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 3c9a_1_A DATA FIRST_RESID 97 DATA SEQUENCE DRDVRILYQV GDSEEDLPVc APNAVcSKID LYETPWIERQ cRcPDGRTXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXcPSSLGV EDGHTIADKT RHYKMcQPVH KLPVcKHFRD DATA SEQUENCE YTWTLTTAAE LNVTEQIVHc RcPRNSVTYL TKREPIGNDS PGYRYLFAcS DATA SEQUENCE PLTRLRcQRK QPcKLFTVRK RQEFLDEVNI NSLcQcPKGH RcPSHHTQSG DATA SEQUENCE VIAGESFLED NIQTYSGYcM AND 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 97 D HA 0.000 nan 4.640 nan 0.000 0.175 97 D C 0.000 176.300 176.300 -0.001 0.000 2.045 97 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 97 D CB 0.000 40.800 40.800 0.000 0.000 0.688 98 R N 0.423 120.926 120.500 0.004 0.000 2.694 98 R HA 0.180 4.531 4.340 0.018 0.000 0.268 98 R C -0.006 176.302 176.300 0.014 0.000 1.061 98 R CA -0.316 55.789 56.100 0.009 0.000 1.133 98 R CB 0.516 30.825 30.300 0.015 0.000 1.020 98 R HN 0.292 nan 8.270 nan 0.000 0.475 99 D N 2.263 122.673 120.400 0.016 0.000 2.508 99 D HA 0.069 4.721 4.640 0.018 0.000 0.224 99 D C -0.803 175.524 176.300 0.045 0.000 1.171 99 D CA -0.178 53.834 54.000 0.019 0.000 1.006 99 D CB 0.274 41.076 40.800 0.004 0.000 1.073 99 D HN 0.062 nan 8.370 nan 0.000 0.513 100 V N 5.093 125.037 119.914 0.050 0.000 2.427 100 V HA 0.264 4.395 4.120 0.018 0.000 0.268 100 V C 0.980 177.122 176.094 0.081 0.000 1.046 100 V CA -0.351 61.995 62.300 0.077 0.000 0.970 100 V CB 0.559 32.415 31.823 0.055 0.000 1.001 100 V HN 0.339 nan 8.190 nan 0.000 0.476 101 R N 4.714 125.289 120.500 0.126 0.000 2.536 101 R HA 0.685 5.036 4.340 0.018 0.000 0.279 101 R C -0.874 175.504 176.300 0.130 0.000 1.001 101 R CA -0.720 55.441 56.100 0.101 0.000 1.027 101 R CB 1.856 32.186 30.300 0.050 0.000 1.096 101 R HN 0.563 nan 8.270 nan 0.000 0.502 102 I N 3.436 124.046 120.570 0.066 0.000 2.389 102 I HA 0.258 4.439 4.170 0.018 0.000 0.288 102 I C -0.812 175.260 176.117 -0.076 0.000 0.999 102 I CA -0.619 60.673 61.300 -0.014 0.000 1.129 102 I CB 1.255 39.223 38.000 -0.054 0.000 1.288 102 I HN 0.210 nan 8.210 nan 0.000 0.444 103 L N 6.560 127.721 121.223 -0.104 0.000 2.271 103 L HA 0.577 4.928 4.340 0.018 0.000 0.265 103 L C -1.133 175.479 176.870 -0.430 0.000 1.013 103 L CA -0.669 54.116 54.840 -0.090 0.000 0.820 103 L CB 1.257 43.398 42.059 0.137 0.000 1.352 103 L HN 0.264 nan 8.230 nan 0.000 0.443 104 Y N -1.162 119.201 120.300 0.104 0.000 2.442 104 Y HA 0.251 4.800 4.550 -0.003 0.000 0.344 104 Y C 0.614 176.555 175.900 0.068 0.000 0.976 104 Y CA -0.728 57.413 58.100 0.070 0.000 1.040 104 Y CB 1.843 40.330 38.460 0.045 0.000 1.228 104 Y HN 0.661 nan 8.280 nan 0.000 0.451 105 Q N 0.754 120.654 119.800 0.166 0.000 2.291 105 Q HA 0.083 4.434 4.340 0.018 0.000 0.205 105 Q C -0.302 175.765 176.000 0.110 0.000 0.970 105 Q CA 1.068 56.939 55.803 0.113 0.000 0.876 105 Q CB 0.554 29.334 28.738 0.069 0.000 0.935 105 Q HN 0.359 nan 8.270 nan 0.000 0.455 106 V N -0.507 119.486 119.914 0.133 0.000 2.932 106 V HA 0.613 4.744 4.120 0.018 0.000 0.307 106 V C 0.139 176.283 176.094 0.083 0.000 1.147 106 V CA 0.300 62.653 62.300 0.089 0.000 0.951 106 V CB 1.311 33.171 31.823 0.061 0.000 1.031 106 V HN 0.657 nan 8.190 nan 0.000 0.426 107 G N 5.609 114.434 108.800 0.042 0.000 2.575 107 G HA2 -0.205 3.766 3.960 0.018 0.000 0.267 107 G HA3 -0.205 3.766 3.960 0.018 0.000 0.267 107 G C -0.006 174.886 174.900 -0.013 0.000 1.264 107 G CA 1.146 46.242 45.100 -0.006 0.000 0.935 107 G HN 2.020 nan 8.290 nan 0.000 0.568 108 D N -1.533 118.774 120.400 -0.157 0.000 2.567 108 D HA 0.430 5.081 4.640 0.018 0.000 0.268 108 D C 0.525 176.415 176.300 -0.683 0.000 1.448 108 D CA 1.171 55.044 54.000 -0.212 0.000 0.811 108 D CB -0.183 40.573 40.800 -0.073 0.000 1.192 108 D HN 1.432 nan 8.370 nan 0.000 0.488 109 S N -1.345 113.782 115.700 -0.955 0.000 2.625 109 S HA 0.357 4.838 4.470 0.018 0.000 0.271 109 S C 0.531 174.681 174.600 -0.750 0.000 1.161 109 S CA -0.742 56.873 58.200 -0.975 0.000 0.820 109 S CB 1.993 64.964 63.200 -0.381 0.000 1.137 109 S HN -0.198 nan 8.310 nan 0.000 0.470 110 E N 1.325 121.326 120.200 -0.331 0.000 2.118 110 E HA -0.158 4.203 4.350 0.018 0.000 0.195 110 E C 1.587 178.165 176.600 -0.037 0.000 0.992 110 E CA 1.646 58.037 56.400 -0.015 0.000 0.804 110 E CB -0.203 29.534 29.700 0.062 0.000 0.741 110 E HN 0.818 nan 8.360 nan 0.000 0.458 111 E N 0.725 120.878 120.200 -0.077 0.000 2.478 111 E HA -0.119 4.242 4.350 0.018 0.000 0.198 111 E C 0.853 177.425 176.600 -0.047 0.000 1.046 111 E CA 0.519 56.891 56.400 -0.047 0.000 0.870 111 E CB -0.122 29.552 29.700 -0.043 0.000 0.818 111 E HN 0.221 nan 8.360 nan 0.000 0.527 112 D N 0.893 121.247 120.400 -0.077 0.000 2.323 112 D HA 0.083 4.734 4.640 0.018 0.000 0.209 112 D C 0.765 177.064 176.300 -0.001 0.000 0.973 112 D CA 0.212 54.183 54.000 -0.048 0.000 0.874 112 D CB 0.366 41.118 40.800 -0.080 0.000 0.930 112 D HN 0.200 nan 8.370 nan 0.000 0.521 113 L N 2.450 123.686 121.223 0.021 0.000 2.395 113 L HA 0.240 4.591 4.340 0.018 0.000 0.269 113 L C -1.867 175.024 176.870 0.036 0.000 1.133 113 L CA -1.642 53.233 54.840 0.058 0.000 0.812 113 L CB 0.552 42.670 42.059 0.099 0.000 1.125 113 L HN -0.176 nan 8.230 nan 0.000 0.452 114 P HA 0.118 nan 4.420 nan 0.000 0.274 114 P C -0.699 176.615 177.300 0.023 0.000 1.256 114 P CA -0.409 62.706 63.100 0.024 0.000 0.795 114 P CB 0.878 32.592 31.700 0.023 0.000 1.038 115 V N 0.947 120.872 119.914 0.017 0.000 2.614 115 V HA 0.032 4.163 4.120 0.018 0.000 0.291 115 V C 0.774 176.876 176.094 0.012 0.000 1.049 115 V CA -0.262 62.047 62.300 0.015 0.000 1.038 115 V CB 0.263 32.093 31.823 0.012 0.000 0.980 115 V HN 0.670 nan 8.190 nan 0.000 0.481 116 c N 4.900 123.506 118.600 0.010 0.000 2.653 116 c HA 0.478 5.059 4.570 0.018 0.000 0.421 116 c C 1.237 175.327 174.090 0.000 0.000 1.334 116 c CA -0.540 55.791 56.329 0.003 0.000 1.885 116 c CB -0.610 41.900 42.510 -0.001 0.000 2.645 116 c HN 1.040 nan 8.230 nan 0.000 0.601 117 A N 5.635 128.453 122.820 -0.003 0.000 2.386 117 A HA 0.466 4.797 4.320 0.018 0.000 0.246 117 A C -2.133 175.443 177.584 -0.013 0.000 1.089 117 A CA -0.684 51.351 52.037 -0.004 0.000 0.790 117 A CB -0.488 18.511 19.000 -0.002 0.000 1.042 117 A HN 0.727 nan 8.150 nan 0.000 0.497 118 P HA 0.119 nan 4.420 nan 0.000 0.268 118 P C -0.134 177.139 177.300 -0.044 0.000 1.205 118 P CA 0.256 63.343 63.100 -0.022 0.000 0.771 118 P CB 0.228 31.920 31.700 -0.013 0.000 0.858 119 N N -1.487 117.179 118.700 -0.056 0.000 2.800 119 N HA -0.191 4.560 4.740 0.018 0.000 0.250 119 N C -0.086 175.363 175.510 -0.101 0.000 1.078 119 N CA 1.309 54.306 53.050 -0.089 0.000 0.804 119 N CB -1.757 36.658 38.487 -0.120 0.000 1.135 119 N HN 0.573 nan 8.380 nan 0.000 0.565 120 A N 0.076 122.853 122.820 -0.072 0.000 2.354 120 A HA 0.536 4.867 4.320 0.018 0.000 0.269 120 A C 0.791 178.331 177.584 -0.073 0.000 1.109 120 A CA -0.353 51.639 52.037 -0.075 0.000 0.800 120 A CB 0.854 19.826 19.000 -0.047 0.000 1.045 120 A HN 0.053 nan 8.150 nan 0.000 0.489 121 V N 2.328 122.181 119.914 -0.102 0.000 2.485 121 V HA -0.026 4.105 4.120 0.018 0.000 0.287 121 V C 1.468 177.532 176.094 -0.051 0.000 1.022 121 V CA 0.519 62.771 62.300 -0.080 0.000 