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 1g4k_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 QSLYGPPP 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 0.000 175.821 175.800 0.036 0.000 0.967 83 F CA 0.000 58.031 58.000 0.051 0.000 1.383 83 F CB 0.000 39.035 39.000 0.059 0.000 1.145 84 R N 0.563 121.193 120.500 0.216 0.000 2.698 84 R HA 0.699 5.039 4.340 0.000 0.000 0.275 84 R C -1.016 175.392 176.300 0.180 0.000 1.001 84 R CA -0.654 55.512 56.100 0.110 0.000 0.896 84 R CB 2.579 32.924 30.300 0.075 0.000 1.218 84 R HN 0.974 nan 8.270 nan 0.000 0.462 85 T N -1.406 113.229 114.554 0.134 0.000 2.910 85 T HA 0.534 4.884 4.350 0.000 0.000 0.279 85 T C 0.144 174.823 174.700 -0.036 0.000 0.989 85 T CA -0.593 61.554 62.100 0.079 0.000 0.968 85 T CB 0.542 69.482 68.868 0.120 0.000 1.135 85 T HN 0.194 nan 8.240 nan 0.000 0.562 86 F N 1.435 121.393 119.950 0.012 0.000 2.406 86 F HA 0.412 4.939 4.527 0.000 0.000 0.327 86 F C -1.890 173.841 175.800 -0.115 0.000 1.153 86 F CA -2.008 55.917 58.000 -0.126 0.000 1.218 86 F CB -0.069 38.824 39.000 -0.177 0.000 1.215 86 F HN 0.350 nan 8.300 nan 0.000 0.570 87 P HA 0.141 nan 4.420 nan 0.000 0.264 87 P C 0.491 177.792 177.300 0.003 0.000 1.193 87 P CA 1.132 64.226 63.100 -0.009 0.000 0.763 87 P CB 0.431 32.102 31.700 -0.048 0.000 0.810 88 G N 3.429 112.225 108.800 -0.007 0.000 2.195 88 G HA2 -0.304 3.656 3.960 0.000 0.000 0.246 88 G HA3 -0.304 3.656 3.960 0.000 0.000 0.246 88 G C 0.510 175.400 174.900 -0.016 0.000 0.984 88 G CA -0.091 44.997 45.100 -0.020 0.000 0.633 88 G HN 0.618 nan 8.290 nan 0.000 0.525 89 I N 0.540 121.117 120.570 0.012 0.000 6.347 89 I HA -0.169 4.001 4.170 0.000 0.000 0.126 89 I C -1.234 174.863 176.117 -0.034 0.000 1.576 89 I CA 0.467 61.774 61.300 0.011 0.000 2.463 89 I CB -1.507 36.491 38.000 -0.004 0.000 2.990 89 I HN 0.320 nan 8.210 nan 0.000 0.281 90 P HA 0.264 nan 4.420 nan 0.000 0.269 90 P C -0.393 176.818 177.300 -0.149 0.000 1.209 90 P CA 0.214 63.232 63.100 -0.136 0.000 0.776 90 P CB 1.203 32.773 31.700 -0.217 0.000 0.876 91 K N 0.728 121.022 120.400 -0.177 0.000 2.579 91 K HA 0.375 4.695 4.320 0.000 0.000 0.284 91 K C -1.410 175.151 176.600 -0.065 0.000 0.990 91 K CA -1.067 55.148 56.287 -0.119 0.000 0.880 91 K CB 0.591 33.008 32.500 -0.139 0.000 1.488 91 K HN 0.198 nan 8.250 nan 0.000 0.425 92 W N 1.659 123.119 121.300 0.268 0.000 2.251 92 W HA 0.221 4.882 4.660 0.000 0.000 0.327 92 W C 0.925 177.535 176.519 0.151 0.000 1.361 92 W CA -0.615 56.823 57.345 0.155 0.000 1.234 92 W CB 0.616 30.111 29.460 0.059 0.000 1.212 92 W HN 0.304 nan 8.180 nan 0.000 0.557 93 R N 3.295 123.984 120.500 0.316 0.000 2.568 93 R HA 0.103 4.443 4.340 0.000 0.000 0.288 93 R C -0.267 176.128 176.300 0.158 0.000 1.077 93 R CA -0.004 56.211 56.100 0.191 0.000 1.102 93 R CB -0.689 29.680 30.300 0.115 0.000 1.278 93 R HN 0.578 nan 8.270 nan 0.000 0.560 94 K N -2.275 118.223 120.400 0.163 0.000 2.533 94 K HA 0.323 4.643 4.320 0.000 0.000 0.272 94 K C 0.298 176.845 176.600 -0.088 0.000 0.985 94 K CA -0.712 55.600 56.287 0.042 0.000 0.876 94 K CB 1.257 33.785 32.500 0.047 0.000 1.452 94 K HN -0.139 nan 8.250 nan 0.000 0.439 95 T N -3.034 111.370 114.554 -0.251 0.000 2.990 95 T HA 0.152 4.502 4.350 0.000 0.000 0.250 95 T C -0.139 174.192 174.700 -0.615 0.000 1.041 95 T CA 0.160 61.990 62.100 -0.450 0.000 1.010 95 T CB -0.463 68.117 68.868 -0.479 0.000 1.003 95 T HN 0.630 nan 8.240 nan 0.000 0.499 96 H N 0.928 119.871 119.070 -0.210 0.000 2.552 96 H HA 0.639 5.195 4.556 0.000 0.000 0.311 96 H C -0.951 174.198 175.328 -0.299 0.000 1.071 96 H CA -0.919 54.984 56.048 -0.241 0.000 1.307 96 H CB 0.865 30.544 29.762 -0.137 0.000 1.416 96 H HN 0.038 nan 8.280 nan 0.000 0.464 97 L N 2.582 123.614 121.223 -0.318 0.000 2.333 97 L HA 0.464 4.804 4.340 0.000 0.000 0.269 97 L C 0.396 177.229 176.870 -0.063 0.000 1.010 97 L CA -0.696 53.940 54.840 -0.341 0.000 0.818 97 L CB 1.907 43.627 42.059 -0.565 0.000 1.306 97 L HN 0.793 nan 8.230 nan 0.000 0.430 98 T N -0.683 113.842 114.554 -0.048 0.000 2.918 98 T HA 0.787 5.137 4.350 0.000 0.000 0.286 98 T C -0.668 174.116 174.700 0.140 0.000 1.026 98 T CA -0.583 61.547 62.100 0.049 0.000 1.031 98 T CB 1.647 70.494 68.868 -0.034 0.000 1.046 98 T HN 0.461 nan 8.240 nan 0.000 0.479 99 Y N -0.488 119.805 120.300 -0.011 0.000 2.581 99 Y HA 0.830 5.380 4.550 0.000 0.000 0.345 99 Y C -0.586 175.264 175.900 -0.084 0.000 1.036 99 Y CA -1.581 56.496 58.100 -0.037 0.000 1.042 99 Y CB 1.857 40.285 38.460 -0.053 0.000 1.289 99 Y HN 0.950 nan 8.280 nan 0.000 0.471 100 R N 3.205 123.663 120.500 -0.070 0.000 2.533 100 R HA 0.520 4.860 4.340 0.000 0.000 0.288 100 R C -1.899 174.366 176.300 -0.058 0.000 1.039 100 R CA -0.686 55.294 56.100 -0.200 0.000 0.909 100 R CB 1.398 31.622 30.300 -0.128 0.000 1.195 100 R HN 0.971 nan 8.270 nan 0.000 0.438 101 I N 6.189 126.698 120.570 -0.103 0.000 2.311 101 I HA 0.029 4.199 4.170 0.000 0.000 0.297 101 I C 1.398 177.463 176.117 -0.087 0.000 1.131 101 I CA -0.293 60.938 61.300 -0.115 0.000 1.289 101 I CB 1.216 39.089 38.000 -0.211 0.000 1.446 101 I HN 0.556 nan 8.210 nan 0.000 0.524 102 V N 5.633 125.530 119.914 -0.028 0.000 2.407 102 V HA -0.201 3.919 4.120 0.000 0.000 0.248 102 V C 0.744 176.882 176.094 0.073 0.000 1.055 102 V CA 1.660 63.981 62.300 0.036 0.000 1.049 102 V CB -1.048 30.809 31.823 0.058 0.000 0.662 102 V HN 1.008 nan 8.190 nan 0.000 0.455 103 N N -2.512 116.211 118.700 0.039 0.000 3.106 103 N HA 0.353 5.093 4.740 0.000 0.000 0.253 103 N C -1.527 173.992 175.510 0.015 0.000 1.506 103 N CA -0.924 52.213 53.050 0.144 0.000 0.876 103 N CB 1.246 39.834 38.487 0.167 0.000 1.452 103 N HN 0.029 nan 8.380 nan 0.000 0.542 104 Y N -1.454 118.854 120.300 0.012 0.000 2.553 104 Y HA 0.552 5.102 4.550 