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 1b3d_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPD 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 83 F HA 0.000 nan 4.527 nan 0.000 0.279 83 F C 0.000 175.804 175.800 0.007 0.000 0.967 83 F CA 0.000 58.011 58.000 0.018 0.000 1.383 83 F CB 0.000 39.013 39.000 0.021 0.000 1.145 84 R N 1.060 121.689 120.500 0.216 0.000 2.803 84 R HA 0.831 5.170 4.340 -0.001 0.000 0.276 84 R C -1.318 175.084 176.300 0.170 0.000 0.978 84 R CA -0.962 55.227 56.100 0.148 0.000 0.939 84 R CB 2.554 32.944 30.300 0.150 0.000 1.179 84 R HN 0.927 nan 8.270 nan 0.000 0.472 85 T N 1.459 116.087 114.554 0.123 0.000 2.893 85 T HA 0.459 4.808 4.350 -0.001 0.000 0.291 85 T C -0.148 174.539 174.700 -0.021 0.000 1.028 85 T CA -0.589 61.535 62.100 0.042 0.000 0.995 85 T CB 0.916 69.839 68.868 0.093 0.000 1.051 85 T HN 0.180 nan 8.240 nan 0.000 0.470 86 F N 3.184 123.123 119.950 -0.018 0.000 2.539 86 F HA 0.262 4.789 4.527 0.000 0.000 0.340 86 F C -1.340 174.367 175.800 -0.156 0.000 1.185 86 F CA -1.456 56.442 58.000 -0.171 0.000 1.333 86 F CB -0.055 38.830 39.000 -0.193 0.000 1.152 86 F HN 0.288 nan 8.300 nan 0.000 0.602 87 P HA 0.107 nan 4.420 nan 0.000 0.268 87 P C 0.411 177.692 177.300 -0.031 0.000 1.204 87 P CA 0.582 63.663 63.100 -0.031 0.000 0.768 87 P CB 0.824 32.481 31.700 -0.072 0.000 0.842 88 G N 3.534 112.316 108.800 -0.031 0.000 2.153 88 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.252 88 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.252 88 G C 0.601 175.481 174.900 -0.034 0.000 0.994 88 G CA -0.008 45.070 45.100 -0.038 0.000 0.698 88 G HN 0.642 nan 8.290 nan 0.000 0.521 89 I N 0.087 120.651 120.570 -0.011 0.000 3.121 89 I HA -0.181 3.988 4.170 -0.001 0.000 0.126 89 I C -1.045 175.047 176.117 -0.042 0.000 0.937 89 I CA 0.789 62.084 61.300 -0.008 0.000 2.771 89 I CB -1.057 36.934 38.000 -0.016 0.000 0.913 89 I HN 0.294 nan 8.210 nan 0.000 0.349 90 P HA 0.247 nan 4.420 nan 0.000 0.276 90 P C -0.511 176.702 177.300 -0.145 0.000 1.235 90 P CA 0.032 63.058 63.100 -0.123 0.000 0.772 90 P CB 1.219 32.808 31.700 -0.185 0.000 0.871 91 K N 1.542 121.848 120.400 -0.156 0.000 2.430 91 K HA 0.551 4.871 4.320 -0.001 0.000 0.268 91 K C -1.202 175.358 176.600 -0.066 0.000 1.043 91 K CA -1.089 55.134 56.287 -0.106 0.000 0.899 91 K CB 0.913 33.336 32.500 -0.129 0.000 1.472 91 K HN 0.191 nan 8.250 nan 0.000 0.451 92 W N 1.153 122.600 121.300 0.245 0.000 2.287 92 W HA 0.362 5.021 4.660 -0.002 0.000 0.313 92 W C 0.930 177.534 176.519 0.140 0.000 1.267 92 W CA -0.492 56.936 57.345 0.138 0.000 1.201 92 W CB 0.970 30.462 29.460 0.054 0.000 1.196 92 W HN 0.465 nan 8.180 nan 0.000 0.536 93 R N 3.640 124.325 120.500 0.308 0.000 3.192 93 R HA 0.043 4.382 4.340 -0.001 0.000 0.264 93 R C -0.401 175.996 176.300 0.163 0.000 1.464 93 R CA 0.259 56.473 56.100 0.191 0.000 1.309 93 R CB -0.647 29.724 30.300 0.118 0.000 1.283 93 R HN 0.577 nan 8.270 nan 0.000 0.584 94 K N -2.759 117.746 120.400 0.175 0.000 2.587 94 K HA 0.131 4.451 4.320 -0.001 0.000 0.276 94 K C 0.146 176.738 176.600 -0.014 0.000 0.956 94 K CA -0.684 55.645 56.287 0.072 0.000 0.857 94 K CB 1.111 33.638 32.500 0.046 0.000 1.431 94 K HN -0.081 nan 8.250 nan 0.000 0.420 95 T N -3.061 111.463 114.554 -0.050 0.000 3.009 95 T HA -0.045 4.305 4.350 -0.001 0.000 0.258 95 T C 0.592 175.144 174.700 -0.247 0.000 1.063 95 T CA 0.595 62.611 62.100 -0.139 0.000 1.139 95 T CB -0.289 68.540 68.868 -0.066 0.000 0.890 95 T HN 0.648 nan 8.240 nan 0.000 0.471 96 H N 0.967 119.882 119.070 -0.258 0.000 2.552 96 H HA 0.573 5.128 4.556 -0.001 0.000 0.311 96 H C -1.031 174.074 175.328 -0.371 0.000 1.071 96 H CA -0.610 55.253 56.048 -0.308 0.000 1.307 96 H CB 0.435 30.088 29.762 -0.181 0.000 1.416 96 H HN 0.257 nan 8.280 nan 0.000 0.464 97 L N 3.974 124.581 121.223 -1.027 0.000 2.342 97 L HA 0.319 4.658 4.340 -0.001 0.000 0.271 97 L C 0.436 176.995 176.870 -0.517 0.000 1.008 97 L CA -0.917 53.454 54.840 -0.783 0.000 0.818 97 L CB 2.269 43.809 42.059 -0.866 0.000 1.296 97 L HN 0.631 nan 8.230 nan 0.000 0.427 98 T N -1.570 112.834 114.554 -0.251 0.000 2.918 98 T HA 0.688 5.037 4.350 -0.001 0.000 0.286 98 T C -0.819 173.930 174.700 0.081 0.000 1.026 98 T CA -0.593 61.473 62.100 -0.056 0.000 1.031 98 T CB 1.623 70.445 68.868 -0.076 0.000 1.046 98 T HN 0.469 nan 8.240 nan 0.000 0.479 99 Y N -0.485 119.774 120.300 -0.067 0.000 2.576 99 Y HA 0.836 5.385 4.550 -0.001 0.000 0.346 99 Y C -0.622 175.202 175.900 -0.126 0.000 1.018 99 Y CA -1.646 56.402 58.100 -0.088 0.000 1.050 99 Y CB 1.801 40.192 38.460 -0.114 0.000 1.280 99 Y HN 0.983 nan 8.280 nan 0.000 0.474 100 R N 3.272 123.745 120.500 -0.045 0.000 2.510 100 R HA 0.545 4.884 4.340 -0.001 0.000 0.287 100 R C -2.097 174.169 176.300 -0.058 0.000 1.084 100 R CA -0.655 55.349 56.100 -0.159 0.000 0.934 100 R CB 1.349 31.577 30.300 -0.120 0.000 1.201 100 R HN 0.977 nan 8.270 nan 0.000 0.431 101 I N 6.014 126.527 120.570 -0.095 0.000 2.256 101 I HA 0.078 4.247 4.170 -0.001 0.000 0.294 101 I C 1.390 177.429 176.117 -0.130 0.000 1.127 101 I CA -0.356 60.861 61.300 -0.138 0.000 1.247 101 I CB 1.447 39.325 38.000 -0.203 0.000 1.460 101 I HN 0.523 nan 8.210 nan 0.000 0.511 102 V N 4.956 124.827 119.914 -0.072 0.000 2.343 102 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 102 V C 0.816 176.919 176.094 0.016 0.000 1.051 102 V CA 1.620 63.917 62.300 -0.005 0.000 1.036 102 V CB -1.137 30.699 31.823 0.022 0.000 0.654 102 V HN 0.984 nan 8.190 nan 0.000 0.451 103 N N -2.121 116.555 118.700 -0.039 0.000 2.902 103 N HA 0.384 5.124 4.740 -0.001 0.000 0.268 103 N C -1.494 173.975 175.510 -0.068 0.000 1.450 103 N CA -0.947 52.139 53.050 0.059 0.000 0.819 103 N CB 1.251 39.820 38.487 0.136 0.000 1.540 103 N HN 0.064 nan 8.380 nan 0.000 0.545 104 Y N -1.552 118.835 120.300 0.144 0.000 2.512 104 Y HA 0.531 5.080 4.550 -0.001 0.000 0.348 104 Y C 0.395 176.135 175.900 -0.267 0.000 0.990 104 Y CA -0.858 57.243 58.100 0.001 0.000 1.033 104 Y CB 2.412 40.863 38.460 -0.015 0.000 1.259 104 Y HN 0.614 nan 8.280 nan 0.000 0.461 105 T N 4.225 118.417 114.554 -0.604 0.000 2.869 105 T HA 0.191 4.541 4.350 -0.001 0.000 0.295 105 T C -1.501 173.068 174.700 -0.219 0.000 0.987 105 T CA -1.880 59.836 62.100 -0.640 0.000 1.109 105 T CB 0.750 68.941 68.868 -1.128 0.000 0.932 105 T HN 0.512 nan 8.240 nan 0.000 0.518 106 P HA 0.033 nan 4.420 nan 0.000 0.229 106 P C 0.456 177.734 177.300 -0.037 0.000 1.160 106 P CA 0.580 63.650 63.100 -0.049 0.000 0.777 106 P CB 0.295 31.982 31.700 -0.021 0.000 0.814 107 D N -0.332 120.047 120.400 -0.035 0.000 2.219 107 D HA -0.003 4.637 4.640 -0.001 0.000 0.205 107 D C 0.840 177.146 176.300 0.010 0.000 0.970 107 D CA 0.923 54.926 54.000 0.004 0.000 0.851 107 D CB -0.045 40.792 40.800 0.062 0.000 0.943 107 D HN 0.220 nan 8.370 nan 0.000 0.488 108 L N 0.090 121.307 121.223 -0.011 0.000 2.415 108 L HA 0.398 4.738 4.340 -0.001 0.000 0.256 108 L C -2.406 174.460 176.870 -0.007 0.000 1.010 108 L CA -2.129 52.715 54.840 0.006 0.000 0.826 108 L CB 2.190 44.270 42.059 0.034 0.000 1.405 108 L HN -0.272 nan 8.230 nan 0.000 0.410 109 P HA 0.176 nan 4.420 nan 0.000 0.272 109 P C -0.370 176.920 177.300 -0.016 0.000 1.223 109 P CA -0.266 62.821 63.100 -0.023 0.000 0.784 109 P CB 0.810 32.499 31.700 -0.018 0.000 0.923 110 K N 0.891 121.240 120.400 -0.085 0.000 2.152 110 K HA -0.168 4.152 4.320 -0.001 0.000 0.206 110 K C 1.647 178.251 176.600 0.006 0.000 1.048 110 K CA 1.902 58.105 56.287 -0.140 0.000 0.933 110 K CB -0.287 31.920 32.500 -0.489 0.000 0.721 110 K HN 0.624 nan 8.250 nan 0.000 0.447 111 D N 0.802 121.199 120.400 -0.005 0.000 2.178 111 D HA -0.157 4.482 4.640 -0.001 0.000 0.202 111 D C 1.702 178.032 176.300 0.050 0.000 0.974 111 D CA 1.306 55.322 54.000 0.028 0.000 0.841 111 D CB 0.010 40.814 40.800 0.006 0.000 0.953 111 D HN 0.167 nan 8.370 nan 0.000 0.478 112 A N 0.851 123.699 122.820 0.047 0.000 2.016 112 A HA 0.066 4.386 4.320 -0.001 0.000 0.217 112 A C 2.578 180.203 177.584 0.069 0.000 1.162 112 A CA 0.694 52.760 52.037 0.048 0.000 0.662 112 A CB -0.434 18.591 19.000 0.041 0.000 0.812 112 A HN 0.187 nan 8.150 nan 0.000 0.450 113 V N 0.570 120.551 119.914 0.112 0.000 2.379 113 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 113 V C 2.086 178.241 176.094 0.102 0.000 1.044 113 V CA 2.177 64.551 62.300 0.123 0.000 1.036 113 V CB -0.717 31.262 31.823 0.260 0.000 0.664 113 V HN 0.462 nan 8.190 nan 0.000 0.453 114 D N 0.230 120.733 120.400 0.170 0.000 2.097 114 D HA -0.113 4.526 4.640 -0.001 0.000 0.195 114 D C 2.451 178.799 176.300 0.080 0.000 0.989 114 D CA 1.708 55.800 54.000 0.152 0.000 0.827 114 D CB -0.310 40.604 40.800 0.190 0.000 0.966 114 D HN 0.368 nan 8.370 nan 0.000 0.456 115 S N 0.588 116.323 115.700 0.058 0.000 2.356 115 S HA -0.120 4.350 4.470 -0.001 0.000 0.223 115 S C 2.140 176.741 174.600 0.002 0.000 1.032 115 S CA 1.117 59.327 58.200 0.018 0.000 1.005 115 S CB -0.317 62.883 63.200 -0.000 0.000 0.867 115 S HN 0.369 nan 8.310 nan 0.000 0.449 116 A N 1.076 123.911 122.820 0.024 0.000 1.940 116 A HA -0.052 4.267 4.320 -0.001 0.000 0.219 116 A C 2.319 179.947 177.584 0.073 0.000 1.176 116 A CA 1.506 53.590 52.037 0.077 0.000 0.631 116 A CB -0.787 18.258 19.000 0.075 0.000 0.814 116 A HN 0.355 nan 8.150 nan 0.000 0.446 117 V N -0.219 119.677 119.914 -0.030 0.000 2.379 117 V HA -0.205 3.915 4.120 -0.001 0.000 0.245 117 V C 2.330 178.327 176.094 -0.163 0.000 1.044 117 V CA 2.080 64.310 62.300 -0.117 0.000 1.036 117 V CB -0.758 30.974 31.823 -0.152 0.000 0.664 117 V HN 0.632 nan 8.190 nan 0.000 0.453 118 E N 0.006 120.144 120.200 -0.103 0.000 2.150 118 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 118 E C 2.230 178.788 176.600 -0.070 0.000 0.985 118 E CA 1.028 57.360 56.400 -0.114 0.000 0.814 118 E CB -0.099 29.597 29.700 -0.007 0.000 0.752 118 E HN 0.542 nan 8.360 nan 0.000 0.466 119 K N 0.295 120.685 120.400 -0.018 0.000 2.155 119 K HA -0.009 4.310 4.320 -0.001 0.000 0.203 119 K C 2.102 178.825 176.600 0.206 0.000 1.052 119 K CA 0.822 57.108 56.287 -0.002 0.000 0.948 119 K CB 0.043 32.399 32.500 -0.241 0.000 0.728 119 K HN 0.030 nan 8.250 nan 0.000 0.448 120 A N 1.061 124.018 122.820 0.229 0.000 1.930 120 A HA -0.106 4.213 4.320 -0.001 0.000 0.217 120 A C 1.914 179.502 177.584 0.007 0.000 1.175 120 A CA 1.042 53.150 52.037 0.118 0.000 0.627 120 A CB -0.242 18.767 19.000 0.015 0.000 0.815 120 A HN 0.063 nan 8.150 nan 0.000 0.443 121 L N -0.043 121.085 121.223 -0.159 0.000 2.072 121 L HA -0.063 4.276 4.340 -0.001 0.000 0.205 121 L C 2.223 179.061 176.870 -0.053 0.000 1.079 121 L CA 1.773 56.409 54.840 -0.340 0.000 0.752 121 L CB -1.256 40.321 42.059 -0.804 0.000 0.906 121 L HN 0.401 nan 8.230 nan 0.000 0.436 122 K N -0.241 120.150 120.400 -0.016 0.000 2.147 122 K HA -0.127 4.192 4.320 -0.001 0.000 0.205 122 K C 1.939 178.574 176.600 0.058 0.000 1.049 122 K CA 1.492 57.811 56.287 0.054 0.000 0.936 122 K CB -0.260 32.262 32.500 0.036 0.000 0.722 122 K HN 0.366 nan 8.250 nan 0.000 0.446 123 V N -2.032 117.882 119.914 -0.000 0.000 2.594 123 V HA -0.185 3.934 4.120 -0.001 0.000 0.253 123 V C 1.474 177.444 176.094 -0.206 0.000 1.069 123 V CA 1.275 63.502 62.300 -0.123 0.000 1.082 123 V CB -0.892 30.817 31.823 -0.191 0.000 0.680 123 V HN 0.342 nan 8.190 nan 0.000 0.469 124 W N 0.456 121.817 121.300 0.102 0.000 2.576 124 W HA 0.227 4.885 4.660 -0.003 0.000 0.275 124 W C 2.566 179.160 176.519 0.125 0.000 1.241 124 W CA 0.479 57.890 57.345 0.110 0.000 1.328 124 W CB -0.036 29.494 29.460 0.116 0.000 1.092 124 W HN 0.161 nan 8.180 nan 0.000 0.586 125 E N 1.090 121.499 120.200 0.347 0.000 2.077 125 E HA -0.223 4.127 4.350 -0.001 0.000 0.193 125 E C 1.629 178.323 176.600 0.155 0.000 0.989 125 E CA 1.461 