 nan 3.960 nan 0.000 0.421 195 G C -3.011 172.094 174.900 0.340 0.000 1.259 195 G CA -0.661 44.577 45.100 0.231 0.000 1.011 195 G HN 0.029 8.580 8.290 0.436 0.000 0.497 196 P HA 0.269 nan 4.420 nan 0.000 0.278 196 P C -0.107 177.289 177.300 0.160 0.000 1.238 196 P CA -0.828 62.365 63.100 0.155 0.000 0.794 196 P CB 0.510 32.273 31.700 0.105 0.000 0.955 197 D N 2.101 122.536 120.400 0.058 0.000 2.182 197 D HA -0.319 nan 4.640 nan 0.000 0.201 197 D C 1.121 177.465 176.300 0.072 0.000 0.986 197 D CA 3.535 57.542 54.000 0.012 0.000 0.847 197 D CB -0.195 40.565 40.800 -0.068 0.000 0.942 197 D HN 0.605 8.984 8.370 0.016 0.000 0.467 198 N N -5.566 113.188 118.700 0.089 0.000 2.424 198 N HA -0.115 nan 4.740 nan 0.000 0.178 198 N C -0.443 175.196 175.510 0.215 0.000 1.060 198 N CA 1.514 54.640 53.050 0.127 0.000 0.901 198 N CB 0.142 38.675 38.487 0.077 0.000 0.979 198 N HN 0.083 8.479 8.380 0.073 0.028 0.451 199 D N -0.683 119.828 120.400 0.185 0.000 3.118 199 D HA 0.165 nan 4.640 nan 0.000 0.286 199 D C -1.803 174.601 176.300 0.173 0.000 1.255 199 D CA -0.460 53.666 54.000 0.210 0.000 0.748 199 D CB 0.536 41.447 40.800 0.185 0.000 1.332 199 D HN -0.264 8.019 8.370 0.156 0.181 0.575 200 A N -0.894 122.032 122.820 0.177 0.000 2.267 200 A HA 0.417 nan 4.320 nan 0.000 0.271 200 A C -2.060 175.557 177.584 0.055 0.000 1.131 200 A CA -0.232 51.923 52.037 0.197 0.000 0.818 200 A CB 1.732 20.959 19.000 0.377 0.000 1.118 200 A HN -0.037 8.211 8.150 0.163 0.000 0.501 201 L N -3.283 117.911 121.223 -0.048 0.000 2.549 201 L HA 0.406 nan 4.340 nan 0.000 0.259 201 L C -2.087 174.684 176.870 -0.165 0.000 0.934 201 L CA 0.053 54.825 54.840 -0.114 0.000 0.865 201 L CB 4.361 46.337 42.059 -0.137 0.000 1.352 201 L HN -0.066 8.102 8.230 -0.103 0.000 0.410 202 V N 5.135 124.983 119.914 -0.111 0.000 2.583 202 V HA 0.342 nan 4.120 nan 0.000 0.287 202 V C -0.919 175.129 176.094 -0.076 0.000 1.051 202 V CA -0.153 62.090 62.300 -0.095 0.000 1.010 202 V CB 0.098 31.910 31.823 -0.018 0.000 0.988 202 V HN 0.536 8.686 8.190 -0.068 0.000 0.478 203 K N 5.798 126.158 120.400 -0.067 0.000 2.443 203 K HA 0.610 nan 4.320 nan 0.000 0.252 203 K C -1.473 175.145 176.600 0.030 0.000 0.933 203 K CA -1.288 54.996 56.287 -0.005 0.000 0.792 203 K CB 3.081 35.591 32.500 0.017 0.000 1.185 203 K HN 0.684 8.878 8.250 -0.093 0.000 0.425 204 I N 3.399 124.002 120.570 0.055 0.000 2.437 204 I HA 0.656 nan 4.170 nan 0.000 0.298 204 I C -1.308 174.854 176.117 0.076 0.000 0.984 204 I CA -2.697 58.636 61.300 0.055 0.000 1.214 204 I CB 0.766 38.786 38.000 0.033 0.000 1.365 204 I HN 0.601 8.743 8.210 0.063 0.106 0.469 205 K N 5.235 125.683 120.400 0.080 0.000 2.578 205 K HA 0.386 nan 4.320 nan 0.000 0.250 205 K C -2.324 174.388 176.600 0.187 0.000 0.955 205 K CA -1.060 55.251 56.287 0.040 0.000 0.825 205 K CB 3.761 36.246 32.500 -0.024 0.000 1.151 205 K HN 0.286 8.596 8.250 0.099 0.000 0.432 206 Y N 8.017 128.322 120.300 0.008 0.000 2.434 206 Y HA 0.186 nan 4.550 nan 0.000 0.341 206 Y C -0.265 175.685 175.900 0.084 0.000 0.965 206 Y CA -1.057 57.048 58.100 0.010 0.000 1.205 206 Y CB 0.814 39.271 38.460 -0.005 0.000 1.121 206 Y HN 0.475 8.866 8.280 0.185 0.000 0.507 207 G N 10.219 118.933 108.800 -0.143 0.000 2.596 207 G HA2 -0.538 nan 3.960 nan 0.000 0.304 207 G HA3 -0.538 nan 3.960 nan 0.000 0.304 207 G C -0.774 174.244 174.900 0.196 0.000 1.189 207 G CA 1.502 46.631 45.100 0.048 0.000 0.986 207 G HN 0.792 8.846 8.290 -0.221 0.103 0.548 208 E N 4.513 124.759 120.200 0.076 0.000 2.474 208 E HA 0.117 nan 4.350 nan 0.000 0.195 208 E C -0.390 176.178 176.600 -0.054 0.000 1.039 208 E CA -0.663 55.749 56.400 0.020 0.000 0.881 208 E CB 0.684 30.413 29.700 0.048 0.000 0.970 208 E HN 0.200 8.593 8.360 0.055 0.000 0.486 209 A N 0.222 123.025 122.820 -0.028 0.000 2.305 209 A HA 0.350 nan 4.320 nan 0.000 0.322 209 A C -1.848 175.661 177.584 -0.125 0.000 1.187 209 A CA -1.125 50.905 52.037 -0.011 0.000 0.825 209 A CB 1.594 20.657 19.000 0.107 0.000 1.164 209 A HN -0.292 7.815 8.150 0.031 0.062 0.498 210 Y N 2.594 122.959 120.300 0.107 0.000 2.393 210 Y HA -0.063 nan 4.550 nan 0.000 0.338 210 Y C 0.228 176.175 175.900 0.079 0.000 1.029 210 Y CA 1.051 59.203 58.100 0.087 0.000 1.239 210 Y CB 0.181 38.675 38.460 0.056 0.000 1.170 210 Y HN 0.442 8.898 8.280 0.294 0.000 0.515 211 T N 0.428 115.077 114.554 0.159 0.000 2.964 211 T HA 0.218 nan 4.350 nan 0.000 0.250 211 T C -0.820 173.928 174.700 0.079 0.000 0.982 211 T CA -0.503 61.660 62.100 0.105 0.000 0.959 211 T CB 2.241 71.152 68.868 0.072 0.000 1.141 211 T HN 0.164 8.490 8.240 0.142 0.000 0.494 212 D N 0.140 120.591 120.400 0.084 0.000 2.713 212 D HA 0.280 nan 4.640 nan 0.000 0.306 212 D C -2.182 174.143 176.300 0.042 0.000 1.299 212 D CA -0.240 53.793 54.000 0.055 0.000 0.823 212 D CB 3.057 43.880 40.800 0.038 0.000 1.353 212 D HN -0.771 7.664 8.370 0.109 0.000 0.447 213 T N -5.393 109.169 114.554 0.013 0.000 2.821 213 T HA 0.496 nan 4.350 nan 0.000 0.306 213 T C -2.119 172.568 174.700 -0.022 0.000 1.313 213 T CA -1.258 60.816 62.100 -0.044 0.000 1.012 213 T CB 2.687 71.462 68.868 -0.155 0.000 1.298 213 T HN -0.017 8.236 8.240 0.023 0.000 0.502 214 Y N 1.753 121.940 120.300 -0.188 0.000 2.332 214 Y HA 0.341 nan 4.550 nan 0.000 0.325 214 Y C -1.674 174.127 175.900 -0.165 0.000 1.054 214 Y CA -0.329 57.706 58.100 -0.110 0.000 1.119 214 Y CB 3.726 42.164 38.460 -0.037 0.000 1.168 214 Y HN 0.371 8.531 8.280 -0.039 0.096 0.439 215 H N 6.407 125.337 119.070 -0.234 0.000 2.671 215 H HA 0.152 nan 4.556 nan 0.000 0.372 215 H C -0.391 174.892 175.328 -0.076 0.000 1.227 215 H CA -0.122 55.856 56.048 -0.116 0.000 1.426 215 H CB 0.971 30.657 29.762 -0.127 0.000 1.480 215 H HN 0.199 8.262 8.280 -0.362 0.000 0.611 216 S N 2.002 117.708 115.700 0.010 0.000 2.437 216 S HA -0.153 nan 4.470 nan 0.000 0.304 216 S C 0.043 174.378 174.600 -0.441 0.000 1.167 216 S CA -0.164 57.890 58.200 -0.243 0.000 1.106 216 S CB -0.065 63.044 63.200 -0.152 0.000 1.099 216 S HN 0.164 8.531 8.310 0.095 0.000 0.524 217 Y N 3.157 123.359 120.300 -0.162 0.000 2.286 217 Y HA -0.058 nan 4.550 nan 0.000 0.293 217 Y C -0.651 175.091 175.900 -0.264 0.000 1.124 217 Y CA 0.108 58.101 58.100 -0.178 0.000 1.178 217 Y CB -0.797 37.670 38.460 0.011 0.000 1.010 217 Y HN -0.066 7.755 8.280 -0.821 -0.034 0.536 218 A N -4.302 118.444 122.820 -0.122 0.000 2.387 218 A HA 0.057 nan 4.320 nan 0.000 0.234 218 A C -1.035 176.527 177.584 -0.037 0.000 1.253 218 A CA -0.732 51.322 52.037 0.030 0.000 0.894 218 A CB 0.718 19.818 19.000 0.166 0.000 0.963 218 A HN -0.704 7.383 8.150 -0.532 -0.256 0.508 219 H N -3.310 115.765 119.070 0.009 0.000 2.496 219 H HA -0.395 nan 4.556 nan 0.000 0.323 219 H C -1.214 174.122 175.328 0.013 0.000 1.054 219 H CA 1.089 57.146 56.048 0.015 0.000 1.095 219 H CB -2.545 27.236 29.762 0.032 0.000 1.595 219 H HN 0.003 7.776 8.280 -0.740 0.064 0.388 220 N N -1.572 117.144 118.700 0.026 0.000 3.029 220 N HA 0.059 nan 4.740 nan 0.000 0.198 220 N C -2.029 173.485 175.510 0.006 0.000 1.444 220 N CA 0.125 53.194 53.050 0.031 0.000 0.784 220 N CB 1.159 39.668 38.487 0.037 0.000 1.539 220 N HN -0.362 8.184 8.380 -0.053 -0.197 0.582 221 I N -1.176 119.410 120.570 0.027 0.000 7.533 221 I HA -0.490 nan 4.170 nan 0.000 0.126 221 I C -1.484 174.688 176.117 0.091 0.000 1.830 221 I CA 0.878 62.217 61.300 0.064 0.000 2.068 221 I CB -1.371 36.634 38.000 0.008 0.000 3.648 221 I HN 0.629 8.865 8.210 0.043 0.000 0.179 222 L N 5.267 126.543 121.223 0.088 0.000 2.559 222 L HA -0.125 nan 4.340 nan 0.000 0.274 222 L C -1.229 175.704 176.870 0.104 0.000 1.205 222 L CA 1.211 56.042 54.840 -0.015 0.000 0.907 222 L CB 0.123 42.139 42.059 -0.071 0.000 1.153 222 L HN 0.136 8.439 8.230 0.121 0.000 0.490 223 R N 4.459 124.981 120.500 0.037 0.000 2.905 223 R HA 0.674 nan 4.340 nan 0.000 0.260 223 R C -2.019 174.268 176.300 -0.021 0.000 1.086 223 R CA -1.759 54.387 56.100 0.076 0.000 0.978 223 R CB 3.608 33.983 30.300 0.124 0.000 1.215 223 R HN -0.392 7.860 8.270 -0.029 0.000 0.480 224 T N -2.433 112.106 114.554 -0.026 0.000 2.716 224 T HA 0.500 nan 4.350 nan 0.000 0.286 224 T C -0.172 174.484 174.700 -0.073 0.000 1.052 224 T CA -2.290 59.755 62.100 -0.090 0.000 1.024 224 T CB 2.256 71.046 68.868 -0.130 0.000 1.349 224 T HN -0.040 8.212 8.240 0.020 0.000 0.525 225 Q N 0.824 120.546 119.800 -0.131 0.000 2.096 225 Q HA -0.380 nan 4.340 nan 0.000 0.208 225 Q C 1.084 177.024 176.000 -0.100 0.000 0.993 225 Q CA 3.453 59.182 55.803 -0.123 0.000 0.862 225 Q CB 0.412 29.043 28.738 -0.177 0.000 0.915 225 Q HN 0.346 8.512 8.270 -0.172 0.000 0.416 226 E N -6.225 113.865 120.200 -0.183 0.000 3.898 226 E HA -0.265 nan 4.350 nan 0.000 0.328 226 E C -1.488 174.833 176.600 -0.466 0.000 0.770 226 E CA 1.368 57.667 56.400 -0.169 0.000 1.267 226 E CB -1.771 28.009 29.700 0.133 0.000 1.646 226 E HN 0.052 8.274 8.360 -0.229 0.000 0.420 227 S N -4.642 110.652 115.700 -0.677 0.000 2.794 227 S HA 0.369 nan 4.470 nan 0.000 0.299 227 S C -1.985 172.157 174.600 -0.762 0.000 1.179 227 S CA -2.506 55.267 58.200 -0.712 0.000 0.838 227 S CB 3.484 66.627 63.200 -0.096 0.000 1.206 227 S HN -0.862 7.077 8.310 -0.523 0.058 0.523 228 A N -1.397 121.279 122.820 -0.240 0.000 2.462 228 A HA 0.160 nan 4.320 nan 0.000 0.243 228 A C -0.443 177.137 177.584 -0.008 0.000 1.076 228 A CA -0.050 51.990 52.037 0.006 0.000 0.773 228 A CB 0.304 19.472 19.000 0.280 0.000 1.010 228 A HN 0.359 8.512 8.150 0.004 0.000 0.493 229 c N -0.418 118.185 118.600 0.005 0.000 2.403 229 c HA 0.424 nan 