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_B 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 AN 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 0.000 176.301 176.300 0.002 0.000 2.045 97 D CA 0.000 54.001 54.000 0.001 0.000 0.868 97 D CB 0.000 40.802 40.800 0.003 0.000 0.688 98 R N 0.452 120.957 120.500 0.007 0.000 2.694 98 R HA 0.265 4.605 4.340 -0.000 0.000 0.268 98 R C -0.241 176.071 176.300 0.020 0.000 1.061 98 R CA -0.341 55.767 56.100 0.013 0.000 1.133 98 R CB 0.355 30.667 30.300 0.020 0.000 1.020 98 R HN 0.327 nan 8.270 nan 0.000 0.475 99 D N 2.250 122.663 120.400 0.022 0.000 2.508 99 D HA 0.058 4.698 4.640 -0.000 0.000 0.224 99 D C -0.755 175.577 176.300 0.053 0.000 1.171 99 D CA -0.160 53.855 54.000 0.025 0.000 1.006 99 D CB 0.289 41.094 40.800 0.008 0.000 1.073 99 D HN 0.099 nan 8.370 nan 0.000 0.513 100 V N 5.323 125.272 119.914 0.058 0.000 2.370 100 V HA 0.166 4.286 4.120 -0.000 0.000 0.257 100 V C 1.088 177.239 176.094 0.095 0.000 1.064 100 V CA -0.285 62.069 62.300 0.089 0.000 0.975 100 V CB -0.039 31.822 31.823 0.064 0.000 1.067 100 V HN 0.313 nan 8.190 nan 0.000 0.485 101 R N 4.794 125.375 120.500 0.135 0.000 2.490 101 R HA 0.485 4.825 4.340 -0.000 0.000 0.278 101 R C -0.690 175.694 176.300 0.139 0.000 1.069 101 R CA -0.621 55.543 56.100 0.106 0.000 1.080 101 R CB 0.998 31.324 30.300 0.042 0.000 1.030 101 R HN 0.446 nan 8.270 nan 0.000 0.491 102 I N 4.448 125.068 120.570 0.083 0.000 2.355 102 I HA 0.277 4.447 4.170 -0.000 0.000 0.288 102 I C -0.300 175.817 176.117 -0.000 0.000 0.999 102 I CA -0.632 60.676 61.300 0.014 0.000 1.163 102 I CB 0.928 38.915 38.000 -0.021 0.000 1.316 102 I HN 0.396 nan 8.210 nan 0.000 0.454 103 L N 6.687 127.889 121.223 -0.036 0.000 2.286 103 L HA 0.548 4.888 4.340 -0.000 0.000 0.265 103 L C -0.987 175.724 176.870 -0.265 0.000 1.012 103 L CA -0.637 54.218 54.840 0.025 0.000 0.818 103 L CB 1.521 43.691 42.059 0.184 0.000 1.337 103 L HN 0.253 nan 8.230 nan 0.000 0.438 104 Y N -0.950 119.408 120.300 0.096 0.000 2.425 104 Y HA 0.228 4.777 4.550 -0.000 0.000 0.344 104 Y C 0.673 176.614 175.900 0.069 0.000 0.969 104 Y CA -0.697 57.443 58.100 0.068 0.000 1.052 104 Y CB 1.898 40.385 38.460 0.045 0.000 1.215 104 Y HN 0.671 nan 8.280 nan 0.000 0.451 105 Q N 0.805 120.701 119.800 0.160 0.000 2.291 105 Q HA 0.049 4.389 4.340 -0.000 0.000 0.206 105 Q C -0.364 175.704 176.000 0.114 0.000 0.976 105 Q CA 1.164 57.036 55.803 0.115 0.000 0.875 105 Q CB 0.468 29.250 28.738 0.073 0.000 0.927 105 Q HN 0.367 nan 8.270 nan 0.000 0.450 106 V N -0.644 119.353 119.914 0.139 0.000 3.048 106 V HA 0.586 4.706 4.120 -0.000 0.000 0.303 106 V C 0.186 176.334 176.094 0.090 0.000 1.214 106 V CA 0.244 62.602 62.300 0.095 0.000 0.984 106 V CB 1.393 33.256 31.823 0.066 0.000 1.054 106 V HN 0.658 nan 8.190 nan 0.000 0.430 107 G N 5.337 114.164 108.800 0.046 0.000 2.564 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.273 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.273 107 G C 0.032 174.920 174.900 -0.021 0.000 1.242 107 G CA 1.250 46.347 45.100 -0.005 0.000 0.951 107 G HN 2.020 nan 8.290 nan 0.000 0.564 108 D N -1.628 118.667 120.400 -0.175 0.000 2.567 108 D HA 0.422 5.062 4.640 -0.000 0.000 0.268 108 D C 0.475 176.332 176.300 -0.739 0.000 1.448 108 D CA 1.163 55.003 54.000 -0.267 0.000 0.811 108 D CB -0.228 40.513 40.800 -0.099 0.000 1.192 108 D HN 1.400 nan 8.370 nan 0.000 0.488 109 S N -1.352 113.764 115.700 -0.973 0.000 2.596 109 S HA 0.386 4.855 4.470 -0.000 0.000 0.270 109 S C 0.592 174.776 174.600 -0.693 0.000 1.155 109 S CA -0.729 56.924 58.200 -0.912 0.000 0.827 109 S CB 2.141 65.127 63.200 -0.357 0.000 1.130 109 S HN -0.202 nan 8.310 nan 0.000 0.467 110 E N 1.133 121.180 120.200 -0.257 0.000 2.097 110 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 110 E C 1.414 178.010 176.600 -0.006 0.000 1.000 110 E CA 1.850 58.279 56.400 0.047 0.000 0.804 110 E CB -0.359 29.394 29.700 0.088 0.000 0.740 110 E HN 0.754 nan 8.360 nan 0.000 0.454 111 E N 0.776 120.942 120.200 -0.057 0.000 2.204 111 E HA -0.132 4.218 4.350 -0.000 0.000 0.195 111 E C 1.440 178.020 176.600 -0.035 0.000 0.990 111 E CA 0.876 57.254 56.400 -0.037 0.000 0.821 111 E CB -0.116 29.558 29.700 -0.044 0.000 0.750 111 E HN 0.214 nan 8.360 nan 0.000 0.477 112 D N -0.305 120.057 120.400 -0.065 0.000 2.317 112 D HA 0.002 4.642 4.640 -0.000 0.000 0.211 112 D C 0.305 176.610 176.300 0.007 0.000 0.966 112 D CA 0.297 54.272 54.000 -0.042 0.000 0.876 112 D CB 0.141 40.893 40.800 -0.080 0.000 0.927 112 D HN 0.189 nan 8.370 nan 0.000 0.519 113 L N 2.108 123.352 121.223 0.036 0.000 2.418 113 L HA 0.251 4.591 4.340 -0.000 0.000 0.265 113 L C -1.866 175.031 176.870 0.045 0.000 1.143 113 L CA -1.728 53.155 54.840 0.072 0.000 0.809 113 L CB 0.484 42.616 42.059 0.121 0.000 1.124 113 L HN -0.173 nan 8.230 nan 0.000 0.456 114 P HA 0.093 nan 4.420 nan 0.000 0.274 114 P C -0.682 176.634 177.300 0.027 0.000 1.246 114 P CA -0.388 62.729 63.100 0.029 0.000 0.795 114 P CB 0.734 32.450 31.700 0.027 0.000 1.006 115 V N 1.200 121.126 119.914 0.020 0.000 2.614 115 V HA 0.019 4.138 4.120 -0.000 0.000 0.291 115 V C 0.704 176.806 176.094 0.012 0.000 1.049 115 V CA -0.220 62.090 62.300 0.017 0.000 1.038 115 V CB 0.203 32.034 31.823 0.013 0.000 0.980 115 V HN 0.674 nan 8.190 nan 0.000 0.481 116 c N 5.192 123.798 118.600 0.010 0.000 2.648 116 c HA 0.464 5.034 4.570 -0.000 0.000 0.419 116 c C 1.221 175.310 174.090 -0.002 0.000 1.352 116 c CA -0.610 55.720 56.329 0.002 0.000 1.816 116 c CB -0.780 41.730 42.510 -0.002 0.000 2.598 116 c HN 1.027 nan 8.230 nan 0.000 0.598 117 A N 5.620 128.436 122.820 -0.006 0.000 2.386 117 A HA 0.470 4.789 4.320 -0.000 0.000 0.246 117 A C -2.119 175.454 177.584 -0.019 0.000 1.089 117 A CA -0.768 51.264 52.037 -0.008 0.000 0.790 117 A CB -0.476 18.521 19.000 -0.006 0.000 1.042 117 A HN 0.730 nan 8.150 nan 0.000 0.497 118 P HA 0.047 nan 4.420 nan 0.000 0.264 118 P C -0.129 177.138 177.300 -0.055 0.000 1.183 118 P CA 0.471 63.553 63.100 -0.030 0.000 0.763 118 P CB 0.169 31.855 31.700 -0.022 0.000 0.807 119 N N -1.180 117.481 118.700 -0.065 0.000 2.753 119 N HA -0.209 4.530 4.740 -0.000 0.000 0.251 119 N C -0.027 175.420 175.510 -0.104 0.000 1.097 119 N CA 1.296 54.288 53.050 -0.097 0.000 0.786 119 N CB -1.676 36.726 38.487 -0.141 0.000 1.137 119 N HN 0.556 nan 8.380 nan 0.000 0.566 120 A N 0.159 122.934 122.820 -0.075 0.000 2.354 120 A HA 0.513 4.832 4.320 -0.000 0.000 0.269 120 A C 0.821 178.358 177.584 -0.078 0.000 1.109 120 A CA -0.357 51.634 52.037 -0.077 0.000 0.800 120 A CB 0.846 19.817 19.000 -0.049 0.000 1.045 120 A HN 0.058 nan 8.150 nan 0.000 0.489 121 V N 2.260 122.107 119.914 -0.113 0.000 2.529 121 V HA -0.015 4.105 4.120 -0.000 0.000 0.292 121 V C 1.463 177.526 176.094 -0.052 0.000 1.028 121 V CA 0.532 62.777 62.300 -0.091 0.000 1.074 121 V CB 0.272 32.008 31.823 -0.145 0.000 0.958 121 V HN 1.194 nan 8.190 nan 0.000 0.481 122 c N 2.075 120.658 118.600 -0.028 0.000 2.674 122 c HA 0.400 4.970 4.570 -0.000 0.000 0.276 122 c C 0.937 175.007 174.090 -0.034 0.000 1.300 122 c CA -0.324 55.992 56.329 -0.022 0.000 1.732 122 c CB -0.434 42.072 42.510 -0.007 0.000 2.076 122 c HN 0.682 nan 8.230 nan 0.000 0.548 123 S N -0.192 115.480 115.700 -0.046 0.000 2.541 123 S HA 0.507 4.977 4.470 -0.000 0.000 0.271 123 S C -1.452 173.081 174.600 -0.112 0.000 1.133 123 S CA -0.486 57.663 58.200 -0.085 0.000 0.876 123 S CB 1.468 64.612 63.200 -0.093 0.000 1.105 123 S HN 0.424 nan 8.310 nan 0.000 0.470 124 K N 1.860 122.150 120.400 -0.183 0.000 2.274 124 K HA 0.583 4.903 4.320 -0.000 0.000 0.262 124 K C -1.116 175.243 176.600 -0.402 0.000 0.961 124 K CA -0.407 55.691 56.287 -0.315 0.000 0.833 124 K CB 1.471 33.783 32.500 -0.314 0.000 1.102 124 K HN 0.494 nan 8.250 nan 0.000 0.436 125 I N 1.983 122.299 120.570 -0.425 0.000 2.378 125 I HA 0.136 4.306 4.170 -0.000 0.000 0.291 125 I C -0.316 175.476 176.117 -0.541 0.000 0.992 125 I CA -0.673 60.377 61.300 -0.417 0.000 1.154 125 I CB 1.489 39.352 38.000 -0.229 0.000 1.315 125 I HN 0.492 nan 8.210 nan 0.000 0.448 126 D N 7.509 127.490 120.400 -0.700 0.000 2.329 126 D HA 0.314 4.954 4.640 -0.000 0.000 0.232 126 D C -0.061 176.043 176.300 -0.326 0.000 1.088 126 D CA -0.203 53.427 54.000 -0.617 0.000 0.835 126 D CB 1.586 41.762 40.800 -1.040 0.000 1.078 126 D HN 0.480 nan 8.370 nan 0.000 0.495 127 L N 4.525 125.625 121.223 -0.205 0.000 3.066 127 L HA 0.101 4.441 4.340 -0.000 0.000 0.265 127 L C 1.173 178.074 176.870 0.052 0.000 1.232 127 L CA -0.502 54.274 54.840 -0.107 0.000 1.031 127 L CB -0.004 41.912 42.059 -0.239 0.000 1.379 127 L HN 0.460 nan 8.230 nan 0.000 0.563 128 Y N 0.995 121.301 120.300 0.010 0.000 2.242 128 Y HA -0.164 4.386 4.550 -0.000 0.000 0.291 128 Y C 1.836 177.849 175.900 0.189 0.000 1.137 128 Y CA 2.006 60.175 58.100 0.116 0.000 1.181 128 Y CB 0.473 39.023 38.460 0.149 0.000 0.989 128 Y HN 0.334 nan 8.280 nan 0.000 0.527 129 E N -1.589 118.724 120.200 0.188 0.000 3.859 129 E HA 0.206 4.556 4.350 -0.000 0.000 0.231 129 E C -0.590 176.068 176.600 0.096 0.000 1.100 129 E CA -0.017 56.430 56.400 0.078 0.000 0.872 129 E CB 0.922 30.757 29.700 0.225 0.000 2.962 129 E HN -0.058 nan 8.360 nan 0.000 0.546 130 T N 3.789 118.435 114.554 0.153 0.000 2.761 130 T HA 0.329 4.679 4.350 -0.000 0.000 0.296 130 T C -2.532 172.301 174.700 0.222 0.000 0.934 130 T CA -1.102 61.080 62.100 0.137 0.000 1.091 130 T CB 1.201 70.141 68.868 0.119 0.000 0.896 130 T HN 0.116 nan 8.240 nan 0.000 0.515 131 P HA 0.101 nan 4.420 nan 0.000 0.265 131 P C -0.515 176.934 177.300 0.249 0.000 1.187 131 P CA -0.218 62.952 63.100 0.117 0.000 0.766 131 P CB 0.372 32.091 31.700 0.031 0.000 0.820 132 W N 2.689 123.978 121.300 -0.018 0.000 3.062 132 W HA 0.663 5.323 4.660 -0.000 0.000 0.336 132 W C -1.995 174.491 176.519 -0.056 0.000 1.224 132 W CA -1.082 56.247 57.345 -0.027 0.000 1.159 132 W CB 0.518 29.974 29.460 -0.008 0.000 1.454 132 W HN 0.097 nan 8.180 nan 0.000 0.569 133 I N 1.661 122.293 120.570 0.103 0.000 2.433 133 I HA 0.243 4.413 4.170 -0.000 0.000 0.292 133 I C -0.352 175.747 176.117 -0.029 0.000 1.001 133 I CA -0.659 60.584 61.300 -0.095 0.000 1.119 133 I CB 2.296 40.251 38.000 -0.075 0.000 1.289 133 I HN 0.434 nan 8.210 nan 0.000 0.438 134 E N 6.436 126.535 120.200 -0.168 0.000 2.129 134 E HA 0.321 4.670 4.350 -0.000 0.000 0.268 134 E C -0.789 175.723 176.600 -0.146 0.000 0.900 134 E CA -0.884 55.469 56.400 -0.078 0.000 0.755 134 E CB 1.010 30.700 29.700 -0.016 0.000 1.117 134 E HN 0.397 nan 8.360 nan 0.000 0.410 135 R N 3.053 123.414 120.500 -0.232 0.000 2.442 135 R HA 0.071 4.411 4.340 -0.000 0.000 0.291 135 R C 0.589 176.858 176.300 -0.051 0.000 1.069 135 R CA -0.058 55.928 56.100 -0.189 0.000 1.022 135 R CB 0.952 31.046 30.300 -0.344 0.000 0.976 135 R HN 0.668 nan 8.270 nan 0.000 0.443 136 Q N 0.769 120.554 119.800 -0.025 0.000 2.387 136 Q HA 0.115 4.455 4.340 -0.000 0.000 0.208 136 Q C 0.984 177.001 176.000 0.030 0.000 0.935 136 Q CA 0.890 56.695 55.803 0.004 0.000 0.891 136 Q CB 0.378 29.104 28.738 -0.021 0.000 1.007 136 Q HN 0.802 nan 8.270 nan 0.000 0.548 137 c N -0.867 117.748 118.600 0.025 0.000 3.321 137 c HA 0.708 5.277 4.570 -0.000 0.000 0.329 137 c C -0.931 173.179 174.090 0.035 0.000 1.394 137 c CA -1.290 55.059 56.329 0.034 0.000 1.291 137 c CB 1.765 44.285 42.510 0.017 0.000 1.606 137 c HN 0.159 nan 8.230 nan 0.000 0.463 138 R N 0.248 120.770 120.500 0.037 0.000 2.265 138 R HA 0.577 4.917 4.340 -0.000 0.000 0.319 138 R C -0.577 175.735 176.300 0.021 0.000 1.006 138 R CA -0.202 55.917 56.100 0.033 0.000 0.880 138 R CB 1.025 31.348 30.300 0.037 0.000 1.077 138 R HN 0.837 nan 8.270 nan 0.000 0.454 139 c N 5.419 124.030 118.600 0.017 0.000 2.653 139 c HA 0.192 4.761 4.570 -0.000 0.000 0.421 139 c C -1.184 172.914 174.090 0.014 0.000 1.334 139 c CA -0.863 55.474 56.329 0.014 0.000 1.885 139 c CB -0.321 42.199 42.510 0.016 0.000 2.645 139 c HN 0.608 nan 8.230 nan 0.000 0.601 140 P HA 0.227 nan 4.420 nan 0.000 0.277 140 P C -0.336 176.971 177.300 0.011 0.000 1.271 140 P CA 0.201 63.308 63.100 0.011 0.000 0.795 140 P CB 0.442 32.147 31.700 0.008 0.000 1.101 141 D N -1.310 119.096 120.400 0.010 0.000 2.945 141 D HA -0.169 4.470 4.640 -0.000 0.000 0.225 141 D C 1.044 177.351 176.300 0.012 0.000 1.158 141 D CA 1.846 55.852 54.000 0.010 0.000 0.805 141 D CB -1.822 38.984 40.800 0.010 0.000 1.098 141 D HN 0.857 nan 8.370 nan 0.000 0.426 142 G N -0.596 108.210 108.800 0.011 0.000 2.195 142 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.246 142 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.246 142 G C 0.445 175.352 174.900 0.011 0.000 0.984 142 G CA 0.373 45.480 45.100 0.010 0.000 0.633 142 G HN 0.489 nan 8.290 nan 0.000 0.525 143 R N 0.369 120.877 120.500 0.014 0.000 2.637 143 R HA 0.634 4.974 4.340 -0.000 0.000 0.269 143 R C 0.125 176.428 176.300 0.005 0.000 1.089 143 R CA 0.518 56.626 56.100 0.013 0.000 1.177 143 R CB 0.619 30.936 30.300 0.028 0.000 1.091 143 R HN 0.211 nan 8.270 nan 0.000 0.540 261 P HA 0.203 nan 4.420 nan 0.000 0.268 261 P C 0.216 177.476 177.300 -0.068 0.000 1.205 261 P CA 0.441 63.469 63.100 -0.120 0.000 0.771 261 P CB 0.826 32.424 31.700 -0.170 0.000 0.858 262 S N -0.583 115.082 115.700 -0.057 0.000 2.666 262 S HA 0.123 4.593 4.470 -0.000 0.000 0.239 262 S C 0.439 175.023 174.600 -0.026 0.000 1.031 262 S CA -0.258 57.918 58.200 -0.040 0.000 1.015 262 S CB -0.532 62.648 63.200 -0.034 0.000 0.981 262 S HN 0.452 nan 8.310 nan 0.000 0.547 263 S N 1.430 117.116 115.700 -0.024 0.000 2.579 263 S HA 0.423 4.893 4.470 -0.000 0.000 0.275 263 S C 0.935 175.545 174.600 0.017 0.000 1.345 263 S CA -0.724 57.473 58.200 -0.005 0.000 1.031 263 S CB 0.336 63.532 63.200 -0.006 0.000 0.892 263 S HN 0.409 nan 8.310 nan 0.000 0.529 264 L N 1.421 122.664 121.223 0.033 0.000 2.509 264 L HA 0.252 4.592 4.340 -0.000 0.000 0.222 264 L C 1.551 178.522 176.870 0.169 0.000 1.123 264 L CA 0.232 55.112 54.840 0.066 0.000 0.856 264 L CB -0.983 41.094 42.059 0.030 0.000 0.985 264 L HN 0.886 nan 8.230 nan 0.000 0.456 265 G N -0.333 108.532 108.800 0.108 0.000 2.642 265 G HA2 0.361 4.321 3.960 -0.000 0.000 0.291 265 G HA3 0.361 4.321 3.960 -0.000 0.000 0.291 265 G C 0.638 175.509 174.900 -0.048 0.000 1.345 265 G CA 0.236 45.393 45.100 0.095 0.000 