58.010 56.400 0.248 0.000 0.800 125 E CB -0.318 29.525 29.700 0.240 0.000 0.746 125 E HN 0.437 nan 8.360 nan 0.000 0.452 126 E N 0.325 120.600 120.200 0.125 0.000 2.267 126 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 126 E C 1.765 178.413 176.600 0.080 0.000 0.998 126 E CA 1.387 57.836 56.400 0.082 0.000 0.830 126 E CB 0.082 29.814 29.700 0.053 0.000 0.751 126 E HN 0.241 nan 8.360 nan 0.000 0.491 127 V N -2.255 117.725 119.914 0.111 0.000 3.276 127 V HA 0.234 4.354 4.120 -0.001 0.000 0.319 127 V C 0.197 176.370 176.094 0.132 0.000 1.427 127 V CA 0.123 62.487 62.300 0.108 0.000 1.102 127 V CB 0.065 31.950 31.823 0.104 0.000 1.020 127 V HN 0.113 nan 8.190 nan 0.000 0.456 128 T N -3.364 111.271 114.554 0.135 0.000 2.821 128 T HA 0.551 4.900 4.350 -0.001 0.000 0.306 128 T C -2.907 171.835 174.700 0.070 0.000 1.313 128 T CA -0.987 61.188 62.100 0.124 0.000 1.012 128 T CB 1.900 70.863 68.868 0.159 0.000 1.298 128 T HN -0.014 nan 8.240 nan 0.000 0.502 129 P HA 0.245 nan 4.420 nan 0.000 0.256 129 P C -0.073 177.191 177.300 -0.060 0.000 1.335 129 P CA -0.237 62.870 63.100 0.011 0.000 0.808 129 P CB -0.181 31.535 31.700 0.027 0.000 1.305 130 L N 0.878 122.030 121.223 -0.119 0.000 2.367 130 L HA 0.254 4.594 4.340 -0.001 0.000 0.275 130 L C 1.067 177.764 176.870 -0.287 0.000 1.129 130 L CA 0.059 54.713 54.840 -0.309 0.000 0.839 130 L CB 0.578 42.383 42.059 -0.424 0.000 1.133 130 L HN 0.011 nan 8.230 nan 0.000 0.453 131 T N -0.716 113.599 114.554 -0.398 0.000 2.908 131 T HA 0.733 5.082 4.350 -0.001 0.000 0.290 131 T C -0.628 173.730 174.700 -0.569 0.000 1.034 131 T CA -0.683 61.289 62.100 -0.213 0.000 1.010 131 T CB 1.709 70.608 68.868 0.052 0.000 1.068 131 T HN 0.153 nan 8.240 nan 0.000 0.481 132 F N 0.234 120.140 119.950 -0.072 0.000 2.593 132 F HA 0.784 5.310 4.527 -0.002 0.000 0.320 132 F C 0.492 176.340 175.800 0.080 0.000 1.060 132 F CA -0.814 57.105 58.000 -0.134 0.000 0.940 132 F CB 2.581 41.567 39.000 -0.023 0.000 1.268 132 F HN 0.787 nan 8.300 nan 0.000 0.475 133 S N 0.998 116.861 115.700 0.272 0.000 2.546 133 S HA 0.596 5.065 4.470 -0.001 0.000 0.274 133 S C -1.345 173.167 174.600 -0.146 0.000 1.121 133 S CA -0.779 57.536 58.200 0.192 0.000 0.887 133 S CB 1.591 64.959 63.200 0.280 0.000 1.094 133 S HN 0.729 nan 8.310 nan 0.000 0.474 134 R N 3.172 123.440 120.500 -0.386 0.000 2.428 134 R HA 0.699 5.038 4.340 -0.001 0.000 0.294 134 R C -1.101 174.859 176.300 -0.567 0.000 1.000 134 R CA -0.527 55.031 56.100 -0.904 0.000 0.960 134 R CB 0.629 30.393 30.300 -0.893 0.000 1.076 134 R HN 0.681 nan 8.270 nan 0.000 0.475 135 L N 3.734 124.588 121.223 -0.615 0.000 2.319 135 L HA 0.407 4.747 4.340 -0.001 0.000 0.267 135 L C -0.636 175.931 176.870 -0.506 0.000 1.011 135 L CA -0.735 53.892 54.840 -0.356 0.000 0.818 135 L CB 1.866 43.816 42.059 -0.182 0.000 1.316 135 L HN 0.814 nan 8.230 nan 0.000 0.432 136 Y N -0.518 119.753 120.300 -0.050 0.000 2.626 136 Y HA 0.206 4.756 4.550 -0.001 0.000 0.248 136 Y C -0.036 175.862 175.900 -0.002 0.000 1.147 136 Y CA -0.547 57.542 58.100 -0.018 0.000 1.219 136 Y CB 0.789 39.245 38.460 -0.006 0.000 1.279 136 Y HN 0.572 nan 8.280 nan 0.000 0.541 137 E N -1.702 118.555 120.200 0.095 0.000 2.401 137 E HA 0.596 4.945 4.350 -0.001 0.000 0.280 137 E C -0.041 176.578 176.600 0.031 0.000 1.039 137 E CA -0.907 55.532 56.400 0.065 0.000 0.814 137 E CB 1.449 31.192 29.700 0.071 0.000 1.275 137 E HN 0.113 nan 8.360 nan 0.000 0.448 138 G N 0.808 109.623 108.800 0.026 0.000 2.782 138 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.228 138 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.228 138 G C -1.016 173.889 174.900 0.010 0.000 1.372 138 G CA -0.431 44.679 45.100 0.016 0.000 0.862 138 G HN 0.539 nan 8.290 nan 0.000 0.547 139 E N 0.342 120.548 120.200 0.010 0.000 2.167 139 E HA 0.600 4.949 4.350 -0.001 0.000 0.284 139 E C 0.735 177.336 176.600 0.003 0.000 1.016 139 E CA 0.341 56.748 56.400 0.012 0.000 0.817 139 E CB 1.351 31.063 29.700 0.019 0.000 1.080 139 E HN 1.061 nan 8.360 nan 0.000 0.397 140 A N 3.042 125.860 122.820 -0.004 0.000 2.269 140 A HA 0.280 4.599 4.320 -0.001 0.000 0.319 140 A C 0.770 178.352 177.584 -0.003 0.000 1.110 140 A CA -0.551 51.472 52.037 -0.022 0.000 0.847 140 A CB 0.611 19.584 19.000 -0.044 0.000 1.161 140 A HN 0.469 nan 8.150 nan 0.000 0.497 141 D N 0.113 120.479 120.400 -0.056 0.000 2.097 141 D HA -0.082 4.557 4.640 -0.001 0.000 0.195 141 D C 0.315 176.645 176.300 0.049 0.000 0.989 141 D CA 1.732 55.681 54.000 -0.085 0.000 0.827 141 D CB -0.060 40.434 40.800 -0.509 0.000 0.966 141 D HN 0.503 nan 8.370 nan 0.000 0.456 142 I N 2.003 122.593 120.570 0.034 0.000 2.347 142 I HA 0.108 4.277 4.170 -0.001 0.000 0.283 142 I C -0.093 176.086 176.117 0.103 0.000 1.058 142 I CA -0.353 61.010 61.300 0.105 0.000 1.202 142 I CB 0.854 38.912 38.000 0.097 0.000 1.386 142 I HN -0.264 nan 8.210 nan 0.000 0.475 143 M N 6.889 126.550 119.600 0.101 0.000 2.120 143 M HA 0.442 4.921 4.480 -0.001 0.000 0.354 143 M C -0.344 176.033 176.300 0.129 0.000 1.287 143 M CA -0.095 55.261 55.300 0.094 0.000 1.103 143 M CB 1.135 33.792 32.600 0.095 0.000 1.623 143 M HN 0.394 nan 8.290 nan 0.000 0.471 144 I N 3.061 123.684 120.570 0.088 0.000 2.362 144 I HA 0.386 4.555 4.170 -0.001 0.000 0.289 144 I C 0.100 176.205 176.117 -0.021 0.000 0.994 144 I CA -0.243 61.102 61.300 0.074 0.000 1.158 144 I CB 1.585 39.586 38.000 0.001 0.000 1.315 144 I HN 0.759 nan 8.210 nan 0.000 0.451 145 S N 5.068 120.779 115.700 0.019 0.000 2.638 145 S HA 0.691 5.160 4.470 -0.001 0.000 0.274 145 S C -1.070 173.420 174.600 -0.184 0.000 1.157 145 S CA -0.808 57.346 58.200 -0.077 0.000 0.826 145 S CB 1.730 64.937 63.200 0.012 0.000 1.139 145 S HN 0.253 nan 8.310 nan 0.000 0.474 146 F N 0.767 120.733 119.950 0.027 0.000 2.443 146 F HA 0.850 5.376 4.527 -0.001 0.000 0.335 146 F C 0.672 176.499 175.800 0.045 0.000 