1.067 121 V CB 0.129 31.886 31.823 -0.111 0.000 0.967 121 V HN 1.185 nan 8.190 nan 0.000 0.479 122 c N 2.193 120.775 118.600 -0.030 0.000 2.551 122 c HA 0.377 4.958 4.570 0.018 0.000 0.277 122 c C 0.964 175.031 174.090 -0.038 0.000 1.349 122 c CA -0.302 56.014 56.329 -0.023 0.000 1.750 122 c CB -0.440 42.066 42.510 -0.006 0.000 2.058 122 c HN 0.684 nan 8.230 nan 0.000 0.518 123 S N -0.312 115.353 115.700 -0.058 0.000 2.556 123 S HA 0.523 5.004 4.470 0.018 0.000 0.271 123 S C -1.472 173.034 174.600 -0.157 0.000 1.135 123 S CA -0.524 57.614 58.200 -0.103 0.000 0.858 123 S CB 1.477 64.617 63.200 -0.100 0.000 1.114 123 S HN 0.446 nan 8.310 nan 0.000 0.468 124 K N 1.702 121.954 120.400 -0.248 0.000 2.270 124 K HA 0.605 4.936 4.320 0.018 0.000 0.255 124 K C -1.110 175.214 176.600 -0.460 0.000 0.936 124 K CA -0.506 55.532 56.287 -0.414 0.000 0.809 124 K CB 1.723 33.937 32.500 -0.477 0.000 1.131 124 K HN 0.487 nan 8.250 nan 0.000 0.427 125 I N 1.858 122.151 120.570 -0.462 0.000 2.378 125 I HA 0.157 4.338 4.170 0.018 0.000 0.291 125 I C -0.514 175.262 176.117 -0.568 0.000 0.992 125 I CA -0.710 60.322 61.300 -0.446 0.000 1.154 125 I CB 1.634 39.493 38.000 -0.235 0.000 1.315 125 I HN 0.525 nan 8.210 nan 0.000 0.448 126 D N 7.253 127.225 120.400 -0.713 0.000 2.256 126 D HA 0.362 5.013 4.640 0.018 0.000 0.240 126 D C -0.176 175.930 176.300 -0.323 0.000 1.062 126 D CA -0.254 53.383 54.000 -0.604 0.000 0.832 126 D CB 1.770 42.002 40.800 -0.946 0.000 1.135 126 D HN 0.442 nan 8.370 nan 0.000 0.484 127 L N 4.452 125.558 121.223 -0.195 0.000 3.066 127 L HA 0.148 4.499 4.340 0.018 0.000 0.265 127 L C 1.195 178.100 176.870 0.058 0.000 1.232 127 L CA -0.501 54.282 54.840 -0.095 0.000 1.031 127 L CB 0.039 41.972 42.059 -0.210 0.000 1.379 127 L HN 0.481 nan 8.230 nan 0.000 0.563 128 Y N 0.754 121.069 120.300 0.026 0.000 2.242 128 Y HA -0.151 4.410 4.550 0.017 0.000 0.291 128 Y C 1.865 177.871 175.900 0.176 0.000 1.137 128 Y CA 1.962 60.126 58.100 0.108 0.000 1.181 128 Y CB 0.583 39.123 38.460 0.133 0.000 0.989 128 Y HN 0.344 nan 8.280 nan 0.000 0.527 129 E N -1.250 119.016 120.200 0.109 0.000 3.859 129 E HA 0.206 4.567 4.350 0.018 0.000 0.231 129 E C -0.625 176.023 176.600 0.081 0.000 1.100 129 E CA -0.008 56.406 56.400 0.024 0.000 0.872 129 E CB 1.000 30.803 29.700 0.172 0.000 2.962 129 E HN -0.037 nan 8.360 nan 0.000 0.546 130 T N 3.704 118.345 114.554 0.144 0.000 2.771 130 T HA 0.377 4.738 4.350 0.018 0.000 0.291 130 T C -2.571 172.260 174.700 0.218 0.000 0.954 130 T CA -1.201 60.976 62.100 0.129 0.000 1.045 130 T CB 1.322 70.251 68.868 0.101 0.000 0.917 130 T HN 0.124 nan 8.240 nan 0.000 0.484 131 P HA 0.106 nan 4.420 nan 0.000 0.265 131 P C -0.546 176.895 177.300 0.235 0.000 1.187 131 P CA -0.224 62.944 63.100 0.112 0.000 0.766 131 P CB 0.358 32.075 31.700 0.028 0.000 0.820 132 W N 2.583 123.865 121.300 -0.031 0.000 3.118 132 W HA 0.628 5.298 4.660 0.016 0.000 0.328 132 W C -2.059 174.416 176.519 -0.072 0.000 1.239 132 W CA -1.087 56.234 57.345 -0.041 0.000 1.176 132 W CB 0.479 29.925 29.460 -0.023 0.000 1.433 132 W HN 0.088 nan 8.180 nan 0.000 0.562 133 I N 1.817 122.432 120.570 0.074 0.000 2.378 133 I HA 0.212 4.393 4.170 0.018 0.000 0.291 133 I C -0.196 175.883 176.117 -0.063 0.000 0.992 133 I CA -0.592 60.632 61.300 -0.126 0.000 1.154 133 I CB 2.107 40.056 38.000 -0.085 0.000 1.315 133 I HN 0.420 nan 8.210 nan 0.000 0.448 134 E N 6.768 126.832 120.200 -0.227 0.000 2.092 134 E HA 0.286 4.647 4.350 0.018 0.000 0.271 134 E C -0.677 175.828 176.600 -0.158 0.000 0.919 134 E CA -0.870 55.464 56.400 -0.110 0.000 0.760 134 E CB 0.853 30.515 29.700 -0.064 0.000 1.106 134 E HN 0.397 nan 8.360 nan 0.000 0.408 135 R N 3.012 123.384 120.500 -0.213 0.000 2.442 135 R HA 0.050 4.401 4.340 0.018 0.000 0.291 135 R C 0.625 176.905 176.300 -0.033 0.000 1.069 135 R CA -0.011 56.004 56.100 -0.140 0.000 1.022 135 R CB 0.883 31.069 30.300 -0.190 0.000 0.976 135 R HN 0.672 nan 8.270 nan 0.000 0.443 136 Q N 0.690 120.480 119.800 -0.017 0.000 2.387 136 Q HA 0.116 4.467 4.340 0.018 0.000 0.212 136 Q C 0.927 176.946 176.000 0.032 0.000 0.925 136 Q CA 0.873 56.678 55.803 0.005 0.000 0.901 136 Q CB 0.420 29.143 28.738 -0.025 0.000 1.020 136 Q HN 0.808 nan 8.270 nan 0.000 0.545 137 c N -0.909 117.708 118.600 0.028 0.000 3.306 137 c HA 0.682 5.263 4.570 0.018 0.000 0.335 137 c C -0.966 173.144 174.090 0.034 0.000 1.382 137 c CA -1.320 55.029 56.329 0.034 0.000 1.254 137 c CB 1.655 44.175 42.510 0.017 0.000 1.555 137 c HN 0.153 nan 8.230 nan 0.000 0.463 138 R N 0.204 120.725 120.500 0.034 0.000 2.265 138 R HA 0.563 4.914 4.340 0.018 0.000 0.319 138 R C -0.549 175.763 176.300 0.020 0.000 1.006 138 R CA -0.199 55.919 56.100 0.031 0.000 0.880 138 R CB 0.919 31.239 30.300 0.033 0.000 1.077 138 R HN 0.827 nan 8.270 nan 0.000 0.454 139 c N 5.671 124.281 118.600 0.018 0.000 2.648 139 c HA 0.161 4.742 4.570 0.018 0.000 0.419 139 c C -1.178 172.921 174.090 0.014 0.000 1.352 139 c CA -0.901 55.438 56.329 0.015 0.000 1.816 139 c CB -0.500 42.020 42.510 0.018 0.000 2.598 139 c HN 0.606 nan 8.230 nan 0.000 0.598 140 P HA 0.189 nan 4.420 nan 0.000 0.277 140 P C -0.380 176.927 177.300 0.012 0.000 1.271 140 P CA 0.223 63.330 63.100 0.011 0.000 0.795 140 P CB 0.412 32.118 31.700 0.009 0.000 1.101 141 D N -0.926 119.481 120.400 0.011 0.000 2.723 141 D HA -0.162 4.489 4.640 0.018 0.000 0.236 141 D C 1.013 177.320 176.300 0.013 0.000 1.138 141 D CA 1.705 55.712 54.000 0.011 0.000 0.676 141 D CB -1.964 38.843 40.800 0.011 0.000 1.069 141 D HN 0.883 nan 8.370 nan 0.000 0.430 142 G N -0.337 108.470 108.800 0.012 0.000 2.155 142 G HA2 -0.384 3.587 3.960 0.018 0.000 0.257 142 G HA3 -0.384 3.587 3.960 0.018 0.000 0.257 142 G C 0.410 175.317 174.900 0.011 0.000 0.983 142 G CA 0.657 45.764 45.100 0.011 0.000 0.676 142 G HN 0.532 nan 8.290 nan 0.000 0.528 143 R N -0.299 120.210 120.500 0.014 0.000 2.532 143 R HA 0.687 5.038 4.340 0.018 0.000 0.272 143 R C 0.134 176.438 176.300 0.007 0.000 1.032 143 R CA -0.001 56.107 56.100 0.014 0.000 1.089 143 R CB 1.004 31.321 30.300 0.028 0.000 1.098 143 R HN 0.181 nan 8.270 nan 0.000 0.526 261 P HA 0.206 nan 4.420 nan 0.000 0.267 261 P C 0.227 177.491 177.300 -0.060 0.000 1.200 261 P CA 0.405 63.442 63.100 -0.106 0.000 0.772 261 P CB 0.681 32.295 31.700 -0.143 0.000 0.855 262 S N -1.386 114.282 115.700 -0.052 0.000 2.733 262 S HA 0.124 4.605 4.470 0.018 0.000 0.247 262 S C 0.472 175.058 174.600 -0.023 0.000 1.043 262 S CA -0.291 57.887 58.200 -0.037 0.000 1.066 262 S CB -0.623 62.559 63.200 -0.030 0.000 1.045 262 S HN 0.488 nan 8.310 nan 0.000 0.586 263 S N 1.665 117.354 115.700 -0.019 0.000 2.572 263 S HA 0.382 4.863 4.470 0.018 0.000 0.279 263 S C 0.908 175.523 174.600 0.025 0.000 1.341 263 S CA -0.707 57.493 58.200 -0.000 0.000 1.043 263 S CB 0.201 63.399 63.200 -0.003 0.000 0.887 263 S HN 0.412 nan 8.310 nan 0.000 0.516 264 L N 1.953 123.200 121.223 0.039 0.000 2.554 264 L HA 0.242 4.593 4.340 0.018 0.000 0.226 264 L C 1.542 178.515 176.870 0.172 0.000 1.137 264 L CA 0.192 55.076 54.840 0.074 0.000 0.863 264 L CB -1.109 40.971 42.059 0.035 0.000 0.985 264 L HN 0.895 nan 8.230 nan 0.000 