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 1bqo_1_B 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 QSLYGPPPDS PET 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 0.000 175.831 175.800 0.051 0.000 0.967 83 F CA 0.000 58.031 58.000 0.052 0.000 1.383 83 F CB 0.000 39.027 39.000 0.045 0.000 1.145 84 R N 2.905 123.744 120.500 0.566 0.000 2.604 84 R HA 0.640 4.981 4.340 0.001 0.000 0.270 84 R C -1.322 175.148 176.300 0.282 0.000 1.052 84 R CA -0.402 55.858 56.100 0.267 0.000 0.902 84 R CB 2.385 32.810 30.300 0.208 0.000 1.233 84 R HN 0.751 nan 8.270 nan 0.000 0.455 85 T N 1.444 116.102 114.554 0.174 0.000 2.905 85 T HA 0.587 4.938 4.350 0.001 0.000 0.283 85 T C -0.834 173.830 174.700 -0.061 0.000 1.031 85 T CA -0.491 61.669 62.100 0.101 0.000 1.002 85 T CB 0.457 69.438 68.868 0.187 0.000 1.200 85 T HN 0.224 nan 8.240 nan 0.000 0.560 86 F N 1.940 121.879 119.950 -0.018 0.000 2.418 86 F HA 0.374 4.902 4.527 0.001 0.000 0.341 86 F C -1.709 173.971 175.800 -0.199 0.000 1.120 86 F CA -1.924 55.956 58.000 -0.199 0.000 1.232 86 F CB 0.309 39.214 39.000 -0.159 0.000 1.175 86 F HN 0.342 nan 8.300 nan 0.000 0.569 87 P HA 0.171 nan 4.420 nan 0.000 0.263 87 P C 0.527 177.799 177.300 -0.047 0.000 1.276 87 P CA 1.045 64.102 63.100 -0.072 0.000 0.986 87 P CB 0.064 31.697 31.700 -0.112 0.000 1.105 88 G N 3.472 112.249 108.800 -0.039 0.000 2.352 88 G HA2 -0.240 3.720 3.960 0.001 0.000 0.204 88 G HA3 -0.240 3.720 3.960 0.001 0.000 0.204 88 G C 0.266 175.144 174.900 -0.037 0.000 1.004 88 G CA -0.213 44.860 45.100 -0.045 0.000 0.648 88 G HN 0.414 nan 8.290 nan 0.000 0.491 89 I N 1.701 122.267 120.570 -0.005 0.000 6.835 89 I HA -0.121 4.050 4.170 0.001 0.000 0.126 89 I C -1.269 174.826 176.117 -0.036 0.000 1.824 89 I CA 0.293 61.598 61.300 0.009 0.000 2.065 89 I CB -1.668 36.330 38.000 -0.002 0.000 3.539 89 I HN 0.422 nan 8.210 nan 0.000 0.178 90 P HA 0.441 nan 4.420 nan 0.000 0.274 90 P C -0.227 176.984 177.300 -0.149 0.000 1.231 90 P CA -0.162 62.849 63.100 -0.148 0.000 0.790 90 P CB 1.287 32.843 31.700 -0.240 0.000 0.951 91 K N 0.706 120.997 120.400 -0.180 0.000 2.495 91 K HA 0.448 4.769 4.320 0.001 0.000 0.268 91 K C -1.189 175.378 176.600 -0.054 0.000 1.008 91 K CA -0.566 55.648 56.287 -0.123 0.000 0.882 91 K CB 1.387 33.775 32.500 -0.186 0.000 1.443 91 K HN 0.361 nan 8.250 nan 0.000 0.447 92 W N 1.792 123.217 121.300 0.207 0.000 2.417 92 W HA 0.381 5.042 4.660 0.001 0.000 0.317 92 W C 1.369 177.989 176.519 0.168 0.000 1.121 92 W CA -0.379 57.068 57.345 0.171 0.000 1.208 92 W CB 1.145 30.699 29.460 0.158 0.000 1.253 92 W HN 0.528 nan 8.180 nan 0.000 0.533 93 R N 2.722 123.421 120.500 0.332 0.000 2.119 93 R HA -0.036 4.305 4.340 0.001 0.000 0.222 93 R C 0.410 176.824 176.300 0.191 0.000 1.088 93 R CA 0.754 56.977 56.100 0.205 0.000 0.984 93 R CB 0.027 30.407 30.300 0.133 0.000 0.884 93 R HN 0.545 nan 8.270 nan 0.000 0.447 94 K N -0.047 120.475 120.400 0.203 0.000 2.237 94 K HA 0.047 4.367 4.320 0.001 0.000 0.270 94 K C 0.470 177.099 176.600 0.049 0.000 1.015 94 K CA 0.141 56.488 56.287 0.101 0.000 0.949 94 K CB 1.323 33.859 32.500 0.060 0.000 0.976 94 K HN -0.271 nan 8.250 nan 0.000 0.472 95 T N -0.107 114.449 114.554 0.005 0.000 3.044 95 T HA -0.077 4.274 4.350 0.001 0.000 0.255 95 T C -0.052 174.539 174.700 -0.181 0.000 1.073 95 T CA 0.292 62.352 62.100 -0.066 0.000 1.125 95 T CB -0.095 68.766 68.868 -0.012 0.000 0.908 95 T HN 0.626 nan 8.240 nan 0.000 0.480 96 H N 1.659 120.590 119.070 -0.232 0.000 2.459 96 H HA 0.478 5.034 4.556 0.001 0.000 0.332 96 H C -1.094 174.035 175.328 -0.333 0.000 1.094 96 H CA -0.642 55.236 56.048 -0.283 0.000 1.224 96 H CB 0.706 30.374 29.762 -0.156 0.000 1.449 96 H HN 0.126 nan 8.280 nan 0.000 0.484 97 L N 3.977 124.715 121.223 -0.808 0.000 2.333 97 L HA 0.279 4.620 4.340 0.001 0.000 0.269 97 L C 0.689 177.349 176.870 -0.350 0.000 1.010 97 L CA -0.677 53.812 54.840 -0.586 0.000 0.818 97 L CB 1.879 43.542 42.059 -0.660 0.000 1.306 97 L HN 0.732 nan 8.230 nan 0.000 0.430 98 T N -0.776 113.680 114.554 -0.163 0.000 2.925 98 T HA 0.721 5.071 4.350 0.001 0.000 0.285 98 T C -0.679 174.075 174.700 0.090 0.000 1.021 98 T CA -0.530 61.560 62.100 -0.017 0.000 1.042 98 T CB 1.756 70.605 68.868 -0.033 0.000 1.037 98 T HN 0.463 nan 8.240 nan 0.000 0.481 99 Y N -0.426 119.835 120.300 -0.064 0.000 2.553 99 Y HA 0.820 5.371 4.550 0.001 0.000 0.347 99 Y C -0.746 175.088 175.900 -0.110 0.000 1.019 99 Y CA -1.572 56.482 58.100 -0.078 0.000 1.032 99 Y CB 1.808 40.208 38.460 -0.101 0.000 1.284 99 Y HN 0.996 nan 8.280 nan 0.000 0.466 100 R N 3.726 124.198 120.500 -0.046 0.000 2.564 100 R HA 0.521 4.862 4.340 0.001 0.000 0.284 100 R C -1.875 174.387 176.300 -0.063 0.000 1.031 100 R CA -0.767 55.228 56.100 -0.175 0.000 0.904 100 R CB 1.384 31.601 30.300 -0.139 0.000 1.199 100 R HN 0.824 nan 8.270 nan 0.000 0.443 101 I N 6.288 126.793 120.570 -0.108 0.000 2.294 101 I HA 0.050 4.220 4.170 0.001 0.000 0.295 101 I C 1.506 177.533 176.117 -0.150 0.000 1.098 101 I CA 0.007 61.227 61.300 -0.133 0.000 1.277 101 I CB 0.889 38.772 38.000 -0.196 0.000 1.434 101 I HN 0.563 nan 8.210 nan 0.000 0.498 102 V N 6.217 126.078 119.914 -0.088 0.000 2.343 102 V HA -0.174 3.946 4.120 0.001 0.000 0.247 102 V C 0.959 177.034 176.094 -0.032 0.000 1.051 102 V CA 1.580 63.864 62.300 -0.028 0.000 1.036 102 V CB -0.786 31.051 31.823 0.023 0.000 0.654 102 V HN 0.946 nan 8.190 nan 0.000 0.451 103 N N -2.061 116.582 118.700 -0.095 0.000 2.972 103 N HA 0.321 5.062 4.740 0.001 0.000 0.262 103 N C -1.598 173.794 175.510 -0.196 0.000 1.478 103 N CA -0.840 52.192 53.050 -0.031 0.000 0.841 103 N CB 1.453 40.005 38.487 0.108 0.000 1.512 103 N HN 0.075 nan 8.380 nan 0.000 0.548 104 Y N -1.292 119.093 120.300 0.142 0.000 2.536 104 Y HA 0.535 5.085 4.550 0.001 0.000 0.347 104 Y C 0.650 176.379 175.900 -0.284 0.000 1.000 104 Y CA -0.773 57.311 58.100 -0.027 0.000 1.051 104 Y CB 2.211 40.649 38.460 -0.036 0.000 1.259 104 Y HN 0.586 nan 8.280 nan 0.000 0.468 105 T N 3.781 117.968 114.554 -0.611 0.000 2.889 105 T HA 0.212 4.563 4.350 0.001 0.000 0.291 105 T C -1.619 172.955 174.700 -0.210 0.000 0.995 105 T CA -1.966 59.768 62.100 -0.610 0.000 1.092 105 T CB 0.762 69.034 68.868 -0.995 0.000 0.954 105 T HN 0.505 nan 8.240 nan 0.000 0.506 106 P HA 0.084 nan 4.420 nan 0.000 0.241 106 P C 0.388 177.662 177.300 -0.045 0.000 1.191 106 P CA 0.422 63.492 63.100 -0.050 0.000 0.771 106 P CB 0.315 32.002 31.700 -0.022 0.000 0.929 107 D N 0.159 120.530 120.400 -0.048 0.000 2.144 107 D HA -0.006 4.635 4.640 0.001 0.000 0.200 107 D C 1.010 177.305 176.300 -0.008 0.000 0.978 107 D CA 1.038 55.031 54.000 -0.013 0.000 0.833 107 D CB -0.054 40.771 40.800 0.042 0.000 0.961 107 D HN 0.277 nan 8.370 nan 0.000 0.470 108 L N 0.198 121.405 121.223 -0.026 0.000 2.350 108 L HA 0.393 4.733 4.340 0.001 0.000 0.260 108 L C -2.292 174.560 176.870 -0.030 0.000 1.015 108 L CA -2.095 52.738 54.840 -0.012 0.000 0.821 108 L CB 2.519 44.587 42.059 0.015 0.000 1.370 108 L HN -0.223 nan 8.230 nan 0.000 0.416 109 P HA 0.123 nan 4.420 nan 0.000 0.272 109 P C -0.297 176.962 177.300 -0.068 0.000 1.240 109 P CA -0.356 62.713 63.100 -0.052 0.000 0.791 109 P CB 1.035 32.711 31.700 -0.039 0.000 0.978 110 K N 0.757 121.065 120.400 -0.153 0.000 1.991 110 K HA -0.173 4.148 4.320 0.001 0.000 0.212 110 K C 1.531 178.079 176.600 -0.087 0.000 1.049 110 K CA 2.218 58.340 56.287 -0.276 0.000 0.932 110 K CB -0.566 31.619 32.500 -0.525 0.000 0.717 110 K HN 0.610 nan 8.250 nan 0.000 0.441 111 D N 0.667 121.034 120.400 -0.055 0.000 2.351 111 D HA -0.112 4.528 4.640 0.001 0.000 0.216 111 D C 1.512 177.835 176.300 0.038 0.000 0.968 111 D CA 1.050 55.059 54.000 0.014 0.000 0.899 111 D CB -0.088 40.715 40.800 0.005 0.000 0.907 111 D HN 0.179 nan 8.370 nan 0.000 0.514 112 A N 0.772 123.608 122.820 0.027 0.000 1.872 112 A HA -0.011 4.310 4.320 0.001 0.000 0.214 112 A C 2.521 180.143 177.584 0.064 0.000 1.187 112 A CA 1.191 53.249 52.037 0.035 0.000 0.614 112 A CB -0.770 18.245 19.000 0.024 0.000 0.826 112 A HN 0.159 nan 8.150 nan 0.000 0.442 113 V N 0.911 120.885 119.914 0.100 0.000 2.255 113 V HA -0.289 3.832 4.120 0.001 0.000 0.247 113 V C 2.248 178.422 176.094 0.133 0.000 1.051 113 V CA 2.476 64.858 62.300 0.137 0.000 1.018 113 V CB -0.951 31.035 31.823 0.272 0.000 0.641 113 V HN 0.509 nan 8.190 nan 0.000 0.445 114 D N 0.107 120.624 120.400 0.196 0.000 2.133 114 D HA -0.164 4.476 4.640 0.001 0.000 0.192 114 D C 2.427 178.790 176.300 0.104 0.000 1.001 114 D CA 1.927 56.034 54.000 0.179 0.000 0.844 114 D CB -0.410 40.506 40.800 0.194 0.000 0.944 114 D HN 0.372 nan 8.370 nan 0.000 0.447 115 S N -0.160 115.584 115.700 0.074 0.000 2.402 115 S HA -0.083 4.388 4.470 0.001 0.000 0.229 115 S C 2.002 176.612 174.600 0.017 0.000 1.021 115 S CA 0.941 59.163 58.200 0.036 0.000 0.974 115 S CB -0.137 63.073 63.200 0.017 0.000 0.800 115 S HN 0.385 nan 8.310 nan 0.000 0.484 116 A N 0.741 123.582 122.820 0.034 0.000 1.968 116 A HA 0.030 4.351 4.320 0.001 0.000 0.217 116 A C 2.225 179.849 177.584 0.067 0.000 1.169 116 A CA 1.019 53.098 52.037 0.070 0.000 0.638 116 A CB -0.516 18.528 19.000 0.074 0.000 0.812 116 A HN 0.356 nan 8.150 nan 0.000 0.446 117 V N 0.016 119.924 119.914 -0.011 0.000 2.407 117 V HA -0.206 3.915 4.120 0.001 0.000 0.245 117 V C 2.331 178.328 176.094 -0.162 0.000 1.041 117 V CA 2.040 64.282 62.300 -0.098 0.000 1.040 117 V CB -0.743 31.020 31.823 -0.100 0.000 0.671 117 V HN 0.628 nan 8.190 nan 0.000 0.455 118 E N 0.331 120.477 120.200 -0.090 0.000 2.051 118 E HA -0.257 4.094 4.350 0.001 0.000 0.192 118 E C 2.222 178.781 176.600 -0.069 0.000 0.991 118 E CA 1.343 57.683 56.400 -0.099 0.000 0.799 118 E CB -0.179 29.523 29.700 0.004 0.000 0.748 118 E HN 0.538 nan 8.360 nan 0.000 0.449 119 K N 0.499 120.890 120.400 -0.016 0.000 2.211 119 K HA -0.053 4.267 4.320 0.001 0.000 0.203 119 K C 1.994 178.712 176.600 0.196 0.000 1.050 119 K CA 0.980 57.271 56.287 0.007 0.000 0.945 119 K CB -0.002 32.397 32.500 -0.169 0.000 0.732 119 K HN 0.064 nan 8.250 nan 0.000 0.451 120 A N 0.770 123.714 122.820 0.207 0.000 2.014 120 A HA -0.043 4.277 4.320 0.001 0.000 0.218 120 A C 1.968 179.562 177.584 0.017 0.000 1.163 120 A CA 0.996 53.102 52.037 0.114 0.000 0.652 120 A CB -0.365 18.628 19.000 -0.011 0.000 0.808 120 A HN 0.140 nan 8.150 nan 0.000 0.449 121 L N -1.171 119.966 121.223 -0.143 0.000 2.131 121 L HA -0.061 4.280 4.340 0.001 0.000 0.206 121 L C 2.492 179.357 176.870 -0.008 0.000 1.087 121 L CA 1.195 55.843 54.840 -0.319 0.000 0.767 121 L CB -0.390 41.195 42.059 -0.790 0.000 0.917 121 L HN 0.288 nan 8.230 nan 0.000 0.441 122 K N 0.073 120.481 120.400 0.013 0.000 2.063 122 K HA -0.172 4.149 4.320 0.001 0.000 0.208 122 K C 2.052 178.700 176.600 0.081 0.000 1.048 122 K CA 1.311 57.642 56.287 0.073 0.000 0.928 122 K CB -0.152 32.372 32.500 0.040 0.000 0.713 122 K HN 0.053 nan 8.250 nan 0.000 0.442 123 V N -0.123 119.809 119.914 0.029 0.000 2.278 123 V HA -0.281 3.840 4.120 0.001 0.000 0.251 123 V C 1.701 177.700 176.094 -0.158 0.000 1.062 123 V CA 2.091 64.327 62.300 -0.107 0.000 1.038 123 V CB -0.514 31.137 31.823 -0.286 0.000 0.646 123 V HN 0.468 nan 8.190 nan 0.000 0.447 124 W N -0.272 121.100 121.300 0.121 0.000 2.576 124 W HA 0.045 4.705 4.660 0.001 0.000 0.270 124 W C 2.434 179.034 176.519 0.134 0.000 1.255 124 W CA 0.431 57.853 57.345 0.129 0.000 1.314 124 W CB -0.187 29.361 29.460 0.148 0.000 1.101 124 W HN 0.213 nan 8.180 nan 0.000 0.595 125 E N 1.005 121.425 120.200 0.368 0.000 2.051 125 E HA -0.211 4.139 4.350 0.001 0.000 0.192 125 E C 1.675 178.365 176.600 0.150 0.000 0.991 125 E CA 1.421 57.965 56.400 0.240 0.000 0.799 125 E CB -0.329 29.511 29.700 0.233 0.000 0.748 125 E HN 0.433 nan 8.360 nan 0.000 0.449 126 E N 0.374 120.648 120.200 0.123 0.000 2.219 126 E HA -0.169 4.181 4.350 0.001 0.000 0.198 126 E C 1.811 178.458 