0.000 0.000 0.347 104 Y C 0.467 176.015 175.900 -0.586 0.000 1.019 104 Y CA -0.817 57.109 58.100 -0.290 0.000 1.032 104 Y CB 2.435 40.796 38.460 -0.165 0.000 1.284 104 Y HN 0.684 nan 8.280 nan 0.000 0.466 105 T N 2.217 116.136 114.554 -1.058 0.000 2.899 105 T HA 0.197 4.547 4.350 0.000 0.000 0.295 105 T C -1.884 172.665 174.700 -0.252 0.000 1.033 105 T CA -1.610 60.063 62.100 -0.712 0.000 1.084 105 T CB 0.815 69.195 68.868 -0.815 0.000 0.979 105 T HN 0.440 nan 8.240 nan 0.000 0.532 106 P HA 0.075 nan 4.420 nan 0.000 0.225 106 P C 0.610 177.892 177.300 -0.030 0.000 1.156 106 P CA 0.473 63.544 63.100 -0.049 0.000 0.787 106 P CB 0.181 31.873 31.700 -0.014 0.000 0.802 107 D N -1.385 119.010 120.400 -0.008 0.000 2.312 107 D HA 0.024 4.664 4.640 0.000 0.000 0.211 107 D C 0.490 176.808 176.300 0.031 0.000 0.964 107 D CA 1.011 55.033 54.000 0.036 0.000 0.877 107 D CB 0.058 40.927 40.800 0.114 0.000 0.924 107 D HN 0.114 nan 8.370 nan 0.000 0.515 108 L N -0.377 120.849 121.223 0.005 0.000 2.415 108 L HA 0.419 4.759 4.340 0.000 0.000 0.256 108 L C -2.314 174.549 176.870 -0.012 0.000 1.010 108 L CA -2.357 52.491 54.840 0.013 0.000 0.826 108 L CB 1.750 43.833 42.059 0.040 0.000 1.405 108 L HN -0.331 nan 8.230 nan 0.000 0.410 109 P HA 0.202 nan 4.420 nan 0.000 0.269 109 P C 0.165 177.445 177.300 -0.033 0.000 1.215 109 P CA -0.235 62.844 63.100 -0.035 0.000 0.780 109 P CB 0.567 32.253 31.700 -0.023 0.000 0.898 110 K N 1.001 121.337 120.400 -0.106 0.000 2.147 110 K HA -0.157 4.164 4.320 0.000 0.000 0.205 110 K C 0.996 177.615 176.600 0.030 0.000 1.049 110 K CA 1.425 57.630 56.287 -0.135 0.000 0.936 110 K CB -0.324 31.828 32.500 -0.579 0.000 0.722 110 K HN 0.443 nan 8.250 nan 0.000 0.446 111 D N 0.903 121.300 120.400 -0.005 0.000 2.178 111 D HA -0.109 4.531 4.640 0.000 0.000 0.201 111 D C 1.771 178.100 176.300 0.047 0.000 0.980 111 D CA 1.127 55.145 54.000 0.030 0.000 0.842 111 D CB -0.042 40.762 40.800 0.006 0.000 0.948 111 D HN 0.222 nan 8.370 nan 0.000 0.472 112 A N 0.122 122.966 122.820 0.040 0.000 1.970 112 A HA -0.046 4.274 4.320 0.000 0.000 0.216 112 A C 2.425 180.043 177.584 0.057 0.000 1.170 112 A CA 0.649 52.710 52.037 0.040 0.000 0.645 112 A CB -0.394 18.626 19.000 0.033 0.000 0.816 112 A HN 0.126 nan 8.150 nan 0.000 0.447 113 V N 0.619 120.585 119.914 0.087 0.000 2.307 113 V HA -0.219 3.901 4.120 0.000 0.000 0.245 113 V C 2.126 178.268 176.094 0.081 0.000 1.045 113 V CA 2.283 64.633 62.300 0.084 0.000 1.024 113 V CB -0.774 31.137 31.823 0.148 0.000 0.651 113 V HN 0.459 nan 8.190 nan 0.000 0.449 114 D N -0.283 120.210 120.400 0.155 0.000 2.144 114 D HA -0.149 4.491 4.640 0.000 0.000 0.199 114 D C 2.400 178.743 176.300 0.072 0.000 0.984 114 D CA 1.761 55.844 54.000 0.138 0.000 0.834 114 D CB -0.261 40.646 40.800 0.178 0.000 0.955 114 D HN 0.415 nan 8.370 nan 0.000 0.465 115 S N -0.357 115.373 115.700 0.051 0.000 2.387 115 S HA -0.043 4.427 4.470 0.000 0.000 0.226 115 S C 2.000 176.599 174.600 -0.002 0.000 1.026 115 S CA 1.204 59.413 58.200 0.014 0.000 0.972 115 S CB -0.109 63.091 63.200 0.001 0.000 0.814 115 S HN 0.218 nan 8.310 nan 0.000 0.477 116 A N 0.768 123.603 122.820 0.025 0.000 1.930 116 A HA 0.036 4.356 4.320 0.000 0.000 0.217 116 A C 2.312 179.948 177.584 0.087 0.000 1.175 116 A CA 1.675 53.766 52.037 0.090 0.000 0.627 116 A CB -0.919 18.143 19.000 0.103 0.000 0.815 116 A HN 0.450 nan 8.150 nan 0.000 0.443 117 V N -0.119 119.782 119.914 -0.022 0.000 2.323 117 V HA -0.232 3.888 4.120 0.000 0.000 0.244 117 V C 2.400 178.397 176.094 -0.163 0.000 1.041 117 V CA 2.201 64.432 62.300 -0.114 0.000 1.025 117 V CB -0.781 30.954 31.823 -0.147 0.000 0.656 117 V HN 0.635 nan 8.190 nan 0.000 0.451 118 E N 0.030 120.171 120.200 -0.097 0.000 2.058 118 E HA -0.301 4.049 4.350 0.000 0.000 0.194 118 E C 2.268 178.826 176.600 -0.070 0.000 0.997 118 E CA 1.703 58.047 56.400 -0.094 0.000 0.801 118 E CB -0.173 29.526 29.700 -0.000 0.000 0.746 118 E HN 0.471 nan 8.360 nan 0.000 0.450 119 K N 0.385 120.772 120.400 -0.022 0.000 2.097 119 K HA -0.111 4.210 4.320 0.000 0.000 0.205 119 K C 2.052 178.757 176.600 0.175 0.000 1.050 119 K CA 1.043 57.334 56.287 0.006 0.000 0.938 119 K CB -0.060 32.328 32.500 -0.186 0.000 0.718 119 K HN 0.102 nan 8.250 nan 0.000 0.442 120 A N 0.974 123.916 122.820 0.203 0.000 1.902 120 A HA -0.129 4.191 4.320 0.000 0.000 0.217 120 A C 2.045 179.640 177.584 0.020 0.000 1.181 120 A CA 1.325 53.414 52.037 0.087 0.000 0.623 120 A CB -0.567 18.417 19.000 -0.026 0.000 0.818 120 A HN 0.291 nan 8.150 nan 0.000 0.443 121 L N -0.977 120.149 121.223 -0.162 0.000 2.056 121 L HA -0.153 4.187 4.340 0.000 0.000 0.207 121 L C 2.546 179.359 176.870 -0.094 0.000 1.078 121 L CA 1.804 56.419 54.840 -0.375 0.000 0.749 121 L CB -0.420 41.119 42.059 -0.867 0.000 0.901 121 L HN 0.356 nan 8.230 nan 0.000 0.433 122 K N 0.069 120.456 120.400 -0.022 0.000 2.044 122 K HA -0.199 4.122 4.320 0.000 0.000 0.210 122 K C 2.065 178.712 176.600 0.078 0.000 1.049 122 K CA 1.488 57.814 56.287 0.065 0.000 0.927 122 K CB -0.280 32.241 32.500 0.035 0.000 0.713 122 K HN -0.002 nan 8.250 nan 0.000 0.443 123 V N -0.108 119.817 119.914 0.017 0.000 2.278 123 V HA -0.290 3.830 4.120 0.000 0.000 0.251 123 V C 1.681 177.675 176.094 -0.166 0.000 1.062 123 V CA 2.281 64.521 62.300 -0.100 0.000 1.038 123 V CB -0.413 31.324 31.823 -0.144 0.000 0.646 123 V HN 0.492 nan 8.190 nan 0.000 0.447 124 W N -0.470 120.906 121.300 0.125 0.000 2.494 124 W HA 0.012 4.672 4.660 0.000 0.000 0.286 124 W C 2.454 179.077 176.519 0.174 0.000 1.218 124 W CA 0.767 58.200 57.345 0.146 0.000 1.313 124 W CB -0.275 29.279 29.460 0.157 0.000 1.105 124 W HN 0.231 nan 8.180 nan 0.000 0.561 125 E N 1.456 121.928 120.200 0.453 0.000 2.160 125 E HA -0.252 4.098 4.350 0.000 0.000 0.195 125 E