0.451 265 G N -0.317 108.546 108.800 0.106 0.000 2.671 265 G HA2 0.397 4.368 3.960 0.018 0.000 0.275 265 G HA3 0.397 4.368 3.960 0.018 0.000 0.275 265 G C 0.495 175.354 174.900 -0.068 0.000 1.368 265 G CA 0.247 45.390 45.100 0.073 0.000 1.044 265 G HN -0.103 nan 8.290 nan 0.000 0.543 266 V N -3.388 116.459 119.914 -0.113 0.000 3.477 266 V HA 0.380 4.511 4.120 0.018 0.000 0.297 266 V C 1.172 177.233 176.094 -0.055 0.000 1.433 266 V CA 0.404 62.605 62.300 -0.165 0.000 1.052 266 V CB 0.152 31.837 31.823 -0.230 0.000 0.895 266 V HN 0.630 nan 8.190 nan 0.000 0.438 267 E N 2.057 122.245 120.200 -0.020 0.000 2.502 267 E HA -0.087 4.274 4.350 0.018 0.000 0.194 267 E C 1.225 177.841 176.600 0.027 0.000 1.062 267 E CA 0.937 57.340 56.400 0.005 0.000 0.867 267 E CB 0.103 29.808 29.700 0.008 0.000 0.888 267 E HN 0.898 nan 8.360 nan 0.000 0.510 268 D N -0.624 119.797 120.400 0.035 0.000 2.355 268 D HA -0.022 4.629 4.640 0.018 0.000 0.218 268 D C 1.397 177.802 176.300 0.175 0.000 1.004 268 D CA 0.828 54.870 54.000 0.070 0.000 0.880 268 D CB 0.053 40.869 40.800 0.026 0.000 0.911 268 D HN 0.155 nan 8.370 nan 0.000 0.528 269 G N 0.108 108.989 108.800 0.136 0.000 2.179 269 G HA2 -0.316 3.655 3.960 0.018 0.000 0.260 269 G HA3 -0.316 3.655 3.960 0.018 0.000 0.260 269 G C 0.539 175.473 174.900 0.057 0.000 0.977 269 G CA 0.453 45.630 45.100 0.128 0.000 0.641 269 G HN 0.537 nan 8.290 nan 0.000 0.533 270 H N 0.226 119.290 119.070 -0.010 0.000 2.674 270 H HA 0.423 4.988 4.556 0.017 0.000 0.274 270 H C 0.451 175.766 175.328 -0.022 0.000 1.121 270 H CA 0.784 56.819 56.048 -0.022 0.000 1.132 270 H CB 0.880 30.631 29.762 -0.019 0.000 1.606 270 H HN 0.297 nan 8.280 nan 0.000 0.558 271 T N 0.917 115.508 114.554 0.062 0.000 2.841 271 T HA 0.549 4.911 4.350 0.018 0.000 0.283 271 T C -0.142 174.566 174.700 0.014 0.000 1.000 271 T CA -0.574 61.537 62.100 0.018 0.000 0.977 271 T CB 1.855 70.683 68.868 -0.066 0.000 0.979 271 T HN 0.033 nan 8.240 nan 0.000 0.446 272 I N 2.243 122.859 120.570 0.076 0.000 2.436 272 I HA 0.621 4.802 4.170 0.018 0.000 0.289 272 I C 0.196 176.448 176.117 0.224 0.000 1.010 272 I CA -0.968 60.410 61.300 0.130 0.000 1.098 272 I CB 1.620 39.719 38.000 0.165 0.000 1.266 272 I HN 0.695 nan 8.210 nan 0.000 0.434 273 A N 4.176 127.096 122.820 0.167 0.000 2.303 273 A HA 0.699 5.030 4.320 0.018 0.000 0.317 273 A C -0.981 176.807 177.584 0.339 0.000 1.149 273 A CA -0.215 51.985 52.037 0.272 0.000 0.822 273 A CB 0.949 20.048 19.000 0.165 0.000 1.131 273 A HN 0.724 nan 8.150 nan 0.000 0.493 274 D N 0.739 121.389 120.400 0.416 0.000 2.861 274 D HA 0.383 5.034 4.640 0.018 0.000 0.216 274 D C 0.158 176.632 176.300 0.290 0.000 1.323 274 D CA -0.284 53.936 54.000 0.366 0.000 0.917 274 D CB 0.540 41.648 40.800 0.513 0.000 1.582 274 D HN 0.688 nan 8.370 nan 0.000 0.576 275 K N 0.486 121.003 120.400 0.195 0.000 1.721 275 K HA -0.283 4.048 4.320 0.018 0.000 0.121 275 K C 0.982 177.651 176.600 0.115 0.000 1.152 275 K CA 2.209 58.580 56.287 0.139 0.000 0.360 275 K CB -1.609 30.966 32.500 0.126 0.000 0.626 275 K HN 0.615 nan 8.250 nan 0.000 0.878 276 T N 0.699 115.301 114.554 0.079 0.000 3.169 276 T HA 0.149 4.510 4.350 0.018 0.000 0.250 276 T C 0.615 175.255 174.700 -0.101 0.000 1.111 276 T CA 0.243 62.360 62.100 0.029 0.000 1.010 276 T CB -0.067 68.858 68.868 0.095 0.000 0.984 276 T HN 0.220 nan 8.240 nan 0.000 0.537 277 R N 0.291 120.738 120.500 -0.088 0.000 2.778 277 R HA 0.544 4.895 4.340 0.018 0.000 0.277 277 R C -0.956 175.258 176.300 -0.143 0.000 0.977 277 R CA -0.753 55.178 56.100 -0.282 0.000 0.950 277 R CB 1.484 31.518 30.300 -0.444 0.000 1.165 277 R HN 0.482 nan 8.270 nan 0.000 0.474 278 H N 1.035 119.882 119.070 -0.371 0.000 2.495 278 H HA 0.306 4.872 4.556 0.015 0.000 0.348 278 H C -1.106 173.941 175.328 -0.468 0.000 1.113 278 H CA -0.742 55.157 56.048 -0.248 0.000 1.195 278 H CB 1.641 31.320 29.762 -0.139 0.000 1.521 278 H HN 0.407 nan 8.280 nan 0.000 0.509 279 Y N 2.034 122.344 120.300 0.016 0.000 2.335 279 Y HA 0.246 4.803 4.550 0.013 0.000 0.338 279 Y C -0.126 175.737 175.900 -0.061 0.000 0.977 279 Y CA -1.072 56.971 58.100 -0.095 0.000 1.114 279 Y CB 1.070 39.412 38.460 -0.196 0.000 1.182 279 Y HN 0.334 nan 8.280 nan 0.000 0.463 280 K N 4.526 124.951 120.400 0.042 0.000 2.159 280 K HA 0.555 4.886 4.320 0.018 0.000 0.266 280 K C -0.537 176.088 176.600 0.040 0.000 0.975 280 K CA -0.525 55.785 56.287 0.039 0.000 0.865 280 K CB 1.440 33.942 32.500 0.003 0.000 1.087 280 K HN 0.623 nan 8.250 nan 0.000 0.446 281 M N 0.938 120.582 119.600 0.072 0.000 2.598 281 M HA 0.269 4.760 4.480 0.018 0.000 0.317 281 M C 1.031 177.413 176.300 0.136 0.000 1.179 281 M CA -0.711 54.620 55.300 0.051 0.000 0.936 281 M CB 1.197 33.792 32.600 -0.008 0.000 1.713 281 M HN 0.520 nan 8.290 nan 0.000 0.460 282 c N -0.076 118.574 118.600 0.084 0.000 2.435 282 c HA -0.062 4.519 4.570 0.018 0.000 0.279 282 c C 1.224 175.430 174.090 0.193 0.000 1.321 282 c CA 0.670 57.067 56.329 0.114 0.000 1.752 282 c CB -0.436 42.101 42.510 0.045 0.000 1.959 282 c HN 0.645 nan 8.230 nan 0.000 0.500 283 Q N 0.060 119.886 119.800 0.043 0.000 2.351 283 Q HA 0.372 4.723 4.340 0.018 0.000 0.273 283 Q C -2.729 172.965 176.000 -0.510 0.000 1.077 283 Q CA -2.087 53.646 55.803 -0.117 0.000 0.843 283 Q CB 0.927 29.605 28.738 -0.099 0.000 1.367 283 Q HN 0.065 nan 8.270 nan 0.000 0.449 284 P HA -0.098 nan 4.420 nan 0.000 0.267 284 P C 0.547 177.504 177.300 -0.570 0.000 1.200 284 P CA 0.129 62.743 63.100 -0.811 0.000 0.772 284 P CB 0.485 31.880 31.700 -0.509 0.000 0.855 285 V N 0.247 119.929 119.914 -0.387 0.000 3.608 285 V HA -0.070 4.061 4.120 0.018 0.000 0.269 285 V C 1.699 177.676 176.094 -0.195 0.000 1.245 285 V CA 1.152 63.311 62.300 -0.235 0.000 1.138 285 V CB -1.958 29.802 31.823 -0.106 0.000 0.841 285 V HN 0.593 nan 8.190 nan 0.000 0.451 286 H N 2.173 121.197 119.070 -0.077 0.000 2.456 286 H HA -0.036 4.532 4.556 0.021 0.000 0.296 286 H C 1.780 177.084 175.328 -0.040 0.000 1.079 286 H CA 1.841 57.860 56.048 -0.049 0.000 1.322 286 H CB -0.675 29.060 29.762 -0.044 0.000 1.388 286 H HN 0.495 nan 8.280 nan 0.000 0.538 287 K N 1.174 121.470 120.400 -0.173 0.000 2.155 287 K HA 0.041 4.372 4.320 0.018 0.000 0.203 287 K C 0.485 177.069 176.600 -0.026 0.000 1.052 287 K CA 0.310 56.579 56.287 -0.030 0.000 0.948 287 K CB -0.028 32.390 32.500 -0.138 0.000 0.728 287 K HN 0.239 nan 8.250 nan 0.000 0.448 288 L N 4.236 125.423 121.223 -0.059 0.000 2.540 288 L HA 0.027 4.378 4.340 0.018 0.000 0.276 288 L C -1.851 175.014 176.870 -0.008 0.000 1.212 288 L CA -1.552 53.271 54.840 -0.029 0.000 0.893 288 L CB -0.203 41.837 42.059 -0.032 0.000 1.138 288 L HN 0.048 nan 8.230 nan 0.000 0.491 289 P HA 0.080 nan 4.420 nan 0.000 0.272 289 P C -0.633 176.654 177.300 -0.022 0.000 1.240 289 P CA -0.369 62.725 63.100 -0.009 0.000 0.791 289 P CB 0.917 32.613 31.700 -0.008 0.000 0.978 290 V N 1.771 121.662 119.914 -0.038 0.000 2.498 290 V HA 0.083 4.214 4.120 0.018 0.000 0.279 290 V C 0.635 176.675 176.094 -0.092 0.000 1.048 290 V CA -0.269 61.992 62.300 -0.064 0.000 0.967 290 V CB 0.669 32.448 31.823 -0.073 0.000 0.988 290 V HN 0.705 nan 8.190 nan 0.000 0.473 