176.600 0.078 0.000 0.998 126 E CA 1.466 57.913 56.400 0.079 0.000 0.818 126 E CB -0.003 29.728 29.700 0.051 0.000 0.741 126 E HN 0.245 nan 8.360 nan 0.000 0.477 127 V N -2.236 117.744 119.914 0.111 0.000 3.319 127 V HA 0.235 4.355 4.120 0.001 0.000 0.317 127 V C 0.231 176.403 176.094 0.131 0.000 1.411 127 V CA 0.200 62.566 62.300 0.111 0.000 1.112 127 V CB -0.006 31.885 31.823 0.113 0.000 1.031 127 V HN 0.140 nan 8.190 nan 0.000 0.448 128 T N -3.558 111.070 114.554 0.124 0.000 2.762 128 T HA 0.546 4.897 4.350 0.001 0.000 0.301 128 T C -2.894 171.838 174.700 0.052 0.000 1.299 128 T CA -0.704 61.459 62.100 0.106 0.000 1.005 128 T CB 1.708 70.647 68.868 0.119 0.000 1.377 128 T HN -0.022 nan 8.240 nan 0.000 0.504 129 P HA 0.287 nan 4.420 nan 0.000 0.257 129 P C -0.028 177.224 177.300 -0.079 0.000 1.325 129 P CA -0.263 62.838 63.100 0.001 0.000 0.850 129 P CB -0.096 31.622 31.700 0.029 0.000 1.324 130 L N 1.008 122.130 121.223 -0.168 0.000 2.367 130 L HA 0.231 4.572 4.340 0.001 0.000 0.275 130 L C 1.014 177.654 176.870 -0.383 0.000 1.129 130 L CA 0.195 54.801 54.840 -0.390 0.000 0.839 130 L CB 0.517 42.230 42.059 -0.576 0.000 1.133 130 L HN 0.022 nan 8.230 nan 0.000 0.453 131 T N -0.672 113.593 114.554 -0.481 0.000 2.924 131 T HA 0.746 5.097 4.350 0.001 0.000 0.291 131 T C -0.655 173.616 174.700 -0.715 0.000 1.045 131 T CA -0.726 61.191 62.100 -0.305 0.000 1.015 131 T CB 1.767 70.668 68.868 0.054 0.000 1.103 131 T HN 0.155 nan 8.240 nan 0.000 0.496 132 F N -0.172 119.653 119.950 -0.209 0.000 2.588 132 F HA 0.728 5.255 4.527 0.001 0.000 0.314 132 F C 0.243 176.007 175.800 -0.060 0.000 1.069 132 F CA -0.810 57.018 58.000 -0.287 0.000 0.931 132 F CB 2.824 41.745 39.000 -0.131 0.000 1.260 132 F HN 0.639 nan 8.300 nan 0.000 0.465 133 S N 0.859 116.663 115.700 0.174 0.000 2.549 133 S HA 0.539 5.010 4.470 0.001 0.000 0.280 133 S C -1.129 173.440 174.600 -0.052 0.000 1.109 133 S CA -0.835 57.492 58.200 0.212 0.000 0.905 133 S CB 2.351 65.735 63.200 0.307 0.000 1.081 133 S HN 0.606 nan 8.310 nan 0.000 0.477 134 R N 2.122 122.437 120.500 -0.309 0.000 2.229 134 R HA 0.532 4.873 4.340 0.001 0.000 0.328 134 R C -1.476 174.495 176.300 -0.550 0.000 1.009 134 R CA -0.536 55.042 56.100 -0.870 0.000 0.864 134 R CB 0.293 29.996 30.300 -0.995 0.000 1.085 134 R HN 0.414 nan 8.270 nan 0.000 0.453 135 L N 4.456 125.355 121.223 -0.540 0.000 2.343 135 L HA 0.290 4.630 4.340 0.001 0.000 0.275 135 L C -0.289 176.315 176.870 -0.443 0.000 1.056 135 L CA 0.021 54.684 54.840 -0.295 0.000 0.804 135 L CB 1.356 43.323 42.059 -0.152 0.000 1.203 135 L HN 0.694 nan 8.230 nan 0.000 0.440 136 Y N 0.235 120.503 120.300 -0.054 0.000 2.481 136 Y HA 0.273 4.824 4.550 0.001 0.000 0.247 136 Y C 0.172 176.071 175.900 -0.003 0.000 1.151 136 Y CA -0.401 57.686 58.100 -0.023 0.000 1.238 136 Y CB 0.401 38.857 38.460 -0.008 0.000 1.179 136 Y HN 0.610 nan 8.280 nan 0.000 0.524 137 E N -2.019 118.233 120.200 0.087 0.000 2.409 137 E HA 0.556 4.907 4.350 0.001 0.000 0.280 137 E C -0.048 176.571 176.600 0.032 0.000 1.079 137 E CA -0.802 55.636 56.400 0.063 0.000 0.840 137 E CB 1.323 31.068 29.700 0.075 0.000 1.309 137 E HN 0.085 nan 8.360 nan 0.000 0.447 138 G N 0.823 109.640 108.800 0.028 0.000 2.782 138 G HA2 -0.152 3.808 3.960 0.001 0.000 0.228 138 G HA3 -0.152 3.808 3.960 0.001 0.000 0.228 138 G C -0.962 173.946 174.900 0.013 0.000 1.372 138 G CA -0.306 44.806 45.100 0.021 0.000 0.862 138 G HN 0.550 nan 8.290 nan 0.000 0.547 139 E N 0.570 120.779 120.200 0.015 0.000 2.089 139 E HA 0.560 4.910 4.350 0.001 0.000 0.284 139 E C 0.700 177.307 176.600 0.012 0.000 1.023 139 E CA 0.403 56.813 56.400 0.017 0.000 0.819 139 E CB 1.185 30.899 29.700 0.024 0.000 1.076 139 E HN 1.036 nan 8.360 nan 0.000 0.396 140 A N 3.223 126.046 122.820 0.005 0.000 2.282 140 A HA 0.253 4.573 4.320 0.001 0.000 0.319 140 A C 0.843 178.437 177.584 0.018 0.000 1.121 140 A CA -0.593 51.440 52.037 -0.007 0.000 0.836 140 A CB 0.675 19.654 19.000 -0.035 0.000 1.146 140 A HN 0.443 nan 8.150 nan 0.000 0.494 141 D N 0.345 120.733 120.400 -0.021 0.000 2.106 141 D HA -0.115 4.525 4.640 0.001 0.000 0.191 141 D C 0.342 176.698 176.300 0.094 0.000 0.997 141 D CA 1.794 55.782 54.000 -0.019 0.000 0.834 141 D CB -0.078 40.471 40.800 -0.419 0.000 0.956 141 D HN 0.533 nan 8.370 nan 0.000 0.448 142 I N 1.896 122.505 120.570 0.065 0.000 2.337 142 I HA 0.105 4.276 4.170 0.001 0.000 0.285 142 I C -0.129 176.053 176.117 0.109 0.000 1.041 142 I CA -0.377 60.993 61.300 0.116 0.000 1.199 142 I CB 0.964 39.027 38.000 0.105 0.000 1.370 142 I HN -0.259 nan 8.210 nan 0.000 0.470 143 M N 7.193 126.856 119.600 0.105 0.000 2.108 143 M HA 0.467 4.948 4.480 0.001 0.000 0.354 143 M C -0.332 176.043 176.300 0.126 0.000 1.229 143 M CA -0.237 55.122 55.300 0.098 0.000 1.081 143 M CB 1.160 33.821 32.600 0.101 0.000 1.606 143 M HN 0.397 nan 8.290 nan 0.000 0.467 144 I N 2.954 123.584 120.570 0.099 0.000 2.354 144 I HA 0.438 4.608 4.170 0.001 0.000 0.292 144 I C 0.173 176.307 176.117 0.029 0.000 0.989 144 I CA -0.302 61.057 61.300 0.099 0.000 1.188 144 I CB 1.667 39.700 38.000 0.056 0.000 1.342 144 I HN 0.764 nan 8.210 nan 0.000 0.457 145 S N 5.219 120.956 115.700 0.062 0.000 2.579 145 S HA 0.667 5.138 4.470 0.001 0.000 0.272 145 S C -1.092 173.421 174.600 -0.145 0.000 1.141 145 S CA -0.811 57.379 58.200 -0.017 0.000 0.843 145 S CB 1.667 64.918 63.200 0.085 0.000 1.122 145 S HN 0.277 nan 8.310 nan 0.000 0.468 146 F N 1.048 121.039 119.950 0.069 0.000 2.420 146 F HA 0.828 5.355 4.527 0.001 0.000 0.342 146 F C 0.744 176.571 175.800 0.045 0.000 1.113 146 F CA -0.037 58.000 58.000 0.062 0.000 1.059 146 F CB 1.867 40.869 39.000 0.003 0.000 1.128 146 F HN 1.055 nan 8.300 nan 0.000 0.475 147 A N 2.079 125.003 122.820 0.174 0.000 2.483 147 A HA 0.961 5.282 4.320 0.001 0.000 0.286 147 A C -1.629 176.037 177.584 0.137 0.000 1.207 147 A CA -0.800 51.286 52.037 0.081 0.000 0.764 147 A CB 1.790 20.622 19.000 -0.281 0.000 1.341 147 A HN 0.491 nan 8.150 nan 0.000 0.428 148 V N 1.456 121.480 119.914 0.183 0.000 2.777 148 V HA 0.494 4.615 4.120 0.001 0.000 0.306 148 V C 0.302 176.568 176.094 0.287 0.000 1.112 148 V CA -0.831 61.597 62.300 0.212 0.000 0.917 148 V CB 1.645 33.554 31.823 0.143 0.000 1.018 148 V HN 1.055 nan 8.190 nan 0.000 0.426 149 R N 2.458 123.150 120.500 0.319 0.000 3.707 149 R HA -0.270 4.070 4.340 0.001 0.000 0.504 149 R C 0.400 176.898 176.300 0.330 0.000 0.241 149 R CA 1.725 57.996 56.100 0.286 0.000 1.576 149 R CB -0.891 29.516 30.300 0.178 0.000 0.924 149 R HN 0.890 nan 8.270 nan 0.000 0.597 150 E N 2.866 123.192 120.200 0.210 0.000 2.180 150 E HA 0.067 4.418 4.350 0.001 0.000 0.283 150 E C 0.747 177.454 176.600 0.177 0.000 1.061 150 E CA 0.246 56.730 56.400 0.139 0.000 0.861 150 E CB 0.213 29.952 29.700 0.065 0.000 1.056 150 E HN 0.551 nan 8.360 nan 0.000 0.407 151 H N 2.120 121.217 119.070 0.046 0.000 2.885 151 H HA 0.296 4.853 4.556 0.001 0.000 0.254 151 H C 0.743 176.072 175.328 0.003 0.000 1.185 151 H CA 0.083 56.150 56.048 0.031 0.000 1.029 151 H CB 0.654 30.439 29.762 0.039 0.000 1.743 151 H HN 0.739 nan 8.280 nan 0.000 0.632 152 G N 1.510 110.175 108.800 -0.227 0.000 2.175 152 G HA2 -0.227 3.733 3.960 0.001 0.000 0.182 152 G HA3 -0.227 3.733 3.960 0.001 0.000 0.182 152 G C -0.460 174.355 174.900 -0.141 0.000 1.003 152 G CA 0.132 45.155 45.100 -0.128 0.000 0.666 152 G HN 0.728 nan 8.290 nan 0.000 0.506 153 D N -1.192 119.059 120.400 -0.249 0.000 2.727 153 D HA 0.657 5.298 4.640 0.001 0.000 0.264 153 D C 0.811 177.124 176.300 0.022 0.000 1.101 153 D CA -1.325 52.620 54.000 -0.091 0.000 1.122 153 D CB -0.195 40.588 40.800 -0.029 0.000 1.390 153 D HN -0.176 nan 8.370 nan 0.000 0.606 154 F N -1.079 118.659 119.950 -0.353 0.000 2.365 154 F HA 0.094 4.621 4.527 0.001 0.000 0.300 154 F C 0.179 175.553 175.800 -0.711 0.000 1.090 154 F CA 0.252 57.886 58.000 -0.609 0.000 1.408 154 F CB -0.607 37.842 39.000 -0.918 0.000 1.060 154 F HN 0.198 nan 8.300 nan 0.000 0.534 155 Y N -0.206 120.168 120.300 0.123 0.000 2.426 155 Y HA 0.436 4.987 4.550 0.001 0.000 0.325 155 Y C -2.422 173.523 175.900 0.075 0.000 0.989 155 Y CA -3.966 54.185 58.100 0.086 0.000 1.284 155 Y CB 0.300 38.801 38.460 0.069 0.000 1.104 155 Y HN -0.197 nan 8.280 nan 0.000 0.481 156 P HA 0.030 nan 4.420 nan 0.000 0.269 156 P C -0.586 176.826 177.300 0.187 0.000 1.209 156 P CA 0.038 63.227 63.100 0.149 0.000 0.776 156 P CB 0.562 32.337 31.700 0.126 0.000 0.876 157 F N 1.725 121.847 119.950 0.287 0.000 2.399 157 F HA 0.076 4.604 4.527 0.001 0.000 0.342 157 F C 1.582 177.447 175.800 0.109 0.000 1.106 157 F CA -0.075 58.012 58.000 0.145 0.000 1.196 157 F CB 0.253 39.284 39.000 0.052 0.000 1.163 157 F HN 0.388 nan 8.300 nan 0.000 0.547 158 D N 0.075 120.657 120.400 0.303 0.000 2.117 158 D HA 0.276 4.916 4.640 0.001 0.000 0.198 158 D C 1.192 177.564 176.300 0.119 0.000 0.982 158 D CA 1.287 55.389 54.000 0.169 0.000 0.828 158 D CB -0.163 40.711 40.800 0.123 0.000 0.967 158 D HN 0.719 nan 8.370 nan 0.000 0.464 159 G N -0.819 108.036 108.800 0.093 0.000 2.291 159 G HA2 0.040 4.001 3.960 0.001 0.000 0.249 159 G HA3 0.040 4.001 3.960 0.001 0.000 0.249 159 G C -2.742 172.145 174.900 -0.022 0.000 1.340 159 G CA -0.660 44.463 45.100 0.038 0.000 1.017 159 G HN -0.040 nan 8.290 nan 0.000 0.470 160 P HA 0.442 nan 4.420 nan 0.000 0.235 160 P C 0.455 177.701 177.300 -0.090 0.000 1.720 160 P CA 1.682 64.733 63.100 -0.081 0.000 1.003 160 P CB 0.002 31.664 31.700 -0.063 0.000 1.968 161 G N 0.142 108.882 108.800 -0.101 0.000 2.356 161 G HA2 0.148 4.109 3.960 0.001 0.000 0.300 161 G HA3 0.148 4.109 3.960 0.001 0.000 0.300 161 G C -0.612 174.247 174.900 -0.068 0.000 1.331 161 G CA -0.277 44.766 45.100 -0.095 0.000 0.905 161 G HN 0.263 nan 8.290 nan 0.000 0.587 162 N N -2.174 116.488 118.700 -0.062 0.000 1.424 162 N HA -0.281 4.460 4.740 0.001 0.000 0.147 162 N C 0.564 176.053 175.510 -0.035 0.000 0.709 162 N CA 1.850 54.878 53.050 -0.036 0.000 1.052 162 N CB -1.000 37.486 38.487 -0.002 0.000 1.281 162 N HN 1.247 nan 8.380 nan 0.000 0.478 163 V N 2.343 122.268 119.914 0.018 0.000 2.458 163 V HA -0.031 4.090 4.120 0.001 0.000 0.287 163 V C 1.363 177.449 176.094 -0.013 0.000 1.009 163 V CA 0.714 63.048 62.300 0.056 0.000 1.091 163 V CB -0.183 31.750 31.823 0.183 0.000 0.960 163 V HN 0.329 nan 8.190 nan 0.000 0.476 164 L N 4.182 125.384 121.223 -0.035 0.000 2.298 164 L HA 0.487 4.828 4.340 0.001 0.000 0.209 164 L C 0.927 177.802 176.870 0.009 0.000 1.084 164 L CA 0.986 55.794 54.840 -0.053 0.000 0.816 164 L CB -0.076 41.953 42.059 -0.050 0.000 0.967 164 L HN 0.766 nan 8.230 nan 0.000 0.460 165 A N -0.761 122.077 122.820 0.030 0.000 2.586 165 A HA 0.589 4.909 4.320 0.001 0.000 0.291 165 A C -1.529 176.111 177.584 0.093 0.000 1.062 165 A CA -0.552 51.458 52.037 -0.045 0.000 0.666 165 A CB 0.964 19.838 19.000 -0.210 0.000 1.281 165 A HN 0.368 nan 8.150 nan 0.000 0.421 166 H N -0.763 118.352 119.070 0.076 0.000 3.038 166 H HA 0.840 5.397 4.556 0.001 0.000 0.362 166 H C -0.714 174.441 175.328 -0.289 0.000 1.167 166 H CA -0.517 55.480 56.048 -0.085 0.000 1.197 166 H CB 1.726 31.426 29.762 -0.103 0.000 1.840 166 H HN 1.320 nan 8.280 nan 0.000 0.540 167 A N 2.585 125.292 122.820 -0.189 0.000 2.430 167 A HA 0.609 4.929 4.320 0.001 0.000 0.300 167 A C -1.860 175.426 177.584 -0.496 0.000 1.124 167 A CA -0.794 51.087 52.037 -0.260 0.000 0.766 167 A CB 1.423 20.415 19.000 -0.013 0.000 1.328 167 A HN 0.589 nan 8.150 nan 0.000 0.424 168 Y N 0.350 120.546 120.300 -0.173 0.000 2.420 168 Y HA 0.563 5.114 4.550 0.001 0.000 0.334 168 Y C 0.992 176.717 175.900 -0.292 0.000 1.094 168 Y CA 0.090 58.038 58.100 -0.253 0.000 1.126 168 Y CB 1.641 39.946 38.460 -0.258 0.000 1.217 168 Y HN 0.905 nan 8.280 nan 0.000 0.462 169 A N 3.749 126.298 122.820 -0.450 0.000 2.429 169 A HA 0.304 4.624 4.320 0.001 0.000 0.242 169 A C -2.511 174.833 177.584 -0.400 0.000 1.088 169 A CA -1.262 50.368 52.037 -0.679 0.000 0.784 169 A CB -0.550 17.691 19.000 -1.265 0.000 1.038 169 A HN 0.511 nan 8.150 nan 0.000 0.501 170 P HA 0.381 nan 4.420 nan 0.000 0.265 170 P C 0.528 177.286 177.300 -0.902 0.000 1.187 170 P CA 1.517 64.077 63.100 -0.900 0.000 0.766 170 P CB 0.624 31.674 31.700 -1.083 0.000 0.820 171 G N 2.646 110.760 108.800 -1.144 0.000 2.352 171 G HA2 0.239 4.200 3.960 0.001 0.000 0.283 171 G HA3 0.239 4.200 3.960 0.001 0.000 0.283 171 G C -3.318 171.398 174.900 -0.305 0.000 1.308 171 G CA -0.734 43.993 45.100 -0.622 0.000 0.892 171 G HN 0.368 nan 8.290 nan 0.000 0.504 172 P HA 0.570 nan 4.420 nan 0.000 0.280 172 P C 1.006 178.265 177.300 -0.068 0.000 1.272 172 P CA 1.294 64.372 63.100 -0.036 0.000 0.819 172 P CB 1.361 33.035 31.700 -0.043 0.000 1.122 173 G N 1.053 109.833 108.800 -0.033 0.000 2.550 173 G HA2 -0.344 3.617 3.960 0.001 0.000 0.277 173 G HA3 -0.344 3.617 3.960 0.001 0.000 0.277 173 G C 0.839 175.673 174.900 -0.110 0.000 1.190 173 G CA 0.207 45.260 45.100 -0.080 0.000 0.971 173 G HN 0.573 nan 8.290 nan 0.000 0.559 174 I N 2.330 122.761 120.570 -0.231 0.000 3.083 174 I HA 0.002 4.173 4.170 0.001 0.000 0.273 174 I C 0.845 176.715 176.117 -0.411 0.000 1.297 174 I CA 0.211 61.295 61.300 -0.360 0.000 1.452 174 I CB -0.449 37.185 38.000 -0.610 0.000 1.078 174 I HN 0.353 nan 8.210 nan 0.000 0.484 175 N N 1.395 119.932 118.700 -0.271 0.000 2.518 175 N HA 0.091 4.832 4.740 0.001 0.000 0.266 175 N C 0.970 176.492 175.510 0.020 0.000 1.196 175 N CA 1.170 54.120 53.050 -0.166 0.000 0.947 175 N CB 1.058 39.404 38.487 -0.234 0.000 1.098 175 N HN 0.382 nan 8.380 nan 0.000 0.450 176 G N 1.130 109.992 108.800 0.103 0.000 2.184 176 G HA2 -0.228 3.733 3.960 0.001 0.000 0.264 176 G HA3 -0.228 3.733 3.960 0.001 0.000 0.264 176 G C -0.388 174.646 174.900 0.223 0.000 0.975 176 G CA 0.128 45.404 45.100 0.294 0.000 0.642 176 G HN 0.591 nan 8.290 nan 0.000 0.536 177 D N 0.370 120.863 120.400 0.154 0.000 2.294 177 D HA 0.710 5.350 4.640 0.001 0.000 0.250 177 D C 0.391 176.692 176.300 0.002 0.000 1.058 177 D CA 0.650 54.705 54.000 0.092 0.000 0.950 177 D CB 1.560 42.395 40.800 0.058 0.000 1.158 177 D HN 0.766 nan 8.370 nan 0.000 0.453 178 A N 1.221 124.023 122.820 -0.030 0.000 2.330 178 A HA 0.542 4.863 4.320 0.001 0.000 0.313 178 A C -1.124 176.384 177.584 -0.126 0.000 1.124 178 A CA -0.623 51.320 52.037 -0.156 0.000 0.774 178 A CB 0.542 19.486 19.000 -0.094 0.000 1.198 178 A HN 0.658 nan 8.150 nan 0.000 0.465 179 H N 0.729 119.697 119.070 -0.170 0.000 2.495 179 H HA 0.565 5.122 4.556 0.001 0.000 0.348 179 H C -1.607 173.476 175.328 -0.409 0.000 1.113 179 H CA -0.493 55.516 56.048 -0.065 0.000 1.195 179 H CB 1.828 31.780 29.762 0.317 0.000 1.521 179 H HN 0.570 nan 8.280 nan 0.000 0.509 180 F N 1.144 121.019 119.950 -0.124 0.000 2.449 180 F HA 0.092 4.620 4.527 0.001 0.000 0.342 180 F C 0.288 175.923 175.800 -0.275 0.000 1.127 180 F CA -1.076 56.721 58.000 -0.338 0.000 0.975 180 F CB 1.163 39.624 39.000 -0.898 0.000 1.146 180 F HN 0.520 nan 8.300 nan 0.000 0.444 181 D N 2.999 123.103 120.400 -0.493 0.000 2.356 181 D HA -0.083 4.557 4.640 0.001 0.000 0.272 181 D C 0.947 177.338 176.300 0.151 0.000 1.337 181 D CA 0.596 54.171 54.000 -0.708 0.000 0.970 181 D CB 0.360 40.585 40.800 -0.958 0.000 1.092 181 D HN 0.482 nan 8.370 nan 0.000 0.516 182 D N 2.413 122.947 120.400 0.223 0.000 2.378 182 D HA -0.122 4.519 4.640 0.001 0.000 0.222 182 D C 0.636 177.001 176.300 0.109 0.000 0.980 182 D CA 0.345 54.556 54.000 0.351 0.000 0.907 182 D CB 0.312 41.279 40.800 0.277 0.000 0.899 182 D HN 0.448 nan 8.370 nan 0.000 0.527 183 D N 0.547 120.951 120.400 0.006 0.000 2.378 183 D HA -0.056 4.585 4.640 0.001 0.000 0.222 183 D C 0.378 176.591 176.300 -0.145 0.000 0.980 183 D CA 0.615 54.585 54.000 -0.050 0.000 0.907 183 D CB 0.312 41.089 40.800 -0.039 0.000 0.899 183 D HN 0.342 nan 8.370 nan 0.000 0.527 184 E N 0.222 120.270 120.200 -0.253 0.000 2.250 184 E HA 0.201 4.551 4.350 0.001 0.000 0.269 184 E C -0.064 176.180 176.600 -0.593 0.000 1.018 184 E CA -0.611 55.482 56.400 -0.511 0.000 0.873 184 E CB 0.881 30.060 29.700 -0.869 0.000 1.134 184 E HN -0.130 nan 8.360 nan 0.000 0.403 185 Q N 1.431 120.908 119.800 -0.537 0.000 2.503 185 Q HA 0.145 4.485 4.340 0.001 0.000 0.227 185 Q C -1.482 174.267 176.000 -0.420 0.000 1.109 185 Q CA -0.228 55.356 55.803 -0.366 0.000 0.922 185 Q CB -0.121 28.490 28.738 -0.211 0.000 1.249 185 Q HN 0.345 nan 8.270 nan 0.000 0.530 186 W N 2.692 123.968 121.300 -0.041 0.000 2.223 186 W HA 0.262 4.923 4.660 0.001 0.000 0.334 186 W C 0.672 177.181 176.519 -0.016 0.000 1.334 186 W CA -0.038 57.297 57.345 -0.018 0.000 1.246 186 W CB 0.709 30.167 29.460 -0.002 0.000 1.184 186 W HN 0.535 nan 8.180 nan 0.000 0.563 187 T N -0.919 113.767 114.554 0.219 0.000 2.883 187 T HA 0.308 4.659 4.350 0.001 0.000 0.296 187 T C 0.302 175.093 174.700 0.151 0.000 1.117 187 T CA -1.171 61.011 62.100 0.136 0.000 1.006 187 T CB 2.094 71.005 68.868 0.072 0.000 1.191 187 T HN 0.531 nan 8.240 nan 0.000 0.508 188 K N 0.074 120.534 120.400 0.100 0.000 2.365 188 K HA 0.050 4.370 4.320 0.001 0.000 0.197 188 K C 0.142 176.789 176.600 0.078 0.000 1.042 188 K CA 0.837 57.174 56.287 0.083 0.000 0.987 188 K CB 0.041 32.569 32.500 0.047 0.000 0.779 188 K HN 0.782 nan 8.250 nan 0.000 0.484 189 D N -2.093 118.355 120.400 0.080 0.000 2.720 189 D HA 0.035 4.676 4.640 0.001 0.000 0.232 189 D C 0.188 176.548 176.300 0.101 0.000 1.173 189 D CA -0.409 53.636 54.000 0.075 0.000 1.082 189 D CB 0.184 41.013 40.800 0.048 0.000 1.235 189 D HN -0.131 nan 8.370 nan 0.000 0.636 190 T N -1.505 113.101 114.554 0.086 0.000 3.206 190 T HA 0.122 4.472 4.350 0.001 0.000 0.253 190 T C 1.346 176.096 174.700 0.084 0.000 1.042 190 T CA 0.546 62.710 62.100 0.105 0.000 0.931 190 T CB -0.666 68.253 68.868 0.084 0.000 1.029 190 T HN 0.609 nan 8.240 nan 0.000 0.564 191 T N -1.450 113.138 