1.104 146 F CA -0.012 58.020 58.000 0.053 0.000 1.013 146 F CB 2.009 41.006 39.000 -0.005 0.000 1.136 146 F HN 1.065 nan 8.300 nan 0.000 0.470 147 A N 1.892 124.855 122.820 0.238 0.000 2.593 147 A HA 0.927 5.246 4.320 -0.001 0.000 0.290 147 A C -1.817 175.910 177.584 0.239 0.000 1.126 147 A CA -0.756 51.352 52.037 0.117 0.000 0.695 147 A CB 1.708 20.509 19.000 -0.331 0.000 1.290 147 A HN 0.488 nan 8.150 nan 0.000 0.414 148 V N 2.061 122.112 119.914 0.228 0.000 2.841 148 V HA 0.566 4.685 4.120 -0.001 0.000 0.310 148 V C 0.482 176.759 176.094 0.305 0.000 1.090 148 V CA -0.882 61.575 62.300 0.262 0.000 0.930 148 V CB 1.669 33.594 31.823 0.170 0.000 1.014 148 V HN 1.092 nan 8.190 nan 0.000 0.425 149 R N 1.721 122.422 120.500 0.336 0.000 3.682 149 R HA -0.212 4.127 4.340 -0.001 0.000 0.519 149 R C 0.298 176.791 176.300 0.322 0.000 0.241 149 R CA 1.355 57.626 56.100 0.286 0.000 1.619 149 R CB -0.919 29.489 30.300 0.181 0.000 0.923 149 R HN 0.828 nan 8.270 nan 0.000 0.598 150 E N 3.688 124.008 120.200 0.200 0.000 2.257 150 E HA 0.114 4.464 4.350 -0.001 0.000 0.278 150 E C 0.618 177.316 176.600 0.165 0.000 1.049 150 E CA 0.177 56.648 56.400 0.119 0.000 0.876 150 E CB 0.528 30.251 29.700 0.038 0.000 1.035 150 E HN 0.482 nan 8.360 nan 0.000 0.419 151 H N 0.319 119.389 119.070 -0.001 0.000 4.003 151 H HA 0.361 4.916 4.556 -0.001 0.000 0.368 151 H C 1.061 176.362 175.328 -0.045 0.000 1.587 151 H CA -0.479 55.557 56.048 -0.021 0.000 1.281 151 H CB -0.255 29.481 29.762 -0.044 0.000 1.104 151 H HN 0.437 nan 8.280 nan 0.000 0.776 152 G N -0.094 108.692 108.800 -0.023 0.000 2.807 152 G HA2 0.035 3.995 3.960 -0.001 0.000 0.207 152 G HA3 0.035 3.995 3.960 -0.001 0.000 0.207 152 G C -0.450 174.350 174.900 -0.168 0.000 1.151 152 G CA 0.804 45.853 45.100 -0.085 0.000 0.800 152 G HN 0.771 nan 8.290 nan 0.000 0.523 153 D N -2.379 117.845 120.400 -0.293 0.000 2.732 153 D HA 0.396 5.036 4.640 -0.001 0.000 0.292 153 D C 0.178 176.326 176.300 -0.253 0.000 1.135 153 D CA -1.177 52.693 54.000 -0.217 0.000 1.071 153 D CB 0.057 40.921 40.800 0.107 0.000 1.457 153 D HN -0.140 nan 8.370 nan 0.000 0.547 154 F N -1.429 118.503 119.950 -0.030 0.000 2.802 154 F HA 0.192 4.718 4.527 -0.001 0.000 0.300 154 F C -0.037 175.476 175.800 -0.478 0.000 1.168 154 F CA 0.153 58.003 58.000 -0.251 0.000 1.433 154 F CB -0.193 38.587 39.000 -0.366 0.000 1.115 154 F HN 0.180 nan 8.300 nan 0.000 0.582 155 Y N 1.328 121.645 120.300 0.029 0.000 2.805 155 Y HA 0.330 4.879 4.550 -0.001 0.000 0.339 155 Y C -2.283 173.615 175.900 -0.002 0.000 1.012 155 Y CA -3.862 54.243 58.100 0.009 0.000 1.262 155 Y CB -0.113 38.295 38.460 -0.086 0.000 1.100 155 Y HN -0.167 nan 8.280 nan 0.000 0.559 156 P HA 0.059 nan 4.420 nan 0.000 0.272 156 P C -0.414 177.021 177.300 0.224 0.000 1.223 156 P CA -0.036 63.135 63.100 0.118 0.000 0.784 156 P CB 1.100 32.862 31.700 0.104 0.000 0.923 157 F N 1.418 121.568 119.950 0.333 0.000 2.406 157 F HA 0.117 4.643 4.527 -0.002 0.000 0.327 157 F C 1.460 177.351 175.800 0.152 0.000 1.153 157 F CA -0.027 58.101 58.000 0.213 0.000 1.218 157 F CB 0.082 39.160 39.000 0.131 0.000 1.215 157 F HN 0.302 nan 8.300 nan 0.000 0.570 158 D N -0.169 120.443 120.400 0.353 0.000 2.895 158 D HA 0.402 5.042 4.640 -0.001 0.000 0.258 158 D C 0.697 177.071 176.300 0.123 0.000 1.311 158 D CA 0.008 54.127 54.000 0.199 0.000 0.843 158 D CB -0.137 40.765 40.800 0.170 0.000 1.055 158 D HN 0.765 nan 8.370 nan 0.000 0.486 159 G N 0.870 109.740 108.800 0.116 0.000 2.698 159 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.233 159 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.233 159 G C -2.571 172.334 174.900 0.007 0.000 1.352 159 G CA -0.883 44.252 45.100 0.059 0.000 0.879 159 G HN 0.341 nan 8.290 nan 0.000 0.567 160 P HA 0.428 nan 4.420 nan 0.000 0.266 160 P C 0.974 178.238 177.300 -0.060 0.000 1.195 160 P CA 1.965 65.030 63.100 -0.058 0.000 0.768 160 P CB 0.554 32.226 31.700 -0.047 0.000 0.838 161 G N 2.641 111.378 108.800 -0.104 0.000 2.697 161 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.240 161 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.240 161 G C 0.260 175.123 174.900 -0.063 0.000 1.346 161 G CA 0.057 45.102 45.100 -0.092 0.000 0.887 161 G HN 0.643 nan 8.290 nan 0.000 0.569 162 N N -2.372 116.303 118.700 -0.041 0.000 1.424 162 N HA -0.266 4.473 4.740 -0.001 0.000 0.147 162 N C 0.880 176.390 175.510 0.001 0.000 0.709 162 N CA 1.780 54.826 53.050 -0.007 0.000 1.052 162 N CB -1.396 37.105 38.487 0.025 0.000 1.281 162 N HN 1.528 nan 8.380 nan 0.000 0.478 163 V N 3.057 123.006 119.914 0.058 0.000 2.450 163 V HA 0.003 4.122 4.120 -0.001 0.000 0.281 163 V C 1.742 177.828 176.094 -0.014 0.000 1.019 163 V CA 0.411 62.772 62.300 0.102 0.000 1.062 163 V CB 0.079 32.058 31.823 0.259 0.000 0.979 163 V HN 0.306 nan 8.190 nan 0.000 0.477 164 L N 4.271 125.478 121.223 -0.026 0.000 2.202 164 L HA 0.477 4.816 4.340 -0.001 0.000 0.205 164 L C 0.938 177.804 176.870 -0.005 0.000 1.083 164 L CA 1.044 55.846 54.840 -0.064 0.000 0.790 164 L CB -0.116 41.922 42.059 -0.035 0.000 0.942 164 L HN 0.772 nan 8.230 nan 0.000 0.452 165 A N -1.005 121.826 122.820 0.018 0.000 2.544 165 A HA 0.570 4.890 4.320 -0.001 0.000 0.291 165 A C -1.566 176.117 177.584 0.165 0.000 1.055 165 A CA -0.606 51.389 52.037 -0.070 0.000 0.651 165 A CB 0.898 19.692 19.000 -0.344 0.000 1.296 165 A HN 0.340 nan 8.150 nan 0.000 0.431 166 H N -0.934 118.244 119.070 0.179 0.000 2.996 166 H HA 0.853 5.409 4.556 -0.001 0.000 0.368 166 H C -0.795 174.474 175.328 -0.098 0.000 1.185 166 H CA -0.557 55.530 56.048 0.066 0.000 1.160 166 H CB 1.816 31.605 29.762 0.045 0.000 1.820 166 H HN 1.480 nan 8.280 nan 0.000 0.547 167 A N 2.413 125.264 122.820 0.052 0.000 2.435 167 A HA 0.553 4.873 4.320 -0.001 0.000 0.304 167 A C -1.895 175.582 177.584 -0.178 0.000 1.064 167 A CA -0.764 51.273 52.037 -0.001 0.000 