291 c N 5.211 123.742 118.600 -0.115 0.000 2.652 291 c HA 0.273 4.854 4.570 0.018 0.000 0.412 291 c C 0.735 174.699 174.090 -0.210 0.000 1.294 291 c CA -1.081 55.161 56.329 -0.145 0.000 2.127 291 c CB -0.623 41.798 42.510 -0.148 0.000 2.691 291 c HN 0.779 nan 8.230 nan 0.000 0.615 292 K N 1.394 121.682 120.400 -0.187 0.000 2.249 292 K HA 0.200 4.531 4.320 0.018 0.000 0.280 292 K C -0.047 176.427 176.600 -0.209 0.000 1.033 292 K CA -0.101 56.065 56.287 -0.202 0.000 0.946 292 K CB 0.422 32.855 32.500 -0.111 0.000 1.005 292 K HN 0.727 nan 8.250 nan 0.000 0.469 293 H N 1.668 120.593 119.070 -0.242 0.000 2.972 293 H HA -0.123 4.444 4.556 0.018 0.000 0.343 293 H C 0.204 175.288 175.328 -0.408 0.000 1.054 293 H CA 0.706 56.448 56.048 -0.511 0.000 1.412 293 H CB 0.094 29.340 29.762 -0.859 0.000 1.385 293 H HN 0.627 nan 8.280 nan 0.000 0.600 294 F N -1.106 118.966 119.950 0.203 0.000 2.568 294 F HA -0.424 4.114 4.527 0.019 0.000 0.650 294 F C 2.102 177.917 175.800 0.024 0.000 0.492 294 F CA 1.702 59.803 58.000 0.168 0.000 0.801 294 F CB -1.163 37.916 39.000 0.132 0.000 1.661 294 F HN 0.537 nan 8.300 nan 0.000 0.261 295 R N 0.879 121.438 120.500 0.098 0.000 2.066 295 R HA 0.015 4.366 4.340 0.018 0.000 0.224 295 R C -0.131 175.956 176.300 -0.354 0.000 1.122 295 R CA 1.440 57.496 56.100 -0.074 0.000 0.974 295 R CB 0.007 30.276 30.300 -0.052 0.000 0.871 295 R HN 0.193 nan 8.270 nan 0.000 0.435 296 D N 0.304 120.515 120.400 -0.315 0.000 2.256 296 D HA 0.082 4.733 4.640 0.018 0.000 0.250 296 D C -0.987 175.060 176.300 -0.422 0.000 1.093 296 D CA -0.076 53.663 54.000 -0.436 0.000 0.882 296 D CB 0.898 41.556 40.800 -0.237 0.000 1.185 296 D HN 0.154 nan 8.370 nan 0.000 0.437 297 Y N 0.790 121.039 120.300 -0.086 0.000 2.486 297 Y HA 0.059 4.619 4.550 0.017 0.000 0.348 297 Y C 2.009 177.889 175.900 -0.034 0.000 1.000 297 Y CA -0.502 57.543 58.100 -0.091 0.000 1.253 297 Y CB 1.118 39.525 38.460 -0.089 0.000 1.140 297 Y HN 0.315 nan 8.280 nan 0.000 0.526 298 T N 3.987 118.543 114.554 0.003 0.000 2.777 298 T HA -0.110 4.251 4.350 0.018 0.000 0.266 298 T C -0.142 174.693 174.700 0.224 0.000 1.040 298 T CA 1.321 63.405 62.100 -0.026 0.000 1.141 298 T CB -0.021 68.659 68.868 -0.314 0.000 0.868 298 T HN 0.735 nan 8.240 nan 0.000 0.444 299 W N 0.335 121.755 121.300 0.201 0.000 3.025 299 W HA 0.637 5.314 4.660 0.029 0.000 0.343 299 W C -1.340 175.360 176.519 0.301 0.000 1.246 299 W CA -0.761 56.703 57.345 0.197 0.000 1.178 299 W CB 0.269 29.685 29.460 -0.074 0.000 1.463 299 W HN 0.056 nan 8.180 nan 0.000 0.578 300 T N -0.302 114.621 114.554 0.615 0.000 2.900 300 T HA 0.808 5.169 4.350 0.018 0.000 0.295 300 T C -1.320 173.611 174.700 0.384 0.000 1.044 300 T CA -0.806 61.589 62.100 0.492 0.000 0.995 300 T CB 1.640 70.724 68.868 0.361 0.000 1.072 300 T HN 0.691 nan 8.240 nan 0.000 0.473 301 L N 2.535 124.015 121.223 0.430 0.000 2.346 301 L HA 0.788 5.139 4.340 0.018 0.000 0.276 301 L C 0.126 177.180 176.870 0.307 0.000 1.006 301 L CA -0.791 54.239 54.840 0.316 0.000 0.817 301 L CB 2.416 44.704 42.059 0.381 0.000 1.272 301 L HN 1.112 nan 8.230 nan 0.000 0.421 302 T N -1.712 112.964 114.554 0.203 0.000 2.903 302 T HA 0.636 4.997 4.350 0.018 0.000 0.299 302 T C -0.524 174.265 174.700 0.148 0.000 1.093 302 T CA -0.688 61.522 62.100 0.182 0.000 1.002 302 T CB 2.051 70.984 68.868 0.109 0.000 1.127 302 T HN 0.377 nan 8.240 nan 0.000 0.488 303 T N 1.750 116.394 114.554 0.150 0.000 2.841 303 T HA 0.704 5.065 4.350 0.018 0.000 0.283 303 T C -0.145 174.603 174.700 0.079 0.000 1.000 303 T CA -0.722 61.442 62.100 0.108 0.000 0.977 303 T CB 1.402 70.339 68.868 0.115 0.000 0.979 303 T HN 1.028 nan 8.240 nan 0.000 0.446 304 A N 2.000 124.855 122.820 0.057 0.000 2.621 304 A HA 0.656 4.987 4.320 0.018 0.000 0.329 304 A C 1.491 179.098 177.584 0.039 0.000 1.458 304 A CA -0.453 51.609 52.037 0.041 0.000 1.052 304 A CB -0.335 18.684 19.000 0.032 0.000 1.142 304 A HN 1.017 nan 8.150 nan 0.000 0.523 305 A N 1.407 124.252 122.820 0.041 0.000 1.972 305 A HA -0.144 4.188 4.320 0.018 0.000 0.219 305 A C 1.829 179.429 177.584 0.027 0.000 1.169 305 A CA 1.676 53.735 52.037 0.037 0.000 0.635 305 A CB -0.232 18.791 19.000 0.038 0.000 0.810 305 A HN 0.807 nan 8.150 nan 0.000 0.446 306 E N -0.311 119.902 120.200 0.022 0.000 2.204 306 E HA -0.079 4.282 4.350 0.018 0.000 0.194 306 E C 1.326 177.936 176.600 0.017 0.000 0.989 306 E CA 0.829 57.238 56.400 0.016 0.000 0.824 306 E CB -0.059 29.649 29.700 0.012 0.000 0.756 306 E HN 0.675 nan 8.360 nan 0.000 0.477 307 L N -0.280 120.955 121.223 0.021 0.000 2.693 307 L HA 0.199 4.550 4.340 0.018 0.000 0.235 307 L C -0.055 176.831 176.870 0.025 0.000 1.127 307 L CA -0.021 54.832 54.840 0.021 0.000 0.914 307 L CB -0.173 41.898 42.059 0.021 0.000 1.193 307 L HN 0.048 nan 8.230 nan 0.000 0.502 308 N N -0.459 118.258 118.700 0.028 0.000 2.721 308 N HA -0.160 4.591 4.740 0.018 0.000 0.249 308 N C -0.646 174.887 175.510 0.038 0.000 1.072 308 N CA -0.012 53.057 53.050 0.033 0.000 0.710 308 N CB -1.128 37.377 38.487 0.031 0.000 0.993 308 N HN 0.047 nan 8.380 nan 0.000 0.547 309 V N 0.485 120.422 119.914 0.038 0.000 2.487 309 V HA 0.419 4.550 4.120 0.018 0.000 0.298 309 V C 0.385 176.505 176.094 0.042 0.000 1.028 309 V CA -0.388 61.935 62.300 0.039 0.000 0.860 309 V CB 2.108 33.951 31.823 0.034 0.000 0.991 309 V HN 0.120 nan 8.190 nan 0.000 0.427 310 T N 4.530 119.108 114.554 0.039 0.000 2.895 310 T HA 0.501 4.862 4.350 0.018 0.000 0.283 310 T C -0.566 174.149 174.700 0.024 0.000 1.014 310 T CA -0.429 61.696 62.100 0.042 0.000 1.037 310 T CB 1.622 70.513 68.868 0.039 0.000 1.006 310 T HN 0.796 nan 8.240 nan 0.000 0.468 311 E N 1.899 122.117 120.200 0.030 0.000 2.210 311 E HA 0.347 4.708 4.350 0.018 0.000 0.266 311 E C -1.177 175.419 176.600 -0.007 0.000 0.883 311 E CA -0.652 55.752 56.400 0.007 0.000 0.761 311 E CB 1.357 31.070 29.700 0.022 0.000 1.156 311 E HN 0.537 nan 8.360 nan 0.000 0.412 312 Q N 5.969 125.724 119.800 -0.074 0.000 2.381 312 Q HA 0.315 4.666 4.340 0.018 0.000 0.263 312 Q C -1.119 174.795 176.000 -0.143 0.000 1.030 312 Q CA -0.802 54.907 55.803 -0.157 0.000 0.772 312 Q CB 0.830 29.352 28.738 -0.361 0.000 1.232 312 Q HN 0.514 nan 8.270 nan 0.000 0.476 313 I N 4.378 124.909 120.570 -0.066 0.000 2.336 313 I HA 0.306 4.487 4.170 0.018 0.000 0.292 313 I C -0.128 175.860 176.117 -0.215 0.000 0.991 313 I CA -0.703 60.511 61.300 -0.144 0.000 1.227 313 I CB 1.408 39.332 38.000 -0.126 0.000 1.366 313 I HN 0.385 nan 8.210 nan 0.000 0.466 314 V N 6.904 126.672 119.914 -0.243 0.000 2.427 314 V HA 0.306 4.437 4.120 0.018 0.000 0.286 314 V C 0.916 176.848 176.094 -0.271 0.000 1.034 314 V CA -0.406 61.828 62.300 -0.110 0.000 0.893 314 V CB 1.299 33.109 31.823 -0.022 0.000 0.982 314 V HN 0.683 nan 8.190 nan 0.000 0.452 315 H N 2.508 121.643 119.070 0.109 0.000 2.594 315 H HA 0.248 4.818 4.556 0.023 0.000 0.274 315 H C 0.554 175.902 175.328 0.033 0.000 0.982 315 H CA 0.952 57.041 56.048 0.068 0.000 1.228 315 H CB 1.274 31.090 29.762 0.091 0.000 1.447 315 H HN 0.766 nan 8.280 nan 0.000 0.485 316 c N 0.263 118.946 118.600 0.139 0.000 3.288 316 c HA 0.676 5.257 4.570 0.018 0.000 0.318 316 c