1.043 265 G HN -0.107 nan 8.290 nan 0.000 0.528 266 V N -2.949 116.899 119.914 -0.110 0.000 3.660 266 V HA 0.289 4.409 4.120 -0.000 0.000 0.276 266 V C 1.243 177.307 176.094 -0.051 0.000 1.317 266 V CA 0.590 62.793 62.300 -0.162 0.000 1.097 266 V CB 0.335 32.038 31.823 -0.200 0.000 0.863 266 V HN 0.413 nan 8.190 nan 0.000 0.438 267 E N 2.346 122.535 120.200 -0.018 0.000 2.511 267 E HA -0.066 4.284 4.350 -0.000 0.000 0.196 267 E C 1.376 177.990 176.600 0.023 0.000 1.066 267 E CA 1.033 57.436 56.400 0.005 0.000 0.871 267 E CB -0.013 29.691 29.700 0.008 0.000 0.863 267 E HN 0.993 nan 8.360 nan 0.000 0.520 268 D N -0.578 119.840 120.400 0.029 0.000 2.347 268 D HA -0.016 4.624 4.640 -0.000 0.000 0.213 268 D C 1.393 177.794 176.300 0.168 0.000 0.985 268 D CA 0.824 54.861 54.000 0.060 0.000 0.879 268 D CB -0.139 40.668 40.800 0.011 0.000 0.919 268 D HN 0.110 nan 8.370 nan 0.000 0.526 269 G N 0.042 108.921 108.800 0.132 0.000 2.162 269 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.260 269 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.260 269 G C 0.328 175.291 174.900 0.104 0.000 0.976 269 G CA 0.470 45.649 45.100 0.132 0.000 0.655 269 G HN 0.545 nan 8.290 nan 0.000 0.533 270 H N 0.144 119.210 119.070 -0.007 0.000 2.512 270 H HA 0.431 4.987 4.556 -0.000 0.000 0.276 270 H C 0.371 175.683 175.328 -0.026 0.000 1.126 270 H CA 0.675 56.714 56.048 -0.017 0.000 1.060 270 H CB 0.807 30.559 29.762 -0.017 0.000 1.646 270 H HN 0.268 nan 8.280 nan 0.000 0.571 271 T N 0.922 115.505 114.554 0.049 0.000 2.841 271 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 271 T C -0.074 174.619 174.700 -0.011 0.000 1.000 271 T CA -0.563 61.532 62.100 -0.009 0.000 0.977 271 T CB 1.744 70.543 68.868 -0.114 0.000 0.979 271 T HN 0.069 nan 8.240 nan 0.000 0.446 272 I N 2.506 123.106 120.570 0.051 0.000 2.362 272 I HA 0.588 4.757 4.170 -0.000 0.000 0.289 272 I C 0.288 176.515 176.117 0.184 0.000 0.994 272 I CA -0.928 60.445 61.300 0.121 0.000 1.158 272 I CB 1.455 39.566 38.000 0.184 0.000 1.315 272 I HN 0.680 nan 8.210 nan 0.000 0.451 273 A N 4.466 127.369 122.820 0.138 0.000 2.309 273 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 273 A C -0.875 176.894 177.584 0.308 0.000 1.165 273 A CA -0.212 51.966 52.037 0.234 0.000 0.821 273 A CB 0.698 19.792 19.000 0.157 0.000 1.102 273 A HN 0.706 nan 8.150 nan 0.000 0.500 274 D N 1.702 122.311 120.400 0.348 0.000 2.890 274 D HA 0.401 5.041 4.640 -0.000 0.000 0.233 274 D C 0.301 176.742 176.300 0.234 0.000 1.306 274 D CA -0.261 53.947 54.000 0.347 0.000 0.929 274 D CB 0.576 41.727 40.800 0.585 0.000 1.512 274 D HN 0.656 nan 8.370 nan 0.000 0.568 275 K N 0.770 121.275 120.400 0.175 0.000 1.721 275 K HA -0.272 4.048 4.320 -0.000 0.000 0.121 275 K C 0.858 177.508 176.600 0.083 0.000 1.152 275 K CA 2.134 58.493 56.287 0.120 0.000 0.360 275 K CB -1.750 30.818 32.500 0.114 0.000 0.626 275 K HN 0.610 nan 8.250 nan 0.000 0.878 276 T N 0.733 115.319 114.554 0.053 0.000 3.188 276 T HA 0.207 4.557 4.350 -0.000 0.000 0.250 276 T C 0.538 175.158 174.700 -0.133 0.000 1.077 276 T CA 0.011 62.118 62.100 0.012 0.000 0.967 276 T CB -0.063 68.877 68.868 0.119 0.000 1.006 276 T HN 0.218 nan 8.240 nan 0.000 0.552 277 R N 0.316 120.720 120.500 -0.160 0.000 2.803 277 R HA 0.532 4.872 4.340 -0.000 0.000 0.276 277 R C -1.039 175.089 176.300 -0.286 0.000 0.978 277 R CA -0.749 55.130 56.100 -0.367 0.000 0.939 277 R CB 1.603 31.583 30.300 -0.533 0.000 1.179 277 R HN 0.469 nan 8.270 nan 0.000 0.472 278 H N 1.081 119.878 119.070 -0.455 0.000 2.489 278 H HA 0.291 4.847 4.556 -0.000 0.000 0.343 278 H C -1.100 173.917 175.328 -0.519 0.000 1.086 278 H CA -0.698 55.146 56.048 -0.341 0.000 1.198 278 H CB 1.665 31.317 29.762 -0.182 0.000 1.490 278 H HN 0.420 nan 8.280 nan 0.000 0.504 279 Y N 2.393 122.683 120.300 -0.018 0.000 2.331 279 Y HA 0.227 4.777 4.550 -0.000 0.000 0.338 279 Y C -0.048 175.803 175.900 -0.082 0.000 0.992 279 Y CA -1.050 56.974 58.100 -0.127 0.000 1.121 279 Y CB 0.979 39.288 38.460 -0.252 0.000 1.184 279 Y HN 0.330 nan 8.280 nan 0.000 0.469 280 K N 4.477 124.901 120.400 0.040 0.000 2.156 280 K HA 0.527 4.847 4.320 -0.000 0.000 0.271 280 K C -0.547 176.076 176.600 0.038 0.000 0.995 280 K CA -0.519 55.788 56.287 0.033 0.000 0.890 280 K CB 1.354 33.854 32.500 -0.001 0.000 1.073 280 K HN 0.607 nan 8.250 nan 0.000 0.454 281 M N 0.937 120.582 119.600 0.074 0.000 2.602 281 M HA 0.268 4.748 4.480 -0.000 0.000 0.312 281 M C 1.000 177.385 176.300 0.141 0.000 1.181 281 M CA -0.757 54.576 55.300 0.055 0.000 0.910 281 M CB 1.246 33.847 32.600 0.002 0.000 1.723 281 M HN 0.538 nan 8.290 nan 0.000 0.459 282 c N -0.164 118.488 118.600 0.087 0.000 2.457 282 c HA -0.010 4.560 4.570 -0.000 0.000 0.278 282 c C 1.283 175.495 174.090 0.203 0.000 1.309 282 c CA 0.561 56.961 56.329 0.119 0.000 1.735 282 c CB -0.301 42.237 42.510 0.047 0.000 1.992 282 c HN 0.662 nan 8.230 nan 0.000 0.493 283 Q N -0.069 119.760 119.800 0.050 0.000 2.297 283 Q HA 0.350 4.690 4.340 -0.000 0.000 0.268 283 Q C -2.607 173.099 176.000 -0.489 0.000 1.045 283 Q CA -1.881 53.854 55.803 -0.113 0.000 0.861 283 Q CB 1.054 29.729 28.738 -0.104 0.000 1.344 283 Q HN 0.085 nan 8.270 nan 0.000 0.452 284 P HA -0.102 nan 4.420 nan 0.000 0.266 284 P C 0.487 177.501 177.300 -0.477 0.000 1.195 284 P CA 0.144 62.801 63.100 -0.738 0.000 0.768 284 P CB 0.525 31.973 31.700 -0.420 0.000 0.838 285 V N 1.312 121.048 119.914 -0.297 0.000 3.129 285 V HA -0.163 3.957 4.120 -0.000 0.000 0.259 285 V C 1.876 177.883 176.094 -0.145 0.000 1.116 285 V CA 1.322 63.517 62.300 -0.176 0.000 1.127 285 V CB -1.764 30.017 31.823 -0.070 0.000 0.742 285 V HN 0.686 nan 8.190 nan 0.000 0.474 286 H N 1.666 120.691 119.070 -0.075 0.000 2.489 286 H HA -0.092 4.464 4.556 -0.000 0.000 0.295 286 H C 1.707 177.009 175.328 -0.043 0.000 1.082 286 H CA 1.644 57.662 56.048 -0.049 0.000 1.295 286 H CB -0.292 29.443 29.762 -0.045 0.000 1.380 286 H HN 0.462 nan 8.280 nan 0.000 0.548 287 K N 0.807 120.927 120.400 -0.465 0.000 2.365 287 K HA 0.118 4.438 4.320 -0.000 0.000 0.199 287 K C 0.634 177.169 176.600 -0.107 0.000 1.045 287 K CA 0.161 56.297 56.287 -0.253 0.000 0.962 287 K CB 0.267 32.575 32.500 -0.320 0.000 0.759 287 K HN 0.229 nan 8.250 nan 0.000 0.469 288 L N 3.132 124.299 121.223 -0.093 0.000 2.349 288 L HA 0.198 4.538 4.340 -0.000 0.000 0.275 288 L C -2.001 174.862 176.870 -0.013 0.000 1.115 288 L CA -2.337 52.479 54.840 -0.040 0.000 0.820 288 L CB 0.334 42.375 42.059 -0.031 0.000 1.135 288 L HN -0.067 nan 8.230 nan 0.000 0.445 289 P HA 0.032 nan 4.420 nan 0.000 0.270 289 P C -0.626 176.666 177.300 -0.013 0.000 1.223 289 P CA -0.292 62.805 63.100 -0.005 0.000 0.785 289 P CB 0.741 32.439 31.700 -0.003 0.000 0.923 290 V N 2.112 122.009 119.914 -0.028 0.000 2.530 290 V HA 0.045 4.165 4.120 -0.000 0.000 0.282 290 V C 0.800 176.846 176.094 -0.079 0.000 1.048 290 V CA -0.277 61.992 62.300 -0.052 0.000 0.997 290 V CB 0.305 32.090 31.823 -0.064 0.000 0.987 290 V HN 0.694 nan 8.190 nan 0.000 0.477 291 c N 5.023 123.564 118.600 -0.099 0.000 2.662 291 c HA 0.249 4.819 4.570 -0.000 0.000 0.420 291 c C 0.790 174.761 174.090 -0.198 0.000 