0.727 167 A CB 1.452 20.512 19.000 0.100 0.000 1.284 167 A HN 0.548 nan 8.150 nan 0.000 0.415 168 Y N 0.712 120.909 120.300 -0.172 0.000 2.335 168 Y HA 0.559 5.109 4.550 -0.001 0.000 0.323 168 Y C 1.071 176.807 175.900 -0.273 0.000 1.224 168 Y CA 0.241 58.176 58.100 -0.274 0.000 1.241 168 Y CB 1.270 39.572 38.460 -0.264 0.000 1.235 168 Y HN 0.890 nan 8.280 nan 0.000 0.492 169 A N 3.275 125.864 122.820 -0.384 0.000 2.386 169 A HA 0.389 4.708 4.320 -0.001 0.000 0.246 169 A C -2.490 174.861 177.584 -0.388 0.000 1.089 169 A CA -1.502 50.228 52.037 -0.511 0.000 0.790 169 A CB -0.548 17.816 19.000 -1.061 0.000 1.042 169 A HN 0.528 nan 8.150 nan 0.000 0.497 170 P HA 0.353 nan 4.420 nan 0.000 0.264 170 P C 0.438 177.217 177.300 -0.868 0.000 1.179 170 P CA 1.649 64.083 63.100 -1.109 0.000 0.763 170 P CB 0.507 31.406 31.700 -1.336 0.000 0.806 171 G N 2.365 110.568 108.800 -0.996 0.000 2.356 171 G HA2 0.210 4.169 3.960 -0.001 0.000 0.300 171 G HA3 0.210 4.169 3.960 -0.001 0.000 0.300 171 G C -3.325 171.478 174.900 -0.161 0.000 1.331 171 G CA -0.852 43.983 45.100 -0.441 0.000 0.905 171 G HN 0.334 nan 8.290 nan 0.000 0.587 172 P HA 0.501 nan 4.420 nan 0.000 0.275 172 P C 1.197 178.494 177.300 -0.005 0.000 1.266 172 P CA 1.449 64.570 63.100 0.035 0.000 0.793 172 P CB 0.784 32.494 31.700 0.017 0.000 1.074 173 G N 0.545 109.351 108.800 0.010 0.000 2.583 173 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.292 173 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.292 173 G C 0.936 175.792 174.900 -0.073 0.000 1.203 173 G CA 0.292 45.373 45.100 -0.032 0.000 0.987 173 G HN 0.561 nan 8.290 nan 0.000 0.554 174 I N 2.119 122.585 120.570 -0.173 0.000 2.700 174 I HA -0.017 4.152 4.170 -0.001 0.000 0.261 174 I C 1.011 176.853 176.117 -0.459 0.000 1.219 174 I CA 0.670 61.759 61.300 -0.353 0.000 1.463 174 I CB -0.467 37.214 38.000 -0.532 0.000 1.092 174 I HN 0.445 nan 8.210 nan 0.000 0.452 175 N N 0.613 119.157 118.700 -0.259 0.000 2.513 175 N HA 0.298 5.038 4.740 -0.001 0.000 0.268 175 N C 0.877 176.401 175.510 0.024 0.000 1.180 175 N CA 1.076 54.035 53.050 -0.152 0.000 0.948 175 N CB 0.850 39.226 38.487 -0.184 0.000 1.083 175 N HN 0.295 nan 8.380 nan 0.000 0.455 176 G N 0.824 109.682 108.800 0.097 0.000 2.253 176 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.251 176 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.251 176 G C -0.423 174.611 174.900 0.222 0.000 0.998 176 G CA -0.067 45.222 45.100 0.314 0.000 0.621 176 G HN 0.597 nan 8.290 nan 0.000 0.524 177 D N 1.256 121.725 120.400 0.115 0.000 2.382 177 D HA 0.593 5.232 4.640 -0.001 0.000 0.245 177 D C 0.490 176.823 176.300 0.055 0.000 1.120 177 D CA 1.025 55.067 54.000 0.071 0.000 0.890 177 D CB 1.387 42.173 40.800 -0.022 0.000 1.201 177 D HN 0.801 nan 8.370 nan 0.000 0.433 178 A N 2.945 125.813 122.820 0.079 0.000 2.304 178 A HA 0.458 4.777 4.320 -0.001 0.000 0.314 178 A C -0.817 176.846 177.584 0.132 0.000 1.187 178 A CA -0.619 51.433 52.037 0.025 0.000 0.810 178 A CB 0.466 19.506 19.000 0.066 0.000 1.183 178 A HN 0.673 nan 8.150 nan 0.000 0.487 179 H N 0.812 119.876 119.070 -0.010 0.000 2.469 179 H HA 0.572 5.127 4.556 -0.001 0.000 0.342 179 H C -1.529 173.654 175.328 -0.240 0.000 1.115 179 H CA -0.478 55.585 56.048 0.024 0.000 1.204 179 H CB 1.771 31.633 29.762 0.166 0.000 1.492 179 H HN 0.585 nan 8.280 nan 0.000 0.499 180 F N 0.939 120.875 119.950 -0.023 0.000 2.507 180 F HA 0.096 4.623 4.527 -0.001 0.000 0.325 180 F C 0.221 175.962 175.800 -0.099 0.000 1.116 180 F CA -0.996 56.879 58.000 -0.209 0.000 0.930 180 F CB 1.398 39.913 39.000 -0.809 0.000 1.146 180 F HN 0.506 nan 8.300 nan 0.000 0.447 181 D N 2.592 122.868 120.400 -0.206 0.000 2.346 181 D HA -0.019 4.620 4.640 -0.001 0.000 0.260 181 D C 0.648 177.147 176.300 0.332 0.000 1.252 181 D CA 0.471 54.232 54.000 -0.398 0.000 0.895 181 D CB 0.590 40.898 40.800 -0.820 0.000 1.097 181 D HN 0.471 nan 8.370 nan 0.000 0.489 182 D N 2.176 122.778 120.400 0.337 0.000 2.363 182 D HA -0.083 4.556 4.640 -0.001 0.000 0.226 182 D C 0.412 176.785 176.300 0.122 0.000 1.020 182 D CA 0.247 54.475 54.000 0.381 0.000 0.892 182 D CB 0.357 41.333 40.800 0.292 0.000 0.900 182 D HN 0.414 nan 8.370 nan 0.000 0.531 183 D N 0.539 120.957 120.400 0.031 0.000 2.336 183 D HA -0.015 4.624 4.640 -0.001 0.000 0.229 183 D C 0.237 176.454 176.300 -0.138 0.000 1.061 183 D CA 0.460 54.441 54.000 -0.032 0.000 0.875 183 D CB 0.408 41.203 40.800 -0.008 0.000 0.904 183 D HN 0.228 nan 8.370 nan 0.000 0.525 184 E N 0.145 120.185 120.200 -0.268 0.000 2.222 184 E HA 0.233 4.583 4.350 -0.001 0.000 0.267 184 E C -0.215 176.041 176.600 -0.573 0.000 0.963 184 E CA -0.723 55.356 56.400 -0.535 0.000 0.837 184 E CB 1.177 30.263 29.700 -1.023 0.000 1.183 184 E HN -0.143 nan 8.360 nan 0.000 0.403 185 Q N 1.474 120.986 119.800 -0.479 0.000 2.503 185 Q HA 0.175 4.514 4.340 -0.001 0.000 0.227 185 Q C -1.530 174.300 176.000 -0.283 0.000 1.109 185 Q CA -0.263 55.371 55.803 -0.281 0.000 0.922 185 Q CB 0.003 28.653 28.738 -0.147 0.000 1.249 185 Q HN 0.337 nan 8.270 nan 0.000 0.530 186 W N 3.303 124.607 121.300 0.007 0.000 2.368 186 W HA 0.309 4.968 4.660 -0.002 0.000 0.316 186 W C 0.544 177.073 176.519 0.017 0.000 1.375 186 W CA -0.311 57.052 57.345 0.030 0.000 1.261 186 W CB 0.681 30.171 29.460 0.050 0.000 1.298 186 W HN 0.520 nan 8.180 nan 0.000 0.539 187 T N -0.785 113.918 114.554 0.249 0.000 2.916 187 T HA 0.423 4.773 4.350 -0.001 0.000 0.292 187 T C 0.384 175.181 174.700 0.161 0.000 1.064 187 T CA -1.242 60.949 62.100 0.153 0.000 1.011 187 T CB 1.934 70.858 68.868 0.092 0.000 1.152 187 T HN 0.523 nan 8.240 nan 0.000 0.510 188 K N -0.374 120.091 120.400 0.108 0.000 2.374 188 K HA 0.281 4.600 4.320 -0.001 0.000 0.196 188 K C -0.150 176.497 176.600 0.079 0.000 1.023 188 K CA -0.209 56.135 56.287 0.095 0.000 1.103 188 K CB -0.037 32.497 32.500 0.058 0.000 0.848 