C -0.442 173.663 174.090 0.025 0.000 1.356 316 c CA -1.283 55.076 56.329 0.050 0.000 1.359 316 c CB 2.229 44.749 42.510 0.017 0.000 1.688 316 c HN 0.184 nan 8.230 nan 0.000 0.467 317 R N 0.529 121.027 120.500 -0.004 0.000 2.312 317 R HA 0.583 4.934 4.340 0.018 0.000 0.311 317 R C -0.410 175.861 176.300 -0.049 0.000 1.004 317 R CA -0.206 55.890 56.100 -0.007 0.000 0.902 317 R CB 0.972 31.272 30.300 -0.001 0.000 1.073 317 R HN 0.862 nan 8.270 nan 0.000 0.457 318 c N 4.712 123.278 118.600 -0.056 0.000 2.676 318 c HA 0.143 4.724 4.570 0.018 0.000 0.416 318 c C -1.586 172.461 174.090 -0.072 0.000 1.299 318 c CA -0.990 55.288 56.329 -0.085 0.000 2.048 318 c CB -0.358 42.116 42.510 -0.061 0.000 2.713 318 c HN 0.584 nan 8.230 nan 0.000 0.624 319 P HA 0.077 nan 4.420 nan 0.000 0.270 319 P C -0.091 177.206 177.300 -0.005 0.000 1.227 319 P CA -0.161 62.876 63.100 -0.104 0.000 0.788 319 P CB 0.383 31.941 31.700 -0.237 0.000 0.926 320 R N 2.334 122.838 120.500 0.007 0.000 2.698 320 R HA -0.087 4.264 4.340 0.018 0.000 0.266 320 R C 0.367 176.702 176.300 0.058 0.000 1.026 320 R CA 0.505 56.625 56.100 0.032 0.000 1.102 320 R CB -0.702 29.613 30.300 0.024 0.000 0.978 320 R HN 0.598 nan 8.270 nan 0.000 0.436 321 N N 0.862 119.596 118.700 0.057 0.000 2.776 321 N HA -0.182 4.569 4.740 0.018 0.000 0.249 321 N C -1.805 173.741 175.510 0.059 0.000 1.111 321 N CA 1.246 54.328 53.050 0.053 0.000 0.711 321 N CB -0.737 37.775 38.487 0.043 0.000 1.065 321 N HN 0.592 nan 8.380 nan 0.000 0.556 322 S N -1.005 114.742 115.700 0.079 0.000 2.664 322 S HA 0.772 5.253 4.470 0.018 0.000 0.304 322 S C -0.518 174.116 174.600 0.058 0.000 1.099 322 S CA -0.413 57.833 58.200 0.076 0.000 1.003 322 S CB 2.556 65.842 63.200 0.144 0.000 1.092 322 S HN 0.258 nan 8.310 nan 0.000 0.525 323 V N 1.857 121.802 119.914 0.053 0.000 2.864 323 V HA 0.751 4.882 4.120 0.018 0.000 0.314 323 V C -0.194 175.965 176.094 0.109 0.000 1.073 323 V CA -0.518 61.830 62.300 0.080 0.000 0.956 323 V CB 2.099 33.967 31.823 0.074 0.000 1.023 323 V HN 1.107 nan 8.190 nan 0.000 0.435 324 T N 3.146 117.746 114.554 0.076 0.000 2.922 324 T HA 0.754 5.115 4.350 0.018 0.000 0.285 324 T C -0.778 174.086 174.700 0.272 0.000 1.005 324 T CA -0.255 61.846 62.100 0.002 0.000 1.061 324 T CB 1.322 69.950 68.868 -0.401 0.000 1.007 324 T HN 1.191 nan 8.240 nan 0.000 0.502 325 Y N 0.216 120.592 120.300 0.127 0.000 2.592 325 Y HA 0.645 5.206 4.550 0.019 0.000 0.334 325 Y C -1.416 174.517 175.900 0.055 0.000 1.136 325 Y CA -1.958 56.242 58.100 0.166 0.000 1.042 325 Y CB 0.822 39.326 38.460 0.073 0.000 1.325 325 Y HN 0.712 nan 8.280 nan 0.000 0.457 326 L N 2.511 123.667 121.223 -0.111 0.000 2.410 326 L HA 0.393 4.744 4.340 0.018 0.000 0.273 326 L C 0.603 177.287 176.870 -0.310 0.000 1.144 326 L CA 1.214 55.648 54.840 -0.676 0.000 0.863 326 L CB 1.130 42.864 42.059 -0.542 0.000 1.140 326 L HN 1.077 nan 8.230 nan 0.000 0.463 327 T N 3.369 117.689 114.554 -0.390 0.000 2.989 327 T HA 0.340 4.701 4.350 0.018 0.000 0.250 327 T C 0.336 174.966 174.700 -0.116 0.000 0.981 327 T CA 0.314 62.317 62.100 -0.163 0.000 0.980 327 T CB 0.173 68.927 68.868 -0.190 0.000 1.133 327 T HN 0.615 nan 8.240 nan 0.000 0.489 328 K N 0.698 120.976 120.400 -0.203 0.000 2.555 328 K HA 0.577 4.908 4.320 0.018 0.000 0.279 328 K C -1.418 175.054 176.600 -0.215 0.000 0.986 328 K CA -1.038 55.137 56.287 -0.187 0.000 0.880 328 K CB 2.428 34.796 32.500 -0.220 0.000 1.474 328 K HN 0.188 nan 8.250 nan 0.000 0.433 329 R N 0.265 120.634 120.500 -0.217 0.000 2.808 329 R HA 0.537 4.888 4.340 0.018 0.000 0.272 329 R C -1.416 174.776 176.300 -0.180 0.000 0.995 329 R CA -0.966 54.957 56.100 -0.294 0.000 0.917 329 R CB 2.198 32.195 30.300 -0.504 0.000 1.217 329 R HN 0.752 nan 8.270 nan 0.000 0.471 330 E N 0.611 120.755 120.200 -0.093 0.000 2.392 330 E HA 0.436 4.797 4.350 0.018 0.000 0.279 330 E C -2.993 173.651 176.600 0.073 0.000 0.964 330 E CA -2.563 53.846 56.400 0.014 0.000 0.777 330 E CB 2.498 32.156 29.700 -0.071 0.000 1.249 330 E HN 0.300 nan 8.360 nan 0.000 0.449 331 P HA 0.078 nan 4.420 nan 0.000 0.268 331 P C 0.478 177.718 177.300 -0.100 0.000 1.204 331 P CA 0.036 63.050 63.100 -0.143 0.000 0.768 331 P CB 0.557 32.166 31.700 -0.153 0.000 0.842 332 I N 1.387 121.888 120.570 -0.116 0.000 2.226 332 I HA -0.138 4.043 4.170 0.018 0.000 0.245 332 I C 1.481 177.564 176.117 -0.056 0.000 1.100 332 I CA 1.569 62.829 61.300 -0.067 0.000 1.374 332 I CB -1.047 36.922 38.000 -0.052 0.000 1.057 332 I HN 0.644 nan 8.210 nan 0.000 0.413 333 G N 0.598 109.355 108.800 -0.073 0.000 2.752 333 G HA2 -0.369 3.602 3.960 0.018 0.000 0.234 333 G HA3 -0.369 3.602 3.960 0.018 0.000 0.234 333 G C 0.243 175.121 174.900 -0.038 0.000 1.367 333 G CA 0.007 45.074 45.100 -0.055 0.000 0.879 333 G HN 0.535 nan 8.290 nan 0.000 0.563 334 N N -0.285 118.397 118.700 -0.030 0.000 2.727 334 N HA -0.160 4.591 4.740 0.018 0.000 0.249 334 N C 0.707 176.205 175.510 -0.020 0.000 1.048 334 N CA 2.305 55.343 53.050 -0.020 0.000 0.714 334 N CB -0.949 37.530 38.487 -0.013 0.000 0.959 334 N HN 1.326 nan 8.380 nan 0.000 0.544 335 D N -2.536 117.849 120.400 -0.026 0.000 3.079 335 D HA -0.171 4.480 4.640 0.018 0.000 0.214 335 D C -0.856 175.430 176.300 -0.024 0.000 1.145 335 D CA 1.508 55.493 54.000 -0.025 0.000 0.958 335 D CB -1.509 39.281 40.800 -0.017 0.000 1.117 335 D HN 0.480 nan 8.370 nan 0.000 0.416 336 S N 1.354 117.038 115.700 -0.027 0.000 2.420 336 S HA 0.455 4.936 4.470 0.018 0.000 0.313 336 S C -2.138 172.438 174.600 -0.041 0.000 1.079 336 S CA -0.996 57.190 58.200 -0.023 0.000 1.104 336 S CB 2.012 65.204 63.200 -0.014 0.000 0.969 336 S HN 0.016 nan 8.310 nan 0.000 0.471 337 P HA 0.540 nan 4.420 nan 0.000 0.275 337 P C 0.552 177.809 177.300 -0.071 0.000 1.228 337 P CA 0.331 63.393 63.100 -0.062 0.000 0.786 337 P CB 0.612 32.288 31.700 -0.041 0.000 0.927 338 G N 0.975 109.687 108.800 -0.146 0.000 2.409 338 G HA2 -0.068 3.903 3.960 0.018 0.000 0.421 338 G HA3 -0.068 3.903 3.960 0.018 0.000 0.421 338 G C -1.745 172.984 174.900 -0.285 0.000 1.259 338 G CA -0.885 44.115 45.100 -0.166 0.000 1.011 338 G HN 0.386 nan 8.290 nan 0.000 0.497 339 Y N 0.154 120.374 120.300 -0.133 0.000 2.457 339 Y HA 0.717 5.277 4.550 0.017 0.000 0.333 339 Y C 1.024 176.668 175.900 -0.428 0.000 1.119 339 Y CA -0.613 57.277 58.100 -0.351 0.000 1.143 339 Y CB 1.758 39.832 38.460 -0.643 0.000 1.230 339 Y HN 0.664 nan 8.280 nan 0.000 0.469 340 R N 2.149 122.524 120.500 -0.208 0.000 2.312 340 R HA 0.354 4.705 4.340 0.018 0.000 0.311 340 R C -1.925 174.158 176.300 -0.361 0.000 1.004 340 R CA -0.446 55.549 56.100 -0.175 0.000 0.902 340 R CB 0.518 30.782 30.300 -0.060 0.000 1.073 340 R HN 0.701 nan 8.270 nan 0.000 0.457 341 Y N 4.354 124.713 120.300 0.098 0.000 2.331 341 Y HA 0.314 4.874 4.550 0.017 0.000 0.338 341 Y C -0.490 175.436 175.900 0.043 0.000 0.992 341 Y CA -0.946 57.164 58.100 0.017 0.000 1.121 341 Y CB 1.476 39.992 38.460 0.094 0.000 1.184 341 Y HN 0.351 nan 8.280 nan 0.000 0.469 342 L N 4.639 125.809 121.223 -0.089 0.000 2.307 342 L HA 0.478 4.829 4.340 0.018 0.000 0.284 342 L C -0.976 175.740 176.870 -0.258 0.000 1.023 342 L CA -0.671 54.078 54.840 -0.153 0.000 0.810 342 L CB 0.365 42.046 42.059 -0.630 0.000 1.231 342 L HN 0.405 nan 8.230 nan 0.000 0.423 343 F N 1.606 121.490 119.950 -0.110 0.000 2.508 343 F HA 0.836 5.376 4.527 0.022 0.000 0.325 343 F C 0.485 176.064 175.800 -0.368 0.000 1.090 343 F CA -0.566 57.247 58.000 -0.311 0.000 0.945 343 F CB 1.850 40.544 39.000 -0.509 0.000 1.156 343 F HN 0.551 nan 8.300 nan 0.000 0.463 344 A N 0.876 123.427 122.820 -0.450 0.000 2.389 344 A HA 0.837 5.168 4.320 0.018 0.000 0.293 344 A C -1.448 175.930 177.584 -0.342 0.000 1.186 344 A CA -0.614 51.176 52.037 -0.412 0.000 0.828 344 A CB 0.884 19.645 19.000 -0.399 0.000 1.369 344 A HN 0.796 nan 8.150 nan 0.000 0.446 345 c N 0.030 118.584 118.600 -0.077 0.000 2.417 345 c HA 0.823 5.404 4.570 0.018 0.000 0.324 345 c C 0.457 174.658 174.090 0.184 0.000 1.240 345 c CA -0.471 55.898 56.329 0.068 0.000 1.632 345 c CB 0.724 43.243 42.510 0.015 0.000 2.241 345 c HN 0.760 nan 8.230 nan 0.000 0.499 346 S N 3.483 119.255 115.700 0.120 0.000 2.557 346 S HA 0.677 5.158 4.470 0.018 0.000 0.291 346 S C -2.796 171.615 174.600 -0.315 0.000 1.116 346 S CA -0.906 57.198 58.200 -0.161 0.000 0.992 346 S CB 1.511 64.670 63.200 -0.069 0.000 1.028 346 S HN 0.629 nan 8.310 nan 0.000 0.484 347 P HA 0.250 nan 4.420 nan 0.000 0.272 347 P C -0.957 176.243 177.300 -0.166 0.000 1.223 347 P CA -0.411 62.437 63.100 -0.420 0.000 0.784 347 P CB 0.403 31.805 31.700 -0.497 0.000 0.923 348 L N 1.743 122.915 121.223 -0.086 0.000 2.305 348 L HA 0.400 4.751 4.340 0.018 0.000 0.281 348 L C 1.037 177.884 176.870 -0.038 0.000 1.085 348 L CA 0.305 55.118 54.840 -0.045 0.000 0.813 348 L CB 0.413 42.462 42.059 -0.016 0.000 1.157 348 L HN 0.329 nan 8.230 nan 0.000 0.436 349 T N 1.771 116.306 114.554 -0.032 0.000 2.916 349 T HA 0.387 4.748 4.350 0.018 0.000 0.292 349 T C -0.432 174.257 174.700 -0.019 0.000 1.055 349 T CA -0.753 61.333 62.100 -0.023 0.000 1.009 349 T CB 1.900 70.755 68.868 -0.023 0.000 1.118 349 T HN 0.480 nan 8.240 nan 0.000 0.497 350 R N 1.488 121.980 120.500 -0.013 0.000 2.389 350 R HA 0.491 4.842 4.340 0.018 0.000 0.295 350 R C -1.355 174.936 176.300 -0.016 0.000 1.075 350 R CA -0.428 55.666 56.100 -0.011 0.000 1.005 350 R CB 0.132 30.429 30.300 -0.005 0.000 0.987 350 R HN 0.370 nan 8.270 nan 0.000 0.452 351 L N 4.769 125.981 121.223 -0.018 0.000 2.404 351 L HA 0.414 4.765 4.340 0.018 0.000 0.272 351 L C -0.615 176.243 176.870 -0.020 0.000 0.980 351 L CA -0.388 54.439 54.840 -0.022 0.000 0.836 351 L CB 1.544 43.586 42.059 -0.029 0.000 1.238 351 L HN 0.636 nan 8.230 nan 0.000 0.408 352 R N 3.327 123.816 120.500 -0.018 0.000 2.491 352 R HA 0.257 4.608 4.340 0.018 0.000 0.283 352 R C -0.401 175.884 176.300 -0.025 0.000 1.072 352 R CA -0.462 55.627 56.100 -0.019 0.000 1.048 352 R CB 0.352 30.642 30.300 -0.016 0.000 0.983 352 R HN 0.637 nan 8.270 nan 0.000 0.450 353 c N 3.184 121.766 118.600 -0.030 0.000 2.642 353 c HA 0.021 4.602 4.570 0.018 0.000 0.420 353 c C 0.977 175.049 174.090 -0.031 0.000 1.349 353 c CA -0.286 56.023 56.329 -0.033 0.000 1.821 353 c CB -0.140 42.346 42.510 -0.041 0.000 2.637 353 c HN 0.633 nan 8.230 nan 0.000 0.605 354 Q N 1.669 121.456 119.800 -0.021 0.000 2.394 354 Q HA 0.171 4.522 4.340 0.018 0.000 0.248 354 Q C 0.076 176.069 176.000 -0.012 0.000 0.992 354 Q CA -0.010 55.784 55.803 -0.015 0.000 0.888 354 Q CB 0.592 29.326 28.738 -0.007 0.000 1.257 354 Q HN 0.611 nan 8.270 nan 0.000 0.462 355 R N 1.707 122.199 120.500 -0.014 0.000 2.484 355 R HA -0.052 4.299 4.340 0.018 0.000 0.293 355 R C 0.198 176.509 176.300 0.017 0.000 1.023 355 R CA 0.408 56.499 56.100 -0.014 0.000 1.037 355 R CB 0.131 30.424 30.300 -0.013 0.000 0.951 355 R HN 0.642 nan 8.270 nan 0.000 0.418 356 K N -0.279 120.144 120.400 0.038 0.000 3.500 356 K HA -0.271 4.060 4.320 0.018 0.000 0.313 356 K C -0.105 176.615 176.600 0.200 0.000 1.338 356 K CA 1.482 57.826 56.287 0.094 0.000 0.963 356 K CB -1.032 31.493 32.500 0.042 0.000 1.267 356 K HN 0.839 nan 8.250 nan 0.000 0.448 357 Q N 1.429 121.314 119.800 0.141 0.000 2.354 357 Q HA 0.377 4.728 4.340 0.018 0.000 0.244 357 Q C -2.450 173.596 176.000 0.077 0.000 0.969 357 Q CA -1.749 54.131 55.803 0.129 0.000 0.885 357 Q CB 0.527 29.284 28.738 0.032 0.000 1.241 357 Q HN -0.158 nan 8.270 nan 0.000 0.461 358 P HA -0.039 nan 4.420 nan 0.000 0.268 358 P C 0.118 177.256 177.300 -0.270 0.000 1.205 358 P CA -0.367 62.370 63.100 -0.604 0.000 0.771 358 P CB 0.664 31.997 31.700 -0.611 0.000 0.858 359 c N 1.081 119.543 118.600 -0.230 0.000 2.865 359 c HA 0.430 5.011 4.570 0.018 0.000 0.280 359 c C 0.682 174.690 174.090 -0.136 0.000 1.255 359 c CA -0.063 56.195 56.329 -0.119 0.000 1.705 359 c CB -1.056 41.427 42.510 -0.044 0.000 2.080 359 c HN 0.577 nan 8.230 nan 0.000 0.591 360 K N 0.625 120.911 120.400 -0.190 0.000 2.543 360 K HA 0.670 5.001 4.320 0.018 0.000 0.255 360 K C -1.819 174.554 176.600 -0.378 0.000 0.934 360 K CA -0.556 55.556 56.287 -0.292 0.000 0.810 360 K CB 1.273 33.580 32.500 -0.323 0.000 1.315 360 K HN 0.354 nan 8.250 nan 0.000 0.433 361 L N 3.919 124.881 121.223 -0.435 0.000 2.334 361 L HA 0.631 4.982 4.340 0.018 0.000 0.273 361 L C -1.003 175.584 176.870 -0.472 0.000 1.013 361 L CA -0.991 53.671 54.840 -0.297 0.000 0.816 361 L CB 1.251 43.219 42.059 -0.152 0.000 1.278 361 L HN 0.528 nan 8.230 nan 0.000 0.431 362 F N -0.435 119.532 119.950 0.028 0.000 2.540 362 F HA 0.479 5.017 4.527 0.017 0.000 0.317 362 F C 0.089 175.898 175.800 0.015 0.000 1.104 362 F CA -0.650 57.343 58.000 -0.012 0.000 0.913 362 F CB 2.358 41.340 39.000 -0.029 0.000 1.170 362 F HN 0.218 nan 8.300 nan 0.000 0.450 363 T N 3.032 117.657 114.554 0.119 0.000 2.791 363 T HA 0.536 4.898 4.350 0.018 0.000 0.288 363 T C -0.793 173.917 174.700 0.017 0.000 0.999 363 T CA -0.554 61.605 62.100 0.098 0.000 0.952 363 T CB 1.168 70.091 68.868 0.092 0.000 0.938 363 T HN 0.276 nan 8.240 nan 0.000 0.444 364 V N 4.568 124.497 119.914 0.025 0.000 2.350 364 V HA 0.491 4.622 4.120 0.018 0.000 0.285 364 V C 0.227 176.312 176.094 -0.016 0.000 1.014 364 V CA -0.918 61.325 62.300 -0.095 0.000 0.831 364 V CB 1.291 32.949 31.823 -0.275 0.000 1.000 364 V HN 0.693 nan 8.190 nan 0.000 0.433 365 R N 4.494 124.985 120.500 -0.015 0.000 2.255 365 R HA 0.391 4.742 4.340 0.018 0.000 0.326 365 R C -0.006 176.285 176.300 -0.015 0.000 0.986 365 R CA -0.686 55.418 56.100 0.005 0.000 0.847 365 R CB 0.928 31.244 30.300 0.025 0.000 1.111 365 R HN 0.693 nan 8.270 nan 0.000 0.452 366 K N 4.347 124.736 120.400 -0.019 0.000 2.383 366 K HA 0.036 4.367 4.320 0.018 0.000 0.286 366 K C 0.251 176.816 176.600 -0.059 0.000 1.051 366 K CA -0.156 56.105 56.287 -0.043 0.000 0.974 366 K CB 0.715 33.194 32.500 -0.035 0.000 0.968 366 K HN 0.587 nan 8.250 nan 0.000 0.475 367 R N 2.459 122.894 120.500 -0.110 0.000 2.142 367 R HA 0.123 4.474 4.340 0.018 0.000 0.204 367 R C 0.380 176.605 176.300 -0.124 0.000 1.059 367 R CA 0.973 56.990 56.100 -0.139 0.000 1.055 367 R CB 0.312 30.441 30.300 -0.286 0.000 0.976 367 R HN 0.722 nan 8.270 nan 0.000 0.483 368 Q N -0.644 119.075 119.800 -0.136 0.000 2.553 368 Q HA 0.230 4.581 4.340 0.018 0.000 0.293 368 Q C 0.185 176.144 176.000 -0.068 0.000 1.038 368 Q