114.554 0.057 0.000 3.014 191 T HA 0.292 4.642 4.350 0.001 0.000 0.263 191 T C 1.480 176.183 174.700 0.005 0.000 1.078 191 T CA 0.650 62.767 62.100 0.029 0.000 1.135 191 T CB -0.010 68.867 68.868 0.014 0.000 0.895 191 T HN 0.405 nan 8.240 nan 0.000 0.480 192 G N 0.655 109.453 108.800 -0.003 0.000 3.244 192 G HA2 0.489 4.450 3.960 0.001 0.000 0.197 192 G HA3 0.489 4.450 3.960 0.001 0.000 0.197 192 G C -0.845 173.988 174.900 -0.111 0.000 1.531 192 G CA -0.316 44.734 45.100 -0.083 0.000 0.747 192 G HN 0.308 nan 8.290 nan 0.000 0.763 193 T N 2.007 116.411 114.554 -0.250 0.000 2.788 193 T HA 0.329 4.679 4.350 0.001 0.000 0.296 193 T C -0.174 174.560 174.700 0.056 0.000 1.009 193 T CA -0.480 61.407 62.100 -0.355 0.000 0.949 193 T CB 0.808 69.161 68.868 -0.858 0.000 0.946 193 T HN 0.380 nan 8.240 nan 0.000 0.453 194 N N 3.520 122.396 118.700 0.294 0.000 2.434 194 N HA -0.023 4.717 4.740 0.001 0.000 0.268 194 N C 1.077 176.853 175.510 0.444 0.000 1.256 194 N CA -0.327 52.938 53.050 0.359 0.000 0.914 194 N CB 0.615 39.309 38.487 0.346 0.000 1.088 194 N HN 0.423 nan 8.380 nan 0.000 0.478 195 L N 6.715 128.202 121.223 0.440 0.000 2.042 195 L HA -0.135 4.206 4.340 0.001 0.000 0.210 195 L C 1.835 178.782 176.870 0.129 0.000 1.076 195 L CA 1.733 56.738 54.840 0.275 0.000 0.749 195 L CB -1.003 41.125 42.059 0.116 0.000 0.893 195 L HN 0.659 nan 8.230 nan 0.000 0.432 196 F N -0.664 119.307 119.950 0.036 0.000 2.102 196 F HA -0.236 4.291 4.527 0.001 0.000 0.298 196 F C 2.145 177.923 175.800 -0.038 0.000 1.105 196 F CA 1.845 59.817 58.000 -0.046 0.000 1.239 196 F CB -0.639 38.299 39.000 -0.104 0.000 0.991 196 F HN 0.147 nan 8.300 nan 0.000 0.474 197 L N 0.151 121.208 121.223 -0.277 0.000 2.012 197 L HA -0.175 4.166 4.340 0.001 0.000 0.210 197 L C 2.317 179.130 176.870 -0.095 0.000 1.073 197 L CA 1.758 56.394 54.840 -0.340 0.000 0.748 197 L CB -0.924 41.161 42.059 0.042 0.000 0.891 197 L HN 0.117 nan 8.230 nan 0.000 0.431 198 V N -0.576 119.436 119.914 0.163 0.000 2.453 198 V HA -0.200 3.920 4.120 0.001 0.000 0.247 198 V C 2.696 178.958 176.094 0.280 0.000 1.048 198 V CA 1.352 63.822 62.300 0.284 0.000 1.049 198 V CB -1.293 30.803 31.823 0.456 0.000 0.672 198 V HN 0.548 nan 8.190 nan 0.000 0.457 199 A N 0.278 123.224 122.820 0.210 0.000 1.933 199 A HA -0.104 4.217 4.320 0.001 0.000 0.218 199 A C 2.417 180.073 177.584 0.119 0.000 1.175 199 A CA 2.013 54.193 52.037 0.238 0.000 0.628 199 A CB -0.707 18.312 19.000 0.032 0.000 0.814 199 A HN 0.560 nan 8.150 nan 0.000 0.444 200 A N -1.101 121.668 122.820 -0.086 0.000 1.933 200 A HA -0.153 4.168 4.320 0.001 0.000 0.218 200 A C 1.987 179.776 177.584 0.341 0.000 1.175 200 A CA 1.999 54.044 52.037 0.013 0.000 0.628 200 A CB -0.793 17.921 19.000 -0.476 0.000 0.814 200 A HN 0.792 nan 8.150 nan 0.000 0.444 201 H N -0.468 118.687 119.070 0.142 0.000 2.357 201 H HA -0.054 4.502 4.556 0.001 0.000 0.301 201 H C 1.952 177.334 175.328 0.090 0.000 1.082 201 H CA 1.702 57.845 56.048 0.158 0.000 1.342 201 H CB 0.143 29.993 29.762 0.145 0.000 1.389 201 H HN 0.353 nan 8.280 nan 0.000 0.511 202 E N 0.552 120.908 120.200 0.259 0.000 2.047 202 E HA -0.114 4.237 4.350 0.001 0.000 0.191 202 E C 2.418 179.079 176.600 0.103 0.000 0.987 202 E CA 1.051 57.572 56.400 0.202 0.000 0.799 202 E CB -0.201 29.540 29.700 0.069 0.000 0.752 202 E HN 0.616 nan 8.360 nan 0.000 0.449 203 I N 0.885 121.513 120.570 0.096 0.000 2.830 203 I HA -0.109 4.061 4.170 0.001 0.000 0.263 203 I C 2.284 178.250 176.117 -0.252 0.000 1.230 203 I CA 0.724 62.023 61.300 -0.002 0.000 1.480 203 I CB -0.419 37.590 38.000 0.015 0.000 1.095 203 I HN 0.080 nan 8.210 nan 0.000 0.455 204 G N 0.576 109.188 108.800 -0.314 0.000 2.446 204 G HA2 -0.265 3.696 3.960 0.001 0.000 0.217 204 G HA3 -0.265 3.696 3.960 0.001 0.000 0.217 204 G C 1.524 176.227 174.900 -0.327 0.000 1.168 204 G CA 0.771 45.483 45.100 -0.647 0.000 0.771 204 G HN 0.353 nan 8.290 nan 0.000 0.551 205 H N 0.796 119.825 119.070 -0.068 0.000 2.353 205 H HA 0.004 4.561 4.556 0.001 0.000 0.300 205 H C 2.981 178.414 175.328 0.175 0.000 1.090 205 H CA 1.417 57.559 56.048 0.156 0.000 1.327 205 H CB -0.473 29.372 29.762 0.137 0.000 1.383 205 H HN 0.289 nan 8.280 nan 0.000 0.508 206 S N 0.419 116.240 115.700 0.202 0.000 2.500 206 S HA -0.025 4.446 4.470 0.001 0.000 0.239 206 S C 2.064 176.866 174.600 0.338 0.000 0.989 206 S CA 0.572 58.904 58.200 0.220 0.000 0.951 206 S CB 0.012 63.323 63.200 0.185 0.000 0.759 206 S HN 0.290 nan 8.310 nan 0.000 0.523 207 L N -0.570 120.777 121.223 0.206 0.000 2.731 207 L HA 0.355 4.695 4.340 0.001 0.000 0.240 207 L C 1.484 178.535 176.870 0.302 0.000 1.120 207 L CA 0.360 55.382 54.840 0.303 0.000 0.913 207 L CB 0.421 42.502 42.059 0.038 0.000 1.213 207 L HN 0.442 nan 8.230 nan 0.000 0.515 208 G N 0.288 109.238 108.800 0.250 0.000 2.234 208 G HA2 -0.120 3.841 3.960 0.001 0.000 0.153 208 G HA3 -0.120 3.841 3.960 0.001 0.000 0.153 208 G C -0.164 174.928 174.900 0.320 0.000 1.013 208 G CA -0.672 44.634 45.100 0.344 0.000 0.712 208 G HN 0.053 nan 8.290 nan 0.000 0.491 209 L N 0.867 122.158 121.223 0.113 0.000 2.325 209 L HA 0.774 5.115 4.340 0.001 0.000 0.279 209 L C 0.460 177.138 176.870 -0.320 0.000 1.054 209 L CA -1.102 53.678 54.840 -0.101 0.000 0.804 209 L CB 1.133 43.079 42.059 -0.188 0.000 1.200 209 L HN 0.102 nan 8.230 nan 0.000 0.436 210 F N 1.228 120.819 119.950 -0.598 0.000 2.544 210 F HA 0.397 4.925 4.527 0.001 0.000 0.378 210 F C 0.456 176.104 175.800 -0.253 0.000 1.112 210 F CA -0.987 56.580 58.000 -0.721 0.000 1.115 210 F CB 0.728 39.265 39.000 -0.771 0.000 1.436 210 F HN 0.346 nan 8.300 nan 0.000 0.496 211 H N 0.529 119.006 119.070 -0.989 0.000 2.886 211 H HA 0.269 4.826 4.556 0.001 0.000 0.329 211 H C -0.021 175.180 175.328 -0.211 0.000 1.044 211 H CA 0.057 55.786 56.048 -0.532 0.000 1.456 211 H CB 0.790 30.163 29.762 -0.649 0.000 1.464 211 H HN 0.431 nan 8.280 nan 0.000 0.573 212 S N 1.633 117.416 115.700 