C 1.488 178.195 176.600 0.179 0.000 0.991 125 E CA 1.560 58.161 56.400 0.334 0.000 0.810 125 E CB -0.138 29.803 29.700 0.402 0.000 0.742 125 E HN 0.367 nan 8.360 nan 0.000 0.466 126 E N -0.117 120.171 120.200 0.145 0.000 2.338 126 E HA -0.112 4.238 4.350 0.000 0.000 0.197 126 E C 1.578 178.226 176.600 0.079 0.000 1.007 126 E CA 1.092 57.546 56.400 0.089 0.000 0.849 126 E CB 0.438 30.174 29.700 0.060 0.000 0.774 126 E HN 0.345 nan 8.360 nan 0.000 0.506 127 V N -2.103 117.875 119.914 0.108 0.000 3.176 127 V HA 0.241 4.361 4.120 0.000 0.000 0.332 127 V C 0.281 176.446 176.094 0.119 0.000 1.414 127 V CA 0.104 62.461 62.300 0.096 0.000 1.133 127 V CB -0.078 31.795 31.823 0.083 0.000 1.088 127 V HN 0.101 nan 8.190 nan 0.000 0.473 128 T N -3.579 111.045 114.554 0.117 0.000 2.696 128 T HA 0.634 4.984 4.350 0.000 0.000 0.291 128 T C -2.848 171.873 174.700 0.036 0.000 1.095 128 T CA -1.111 61.048 62.100 0.099 0.000 1.026 128 T CB 1.571 70.514 68.868 0.127 0.000 1.390 128 T HN -0.013 nan 8.240 nan 0.000 0.513 129 P HA 0.349 nan 4.420 nan 0.000 0.255 129 P C 0.184 177.387 177.300 -0.161 0.000 1.248 129 P CA -0.196 62.870 63.100 -0.055 0.000 0.807 129 P CB -0.030 31.640 31.700 -0.050 0.000 1.150 130 L N 0.095 121.184 121.223 -0.224 0.000 2.473 130 L HA 0.240 4.580 4.340 0.000 0.000 0.268 130 L C 0.852 177.476 176.870 -0.410 0.000 1.215 130 L CA 0.508 55.085 54.840 -0.438 0.000 0.823 130 L CB 0.023 41.731 42.059 -0.584 0.000 1.099 130 L HN 0.042 nan 8.230 nan 0.000 0.483 131 T N -1.768 112.452 114.554 -0.557 0.000 2.900 131 T HA 0.670 5.020 4.350 0.000 0.000 0.303 131 T C -0.897 173.479 174.700 -0.541 0.000 1.142 131 T CA -0.720 61.186 62.100 -0.324 0.000 1.007 131 T CB 1.664 70.523 68.868 -0.014 0.000 1.156 131 T HN 0.171 nan 8.240 nan 0.000 0.490 132 F N 1.396 121.375 119.950 0.049 0.000 2.547 132 F HA 0.695 5.222 4.527 0.000 0.000 0.316 132 F C 0.432 176.331 175.800 0.166 0.000 1.121 132 F CA -0.593 57.461 58.000 0.090 0.000 0.911 132 F CB 2.534 41.574 39.000 0.067 0.000 1.179 132 F HN 0.900 nan 8.300 nan 0.000 0.443 133 S N 2.986 118.866 115.700 0.300 0.000 2.526 133 S HA 0.698 5.168 4.470 0.000 0.000 0.293 133 S C -0.851 173.715 174.600 -0.058 0.000 1.092 133 S CA -0.996 57.293 58.200 0.149 0.000 0.980 133 S CB 2.078 65.314 63.200 0.059 0.000 1.048 133 S HN 0.757 nan 8.310 nan 0.000 0.483 134 R N 1.441 121.776 120.500 -0.274 0.000 2.357 134 R HA 0.609 4.949 4.340 0.000 0.000 0.296 134 R C -1.365 174.630 176.300 -0.508 0.000 1.052 134 R CA -0.532 55.069 56.100 -0.831 0.000 0.988 134 R CB 0.318 30.174 30.300 -0.741 0.000 1.025 134 R HN 0.629 nan 8.270 nan 0.000 0.469 135 L N 4.059 124.952 121.223 -0.549 0.000 2.333 135 L HA 0.345 4.685 4.340 0.000 0.000 0.269 135 L C -0.400 176.220 176.870 -0.416 0.000 1.010 135 L CA -0.217 54.446 54.840 -0.295 0.000 0.818 135 L CB 1.494 43.455 42.059 -0.163 0.000 1.306 135 L HN 0.700 nan 8.230 nan 0.000 0.430 136 Y N -0.452 119.808 120.300 -0.065 0.000 2.481 136 Y HA 0.293 4.843 4.550 0.000 0.000 0.247 136 Y C 0.305 176.200 175.900 -0.008 0.000 1.151 136 Y CA -0.361 57.722 58.100 -0.028 0.000 1.238 136 Y CB 0.696 39.147 38.460 -0.015 0.000 1.179 136 Y HN 0.636 nan 8.280 nan 0.000 0.524 137 E N -1.629 118.625 120.200 0.090 0.000 2.423 137 E HA 0.579 4.929 4.350 0.000 0.000 0.280 137 E C -0.073 176.544 176.600 0.029 0.000 1.030 137 E CA -0.778 55.659 56.400 0.062 0.000 0.812 137 E CB 1.725 31.467 29.700 0.069 0.000 1.313 137 E HN 0.074 nan 8.360 nan 0.000 0.456 138 G N 0.786 109.601 108.800 0.026 0.000 2.760 138 G HA2 -0.155 3.805 3.960 0.000 0.000 0.246 138 G HA3 -0.155 3.805 3.960 0.000 0.000 0.246 138 G C -1.014 173.894 174.900 0.014 0.000 1.359 138 G CA -0.126 44.984 45.100 0.017 0.000 0.861 138 G HN 0.635 nan 8.290 nan 0.000 0.541 139 E N 0.270 120.479 120.200 0.015 0.000 2.081 139 E HA 0.646 4.996 4.350 0.000 0.000 0.281 139 E C 0.748 177.358 176.600 0.016 0.000 0.986 139 E CA 0.591 57.004 56.400 0.022 0.000 0.796 139 E CB 0.999 30.717 29.700 0.029 0.000 1.085 139 E HN 1.055 nan 8.360 nan 0.000 0.398 140 A N 3.427 126.253 122.820 0.011 0.000 2.271 140 A HA 0.207 4.528 4.320 0.000 0.000 0.288 140 A C 0.697 178.299 177.584 0.031 0.000 1.094 140 A CA -0.411 51.626 52.037 0.000 0.000 0.828 140 A CB 0.446 19.431 19.000 -0.025 0.000 1.091 140 A HN 0.717 nan 8.150 nan 0.000 0.493 141 D N 0.018 120.416 120.400 -0.004 0.000 2.104 141 D HA -0.092 4.548 4.640 0.000 0.000 0.194 141 D C 0.328 176.692 176.300 0.108 0.000 0.994 141 D CA 1.604 55.606 54.000 0.003 0.000 0.830 141 D CB -0.074 40.528 40.800 -0.329 0.000 0.959 141 D HN 0.495 nan 8.370 nan 0.000 0.452 142 I N 2.144 122.768 120.570 0.090 0.000 2.307 142 I HA 0.099 4.269 4.170 0.000 0.000 0.287 142 I C -0.059 176.148 176.117 0.151 0.000 1.054 142 I CA -0.309 61.084 61.300 0.156 0.000 1.218 142 I CB 0.872 38.963 38.000 0.151 0.000 1.398 142 I HN -0.259 nan 8.210 nan 0.000 0.475 143 M N 7.260 126.947 119.600 0.145 0.000 2.084 143 M HA 0.440 4.920 4.480 0.000 0.000 0.351 143 M C -0.320 176.081 176.300 0.168 0.000 1.240 143 M CA -0.196 55.184 55.300 0.133 0.000 1.083 143 M CB 1.055 33.731 32.600 0.127 0.000 1.593 143 M HN 0.389 nan 8.290 nan 0.000 0.463 144 I N 3.113 123.761 120.570 0.130 0.000 2.359 144 I HA 0.413 4.583 4.170 0.000 0.000 0.294 144 I C 0.212 176.357 176.117 0.048 0.000 0.987 144 I CA -0.174 61.194 61.300 0.114 0.000 1.225 144 I CB 1.539 39.553 38.000 0.024 0.000 1.366 144 I HN 0.758 nan 8.210 nan 0.000 0.466 145 S N 4.934 120.678 115.700 0.072 0.000 2.596 145 S HA 0.682 5.152 4.470 0.000 0.000 0.270 145 S C -1.120 173.418 174.600 -0.103 0.000 1.155 145 S CA -0.858 57.355 58.200 0.022 0.000 0.827 145 S CB 1.604 64.858 63.200 0.089 0.000 1.130 145 S HN 0.268 nan 8.310 nan 0.000 0.467 146 F N 0.781 120.758 119.950 0.045 0.000 