CA -0.791 54.964 55.803 -0.080 0.000 0.777 368 Q CB 1.638 30.328 28.738 -0.080 0.000 1.487 368 Q HN -0.182 nan 8.270 nan 0.000 0.426 369 E N 0.259 120.450 120.200 -0.015 0.000 2.160 369 E HA -0.100 4.262 4.350 0.018 0.000 0.195 369 E C 0.441 176.810 176.600 -0.384 0.000 0.991 369 E CA 1.481 57.806 56.400 -0.125 0.000 0.810 369 E CB 0.118 29.819 29.700 0.002 0.000 0.742 369 E HN 0.440 nan 8.360 nan 0.000 0.466 370 F N -0.151 119.770 119.950 -0.049 0.000 2.805 370 F HA 0.341 4.878 4.527 0.017 0.000 0.317 370 F C 0.249 176.002 175.800 -0.078 0.000 1.146 370 F CA -0.246 57.729 58.000 -0.042 0.000 1.265 370 F CB 0.911 39.890 39.000 -0.034 0.000 0.992 370 F HN -0.179 nan 8.300 nan 0.000 0.511 371 L N 0.750 121.944 121.223 -0.048 0.000 2.516 371 L HA 0.516 4.867 4.340 0.018 0.000 0.267 371 L C -1.696 175.046 176.870 -0.213 0.000 0.957 371 L CA -0.508 54.218 54.840 -0.190 0.000 0.860 371 L CB 1.454 43.275 42.059 -0.397 0.000 1.265 371 L HN -0.141 nan 8.230 nan 0.000 0.403 372 D N 3.370 123.702 120.400 -0.113 0.000 2.269 372 D HA 0.279 4.930 4.640 0.018 0.000 0.244 372 D C -1.073 175.264 176.300 0.062 0.000 0.992 372 D CA -0.241 53.729 54.000 -0.049 0.000 0.894 372 D CB 2.535 43.343 40.800 0.014 0.000 1.248 372 D HN 0.517 nan 8.370 nan 0.000 0.468 373 E N 1.026 121.298 120.200 0.121 0.000 2.109 373 E HA 0.432 4.793 4.350 0.018 0.000 0.278 373 E C -1.475 175.180 176.600 0.091 0.000 0.954 373 E CA -0.609 55.994 56.400 0.337 0.000 0.779 373 E CB 1.037 30.957 29.700 0.366 0.000 1.093 373 E HN 0.053 nan 8.360 nan 0.000 0.401 374 V N 4.657 124.573 119.914 0.003 0.000 2.540 374 V HA 0.375 4.506 4.120 0.018 0.000 0.302 374 V C -0.540 175.450 176.094 -0.173 0.000 1.035 374 V CA -1.103 61.057 62.300 -0.232 0.000 0.873 374 V CB 1.931 33.300 31.823 -0.757 0.000 0.992 374 V HN 0.673 nan 8.190 nan 0.000 0.428 375 N N 3.773 122.406 118.700 -0.111 0.000 2.372 375 N HA 0.672 5.423 4.740 0.018 0.000 0.291 375 N C -0.925 174.538 175.510 -0.080 0.000 1.024 375 N CA -0.357 52.660 53.050 -0.055 0.000 0.873 375 N CB 2.220 40.713 38.487 0.011 0.000 1.206 375 N HN 0.556 nan 8.380 nan 0.000 0.486 376 I N 1.332 121.856 120.570 -0.077 0.000 2.493 376 I HA 0.350 4.531 4.170 0.018 0.000 0.298 376 I C -0.414 175.625 176.117 -0.130 0.000 0.998 376 I CA -0.746 60.459 61.300 -0.158 0.000 1.137 376 I CB 1.449 39.386 38.000 -0.105 0.000 1.310 376 I HN 0.304 nan 8.210 nan 0.000 0.445 377 N N 3.137 121.711 118.700 -0.210 0.000 2.576 377 N HA 0.168 4.919 4.740 0.018 0.000 0.269 377 N C -0.799 174.602 175.510 -0.181 0.000 1.058 377 N CA -0.267 52.699 53.050 -0.140 0.000 0.860 377 N CB 1.676 40.102 38.487 -0.101 0.000 1.249 377 N HN 0.476 nan 8.380 nan 0.000 0.525 378 S N 2.000 117.622 115.700 -0.130 0.000 2.533 378 S HA 0.234 4.715 4.470 0.018 0.000 0.282 378 S C 0.924 175.469 174.600 -0.092 0.000 1.304 378 S CA -0.231 57.901 58.200 -0.113 0.000 1.063 378 S CB 0.335 63.498 63.200 -0.062 0.000 0.881 378 S HN 0.506 nan 8.310 nan 0.000 0.493 379 L N 3.600 124.765 121.223 -0.096 0.000 2.467 379 L HA 0.338 4.689 4.340 0.018 0.000 0.213 379 L C 0.527 177.361 176.870 -0.060 0.000 1.053 379 L CA -0.110 54.681 54.840 -0.081 0.000 0.847 379 L CB 0.405 42.405 42.059 -0.097 0.000 1.075 379 L HN 0.878 nan 8.230 nan 0.000 0.479 380 c N -2.764 115.804 118.600 -0.054 0.000 3.292 380 c HA 0.584 5.165 4.570 0.018 0.000 0.338 380 c C -1.276 172.799 174.090 -0.025 0.000 1.323 380 c CA -1.096 55.210 56.329 -0.038 0.000 1.232 380 c CB 1.347 43.834 42.510 -0.039 0.000 1.517 380 c HN 0.103 nan 8.230 nan 0.000 0.470 381 Q N 0.789 120.579 119.800 -0.016 0.000 2.278 381 Q HA 0.561 4.912 4.340 0.018 0.000 0.257 381 Q C -0.066 175.932 176.000 -0.004 0.000 0.928 381 Q CA -0.030 55.772 55.803 -0.002 0.000 0.932 381 Q CB 1.109 29.848 28.738 0.002 0.000 1.221 381 Q HN 0.870 nan 8.270 nan 0.000 0.434 382 c N 4.948 123.555 118.600 0.011 0.000 2.657 382 c HA 0.389 4.970 4.570 0.018 0.000 0.404 382 c C -1.489 172.604 174.090 0.004 0.000 1.291 382 c CA -0.850 55.479 56.329 0.001 0.000 2.218 382 c CB -0.440 42.105 42.510 0.058 0.000 2.687 382 c HN 0.734 nan 8.230 nan 0.000 0.634 383 P HA 0.120 nan 4.420 nan 0.000 0.274 383 P C -0.682 176.693 177.300 0.126 0.000 1.256 383 P CA -0.450 62.648 63.100 -0.004 0.000 0.795 383 P CB 0.386 32.035 31.700 -0.085 0.000 1.038 384 K N -0.084 120.385 120.400 0.116 0.000 2.569 384 K HA 0.040 4.371 4.320 0.018 0.000 0.280 384 K C 1.207 177.925 176.600 0.196 0.000 0.984 384 K CA 1.460 57.821 56.287 0.124 0.000 1.064 384 K CB -0.765 31.784 32.500 0.081 0.000 0.866 384 K HN 0.827 nan 8.250 nan 0.000 0.492 385 G N 2.540 111.402 108.800 0.104 0.000 2.184 385 G HA2 -0.261 3.710 3.960 0.018 0.000 0.264 385 G HA3 -0.261 3.710 3.960 0.018 0.000 0.264 385 G C -0.441 174.407 174.900 -0.086 0.000 0.975 385 G CA 0.673 45.777 45.100 0.007 0.000 0.642 385 G HN 0.791 nan 8.290 nan 0.000 0.536 386 H N -0.693 118.395 119.070 0.029 0.000 2.670 386 H HA 0.866 5.433 4.556 0.018 0.000 0.361 386 H C 0.508 175.859 175.328 0.039 0.000 1.169 386 H CA -0.573 55.497 56.048 0.037 0.000 1.198 386 H CB 1.193 30.981 29.762 0.043 0.000 1.700 386 H HN 0.292 nan 8.280 nan 0.000 0.542 387 R N 0.496 121.102 120.500 0.177 0.000 2.771 387 R HA 0.463 4.814 4.340 0.018 0.000 0.274 387 R C -1.263 175.115 176.300 0.129 0.000 0.987 387 R CA -0.835 55.337 56.100 0.121 0.000 0.908 387 R CB 2.370 32.721 30.300 0.084 0.000 1.213 387 R HN 0.543 nan 8.270 nan 0.000 0.468 388 c N 3.057 121.721 118.600 0.107 0.000 2.369 388 c HA 0.460 5.041 4.570 0.018 0.000 0.358 388 c C -2.048 172.128 174.090 0.142 0.000 1.274 388 c CA -1.921 54.475 56.329 0.113 0.000 1.935 388 c CB 0.122 42.677 42.510 0.075 0.000 2.431 388 c HN 0.529 nan 8.230 nan 0.000 0.545 389 P HA 0.074 nan 4.420 nan 0.000 0.265 389 P C 0.244 177.740 177.300 0.327 0.000 1.193 389 P CA 0.456 63.689 63.100 0.221 0.000 0.765 389 P CB 0.671 32.518 31.700 0.245 0.000 0.823 390 S N 0.461 116.331 115.700 0.283 0.000 2.511 390 S HA 0.054 4.535 4.470 0.018 0.000 0.214 390 S C 0.500 175.377 174.600 0.463 0.000 0.997 390 S CA 0.186 58.595 58.200 0.347 0.000 0.908 390 S CB -0.203 63.113 63.200 0.194 0.000 0.803 390 S HN 0.557 nan 8.310 nan 0.000 0.504 391 H N 1.346 120.493 119.070 0.129 0.000 2.637 391 H HA 0.257 4.824 4.556 0.018 0.000 0.363 391 H C 0.830 175.854 175.328 -0.507 0.000 1.131 391 H CA -0.237 55.740 56.048 -0.117 0.000 1.183 391 H CB 1.387 31.001 29.762 -0.248 0.000 1.637 391 H HN 0.362 nan 8.280 nan 0.000 0.531 392 H N 2.388 120.763 119.070 -1.159 0.000 2.518 392 H HA -0.087 4.480 4.556 0.018 0.000 0.289 392 H C 0.888 175.850 175.328 -0.610 0.000 1.051 392 H CA 1.425 56.698 56.048 -1.292 0.000 1.280 392 H CB -0.209 28.647 29.762 -1.510 0.000 1.380 392 H HN 0.481 nan 8.280 nan 0.000 0.566 393 T N -2.245 111.968 114.554 -0.569 0.000 3.107 393 T HA 0.092 4.453 4.350 0.018 0.000 0.249 393 T C 0.828 175.456 174.700 -0.121 0.000 1.096 393 T CA -0.384 61.538 62.100 -0.297 0.000 1.012 393 T CB 0.252 68.979 68.868 -0.235 0.000 0.977 393 T HN 0.312 nan 8.240 nan 0.000 0.527 394 Q N 1.791 121.540 119.800 -0.086 0.000 2.492 394 Q HA 0.352 4.703 4.340 0.018 0.000 0.238 394 Q C -0.102 175.907 176.000 0.015 0.000 