4.570 nan 0.000 0.361 229 c C -0.195 173.937 174.090 0.070 0.000 1.274 229 c CA -2.940 53.394 56.329 0.009 0.000 2.433 229 c CB 0.415 42.914 42.510 -0.018 0.000 2.323 229 c HN 0.032 8.164 8.230 0.029 0.115 0.614 230 N N -0.193 118.550 118.700 0.072 0.000 2.483 230 N HA 0.326 nan 4.740 nan 0.000 0.267 230 N C -1.131 174.529 175.510 0.251 0.000 0.998 230 N CA -0.484 52.630 53.050 0.106 0.000 0.918 230 N CB 2.273 40.650 38.487 -0.184 0.000 1.215 230 N HN -0.151 8.275 8.380 0.078 0.000 0.500 231 c N 2.946 121.704 118.600 0.264 0.000 2.365 231 c HA 0.709 nan 4.570 nan 0.000 0.351 231 c C -0.854 173.304 174.090 0.113 0.000 1.240 231 c CA -1.247 55.169 56.329 0.146 0.000 2.062 231 c CB 0.466 42.948 42.510 -0.047 0.000 2.387 231 c HN 0.713 9.080 8.230 0.228 0.000 0.537 232 I N 2.983 123.520 120.570 -0.054 0.000 2.534 232 I HA 0.157 nan 4.170 nan 0.000 0.286 232 I C -0.644 175.142 176.117 -0.551 0.000 1.094 232 I CA -0.903 60.167 61.300 -0.383 0.000 1.055 232 I CB 3.139 40.991 38.000 -0.247 0.000 1.225 232 I HN 0.861 8.956 8.210 -0.020 0.104 0.435 233 G N 9.139 117.249 108.800 -1.150 0.000 2.393 233 G HA2 -0.455 nan 3.960 nan 0.000 0.299 233 G HA3 -0.455 nan 3.960 nan 0.000 0.299 233 G C -0.456 173.914 174.900 -0.883 0.000 0.990 233 G CA 1.345 45.944 45.100 -0.834 0.000 1.118 233 G HN 1.020 8.288 8.290 -1.704 0.000 0.513 234 G N -3.060 104.962 108.800 -1.297 0.000 2.268 234 G HA2 -0.519 nan 3.960 nan 0.000 0.240 234 G HA3 -0.519 nan 3.960 nan 0.000 0.240 234 G C -1.310 173.100 174.900 -0.817 0.000 1.010 234 G CA -0.095 43.991 45.100 -1.689 0.000 0.618 234 G HN 0.233 7.935 8.290 -0.979 0.000 0.516 235 D N 0.963 121.065 120.400 -0.496 0.000 2.217 235 D HA 0.517 nan 4.640 nan 0.000 0.243 235 D C -1.486 174.701 176.300 -0.188 0.000 1.054 235 D CA -0.631 53.167 54.000 -0.337 0.000 0.838 235 D CB 2.240 42.871 40.800 -0.281 0.000 1.162 235 D HN -0.625 7.401 8.370 -0.457 0.070 0.472 236 c N 1.803 120.283 118.600 -0.201 0.000 2.417 236 c HA 0.719 nan 4.570 nan 0.000 0.324 236 c C -1.174 172.893 174.090 -0.040 0.000 1.240 236 c CA -1.204 55.104 56.329 -0.034 0.000 1.632 236 c CB 1.827 44.297 42.510 -0.068 0.000 2.241 236 c HN 0.685 8.746 8.230 -0.282 0.000 0.499 237 Y N 1.261 121.573 120.300 0.020 0.000 2.352 237 Y HA 0.730 nan 4.550 nan 0.000 0.339 237 Y C -1.904 174.035 175.900 0.064 0.000 0.992 237 Y CA -1.409 56.753 58.100 0.104 0.000 1.100 237 Y CB 2.103 40.686 38.460 0.206 0.000 1.192 237 Y HN 0.316 8.726 8.280 0.389 0.104 0.458 238 L N 1.958 123.228 121.223 0.079 0.000 2.362 238 L HA 0.801 nan 4.340 nan 0.000 0.271 238 L C -2.434 173.960 176.870 -0.792 0.000 1.002 238 L CA -1.881 52.818 54.840 -0.234 0.000 0.818 238 L CB 4.759 46.699 42.059 -0.199 0.000 1.298 238 L HN 0.888 9.075 8.230 0.113 0.111 0.420 239 M N 4.384 123.476 119.600 -0.847 0.000 2.336 239 M HA 0.696 nan 4.480 nan 0.000 0.342 239 M C -1.855 174.156 176.300 -0.481 0.000 1.128 239 M CA -1.099 53.571 55.300 -1.050 0.000 1.016 239 M CB 2.115 34.256 32.600 -0.765 0.000 1.665 239 M HN -0.101 8.129 8.290 -0.510 -0.247 0.445 240 I N -3.183 117.168 120.570 -0.365 0.000 3.239 240 I HA 0.906 nan 4.170 nan 0.000 0.314 240 I C -1.885 174.202 176.117 -0.050 0.000 1.126 240 I CA -2.604 58.587 61.300 -0.183 0.000 0.973 240 I CB 3.487 41.378 38.000 -0.182 0.000 1.252 240 I HN -0.256 7.708 8.210 -0.411 0.000 0.463 241 T N -0.374 114.183 114.554 0.005 0.000 2.661 241 T HA 0.334 nan 4.350 nan 0.000 0.305 241 T C -2.869 171.815 174.700 -0.027 0.000 1.441 241 T CA -0.949 61.202 62.100 0.085 0.000 0.999 241 T CB 2.053 70.930 68.868 0.016 0.000 1.650 241 T HN 0.024 8.234 8.240 -0.049 0.000 0.489 242 D N -0.476 119.925 120.400 0.001 0.000 2.687 242 D HA 0.459 nan 4.640 nan 0.000 0.213 242 D C -2.078 174.216 176.300 -0.009 0.000 1.218 242 D CA 0.505 54.438 54.000 -0.112 0.000 0.768 242 D CB 2.906 43.407 40.800 -0.499 0.000 1.855 242 D HN 0.199 8.606 8.370 0.062 0.000 0.508 243 G N 1.956 110.741 108.800 -0.025 0.000 2.369 243 G HA2 -0.031 nan 3.960 nan 0.000 0.293 243 G HA3 -0.031 nan 3.960 nan 0.000 0.293 243 G C -2.847 172.054 174.900 0.002 0.000 1.301 243 G CA 0.155 45.255 45.100 0.001 0.000 0.913 243 G HN 0.576 8.847 8.290 -0.033 0.000 0.540 244 S N -0.490 115.227 115.700 0.028 0.000 2.565 244 S HA 0.232 nan 4.470 nan 0.000 0.274 244 S C 1.267 175.923 174.600 0.093 0.000 1.309 244 S CA -2.083 56.146 58.200 0.048 0.000 1.043 244 S CB 0.755 63.987 63.200 0.053 0.000 0.939 244 S HN 0.160 8.493 8.310 0.039 0.000 0.504 245 A N 6.227 129.110 122.820 0.105 0.000 1.930 245 A HA -0.075 nan 4.320 nan 0.000 0.217 245 A C 0.507 178.132 177.584 0.068 0.000 1.175 245 A CA 2.557 54.695 52.037 0.168 0.000 0.627 245 A CB -0.319 18.730 19.000 0.080 0.000 0.815 245 A HN 0.673 8.863 8.150 0.065 0.000 0.443 246 S N -3.056 112.649 115.700 0.009 0.000 2.562 246 S HA -0.106 nan 4.470 nan 0.000 0.221 246 S C 0.237 174.788 174.600 -0.081 0.000 0.975 246 S CA 0.786 58.949 58.200 -0.062 0.000 0.918 246 S CB 0.687 63.868 63.200 -0.031 0.000 0.772 246 S HN -0.617 7.709 8.310 0.027 0.000 0.531 247 G N -0.448 108.361 108.800 0.014 0.000 3.356 247 G HA2 0.144 nan 3.960 nan 0.000 0.178 247 G HA3 0.144 nan 3.960 nan 0.000 0.178 247 G C -1.971 173.046 174.900 0.194 0.000 1.175 247 G CA -1.536 43.618 45.100 0.090 0.000 0.840 247 G HN -0.426 7.706 8.290 0.064 0.196 0.658 248 I N 1.418 122.118 120.570 0.216 0.000 2.291 248 I HA 0.232 nan 4.170 nan 0.000 0.292 248 I C -1.142 175.002 176.117 0.045 0.000 1.064 248 I CA -1.335 60.086 61.300 0.203 0.000 1.269 248 I CB -0.905 37.198 38.000 0.172 0.000 1.418 248 I HN 0.014 8.330 8.210 0.177 0.000 0.485 249 S N 8.492 124.119 115.700 -0.121 0.000 2.516 249 S HA 0.243 nan 4.470 nan 0.000 0.268 249 S C -2.064 172.470 174.600 -0.109 0.000 1.251 249 S CA -0.754 57.296 58.200 -0.249 0.000 1.153 249 S CB 0.966 63.738 63.200 -0.714 0.000 1.009 249 S HN 0.366 8.630 8.310 -0.077 0.000 0.479 250 K N 5.558 125.979 120.400 0.035 0.000 2.234 250 K HA 0.518 nan 4.320 nan 0.000 0.277 250 K C -1.170 175.492 176.600 0.104 0.000 1.038 250 K CA -1.444 54.879 56.287 0.060 0.000 0.888 250 K CB 1.178 33.706 32.500 0.046 0.000 1.091 250 K HN -0.250 8.047 8.250 0.078 0.000 0.467 251 C N 1.962 121.312 119.300 0.082 0.000 2.466 251 C HA 0.466 nan 4.460 nan 0.000 0.379 251 C C -0.167 174.865 174.990 0.070 0.000 1.251 251 C CA -2.392 56.687 59.018 0.101 0.000 2.263 251 C CB 0.483 28.268 27.740 0.074 0.000 2.511 251 C HN 0.626 8.897 8.230 0.068 0.000 0.573 252 R N 0.824 121.350 120.500 0.043 0.000 2.981 252 R HA 0.684 nan 4.340 nan 0.000 0.228 252 R C -1.699 174.628 176.300 0.046 0.000 1.421 252 R CA -1.758 54.353 56.100 0.017 0.000 1.073 252 R CB 3.126 33.367 30.300 -0.098 0.000 1.568 252 R HN -0.123 8.197 8.270 0.083 0.000 0.514 253 F N -2.265 117.652 119.950 -0.055 0.000 2.565 253 F HA 0.614 nan 4.527 nan 0.000 0.313 253 F C -1.522 174.236 175.800 -0.071 0.000 1.091 253 F CA -0.959 57.023 58.000 -0.031 0.000 0.915 253 F CB 4.617 43.642 39.000 0.042 0.000 1.208 253 F HN 0.504 8.806 8.300 0.144 0.085 0.453 254 L N 2.337 123.533 121.223 -0.045 0.000 2.333 254 L HA 0.563 nan 4.340 nan 0.000 0.280 254 L C -1.803 175.030 176.870 -0.061 0.000 1.004 254 L CA -1.079 53.703 54.840 -0.096 0.000 0.820 254 L CB 2.214 44.130 42.059 -0.239 0.000 1.247 254 L HN 1.141 9.144 8.230 -0.190 0.113 0.416 255 K N 5.928 126.235 120.400 -0.155 0.000 2.292 255 K HA 0.510 nan 4.320 nan 0.000 0.270 255 K C -1.635 174.798 176.600 -0.279 0.000 1.062 255 K CA -0.743 55.294 56.287 -0.418 0.000 0.916 255 K CB 1.149 33.367 32.500 -0.471 0.000 1.166 255 K HN 0.534 8.725 8.250 -0.098 0.000 0.458 256 I N 6.628 127.035 120.570 -0.271 0.000 2.404 256 I HA 0.598 nan 4.170 nan 0.000 0.293 256 I C -2.094 173.873 176.117 -0.249 0.000 0.992 256 I CA -1.189 59.988 61.300 -0.204 0.000 1.149 256 I CB 2.062 39.973 38.000 -0.149 0.000 1.315 256 I HN 1.003 9.029 8.210 -0.307 0.000 0.446 257 R N 6.727 127.080 120.500 -0.246 0.000 2.500 257 R HA 0.242 nan 4.340 nan 0.000 0.299 257 R C -0.697 175.408 176.300 -0.326 0.000 1.038 257 R CA -0.403 55.518 56.100 -0.298 0.000 0.903 257 R CB 1.789 31.925 30.300 -0.273 0.000 1.177 257 R HN 0.597 8.743 8.270 -0.206 0.000 0.455 258 E N 4.832 124.739 120.200 -0.489 0.000 3.057 258 E HA -0.263 nan 4.350 nan 0.000 0.296 258 E C -1.021 175.010 176.600 -0.948 0.000 0.943 258 E CA 0.796 56.678 56.400 -0.863 0.000 0.965 258 E CB -0.349 29.082 29.700 -0.447 0.000 1.485 258 E HN 0.966 9.052 8.360 -0.457 0.000 0.417 259 G N -6.514 101.945 108.800 -0.569 0.000 2.136 259 G HA2 -0.491 nan 3.960 nan 0.000 0.242 259 G HA3 -0.491 nan 3.960 nan 0.000 0.242 259 G C -2.222 172.607 174.900 -0.120 0.000 0.989 259 G CA 0.366 45.340 45.100 -0.211 0.000 0.682 259 G HN 0.240 8.223 8.290 -0.454 0.035 0.522 260 R N -2.347 118.063 120.500 -0.150 0.000 2.575 260 R HA 0.455 nan 4.340 nan 0.000 0.293 260 R C -1.401 174.850 176.300 -0.081 0.000 0.983 260 R CA -2.240 53.809 56.100 -0.084 0.000 0.887 260 R CB 3.718 33.971 30.300 -0.079 0.000 1.184 260 R HN -0.644 7.458 8.270 -0.213 0.040 0.445 261 I N 5.698 126.248 120.570 -0.033 0.000 2.576 261 I HA -0.199 nan 4.170 nan 0.000 0.288 261 I C 0.591 176.692 176.117 -0.027 0.000 1.126 261 I CA 2.062 63.348 61.300 -0.023 0.000 1.362 261 I CB -0.470 37.569 38.000 0.066 0.000 1.419 261 I HN -0.105 8.300 8.210 -0.003 -0.197 0.533 262 I N 3.542 124.069 120.570 -0.072 0.000 3.883 262 I HA 0.210 nan 4.170 nan 0.000 0.326 262 I C -0.522 175.571 176.117 -0.040 0.000 1.283 262 I CA -0.043 61.221 61.300 -0.060 0.000 1.161 262 I CB 0.617 38.565 