1.314 291 c CA -0.899 55.351 56.329 -0.131 0.000 1.963 291 c CB -0.599 41.831 42.510 -0.134 0.000 2.686 291 c HN 0.799 nan 8.230 nan 0.000 0.609 292 K N 1.408 121.704 120.400 -0.174 0.000 2.322 292 K HA 0.182 4.501 4.320 -0.000 0.000 0.283 292 K C 0.126 176.606 176.600 -0.200 0.000 1.042 292 K CA 0.158 56.333 56.287 -0.188 0.000 0.958 292 K CB 0.150 32.588 32.500 -0.102 0.000 0.984 292 K HN 0.682 nan 8.250 nan 0.000 0.473 293 H N 2.573 121.500 119.070 -0.239 0.000 3.092 293 H HA -0.136 4.420 4.556 -0.000 0.000 0.332 293 H C 0.186 175.263 175.328 -0.418 0.000 1.029 293 H CA 0.942 56.682 56.048 -0.514 0.000 1.376 293 H CB 0.085 29.346 29.762 -0.835 0.000 1.329 293 H HN 0.618 nan 8.280 nan 0.000 0.598 294 F N -0.975 119.079 119.950 0.173 0.000 2.563 294 F HA -0.424 4.103 4.527 -0.000 0.000 0.667 294 F C 1.951 177.735 175.800 -0.027 0.000 0.490 294 F CA 1.741 59.815 58.000 0.123 0.000 0.776 294 F CB -1.153 37.907 39.000 0.101 0.000 1.646 294 F HN 0.527 nan 8.300 nan 0.000 0.262 295 R N 0.146 120.689 120.500 0.071 0.000 2.127 295 R HA 0.068 4.408 4.340 -0.000 0.000 0.217 295 R C -0.157 175.885 176.300 -0.430 0.000 1.074 295 R CA 1.098 57.131 56.100 -0.112 0.000 0.991 295 R CB -0.120 30.147 30.300 -0.055 0.000 0.895 295 R HN 0.221 nan 8.270 nan 0.000 0.450 296 D N -0.024 120.146 120.400 -0.383 0.000 2.175 296 D HA 0.129 4.769 4.640 -0.000 0.000 0.248 296 D C -0.836 175.138 176.300 -0.543 0.000 1.047 296 D CA -0.216 53.493 54.000 -0.485 0.000 0.883 296 D CB 0.923 41.579 40.800 -0.240 0.000 1.180 296 D HN -0.063 nan 8.370 nan 0.000 0.438 297 Y N 0.487 120.729 120.300 -0.097 0.000 2.383 297 Y HA 0.139 4.689 4.550 -0.000 0.000 0.344 297 Y C 1.857 177.726 175.900 -0.052 0.000 0.986 297 Y CA -0.568 57.466 58.100 -0.111 0.000 1.175 297 Y CB 1.232 39.629 38.460 -0.106 0.000 1.152 297 Y HN 0.280 nan 8.280 nan 0.000 0.511 298 T N 3.550 118.089 114.554 -0.025 0.000 2.777 298 T HA -0.068 4.282 4.350 -0.000 0.000 0.266 298 T C -0.203 174.619 174.700 0.205 0.000 1.040 298 T CA 1.397 63.479 62.100 -0.030 0.000 1.141 298 T CB -0.055 68.646 68.868 -0.278 0.000 0.868 298 T HN 0.724 nan 8.240 nan 0.000 0.444 299 W N 0.247 121.650 121.300 0.172 0.000 3.066 299 W HA 0.613 5.272 4.660 -0.000 0.000 0.330 299 W C -1.203 175.459 176.519 0.237 0.000 1.253 299 W CA -0.681 56.750 57.345 0.143 0.000 1.187 299 W CB 0.228 29.621 29.460 -0.113 0.000 1.434 299 W HN 0.063 nan 8.180 nan 0.000 0.572 300 T N -0.283 114.609 114.554 0.564 0.000 2.924 300 T HA 0.837 5.187 4.350 -0.000 0.000 0.291 300 T C -1.269 173.655 174.700 0.375 0.000 1.045 300 T CA -0.873 61.506 62.100 0.465 0.000 1.015 300 T CB 1.708 70.765 68.868 0.314 0.000 1.103 300 T HN 0.709 nan 8.240 nan 0.000 0.496 301 L N 2.185 123.661 121.223 0.421 0.000 2.365 301 L HA 0.748 5.087 4.340 -0.000 0.000 0.273 301 L C 0.100 177.163 176.870 0.321 0.000 1.000 301 L CA -0.825 54.201 54.840 0.310 0.000 0.819 301 L CB 2.464 44.734 42.059 0.351 0.000 1.284 301 L HN 1.128 nan 8.230 nan 0.000 0.418 302 T N -1.660 113.020 114.554 0.211 0.000 2.906 302 T HA 0.662 5.012 4.350 -0.000 0.000 0.295 302 T C -0.498 174.294 174.700 0.152 0.000 1.075 302 T CA -0.686 61.532 62.100 0.198 0.000 1.005 302 T CB 2.182 71.125 68.868 0.125 0.000 1.136 302 T HN 0.375 nan 8.240 nan 0.000 0.498 303 T N 1.472 116.116 114.554 0.151 0.000 2.861 303 T HA 0.708 5.057 4.350 -0.000 0.000 0.287 303 T C -0.354 174.394 174.700 0.081 0.000 1.003 303 T CA -0.688 61.477 62.100 0.107 0.000 0.977 303 T CB 1.399 70.334 68.868 0.111 0.000 0.996 303 T HN 1.031 nan 8.240 nan 0.000 0.448 304 A N 2.018 124.874 122.820 0.059 0.000 2.444 304 A HA 0.671 4.991 4.320 -0.000 0.000 0.332 304 A C 1.491 179.100 177.584 0.041 0.000 1.430 304 A CA -0.363 51.700 52.037 0.044 0.000 0.975 304 A CB -0.269 18.752 19.000 0.035 0.000 1.147 304 A HN 1.020 nan 8.150 nan 0.000 0.524 305 A N 1.861 124.706 122.820 0.042 0.000 1.940 305 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 305 A C 1.810 179.411 177.584 0.028 0.000 1.176 305 A CA 2.153 54.212 52.037 0.037 0.000 0.631 305 A CB -0.234 18.789 19.000 0.038 0.000 0.814 305 A HN 0.728 nan 8.150 nan 0.000 0.446 306 E N -0.306 119.908 120.200 0.023 0.000 2.208 306 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 306 E C 1.546 178.158 176.600 0.019 0.000 0.988 306 E CA 0.766 57.177 56.400 0.018 0.000 0.828 306 E CB -0.177 29.532 29.700 0.014 0.000 0.763 306 E HN 0.641 nan 8.360 nan 0.000 0.478 307 L N -0.276 120.961 121.223 0.023 0.000 2.585 307 L HA 0.183 4.522 4.340 -0.000 0.000 0.226 307 L C 0.108 176.995 176.870 0.028 0.000 1.113 307 L CA -0.172 54.682 54.840 0.023 0.000 0.876 307 L CB -0.116 41.957 42.059 0.024 0.000 1.072 307 L HN -0.018 nan 8.230 nan 0.000 0.468 308 N N 0.565 119.284 118.700 0.031 0.000 2.727 308 N HA -0.152 4.587 4.740 -0.000 0.000 0.249 308 N C -0.837 174.697 175.510 0.041 0.000 1.048 308 N CA 0.470 53.541 53.050 0.035 0.000 0.714 308 N CB -1.293 37.214 38.487 0.033 0.000 0.959 308 N HN 0.057 nan 8.380 nan 0.000 0.544 309 V N -0.091 119.847 119.914 0.041 0.000 2.540 309 V HA 0.498 4.617 4.120 -0.000 0.000 0.302 309 V C 0.492 176.612 176.094 0.043 0.000 1.035 309 V CA -0.508 61.817 62.300 0.041 0.000 0.873 309 V CB 2.426 34.271 31.823 0.036 0.000 0.992 309 V HN 0.140 nan 8.190 nan 0.000 0.428 310 T N 4.082 118.659 114.554 0.039 0.000 2.888 310 T HA 0.513 4.863 4.350 -0.000 0.000 0.284 310 T C -0.662 174.051 174.700 0.021 0.000 1.017 310 T CA -0.435 61.688 62.100 0.039 0.000 1.022 310 T CB 1.623 70.511 68.868 0.032 0.000 1.013 310 T HN 0.797 nan 8.240 nan 0.000 0.465 311 E N 1.859 122.075 120.200 0.026 0.000 2.210 311 E HA 0.365 4.714 4.350 -0.000 0.000 0.266 311 E C -1.194 175.400 176.600 -0.011 0.000 0.883 311 E CA -0.638 55.765 56.400 0.005 0.000 0.761 311 E CB 1.357 31.069 29.700 0.021 0.000 1.156 311 E HN 0.526 nan 8.360 nan 0.000 0.412 312 Q N 5.871 125.624 119.800 -0.078 0.000 2.339 312 Q HA 0.328 4.668 4.340 -0.000 0.000 0.268 312 Q C -1.171 174.747 176.000 -0.136 0.000 1.027 312 Q CA -0.785 54.925 55.803 -0.155 0.000 0.759 312 Q CB 0.892 29.406 28.738 -0.374 0.000 1.244 312 Q HN 0.516 nan 8.270 nan 0.000 0.464 313 I N 4.335 124.877 120.570 -0.047 0.000 2.336 313 I HA 0.332 4.502 4.170 -0.000 0.000 0.292 313 I C -0.201 175.848 176.117 -0.113 0.000 0.991 313 I CA -0.697 60.544 61.300 -0.099 0.000 1.227 313 I CB 1.536 39.495 38.000 -0.069 0.000 1.366 313 I HN 0.404 nan 8.210 nan 0.000 0.466 314 V N 6.818 126.619 119.914 -0.189 0.000 2.427 314 V HA 0.316 4.436 4.120 -0.000 0.000 0.286 314 V C 0.885 176.836 176.094 -0.239 0.000 1.034 314 V CA -0.417 61.843 62.300 -0.067 0.000 0.893 314 V CB 1.444 33.253 31.823 -0.023 0.000 0.982 314 V HN 0.681 nan 8.190 nan 0.000 0.452 315 H N 2.444 121.578 119.070 0.108 0.000 2.695 315 H HA 0.256 4.812 4.556 -0.000 0.000 0.267 315 H C 0.508 175.859 175.328 0.038 0.000 0.973 315 H CA 0.919 57.008 56.048 0.068 0.000 1.223 315 H CB 1.303 31.118 29.762 0.088 0.000 1.442 315 H HN 0.775 nan 8.280 nan 0.000 0.478 316 c N 0.128 118.818 118.600 0.149 0.000 3.311 316 c HA 0.639 5.209 4.570 -0.000 0.000 0.325 316 c C -0.647 173.478 174.090 0.059 0.000 1.352 316 c CA -1.315 55.055 56.329 