1.045 394 Q CA -0.336 55.453 55.803 -0.023 0.000 0.934 394 Q CB 0.531 29.279 28.738 0.016 0.000 1.276 394 Q HN 0.276 nan 8.270 nan 0.000 0.521 395 S N 0.064 115.782 115.700 0.030 0.000 2.560 395 S HA 0.284 4.765 4.470 0.018 0.000 0.284 395 S C 0.877 175.533 174.600 0.094 0.000 1.327 395 S CA 0.503 58.734 58.200 0.053 0.000 1.055 395 S CB 0.556 63.780 63.200 0.040 0.000 0.868 395 S HN 0.919 nan 8.310 nan 0.000 0.506 396 G N 1.115 109.985 108.800 0.117 0.000 2.157 396 G HA2 -0.217 3.754 3.960 0.018 0.000 0.248 396 G HA3 -0.217 3.754 3.960 0.018 0.000 0.248 396 G C -0.080 174.984 174.900 0.273 0.000 0.979 396 G CA -0.033 45.176 45.100 0.182 0.000 0.650 396 G HN 0.725 nan 8.290 nan 0.000 0.529 397 V N 1.729 121.774 119.914 0.219 0.000 2.370 397 V HA 0.592 4.723 4.120 0.018 0.000 0.283 397 V C 0.541 176.807 176.094 0.287 0.000 1.023 397 V CA -0.695 61.768 62.300 0.272 0.000 0.857 397 V CB 1.654 33.565 31.823 0.147 0.000 0.985 397 V HN 0.296 nan 8.190 nan 0.000 0.443 398 I N 4.223 124.999 120.570 0.344 0.000 2.321 398 I HA 0.522 4.703 4.170 0.018 0.000 0.291 398 I C 0.848 177.084 176.117 0.198 0.000 0.998 398 I CA -0.422 61.030 61.300 0.252 0.000 1.227 398 I CB 1.582 39.727 38.000 0.241 0.000 1.368 398 I HN 0.693 nan 8.210 nan 0.000 0.466 399 A N 5.280 128.149 122.820 0.082 0.000 2.520 399 A HA 0.511 4.842 4.320 0.018 0.000 0.245 399 A C 0.643 178.099 177.584 -0.214 0.000 1.072 399 A CA 0.236 52.105 52.037 -0.280 0.000 0.761 399 A CB -0.028 18.829 19.000 -0.239 0.000 1.004 399 A HN 0.881 nan 8.150 nan 0.000 0.499 400 G N 1.081 109.698 108.800 -0.305 0.000 2.606 400 G HA2 0.530 4.501 3.960 0.018 0.000 0.262 400 G HA3 0.530 4.501 3.960 0.018 0.000 0.262 400 G C -0.258 174.544 174.900 -0.164 0.000 1.394 400 G CA -0.537 44.466 45.100 -0.162 0.000 1.044 400 G HN 0.701 nan 8.290 nan 0.000 0.553 401 E N 0.070 120.212 120.200 -0.097 0.000 2.345 401 E HA 0.283 4.644 4.350 0.018 0.000 0.259 401 E C 0.675 177.261 176.600 -0.024 0.000 1.117 401 E CA -0.228 56.140 56.400 -0.053 0.000 0.913 401 E CB 1.213 30.902 29.700 -0.017 0.000 1.057 401 E HN 0.489 nan 8.360 nan 0.000 0.432 402 S N 0.626 116.333 115.700 0.012 0.000 2.573 402 S HA 0.272 4.753 4.470 0.018 0.000 0.277 402 S C -0.249 174.455 174.600 0.175 0.000 1.346 402 S CA -0.473 57.766 58.200 0.064 0.000 1.034 402 S CB 0.225 63.448 63.200 0.039 0.000 0.879 402 S HN 0.493 nan 8.310 nan 0.000 0.528 403 F N 3.822 123.760 119.950 -0.019 0.000 2.585 403 F HA 0.458 4.996 4.527 0.019 0.000 0.319 403 F C 0.503 176.300 175.800 -0.005 0.000 1.165 403 F CA -1.171 56.822 58.000 -0.011 0.000 0.949 403 F CB 0.525 39.520 39.000 -0.009 0.000 1.218 403 F HN 0.727 nan 8.300 nan 0.000 0.453 404 L N 1.415 122.432 121.223 -0.342 0.000 3.015 404 L HA -0.285 4.066 4.340 0.018 0.000 0.389 404 L C -0.453 176.322 176.870 -0.158 0.000 0.737 404 L CA 1.143 55.759 54.840 -0.373 0.000 3.213 404 L CB -1.063 40.657 42.059 -0.565 0.000 0.600 404 L HN 0.574 nan 8.230 nan 0.000 0.774 405 E N -0.234 119.907 120.200 -0.099 0.000 2.367 405 E HA 0.254 4.615 4.350 0.018 0.000 0.273 405 E C -0.149 176.443 176.600 -0.014 0.000 0.903 405 E CA -0.615 55.756 56.400 -0.047 0.000 0.764 405 E CB 1.498 31.172 29.700 -0.044 0.000 1.252 405 E HN -0.009 nan 8.360 nan 0.000 0.446 406 D N 0.841 121.236 120.400 -0.008 0.000 2.182 406 D HA -0.156 4.495 4.640 0.018 0.000 0.201 406 D C 1.089 177.392 176.300 0.005 0.000 0.986 406 D CA 1.209 55.210 54.000 0.001 0.000 0.847 406 D CB 0.107 40.906 40.800 -0.001 0.000 0.942 406 D HN 0.402 nan 8.370 nan 0.000 0.467 407 N N 0.387 119.087 118.700 0.001 0.000 2.314 407 N HA -0.014 4.737 4.740 0.018 0.000 0.200 407 N C -0.028 175.490 175.510 0.013 0.000 1.135 407 N CA 0.010 53.062 53.050 0.003 0.000 0.835 407 N CB 0.018 38.501 38.487 -0.005 0.000 0.989 407 N HN 0.175 nan 8.380 nan 0.000 0.478 408 I N 0.461 121.045 120.570 0.023 0.000 2.389 408 I HA 0.284 4.465 4.170 0.018 0.000 0.288 408 I C -0.519 175.643 176.117 0.074 0.000 0.999 408 I CA -0.665 60.664 61.300 0.047 0.000 1.129 408 I CB 1.810 39.834 38.000 0.041 0.000 1.288 408 I HN -0.005 nan 8.210 nan 0.000 0.444 409 Q N 4.546 124.395 119.800 0.081 0.000 2.347 409 Q HA 0.496 4.847 4.340 0.018 0.000 0.271 409 Q C -0.847 175.192 176.000 0.065 0.000 1.064 409 Q CA -0.698 55.126 55.803 0.035 0.000 0.800 409 Q CB 2.560 31.282 28.738 -0.027 0.000 1.304 409 Q HN 0.767 nan 8.270 nan 0.000 0.438 410 T N -0.072 114.472 114.554 -0.017 0.000 2.928 410 T HA 0.614 4.975 4.350 0.018 0.000 0.284 410 T C -0.850 173.796 174.700 -0.090 0.000 1.008 410 T CA -0.264 61.862 62.100 0.043 0.000 1.057 410 T CB 0.719 69.579 68.868 -0.013 0.000 1.018 410 T HN 0.420 nan 8.240 nan 0.000 0.493 411 Y N -0.311 120.061 120.300 0.120 0.000 2.512 411 Y HA 0.583 5.144 4.550 0.018 0.000 0.348 411 Y C -0.016 176.033 175.900 0.248 0.000 0.990 411 Y CA -1.045 57.161 58.100 0.177 0.000 1.033 411 Y CB 2.720 41.281 38.460 0.168 0.000 1.259 411 Y HN 0.775 nan 8.280 nan 0.000 0.461 412 S N 0.996 116.904 115.700 0.347 0.000 2.552 412 S HA 0.662 5.143 4.470 0.018 0.000 0.314 412 S C -0.083 174.621 174.600 0.173 0.000 1.099 412 S CA -0.911 57.389 58.200 0.167 0.000 1.070 412 S CB 1.397 64.606 63.200 0.015 0.000 0.998 412 S HN 0.925 nan 8.310 nan 0.000 0.474 413 G N 1.586 110.469 108.800 0.137 0.000 2.389 413 G HA2 0.630 4.601 3.960 0.018 0.000 0.317 413 G HA3 0.630 4.601 3.960 0.018 0.000 0.317 413 G C -1.431 173.353 174.900 -0.193 0.000 1.137 413 G CA -0.307 44.897 45.100 0.174 0.000 0.870 413 G HN 0.549 nan 8.290 nan 0.000 0.496 414 Y N -0.674 119.713 120.300 0.144 0.000 2.570 414 Y HA 0.382 4.943 4.550 0.019 0.000 0.345 414 Y C 0.518 176.481 175.900 0.105 0.000 1.014 414 Y CA -0.809 57.351 58.100 0.099 0.000 1.063 414 Y CB 1.669 40.179 38.460 0.084 0.000 1.272 414 Y HN 0.543 nan 8.280 nan 0.000 0.477 415 c N 4.016 122.759 118.600 0.239 0.000 2.632 415 c HA 0.400 4.981 4.570 0.018 0.000 0.415 415 c C -0.022 174.244 174.090 0.293 0.000 1.332 415 c CA -0.512 55.939 56.329 0.204 0.000 1.874 415 c CB -1.338 41.222 42.510 0.084 0.000 2.596 415 c HN 0.476 nan 8.230 nan 0.000 0.590 416 M N 2.506 122.262 119.600 0.260 0.000 2.602 416 M HA 0.460 4.951 4.480 0.018 0.000 0.312 416 M C 0.279 176.630 176.300 0.085 0.000 1.181 416 M CA -0.508 54.902 55.300 0.183 0.000 0.910 416 M CB 1.353 34.031 32.600 0.130 0.000 1.723 416 M HN 0.734 nan 8.290 nan 0.000 0.459 417 A N 1.965 124.765 122.820 -0.033 0.000 2.540 417 A HA 0.114 4.445 4.320 0.018 0.000 0.239 417 A C 0.945 178.489 177.584 -0.067 0.000 1.061 417 A CA -0.070 51.873 52.037 -0.156 0.000 0.758 417 A CB -0.162 18.765 19.000 -0.123 0.000 0.991 417 A HN 0.886 nan 8.150 nan 0.000 0.502 418 N N 0.963 119.618 118.700 -0.076 0.000 2.094 418 N HA -0.111 4.640 4.740 0.018 0.000 0.191 418 N C 0.229 175.727 175.510 -0.020 0.000 1.023 418 N CA 1.758 54.792 53.050 -0.025 0.000 0.857 418 N CB -0.088 38.386 38.487 -0.022 0.000 1.013 418 N HN 0.765 nan 8.380 nan 0.000 0.426 419 D N 0.000 120.379 120.400 -0.034 0.000 6.856 419 D HA 0.000 4.651 4.640 0.018 0.000 0.175 419 D CA 0.000 53.986 54.000 -0.024 0.000 0.868 419 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 419 D HN 0.000 nan 8.370 nan 0.000 0.683