38.000 -0.087 0.000 1.012 262 I HN 0.891 8.937 8.210 -0.115 0.095 0.421 263 K N -0.377 120.005 120.400 -0.030 0.000 2.636 263 K HA 0.048 nan 4.320 nan 0.000 0.268 263 K C -2.623 173.998 176.600 0.035 0.000 0.958 263 K CA -0.005 56.285 56.287 0.006 0.000 0.875 263 K CB 3.310 35.806 32.500 -0.006 0.000 1.382 263 K HN -0.719 7.452 8.250 -0.042 0.053 0.405 264 E N 5.741 125.987 120.200 0.076 0.000 2.149 264 E HA 0.355 nan 4.350 nan 0.000 0.255 264 E C -1.071 175.584 176.600 0.092 0.000 0.888 264 E CA -1.541 54.918 56.400 0.099 0.000 0.742 264 E CB 1.136 30.941 29.700 0.175 0.000 1.164 264 E HN 0.304 8.708 8.360 0.073 0.000 0.422 265 I N 7.320 127.964 120.570 0.123 0.000 2.441 265 I HA -0.022 nan 4.170 nan 0.000 0.287 265 I C -1.381 174.804 176.117 0.113 0.000 1.049 265 I CA -0.201 61.180 61.300 0.134 0.000 1.381 265 I CB 1.224 39.343 38.000 0.199 0.000 1.409 265 I HN 0.631 8.830 8.210 0.143 0.096 0.523 266 L N 7.752 129.014 121.223 0.065 0.000 2.295 266 L HA 0.400 nan 4.340 nan 0.000 0.281 266 L C -1.762 175.134 176.870 0.042 0.000 1.018 266 L CA -3.308 51.552 54.840 0.033 0.000 0.841 266 L CB 0.079 42.138 42.059 0.000 0.000 1.218 266 L HN 0.273 8.537 8.230 0.057 0.000 0.424 267 P HA 0.138 nan 4.420 nan 0.000 0.271 267 P C -1.342 175.981 177.300 0.038 0.000 1.244 267 P CA -0.513 62.619 63.100 0.054 0.000 0.793 267 P CB 0.733 32.487 31.700 0.089 0.000 0.984 268 T N 1.517 116.095 114.554 0.040 0.000 2.907 268 T HA 0.271 nan 4.350 nan 0.000 0.292 268 T C -1.254 173.454 174.700 0.013 0.000 1.043 268 T CA -0.679 61.436 62.100 0.026 0.000 1.003 268 T CB 2.761 71.647 68.868 0.031 0.000 1.084 268 T HN 0.267 8.422 8.240 0.052 0.117 0.483 269 G N 2.694 111.482 108.800 -0.020 0.000 2.378 269 G HA2 -0.255 nan 3.960 nan 0.000 0.198 269 G HA3 -0.255 nan 3.960 nan 0.000 0.198 269 G C -1.710 173.148 174.900 -0.071 0.000 1.223 269 G CA -0.413 44.641 45.100 -0.076 0.000 1.088 269 G HN -0.135 8.146 8.290 -0.016 0.000 0.530 270 R N 3.880 124.316 120.500 -0.107 0.000 2.345 270 R HA 0.049 nan 4.340 nan 0.000 0.331 270 R C 0.308 176.603 176.300 -0.009 0.000 1.067 270 R CA 0.320 56.380 56.100 -0.067 0.000 0.962 270 R CB -0.776 29.471 30.300 -0.089 0.000 0.987 270 R HN 0.009 8.173 8.270 -0.177 0.000 0.451 271 V N 2.579 122.500 119.914 0.012 0.000 3.176 271 V HA 0.398 nan 4.120 nan 0.000 0.332 271 V C 0.400 176.543 176.094 0.083 0.000 1.414 271 V CA -0.616 61.712 62.300 0.047 0.000 1.133 271 V CB 0.032 31.875 31.823 0.033 0.000 1.088 271 V HN 0.064 8.252 8.190 -0.003 0.000 0.473 272 E N -0.088 120.175 120.200 0.106 0.000 2.058 272 E HA -0.261 nan 4.350 nan 0.000 0.194 272 E C -0.217 176.586 176.600 0.338 0.000 0.997 272 E CA 2.699 59.218 56.400 0.199 0.000 0.801 272 E CB -0.134 29.639 29.700 0.122 0.000 0.746 272 E HN 0.302 8.705 8.360 0.072 0.000 0.450 273 H N -1.339 117.861 119.070 0.216 0.000 2.895 273 H HA 0.294 nan 4.556 nan 0.000 0.282 273 H C -1.928 173.454 175.328 0.090 0.000 1.338 273 H CA -0.980 55.150 56.048 0.136 0.000 1.595 273 H CB 1.138 30.928 29.762 0.047 0.000 1.771 273 H HN -0.389 8.085 8.280 0.323 0.000 0.573 274 T N 9.078 123.711 114.554 0.132 0.000 2.786 274 T HA 0.443 nan 4.350 nan 0.000 0.283 274 T C -1.814 172.940 174.700 0.090 0.000 0.992 274 T CA -0.488 61.703 62.100 0.151 0.000 0.954 274 T CB 1.087 70.029 68.868 0.124 0.000 0.934 274 T HN 0.453 8.714 8.240 0.036 0.000 0.440 275 E N 3.399 123.679 120.200 0.134 0.000 2.446 275 E HA 0.390 nan 4.350 nan 0.000 0.276 275 E C -1.538 175.098 176.600 0.061 0.000 0.969 275 E CA -2.083 54.366 56.400 0.082 0.000 0.800 275 E CB 3.635 33.406 29.700 0.119 0.000 1.341 275 E HN 0.808 9.172 8.360 0.175 0.100 0.460 276 E N -2.402 117.818 120.200 0.032 0.000 2.183 276 E HA -0.426 nan 4.350 nan 0.000 0.196 276 E C -0.737 175.864 176.600 0.002 0.000 1.364 276 E CA 0.728 57.132 56.400 0.008 0.000 0.700 276 E CB -1.572 28.117 29.700 -0.019 0.000 1.106 276 E HN 0.500 8.879 8.360 0.031 0.000 0.347 277 c N -1.046 117.555 118.600 0.002 0.000 2.627 277 c HA 0.083 nan 4.570 nan 0.000 0.404 277 c C 0.473 174.587 174.090 0.039 0.000 1.340 277 c CA 0.346 56.691 56.329 0.026 0.000 1.758 277 c CB -0.232 42.311 42.510 0.054 0.000 2.501 277 c HN -0.218 8.002 8.230 -0.018 0.000 0.588 278 T N 8.459 123.061 114.554 0.080 0.000 2.747 278 T HA 0.174 nan 4.350 nan 0.000 0.301 278 T C -1.384 173.424 174.700 0.180 0.000 0.952 278 T CA 0.729 62.915 62.100 0.144 0.000 0.983 278 T CB 0.402 69.395 68.868 0.209 0.000 0.930 278 T HN 0.352 8.633 8.240 0.069 0.000 0.494 279 c N 6.730 125.411 118.600 0.134 0.000 2.417 279 c HA 0.776 nan 4.570 nan 0.000 0.324 279 c C -0.878 173.252 174.090 0.067 0.000 1.240 279 c CA -2.053 54.343 56.329 0.112 0.000 1.632 279 c CB 2.566 45.126 42.510 0.083 0.000 2.241 279 c HN 0.558 8.849 8.230 0.103 0.000 0.499 280 G N 0.760 109.594 108.800 0.056 0.000 2.706 280 G HA2 0.316 nan 3.960 nan 0.000 0.297 280 G HA3 0.316 nan 3.960 nan 0.000 0.297 280 G C -3.002 171.830 174.900 -0.114 0.000 1.403 280 G CA -0.577 44.539 45.100 0.027 0.000 0.954 280 G HN 0.485 8.857 8.290 0.136 0.000 0.500 281 F N 1.208 121.123 119.950 -0.059 0.000 2.541 281 F HA -0.099 nan 4.527 nan 0.000 0.378 281 F C 0.072 175.596 175.800 -0.459 0.000 1.068 281 F CA 0.399 58.291 58.000 -0.179 0.000 1.199 281 F CB 0.765 39.714 39.000 -0.084 0.000 1.091 281 F HN 0.233 8.597 8.300 0.106 0.000 0.555 282 A N 5.760 128.374 122.820 -0.343 0.000 2.460 282 A HA 0.218 nan 4.320 nan 0.000 0.258 282 A C -1.456 176.062 177.584 -0.110 0.000 1.300 282 A CA -0.100 51.626 52.037 -0.519 0.000 0.913 282 A CB 0.047 18.809 19.000 -0.397 0.000 1.031 282 A HN 0.850 8.796 8.150 -0.154 0.112 0.512 283 S N -2.193 113.521 115.700 0.022 0.000 2.535 283 S HA -0.133 nan 4.470 nan 0.000 0.284 283 S C -1.587 173.041 174.600 0.046 0.000 1.015 283 S CA -0.308 57.908 58.200 0.027 0.000 1.139 283 S CB -0.393 62.816 63.200 0.015 0.000 1.358 283 S HN -0.738 7.555 8.310 0.133 0.098 0.446 284 N N -0.345 118.343 118.700 -0.020 0.000 2.250 284 N HA -0.086 nan 4.740 nan 0.000 0.181 284 N C 0.496 176.032 175.510 0.044 0.000 1.017 284 N CA 1.689 54.700 53.050 -0.066 0.000 0.866 284 N CB 0.035 38.500 38.487 -0.036 0.000 0.985 284 N HN 0.259 8.630 8.380 -0.014 0.000 0.429 285 K N -1.944 118.486 120.400 0.049 0.000 2.418 285 K HA 0.023 nan 4.320 nan 0.000 0.195 285 K C -1.354 175.272 176.600 0.043 0.000 1.035 285 K CA 0.852 57.167 56.287 0.047 0.000 1.003 285 K CB 1.217 33.729 32.500 0.020 0.000 0.793 285 K HN -0.478 7.791 8.250 0.031 0.000 0.494 286 T N -2.682 111.918 114.554 0.076 0.000 2.923 286 T HA 0.548 nan 4.350 nan 0.000 0.311 286 T C -2.117 172.560 174.700 -0.038 0.000 1.183 286 T CA -0.849 61.247 62.100 -0.007 0.000 1.020 286 T CB 2.556 71.395 68.868 -0.049 0.000 1.165 286 T HN -0.736 7.535 8.240 0.126 0.045 0.482 287 I N 4.642 125.072 120.570 -0.233 0.000 2.465 287 I HA 0.744 nan 4.170 nan 0.000 0.291 287 I C -1.984 174.021 176.117 -0.186 0.000 1.014 287 I CA -0.954 60.124 61.300 -0.370 0.000 1.093 287 I CB 2.682 40.282 38.000 -0.667 0.000 1.267 287 I HN 0.657 8.718 8.210 -0.249 0.000 0.431 288 E N 4.863 125.065 120.200 0.003 0.000 2.222 288 E HA 0.618 nan 4.350 nan 0.000 0.267 288 E C -1.473 175.197 176.600 0.117 0.000 0.884 288 E CA -1.833 54.627 56.400 0.101 0.000 0.764 288 E CB 3.711 33.724 29.700 0.521 0.000 1.169 288 E HN 0.427 8.807 8.360 0.033 0.000 0.413 289 c N 1.806 120.252 118.600 -0.256 0.000 2.563 289 c HA 0.916 nan 4.570 nan 0.000 0.314 289 c C -1.434 172.279 174.090 -0.628 0.000 1.199 289 c CA -2.184 54.045 56.329 -0.166 0.000 1.564 289 c CB 3.249 45.752 42.510 -0.011 0.000 2.173 289 c HN 0.269 8.245 8.230 -0.424 0.000 0.485 290 A N 1.749 124.309 122.820 -0.434 0.000 2.292 290 A HA 0.845 nan 4.320 nan 0.000 0.319 290 A C -1.716 175.816 177.584 -0.087 0.000 1.206 290 A CA -1.690 50.130 52.037 -0.361 0.000 0.835 290 A CB 1.531 20.391 19.000 -0.233 0.000 1.164 290 A HN 0.250 8.355 8.150 -0.074 0.000 0.505 291 c N 1.831 120.415 118.600 -0.027 0.000 3.455 291 c HA 0.911 nan 4.570 nan 0.000 0.357 291 c C -1.738 172.370 174.090 0.030 0.000 3.109 291 c CA -1.780 54.559 56.329 0.017 0.000 1.483 291 c CB 4.613 47.146 42.510 0.038 0.000 3.542 291 c HN 0.108 8.331 8.230 -0.011 0.000 0.511 292 R N 0.165 120.693 120.500 0.047 0.000 2.513 292 R HA 0.268 nan 4.340 nan 0.000 0.301 292 R C -2.755 173.608 176.300 0.105 0.000 0.968 292 R CA -0.825 55.301 56.100 0.042 0.000 0.872 292 R CB 3.100 33.404 30.300 0.006 0.000 1.177 292 R HN 0.750 8.971 8.270 0.063 0.087 0.444 293 D N 6.275 126.680 120.400 0.009 0.000 2.453 293 D HA 0.176 nan 4.640 nan 0.000 0.238 293 D C -0.766 175.288 176.300 -0.410 0.000 1.088 293 D CA -1.479 52.444 54.000 -0.127 0.000 0.854 293 D CB 0.901 41.689 40.800 -0.020 0.000 1.076 293 D HN 0.347 8.708 8.370 -0.015 0.000 0.533 294 N N 5.104 123.243 118.700 -0.935 0.000 2.331 294 N HA -0.156 nan 4.740 nan 0.000 0.180 294 N C 0.334 175.546 175.510 -0.498 0.000 1.019 294 N CA 2.529 55.233 53.050 -0.577 0.000 0.881 294 N CB 1.495 39.771 38.487 -0.352 0.000 0.972 294 N HN -0.064 7.148 8.380 -1.946 0.000 0.435 295 S N -0.611 114.652 115.700 -0.730 0.000 3.464 295 S HA 0.050 nan 4.470 nan 0.000 0.176 295 S C 1.877 176.258 174.600 -0.366 0.000 0.824 295 S CA 0.221 58.067 58.200 -0.590 0.000 1.290 295 S CB 0.233 62.852 63.200 -0.968 0.000 0.644 295 S HN -0.725 7.016 8.310 -1.127 -0.107 0.659 296 Y N -0.957 119.303 120.300 -0.068 0.000 2.433 296 Y HA -0.372 nan 4.550 nan 0.000 0.270 296 Y C 0.067 175.952 175.900 -0.024 0.000 1.334 296 Y CA 1.503 59.580 58.100 -0.039 0.000 1.134 296 Y