2.458 146 F HA 0.893 5.420 4.527 0.000 0.000 0.336 146 F C 0.602 176.434 175.800 0.054 0.000 1.114 146 F CA 0.011 58.039 58.000 0.047 0.000 0.987 146 F CB 2.079 41.061 39.000 -0.030 0.000 1.130 146 F HN 1.135 nan 8.300 nan 0.000 0.458 147 A N 1.441 124.393 122.820 0.220 0.000 2.599 147 A HA 0.858 5.178 4.320 0.000 0.000 0.290 147 A C -1.550 176.163 177.584 0.215 0.000 1.101 147 A CA -0.730 51.401 52.037 0.156 0.000 0.674 147 A CB 1.387 20.396 19.000 0.015 0.000 1.277 147 A HN 0.974 nan 8.150 nan 0.000 0.419 148 V N -1.552 118.494 119.914 0.220 0.000 2.914 148 V HA 0.854 4.974 4.120 0.000 0.000 0.314 148 V C 0.759 177.032 176.094 0.298 0.000 1.084 148 V CA -0.822 61.630 62.300 0.254 0.000 0.963 148 V CB 1.399 33.323 31.823 0.168 0.000 1.025 148 V HN 1.324 nan 8.190 nan 0.000 0.432 149 R N 0.415 121.110 120.500 0.324 0.000 3.682 149 R HA -0.205 4.135 4.340 0.000 0.000 0.519 149 R C 0.318 176.807 176.300 0.314 0.000 0.241 149 R CA 1.794 58.062 56.100 0.279 0.000 1.619 149 R CB -1.408 28.997 30.300 0.175 0.000 0.923 149 R HN 0.975 nan 8.270 nan 0.000 0.598 150 E N 3.409 123.719 120.200 0.183 0.000 2.299 150 E HA 0.024 4.374 4.350 0.000 0.000 0.272 150 E C 0.774 177.442 176.600 0.114 0.000 1.043 150 E CA 0.419 56.872 56.400 0.088 0.000 0.895 150 E CB 0.163 29.876 29.700 0.022 0.000 1.011 150 E HN 0.603 nan 8.360 nan 0.000 0.432 151 H N 1.363 120.407 119.070 -0.043 0.000 2.904 151 H HA 0.284 4.841 4.556 0.000 0.000 0.242 151 H C 0.726 175.995 175.328 -0.097 0.000 1.193 151 H CA 0.073 56.087 56.048 -0.057 0.000 0.946 151 H CB 0.275 30.003 29.762 -0.056 0.000 2.135 151 H HN 0.675 nan 8.280 nan 0.000 0.652 152 G N 1.481 110.096 108.800 -0.309 0.000 2.138 152 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 152 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 152 G C -0.596 174.104 174.900 -0.333 0.000 0.998 152 G CA 0.136 45.079 45.100 -0.263 0.000 0.668 152 G HN 0.762 nan 8.290 nan 0.000 0.516 153 D N -1.711 118.429 120.400 -0.433 0.000 2.798 153 D HA 0.632 5.272 4.640 0.000 0.000 0.308 153 D C 0.405 176.399 176.300 -0.510 0.000 1.187 153 D CA -1.267 52.502 54.000 -0.385 0.000 1.033 153 D CB -0.074 40.722 40.800 -0.006 0.000 1.445 153 D HN -0.077 nan 8.370 nan 0.000 0.550 154 F N -1.456 118.312 119.950 -0.303 0.000 2.692 154 F HA 0.247 4.774 4.527 0.000 0.000 0.303 154 F C -0.117 175.192 175.800 -0.818 0.000 1.114 154 F CA -0.203 57.440 58.000 -0.595 0.000 1.361 154 F CB 0.166 38.710 39.000 -0.759 0.000 1.063 154 F HN 0.121 nan 8.300 nan 0.000 0.550 155 Y N 0.963 121.282 120.300 0.031 0.000 2.748 155 Y HA 0.311 4.862 4.550 0.000 0.000 0.359 155 Y C -2.415 173.537 175.900 0.086 0.000 1.030 155 Y CA -3.876 54.259 58.100 0.058 0.000 1.169 155 Y CB -0.436 37.980 38.460 -0.073 0.000 1.127 155 Y HN -0.143 nan 8.280 nan 0.000 0.644 156 P HA -0.048 nan 4.420 nan 0.000 0.267 156 P C -0.057 177.384 177.300 0.236 0.000 1.200 156 P CA 0.208 63.382 63.100 0.124 0.000 0.772 156 P CB 0.874 32.634 31.700 0.101 0.000 0.855 157 F N 1.794 121.965 119.950 0.369 0.000 2.472 157 F HA 0.082 4.609 4.527 0.000 0.000 0.312 157 F C 1.607 177.495 175.800 0.146 0.000 1.256 157 F CA 0.406 58.525 58.000 0.197 0.000 1.275 157 F CB -0.140 38.905 39.000 0.074 0.000 1.228 157 F HN 0.343 nan 8.300 nan 0.000 0.567 158 D N -1.377 119.223 120.400 0.333 0.000 2.673 158 D HA 0.390 5.031 4.640 0.000 0.000 0.278 158 D C 0.544 176.914 176.300 0.116 0.000 1.393 158 D CA 0.228 54.342 54.000 0.190 0.000 0.805 158 D CB 0.009 40.909 40.800 0.167 0.000 1.110 158 D HN 0.791 nan 8.370 nan 0.000 0.476 159 G N 0.823 109.688 108.800 0.107 0.000 2.741 159 G HA2 -0.186 3.774 3.960 0.000 0.000 0.222 159 G HA3 -0.186 3.774 3.960 0.000 0.000 0.222 159 G C -2.630 172.265 174.900 -0.008 0.000 1.364 159 G CA -0.910 44.218 45.100 0.047 0.000 0.866 159 G HN 0.219 nan 8.290 nan 0.000 0.555 160 P HA 0.404 nan 4.420 nan 0.000 0.264 160 P C 0.895 178.143 177.300 -0.086 0.000 1.183 160 P CA 2.294 65.344 63.100 -0.085 0.000 0.763 160 P CB 0.479 32.137 31.700 -0.070 0.000 0.807 161 G N 2.520 111.240 108.800 -0.133 0.000 2.760 161 G HA2 -0.217 3.743 3.960 0.000 0.000 0.246 161 G HA3 -0.217 3.743 3.960 0.000 0.000 0.246 161 G C 0.044 174.896 174.900 -0.080 0.000 1.359 161 G CA -0.185 44.847 45.100 -0.113 0.000 0.861 161 G HN 0.608 nan 8.290 nan 0.000 0.541 162 N N -2.244 116.424 118.700 -0.054 0.000 1.241 162 N HA -0.268 4.472 4.740 0.000 0.000 0.135 162 N C 0.985 176.486 175.510 -0.015 0.000 0.723 162 N CA 1.639 54.680 53.050 -0.015 0.000 0.950 162 N CB -1.334 37.168 38.487 0.025 0.000 1.215 162 N HN 1.557 nan 8.380 nan 0.000 0.520 163 V N 2.491 122.432 119.914 0.045 0.000 2.599 163 V HA -0.011 4.109 4.120 0.000 0.000 0.300 163 V C 1.652 177.729 176.094 -0.029 0.000 1.034 163 V CA 0.487 62.835 62.300 0.080 0.000 1.115 163 V CB 0.351 32.318 31.823 0.241 0.000 0.934 163 V HN 0.332 nan 8.190 nan 0.000 0.485 164 L N 4.113 125.301 121.223 -0.058 0.000 2.515 164 L HA 0.586 4.926 4.340 0.000 0.000 0.223 164 L C 0.758 177.552 176.870 -0.127 0.000 1.079 164 L CA 0.825 55.596 54.840 -0.115 0.000 0.857 164 L CB 0.002 42.018 42.059 -0.072 0.000 1.050 164 L HN 0.797 nan 8.230 nan 0.000 0.476 165 A N -0.708 122.036 122.820 -0.127 0.000 2.490 165 A HA 0.588 4.908 4.320 0.000 0.000 0.292 165 A C -1.600 176.020 177.584 0.060 0.000 1.047 165 A CA -0.606 51.297 52.037 -0.224 0.000 0.632 165 A CB 0.785 19.493 19.000 -0.486 0.000 1.323 165 A HN 0.307 nan 8.150 nan 0.000 0.448 166 H N -1.506 117.626 119.070 0.105 0.000 3.068 166 H HA 0.836 5.392 4.556 0.000 0.000 0.342 166 H C -0.754 174.476 175.328 -0.164 0.000 1.284 166 H CA -0.583 55.464 56.048 -0.001 0.000 1.181 166 H CB 1.354 31.088 29.762 -0.047 0.000 1.898 166 H HN 1.925 nan 8.280 nan 0.000 0.540 167 A N 1.425 124.198 122.820 -0.079 0.000 2.587 