188 K HN 0.673 nan 8.250 nan 0.000 0.528 189 D N -0.300 120.147 120.400 0.078 0.000 2.758 189 D HA -0.000 4.639 4.640 -0.001 0.000 0.262 189 D C 0.381 176.725 176.300 0.074 0.000 1.113 189 D CA -0.557 53.480 54.000 0.062 0.000 1.114 189 D CB 0.280 41.102 40.800 0.038 0.000 1.363 189 D HN -0.027 nan 8.370 nan 0.000 0.617 190 T N -3.698 110.886 114.554 0.050 0.000 3.272 190 T HA 0.099 4.448 4.350 -0.001 0.000 0.250 190 T C 1.156 175.868 174.700 0.019 0.000 1.082 190 T CA 0.626 62.748 62.100 0.036 0.000 0.968 190 T CB -1.142 67.731 68.868 0.009 0.000 1.015 190 T HN 0.530 nan 8.240 nan 0.000 0.563 191 T N -2.791 111.778 114.554 0.025 0.000 3.081 191 T HA 0.506 4.855 4.350 -0.001 0.000 0.250 191 T C 1.158 175.861 174.700 0.005 0.000 1.100 191 T CA 0.237 62.343 62.100 0.010 0.000 1.038 191 T CB 0.209 69.082 68.868 0.008 0.000 0.962 191 T HN 0.489 nan 8.240 nan 0.000 0.516 192 G N 0.768 109.579 108.800 0.018 0.000 3.310 192 G HA2 0.489 4.449 3.960 -0.001 0.000 0.174 192 G HA3 0.489 4.449 3.960 -0.001 0.000 0.174 192 G C -1.043 173.868 174.900 0.019 0.000 1.097 192 G CA -0.498 44.593 45.100 -0.015 0.000 0.795 192 G HN 0.207 nan 8.290 nan 0.000 0.670 193 T N 1.634 116.135 114.554 -0.088 0.000 2.727 193 T HA 0.305 4.654 4.350 -0.001 0.000 0.298 193 T C 0.053 174.845 174.700 0.154 0.000 0.942 193 T CA -0.169 61.869 62.100 -0.104 0.000 0.997 193 T CB 0.603 69.106 68.868 -0.608 0.000 0.917 193 T HN 0.413 nan 8.240 nan 0.000 0.487 194 N N 2.970 121.829 118.700 0.266 0.000 2.427 194 N HA 0.037 4.776 4.740 -0.001 0.000 0.269 194 N C 1.121 176.868 175.510 0.396 0.000 1.235 194 N CA -0.342 52.889 53.050 0.301 0.000 0.934 194 N CB 0.376 39.011 38.487 0.247 0.000 1.121 194 N HN 0.433 nan 8.380 nan 0.000 0.480 195 L N 5.614 127.100 121.223 0.437 0.000 2.042 195 L HA -0.065 4.274 4.340 -0.001 0.000 0.210 195 L C 1.635 178.598 176.870 0.155 0.000 1.076 195 L CA 1.725 56.737 54.840 0.286 0.000 0.749 195 L CB -1.004 41.123 42.059 0.115 0.000 0.893 195 L HN 0.737 nan 8.230 nan 0.000 0.432 196 F N -0.559 119.416 119.950 0.042 0.000 2.069 196 F HA -0.242 4.284 4.527 -0.001 0.000 0.298 196 F C 2.244 178.038 175.800 -0.010 0.000 1.113 196 F CA 1.866 59.846 58.000 -0.033 0.000 1.214 196 F CB -0.660 38.286 39.000 -0.089 0.000 0.978 196 F HN 0.063 nan 8.300 nan 0.000 0.474 197 L N -0.149 120.872 121.223 -0.337 0.000 2.012 197 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 197 L C 2.322 179.229 176.870 0.062 0.000 1.073 197 L CA 1.728 56.375 54.840 -0.321 0.000 0.748 197 L CB -0.530 41.563 42.059 0.056 0.000 0.891 197 L HN 0.120 nan 8.230 nan 0.000 0.431 198 V N -0.391 119.682 119.914 0.265 0.000 2.548 198 V HA -0.183 3.936 4.120 -0.001 0.000 0.249 198 V C 2.662 178.946 176.094 0.316 0.000 1.055 198 V CA 1.405 63.958 62.300 0.421 0.000 1.065 198 V CB -0.702 31.456 31.823 0.558 0.000 0.681 198 V HN 0.506 nan 8.190 nan 0.000 0.462 199 A N 0.130 123.090 122.820 0.234 0.000 1.930 199 A HA -0.001 4.319 4.320 -0.001 0.000 0.217 199 A C 2.406 180.047 177.584 0.095 0.000 1.175 199 A CA 1.724 53.903 52.037 0.236 0.000 0.627 199 A CB -0.592 18.431 19.000 0.038 0.000 0.815 199 A HN 0.529 nan 8.150 nan 0.000 0.443 200 A N -0.911 121.855 122.820 -0.089 0.000 1.930 200 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 200 A C 1.989 179.696 177.584 0.205 0.000 1.175 200 A CA 1.986 54.004 52.037 -0.032 0.000 0.627 200 A CB -0.800 17.928 19.000 -0.453 0.000 0.815 200 A HN 0.775 nan 8.150 nan 0.000 0.443 201 H N -0.261 118.752 119.070 -0.095 0.000 2.299 201 H HA -0.071 4.484 4.556 -0.002 0.000 0.302 201 H C 1.984 177.153 175.328 -0.266 0.000 1.078 201 H CA 1.762 57.645 56.048 -0.275 0.000 1.323 201 H CB 0.084 29.370 29.762 -0.793 0.000 1.381 201 H HN 0.353 nan 8.280 nan 0.000 0.498 202 E N 0.515 120.722 120.200 0.012 0.000 2.118 202 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 202 E C 2.444 179.032 176.600 -0.020 0.000 0.992 202 E CA 1.219 57.621 56.400 0.004 0.000 0.804 202 E CB -0.198 29.491 29.700 -0.018 0.000 0.741 202 E HN 0.643 nan 8.360 nan 0.000 0.458 203 I N 0.691 121.273 120.570 0.021 0.000 2.546 203 I HA -0.097 4.073 4.170 -0.001 0.000 0.255 203 I C 2.407 178.364 176.117 -0.267 0.000 1.163 203 I CA 0.720 62.005 61.300 -0.025 0.000 1.457 203 I CB -0.542 37.474 38.000 0.028 0.000 1.092 203 I HN 0.082 nan 8.210 nan 0.000 0.434 204 G N 0.960 109.547 108.800 -0.354 0.000 2.529 204 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 204 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 204 G C 1.496 176.176 174.900 -0.367 0.000 1.177 204 G CA 1.060 45.762 45.100 -0.664 0.000 0.773 204 G HN 0.346 nan 8.290 nan 0.000 0.573 205 H N 0.765 119.733 119.070 -0.170 0.000 2.321 205 H HA -0.007 4.548 4.556 -0.002 0.000 0.300 205 H C 3.072 178.466 175.328 0.108 0.000 1.087 205 H CA 1.392 57.463 56.048 0.037 0.000 1.319 205 H CB -0.671 29.119 29.762 0.048 0.000 1.379 205 H HN 0.308 nan 8.280 nan 0.000 0.501 206 S N 0.526 116.327 115.700 0.169 0.000 2.419 206 S HA -0.078 4.391 4.470 -0.001 0.000 0.235 206 S C 2.218 177.014 174.600 0.326 0.000 1.019 206 S CA 0.795 59.122 58.200 0.212 0.000 0.982 206 S CB -0.140 63.182 63.200 0.204 0.000 0.789 206 S HN 0.294 nan 8.310 nan 0.000 0.490 207 L N -0.312 121.027 121.223 0.194 0.000 2.554 207 L HA 0.310 4.649 4.340 -0.001 0.000 0.225 207 L C 1.636 178.657 176.870 0.252 0.000 1.104 207 L CA 0.474 55.496 54.840 0.303 0.000 0.866 207 L CB 0.032 42.123 42.059 0.053 0.000 1.047 207 L HN 0.490 nan 8.230 nan 0.000 0.468 208 G N 0.058 108.958 108.800 0.167 0.000 2.234 208 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.153 208 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.153 208 G C -0.122 174.860 174.900 0.137 0.000 1.013 208 G CA -0.704 44.520 45.100 0.205 0.000 0.712 208 G HN 0.062 nan 8.290 nan 0.000 0.491 209 L N 1.345 122.569 121.223 0.002 0.000 2.275 209 L HA 0.716 5.055 4.340 -0.001 