CB -0.602 37.849 38.460 -0.015 0.000 0.897 296 Y HN 0.323 7.771 8.280 -1.387 0.000 0.550 297 T N -4.451 110.162 114.554 0.098 0.000 2.840 297 T HA 0.169 nan 4.350 nan 0.000 0.317 297 T C -2.259 172.472 174.700 0.051 0.000 1.401 297 T CA -1.287 60.863 62.100 0.084 0.000 1.028 297 T CB 2.546 71.453 68.868 0.065 0.000 1.317 297 T HN -0.773 7.409 8.240 0.019 0.069 0.495 298 A N 1.795 124.626 122.820 0.017 0.000 2.387 298 A HA 0.392 nan 4.320 nan 0.000 0.234 298 A C -0.534 176.996 177.584 -0.090 0.000 1.253 298 A CA -0.148 51.837 52.037 -0.086 0.000 0.894 298 A CB 0.878 19.700 19.000 -0.298 0.000 0.963 298 A HN 0.536 8.695 8.150 0.014 0.000 0.508 299 K N -1.103 119.275 120.400 -0.037 0.000 2.132 299 K HA 0.127 nan 4.320 nan 0.000 0.241 299 K C -1.147 175.474 176.600 0.036 0.000 1.000 299 K CA -1.032 55.274 56.287 0.031 0.000 0.911 299 K CB 1.257 33.786 32.500 0.048 0.000 1.093 299 K HN -0.489 7.672 8.250 -0.025 0.073 0.460 300 R N -0.802 119.732 120.500 0.056 0.000 2.295 300 R HA 0.452 nan 4.340 nan 0.000 0.324 300 R C -2.246 174.128 176.300 0.124 0.000 0.968 300 R CA -3.401 52.743 56.100 0.074 0.000 0.837 300 R CB 0.822 31.165 30.300 0.072 0.000 1.133 300 R HN 0.468 8.773 8.270 0.059 0.000 0.450 301 P HA 0.126 nan 4.420 nan 0.000 0.271 301 P C -1.782 175.648 177.300 0.216 0.000 1.220 301 P CA -0.375 62.813 63.100 0.145 0.000 0.768 301 P CB 0.255 32.026 31.700 0.118 0.000 0.848 302 F N 5.054 125.122 119.950 0.196 0.000 2.388 302 F HA 0.339 nan 4.527 nan 0.000 0.358 302 F C -0.850 175.208 175.800 0.430 0.000 1.122 302 F CA -1.300 56.873 58.000 0.289 0.000 1.056 302 F CB 1.957 41.164 39.000 0.344 0.000 1.155 302 F HN 0.334 8.770 8.300 0.441 0.129 0.461 303 V N 8.408 128.317 119.914 -0.008 0.000 2.743 303 V HA 0.392 nan 4.120 nan 0.000 0.301 303 V C -1.009 175.100 176.094 0.026 0.000 1.057 303 V CA -1.032 61.329 62.300 0.102 0.000 1.006 303 V CB 0.758 32.583 31.823 0.004 0.000 1.024 303 V HN 0.983 8.942 8.190 -0.386 0.000 0.473 304 K N 2.381 122.808 120.400 0.045 0.000 2.637 304 K HA 0.522 nan 4.320 nan 0.000 0.248 304 K C -2.180 174.334 176.600 -0.143 0.000 0.971 304 K CA -0.790 55.454 56.287 -0.073 0.000 0.858 304 K CB 2.582 34.975 32.500 -0.178 0.000 1.170 304 K HN -0.119 8.208 8.250 0.128 0.000 0.443 305 L N 4.827 125.893 121.223 -0.262 0.000 2.305 305 L HA 0.427 nan 4.340 nan 0.000 0.284 305 L C -2.390 174.309 176.870 -0.284 0.000 1.013 305 L CA -1.571 53.048 54.840 -0.368 0.000 0.819 305 L CB 2.836 44.486 42.059 -0.681 0.000 1.227 305 L HN 1.014 8.977 8.230 -0.258 0.112 0.417 306 N N 6.973 125.559 118.700 -0.190 0.000 2.415 306 N HA 0.151 nan 4.740 nan 0.000 0.246 306 N C 0.461 175.900 175.510 -0.118 0.000 1.078 306 N CA -0.030 52.950 53.050 -0.117 0.000 0.942 306 N CB 1.323 39.777 38.487 -0.054 0.000 1.140 306 N HN -0.064 8.216 8.380 -0.166 0.000 0.501 307 V N 4.613 124.453 119.914 -0.122 0.000 2.867 307 V HA -0.425 nan 4.120 nan 0.000 0.260 307 V C 0.835 176.972 176.094 0.072 0.000 1.099 307 V CA 3.053 65.319 62.300 -0.056 0.000 1.122 307 V CB -1.261 30.578 31.823 0.026 0.000 0.708 307 V HN 0.229 8.355 8.190 -0.106 0.000 0.490 308 E N -2.572 117.651 120.200 0.039 0.000 2.190 308 E HA -0.128 nan 4.350 nan 0.000 0.191 308 E C 1.050 177.678 176.600 0.046 0.000 0.978 308 E CA 2.064 58.494 56.400 0.050 0.000 0.839 308 E CB 0.008 29.730 29.700 0.036 0.000 0.787 308 E HN 0.053 8.360 8.360 0.010 0.059 0.473 309 T N -7.429 107.145 114.554 0.033 0.000 2.990 309 T HA 0.199 nan 4.350 nan 0.000 0.250 309 T C 0.098 174.823 174.700 0.043 0.000 1.041 309 T CA -0.478 61.642 62.100 0.032 0.000 1.010 309 T CB 1.322 70.202 68.868 0.020 0.000 1.003 309 T HN -0.412 8.070 8.240 0.017 -0.232 0.499 310 D N 0.490 120.920 120.400 0.051 0.000 2.737 310 D HA -0.376 nan 4.640 nan 0.000 0.243 310 D C -1.420 174.905 176.300 0.043 0.000 1.109 310 D CA 1.382 55.434 54.000 0.085 0.000 0.702 310 D CB -1.600 39.279 40.800 0.131 0.000 1.068 310 D HN 0.337 8.691 8.370 0.035 0.037 0.432 311 T N -7.980 106.570 114.554 -0.008 0.000 2.907 311 T HA 0.469 nan 4.350 nan 0.000 0.292 311 T C -2.443 172.217 174.700 -0.066 0.000 1.043 311 T CA -2.640 59.452 62.100 -0.014 0.000 1.003 311 T CB 3.908 72.779 68.868 0.004 0.000 1.084 311 T HN -0.793 7.428 8.240 -0.032 0.000 0.483 312 A N 0.449 123.239 122.820 -0.049 0.000 2.386 312 A HA 0.749 nan 4.320 nan 0.000 0.311 312 A C -2.190 175.414 177.584 0.032 0.000 1.068 312 A CA -1.529 50.463 52.037 -0.075 0.000 0.743 312 A CB 2.684 21.588 19.000 -0.160 0.000 1.258 312 A HN 0.328 8.471 8.150 -0.013 0.000 0.429 313 E N 1.361 121.629 120.200 0.112 0.000 2.278 313 E HA 0.718 nan 4.350 nan 0.000 0.272 313 E C -2.147 174.683 176.600 0.384 0.000 0.890 313 E CA -0.772 55.768 56.400 0.232 0.000 0.770 313 E CB 4.430 34.338 29.700 0.348 0.000 1.212 313 E HN -0.169 8.246 8.360 0.092 0.000 0.415 314 I N 3.626 124.310 120.570 0.189 0.000 2.569 314 I HA 0.647 nan 4.170 nan 0.000 0.296 314 I C -1.878 174.104 176.117 -0.225 0.000 1.028 314 I CA -1.300 60.111 61.300 0.185 0.000 1.082 314 I CB 3.064 41.138 38.000 0.123 0.000 1.264 314 I HN 1.035 9.185 8.210 0.067 0.100 0.429 315 R N 1.422 121.700 120.500 -0.370 0.000 2.594 315 R HA 0.269 nan 4.340 nan 0.000 0.265 315 R C -1.501 174.603 176.300 -0.327 0.000 1.070 315 R CA -1.517 54.142 56.100 -0.735 0.000 0.909 315 R CB 3.666 32.951 30.300 -1.692 0.000 1.243 315 R HN 0.037 8.382 8.270 0.125 0.000 0.455 316 L N 2.375 123.494 121.223 -0.175 0.000 2.514 316 L HA -0.089 nan 4.340 nan 0.000 0.280 316 L C -0.193 176.708 176.870 0.051 0.000 1.223 316 L CA 0.891 55.728 54.840 -0.005 0.000 0.864 316 L CB 0.179 42.230 42.059 -0.014 0.000 1.118 316 L HN 0.484 8.587 8.230 -0.211 0.000 0.494 317 M N 0.726 120.404 119.600 0.131 0.000 2.238 317 M HA -0.195 nan 4.480 nan 0.000 0.350 317 M C 0.111 176.418 176.300 0.010 0.000 1.321 317 M CA 1.155 56.497 55.300 0.070 0.000 1.097 317 M CB 0.371 32.973 32.600 0.003 0.000 1.713 317 M HN 0.094 8.476 8.290 0.154 0.000 0.455 318 c N 4.480 123.070 118.600 -0.017 0.000 2.539 318 c HA 0.033 nan 4.570 nan 0.000 0.268 318 c C 0.458 174.504 174.090 -0.075 0.000 1.395 318 c CA -0.064 56.250 56.329 -0.025 0.000 1.757 318 c CB -1.057 41.442 42.510 -0.018 0.000 1.851 318 c HN 0.215 8.438 8.230 -0.011 0.000 0.545 319 T N 1.659 116.120 114.554 -0.154 0.000 2.905 319 T HA -0.144 nan 4.350 nan 0.000 0.299 319 T C 1.349 175.835 174.700 -0.357 0.000 1.024 319 T CA 1.526 63.474 62.100 -0.253 0.000 1.151 319 T CB 0.454 69.110 68.868 -0.354 0.000 0.987 319 T HN -0.244 7.856 8.240 -0.163 0.043 0.535 320 K N 4.745 124.906 120.400 -0.397 0.000 2.360 320 K HA -0.187 nan 4.320 nan 0.000 0.201 320 K C 0.965 176.939 176.600 -1.043 0.000 1.046 320 K CA 1.786 57.697 56.287 -0.627 0.000 0.945 320 K CB -0.063 32.231 32.500 -0.344 0.000 0.750 320 K HN 0.195 8.180 8.250 -0.289 0.091 0.464 321 T N 3.059 117.186 114.554 -0.712 0.000 3.176 321 T HA 0.017 nan 4.350 nan 0.000 0.301 321 T C -0.756 173.572 174.700 -0.620 0.000 1.115 321 T CA 0.373 62.083 62.100 -0.650 0.000 1.027 321 T CB -1.511 67.013 68.868 -0.573 0.000 1.063 321 T HN -0.575 7.288 8.240 -0.542 0.053 0.669 322 Y N 4.767 124.913 120.300 -0.258 0.000 2.511 322 Y HA -0.166 nan 4.550 nan 0.000 0.332 322 Y C 0.396 176.145 175.900 -0.251 0.000 1.177 322 Y CA -0.825 57.133 58.100 -0.236 0.000 1.422 322 Y CB 0.155 38.489 38.460 -0.209 0.000 1.271 322 Y HN -0.385 7.351 8.280 -0.906 0.000 0.550 323 L N 1.050 122.230 121.223 -0.072 0.000 2.556 323 L HA -0.025 nan 4.340 nan 0.000 0.226 323 L C -0.073 176.769 176.870 -0.046 0.000 1.089 323 L CA 0.187 54.968 54.840 -0.098 0.000 0.864 323 L CB 0.605 42.597 42.059 -0.112 0.000 1.067 323 L HN 0.194 8.410 8.230 -0.023 0.000 0.477 324 D N -1.021 119.356 120.400 -0.038 0.000 2.398 324 D HA -0.032 nan 4.640 nan 0.000 0.247 324 D C -1.608 174.649 176.300 -0.073 0.000 1.227 324 D CA 0.513 54.485 54.000 -0.046 0.000 0.980 324 D CB 2.917 43.690 40.800 -0.044 0.000 1.106 324 D HN -0.803 7.551 8.370 -0.026 0.000 0.493 325 T N 0.680 115.191 114.554 -0.071 0.000 2.991 325 T HA 0.330 nan 4.350 nan 0.000 0.303 325 T C -2.382 172.281 174.700 -0.062 0.000 1.015 325 T CA -2.729 59.319 62.100 -0.085 0.000 1.007 325 T CB 1.873 70.693 68.868 -0.080 0.000 1.034 325 T HN -0.208 7.996 8.240 -0.060 0.000 0.446 326 P HA 0.518 nan 4.420 nan 0.000 0.274 326 P C -1.724 175.417 177.300 -0.265 0.000 1.256 326 P CA -0.672 62.366 63.100 -0.104 0.000 0.795 326 P CB 0.946 32.658 31.700 0.021 0.000 1.038 327 R N -2.830 117.345 120.500 -0.542 0.000 2.752 327 R HA 0.505 nan 4.340 nan 0.000 0.271 327 R C -2.837 172.794 176.300 -1.115 0.000 1.026 327 R CA -2.242 53.363 56.100 -0.825 0.000 0.901 327 R CB 1.058 31.134 30.300 -0.373 0.000 1.243 327 R HN 0.262 8.242 8.270 -0.485 0.000 0.463 328 P HA 0.270 nan 4.420 nan 0.000 0.336 328 P C -1.641 175.512 177.300 -0.245 0.000 1.288 328 P CA -1.239 61.444 63.100 -0.696 0.000 0.766 328 P CB 1.172 32.618 31.700 -0.423 0.000 1.461 329 D N -1.644 118.703 120.400 -0.088 0.000 2.400 329 D HA -0.121 nan 4.640 nan 0.000 0.238 329 D C 0.199 176.572 176.300 0.122 0.000 1.157 329 D CA 0.364 54.363 54.000 -0.002 0.000 0.889 329 D CB 0.628 41.436 40.800 0.014 0.000 1.199 329 D HN 0.026 8.355 8.370 -0.069 0.000 0.436 330 D N -1.045 119.395 120.400 0.067 0.000 2.372 330 D HA -0.119 nan 4.640 nan 0.000 0.243 330 D C 1.266 177.558 176.300 -0.014 0.000 1.121 330 D CA 0.768 54.741 54.000 -0.044 0.000 0.898 330 D CB 0.161 40.794 40.800 -0.280 0.000 1.202 330 D HN 0.053 8.421 8.370 -0.003 0.000 0.428 331 G N 2.377 111.102 108.800 -0.124 0.000 