167 A HA 0.610 4.930 4.320 0.000 0.000 0.293 167 A C -2.182 175.179 177.584 -0.372 0.000 1.087 167 A CA -0.789 51.182 52.037 -0.111 0.000 0.692 167 A CB 1.741 20.784 19.000 0.072 0.000 1.291 167 A HN 0.521 nan 8.150 nan 0.000 0.407 168 Y N 0.401 120.602 120.300 -0.164 0.000 2.420 168 Y HA 0.605 5.155 4.550 0.000 0.000 0.334 168 Y C 0.987 176.681 175.900 -0.342 0.000 1.094 168 Y CA 0.182 58.108 58.100 -0.289 0.000 1.126 168 Y CB 1.787 40.099 38.460 -0.245 0.000 1.217 168 Y HN 0.963 nan 8.280 nan 0.000 0.462 169 A N 3.523 125.982 122.820 -0.601 0.000 2.429 169 A HA 0.331 4.651 4.320 0.000 0.000 0.242 169 A C -2.509 174.796 177.584 -0.464 0.000 1.088 169 A CA -1.279 50.298 52.037 -0.767 0.000 0.784 169 A CB -0.564 17.599 19.000 -1.396 0.000 1.038 169 A HN 0.505 nan 8.150 nan 0.000 0.501 170 P HA 0.378 nan 4.420 nan 0.000 0.265 170 P C 0.442 177.220 177.300 -0.870 0.000 1.187 170 P CA 1.497 63.943 63.100 -1.090 0.000 0.766 170 P CB 0.564 31.454 31.700 -1.351 0.000 0.820 171 G N 2.144 110.337 108.800 -1.011 0.000 2.356 171 G HA2 0.244 4.204 3.960 0.000 0.000 0.300 171 G HA3 0.244 4.204 3.960 0.000 0.000 0.300 171 G C -3.352 171.433 174.900 -0.191 0.000 1.331 171 G CA -0.831 43.997 45.100 -0.454 0.000 0.905 171 G HN 0.364 nan 8.290 nan 0.000 0.587 172 P HA 0.554 nan 4.420 nan 0.000 0.278 172 P C 1.125 178.424 177.300 -0.002 0.000 1.258 172 P CA 1.351 64.467 63.100 0.027 0.000 0.811 172 P CB 1.294 32.999 31.700 0.009 0.000 1.063 173 G N 1.297 110.111 108.800 0.023 0.000 2.561 173 G HA2 -0.368 3.592 3.960 0.000 0.000 0.289 173 G HA3 -0.368 3.592 3.960 0.000 0.000 0.289 173 G C 0.940 175.819 174.900 -0.035 0.000 1.169 173 G CA 0.299 45.392 45.100 -0.012 0.000 0.980 173 G HN 0.544 nan 8.290 nan 0.000 0.550 174 I N 2.137 122.632 120.570 -0.125 0.000 2.454 174 I HA -0.020 4.150 4.170 0.000 0.000 0.254 174 I C 1.250 177.195 176.117 -0.287 0.000 1.156 174 I CA 0.880 62.028 61.300 -0.253 0.000 1.433 174 I CB -0.441 37.286 38.000 -0.456 0.000 1.082 174 I HN 0.494 nan 8.210 nan 0.000 0.432 175 N N 0.609 119.196 118.700 -0.188 0.000 2.407 175 N HA 0.174 4.914 4.740 0.000 0.000 0.250 175 N C 0.907 176.449 175.510 0.054 0.000 1.236 175 N CA 1.341 54.329 53.050 -0.104 0.000 0.879 175 N CB 0.453 38.836 38.487 -0.172 0.000 1.088 175 N HN 0.386 nan 8.380 nan 0.000 0.450 176 G N 0.492 109.369 108.800 0.128 0.000 2.234 176 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 176 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 176 G C -0.312 174.746 174.900 0.263 0.000 0.987 176 G CA 0.147 45.463 45.100 0.360 0.000 0.625 176 G HN 0.607 nan 8.290 nan 0.000 0.532 177 D N 0.783 121.288 120.400 0.176 0.000 2.358 177 D HA 0.653 5.293 4.640 0.000 0.000 0.244 177 D C 0.500 176.866 176.300 0.111 0.000 1.163 177 D CA 0.923 55.007 54.000 0.140 0.000 0.945 177 D CB 1.355 42.212 40.800 0.094 0.000 1.152 177 D HN 0.944 nan 8.370 nan 0.000 0.451 178 A N 1.070 123.957 122.820 0.112 0.000 2.359 178 A HA 0.526 4.846 4.320 0.000 0.000 0.303 178 A C -1.196 176.496 177.584 0.179 0.000 1.066 178 A CA -0.640 51.429 52.037 0.054 0.000 0.730 178 A CB 0.750 19.806 19.000 0.095 0.000 1.211 178 A HN 0.659 nan 8.150 nan 0.000 0.439 179 H N 0.507 119.605 119.070 0.047 0.000 2.524 179 H HA 0.617 5.173 4.556 0.000 0.000 0.353 179 H C -1.533 173.687 175.328 -0.180 0.000 1.136 179 H CA -0.515 55.601 56.048 0.112 0.000 1.193 179 H CB 1.990 31.925 29.762 0.289 0.000 1.558 179 H HN 0.586 nan 8.280 nan 0.000 0.515 180 F N 0.765 120.631 119.950 -0.141 0.000 2.520 180 F HA 0.099 4.626 4.527 0.000 0.000 0.322 180 F C 0.141 175.703 175.800 -0.397 0.000 1.103 180 F CA -1.003 56.760 58.000 -0.396 0.000 0.926 180 F CB 1.578 40.016 39.000 -0.936 0.000 1.154 180 F HN 0.508 nan 8.300 nan 0.000 0.453 181 D N 2.463 122.535 120.400 -0.547 0.000 2.344 181 D HA -0.013 4.627 4.640 0.000 0.000 0.253 181 D C 0.258 176.651 176.300 0.156 0.000 1.255 181 D CA 0.325 53.889 54.000 -0.726 0.000 0.894 181 D CB 0.532 40.761 40.800 -0.951 0.000 1.067 181 D HN 0.429 nan 8.370 nan 0.000 0.492 182 D N 2.637 123.172 120.400 0.226 0.000 2.344 182 D HA -0.022 4.618 4.640 0.000 0.000 0.242 182 D C 0.214 176.608 176.300 0.157 0.000 1.159 182 D CA 0.043 54.254 54.000 0.350 0.000 0.859 182 D CB 0.349 41.331 40.800 0.303 0.000 0.925 182 D HN 0.394 nan 8.370 nan 0.000 0.510 183 D N -0.170 120.263 120.400 0.054 0.000 2.360 183 D HA -0.007 4.634 4.640 0.000 0.000 0.210 183 D C 0.627 176.857 176.300 -0.117 0.000 1.047 183 D CA 0.208 54.201 54.000 -0.012 0.000 0.854 183 D CB 0.664 41.464 40.800 0.001 0.000 0.936 183 D HN 0.205 nan 8.370 nan 0.000 0.514 184 E N 0.580 120.643 120.200 -0.229 0.000 2.376 184 E HA 0.078 4.428 4.350 0.000 0.000 0.254 184 E C 0.278 176.540 176.600 -0.563 0.000 1.213 184 E CA -0.186 55.896 56.400 -0.531 0.000 0.945 184 E CB 0.629 29.660 29.700 -1.115 0.000 1.057 184 E HN 0.061 nan 8.360 nan 0.000 0.479 185 Q N 1.263 120.713 119.800 -0.583 0.000 2.430 185 Q HA 0.159 4.499 4.340 0.000 0.000 0.245 185 Q C -1.308 174.443 176.000 -0.414 0.000 1.021 185 Q CA -0.453 55.130 55.803 -0.367 0.000 0.867 185 Q CB 0.243 28.855 28.738 -0.211 0.000 1.210 185 Q HN 0.361 nan 8.270 nan 0.000 0.487 186 W N 3.576 124.872 121.300 -0.007 0.000 2.311 186 W HA 0.256 4.916 4.660 0.000 0.000 0.310 186 W C 0.753 177.281 176.519 0.015 0.000 1.274 186 W CA -0.141 57.215 57.345 0.018 0.000 1.215 186 W CB 1.194 30.680 29.460 0.042 0.000 1.227 186 W HN 0.572 nan 8.180 nan 0.000 0.523 187 T N -0.803 113.904 114.554 0.255 0.000 2.742 187 T HA 0.494 4.844 4.350 0.000 0.000 0.282 187 T C 0.194 175.000 174.700 0.175 0.000 1.025 187 T CA -1.052 61.145 62.100 0.162 0.000 1.020 187 T CB 1.816 70.741 68.868 0.095 0.000 1.317 187 T HN 0.391 nan 8.240 nan 0.000 0.538 188 K N 0.500 120.973 120.400 0.123 0.000 2.387 188 K HA 0.300 