0.000 0.288 209 L C 0.601 177.287 176.870 -0.308 0.000 1.046 209 L CA -1.087 53.661 54.840 -0.152 0.000 0.805 209 L CB 0.981 42.914 42.059 -0.209 0.000 1.193 209 L HN 0.137 nan 8.230 nan 0.000 0.426 210 F N 2.333 121.852 119.950 -0.717 0.000 2.362 210 F HA 0.378 4.904 4.527 -0.002 0.000 0.340 210 F C 0.506 176.084 175.800 -0.370 0.000 1.088 210 F CA -0.888 56.543 58.000 -0.948 0.000 1.096 210 F CB 0.548 38.910 39.000 -1.063 0.000 1.486 210 F HN 0.347 nan 8.300 nan 0.000 0.500 211 H N 0.283 118.613 119.070 -1.234 0.000 2.764 211 H HA 0.307 4.862 4.556 -0.002 0.000 0.341 211 H C -0.165 174.938 175.328 -0.375 0.000 1.072 211 H CA 0.185 55.823 56.048 -0.684 0.000 1.444 211 H CB 0.822 30.141 29.762 -0.738 0.000 1.458 211 H HN 0.462 nan 8.280 nan 0.000 0.572 212 S N 1.532 117.267 115.700 0.058 0.000 2.616 212 S HA 0.457 4.926 4.470 -0.001 0.000 0.277 212 S C 1.006 175.740 174.600 0.223 0.000 1.234 212 S CA -0.249 58.031 58.200 0.133 0.000 1.028 212 S CB 1.075 64.394 63.200 0.199 0.000 0.988 212 S HN 0.763 nan 8.310 nan 0.000 0.522 213 A N 3.114 126.038 122.820 0.173 0.000 2.195 213 A HA 0.234 4.553 4.320 -0.001 0.000 0.210 213 A C 0.946 178.614 177.584 0.140 0.000 1.165 213 A CA -0.068 52.093 52.037 0.207 0.000 0.806 213 A CB -0.443 18.613 19.000 0.095 0.000 0.847 213 A HN 0.771 nan 8.150 nan 0.000 0.482 214 N N 0.931 119.679 118.700 0.079 0.000 2.452 214 N HA 0.035 4.775 4.740 -0.001 0.000 0.266 214 N C 0.664 175.994 175.510 -0.300 0.000 1.175 214 N CA 0.628 53.644 53.050 -0.058 0.000 0.945 214 N CB 0.952 39.446 38.487 0.011 0.000 1.063 214 N HN 0.182 nan 8.380 nan 0.000 0.472 215 T N 2.621 116.869 114.554 -0.511 0.000 2.915 215 T HA -0.188 4.161 4.350 -0.001 0.000 0.269 215 T C 1.132 175.598 174.700 -0.389 0.000 1.071 215 T CA 1.365 62.964 62.100 -0.835 0.000 1.132 215 T CB 0.013 68.559 68.868 -0.537 0.000 0.878 215 T HN 0.767 nan 8.240 nan 0.000 0.479 216 E N 0.802 120.896 120.200 -0.177 0.000 2.465 216 E HA 0.505 4.854 4.350 -0.001 0.000 0.195 216 E C 0.422 177.027 176.600 0.008 0.000 1.028 216 E CA -0.401 55.963 56.400 -0.060 0.000 0.899 216 E CB 0.174 29.842 29.700 -0.053 0.000 1.032 216 E HN 0.342 nan 8.360 nan 0.000 0.468 217 A N 0.811 123.658 122.820 0.045 0.000 2.304 217 A HA 0.362 4.681 4.320 -0.001 0.000 0.301 217 A C 0.725 178.442 177.584 0.222 0.000 1.132 217 A CA -0.679 51.426 52.037 0.114 0.000 0.819 217 A CB 0.698 19.779 19.000 0.136 0.000 1.094 217 A HN 0.357 nan 8.150 nan 0.000 0.492 218 L N 1.924 123.269 121.223 0.204 0.000 2.127 218 L HA -0.096 4.244 4.340 -0.001 0.000 0.211 218 L C 1.630 178.673 176.870 0.290 0.000 1.089 218 L CA 1.934 56.939 54.840 0.275 0.000 0.757 218 L CB -0.387 41.803 42.059 0.218 0.000 0.899 218 L HN 0.663 nan 8.230 nan 0.000 0.434 219 M N -1.179 118.562 119.600 0.233 0.000 2.628 219 M HA 0.038 4.517 4.480 -0.001 0.000 0.232 219 M C -0.150 176.377 176.300 0.377 0.000 1.128 219 M CA -0.064 55.330 55.300 0.157 0.000 1.040 219 M CB -1.537 31.071 32.600 0.013 0.000 1.608 219 M HN 0.195 nan 8.290 nan 0.000 0.507 220 Y N 1.745 122.204 120.300 0.265 0.000 2.319 220 Y HA 0.228 4.778 4.550 -0.001 0.000 0.328 220 Y C -1.598 174.449 175.900 0.245 0.000 1.133 220 Y CA -1.922 56.296 58.100 0.197 0.000 1.265 220 Y CB 0.800 39.347 38.460 0.145 0.000 1.218 220 Y HN 0.015 nan 8.280 nan 0.000 0.508 221 P HA -0.235 nan 4.420 nan 0.000 0.218 221 P C 0.465 177.717 177.300 -0.080 0.000 1.154 221 P CA 1.898 64.772 63.100 -0.377 0.000 0.872 221 P CB 0.109 31.410 31.700 -0.666 0.000 0.790 222 L N -1.368 119.787 121.223 -0.113 0.000 2.805 222 L HA 0.090 4.429 4.340 -0.001 0.000 0.237 222 L C 1.375 178.365 176.870 0.200 0.000 1.252 222 L CA -0.371 54.519 54.840 0.083 0.000 1.064 222 L CB -0.984 41.167 42.059 0.152 0.000 1.361 222 L HN 0.105 nan 8.230 nan 0.000 0.474 223 Y N -2.250 118.149 120.300 0.164 0.000 2.569 223 Y HA -0.169 4.380 4.550 -0.002 0.000 0.293 223 Y C 1.499 177.504 175.900 0.175 0.000 1.144 223 Y CA 0.181 58.394 58.100 0.188 0.000 1.321 223 Y CB -1.223 37.346 38.460 0.180 0.000 0.982 223 Y HN 0.182 nan 8.280 nan 0.000 0.558 224 H N 1.060 119.725 119.070 -0.674 0.000 3.195 224 H HA 0.353 4.908 4.556 -0.002 0.000 0.241 224 H C 0.028 175.247 175.328 -0.182 0.000 1.823 224 H CA -0.401 55.350 56.048 -0.495 0.000 1.466 224 H CB -0.174 29.271 29.762 -0.528 0.000 1.819 224 H HN 0.420 nan 8.280 nan 0.000 0.575 225 S N 0.893 116.505 115.700 -0.147 0.000 2.501 225 S HA 0.059 4.528 4.470 -0.001 0.000 0.250 225 S C 0.110 174.697 174.600 -0.022 0.000 0.959 225 S CA -0.503 57.632 58.200 -0.109 0.000 1.250 225 S CB 0.192 63.372 63.200 -0.032 0.000 0.933 225 S HN 0.305 nan 8.310 nan 0.000 0.420 226 L N 3.162 124.426 121.223 0.069 0.000 2.605 226 L HA -0.001 4.339 4.340 -0.001 0.000 0.296 226 L C 0.147 177.100 176.870 0.139 0.000 1.255 226 L CA 0.542 55.471 54.840 0.149 0.000 0.879 226 L CB -0.041 42.196 42.059 0.297 0.000 1.124 226 L HN 0.162 nan 8.230 nan 0.000 0.507 227 T N 1.275 115.915 114.554 0.144 0.000 3.781 227 T HA 0.046 4.395 4.350 -0.001 0.000 0.286 227 T C 0.900 175.729 174.700 0.215 0.000 1.277 227 T CA -0.101 62.075 62.100 0.128 0.000 1.136 227 T CB -0.449 68.473 68.868 0.090 0.000 1.202 227 T HN 0.720 nan 8.240 nan 0.000 0.884 228 D N 1.731 122.259 120.400 0.214 0.000 2.424 228 D HA -0.167 4.472 4.640 -0.001 0.000 0.221 228 D C 1.127 177.559 176.300 0.220 0.000 0.978 228 D CA 1.067 55.204 54.000 0.228 0.000 0.971 228 D CB 0.092 40.999 40.800 0.178 0.000 0.869 228 D HN 0.555 nan 8.370 nan 0.000 0.506 229 L N -2.481 118.847 121.223 0.175 0.000 2.877 229 L HA 0.080 4.419 4.340 -0.001 0.000 0.275 229 L C 1.592 178.518 176.870 0.093 0.000 1.027 229 L CA 0.381 55.269 54.840 0.081 0.000 1.135 229 L CB -0.089 41.959 42.059 -0.019 0.000 2.080 229 L HN -0.037 nan 8.230 nan 0.000 0.560 230 T N 0.223 114.832 114.554 0.092 0.000 2.643 230 T HA -0.028 4.321 4.350 -0.001 0.000 0.256 230 T C 1.239 