2.189 331 G HA2 -0.429 nan 3.960 nan 0.000 0.267 331 G HA3 -0.429 nan 3.960 nan 0.000 0.267 331 G C 0.317 175.319 174.900 0.169 0.000 0.975 331 G CA 1.584 46.695 45.100 0.018 0.000 0.644 331 G HN 0.304 8.146 8.290 -0.746 0.000 0.537 332 S N 0.794 116.658 115.700 0.274 0.000 2.461 332 S HA -0.087 nan 4.470 nan 0.000 0.228 332 S C 0.171 174.838 174.600 0.111 0.000 1.005 332 S CA 2.424 60.713 58.200 0.149 0.000 0.942 332 S CB 0.671 63.935 63.200 0.107 0.000 0.776 332 S HN -0.496 8.017 8.310 0.460 0.073 0.514 333 I N 2.991 123.637 120.570 0.128 0.000 2.311 333 I HA -0.161 nan 4.170 nan 0.000 0.297 333 I C -0.968 175.192 176.117 0.071 0.000 1.131 333 I CA -0.276 61.047 61.300 0.039 0.000 1.289 333 I CB -0.521 37.433 38.000 -0.076 0.000 1.446 333 I HN -0.503 7.869 8.210 0.319 0.030 0.524 334 A N 7.701 130.550 122.820 0.047 0.000 2.425 334 A HA 0.035 nan 4.320 nan 0.000 0.242 334 A C 0.178 177.775 177.584 0.023 0.000 1.077 334 A CA 0.440 52.499 52.037 0.036 0.000 0.781 334 A CB 0.200 19.215 19.000 0.025 0.000 1.020 334 A HN 0.047 8.222 8.150 0.041 0.000 0.494 335 G N 0.302 109.112 108.800 0.017 0.000 2.462 335 G HA2 -0.161 nan 3.960 nan 0.000 0.685 335 G HA3 -0.161 nan 3.960 nan 0.000 0.685 335 G C -2.582 172.321 174.900 0.004 0.000 1.295 335 G CA -0.765 44.338 45.100 0.006 0.000 0.941 335 G HN -0.053 8.249 8.290 0.019 0.000 0.554 336 P HA 0.201 nan 4.420 nan 0.000 0.268 336 P C 1.344 178.639 177.300 -0.009 0.000 1.208 336 P CA -0.581 62.513 63.100 -0.009 0.000 0.777 336 P CB 0.674 32.364 31.700 -0.017 0.000 0.875 337 c N 0.928 119.522 118.600 -0.010 0.000 2.382 337 c HA -0.479 nan 4.570 nan 0.000 0.274 337 c C 1.576 175.652 174.090 -0.024 0.000 1.180 337 c CA 3.394 59.716 56.329 -0.011 0.000 1.799 337 c CB -0.472 42.027 42.510 -0.018 0.000 2.094 337 c HN 0.791 9.015 8.230 -0.010 0.000 0.468 338 E N -1.563 118.610 120.200 -0.045 0.000 2.526 338 E HA -0.139 nan 4.350 nan 0.000 0.198 338 E C -1.006 175.567 176.600 -0.045 0.000 1.091 338 E CA 0.546 56.907 56.400 -0.064 0.000 0.880 338 E CB -1.024 28.628 29.700 -0.081 0.000 0.873 338 E HN 0.222 8.513 8.360 -0.041 0.045 0.527 339 S N 1.007 116.692 115.700 -0.025 0.000 2.457 339 S HA 0.087 nan 4.470 nan 0.000 0.289 339 S C -0.503 174.090 174.600 -0.012 0.000 1.163 339 S CA -0.109 58.079 58.200 -0.020 0.000 1.078 339 S CB 0.755 63.948 63.200 -0.013 0.000 0.987 339 S HN -0.175 8.031 8.310 -0.016 0.094 0.482 340 N N 4.877 123.571 118.700 -0.010 0.000 2.216 340 N HA -0.160 nan 4.740 nan 0.000 0.183 340 N C 0.838 176.352 175.510 0.005 0.000 1.017 340 N CA 1.500 54.555 53.050 0.008 0.000 0.861 340 N CB 0.338 38.845 38.487 0.033 0.000 0.986 340 N HN 0.512 8.880 8.380 -0.020 0.000 0.428 341 G N -0.785 108.015 108.800 0.000 0.000 2.498 341 G HA2 -0.356 nan 3.960 nan 0.000 0.251 341 G HA3 -0.356 nan 3.960 nan 0.000 0.251 341 G C -1.274 173.628 174.900 0.005 0.000 1.170 341 G CA -0.162 44.942 45.100 0.007 0.000 0.944 341 G HN -0.229 8.057 8.290 -0.007 0.000 0.567 342 D N 3.494 123.902 120.400 0.012 0.000 2.313 342 D HA 0.206 nan 4.640 nan 0.000 0.247 342 D C 0.204 176.444 176.300 -0.101 0.000 1.094 342 D CA -0.770 53.150 54.000 -0.132 0.000 0.925 342 D CB 1.328 41.915 40.800 -0.354 0.000 1.188 342 D HN 0.089 8.511 8.370 0.086 0.000 0.430 343 K N 1.098 121.395 120.400 -0.171 0.000 2.032 343 K HA -0.299 nan 4.320 nan 0.000 0.209 343 K C -0.577 176.018 176.600 -0.009 0.000 1.048 343 K CA 1.940 58.184 56.287 -0.072 0.000 0.927 343 K CB 0.412 32.862 32.500 -0.083 0.000 0.712 343 K HN 0.249 8.373 8.250 -0.210 0.000 0.441 344 W N -5.570 115.684 121.300 -0.077 0.000 6.199 344 W HA -0.239 nan 4.660 nan 0.000 0.416 344 W C -1.542 174.918 176.519 -0.100 0.000 1.636 344 W CA -0.659 56.633 57.345 -0.089 0.000 1.040 344 W CB -1.771 27.625 29.460 -0.105 0.000 2.854 344 W HN -0.589 7.242 8.180 -0.583 0.000 1.467 345 L N 0.439 121.664 121.223 0.004 0.000 2.878 345 L HA -0.382 nan 4.340 nan 0.000 0.285 345 L C -0.254 176.607 176.870 -0.015 0.000 1.090 345 L CA 1.123 55.938 54.840 -0.042 0.000 1.030 345 L CB -0.915 41.104 42.059 -0.067 0.000 1.431 345 L HN -0.484 7.698 8.230 -0.081 0.000 0.456 346 G N 4.549 113.319 108.800 -0.051 0.000 2.347 346 G HA2 -0.145 nan 3.960 nan 0.000 0.477 346 G HA3 -0.145 nan 3.960 nan 0.000 0.477 346 G C -2.679 172.190 174.900 -0.052 0.000 1.349 346 G CA -0.737 44.338 45.100 -0.042 0.000 1.000 346 G HN 0.730 8.876 8.290 -0.095 0.087 0.605 347 G N -3.458 105.316 108.800 -0.044 0.000 2.548 347 G HA2 0.750 nan 3.960 nan 0.000 0.301 347 G HA3 0.750 nan 3.960 nan 0.000 0.301 347 G C -2.919 171.955 174.900 -0.043 0.000 1.349 347 G CA -0.316 44.754 45.100 -0.051 0.000 0.792 347 G HN -0.209 8.065 8.290 -0.026 0.000 0.481 348 I N -2.394 118.131 120.570 -0.075 0.000 2.947 348 I HA 0.279 nan 4.170 nan 0.000 0.301 348 I C -2.946 173.036 176.117 -0.225 0.000 1.453 348 I CA -0.984 60.238 61.300 -0.130 0.000 0.984 348 I CB 3.111 41.079 38.000 -0.053 0.000 1.333 348 I HN 0.250 8.613 8.210 -0.076 -0.199 0.475 349 K N 3.421 123.527 120.400 -0.490 0.000 2.185 349 K HA 0.149 nan 4.320 nan 0.000 0.271 349 K C -0.652 175.907 176.600 -0.067 0.000 1.013 349 K CA 0.194 56.272 56.287 -0.348 0.000 0.943 349 K CB 1.526 33.669 32.500 -0.595 0.000 0.998 349 K HN 0.374 8.127 8.250 -0.829 0.000 0.468 350 G N -0.349 108.474 108.800 0.038 0.000 2.620 350 G HA2 0.302 nan 3.960 nan 0.000 0.301 350 G HA3 0.302 nan 3.960 nan 0.000 0.301 350 G C -1.816 173.193 174.900 0.182 0.000 1.347 350 G CA -0.887 44.285 45.100 0.120 0.000 0.971 350 G HN 0.012 8.324 8.290 0.037 0.000 0.488 351 G N 0.265 109.179 108.800 0.190 0.000 2.390 351 G HA2 0.033 nan 3.960 nan 0.000 0.270 351 G HA3 0.033 nan 3.960 nan 0.000 0.270 351 G C -2.273 172.776 174.900 0.249 0.000 1.211 351 G CA -0.380 44.835 45.100 0.191 0.000 0.842 351 G HN -0.145 8.245 8.290 0.168 0.000 0.519 352 F N 3.690 123.655 119.950 0.026 0.000 2.557 352 F HA 0.487 nan 4.527 nan 0.000 0.316 352 F C -2.403 173.340 175.800 -0.096 0.000 1.141 352 F CA -1.978 55.951 58.000 -0.119 0.000 0.922 352 F CB 2.763 41.689 39.000 -0.123 0.000 1.194 352 F HN -0.249 8.194 8.300 0.237 0.000 0.443 353 V N 6.762 126.303 119.914 -0.621 0.000 2.851 353 V HA 0.397 nan 4.120 nan 0.000 0.307 353 V C -2.073 173.756 176.094 -0.441 0.000 1.129 353 V CA -1.495 60.510 62.300 -0.492 0.000 0.932 353 V CB 4.606 36.369 31.823 -0.101 0.000 1.024 353 V HN 0.329 8.267 8.190 -0.420 0.000 0.426 354 H N 7.106 126.008 119.070 -0.279 0.000 2.505 354 H HA 0.521 nan 4.556 nan 0.000 0.355 354 H C -1.203 174.197 175.328 0.121 0.000 1.179 354 H CA -0.500 55.517 56.048 -0.051 0.000 1.343 354 H CB 1.317 31.043 29.762 -0.060 0.000 1.501 354 H HN 0.277 8.469 8.280 -0.147 0.000 0.569 355 Q N 1.989 122.006 119.800 0.362 0.000 2.771 355 Q HA 0.216 nan 4.340 nan 0.000 0.247 355 Q C -1.288 174.875 176.000 0.272 0.000 0.986 355 Q CA -1.396 54.604 55.803 0.328 0.000 0.713 355 Q CB 1.236 30.292 28.738 0.529 0.000 1.241 355 Q HN 0.796 9.210 8.270 0.380 0.083 0.488 356 R N 6.407 127.021 120.500 0.190 0.000 2.288 356 R HA 0.152 nan 4.340 nan 0.000 0.330 356 R C -0.512 175.856 176.300 0.113 0.000 1.069 356 R CA 0.474 56.657 56.100 0.138 0.000 0.941 356 R CB 0.080 30.432 30.300 0.086 0.000 0.998 356 R HN 0.008 8.378 8.270 0.167 0.000 0.452 357 M N 5.633 125.300 119.600 0.112 0.000 2.792 357 M HA 0.257 nan 4.480 nan 0.000 0.294 357 M C -0.111 176.222 176.300 0.054 0.000 1.215 357 M CA -0.375 54.973 55.300 0.081 0.000 0.883 357 M CB 1.726 34.375 32.600 0.082 0.000 1.620 357 M HN 0.519 8.886 8.290 0.128 0.000 0.511 358 A N 0.501 123.342 122.820 0.036 0.000 1.841 358 A HA -0.082 nan 4.320 nan 0.000 0.214 358 A C 0.576 178.175 177.584 0.024 0.000 1.195 358 A CA 2.503 54.555 52.037 0.024 0.000 0.611 358 A CB -0.510 18.498 19.000 0.014 0.000 0.835 358 A HN 0.583 8.752 8.150 0.032 0.000 0.443 359 S N -2.443 113.270 115.700 0.022 0.000 2.575 359 S HA -0.007 nan 4.470 nan 0.000 0.215 359 S C -0.861 173.758 174.600 0.033 0.000 0.966 359 S CA 0.273 58.486 58.200 0.021 0.000 0.911 359 S CB 0.696 63.903 63.200 0.011 0.000 0.780 359 S HN 0.037 8.358 8.310 0.018 0.000 0.514 360 K N -2.876 117.554 120.400 0.050 0.000 2.571 360 K HA 0.206 nan 4.320 nan 0.000 0.289 360 K C -2.872 173.803 176.600 0.126 0.000 1.028 360 K CA -0.958 55.376 56.287 0.078 0.000 0.895 360 K CB 2.087 34.626 32.500 0.066 0.000 1.534 360 K HN -0.833 7.284 8.250 0.051 0.164 0.421 361 I N -0.453 120.221 120.570 0.173 0.000 2.647 361 I HA 0.610 nan 4.170 nan 0.000 0.295 361 I C -2.152 174.153 176.117 0.313 0.000 1.078 361 I CA -2.469 58.968 61.300 0.230 0.000 1.048 361 I CB 4.030 42.148 38.000 0.197 0.000 1.239 361 I HN 0.299 8.920 8.210 0.164 -0.312 0.421 362 G N 4.720 113.737 108.800 0.361 0.000 2.461 362 G HA2 0.677 nan 3.960 nan 0.000 0.323 362 G HA3 0.677 nan 3.960 nan 0.000 0.323 362 G C -2.594 172.370 174.900 0.106 0.000 1.229 362 G CA -1.170 44.063 45.100 0.221 0.000 0.941 362 G HN 0.602 8.995 8.290 0.361 0.113 0.477 363 R N 3.152 123.566 120.500 -0.143 0.000 2.534 363 R HA 0.627 nan 4.340 nan 0.000 0.301 363 R C -1.527 174.549 176.300 -0.372 0.000 0.961 363 R CA -1.330 54.685 56.100 -0.143 0.000 0.871 363 R CB 3.553 33.911 30.300 0.098 0.000 1.170 363 R HN -0.341 7.736 8.270 -0.322 0.000 0.446 364 W N 3.255 124.315 121.300 -0.400 0.000 2.475 364 W HA 0.365 nan 4.660 nan 0.000 0.317 364 W C -0.788 175.568 176.519 -0.272 0.000 1.046 364 W CA -1.227 55.944 57.345 -0.289 0.000 1.215 364 W CB 1.466 30.730 29.460 -0.327 0.000 1.335 364 W HN 1.004 9.005 8.180 -0.110 0.113 0.471 365 Y N 2.709 123.128 120.300 