4.620 4.320 0.000 0.000 0.203 188 K C -0.423 176.240 176.600 0.104 0.000 1.030 188 K CA -0.237 56.117 56.287 0.112 0.000 1.099 188 K CB 0.253 32.794 32.500 0.069 0.000 0.863 188 K HN 0.714 nan 8.250 nan 0.000 0.529 189 D N -1.607 118.859 120.400 0.110 0.000 3.225 189 D HA -0.027 4.613 4.640 0.000 0.000 0.294 189 D C 0.774 177.143 176.300 0.116 0.000 1.306 189 D CA -0.403 53.656 54.000 0.097 0.000 1.019 189 D CB -0.151 40.689 40.800 0.068 0.000 1.344 189 D HN -0.130 nan 8.370 nan 0.000 0.615 190 T N -2.595 112.017 114.554 0.097 0.000 3.169 190 T HA 0.225 4.575 4.350 0.000 0.000 0.250 190 T C 0.694 175.452 174.700 0.096 0.000 1.111 190 T CA 0.399 62.566 62.100 0.111 0.000 1.010 190 T CB -1.229 67.693 68.868 0.090 0.000 0.984 190 T HN 0.586 nan 8.240 nan 0.000 0.537 191 T N -1.426 113.171 114.554 0.071 0.000 2.902 191 T HA 0.622 4.973 4.350 0.000 0.000 0.280 191 T C 1.268 175.979 174.700 0.018 0.000 0.992 191 T CA -0.106 62.017 62.100 0.039 0.000 1.015 191 T CB 0.915 69.796 68.868 0.022 0.000 1.044 191 T HN 0.730 nan 8.240 nan 0.000 0.520 192 G N 1.432 110.212 108.800 -0.034 0.000 2.602 192 G HA2 -0.201 3.759 3.960 0.000 0.000 0.306 192 G HA3 -0.201 3.759 3.960 0.000 0.000 0.306 192 G C -0.114 174.692 174.900 -0.157 0.000 1.301 192 G CA 0.289 45.318 45.100 -0.118 0.000 0.974 192 G HN 1.237 nan 8.290 nan 0.000 0.547 193 T N 1.546 115.945 114.554 -0.259 0.000 2.815 193 T HA 0.423 4.773 4.350 0.000 0.000 0.289 193 T C 0.207 174.931 174.700 0.041 0.000 1.000 193 T CA -0.450 61.440 62.100 -0.350 0.000 0.958 193 T CB 1.175 69.567 68.868 -0.793 0.000 0.944 193 T HN 0.693 nan 8.240 nan 0.000 0.442 194 N N 3.558 122.424 118.700 0.276 0.000 2.427 194 N HA -0.011 4.729 4.740 0.000 0.000 0.269 194 N C 1.052 176.837 175.510 0.459 0.000 1.235 194 N CA -0.272 52.991 53.050 0.355 0.000 0.934 194 N CB 0.671 39.358 38.487 0.333 0.000 1.121 194 N HN 0.454 nan 8.380 nan 0.000 0.480 195 L N 6.796 128.317 121.223 0.496 0.000 2.012 195 L HA -0.115 4.225 4.340 0.000 0.000 0.210 195 L C 1.897 178.877 176.870 0.183 0.000 1.073 195 L CA 1.719 56.774 54.840 0.359 0.000 0.748 195 L CB -0.973 41.182 42.059 0.161 0.000 0.891 195 L HN 0.674 nan 8.230 nan 0.000 0.431 196 F N -0.455 119.529 119.950 0.056 0.000 2.069 196 F HA -0.278 4.250 4.527 0.000 0.000 0.298 196 F C 2.070 177.843 175.800 -0.045 0.000 1.113 196 F CA 2.045 60.019 58.000 -0.043 0.000 1.214 196 F CB -0.287 38.652 39.000 -0.102 0.000 0.978 196 F HN 0.066 nan 8.300 nan 0.000 0.474 197 L N -0.156 120.857 121.223 -0.351 0.000 2.012 197 L HA -0.244 4.097 4.340 0.000 0.000 0.210 197 L C 2.418 179.171 176.870 -0.196 0.000 1.073 197 L CA 1.262 55.814 54.840 -0.480 0.000 0.748 197 L CB -0.945 41.018 42.059 -0.160 0.000 0.891 197 L HN 0.094 nan 8.230 nan 0.000 0.431 198 V N 0.071 120.051 119.914 0.110 0.000 2.343 198 V HA -0.306 3.814 4.120 0.000 0.000 0.247 198 V C 2.732 178.945 176.094 0.199 0.000 1.051 198 V CA 1.894 64.329 62.300 0.226 0.000 1.036 198 V CB -0.907 31.192 31.823 0.460 0.000 0.654 198 V HN 0.498 nan 8.190 nan 0.000 0.451 199 A N -0.199 122.731 122.820 0.182 0.000 1.930 199 A HA -0.055 4.265 4.320 0.000 0.000 0.217 199 A C 2.409 180.034 177.584 0.067 0.000 1.175 199 A CA 1.897 54.078 52.037 0.241 0.000 0.627 199 A CB -0.681 18.348 19.000 0.048 0.000 0.815 199 A HN 0.563 nan 8.150 nan 0.000 0.443 200 A N -0.809 121.909 122.820 -0.170 0.000 1.902 200 A HA -0.170 4.150 4.320 0.000 0.000 0.217 200 A C 1.992 179.726 177.584 0.250 0.000 1.181 200 A CA 2.035 54.025 52.037 -0.077 0.000 0.623 200 A CB -0.899 17.745 19.000 -0.593 0.000 0.818 200 A HN 0.791 nan 8.150 nan 0.000 0.443 201 H N -0.143 118.950 119.070 0.040 0.000 2.293 201 H HA -0.120 4.436 4.556 0.000 0.000 0.300 201 H C 2.001 177.305 175.328 -0.040 0.000 1.082 201 H CA 1.953 58.032 56.048 0.051 0.000 1.308 201 H CB 0.070 29.838 29.762 0.009 0.000 1.375 201 H HN 0.392 nan 8.280 nan 0.000 0.495 202 E N 0.519 120.819 120.200 0.166 0.000 2.085 202 E HA -0.152 4.198 4.350 0.000 0.000 0.194 202 E C 2.370 178.997 176.600 0.044 0.000 0.994 202 E CA 0.828 57.296 56.400 0.113 0.000 0.801 202 E CB -0.172 29.525 29.700 -0.004 0.000 0.743 202 E HN 0.560 nan 8.360 nan 0.000 0.453 203 I N 0.850 121.446 120.570 0.043 0.000 2.454 203 I HA -0.119 4.051 4.170 0.000 0.000 0.254 203 I C 2.353 178.268 176.117 -0.337 0.000 1.156 203 I CA 1.151 62.422 61.300 -0.050 0.000 1.433 203 I CB -1.627 36.374 38.000 0.002 0.000 1.082 203 I HN 0.067 nan 8.210 nan 0.000 0.432 204 G N 0.036 108.562 108.800 -0.456 0.000 2.422 204 G HA2 -0.245 3.715 3.960 0.000 0.000 0.218 204 G HA3 -0.245 3.715 3.960 0.000 0.000 0.218 204 G C 1.565 176.226 174.900 -0.398 0.000 1.146 204 G CA 0.569 45.127 45.100 -0.902 0.000 0.769 204 G HN 0.365 nan 8.290 nan 0.000 0.547 205 H N 0.716 119.702 119.070 -0.140 0.000 2.333 205 H HA 0.060 4.616 4.556 0.000 0.000 0.302 205 H C 3.019 178.429 175.328 0.137 0.000 1.075 205 H CA 1.233 57.346 56.048 0.109 0.000 1.348 205 H CB -0.503 29.337 29.762 0.130 0.000 1.393 205 H HN 0.256 nan 8.280 nan 0.000 0.509 206 S N 0.619 116.440 115.700 0.201 0.000 2.420 206 S HA -0.095 4.375 4.470 0.000 0.000 0.237 206 S C 2.096 176.899 174.600 0.338 0.000 1.023 206 S CA 0.779 59.115 58.200 0.227 0.000 0.991 206 S CB -0.198 63.132 63.200 0.216 0.000 0.792 206 S HN 0.290 nan 8.310 nan 0.000 0.488 207 L N -0.083 121.268 121.223 0.214 0.000 2.592 207 L HA 0.271 4.611 4.340 0.000 0.000 0.227 207 L C 1.652 178.698 176.870 0.293 0.000 1.127 207 L CA 0.435 55.472 54.840 0.329 0.000 0.884 207 L CB -0.071 42.032 42.059 0.072 0.000 1.065 207 L HN 0.500 nan 8.230 nan 0.000 0.457 208 G N -0.459 108.482 108.800 0.235 0.000 2.192 208 G HA2 -0.173 3.788 3.960 0.000 0.000 0.193 208 G HA3 -0.173 3.788 3.960 0.000 0.000 0.193 208 G C -0.282 174.800 174.900 0.302 0.000 