0.139 0.000 2.693 212 S HA 0.449 4.919 4.470 0.001 0.000 0.276 212 S C 1.093 175.852 174.600 0.265 0.000 1.192 212 S CA -0.154 58.164 58.200 0.197 0.000 0.994 212 S CB 1.135 64.464 63.200 0.215 0.000 1.012 212 S HN 0.751 nan 8.310 nan 0.000 0.550 213 A N 2.586 125.531 122.820 0.208 0.000 2.014 213 A HA 0.281 4.602 4.320 0.001 0.000 0.210 213 A C 0.503 178.137 177.584 0.084 0.000 1.188 213 A CA 0.025 52.179 52.037 0.195 0.000 0.731 213 A CB -0.782 18.287 19.000 0.115 0.000 0.858 213 A HN 0.818 nan 8.150 nan 0.000 0.464 214 N N 1.252 119.974 118.700 0.037 0.000 2.447 214 N HA 0.160 4.900 4.740 0.001 0.000 0.263 214 N C 1.143 176.447 175.510 -0.343 0.000 1.226 214 N CA 0.855 53.849 53.050 -0.092 0.000 0.906 214 N CB 0.783 39.261 38.487 -0.015 0.000 1.060 214 N HN 0.391 nan 8.380 nan 0.000 0.468 215 T N -1.350 112.886 114.554 -0.530 0.000 2.995 215 T HA -0.103 4.247 4.350 0.001 0.000 0.269 215 T C 1.226 175.708 174.700 -0.364 0.000 1.091 215 T CA 0.813 62.411 62.100 -0.836 0.000 1.128 215 T CB -0.024 68.536 68.868 -0.512 0.000 0.891 215 T HN 0.476 nan 8.240 nan 0.000 0.492 216 E N 0.996 121.073 120.200 -0.206 0.000 2.474 216 E HA 0.502 4.853 4.350 0.001 0.000 0.195 216 E C 0.496 177.065 176.600 -0.052 0.000 1.039 216 E CA -0.154 56.168 56.400 -0.130 0.000 0.881 216 E CB 0.026 29.651 29.700 -0.125 0.000 0.970 216 E HN 0.685 nan 8.360 nan 0.000 0.486 217 A N 0.459 123.283 122.820 0.007 0.000 2.331 217 A HA 0.261 4.581 4.320 0.001 0.000 0.283 217 A C 0.847 178.550 177.584 0.199 0.000 1.142 217 A CA -0.461 51.627 52.037 0.085 0.000 0.812 217 A CB 0.483 19.547 19.000 0.106 0.000 1.074 217 A HN 0.355 nan 8.150 nan 0.000 0.497 218 L N 2.423 123.761 121.223 0.193 0.000 2.081 218 L HA -0.136 4.205 4.340 0.001 0.000 0.212 218 L C 1.674 178.794 176.870 0.417 0.000 1.080 218 L CA 1.976 56.996 54.840 0.300 0.000 0.754 218 L CB -0.363 41.862 42.059 0.278 0.000 0.893 218 L HN 0.679 nan 8.230 nan 0.000 0.433 219 M N -1.163 118.618 119.600 0.302 0.000 2.682 219 M HA 0.017 4.497 4.480 0.001 0.000 0.235 219 M C -0.170 176.351 176.300 0.368 0.000 1.114 219 M CA -0.041 55.389 55.300 0.217 0.000 1.053 219 M CB -1.619 31.004 32.600 0.038 0.000 1.599 219 M HN 0.205 nan 8.290 nan 0.000 0.520 220 Y N 3.979 124.412 120.300 0.222 0.000 2.359 220 Y HA 0.258 4.808 4.550 0.001 0.000 0.334 220 Y C -1.580 174.350 175.900 0.049 0.000 1.058 220 Y CA -2.647 55.520 58.100 0.110 0.000 1.244 220 Y CB 0.790 39.312 38.460 0.103 0.000 1.187 220 Y HN 0.046 nan 8.280 nan 0.000 0.510 221 P HA -0.013 nan 4.420 nan 0.000 0.262 221 P C -0.892 176.083 177.300 -0.542 0.000 1.647 221 P CA 0.496 63.220 63.100 -0.627 0.000 0.865 221 P CB -0.132 30.955 31.700 -1.021 0.000 1.834 222 L N 1.535 122.501 121.223 -0.428 0.000 2.372 222 L HA 0.339 4.680 4.340 0.001 0.000 0.274 222 L C -0.963 175.697 176.870 -0.351 0.000 0.988 222 L CA -1.225 53.385 54.840 -0.383 0.000 0.833 222 L CB 1.448 43.279 42.059 -0.381 0.000 1.236 222 L HN 0.018 nan 8.230 nan 0.000 0.410 223 Y N 5.397 125.514 120.300 -0.305 0.000 2.584 223 Y HA 0.186 4.737 4.550 0.001 0.000 0.351 223 Y C 0.498 176.282 175.900 -0.194 0.000 1.030 223 Y CA -0.077 57.910 58.100 -0.189 0.000 1.332 223 Y CB 0.057 38.448 38.460 -0.116 0.000 1.148 223 Y HN 0.465 nan 8.280 nan 0.000 0.528 224 H N 3.620 122.464 119.070 -0.375 0.000 2.732 224 H HA 0.064 4.620 4.556 0.001 0.000 0.351 224 H C 0.403 175.584 175.328 -0.244 0.000 1.090 224 H CA 0.357 56.265 56.048 -0.234 0.000 1.431 224 H CB 1.156 30.833 29.762 -0.141 0.000 1.447 224 H HN 0.650 nan 8.280 nan 0.000 0.582 225 S N 3.762 119.499 115.700 0.062 0.000 2.667 225 S HA 0.137 4.607 4.470 0.001 0.000 0.251 225 S C 0.827 175.453 174.600 0.044 0.000 1.075 225 S CA -0.384 57.848 58.200 0.053 0.000 1.130 225 S CB -0.474 62.765 63.200 0.066 0.000 0.795 225 S HN 0.306 nan 8.310 nan 0.000 0.462 226 L N 1.694 122.933 121.223 0.027 0.000 2.367 226 L HA 0.189 4.529 4.340 0.001 0.000 0.275 226 L C 0.606 177.485 176.870 0.014 0.000 1.129 226 L CA 0.004 54.849 54.840 0.009 0.000 0.839 226 L CB 0.644 42.696 42.059 -0.013 0.000 1.133 226 L HN 0.078 nan 8.230 nan 0.000 0.453 227 T N 1.099 115.663 114.554 0.016 0.000 3.218 227 T HA 0.202 4.553 4.350 0.001 0.000 0.236 227 T C -0.664 174.047 174.700 0.018 0.000 1.005 227 T CA -0.179 61.934 62.100 0.021 0.000 1.055 227 T CB -0.570 68.310 68.868 0.020 0.000 1.136 227 T HN 0.445 nan 8.240 nan 0.000 0.577 228 D N 0.809 121.222 120.400 0.021 0.000 2.878 228 D HA 0.350 4.991 4.640 0.001 0.000 0.211 228 D C -0.425 175.901 176.300 0.044 0.000 1.271 228 D CA -0.605 53.410 54.000 0.024 0.000 0.845 228 D CB 1.625 42.431 40.800 0.009 0.000 1.679 228 D HN 0.097 nan 8.370 nan 0.000 0.536 229 L N 3.061 124.321 121.223 0.062 0.000 4.478 229 L HA 0.141 4.482 4.340 0.001 0.000 0.444 229 L C 1.711 178.646 176.870 0.108 0.000 1.013 229 L CA 1.252 56.158 54.840 0.110 0.000 1.688 229 L CB -0.341 41.781 42.059 0.105 0.000 1.834 229 L HN 0.557 nan 8.230 nan 0.000 0.629 230 T N -0.209 114.382 114.554 0.061 0.000 2.737 230 T HA -0.205 4.145 4.350 0.001 0.000 0.269 230 T C 0.896 175.626 174.700 0.050 0.000 1.040 230 T CA 1.584 63.706 62.100 0.037 0.000 1.142 230 T CB -0.737 68.142 68.868 0.019 0.000 0.861 230 T HN 0.497 nan 8.240 nan 0.000 0.456 231 R N 0.743 121.281 120.500 0.064 0.000 2.346 231 R HA 0.616 4.956 4.340 0.001 0.000 0.309 231 R C -1.137 175.226 176.300 0.104 0.000 1.119 231 R CA -0.750 55.385 56.100 0.058 0.000 1.112 231 R CB -0.099 30.209 30.300 0.014 0.000 1.132 231 R HN 0.284 nan 8.270 nan 0.000 0.538 232 F N 3.939 123.888 119.950 -0.002 0.000 2.399 232 F HA 0.543 5.071 4.527 0.001 0.000 0.334 232 F C -0.129 175.673 175.800 0.003 0.000 1.097 232 F CA -0.733 57.284 58.000 0.028 0.000 1.076 232 F CB 0.993 40.065 39.000 0.120 0.000 1.162 232 F HN 0.475 nan 8.300 nan 0.000 0.495 233 R N 6.732 126.630 120.500 -1.004 0.000 2.626 233 R HA 0.431 4.772 4.340 0.001 0.000 0.274 233 R C -2.212 173.536 176.300 -0.921 