0.068 0.000 1.308 316 c CB 2.214 44.742 42.510 0.031 0.000 1.619 316 c HN 0.184 nan 8.230 nan 0.000 0.469 317 R N 0.565 121.081 120.500 0.028 0.000 2.312 317 R HA 0.592 4.932 4.340 -0.000 0.000 0.311 317 R C -0.401 175.896 176.300 -0.005 0.000 1.004 317 R CA -0.217 55.905 56.100 0.036 0.000 0.902 317 R CB 0.973 31.290 30.300 0.029 0.000 1.073 317 R HN 0.840 nan 8.270 nan 0.000 0.457 318 c N 4.454 123.055 118.600 0.002 0.000 2.676 318 c HA 0.156 4.726 4.570 -0.000 0.000 0.416 318 c C -1.522 172.549 174.090 -0.032 0.000 1.299 318 c CA -0.965 55.344 56.329 -0.033 0.000 2.048 318 c CB -0.357 42.154 42.510 0.003 0.000 2.713 318 c HN 0.583 nan 8.230 nan 0.000 0.624 319 P HA 0.106 nan 4.420 nan 0.000 0.270 319 P C 0.014 177.326 177.300 0.019 0.000 1.227 319 P CA -0.062 62.990 63.100 -0.080 0.000 0.788 319 P CB 0.363 31.930 31.700 -0.222 0.000 0.926 320 R N 1.874 122.389 120.500 0.024 0.000 2.756 320 R HA 0.013 4.353 4.340 -0.000 0.000 0.264 320 R C 0.297 176.641 176.300 0.074 0.000 1.026 320 R CA 0.290 56.419 56.100 0.048 0.000 1.121 320 R CB -0.349 29.972 30.300 0.035 0.000 0.999 320 R HN 0.564 nan 8.270 nan 0.000 0.449 321 N N 0.072 118.813 118.700 0.069 0.000 2.758 321 N HA -0.161 4.579 4.740 -0.000 0.000 0.248 321 N C -1.289 174.263 175.510 0.070 0.000 1.076 321 N CA 1.017 54.105 53.050 0.062 0.000 0.696 321 N CB -0.976 37.541 38.487 0.049 0.000 0.979 321 N HN 0.400 nan 8.380 nan 0.000 0.550 322 S N -0.683 115.073 115.700 0.092 0.000 2.607 322 S HA 0.766 5.236 4.470 -0.000 0.000 0.303 322 S C -0.334 174.311 174.600 0.075 0.000 1.086 322 S CA -0.643 57.615 58.200 0.096 0.000 0.995 322 S CB 3.295 66.599 63.200 0.172 0.000 1.084 322 S HN 0.138 nan 8.310 nan 0.000 0.507 323 V N 2.312 122.265 119.914 0.066 0.000 2.876 323 V HA 0.744 4.864 4.120 -0.000 0.000 0.312 323 V C -0.282 175.898 176.094 0.143 0.000 1.085 323 V CA -0.511 61.848 62.300 0.100 0.000 0.945 323 V CB 2.155 34.025 31.823 0.079 0.000 1.017 323 V HN 1.073 nan 8.190 nan 0.000 0.428 324 T N 3.335 117.966 114.554 0.128 0.000 2.922 324 T HA 0.762 5.112 4.350 -0.000 0.000 0.285 324 T C -0.791 174.075 174.700 0.276 0.000 1.005 324 T CA -0.257 61.876 62.100 0.055 0.000 1.061 324 T CB 1.331 70.067 68.868 -0.220 0.000 1.007 324 T HN 1.221 nan 8.240 nan 0.000 0.502 325 Y N 0.429 120.785 120.300 0.093 0.000 2.581 325 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 325 Y C -1.455 174.423 175.900 -0.036 0.000 1.108 325 Y CA -2.099 56.066 58.100 0.109 0.000 1.033 325 Y CB 0.678 39.162 38.460 0.041 0.000 1.318 325 Y HN 0.706 nan 8.280 nan 0.000 0.459 326 L N 2.524 123.645 121.223 -0.169 0.000 2.418 326 L HA 0.402 4.742 4.340 -0.000 0.000 0.274 326 L C 0.641 177.333 176.870 -0.297 0.000 1.135 326 L CA 1.265 55.682 54.840 -0.705 0.000 0.870 326 L CB 0.965 42.684 42.059 -0.566 0.000 1.154 326 L HN 1.085 nan 8.230 nan 0.000 0.462 327 T N 3.503 117.826 114.554 -0.386 0.000 2.989 327 T HA 0.334 4.684 4.350 -0.000 0.000 0.250 327 T C 0.427 175.065 174.700 -0.103 0.000 0.981 327 T CA 0.360 62.380 62.100 -0.132 0.000 0.980 327 T CB 0.171 68.961 68.868 -0.130 0.000 1.133 327 T HN 0.616 nan 8.240 nan 0.000 0.489 328 K N 0.521 120.802 120.400 -0.198 0.000 2.548 328 K HA 0.573 4.893 4.320 -0.000 0.000 0.282 328 K C -1.483 174.977 176.600 -0.232 0.000 1.006 328 K CA -1.038 55.137 56.287 -0.187 0.000 0.892 328 K CB 2.445 34.819 32.500 -0.210 0.000 1.499 328 K HN 0.200 nan 8.250 nan 0.000 0.433 329 R N 0.258 120.611 120.500 -0.245 0.000 2.740 329 R HA 0.499 4.839 4.340 -0.000 0.000 0.273 329 R C -1.475 174.699 176.300 -0.210 0.000 0.998 329 R CA -0.916 54.983 56.100 -0.335 0.000 0.900 329 R CB 2.221 32.185 30.300 -0.560 0.000 1.223 329 R HN 0.748 nan 8.270 nan 0.000 0.466 330 E N 0.805 120.933 120.200 -0.120 0.000 2.413 330 E HA 0.488 4.837 4.350 -0.000 0.000 0.277 330 E C -2.975 173.682 176.600 0.095 0.000 0.958 330 E CA -2.652 53.751 56.400 0.005 0.000 0.779 330 E CB 2.450 32.109 29.700 -0.068 0.000 1.278 330 E HN 0.296 nan 8.360 nan 0.000 0.456 331 P HA 0.085 nan 4.420 nan 0.000 0.268 331 P C 0.469 177.722 177.300 -0.077 0.000 1.205 331 P CA 0.012 63.047 63.100 -0.108 0.000 0.771 331 P CB 0.558 32.180 31.700 -0.130 0.000 0.858 332 I N 0.766 121.280 120.570 -0.093 0.000 2.208 332 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 332 I C 1.353 177.446 176.117 -0.039 0.000 1.097 332 I CA 1.900 63.171 61.300 -0.048 0.000 1.363 332 I CB -0.553 37.426 38.000 -0.035 0.000 1.051 332 I HN 0.584 nan 8.210 nan 0.000 0.413 333 G N -0.802 107.966 108.800 -0.054 0.000 2.341 333 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.293 333 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.293 333 G C -0.363 174.510 174.900 -0.046 0.000 1.298 333 G CA -0.233 44.843 45.100 -0.041 0.000 0.868 333 G HN 0.065 nan 8.290 nan 0.000 0.540 334 N N -0.533 118.146 118.700 -0.034 0.000 2.166 334 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 334 N C 0.870 176.362 175.510 -0.031 0.000 1.019 334 N CA 1.402 54.433 53.050 -0.032 0.000 0.856 334 N CB 0.130 38.604 38.487 -0.023 0.000 0.993 334 N HN 0.417 nan 8.380 nan 0.000 0.426 335 D N -0.226 120.159 120.400 -0.025 0.000 2.366 335 D HA 0.110 4.750 4.640 -0.000 0.000 0.205 335 D C 0.031 176.318 176.300 -0.022 0.000 1.022 335 D CA 0.476 54.464 54.000 -0.020 0.000 0.868 335 D CB 0.337 41.129 40.800 -0.013 0.000 0.953 335 D HN 0.005 nan 8.370 nan 0.000 0.514 336 S N 1.675 117.359 115.700 -0.027 0.000 2.565 336 S HA 0.533 5.003 4.470 -0.000 0.000 0.290 336 S C -2.394 172.179 174.600 -0.045 0.000 1.150 336 S CA -1.107 57.078 58.200 -0.026 0.000 1.058 336 S CB 2.139 65.330 63.200 -0.016 0.000 1.032 336 S HN 0.010 nan 8.310 nan 0.000 0.510 337 P HA 0.599 nan 4.420 nan 0.000 0.286 337 P C 0.390 177.645 177.300 -0.075 0.000 1.261 337 P CA 0.119 63.182 63.100 -0.061 0.000 0.821 337 P CB 0.710 32.389 31.700 -0.035 0.000 1.013 338 G N 1.057 109.764 108.800 -0.154 0.000 2.627 338 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.214 338 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.214 338 G C -1.621 173.102 174.900 -0.294 0.000 1.331 338 G CA -0.752 44.233 45.100 -0.193 0.000 0.891 338 G HN 0.418 nan 8.290 nan 0.000 0.539 339 Y N 0.139 120.383 120.300 -0.094 0.000 2.457 339 Y HA 0.735 5.285 4.550 -0.000 0.000 0.333 339 Y C 1.005 176.697 175.900 -0.347 0.000 1.119 339 Y CA -0.537 57.386 58.100 -0.295 0.000 1.143 339 Y CB 1.695 39.821 38.460 -0.556 0.000 1.230 339 Y HN 0.696 nan 8.280 nan 0.000 0.469 340 R N 2.194 122.597 120.500 -0.163 0.000 2.294 340 R HA 0.399 4.739 4.340 -0.000 0.000 0.319 340 R C -1.883 174.238 176.300 -0.297 0.000 0.984 340 R CA -0.511 55.517 56.100 -0.120 0.000 0.861 340 R CB 0.477 30.754 30.300 -0.038 0.000 1.104 340 R HN 0.691 nan 8.270 nan 0.000 0.451 341 Y N 4.188 124.551 120.300 0.106 0.000 2.330 341 Y HA 0.341 4.891 4.550 -0.000 0.000 0.336 341 Y C -0.401 175.537 175.900 0.063 0.000 1.036 341 Y CA -0.855 57.266 58.100 0.035 0.000 1.125 341 Y CB 1.440 39.969 38.460 0.115 0.000 1.194 341 Y HN 0.359 nan 8.280 nan 0.000 0.469 342 L N 4.483 125.653 121.223 -0.088 0.000 2.313 342 L HA 0.488 4.827 4.340 -0.000 0.000 0.283 342 L C -1.120 175.583 176.870 -0.279 0.000 1.013 342 L CA -0.769 53.967 54.840 -0.174 0.000 0.816 342 L CB 0.513 42.189 42.059 -0.639 0.000 1.236 342 L HN 0.403 nan 8.230 nan 0.000 0.419 343 F N 2.031 121.877 119.950 -0.174 0.000 2.469 343 F HA 0.816 5.342 4.527 -0.000 0.000 0.332 343 F C 0.522 176.074 175.800 -0.414 0.000 1.103 343 F CA -0.519 57.253 58.000 -0.380 0.000 0.979 343 F CB 1.779 40.380 39.000 -0.665 0.000 1.137 343 F HN 0.540 nan 8.300 nan 0.000 0.463 344 A N 1.217 123.727 122.820 -0.516 0.000 2.347 344 A HA 0.836 5.156 4.320 -0.000 0.000 0.301 344 A C -1.388 175.947 177.584 -0.415 0.000 1.163 344 A CA -0.615 51.139 52.037 -0.471 0.000 0.860 344 A CB 0.849 19.582 19.000 -0.445 0.000 1.367 344 A HN 0.797 nan 8.150 nan 0.000 0.461 345 c N 0.023 118.549 118.600 -0.124 0.000 2.382 345 c HA 0.828 5.398 4.570 -0.000 0.000 0.327 345 c C 0.521 174.701 174.090 0.149 0.000 1.250 345 c CA -0.486 55.875 56.329 0.053 0.000 1.707 345 c CB 0.665 43.199 42.510 0.039 0.000 2.272 345 c HN 0.777 nan 8.230 nan 0.000 0.506 346 S N 2.329 118.083 115.700 0.090 0.000 2.536 346 S HA 0.689 5.159 4.470 -0.000 0.000 0.287 346 S C -2.890 171.476 174.600 -0.389 0.000 1.101 346 S CA -0.921 57.137 58.200 -0.237 0.000 0.950 346 S CB 1.544 64.702 63.200 -0.069 0.000 1.056 346 S HN 0.522 nan 8.310 nan 0.000 0.481 347 P HA 0.188 nan 4.420 nan 0.000 0.269 347 P C -0.626 176.574 177.300 -0.166 0.000 1.215 347 P CA -0.288 62.548 63.100 -0.439 0.000 0.780 347 P CB 0.267 31.720 31.700 -0.412 0.000 0.898 348 L N 1.251 122.425 121.223 -0.082 0.000 2.514 348 L HA 0.058 4.398 4.340 -0.000 0.000 0.280 348 L C 1.199 178.045 176.870 -0.040 0.000 1.223 348 L CA 0.119 54.935 54.840 -0.039 0.000 0.864 348 L CB -0.469 41.584 42.059 -0.010 0.000 1.118 348 L HN 0.457 nan 8.230 nan 0.000 0.494 349 T N -0.009 114.524 114.554 -0.035 0.000 2.870 349 T HA 0.143 4.493 4.350 -0.000 0.000 0.300 349 T C 0.769 175.456 174.700 -0.022 0.000 0.989 349 T CA -0.597 61.483 62.100 -0.033 0.000 1.139 349 T CB 0.810 69.655 68.868 -0.038 0.000 0.920 349 T HN 0.516 nan 8.240 nan 0.000 0.537 350 R N 1.596 122.085 120.500 -0.019 0.000 2.320 350 R HA 0.339 4.679 4.340 -0.000 0.000 0.211 350 R C 0.314 176.606 176.300 -0.014 0.000 0.931 350 R CA -0.148 55.944 56.100 -0.012 0.000 1.071 350 R CB -0.338 29.957 30.300 -0.008 0.000 1.025 350 R HN 0.666 nan 8.270 nan 0.000 0.495 351 L N 1.936 123.147 121.223 -0.020 0.000 2.499 351 L HA 0.066 4.406 4.340 -0.000 0.000 0.273 351 L C 0.401 177.259 176.870 -0.019 0.000 1.195 351 L CA 0.138 54.965 54.840 -0.022 0.000 0.882 351 L CB 0.336 42.377 42.059 -0.030 0.000 1.133 351 L HN 0.006 nan 8.230 nan 0.000 0.483 352 R N 1.765 122.254 120.500 -0.018 0.000 2.349 352 R HA 0.280 4.620 4.340 -0.000 0.000 0.299 352 R C -0.704 175.582 176.300 -0.022 0.000 1.027 352 R CA -0.671 55.418 56.100 -0.019 0.000 0.958 352 R CB 0.988 31.277 30.300 -0.018 0.000 1.047 352 R HN 0.603 nan 8.270 nan 0.000 0.468 353 c N 2.615 121.201 118.600 -0.023 0.000 2.653 353 c HA 0.075 4.645 4.570 -0.000 0.000 0.421 353 c C 1.161 175.240 174.090 -0.018 0.000 1.334 353 c CA -0.347 55.970 56.329 -0.020 0.000 1.885 353 c CB -0.065 42.435 42.510 -0.016 0.000 2.645 353 c HN 0.586 nan 8.230 nan 0.000 0.601 354 Q N 2.399 122.195 119.800 -0.008 0.000 2.417 354 Q HA 0.221 4.560 4.340 -0.000 0.000 0.241 354 Q C 0.488 176.494 176.000 0.011 0.000 1.008 354 Q CA 0.161 55.963 55.803 -0.002 0.000 0.901 354 Q CB 0.543 29.284 28.738 0.004 0.000 1.259 354 Q HN 0.749 nan 8.270 nan 0.000 0.489 355 R N 2.287 122.791 120.500 0.007 0.000 2.522 355 R HA 0.078 4.417 4.340 -0.000 0.000 0.284 355 R C -0.352 175.977 176.300 0.049 0.000 1.032 355 R CA 0.243 56.353 56.100 0.017 0.000 1.049 355 R CB 0.262 30.565 30.300 0.005 0.000 0.956 355 R HN 0.759 nan 8.270 nan 0.000 0.422 356 K N -0.539 119.910 120.400 0.081 0.000 3.472 356 K HA -0.294 4.026 4.320 -0.000 0.000 0.315 356 K C -0.298 176.447 176.600 0.243 0.000 1.320 356 K CA 1.825 58.187 56.287 0.124 0.000 0.962 356 K CB -1.114 31.413 32.500 0.045 0.000 1.251 356 K HN 0.930 nan 8.250 nan 0.000 0.443 357 Q N 1.230 121.144 119.800 0.189 0.000 2.259 357 Q HA 0.427 4.767 4.340 -0.000 0.000 0.246 357 Q C -2.507 173.539 176.000 0.077 0.000 0.920 357 Q CA -1.905 53.992 55.803 0.156 0.000 0.895 357 Q CB 0.976 29.744 28.738 0.051 0.000 1.220 357 Q HN -0.162 nan 8.270 nan 0.000 0.439 358 P HA -0.025 nan 4.420 nan 0.000 0.271 358 P C 0.176 177.316 177.300 -0.267 0.000 1.216 358 P CA -0.399 62.334 63.100 -0.611 0.000 0.776 358 P CB 0.818 32.169 31.700 -0.581 0.000 0.881 359 c N 1.064 119.528 118.600 -0.227 0.000 2.735 359 c HA 0.430 5.000 4.570 -0.000 0.000 0.271 359 c C 0.696 174.709 174.090 -0.127 0.000 1.281 359 c CA -0.055 56.206 56.329 -0.112 0.000 1.719 359 c CB -1.139 41.348 42.510 -0.038 0.000 2.024 359 c HN 0.600 nan 8.230 nan 0.000 0.566 360 K N 0.500 120.795 120.400 -0.176 0.000 2.557 360 K HA 0.663 4.983 4.320 -0.000 0.000 0.261 360 K C -1.821 174.584 176.600 -0.325 0.000 0.932 360 K CA -0.579 55.545 56.287 -0.272 0.000 0.829 360 K CB 1.256 33.563 32.500 -0.323 0.000 1.358 360 K HN 0.352 nan 8.250 nan 0.000 0.430 361 L N 3.702 124.694 121.223 -0.385 0.000 2.334 361 L HA 0.630 4.969 4.340 -0.000 0.000 0.273 361 L C -0.996 175.622 176.870 -0.419 0.000 1.013 361 L CA -0.993 53.704 54.840 -0.239 0.000 0.816 361 L CB 1.145 43.127 42.059 -0.129 0.000 1.278 361 L HN 0.500 nan 8.230 nan 0.000 0.431 362 F N -0.423 119.553 119.950 0.042 0.000 2.520 362 F HA 0.535 5.062 4.527 0.001 0.000 0.322 362 F C 0.105 175.923 175.800 0.029 0.000 1.103 362 F CA -0.654 57.358 58.000 0.021 0.000 0.926 362 F CB 2.330 41.353 39.000 0.037 0.000 1.154 362 F HN 0.214 nan 8.300 nan 0.000 0.453 363 T N 2.773 117.404 114.554 0.128 0.000 2.815 363 T HA 0.569 4.919 4.350 -0.000 0.000 0.289 363 T C -0.912 173.802 174.700 0.023 0.000 1.000 363 T CA -0.584 61.572 62.100 0.093 0.000 0.958 363 T CB 1.304 70.219 68.868 0.079 0.000 0.944 363 T HN 0.287 nan 8.240 nan 0.000 0.442 364 V N 4.197 124.127 119.914 0.027 0.000 2.350 364 V HA 0.501 4.621 4.120 -0.000 0.000 0.285 364 V C 0.185 176.275 176.094 -0.005 0.000 1.014 364 V CA -0.933 61.323 62.300 -0.074 0.000 0.831 364 V CB 1.398 33.084 31.823 -0.229 0.000 1.000 364 V HN 0.710 nan 8.190 nan 0.000 0.433 365 R N 4.090 124.590 120.500 -0.000 0.000 2.229 365 R HA 0.389 4.729 4.340 -0.000 0.000 0.332 365 R C -0.053 176.248 176.300 0.001 0.000 0.989 365 R CA -0.678 55.431 56.100 0.015 0.000 0.842 365 R CB 0.782 31.101 30.300 0.033 0.000 1.119 365 R HN 0.649 nan 8.270 nan 0.000 0.456 366 K N 4.488 124.883 120.400 -0.008 0.000 2.278 366 K HA 0.010 4.330 4.320 -0.000 0.000 0.289 366 K C 0.920 177.495 176.600 -0.042 0.000 1.080 366 K CA -0.014 56.255 56.287 -0.030 0.000 0.934 366 K CB 0.530 33.012 32.500 -0.030 0.000 1.093 366 K HN 0.586 nan 8.250 nan 0.000 0.459 367 R N 2.358 122.814 120.500 -0.072 0.000 2.075 367 R HA -0.011 4.328 4.340 -0.000 0.000 0.226 367 R C 0.178 176.423 176.300 -0.091 0.000 1.114 367 R CA 1.134 57.180 56.100 -0.090 0.000 0.972 367 R CB 0.420 30.619 30.300 -0.168 0.000 0.869 367 R HN 0.569 nan 8.270 nan 0.000 0.437 368 Q N -0.922 118.813 119.800 -0.108 0.000 2.528 368 Q HA 0.138 4.478 