0.199 0.000 2.509 365 Y HA 0.550 nan 4.550 nan 0.000 0.341 365 Y C -0.764 175.247 175.900 0.185 0.000 1.038 365 Y CA -1.821 56.390 58.100 0.185 0.000 1.089 365 Y CB 3.502 42.001 38.460 0.066 0.000 1.241 365 Y HN 0.960 9.361 8.280 0.390 0.113 0.468 366 S N 0.774 116.665 115.700 0.317 0.000 2.549 366 S HA 0.843 nan 4.470 nan 0.000 0.280 366 S C -1.275 173.436 174.600 0.185 0.000 1.109 366 S CA -1.160 57.179 58.200 0.232 0.000 0.905 366 S CB 3.050 66.330 63.200 0.133 0.000 1.081 366 S HN 0.010 8.508 8.310 0.313 0.000 0.477 367 R N -1.459 119.143 120.500 0.170 0.000 2.764 367 R HA 0.585 nan 4.340 nan 0.000 0.270 367 R C -1.076 175.279 176.300 0.091 0.000 1.014 367 R CA -1.635 54.523 56.100 0.097 0.000 0.904 367 R CB 3.480 33.793 30.300 0.022 0.000 1.236 367 R HN 0.873 9.267 8.270 0.207 0.000 0.466 368 T N -3.185 111.400 114.554 0.051 0.000 2.918 368 T HA 0.191 nan 4.350 nan 0.000 0.302 368 T C 1.751 176.474 174.700 0.038 0.000 1.045 368 T CA -0.813 61.313 62.100 0.043 0.000 1.114 368 T CB 0.609 69.480 68.868 0.006 0.000 0.965 368 T HN 0.479 8.736 8.240 0.027 0.000 0.540 369 M N 2.493 122.117 119.600 0.039 0.000 2.067 369 M HA -0.293 nan 4.480 nan 0.000 0.260 369 M C 0.967 177.273 176.300 0.009 0.000 1.069 369 M CA 3.598 58.916 55.300 0.031 0.000 1.117 369 M CB 0.281 32.897 32.600 0.026 0.000 1.334 369 M HN -0.167 8.019 8.290 0.045 0.131 0.407 370 S N -2.060 113.641 115.700 0.001 0.000 2.560 370 S HA -0.126 nan 4.470 nan 0.000 0.284 370 S C 0.084 174.659 174.600 -0.042 0.000 1.327 370 S CA 0.606 58.796 58.200 -0.017 0.000 1.055 370 S CB 1.215 64.406 63.200 -0.015 0.000 0.868 370 S HN -0.482 7.835 8.310 0.011 0.000 0.506 371 K N 3.141 123.504 120.400 -0.062 0.000 2.361 371 K HA 0.134 nan 4.320 nan 0.000 0.194 371 K C 0.720 177.244 176.600 -0.128 0.000 1.032 371 K CA 1.635 57.854 56.287 -0.112 0.000 1.048 371 K CB 0.526 32.939 32.500 -0.144 0.000 0.842 371 K HN 0.377 8.597 8.250 -0.050 0.000 0.526 372 T N -6.606 107.904 114.554 -0.074 0.000 2.964 372 T HA 0.226 nan 4.350 nan 0.000 0.249 372 T C 0.337 175.011 174.700 -0.043 0.000 1.000 372 T CA -0.140 61.936 62.100 -0.040 0.000 0.992 372 T CB 0.452 69.321 68.868 0.002 0.000 1.087 372 T HN -0.258 7.949 8.240 -0.055 0.000 0.489 373 N N 1.669 120.339 118.700 -0.051 0.000 2.619 373 N HA 0.325 nan 4.740 nan 0.000 0.294 373 N C -1.693 173.757 175.510 -0.101 0.000 1.279 373 N CA -1.782 51.226 53.050 -0.070 0.000 0.867 373 N CB 2.055 40.523 38.487 -0.031 0.000 1.329 373 N HN -0.603 7.751 8.380 -0.045 0.000 0.557 374 R N -0.267 120.139 120.500 -0.157 0.000 2.978 374 R HA 0.137 nan 4.340 nan 0.000 0.298 374 R C -1.283 175.018 176.300 0.002 0.000 1.296 374 R CA -0.524 55.454 56.100 -0.204 0.000 1.181 374 R CB -0.217 29.651 30.300 -0.719 0.000 1.348 374 R HN 0.394 8.571 8.270 -0.156 0.000 0.585 375 M N 0.077 119.693 119.600 0.027 0.000 2.113 375 M HA 0.406 nan 4.480 nan 0.000 0.352 375 M C -0.215 176.122 176.300 0.063 0.000 1.170 375 M CA -1.411 53.931 55.300 0.071 0.000 1.053 375 M CB 0.098 32.729 32.600 0.052 0.000 1.601 375 M HN -0.215 7.983 8.290 -0.005 0.089 0.459 376 G N 4.697 113.547 108.800 0.083 0.000 2.781 376 G HA2 -0.337 nan 3.960 nan 0.000 0.683 376 G HA3 -0.337 nan 3.960 nan 0.000 0.683 376 G C -2.129 172.813 174.900 0.071 0.000 1.390 376 G CA -0.343 44.795 45.100 0.064 0.000 0.850 376 G HN 0.536 8.892 8.290 0.110 0.000 0.557 377 M N 1.667 121.295 119.600 0.047 0.000 2.294 377 M HA 0.400 nan 4.480 nan 0.000 0.280 377 M C -2.854 173.440 176.300 -0.009 0.000 1.085 377 M CA -0.453 54.871 55.300 0.040 0.000 0.969 377 M CB 3.539 36.169 32.600 0.049 0.000 1.770 377 M HN 0.329 8.544 8.290 0.029 0.092 0.485 378 E N 4.476 124.689 120.200 0.022 0.000 2.343 378 E HA 0.893 nan 4.350 nan 0.000 0.270 378 E C -3.104 173.515 176.600 0.031 0.000 0.895 378 E CA -1.907 54.471 56.400 -0.035 0.000 0.767 378 E CB 4.589 34.260 29.700 -0.049 0.000 1.248 378 E HN 0.810 9.217 8.360 0.078 0.000 0.440 379 L N 0.911 122.075 121.223 -0.097 0.000 2.362 379 L HA 0.844 nan 4.340 nan 0.000 0.271 379 L C -2.522 174.282 176.870 -0.110 0.000 1.002 379 L CA -1.262 53.599 54.840 0.034 0.000 0.818 379 L CB 3.191 45.235 42.059 -0.025 0.000 1.298 379 L HN 0.216 8.322 8.230 -0.207 0.000 0.420 380 Y N 1.946 122.235 120.300 -0.019 0.000 2.693 380 Y HA 0.800 nan 4.550 nan 0.000 0.331 380 Y C -1.788 173.939 175.900 -0.288 0.000 1.092 380 Y CA -2.133 55.891 58.100 -0.127 0.000 1.131 380 Y CB 3.212 41.599 38.460 -0.121 0.000 1.318 380 Y HN 0.819 9.287 8.280 0.525 0.128 0.510 381 V N -0.695 119.053 119.914 -0.276 0.000 3.232 381 V HA 0.746 nan 4.120 nan 0.000 0.303 381 V C -2.783 173.015 176.094 -0.493 0.000 1.311 381 V CA -1.450 60.434 62.300 -0.693 0.000 1.061 381 V CB 4.749 35.592 31.823 -1.634 0.000 1.085 381 V HN 0.721 8.827 8.190 -0.141 0.000 0.447 382 R N 2.246 122.363 120.500 -0.638 0.000 3.262 382 R HA 0.250 nan 4.340 nan 0.000 0.270 382 R C -2.469 173.538 176.300 -0.488 0.000 1.147 382 R CA 0.809 56.656 56.100 -0.421 0.000 1.189 382 R CB 3.040 33.218 30.300 -0.202 0.000 1.271 382 R HN -0.035 7.741 8.270 -0.823 0.000 0.447 383 Y N 3.249 123.503 120.300 -0.077 0.000 2.309 383 Y HA 0.231 nan 4.550 nan 0.000 0.327 383 Y C -0.013 175.883 175.900 -0.007 0.000 1.172 383 Y CA 0.528 58.611 58.100 -0.029 0.000 1.280 383 Y CB 0.368 38.819 38.460 -0.015 0.000 1.234 383 Y HN 0.110 8.267 8.280 -0.204 0.000 0.512 384 D N 0.327 120.809 120.400 0.136 0.000 3.395 384 D HA -0.435 nan 4.640 nan 0.000 0.238 384 D C 0.365 176.680 176.300 0.024 0.000 1.741 384 D CA 1.178 55.227 54.000 0.082 0.000 1.135 384 D CB -0.151 40.701 40.800 0.086 0.000 0.767 384 D HN 0.651 9.014 8.370 0.157 0.101 0.934 385 G N -0.926 107.879 108.800 0.009 0.000 2.796 385 G HA2 -0.416 nan 3.960 nan 0.000 0.226 385 G HA3 -0.416 nan 3.960 nan 0.000 0.226 385 G C -2.194 172.674 174.900 -0.052 0.000 1.381 385 G CA -0.325 44.762 45.100 -0.022 0.000 0.867 385 G HN 0.170 8.471 8.290 0.019 0.000 0.552 386 D N -0.458 119.897 120.400 -0.074 0.000 2.471 386 D HA 0.563 nan 4.640 nan 0.000 0.245 386 D C -0.945 175.254 176.300 -0.168 0.000 1.116 386 D CA -3.636 50.290 54.000 -0.124 0.000 0.853 386 D CB 1.257 42.018 40.800 -0.064 0.000 1.123 386 D HN -0.599 7.918 8.370 -0.058 -0.182 0.540 387 P HA -0.244 nan 4.420 nan 0.000 0.218 387 P C 0.801 178.030 177.300 -0.118 0.000 1.150 387 P CA 2.365 65.161 63.100 -0.508 0.000 0.841 387 P CB 0.021 30.860 31.700 -1.436 0.000 0.784 388 W N -3.530 117.620 121.300 -0.250 0.000 2.409 388 W HA -0.114 nan 4.660 nan 0.000 0.299 388 W C 1.970 178.434 176.519 -0.092 0.000 1.203 388 W CA 2.373 59.642 57.345 -0.127 0.000 1.298 388 W CB -0.727 28.694 29.460 -0.065 0.000 1.127 388 W HN -0.174 8.200 8.180 -0.071 -0.237 0.528 389 T N -7.034 107.603 114.554 0.138 0.000 3.023 389 T HA 0.018 nan 4.350 nan 0.000 0.249 389 T C 0.236 174.938 174.700 0.003 0.000 1.050 389 T CA 0.208 62.343 62.100 0.058 0.000 1.088 389 T CB 1.112 70.014 68.868 0.058 0.000 0.946 389 T HN -0.622 7.688 8.240 0.115 0.000 0.480 390 D N 5.488 125.873 120.400 -0.025 0.000 2.383 390 D HA -0.102 nan 4.640 nan 0.000 0.275 390 D C 0.008 176.264 176.300 -0.074 0.000 1.344 390 D CA 1.585 55.551 54.000 -0.057 0.000 0.984 390 D CB -0.233 40.516 40.800 -0.084 0.000 1.104 390 D HN -0.580 7.775 8.370 -0.024 0.000 0.524 391 S N 3.667 119.330 115.700 -0.061 0.000 2.402 391 S HA -0.261 nan 4.470 nan 0.000 0.229 391 S C 0.313 174.847 174.600 -0.111 0.000 1.021 391 S CA 1.390 59.548 58.200 -0.071 0.000 0.974 391 S CB 0.622 63.793 63.200 -0.048 0.000 0.800 391 S HN -0.025 8.257 8.310 -0.046 0.000 0.484 392 D N 1.819 122.157 120.400 -0.105 0.000 2.461 392 D HA -0.242 nan 4.640 nan 0.000 0.231 392 D C -0.762 175.436 176.300 -0.170 0.000 1.208 392 D CA 1.567 55.496 54.000 -0.118 0.000 0.879 392 D CB 0.181 40.925 40.800 -0.094 0.000 1.220 392 D HN -0.303 7.979 8.370 -0.084 0.037 0.480 393 A N -0.617 122.108 122.820 -0.158 0.000 2.304 393 A HA 0.310 nan 4.320 nan 0.000 0.271 393 A C -0.430 177.053 177.584 -0.168 0.000 1.091 393 A CA -0.119 51.806 52.037 -0.188 0.000 0.812 393 A CB 1.011 19.928 19.000 -0.138 0.000 1.056 393 A HN 0.034 8.111 8.150 -0.123 0.000 0.489 394 L N -0.850 120.256 121.223 -0.195 0.000 2.416 394 L HA 0.353 nan 4.340 nan 0.000 0.262 394 L C 0.537 177.416 176.870 0.016 0.000 1.093 394 L CA -0.793 53.961 54.840 -0.143 0.000 0.801 394 L CB 1.598 43.502 42.059 -0.257 0.000 1.191 394 L HN 0.154 8.233 8.230 -0.253 0.000 0.459 395 T N 4.928 119.476 114.554 -0.009 0.000 2.728 395 T HA 0.160 nan 4.350 nan 0.000 0.296 395 T C -0.900 173.787 174.700 -0.022 0.000 0.940 395 T CA -0.140 61.949 62.100 -0.019 0.000 1.013 395 T CB -0.130 68.688 68.868 -0.083 0.000 0.912 395 T HN 0.581 8.769 8.240 -0.085 0.000 0.484 396 L N 6.468 127.629 121.223 -0.103 0.000 2.483 396 L HA -0.012 nan 4.340 nan 0.000 0.276 396 L C -0.481 176.187 176.870 -0.338 0.000 1.213 396 L CA 0.629 55.144 54.840 -0.542 0.000 0.843 396 L CB 0.728 42.520 42.059 -0.446 0.000 1.107 396 L HN 0.358 8.567 8.230 -0.035 0.000 0.487 397 S N 2.663 118.140 115.700 -0.371 0.000 2.846 397 S HA 0.211 nan 4.470 nan 0.000 0.249 397 S C -1.475 173.072 174.600 -0.087 0.000 1.028 397 S CA -0.701 57.415 58.200 -0.141 0.000 1.043 397 S CB 1.324 64.501 63.200 -0.039 0.000 0.990 397 S HN 0.962 8.928 8.310 -0.574 0.000 0.564 398 G N -1.391 107.312 108.800 -0.162 0.000 2.423 398 G HA2 -0.244 nan 3.960 nan 0.000 0.684 398 G HA3 -0.244 nan 3.960 nan 0.000 0.684 398 G C -3.125 171.695 174.900 -0.134 0.000 1.309 398 G CA -0.505 44.539 45.100 -0.093 0.000 0.950 398 G HN -0.746 