0.000 1.031 233 R CA -0.899 54.784 56.100 -0.695 0.000 0.898 233 R CB 1.121 31.214 30.300 -0.345 0.000 1.222 233 R HN 0.783 nan 8.270 nan 0.000 0.455 234 L N 2.678 123.584 121.223 -0.529 0.000 2.380 234 L HA 0.157 4.498 4.340 0.001 0.000 0.273 234 L C 0.961 177.677 176.870 -0.258 0.000 1.138 234 L CA -0.172 54.438 54.840 -0.383 0.000 0.832 234 L CB 1.467 43.360 42.059 -0.276 0.000 1.124 234 L HN 0.963 nan 8.230 nan 0.000 0.454 235 S N 1.953 117.542 115.700 -0.184 0.000 2.608 235 S HA 0.007 4.477 4.470 0.001 0.000 0.261 235 S C 0.606 175.166 174.600 -0.068 0.000 1.314 235 S CA -0.454 57.675 58.200 -0.117 0.000 0.992 235 S CB 1.380 64.534 63.200 -0.076 0.000 0.935 235 S HN 0.640 nan 8.310 nan 0.000 0.564 236 Q N 0.313 120.085 119.800 -0.048 0.000 2.167 236 Q HA -0.076 4.264 4.340 0.001 0.000 0.202 236 Q C 1.265 177.263 176.000 -0.004 0.000 0.970 236 Q CA 1.904 57.693 55.803 -0.024 0.000 0.855 236 Q CB -0.495 28.233 28.738 -0.016 0.000 0.911 236 Q HN 0.811 nan 8.270 nan 0.000 0.438 237 D N -0.183 120.225 120.400 0.012 0.000 2.317 237 D HA -0.089 4.551 4.640 0.001 0.000 0.211 237 D C 0.719 177.022 176.300 0.005 0.000 0.966 237 D CA 0.496 54.519 54.000 0.040 0.000 0.876 237 D CB 0.202 41.059 40.800 0.094 0.000 0.927 237 D HN 0.341 nan 8.370 nan 0.000 0.519 238 D N 0.516 120.933 120.400 0.027 0.000 2.091 238 D HA -0.039 4.601 4.640 0.001 0.000 0.199 238 D C 2.345 178.693 176.300 0.081 0.000 0.980 238 D CA 0.375 54.433 54.000 0.096 0.000 0.831 238 D CB 0.028 40.904 40.800 0.126 0.000 0.987 238 D HN 0.268 nan 8.370 nan 0.000 0.460 239 I N 1.457 122.054 120.570 0.045 0.000 2.264 239 I HA -0.262 3.909 4.170 0.001 0.000 0.248 239 I C 1.808 177.902 176.117 -0.038 0.000 1.111 239 I CA 0.839 62.165 61.300 0.043 0.000 1.382 239 I CB -0.263 37.747 38.000 0.015 0.000 1.060 239 I HN -0.088 nan 8.210 nan 0.000 0.418 240 N N 1.048 119.685 118.700 -0.103 0.000 2.309 240 N HA -0.086 4.655 4.740 0.001 0.000 0.182 240 N C 1.839 176.978 175.510 -0.618 0.000 1.018 240 N CA 1.366 54.308 53.050 -0.180 0.000 0.876 240 N CB -0.503 37.957 38.487 -0.044 0.000 0.972 240 N HN 0.416 nan 8.380 nan 0.000 0.434 241 G N 0.368 108.677 108.800 -0.818 0.000 2.395 241 G HA2 -0.120 3.840 3.960 0.001 0.000 0.214 241 G HA3 -0.120 3.840 3.960 0.001 0.000 0.214 241 G C 1.493 176.059 174.900 -0.557 0.000 1.177 241 G CA 0.101 44.371 45.100 -1.383 0.000 0.794 241 G HN 0.230 nan 8.290 nan 0.000 0.532 242 I N 0.589 121.043 120.570 -0.192 0.000 2.546 242 I HA -0.015 4.155 4.170 0.001 0.000 0.255 242 I C 2.658 178.815 176.117 0.068 0.000 1.163 242 I CA 0.989 62.292 61.300 0.006 0.000 1.457 242 I CB -0.045 38.055 38.000 0.166 0.000 1.092 242 I HN 0.198 nan 8.210 nan 0.000 0.434 243 Q N -0.892 118.914 119.800 0.009 0.000 2.311 243 Q HA -0.044 4.296 4.340 0.001 0.000 0.203 243 Q C 2.074 178.085 176.000 0.018 0.000 0.954 243 Q CA 1.166 56.998 55.803 0.048 0.000 0.885 243 Q CB 0.022 28.784 28.738 0.040 0.000 0.963 243 Q HN 0.382 nan 8.270 nan 0.000 0.471 244 S N 0.443 116.125 115.700 -0.031 0.000 2.522 244 S HA 0.046 4.516 4.470 0.001 0.000 0.227 244 S C 1.599 176.194 174.600 -0.009 0.000 0.986 244 S CA 0.579 58.802 58.200 0.039 0.000 0.929 244 S CB 0.163 63.478 63.200 0.193 0.000 0.769 244 S HN 0.275 nan 8.310 nan 0.000 0.529 245 L N -1.742 119.420 121.223 -0.101 0.000 2.388 245 L HA 0.241 4.581 4.340 0.001 0.000 0.209 245 L C 1.253 177.796 176.870 -0.545 0.000 1.061 245 L CA 0.725 55.365 54.840 -0.334 0.000 0.834 245 L CB -0.002 41.799 42.059 -0.430 0.000 1.029 245 L HN 0.264 nan 8.230 nan 0.000 0.473 246 Y N -0.445 119.877 120.300 0.037 0.000 2.452 246 Y HA 0.486 5.036 4.550 0.001 0.000 0.262 246 Y C 1.252 177.173 175.900 0.034 0.000 1.089 246 Y CA 0.045 58.168 58.100 0.037 0.000 1.262 246 Y CB 0.411 38.892 38.460 0.035 0.000 1.236 246 Y HN 0.087 nan 8.280 nan 0.000 0.512 247 G N 1.112 110.001 108.800 0.148 0.000 2.781 247 G HA2 -0.171 3.790 3.960 0.001 0.000 0.683 247 G HA3 -0.171 3.790 3.960 0.001 0.000 0.683 247 G C -3.022 171.944 174.900 0.109 0.000 1.390 247 G CA -1.252 43.912 45.100 0.106 0.000 0.850 247 G HN -0.036 nan 8.290 nan 0.000 0.557 248 P HA 0.352 nan 4.420 nan 0.000 0.272 248 P C -2.280 175.058 177.300 0.063 0.000 1.240 248 P CA -0.922 62.218 63.100 0.068 0.000 0.791 248 P CB 0.183 31.913 31.700 0.051 0.000 0.978 249 P HA 0.137 nan 4.420 nan 0.000 0.271 249 P C -1.949 175.374 177.300 0.038 0.000 1.216 249 P CA -1.040 62.088 63.100 0.047 0.000 0.776 249 P CB -0.442 31.285 31.700 0.045 0.000 0.881 250 P HA -0.137 nan 4.420 nan 0.000 0.220 250 P C 0.373 177.688 177.300 0.025 0.000 1.148 250 P CA 1.328 64.445 63.100 0.029 0.000 0.803 250 P CB -0.060 31.656 31.700 0.026 0.000 0.782 251 D N -2.605 117.810 120.400 0.025 0.000 2.349 251 D HA 0.048 4.688 4.640 0.001 0.000 0.214 251 D C 0.025 176.338 176.300 0.022 0.000 1.063 251 D CA 0.111 54.124 54.000 0.022 0.000 0.847 251 D CB -0.474 40.339 40.800 0.022 0.000 0.933 251 D HN -0.096 nan 8.370 nan 0.000 0.513 252 S N 2.067 117.782 115.700 0.024 0.000 2.480 252 S HA 0.472 4.943 4.470 0.001 0.000 0.286 252 S C -2.110 172.502 174.600 0.020 0.000 1.180 252 S CA -1.006 57.208 58.200 0.023 0.000 1.075 252 S CB 1.303 64.519 63.200 0.027 0.000 0.996 252 S HN 0.214 nan 8.310 nan 0.000 0.487 253 P HA 0.405 nan 4.420 nan 0.000 0.282 253 P C -0.928 176.381 177.300 0.015 0.000 1.249 253 P CA -0.446 62.663 63.100 0.015 0.000 0.806 253 P CB 0.844 32.551 31.700 0.012 0.000 0.984 254 E N 1.031 121.240 120.200 0.015 0.000 2.166 254 E HA 0.312 4.662 4.350 0.001 0.000 0.275 254 E C -0.304 176.303 176.600 0.012 0.000 0.941 254 E CA -0.431 55.978 56.400 0.015 0.000 0.784 254 E CB 0.812 30.523 29.700 0.018 0.000 1.115 254 E HN 0.321 nan 8.360 nan 0.000 0.399 255 T N 0.000 114.560 114.554 0.010 0.000 3.816 255 T HA 0.000 4.351 4.350 0.001 0.000 0.228 255 T CA 0.000 62.105 62.100 0.008 0.000 1.349 255 T CB 0.000 68.871 68.868 0.005 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658