0.999 208 G CA -0.675 44.595 45.100 0.284 0.000 0.659 208 G HN 0.019 nan 8.290 nan 0.000 0.503 209 L N 0.893 122.210 121.223 0.156 0.000 2.307 209 L HA 0.799 5.139 4.340 0.000 0.000 0.282 209 L C 0.517 177.318 176.870 -0.115 0.000 1.051 209 L CA -1.128 53.709 54.840 -0.005 0.000 0.804 209 L CB 0.878 42.864 42.059 -0.121 0.000 1.197 209 L HN 0.177 nan 8.230 nan 0.000 0.431 210 F N 2.086 121.708 119.950 -0.546 0.000 2.511 210 F HA 0.403 4.930 4.527 0.000 0.000 0.340 210 F C 0.380 176.015 175.800 -0.276 0.000 1.094 210 F CA -0.684 56.854 58.000 -0.770 0.000 1.119 210 F CB 0.695 39.022 39.000 -1.121 0.000 1.775 210 F HN 0.442 nan 8.300 nan 0.000 0.536 211 H N 0.321 118.826 119.070 -0.942 0.000 2.580 211 H HA 0.226 4.782 4.556 0.000 0.000 0.322 211 H C -0.344 174.870 175.328 -0.191 0.000 1.082 211 H CA -0.656 55.052 56.048 -0.566 0.000 1.383 211 H CB 1.400 30.698 29.762 -0.773 0.000 1.450 211 H HN 0.326 nan 8.280 nan 0.000 0.505 212 S N 1.697 117.465 115.700 0.113 0.000 2.603 212 S HA 0.317 4.788 4.470 0.000 0.000 0.268 212 S C 1.175 175.903 174.600 0.214 0.000 1.317 212 S CA -0.191 58.109 58.200 0.168 0.000 1.012 212 S CB 0.784 64.122 63.200 0.230 0.000 0.926 212 S HN 0.786 nan 8.310 nan 0.000 0.539 213 A N 3.082 126.006 122.820 0.173 0.000 2.195 213 A HA 0.283 4.603 4.320 0.000 0.000 0.210 213 A C 0.446 178.142 177.584 0.187 0.000 1.165 213 A CA -0.003 52.154 52.037 0.200 0.000 0.806 213 A CB -0.471 18.582 19.000 0.089 0.000 0.847 213 A HN 0.749 nan 8.150 nan 0.000 0.482 214 N N 0.807 119.584 118.700 0.127 0.000 2.411 214 N HA 0.218 4.958 4.740 0.000 0.000 0.259 214 N C 1.303 176.627 175.510 -0.310 0.000 1.103 214 N CA 0.728 53.755 53.050 -0.039 0.000 0.954 214 N CB 1.246 39.740 38.487 0.012 0.000 1.085 214 N HN 0.329 nan 8.380 nan 0.000 0.485 215 T N -1.077 113.095 114.554 -0.637 0.000 2.977 215 T HA -0.174 4.176 4.350 0.000 0.000 0.271 215 T C 1.172 175.546 174.700 -0.543 0.000 1.105 215 T CA 0.897 62.301 62.100 -1.160 0.000 1.116 215 T CB -0.054 68.369 68.868 -0.743 0.000 0.878 215 T HN 0.588 nan 8.240 nan 0.000 0.509 216 E N 1.671 121.711 120.200 -0.266 0.000 2.478 216 E HA 0.299 4.649 4.350 0.000 0.000 0.194 216 E C 0.743 177.340 176.600 -0.005 0.000 1.045 216 E CA 0.090 56.417 56.400 -0.123 0.000 0.868 216 E CB -0.307 29.332 29.700 -0.101 0.000 0.885 216 E HN 0.640 nan 8.360 nan 0.000 0.505 217 A N 1.400 124.241 122.820 0.036 0.000 2.322 217 A HA 0.307 4.627 4.320 0.000 0.000 0.269 217 A C 0.963 178.674 177.584 0.210 0.000 1.094 217 A CA -0.489 51.623 52.037 0.125 0.000 0.807 217 A CB 0.490 19.593 19.000 0.171 0.000 1.047 217 A HN 0.217 nan 8.150 nan 0.000 0.487 218 L N 1.504 122.849 121.223 0.202 0.000 2.131 218 L HA -0.096 4.244 4.340 0.000 0.000 0.210 218 L C 1.655 178.740 176.870 0.359 0.000 1.092 218 L CA 1.950 56.953 54.840 0.272 0.000 0.759 218 L CB -0.405 41.821 42.059 0.278 0.000 0.903 218 L HN 0.657 nan 8.230 nan 0.000 0.435 219 M N -1.343 118.422 119.600 0.276 0.000 2.563 219 M HA 0.056 4.536 4.480 0.000 0.000 0.231 219 M C -0.115 176.359 176.300 0.290 0.000 1.136 219 M CA -0.238 55.165 55.300 0.171 0.000 1.026 219 M CB -1.423 31.206 32.600 0.048 0.000 1.597 219 M HN 0.158 nan 8.290 nan 0.000 0.495 220 Y N 4.666 125.056 120.300 0.151 0.000 2.465 220 Y HA 0.152 4.702 4.550 0.000 0.000 0.331 220 Y C -1.607 174.285 175.900 -0.014 0.000 1.102 220 Y CA -2.106 56.026 58.100 0.053 0.000 1.358 220 Y CB 0.622 39.117 38.460 0.058 0.000 1.213 220 Y HN 0.061 nan 8.280 nan 0.000 0.525 221 P HA 0.137 nan 4.420 nan 0.000 0.218 221 P C -1.344 175.665 177.300 -0.483 0.000 1.793 221 P CA 0.195 62.886 63.100 -0.681 0.000 0.941 221 P CB -0.088 30.907 31.700 -1.175 0.000 1.919 222 L N 1.789 122.856 121.223 -0.259 0.000 2.516 222 L HA 0.418 4.758 4.340 0.000 0.000 0.267 222 L C -1.133 175.777 176.870 0.067 0.000 0.957 222 L CA -1.312 53.487 54.840 -0.068 0.000 0.860 222 L CB 1.762 43.830 42.059 0.014 0.000 1.265 222 L HN -0.063 nan 8.230 nan 0.000 0.403 223 Y N 5.574 125.842 120.300 -0.052 0.000 2.425 223 Y HA 0.426 4.977 4.550 0.000 0.000 0.331 223 Y C -0.173 175.764 175.900 0.062 0.000 1.157 223 Y CA 0.323 58.394 58.100 -0.048 0.000 1.372 223 Y CB 0.292 38.710 38.460 -0.069 0.000 1.253 223 Y HN 0.736 nan 8.280 nan 0.000 0.536 224 H N 2.347 121.028 119.070 -0.648 0.000 2.980 224 H HA 0.680 5.237 4.556 0.000 0.000 0.367 224 H C -1.523 173.385 175.328 -0.700 0.000 1.206 224 H CA -0.705 55.064 56.048 -0.465 0.000 1.126 224 H CB 1.459 31.123 29.762 -0.164 0.000 1.838 224 H HN 0.639 nan 8.280 nan 0.000 0.552 225 S N 1.703 117.263 115.700 -0.234 0.000 2.751 225 S HA 0.747 5.218 4.470 0.000 0.000 0.310 225 S C -0.718 173.931 174.600 0.082 0.000 1.128 225 S CA -1.019 57.087 58.200 -0.156 0.000 0.931 225 S CB 2.058 65.273 63.200 0.024 0.000 1.177 225 S HN 0.557 nan 8.310 nan 0.000 0.530 226 L N 0.649 121.930 121.223 0.097 0.000 2.388 226 L HA 0.472 4.812 4.340 0.000 0.000 0.264 226 L C 1.159 178.090 176.870 0.101 0.000 0.998 226 L CA -0.783 54.134 54.840 0.128 0.000 0.817 226 L CB 2.605 44.767 42.059 0.171 0.000 1.338 226 L HN 1.060 nan 8.230 nan 0.000 0.414 227 T N -3.729 110.873 114.554 0.080 0.000 3.055 227 T HA -0.029 4.321 4.350 0.000 0.000 0.265 227 T C 0.352 175.087 174.700 0.060 0.000 1.111 227 T CA 0.545 62.683 62.100 0.063 0.000 1.118 227 T CB -0.003 68.893 68.868 0.046 0.000 0.909 227 T HN 0.437 nan 8.240 nan 0.000 0.501 228 D N 0.325 120.767 120.400 0.070 0.000 2.375 228 D HA 0.309 4.949 4.640 0.000 0.000 0.259 228 D C 0.867 177.215 176.300 0.081 0.000 1.235 228 D CA -0.546 53.489 54.000 0.058 0.000 0.924 228 D CB 0.646 41.471 40.800 0.043 0.000 1.143 228 D HN 0.116 nan 8.370 nan 0.000 0.529 229 L N 1.861 123.126 121.223 0.070 0.000 2.362 229 L HA -0.098 4.243 4.340 0.000 0.000 0.219 229 L C 2.332 179.219 176.870 