7.387 8.290 -0.261 0.000 0.587 399 V N 0.582 120.448 119.914 -0.080 0.000 2.378 399 V HA 0.383 nan 4.120 nan 0.000 0.288 399 V C -0.136 175.899 176.094 -0.098 0.000 1.016 399 V CA -0.747 61.501 62.300 -0.086 0.000 0.840 399 V CB 0.559 32.358 31.823 -0.041 0.000 0.994 399 V HN 0.431 8.603 8.190 -0.029 0.000 0.431 400 M N 5.733 125.197 119.600 -0.227 0.000 2.394 400 M HA 0.069 nan 4.480 nan 0.000 0.266 400 M C -0.387 175.872 176.300 -0.068 0.000 1.098 400 M CA 2.556 57.607 55.300 -0.416 0.000 1.149 400 M CB 1.389 33.404 32.600 -0.975 0.000 1.369 400 M HN -0.032 8.131 8.290 -0.212 0.000 0.450 401 V N -3.792 116.101 119.914 -0.037 0.000 2.686 401 V HA 0.396 nan 4.120 nan 0.000 0.306 401 V C -1.177 174.927 176.094 0.017 0.000 1.065 401 V CA -2.274 60.042 62.300 0.027 0.000 0.894 401 V CB 1.687 33.548 31.823 0.063 0.000 1.004 401 V HN -0.312 7.839 8.190 -0.066 0.000 0.424 402 S N 4.602 120.310 115.700 0.013 0.000 2.603 402 S HA 0.458 nan 4.470 nan 0.000 0.268 402 S C 1.471 176.083 174.600 0.020 0.000 1.317 402 S CA -0.781 57.425 58.200 0.010 0.000 1.012 402 S CB 1.843 65.042 63.200 -0.001 0.000 0.926 402 S HN 0.297 8.612 8.310 0.008 0.000 0.539 403 I N -2.168 118.413 120.570 0.018 0.000 2.657 403 I HA -0.289 nan 4.170 nan 0.000 0.261 403 I C 0.560 176.693 176.117 0.027 0.000 1.212 403 I CA 2.523 63.838 61.300 0.024 0.000 1.453 403 I CB -0.766 37.245 38.000 0.018 0.000 1.092 403 I HN 0.629 8.847 8.210 0.014 0.000 0.452 404 E N -1.983 118.228 120.200 0.018 0.000 2.489 404 E HA -0.012 nan 4.350 nan 0.000 0.193 404 E C 0.110 176.721 176.600 0.017 0.000 1.057 404 E CA 0.161 56.569 56.400 0.015 0.000 0.866 404 E CB 0.117 29.818 29.700 0.003 0.000 0.916 404 E HN -0.483 7.829 8.360 0.012 0.056 0.500 405 E N 1.233 121.449 120.200 0.028 0.000 2.207 405 E HA 0.513 nan 4.350 nan 0.000 0.270 405 E C -2.586 174.067 176.600 0.088 0.000 0.927 405 E CA -3.122 53.300 56.400 0.037 0.000 0.799 405 E CB 1.169 30.884 29.700 0.025 0.000 1.172 405 E HN 0.070 8.253 8.360 0.030 0.195 0.404 406 P HA 0.190 nan 4.420 nan 0.000 0.272 406 P C -1.190 176.288 177.300 0.298 0.000 1.223 406 P CA -0.283 62.970 63.100 0.255 0.000 0.784 406 P CB 0.574 32.414 31.700 0.233 0.000 0.923 407 G N -1.178 107.873 108.800 0.418 0.000 2.618 407 G HA2 0.163 nan 3.960 nan 0.000 0.289 407 G HA3 0.163 nan 3.960 nan 0.000 0.289 407 G C -2.013 173.141 174.900 0.422 0.000 1.493 407 G CA 0.323 45.633 45.100 0.349 0.000 1.133 407 G HN 0.401 8.975 8.290 0.474 0.000 0.578 408 W N 5.036 126.454 121.300 0.197 0.000 2.398 408 W HA 0.360 nan 4.660 nan 0.000 0.645 408 W C -0.389 176.368 176.519 0.397 0.000 1.805 408 W CA -0.835 56.675 57.345 0.275 0.000 0.942 408 W CB 1.141 30.739 29.460 0.230 0.000 3.378 408 W HN 0.142 8.725 8.180 0.672 0.000 0.713 409 Y N -2.673 117.915 120.300 0.480 0.000 2.702 409 Y HA -0.214 nan 4.550 nan 0.000 0.336 409 Y C -0.455 175.685 175.900 0.399 0.000 1.235 409 Y CA 1.289 59.617 58.100 0.380 0.000 1.492 409 Y CB 0.138 38.828 38.460 0.384 0.000 1.308 409 Y HN -0.482 8.638 8.280 0.976 -0.254 0.589 410 S N 0.852 116.810 115.700 0.432 0.000 2.548 410 S HA 0.631 nan 4.470 nan 0.000 0.286 410 S C -2.108 172.733 174.600 0.403 0.000 1.098 410 S CA -1.598 56.813 58.200 0.351 0.000 0.930 410 S CB 2.357 65.668 63.200 0.186 0.000 1.070 410 S HN -0.384 7.966 8.310 0.276 0.126 0.480 411 F N -0.953 119.163 119.950 0.276 0.000 2.685 411 F HA 0.516 nan 4.527 nan 0.000 0.315 411 F C -1.974 173.996 175.800 0.283 0.000 1.126 411 F CA -2.428 55.729 58.000 0.262 0.000 0.950 411 F CB 2.527 41.708 39.000 0.302 0.000 1.360 411 F HN -0.160 7.923 8.300 -0.362 0.000 0.469 412 G N -2.707 106.309 108.800 0.359 0.000 2.448 412 G HA2 0.719 nan 3.960 nan 0.000 0.324 412 G HA3 0.719 nan 3.960 nan 0.000 0.324 412 G C -2.456 172.707 174.900 0.438 0.000 1.203 412 G CA -1.503 43.725 45.100 0.214 0.000 0.954 412 G HN -0.046 8.505 8.290 0.435 0.000 0.480 413 F N -1.515 118.562 119.950 0.212 0.000 2.664 413 F HA 0.619 nan 4.527 nan 0.000 0.317 413 F C -3.062 172.815 175.800 0.129 0.000 1.108 413 F CA -2.551 55.595 58.000 0.243 0.000 0.957 413 F CB 3.416 42.642 39.000 0.377 0.000 1.365 413 F HN 0.567 8.659 8.300 -0.127 0.132 0.475 414 E N -0.241 120.155 120.200 0.326 0.000 2.256 414 E HA 0.490 nan 4.350 nan 0.000 0.268 414 E C -1.175 175.564 176.600 0.232 0.000 0.877 414 E CA -1.919 54.557 56.400 0.126 0.000 0.757 414 E CB 3.685 33.463 29.700 0.131 0.000 1.183 414 E HN -0.058 8.632 8.360 0.550 0.000 0.418 415 I N 6.260 126.900 120.570 0.116 0.000 2.385 415 I HA 0.135 nan 4.170 nan 0.000 0.294 415 I C -0.720 175.440 176.117 0.072 0.000 0.988 415 I CA -0.668 60.718 61.300 0.143 0.000 1.265 415 I CB 1.633 39.702 38.000 0.116 0.000 1.388 415 I HN 1.021 9.111 8.210 -0.017 0.110 0.480 416 K N 7.486 127.928 120.400 0.071 0.000 2.250 416 K HA 0.118 nan 4.320 nan 0.000 0.285 416 K C -0.927 175.687 176.600 0.024 0.000 1.097 416 K CA -0.296 56.017 56.287 0.042 0.000 0.913 416 K CB -0.877 31.644 32.500 0.035 0.000 1.179 416 K HN 0.415 8.718 8.250 0.089 0.000 0.462 417 D N 4.462 124.870 120.400 0.014 0.000 2.478 417 D HA 0.087 nan 4.640 nan 0.000 0.274 417 D C 1.195 177.499 176.300 0.007 0.000 1.234 417 D CA -0.737 53.266 54.000 0.005 0.000 1.069 417 D CB 2.585 43.383 40.800 -0.004 0.000 1.113 417 D HN 0.220 8.598 8.370 0.014 0.000 0.571 418 K N 0.366 120.768 120.400 0.003 0.000 2.031 418 K HA -0.098 nan 4.320 nan 0.000 0.205 418 K C 0.807 177.409 176.600 0.004 0.000 1.049 418 K CA 2.579 58.867 56.287 0.003 0.000 0.939 418 K CB 0.124 32.623 32.500 -0.000 0.000 0.717 418 K HN 0.459 8.709 8.250 -0.000 0.000 0.438 419 K N -3.038 117.363 120.400 0.002 0.000 2.506 419 K HA 0.123 nan 4.320 nan 0.000 0.204 419 K C -1.975 174.627 176.600 0.004 0.000 1.045 419 K CA -0.456 55.832 56.287 0.002 0.000 1.074 419 K CB 0.323 32.822 32.500 -0.001 0.000 0.842 419 K HN -0.041 8.209 8.250 0.000 0.000 0.514 420 c N -5.444 113.159 118.600 0.005 0.000 3.307 420 c HA 0.319 nan 4.570 nan 0.000 0.333 420 c C -2.022 172.072 174.090 0.006 0.000 1.291 420 c CA -2.821 53.512 56.329 0.006 0.000 1.273 420 c CB 3.019 45.530 42.510 0.001 0.000 1.580 420 c HN -0.717 7.517 8.230 0.006 0.000 0.481 421 D N 0.584 120.990 120.400 0.010 0.000 2.193 421 D HA 0.517 nan 4.640 nan 0.000 0.244 421 D C -0.341 175.944 176.300 -0.026 0.000 1.064 421 D CA -0.842 53.163 54.000 0.009 0.000 0.845 421 D CB 1.412 42.231 40.800 0.032 0.000 1.148 421 D HN -0.165 8.214 8.370 0.014 0.000 0.464 422 V N 3.969 123.850 119.914 -0.055 0.000 2.364 422 V HA 0.317 nan 4.120 nan 0.000 0.272 422 V C -1.911 174.048 176.094 -0.225 0.000 1.036 422 V CA -3.546 58.670 62.300 -0.140 0.000 0.880 422 V CB 0.626 32.364 31.823 -0.142 0.000 0.991 422 V HN 0.977 9.037 8.190 -0.028 0.114 0.460 423 P HA 0.622 nan 4.420 nan 0.000 0.279 423 P C -1.514 175.363 177.300 -0.705 0.000 1.239 423 P CA -0.846 62.024 63.100 -0.384 0.000 0.789 423 P CB 0.662 32.207 31.700 -0.258 0.000 0.933 424 c N 0.141 118.340 118.600 -0.669 0.000 3.090 424 c HA 0.859 nan 4.570 nan 0.000 0.305 424 c C -0.928 172.898 174.090 -0.439 0.000 1.292 424 c CA -0.950 54.887 56.329 -0.820 0.000 1.482 424 c CB 4.576 46.117 42.510 -1.615 0.000 1.897 424 c HN 0.606 8.537 8.230 -0.498 0.000 0.469 425 I N 0.892 121.345 120.570 -0.195 0.000 2.512 425 I HA 0.481 nan 4.170 nan 0.000 0.287 425 I C -1.402 174.637 176.117 -0.130 0.000 1.069 425 I CA -0.779 60.463 61.300 -0.097 0.000 1.056 425 I CB 3.493 41.540 38.000 0.078 0.000 1.229 425 I HN 0.907 9.026 8.210 -0.151 0.000 0.429 426 G N 5.591 114.035 108.800 -0.592 0.000 2.412 426 G HA2 0.775 nan 3.960 nan 0.000 0.318 426 G HA3 0.775 nan 3.960 nan 0.000 0.318 426 G C -2.438 172.214 174.900 -0.413 0.000 1.146 426 G CA -1.937 42.807 45.100 -0.594 0.000 0.882 426 G HN 0.393 8.069 8.290 -1.024 0.000 0.501 427 I N 0.068 120.701 120.570 0.105 0.000 2.500 427 I HA 0.272 nan 4.170 nan 0.000 0.286 427 I C -1.767 174.573 176.117 0.371 0.000 1.063 427 I CA -0.646 60.798 61.300 0.240 0.000 1.062 427 I CB 3.146 41.272 38.000 0.210 0.000 1.223 427 I HN 0.585 8.925 8.210 0.216 0.000 0.435 428 E N 7.905 128.386 120.200 0.468 0.000 2.324 428 E HA 0.126 nan 4.350 nan 0.000 0.271 428 E C -1.443 175.344 176.600 0.311 0.000 1.028 428 E CA -0.335 56.308 56.400 0.406 0.000 0.890 428 E CB 1.488 31.446 29.700 0.429 0.000 1.004 428 E HN 0.555 9.230 8.360 0.525 0.000 0.431 429 M N 6.962 126.690 119.600 0.214 0.000 2.065 429 M HA 0.215 nan 4.480 nan 0.000 0.332 429 M C -1.302 175.009 176.300 0.018 0.000 0.988 429 M CA -1.341 54.046 55.300 0.144 0.000 0.944 429 M CB 1.247 33.938 32.600 0.152 0.000 1.357 429 M HN 0.479 8.794 8.290 0.224 0.109 0.388 430 V N 4.143 123.832 119.914 -0.374 0.000 2.572 430 V HA -0.080 nan 4.120 nan 0.000 0.291 430 V C -0.252 175.610 176.094 -0.387 0.000 1.039 430 V CA -0.175 61.715 62.300 -0.685 0.000 1.055 430 V CB -0.180 30.559 31.823 -1.806 0.000 0.969 430 V HN 0.476 8.363 8.190 -0.505 0.000 0.482 431 H N 8.101 126.872 119.070 -0.498 0.000 2.761 431 H HA 0.024 nan 4.556 nan 0.000 0.284 431 H C -1.463 173.552 175.328 -0.523 0.000 1.105 431 H CA -0.895 54.904 56.048 -0.416 0.000 1.352 431 H CB 0.335 29.858 29.762 -0.397 0.000 1.423 431 H HN 0.610 8.690 8.280 -0.145 0.113 0.464 432 D N 5.575 125.845 120.400 -0.216 0.000 2.432 432 D HA 0.095 nan 4.640 nan 0.000 0.265 432 D C -0.114 176.126 176.300 -0.101 0.000 1.160 432 D CA -1.384 52.575 54.000 -0.068 0.000 0.911 432 D CB 0.641 41.517 40.800 0.128 0.000 1.052 432 D HN -0.065 8.208 8.370 -0.162 0.000 0.508 433 G N 2.128 110.784 108.800 -0.241 0.000 3.379 433 G HA2 