175.992 174.700 0.088 0.000 1.061 230 T CA 0.868 63.009 62.100 0.068 0.000 1.163 230 T CB -0.087 68.811 68.868 0.050 0.000 0.865 230 T HN 0.146 nan 8.240 nan 0.000 0.407 231 R N 0.476 121.040 120.500 0.106 0.000 2.721 231 R HA 0.289 4.628 4.340 -0.001 0.000 0.296 231 R C -0.614 175.768 176.300 0.136 0.000 1.174 231 R CA -0.335 55.820 56.100 0.091 0.000 1.129 231 R CB -0.329 30.006 30.300 0.058 0.000 1.316 231 R HN 0.272 nan 8.270 nan 0.000 0.571 232 F N 1.535 121.520 119.950 0.058 0.000 2.412 232 F HA 0.298 4.826 4.527 0.000 0.000 0.348 232 F C 0.114 175.945 175.800 0.053 0.000 1.102 232 F CA -0.191 57.861 58.000 0.085 0.000 1.196 232 F CB 0.552 39.656 39.000 0.175 0.000 1.144 232 F HN -0.154 nan 8.300 nan 0.000 0.541 233 R N 5.735 125.700 120.500 -0.891 0.000 2.536 233 R HA 0.325 4.665 4.340 -0.001 0.000 0.269 233 R C -2.017 173.772 176.300 -0.853 0.000 1.113 233 R CA -1.092 54.630 56.100 -0.630 0.000 0.948 233 R CB 1.499 31.634 30.300 -0.276 0.000 1.237 233 R HN 0.693 nan 8.270 nan 0.000 0.441 234 L N 3.750 124.589 121.223 -0.640 0.000 2.500 234 L HA 0.134 4.474 4.340 -0.001 0.000 0.272 234 L C 0.261 176.976 176.870 -0.259 0.000 1.149 234 L CA 0.681 55.249 54.840 -0.454 0.000 0.897 234 L CB 0.901 42.764 42.059 -0.327 0.000 1.178 234 L HN 0.710 nan 8.230 nan 0.000 0.473 235 S N 3.195 118.781 115.700 -0.189 0.000 2.569 235 S HA 0.006 4.475 4.470 -0.001 0.000 0.274 235 S C 0.896 175.470 174.600 -0.044 0.000 1.353 235 S CA -0.061 58.083 58.200 -0.094 0.000 1.023 235 S CB 0.421 63.595 63.200 -0.043 0.000 0.876 235 S HN 0.756 nan 8.310 nan 0.000 0.540 236 Q N 0.232 120.020 119.800 -0.020 0.000 2.226 236 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 236 Q C 1.514 177.541 176.000 0.044 0.000 0.975 236 Q CA 1.634 57.442 55.803 0.008 0.000 0.866 236 Q CB -0.296 28.450 28.738 0.014 0.000 0.915 236 Q HN 0.921 nan 8.270 nan 0.000 0.440 237 D N 0.886 121.326 120.400 0.067 0.000 2.117 237 D HA -0.177 4.462 4.640 -0.001 0.000 0.197 237 D C 1.319 177.693 176.300 0.124 0.000 0.987 237 D CA 1.284 55.368 54.000 0.140 0.000 0.829 237 D CB 0.049 40.935 40.800 0.143 0.000 0.961 237 D HN 0.160 nan 8.370 nan 0.000 0.460 238 D N -0.160 120.300 120.400 0.100 0.000 2.117 238 D HA -0.107 4.533 4.640 -0.001 0.000 0.198 238 D C 2.350 178.727 176.300 0.127 0.000 0.982 238 D CA 0.613 54.704 54.000 0.152 0.000 0.828 238 D CB -0.013 40.887 40.800 0.167 0.000 0.967 238 D HN 0.382 nan 8.370 nan 0.000 0.464 239 I N 1.613 122.221 120.570 0.064 0.000 2.179 239 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 239 I C 2.144 178.248 176.117 -0.023 0.000 1.088 239 I CA 0.839 62.169 61.300 0.051 0.000 1.357 239 I CB -0.327 37.686 38.000 0.022 0.000 1.051 239 I HN -0.077 nan 8.210 nan 0.000 0.409 240 N N 1.317 119.979 118.700 -0.063 0.000 2.069 240 N HA -0.147 4.592 4.740 -0.001 0.000 0.191 240 N C 1.906 177.056 175.510 -0.600 0.000 1.031 240 N CA 1.791 54.745 53.050 -0.160 0.000 0.852 240 N CB -0.932 37.581 38.487 0.043 0.000 1.018 240 N HN 0.445 nan 8.380 nan 0.000 0.423 241 G N 1.041 109.308 108.800 -0.890 0.000 2.459 241 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 241 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 241 G C 1.582 176.138 174.900 -0.572 0.000 1.183 241 G CA 0.524 44.821 45.100 -1.339 0.000 0.776 241 G HN 0.272 nan 8.290 nan 0.000 0.552 242 I N 0.571 121.018 120.570 -0.205 0.000 2.546 242 I HA -0.036 4.133 4.170 -0.001 0.000 0.255 242 I C 2.709 178.824 176.117 -0.003 0.000 1.163 242 I CA 1.012 62.294 61.300 -0.031 0.000 1.457 242 I CB -0.130 37.983 38.000 0.189 0.000 1.092 242 I HN 0.238 nan 8.210 nan 0.000 0.434 243 Q N -0.890 118.884 119.800 -0.044 0.000 2.378 243 Q HA -0.063 4.277 4.340 -0.001 0.000 0.205 243 Q C 2.207 178.164 176.000 -0.072 0.000 0.954 243 Q CA 1.094 56.892 55.803 -0.009 0.000 0.901 243 Q CB 0.022 28.764 28.738 0.007 0.000 0.981 243 Q HN 0.418 nan 8.270 nan 0.000 0.483 244 S N 0.802 116.398 115.700 -0.173 0.000 2.383 244 S HA -0.052 4.418 4.470 -0.001 0.000 0.227 244 S C 1.834 176.341 174.600 -0.155 0.000 1.026 244 S CA 0.859 58.980 58.200 -0.131 0.000 0.981 244 S CB 0.025 63.136 63.200 -0.150 0.000 0.818 244 S HN 0.293 nan 8.310 nan 0.000 0.472 245 L N -1.187 119.867 121.223 -0.283 0.000 2.168 245 L HA 0.080 4.419 4.340 -0.001 0.000 0.203 245 L C 1.482 177.990 176.870 -0.604 0.000 1.078 245 L CA 1.030 55.547 54.840 -0.537 0.000 0.780 245 L CB -0.208 41.312 42.059 -0.897 0.000 0.939 245 L HN 0.314 nan 8.230 nan 0.000 0.451 246 Y N -0.560 119.740 120.300 0.001 0.000 2.453 246 Y HA 0.483 5.033 4.550 -0.000 0.000 0.247 246 Y C 1.189 177.098 175.900 0.016 0.000 1.124 246 Y CA -0.113 57.996 58.100 0.015 0.000 1.243 246 Y CB 0.202 38.676 38.460 0.024 0.000 1.213 246 Y HN 0.114 nan 8.280 nan 0.000 0.523 247 G N 1.486 110.352 108.800 0.111 0.000 2.730 247 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.686 247 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.686 247 G C -2.905 172.048 174.900 0.088 0.000 1.343 247 G CA -0.964 44.184 45.100 0.081 0.000 0.826 247 G HN -0.009 nan 8.290 nan 0.000 0.582 248 P HA 0.379 nan 4.420 nan 0.000 0.274 248 P C -2.544 174.793 177.300 0.060 0.000 1.256 248 P CA -1.162 61.974 63.100 0.060 0.000 0.795 248 P CB 0.055 31.781 31.700 0.043 0.000 1.038 249 P HA 0.063 nan 4.420 nan 0.000 0.268 249 P C -1.710 175.614 177.300 0.040 0.000 1.208 249 P CA -0.753 62.377 63.100 0.050 0.000 0.777 249 P CB -0.818 30.910 31.700 0.046 0.000 0.875 250 P HA 0.105 nan 4.420 nan 0.000 0.249 250 P C -1.969 175.346 177.300 0.025 0.000 1.593 250 P CA 0.280 63.397 63.100 0.029 0.000 0.896 250 P CB 0.171 31.886 31.700 0.026 0.000 1.581 251 D N 0.000 120.416 120.400 0.026 0.000 6.856 251 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 251 D CA 0.000 54.014 54.000 0.023 0.000 0.868 251 D CB 0.000 40.813 40.800 0.022 0.000 0.688 251 D HN 0.000 nan 8.370 nan 0.000 0.683