0.028 0.000 1.134 229 L CA 1.385 56.270 54.840 0.076 0.000 0.807 229 L CB -0.449 41.599 42.059 -0.019 0.000 0.927 229 L HN 0.444 nan 8.230 nan 0.000 0.447 230 T N -3.012 111.544 114.554 0.003 0.000 3.007 230 T HA -0.163 4.188 4.350 0.000 0.000 0.270 230 T C 1.737 176.456 174.700 0.031 0.000 1.107 230 T CA 0.684 62.778 62.100 -0.010 0.000 1.118 230 T CB -0.174 68.685 68.868 -0.015 0.000 0.889 230 T HN 0.328 nan 8.240 nan 0.000 0.506 231 R N -0.209 120.327 120.500 0.060 0.000 2.359 231 R HA 0.334 4.674 4.340 0.000 0.000 0.231 231 R C -0.070 176.278 176.300 0.081 0.000 0.913 231 R CA -0.547 55.583 56.100 0.049 0.000 1.075 231 R CB -0.128 30.189 30.300 0.029 0.000 1.087 231 R HN 0.464 nan 8.270 nan 0.000 0.515 232 F N 2.256 122.215 119.950 0.013 0.000 2.607 232 F HA 0.039 4.566 4.527 0.000 0.000 0.374 232 F C 0.062 175.880 175.800 0.029 0.000 1.104 232 F CA 0.174 58.211 58.000 0.062 0.000 1.296 232 F CB 0.443 39.546 39.000 0.172 0.000 1.085 232 F HN -0.214 nan 8.300 nan 0.000 0.584 233 R N 6.595 126.548 120.500 -0.912 0.000 2.621 233 R HA 0.389 4.729 4.340 0.000 0.000 0.284 233 R C -1.093 174.623 176.300 -0.974 0.000 0.998 233 R CA -1.072 54.608 56.100 -0.699 0.000 0.895 233 R CB 1.681 31.784 30.300 -0.329 0.000 1.195 233 R HN 0.780 nan 8.270 nan 0.000 0.450 234 L N 1.901 122.761 121.223 -0.604 0.000 2.485 234 L HA 0.046 4.386 4.340 0.000 0.000 0.275 234 L C 1.169 177.882 176.870 -0.263 0.000 1.207 234 L CA 0.342 54.944 54.840 -0.397 0.000 0.855 234 L CB 0.406 42.284 42.059 -0.302 0.000 1.114 234 L HN 0.744 nan 8.230 nan 0.000 0.485 235 S N 1.434 117.036 115.700 -0.164 0.000 2.614 235 S HA 0.045 4.515 4.470 0.000 0.000 0.265 235 S C 0.574 175.148 174.600 -0.042 0.000 1.303 235 S CA -0.595 57.551 58.200 -0.089 0.000 1.000 235 S CB 1.463 64.642 63.200 -0.035 0.000 0.935 235 S HN 0.631 nan 8.310 nan 0.000 0.551 236 Q N 0.660 120.448 119.800 -0.021 0.000 2.170 236 Q HA -0.116 4.224 4.340 0.000 0.000 0.203 236 Q C 1.507 177.537 176.000 0.049 0.000 0.976 236 Q CA 2.270 58.077 55.803 0.006 0.000 0.858 236 Q CB -0.807 27.936 28.738 0.009 0.000 0.907 236 Q HN 0.961 nan 8.270 nan 0.000 0.433 237 D N -0.447 120.000 120.400 0.078 0.000 2.123 237 D HA -0.177 4.463 4.640 0.000 0.000 0.196 237 D C 1.115 177.513 176.300 0.163 0.000 0.992 237 D CA 1.646 55.748 54.000 0.170 0.000 0.833 237 D CB -0.057 40.845 40.800 0.171 0.000 0.954 237 D HN 0.313 nan 8.370 nan 0.000 0.455 238 D N -0.176 120.302 120.400 0.130 0.000 2.117 238 D HA -0.111 4.529 4.640 0.000 0.000 0.198 238 D C 2.347 178.738 176.300 0.151 0.000 0.982 238 D CA 0.666 54.778 54.000 0.187 0.000 0.828 238 D CB -0.158 40.736 40.800 0.157 0.000 0.967 238 D HN 0.391 nan 8.370 nan 0.000 0.464 239 I N 1.456 122.063 120.570 0.060 0.000 2.179 239 I HA -0.274 3.896 4.170 0.000 0.000 0.242 239 I C 2.118 178.224 176.117 -0.018 0.000 1.088 239 I CA 0.809 62.137 61.300 0.048 0.000 1.357 239 I CB -0.311 37.696 38.000 0.012 0.000 1.051 239 I HN -0.090 nan 8.210 nan 0.000 0.409 240 N N 1.308 119.973 118.700 -0.059 0.000 2.036 240 N HA -0.165 4.575 4.740 0.000 0.000 0.195 240 N C 1.895 177.052 175.510 -0.589 0.000 1.037 240 N CA 1.836 54.792 53.050 -0.156 0.000 0.855 240 N CB -0.970 37.537 38.487 0.033 0.000 1.033 240 N HN 0.458 nan 8.380 nan 0.000 0.423 241 G N 0.853 109.077 108.800 -0.959 0.000 2.459 241 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 241 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 241 G C 1.608 176.183 174.900 -0.542 0.000 1.183 241 G CA 0.626 44.821 45.100 -1.509 0.000 0.776 241 G HN 0.302 nan 8.290 nan 0.000 0.552 242 I N 0.435 120.921 120.570 -0.141 0.000 2.439 242 I HA -0.043 4.127 4.170 0.000 0.000 0.251 242 I C 2.726 178.887 176.117 0.073 0.000 1.139 242 I CA 1.081 62.426 61.300 0.074 0.000 1.438 242 I CB -0.094 38.120 38.000 0.356 0.000 1.085 242 I HN 0.225 nan 8.210 nan 0.000 0.427 243 Q N -0.599 119.203 119.800 0.004 0.000 2.311 243 Q HA -0.110 4.230 4.340 0.000 0.000 0.203 243 Q C 2.260 178.233 176.000 -0.045 0.000 0.954 243 Q CA 1.313 57.129 55.803 0.021 0.000 0.885 243 Q CB -0.127 28.622 28.738 0.019 0.000 0.963 243 Q HN 0.665 nan 8.270 nan 0.000 0.471 244 S N -0.153 115.461 115.700 -0.143 0.000 2.423 244 S HA -0.083 4.387 4.470 0.000 0.000 0.231 244 S C 1.705 176.226 174.600 -0.131 0.000 1.014 244 S CA 0.604 58.740 58.200 -0.107 0.000 0.965 244 S CB 0.043 63.184 63.200 -0.098 0.000 0.785 244 S HN 0.148 nan 8.310 nan 0.000 0.495 245 L N -0.299 120.777 121.223 -0.245 0.000 2.200 245 L HA 0.376 4.716 4.340 0.000 0.000 0.200 245 L C 1.631 178.182 176.870 -0.533 0.000 1.072 245 L CA 1.332 55.868 54.840 -0.506 0.000 0.787 245 L CB -1.116 40.376 42.059 -0.945 0.000 0.957 245 L HN 0.391 nan 8.230 nan 0.000 0.459 246 Y N -1.007 119.304 120.300 0.017 0.000 2.445 246 Y HA 0.535 5.085 4.550 0.000 0.000 0.247 246 Y C 1.371 177.280 175.900 0.014 0.000 1.129 246 Y CA 0.029 58.142 58.100 0.022 0.000 1.251 246 Y CB 0.251 38.731 38.460 0.033 0.000 1.176 246 Y HN 0.164 nan 8.280 nan 0.000 0.522 247 G N 1.540 110.408 108.800 0.115 0.000 2.795 247 G HA2 -0.190 3.770 3.960 0.000 0.000 0.664 247 G HA3 -0.190 3.770 3.960 0.000 0.000 0.664 247 G C -2.974 171.979 174.900 0.089 0.000 1.381 247 G CA -1.074 44.072 45.100 0.078 0.000 0.853 247 G HN -0.002 nan 8.290 nan 0.000 0.545 248 P HA 0.414 nan 4.420 nan 0.000 0.276 248 P C -2.527 174.804 177.300 0.051 0.000 1.261 248 P CA -1.363 61.771 63.100 0.056 0.000 0.800 248 P CB -0.140 31.584 31.700 0.040 0.000 1.066 249 P HA 0.164 nan 4.420 nan 0.000 0.269 249 P C -2.077 175.240 177.300 0.028 0.000 1.209 249 P CA -0.920 62.201 63.100 0.036 0.000 0.776 249 P CB -1.200 30.521 31.700 0.036 0.000 0.876 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.112 63.100 0.020 0.000 0.800 250 P CB 0.000 31.709 31.700 0.016 0.000 0.726