4.340 -0.000 0.000 0.289 368 Q C 0.210 176.182 176.000 -0.046 0.000 1.091 368 Q CA -0.586 55.181 55.803 -0.060 0.000 0.797 368 Q CB 1.491 30.192 28.738 -0.062 0.000 1.466 368 Q HN 0.020 nan 8.270 nan 0.000 0.436 369 E N 0.305 120.510 120.200 0.007 0.000 2.160 369 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 369 E C 0.518 176.925 176.600 -0.322 0.000 0.991 369 E CA 1.353 57.701 56.400 -0.086 0.000 0.810 369 E CB 0.093 29.818 29.700 0.042 0.000 0.742 369 E HN 0.419 nan 8.360 nan 0.000 0.466 370 F N -0.172 119.755 119.950 -0.040 0.000 2.791 370 F HA 0.334 4.860 4.527 -0.002 0.000 0.308 370 F C 0.257 176.014 175.800 -0.072 0.000 1.138 370 F CA -0.257 57.723 58.000 -0.034 0.000 1.294 370 F CB 0.875 39.858 39.000 -0.027 0.000 0.975 370 F HN -0.180 nan 8.300 nan 0.000 0.512 371 L N 0.911 122.110 121.223 -0.041 0.000 2.528 371 L HA 0.495 4.835 4.340 -0.000 0.000 0.267 371 L C -1.620 175.134 176.870 -0.192 0.000 0.961 371 L CA -0.500 54.224 54.840 -0.194 0.000 0.866 371 L CB 1.218 43.030 42.059 -0.412 0.000 1.248 371 L HN -0.131 nan 8.230 nan 0.000 0.404 372 D N 3.472 123.830 120.400 -0.070 0.000 2.269 372 D HA 0.307 4.947 4.640 -0.000 0.000 0.244 372 D C -1.027 175.369 176.300 0.160 0.000 0.992 372 D CA -0.258 53.754 54.000 0.019 0.000 0.894 372 D CB 2.571 43.420 40.800 0.083 0.000 1.248 372 D HN 0.469 nan 8.370 nan 0.000 0.468 373 E N 0.891 121.194 120.200 0.172 0.000 2.133 373 E HA 0.457 4.807 4.350 -0.000 0.000 0.274 373 E C -1.400 175.247 176.600 0.078 0.000 0.930 373 E CA -0.640 55.944 56.400 0.307 0.000 0.770 373 E CB 1.207 31.101 29.700 0.323 0.000 1.104 373 E HN 0.067 nan 8.360 nan 0.000 0.403 374 V N 4.411 124.309 119.914 -0.027 0.000 2.656 374 V HA 0.408 4.527 4.120 -0.000 0.000 0.307 374 V C -0.510 175.474 176.094 -0.184 0.000 1.051 374 V CA -1.106 61.051 62.300 -0.239 0.000 0.893 374 V CB 2.076 33.440 31.823 -0.766 0.000 0.999 374 V HN 0.656 nan 8.190 nan 0.000 0.426 375 N N 3.545 122.175 118.700 -0.118 0.000 2.362 375 N HA 0.677 5.417 4.740 -0.000 0.000 0.298 375 N C -0.751 174.707 175.510 -0.087 0.000 1.048 375 N CA -0.387 52.628 53.050 -0.059 0.000 0.858 375 N CB 2.279 40.772 38.487 0.010 0.000 1.218 375 N HN 0.815 nan 8.380 nan 0.000 0.488 376 I N -1.061 119.458 120.570 -0.086 0.000 2.562 376 I HA 0.612 4.782 4.170 -0.000 0.000 0.301 376 I C -0.846 175.189 176.117 -0.137 0.000 1.003 376 I CA -0.829 60.366 61.300 -0.175 0.000 1.127 376 I CB 1.782 39.692 38.000 -0.149 0.000 1.304 376 I HN 0.207 nan 8.210 nan 0.000 0.446 377 N N 3.309 121.882 118.700 -0.213 0.000 2.540 377 N HA 0.280 5.020 4.740 -0.000 0.000 0.275 377 N C -1.002 174.401 175.510 -0.178 0.000 1.053 377 N CA -0.440 52.526 53.050 -0.140 0.000 0.876 377 N CB 1.902 40.326 38.487 -0.105 0.000 1.284 377 N HN 0.702 nan 8.380 nan 0.000 0.518 378 S N 1.944 117.568 115.700 -0.125 0.000 2.549 378 S HA 0.311 4.781 4.470 -0.000 0.000 0.279 378 S C 0.826 175.372 174.600 -0.091 0.000 1.321 378 S CA -0.325 57.809 58.200 -0.110 0.000 1.054 378 S CB 0.369 63.531 63.200 -0.063 0.000 0.899 378 S HN 0.519 nan 8.310 nan 0.000 0.497 379 L N 3.173 124.341 121.223 -0.092 0.000 2.653 379 L HA 0.348 4.688 4.340 -0.000 0.000 0.230 379 L C 0.344 177.178 176.870 -0.060 0.000 1.055 379 L CA -0.190 54.602 54.840 -0.080 0.000 0.880 379 L CB 0.491 42.494 42.059 -0.094 0.000 1.195 379 L HN 0.860 nan 8.230 nan 0.000 0.492 380 c N -2.501 116.068 118.600 -0.052 0.000 3.292 380 c HA 0.407 4.977 4.570 -0.000 0.000 0.338 380 c C -1.125 172.951 174.090 -0.022 0.000 1.323 380 c CA -1.097 55.211 56.329 -0.035 0.000 1.232 380 c CB 1.378 43.867 42.510 -0.035 0.000 1.517 380 c HN 0.185 nan 8.230 nan 0.000 0.470 381 Q N 0.622 120.414 119.800 -0.013 0.000 2.256 381 Q HA 0.465 4.805 4.340 -0.000 0.000 0.254 381 Q C -0.185 175.815 176.000 0.001 0.000 0.916 381 Q CA -0.219 55.584 55.803 -0.000 0.000 0.932 381 Q CB 1.565 30.304 28.738 0.002 0.000 1.207 381 Q HN 0.801 nan 8.270 nan 0.000 0.426 382 c N 3.606 122.217 118.600 0.017 0.000 2.656 382 c HA 0.270 4.840 4.570 -0.000 0.000 0.391 382 c C -1.663 172.428 174.090 0.001 0.000 1.300 382 c CA -0.926 55.413 56.329 0.016 0.000 2.302 382 c CB -0.464 42.091 42.510 0.076 0.000 2.655 382 c HN 0.657 nan 8.230 nan 0.000 0.656 383 P HA 0.078 nan 4.420 nan 0.000 0.269 383 P C -0.486 176.848 177.300 0.056 0.000 1.217 383 P CA -0.014 63.048 63.100 -0.062 0.000 0.783 383 P CB 0.344 31.908 31.700 -0.225 0.000 0.898 384 K N 1.192 121.634 120.400 0.070 0.000 2.436 384 K HA 0.227 4.547 4.320 -0.000 0.000 0.275 384 K C 1.478 178.191 176.600 0.188 0.000 0.999 384 K CA 1.048 57.396 56.287 0.101 0.000 0.980 384 K CB -0.541 31.997 32.500 0.063 0.000 0.919 384 K HN 0.870 nan 8.250 nan 0.000 0.484 385 G N 1.840 110.726 108.800 0.143 0.000 2.176 385 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.253 385 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.253 385 G C -0.281 174.625 174.900 0.009 0.000 0.979 385 G CA 0.301 45.456 45.100 0.092 0.000 0.641 385 G HN 0.670 nan 8.290 nan 0.000 0.530 386 H N -0.472 118.615 119.070 0.027 0.000 2.797 386 H HA 0.798 5.354 4.556 0.000 0.000 0.372 386 H C 0.400 175.751 175.328 0.038 0.000 1.168 386 H CA -0.323 55.746 56.048 0.035 0.000 1.163 386 H CB 1.213 30.999 29.762 0.040 0.000 1.778 386 H HN 0.608 nan 8.280 nan 0.000 0.551 387 R N 0.393 120.986 120.500 0.155 0.000 2.750 387 R HA 0.690 5.030 4.340 -0.000 0.000 0.281 387 R C -1.171 175.204 176.300 0.124 0.000 0.972 387 R CA -0.796 55.371 56.100 0.110 0.000 0.912 387 R CB 1.060 31.403 30.300 0.072 0.000 1.187 387 R HN 0.519 nan 8.270 nan 0.000 0.464 388 c N 3.550 122.215 118.600 0.108 0.000 2.369 388 c HA 0.526 5.095 4.570 -0.000 0.000 0.358 388 c C -2.044 172.131 174.090 0.143 0.000 1.274 388 c CA -1.821 54.578 56.329 0.116 0.000 1.935 388 c CB 0.152 42.710 42.510 0.081 0.000 2.431 388 c HN 0.689 nan 8.230 nan 0.000 0.545 389 P HA 0.082 nan 4.420 nan 0.000 0.265 389 P C 0.206 177.708 177.300 0.337 0.000 1.193 389 P CA 0.455 63.688 63.100 0.220 0.000 0.765 389 P CB 0.665 32.506 31.700 0.235 0.000 0.823 390 S N 0.546 116.415 115.700 0.282 0.000 2.524 390 S HA 0.066 4.536 4.470 -0.000 0.000 0.215 390 S C 0.461 175.337 174.600 0.460 0.000 0.986 390 S CA 0.171 58.576 58.200 0.342 0.000 0.911 390 S CB -0.272 63.039 63.200 0.186 0.000 0.805 390 S HN 0.591 nan 8.310 nan 0.000 0.501 391 H N 1.051 120.204 119.070 0.137 0.000 2.851 391 H HA 0.246 4.802 4.556 -0.000 0.000 0.372 391 H C 0.504 175.547 175.328 -0.474 0.000 1.158 391 H CA -0.245 55.737 56.048 -0.110 0.000 1.159 391 H CB 1.409 30.992 29.762 -0.299 0.000 1.757 391 H HN 0.343 nan 8.280 nan 0.000 0.546 392 H N 2.268 120.679 119.070 -1.099 0.000 2.559 392 H HA -0.050 4.506 4.556 0.000 0.000 0.273 392 H C 0.786 175.738 175.328 -0.627 0.000 1.000 392 H CA 1.207 56.514 56.048 -1.236 0.000 1.195 392 H CB -0.255 28.639 29.762 -1.448 0.000 1.368 392 H HN 0.462 nan 8.280 nan 0.000 0.592 393 T N -2.561 111.664 114.554 -0.548 0.000 3.069 393 T HA 0.137 4.487 4.350 -0.000 0.000 0.252 393 T C 0.708 175.327 174.700 -0.135 0.000 1.053 393 T CA -0.456 61.465 62.100 -0.299 0.000 0.964 393 T CB 0.419 69.150 68.868 -0.229 0.000 1.005 393 T HN 0.280 nan 8.240 