0.016 nan 3.960 nan 0.000 0.253 433 G HA3 0.016 nan 3.960 nan 0.000 0.253 433 G C -0.406 174.404 174.900 -0.150 0.000 1.262 433 G CA -0.293 44.676 45.100 -0.219 0.000 0.959 433 G HN -0.012 8.051 8.290 -0.378 0.000 0.524 434 G N 0.385 109.123 108.800 -0.104 0.000 2.528 434 G HA2 -0.456 nan 3.960 nan 0.000 0.262 434 G HA3 -0.456 nan 3.960 nan 0.000 0.262 434 G C 0.736 175.562 174.900 -0.123 0.000 1.200 434 G CA 0.106 45.154 45.100 -0.087 0.000 0.951 434 G HN -0.373 7.982 8.290 -0.071 -0.107 0.566 435 K N 3.896 124.246 120.400 -0.083 0.000 2.057 435 K HA -0.084 nan 4.320 nan 0.000 0.206 435 K C 0.722 177.294 176.600 -0.047 0.000 1.050 435 K CA 2.009 58.254 56.287 -0.069 0.000 0.935 435 K CB 0.011 32.486 32.500 -0.043 0.000 0.715 435 K HN 0.296 8.510 8.250 -0.060 0.000 0.439 436 D N -1.684 118.698 120.400 -0.030 0.000 2.930 436 D HA 0.240 nan 4.640 nan 0.000 0.304 436 D C -0.995 175.326 176.300 0.034 0.000 1.298 436 D CA 0.223 54.228 54.000 0.009 0.000 0.949 436 D CB -0.140 40.672 40.800 0.020 0.000 1.013 436 D HN 0.117 8.464 8.370 -0.038 0.000 0.510 437 T N -1.704 112.855 114.554 0.007 0.000 2.627 437 T HA 0.298 nan 4.350 nan 0.000 0.294 437 T C -1.749 172.903 174.700 -0.080 0.000 1.230 437 T CA -1.634 60.471 62.100 0.008 0.000 1.084 437 T CB 1.487 70.251 68.868 -0.173 0.000 1.693 437 T HN -0.470 7.753 8.240 -0.028 0.000 0.465 438 W N -0.004 121.005 121.300 -0.486 0.000 2.213 438 W HA 0.233 nan 4.660 nan 0.000 0.356 438 W C -2.088 174.271 176.519 -0.266 0.000 1.273 438 W CA -1.357 55.592 57.345 -0.661 0.000 1.391 438 W CB 1.305 29.959 29.460 -1.344 0.000 1.187 438 W HN 0.117 7.902 8.180 -0.659 0.000 0.649 439 H N -0.007 119.024 119.070 -0.064 0.000 3.239 439 H HA 0.222 nan 4.556 nan 0.000 0.320 439 H C -2.195 173.103 175.328 -0.050 0.000 1.074 439 H CA -0.099 55.842 56.048 -0.179 0.000 1.553 439 H CB 1.412 31.078 29.762 -0.159 0.000 1.752 439 H HN 0.005 8.407 8.280 0.203 0.000 0.513 440 S N 3.723 119.239 115.700 -0.306 0.000 2.607 440 S HA 0.557 nan 4.470 nan 0.000 0.273 440 S C -2.526 171.786 174.600 -0.481 0.000 1.148 440 S CA -2.108 55.922 58.200 -0.284 0.000 0.833 440 S CB 2.744 65.859 63.200 -0.140 0.000 1.130 440 S HN -0.498 7.564 8.310 -0.413 0.000 0.470 441 A N 0.832 123.485 122.820 -0.279 0.000 2.347 441 A HA 0.884 nan 4.320 nan 0.000 0.301 441 A C -2.412 175.223 177.584 0.085 0.000 1.163 441 A CA -2.242 49.726 52.037 -0.115 0.000 0.860 441 A CB 2.973 21.919 19.000 -0.091 0.000 1.367 441 A HN -0.217 7.844 8.150 -0.148 0.000 0.461 442 A N -3.365 119.623 122.820 0.280 0.000 2.387 442 A HA 0.709 nan 4.320 nan 0.000 0.298 442 A C -1.677 176.064 177.584 0.260 0.000 1.165 442 A CA -1.935 50.283 52.037 0.302 0.000 0.814 442 A CB 2.714 21.926 19.000 0.353 0.000 1.357 442 A HN 0.120 8.301 8.150 0.259 0.125 0.443 443 T N 0.165 114.867 114.554 0.246 0.000 2.965 443 T HA 0.486 nan 4.350 nan 0.000 0.306 443 T C -2.077 172.741 174.700 0.198 0.000 0.991 443 T CA 0.228 62.491 62.100 0.272 0.000 1.001 443 T CB 1.379 70.436 68.868 0.315 0.000 0.984 443 T HN -0.046 8.321 8.240 0.211 0.000 0.446 444 A N 7.348 130.306 122.820 0.230 0.000 2.292 444 A HA 1.045 nan 4.320 nan 0.000 0.319 444 A C -2.245 175.483 177.584 0.240 0.000 1.206 444 A CA -2.170 49.990 52.037 0.205 0.000 0.835 444 A CB 1.801 20.964 19.000 0.271 0.000 1.164 444 A HN 0.657 8.969 8.150 0.270 0.000 0.505 445 I N 2.562 123.211 120.570 0.132 0.000 2.441 445 I HA 0.580 nan 4.170 nan 0.000 0.295 445 I C -1.627 174.452 176.117 -0.064 0.000 0.994 445 I CA -0.984 60.406 61.300 0.151 0.000 1.144 445 I CB 2.864 40.992 38.000 0.214 0.000 1.314 445 I HN 0.651 8.882 8.210 0.035 0.000 0.445 446 Y N 4.782 125.099 120.300 0.028 0.000 2.406 446 Y HA 0.550 nan 4.550 nan 0.000 0.340 446 Y C -1.858 173.941 175.900 -0.169 0.000 0.975 446 Y CA -1.073 57.036 58.100 0.015 0.000 1.056 446 Y CB 3.988 42.525 38.460 0.129 0.000 1.210 446 Y HN 0.176 8.593 8.280 0.227 0.000 0.448 447 c N 1.634 120.098 118.600 -0.226 0.000 2.898 447 c HA 0.751 nan 4.570 nan 0.000 0.304 447 c C -1.321 172.262 174.090 -0.844 0.000 1.237 447 c CA -1.494 54.435 56.329 -0.667 0.000 1.529 447 c CB 4.502 46.742 42.510 -0.449 0.000 2.021 447 c HN 0.794 8.944 8.230 -0.132 0.000 0.474 448 L N 1.873 122.274 121.223 -1.370 0.000 2.562 448 L HA 0.031 nan 4.340 nan 0.000 0.271 448 L C -1.581 175.094 176.870 -0.325 0.000 1.167 448 L CA 1.337 55.679 54.840 -0.830 0.000 0.917 448 L CB 0.373 42.004 42.059 -0.714 0.000 1.187 448 L HN -0.133 7.150 8.230 -1.578 0.000 0.482 449 M N 7.864 127.384 119.600 -0.134 0.000 2.165 449 M HA 0.106 nan 4.480 nan 0.000 0.283 449 M C 0.003 176.305 176.300 0.002 0.000 0.978 449 M CA -0.555 54.707 55.300 -0.063 0.000 0.948 449 M CB 2.718 35.285 32.600 -0.054 0.000 1.599 449 M HN 0.590 8.741 8.290 -0.058 0.104 0.450 450 G N 4.916 113.717 108.800 0.003 0.000 2.614 450 G HA2 -0.446 nan 3.960 nan 0.000 0.303 450 G HA3 -0.446 nan 3.960 nan 0.000 0.303 450 G C -1.744 173.191 174.900 0.059 0.000 1.270 450 G CA 0.740 45.855 45.100 0.025 0.000 0.988 450 G HN 0.410 8.690 8.290 -0.016 0.000 0.551 451 S N -0.843 114.891 115.700 0.057 0.000 2.851 451 S HA 0.348 nan 4.470 nan 0.000 0.317 451 S C -0.499 174.145 174.600 0.075 0.000 1.144 451 S CA -1.323 56.923 58.200 0.077 0.000 0.862 451 S CB 3.042 66.276 63.200 0.056 0.000 1.259 451 S HN 0.160 8.495 8.310 0.042 0.000 0.564 452 G N 0.073 108.919 108.800 0.077 0.000 2.496 452 G HA2 -0.191 nan 3.960 nan 0.000 0.243 452 G HA3 -0.191 nan 3.960 nan 0.000 0.243 452 G C -1.634 173.320 174.900 0.089 0.000 1.176 452 G CA -0.170 44.970 45.100 0.067 0.000 0.940 452 G HN 0.126 8.466 8.290 0.083 0.000 0.573 453 Q N 0.634 120.482 119.800 0.080 0.000 2.433 453 Q HA 0.237 nan 4.340 nan 0.000 0.279 453 Q C -0.586 175.481 176.000 0.111 0.000 1.105 453 Q CA -1.608 54.252 55.803 0.095 0.000 0.815 453 Q CB 2.677 31.456 28.738 0.068 0.000 1.403 453 Q HN -0.120 8.188 8.270 0.063 0.000 0.435 454 L N 2.741 124.045 121.223 0.135 0.000 2.601 454 L HA -0.155 nan 4.340 nan 0.000 0.277 454 L C -0.691 176.274 176.870 0.159 0.000 1.219 454 L CA 1.011 55.953 54.840 0.170 0.000 0.915 454 L CB 0.406 42.558 42.059 0.155 0.000 1.160 454 L HN 0.654 8.962 8.230 0.130 0.000 0.494 455 L N 7.334 128.667 121.223 0.183 0.000 2.408 455 L HA 0.117 nan 4.340 nan 0.000 0.215 455 L C -0.153 176.905 176.870 0.313 0.000 1.081 455 L CA 0.938 55.874 54.840 0.159 0.000 0.840 455 L CB 0.235 42.317 42.059 0.037 0.000 1.002 455 L HN 0.292 8.644 8.230 0.203 0.000 0.468 456 W N -1.774 119.610 121.300 0.140 0.000 3.083 456 W HA 0.201 nan 4.660 nan 0.000 0.333 456 W C -1.570 175.081 176.519 0.219 0.000 1.217 456 W CA -1.916 55.510 57.345 0.135 0.000 1.170 456 W CB 2.612 32.127 29.460 0.091 0.000 1.437 456 W HN -0.625 7.827 8.180 0.454 0.000 0.557 457 D N -0.677 119.815 120.400 0.155 0.000 2.487 457 D HA 0.569 nan 4.640 nan 0.000 0.262 457 D C -1.515 174.792 176.300 0.012 0.000 1.130 457 D CA -1.512 52.559 54.000 0.118 0.000 1.038 457 D CB 2.588 43.396 40.800 0.013 0.000 1.142 457 D HN -0.047 8.272 8.370 -0.085 0.000 0.575 458 T N -1.020 113.582 114.554 0.080 0.000 2.885 458 T HA 0.444 nan 4.350 nan 0.000 0.285 458 T C -1.424 173.261 174.700 -0.025 0.000 1.019 458 T CA -0.462 61.650 62.100 0.021 0.000 1.010 458 T CB 1.962 70.914 68.868 0.140 0.000 1.022 458 T HN 0.275 8.501 8.240 0.128 0.091 0.466 459 V N -1.649 118.222 119.914 -0.071 0.000 2.914 459 V HA 0.695 nan 4.120 nan 0.000 0.314 459 V C -0.480 175.581 176.094 -0.054 0.000 1.084 459 V CA -2.439 59.820 62.300 -0.069 0.000 0.963 459 V CB 2.796 34.555 31.823 -0.107 0.000 1.025 459 V HN 0.055 8.187 8.190 -0.096 0.000 0.432 460 T N -2.264 112.253 114.554 -0.062 0.000 2.851 460 T HA 0.058 nan 4.350 nan 0.000 0.262 460 T C 1.646 176.303 174.700 -0.072 0.000 1.043 460 T CA 1.662 63.724 62.100 -0.064 0.000 1.140 460 T CB 0.830 69.603 68.868 -0.158 0.000 0.872 460 T HN 0.305 8.761 8.240 -0.073 -0.260 0.446 461 G N 1.619 110.367 108.800 -0.085 0.000 2.143 461 G HA2 -0.327 nan 3.960 nan 0.000 0.249 461 G HA3 -0.327 nan 3.960 nan 0.000 0.249 461 G C -0.744 174.115 174.900 -0.069 0.000 0.981 461 G CA 0.302 45.356 45.100 -0.077 0.000 0.665 461 G HN 0.253 8.488 8.290 -0.092 0.000 0.528 462 V N 0.396 120.267 119.914 -0.072 0.000 2.509 462 V HA 0.051 nan 4.120 nan 0.000 0.284 462 V C -0.624 175.468 176.094 -0.004 0.000 1.047 462 V CA 0.213 62.503 62.300 -0.017 0.000 0.952 462 V CB 0.384 32.202 31.823 -0.009 0.000 0.988 462 V HN -0.759 7.318 8.190 -0.113 0.045 0.469 463 D N 5.309 125.740 120.400 0.051 0.000 2.440 463 D HA 0.134 nan 4.640 nan 0.000 0.239 463 D C 0.320 176.694 176.300 0.124 0.000 1.084 463 D CA -1.150 52.880 54.000 0.050 0.000 0.843 463 D CB 1.157 41.979 40.800 0.036 0.000 1.097 463 D HN 0.171 8.582 8.370 0.069 0.000 0.531 464 M N 4.511 124.170 119.600 0.099 0.000 2.700 464 M HA -0.209 nan 4.480 nan 0.000 0.249 464 M C 0.211 176.613 176.300 0.170 0.000 1.082 464 M CA 1.463 56.856 55.300 0.154 0.000 1.077 464 M CB -0.482 32.060 32.600 -0.096 0.000 1.477 464 M HN 0.597 8.903 8.290 0.028 0.000 0.529 465 A N -1.199 121.694 122.820 0.123 0.000 2.044 465 A HA 0.064 nan 4.320 nan 0.000 0.213 465 A C -0.029 177.630 177.584 0.124 0.000 1.169 465 A CA 0.565 52.666 52.037 0.107 0.000 0.724 465 A CB 0.458 19.495 19.000 0.062 0.000 0.840 465 A HN -0.485 7.865 8.150 0.100 -0.140 0.463 466 L N 0.000 121.298 121.223 0.124 0.000 2.949 466 L HA 0.000 nan 4.340 nan 0.000 0.249 466 L CA 0.000 54.901 54.840 0.101 0.000 0.813 466 L CB 0.000 42.105 42.059 0.077 0.000 0.961 466 L HN 0.000 8.309 8.230 0.132 0.000 0.502