nan 0.000 0.532 394 Q N 1.710 121.453 119.800 -0.096 0.000 2.471 394 Q HA 0.416 4.756 4.340 -0.000 0.000 0.223 394 Q C -0.047 175.944 176.000 -0.016 0.000 1.045 394 Q CA -0.456 55.320 55.803 -0.044 0.000 0.956 394 Q CB 0.612 29.349 28.738 -0.002 0.000 1.249 394 Q HN 0.281 nan 8.270 nan 0.000 0.549 395 S N -0.281 115.424 115.700 0.007 0.000 2.573 395 S HA 0.293 4.763 4.470 -0.000 0.000 0.277 395 S C 0.867 175.511 174.600 0.075 0.000 1.346 395 S CA 0.428 58.648 58.200 0.033 0.000 1.034 395 S CB 0.559 63.775 63.200 0.027 0.000 0.879 395 S HN 0.927 nan 8.310 nan 0.000 0.528 396 G N 0.205 109.066 108.800 0.101 0.000 2.157 396 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.248 396 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.248 396 G C -0.094 174.964 174.900 0.263 0.000 0.979 396 G CA 0.002 45.207 45.100 0.175 0.000 0.650 396 G HN 0.702 nan 8.290 nan 0.000 0.529 397 V N 1.294 121.322 119.914 0.190 0.000 2.483 397 V HA 0.732 4.852 4.120 -0.000 0.000 0.295 397 V C 0.460 176.705 176.094 0.250 0.000 1.035 397 V CA -0.699 61.739 62.300 0.229 0.000 0.896 397 V CB 1.856 33.718 31.823 0.065 0.000 0.986 397 V HN 0.294 nan 8.190 nan 0.000 0.447 398 I N 3.163 123.936 120.570 0.338 0.000 2.465 398 I HA 0.651 4.821 4.170 -0.000 0.000 0.291 398 I C 0.450 176.730 176.117 0.271 0.000 1.014 398 I CA -0.706 60.754 61.300 0.266 0.000 1.093 398 I CB 1.945 40.085 38.000 0.232 0.000 1.267 398 I HN 0.686 nan 8.210 nan 0.000 0.431 399 A N 4.157 127.079 122.820 0.171 0.000 2.425 399 A HA 0.613 4.933 4.320 -0.000 0.000 0.249 399 A C 0.722 178.240 177.584 -0.111 0.000 1.084 399 A CA 0.365 52.345 52.037 -0.096 0.000 0.781 399 A CB 0.363 19.280 19.000 -0.138 0.000 1.019 399 A HN 0.945 nan 8.150 nan 0.000 0.490 400 G N 0.930 109.595 108.800 -0.225 0.000 2.992 400 G HA2 0.492 4.451 3.960 -0.000 0.000 0.195 400 G HA3 0.492 4.451 3.960 -0.000 0.000 0.195 400 G C 0.027 174.855 174.900 -0.120 0.000 2.032 400 G CA 0.399 45.431 45.100 -0.113 0.000 0.831 400 G HN 0.858 nan 8.290 nan 0.000 0.647 401 E N -0.048 120.083 120.200 -0.115 0.000 2.393 401 E HA 0.496 4.846 4.350 -0.000 0.000 0.273 401 E C -1.238 175.340 176.600 -0.037 0.000 0.918 401 E CA -0.740 55.623 56.400 -0.062 0.000 0.773 401 E CB 1.396 31.084 29.700 -0.021 0.000 1.275 401 E HN 0.092 nan 8.360 nan 0.000 0.451 402 S N 0.546 116.246 115.700 -0.000 0.000 2.568 402 S HA 0.322 4.792 4.470 -0.000 0.000 0.282 402 S C -0.899 173.799 174.600 0.163 0.000 1.338 402 S CA -0.141 58.088 58.200 0.048 0.000 1.045 402 S CB -0.186 63.030 63.200 0.026 0.000 0.873 402 S HN 0.414 nan 8.310 nan 0.000 0.516 403 F N 4.629 124.559 119.950 -0.032 0.000 2.585 403 F HA 0.487 5.013 4.527 -0.001 0.000 0.319 403 F C -0.137 175.655 175.800 -0.013 0.000 1.165 403 F CA -0.884 57.103 58.000 -0.021 0.000 0.949 403 F CB 0.319 39.307 39.000 -0.020 0.000 1.218 403 F HN 0.466 nan 8.300 nan 0.000 0.453 404 L N 1.459 122.392 121.223 -0.483 0.000 3.246 404 L HA -0.291 4.049 4.340 -0.000 0.000 0.368 404 L C 0.088 176.845 176.870 -0.187 0.000 3.893 404 L CA 1.933 56.511 54.840 -0.438 0.000 1.714 404 L CB -1.446 40.275 42.059 -0.563 0.000 3.108 404 L HN 0.633 nan 8.230 nan 0.000 0.819 405 E N -0.338 119.786 120.200 -0.127 0.000 2.299 405 E HA 0.328 4.678 4.350 -0.000 0.000 0.265 405 E C 0.196 176.778 176.600 -0.029 0.000 0.911 405 E CA -0.503 55.859 56.400 -0.064 0.000 0.789 405 E CB 1.191 30.858 29.700 -0.054 0.000 1.246 405 E HN 0.127 nan 8.360 nan 0.000 0.427 406 D N 0.685 121.073 120.400 -0.019 0.000 2.263 406 D HA -0.141 4.499 4.640 -0.000 0.000 0.208 406 D C 1.130 177.427 176.300 -0.004 0.000 0.971 406 D CA 0.971 54.966 54.000 -0.009 0.000 0.867 406 D CB 0.119 40.914 40.800 -0.008 0.000 0.929 406 D HN 0.357 nan 8.370 nan 0.000 0.492 407 N N 0.251 118.948 118.700 -0.006 0.000 2.235 407 N HA -0.003 4.737 4.740 -0.000 0.000 0.209 407 N C -0.288 175.227 175.510 0.008 0.000 1.122 407 N CA -0.040 53.009 53.050 -0.002 0.000 0.845 407 N CB 0.183 38.666 38.487 -0.008 0.000 1.004 407 N HN 0.115 nan 8.380 nan 0.000 0.499 408 I N 1.095 121.674 120.570 0.014 0.000 2.355 408 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 408 I C -0.500 175.649 176.117 0.053 0.000 0.999 408 I CA -0.721 60.603 61.300 0.039 0.000 1.163 408 I CB 1.648 39.675 38.000 0.045 0.000 1.316 408 I HN -0.063 nan 8.210 nan 0.000 0.454 409 Q N 5.432 125.257 119.800 0.041 0.000 2.353 409 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 409 Q C -0.584 175.381 176.000 -0.058 0.000 1.045 409 Q CA -0.645 55.132 55.803 -0.043 0.000 0.811 409 Q CB 1.849 30.545 28.738 -0.070 0.000 1.305 409 Q HN 0.714 nan 8.270 nan 0.000 0.447 410 T N 0.698 115.163 114.554 -0.147 0.000 2.934 410 T HA 0.725 5.075 4.350 -0.000 0.000 0.283 410 T C -0.777 173.753 174.700 -0.283 0.000 1.005 410 T CA -0.275 61.779 62.100 -0.078 0.000 1.041 410 T CB 0.641 69.473 68.868 -0.061 0.000 1.042 410 T HN 0.459 nan 8.240 nan 0.000 0.505 411 Y N -0.652 119.720 120.300 0.121 0.000 2.562 411 Y HA 0.592 5.142 4.550 -0.001 0.000 0.345 411 Y C -0.020 176.035 175.900 0.260 0.000 1.045 411 Y CA -1.091 57.113 58.100 0.173 0.000 1.028 411 Y CB 2.625 41.166 38.460 0.135 0.000 1.297 411 Y HN 0.756 nan 8.280 nan 0.000 0.463 412 S N 0.664 116.591 115.700 0.378 0.000 2.473 412 S HA 0.732 5.202 4.470 -0.000 0.000 0.307 412 S C -0.173 174.568 174.600 0.236 0.000 1.094 412 S CA -0.858 57.471 58.200 0.216 0.000 1.070 412 S CB 1.509 64.765 63.200 0.093 0.000 1.019 412 S HN 0.912 nan 8.310 nan 0.000 0.480 413 G N 1.512 110.397 108.800 0.142 0.000 2.400 413 G HA2 0.666 4.626 3.960 -0.000 0.000 0.333 413 G HA3 0.666 4.626 3.960 -0.000 0.000 0.333 413 G C -1.653 173.131 174.900 -0.194 0.000 1.143 413 G CA -0.365 44.848 45.100 0.189 0.000 0.914 413 G HN 0.548 nan 8.290 nan 0.000 0.480 414 Y N -0.418 119.972 120.300 0.149 0.000 2.536 414 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 414 Y C 0.593 176.557 175.900 0.108 0.000 1.000 414 Y CA -0.836 57.327 58.100 0.106 0.000 1.051 414 Y CB 1.665 40.178 38.460 0.088 0.000 1.259 414 Y HN 0.564 nan 8.280 nan 0.000 0.468 415 c N 4.490 123.230 118.600 0.233 0.000 2.634 415 c HA 0.274 4.844 4.570 -0.000 0.000 0.418 415 c C -0.024 174.220 174.090 0.256 0.000 1.373 415 c CA -0.389 56.062 56.329 0.204 0.000 1.756 415 c CB -1.457 41.134 42.510 0.136 0.000 2.589 415 c HN 0.457 nan 8.230 nan 0.000 0.602 416 M N 3.030 122.769 119.600 0.232 0.000 2.393 416 M HA 0.418 4.898 4.480 -0.000 0.000 0.316 416 M C 0.266 176.603 176.300 0.062 0.000 1.087 416 M CA -0.417 54.983 55.300 0.166 0.000 0.937 416 M CB 1.354 34.017 32.600 0.105 0.000 1.668 416 M HN 0.765 nan 8.290 nan 0.000 0.438 417 A N 3.979 126.740 122.820 -0.098 0.000 2.531 417 A HA 0.448 4.768 4.320 -0.000 0.000 0.236 417 A C 0.313 177.756 177.584 -0.234 0.000 1.062 417 A CA 0.334 52.089 52.037 -0.471 0.000 0.760 417 A CB -0.203 18.604 19.000 -0.322 0.000 0.995 417 A HN 0.932 nan 8.150 nan 0.000 0.501 418 N N 0.000 118.551 118.700 -0.248 0.000 1.763 418 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 418 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 418 N CB 0.000 38.448 38.487 -0.064 0.000 1.341 418 N HN 0.000 nan 8.380 nan 0.000 0.667