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 2d1o_1_A DATA FIRST_RESID 83 DATA SEQUENCE FRTFPGIPKW RKTHLTYRIV NYTPDLPKDA VDSAVEKALK VWEEVTPLTF DATA SEQUENCE SRLYEGEADI MISFAVREHG DFYPFDGPGN VLAHAYAPGP GINGDAHFDD DATA SEQUENCE DEQWTKDTTG TNLFLVAAHE IGHSLGLFHS ANTEALMYPL YHSLTDLTRF DATA SEQUENCE RLSQDDINGI QSLYGPPPDS P 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 0.000 175.823 175.800 0.038 0.000 0.967 83 F CA 0.000 58.029 58.000 0.048 0.000 1.383 83 F CB 0.000 39.032 39.000 0.054 0.000 1.145 84 R N 0.601 121.241 120.500 0.234 0.000 2.744 84 R HA 0.757 5.095 4.340 -0.004 0.000 0.279 84 R C -0.963 175.438 176.300 0.168 0.000 0.977 84 R CA -0.607 55.569 56.100 0.127 0.000 0.906 84 R CB 2.594 32.968 30.300 0.124 0.000 1.197 84 R HN 0.993 nan 8.270 nan 0.000 0.463 85 T N -1.577 113.027 114.554 0.084 0.000 2.841 85 T HA 0.584 4.932 4.350 -0.004 0.000 0.276 85 T C -0.144 174.452 174.700 -0.174 0.000 1.003 85 T CA -0.617 61.486 62.100 0.005 0.000 0.995 85 T CB 0.644 69.572 68.868 0.101 0.000 1.260 85 T HN 0.189 nan 8.240 nan 0.000 0.581 86 F N 1.250 121.190 119.950 -0.017 0.000 2.370 86 F HA 0.501 5.026 4.527 -0.003 0.000 0.324 86 F C -2.068 173.664 175.800 -0.113 0.000 1.116 86 F CA -2.273 55.650 58.000 -0.130 0.000 1.123 86 F CB 0.272 39.185 39.000 -0.145 0.000 1.238 86 F HN 0.332 nan 8.300 nan 0.000 0.536 87 P HA 0.140 nan 4.420 nan 0.000 0.264 87 P C 0.509 177.814 177.300 0.008 0.000 1.193 87 P CA 1.194 64.296 63.100 0.003 0.000 0.763 87 P CB 0.413 32.099 31.700 -0.024 0.000 0.810 88 G N 3.577 112.374 108.800 -0.005 0.000 2.199 88 G HA2 -0.319 3.639 3.960 -0.004 0.000 0.254 88 G HA3 -0.319 3.639 3.960 -0.004 0.000 0.254 88 G C 0.514 175.407 174.900 -0.013 0.000 0.982 88 G CA -0.062 45.029 45.100 -0.016 0.000 0.632 88 G HN 0.627 nan 8.290 nan 0.000 0.529 89 I N 0.348 120.925 120.570 0.011 0.000 7.154 89 I HA -0.161 4.007 4.170 -0.004 0.000 0.126 89 I C -1.310 174.791 176.117 -0.027 0.000 1.808 89 I CA 0.443 61.750 61.300 0.011 0.000 2.123 89 I CB -1.356 36.642 38.000 -0.003 0.000 3.552 89 I HN 0.333 nan 8.210 nan 0.000 0.195 90 P HA 0.325 nan 4.420 nan 0.000 0.275 90 P C -0.630 176.579 177.300 -0.153 0.000 1.227 90 P CA 0.089 63.116 63.100 -0.121 0.000 0.781 90 P CB 1.254 32.844 31.700 -0.183 0.000 0.906 91 K N 0.948 121.232 120.400 -0.194 0.000 2.575 91 K HA 0.414 4.731 4.320 -0.004 0.000 0.279 91 K C -1.303 175.245 176.600 -0.087 0.000 0.969 91 K CA -1.022 55.172 56.287 -0.155 0.000 0.868 91 K CB 0.718 33.100 32.500 -0.196 0.000 1.457 91 K HN 0.209 nan 8.250 nan 0.000 0.426 92 W N 1.609 123.087 121.300 0.298 0.000 2.210 92 W HA 0.206 4.864 4.660 -0.005 0.000 0.330 92 W C 0.948 177.589 176.519 0.203 0.000 1.334 92 W CA -0.630 56.838 57.345 0.205 0.000 1.227 92 W CB 0.504 30.048 29.460 0.140 0.000 1.178 92 W HN 0.316 nan 8.180 nan 0.000 0.560 93 R N 2.905 123.612 120.500 0.346 0.000 2.568 93 R HA 0.105 4.443 4.340 -0.004 0.000 0.288 93 R C -0.356 176.059 176.300 0.191 0.000 1.077 93 R CA -0.029 56.201 56.100 0.217 0.000 1.102 93 R CB -0.698 29.683 30.300 0.136 0.000 1.278 93 R HN 0.575 nan 8.270 nan 0.000 0.560 94 K N -2.337 118.194 120.400 0.218 0.000 2.536 94 K HA 0.299 4.617 4.320 -0.004 0.000 0.269 94 K C 0.405 177.039 176.600 0.057 0.000 0.965 94 K CA -0.661 55.697 56.287 0.118 0.000 0.860 94 K CB 1.304 33.858 32.500 0.089 0.000 1.423 94 K HN -0.142 nan 8.250 nan 0.000 0.438 95 T N -3.240 111.318 114.554 0.007 0.000 3.031 95 T HA -0.015 4.332 4.350 -0.004 0.000 0.254 95 T C 0.545 175.142 174.700 -0.172 0.000 1.060 95 T CA 0.557 62.604 62.100 -0.088 0.000 1.135 95 T CB -0.265 68.570 68.868 -0.055 0.000 0.896 95 T HN 0.628 nan 8.240 nan 0.000 0.472 96 H N 1.691 120.656 119.070 -0.175 0.000 2.820 96 H HA 0.544 5.098 4.556 -0.003 0.000 0.278 96 H C -0.554 174.639 175.328 -0.225 0.000 1.142 96 H CA -1.088 54.842 56.048 -0.197 0.000 1.346 96 H CB -0.319 29.378 29.762 -0.109 0.000 1.438 96 H HN 0.342 nan 8.280 nan 0.000 0.473 97 L N 3.503 124.644 121.223 -0.137 0.000 2.352 97 L HA 0.403 4.741 4.340 -0.004 0.000 0.269 97 L C 0.753 177.676 176.870 0.088 0.000 1.034 97 L CA -0.859 53.883 54.840 -0.163 0.000 0.806 97 L CB 1.874 43.684 42.059 -0.415 0.000 1.244 97 L HN 0.557 nan 8.230 nan 0.000 0.447 98 T N -1.759 112.820 114.554 0.041 0.000 2.908 98 T HA 0.686 5.034 4.350 -0.004 0.000 0.290 98 T C -0.894 173.899 174.700 0.154 0.000 1.034 98 T CA -0.637 61.534 62.100 0.119 0.000 1.010 98 T CB 1.807 70.679 68.868 0.007 0.000 1.068 98 T HN 0.504 nan 8.240 nan 0.000 0.481 99 Y N -0.495 119.801 120.300 -0.006 0.000 2.609 99 Y HA 0.868 5.416 4.550 -0.003 0.000 0.342 99 Y C -0.711 175.146 175.900 -0.073 0.000 1.058 99 Y CA -1.638 56.436 58.100 -0.043 0.000 1.055 99 Y CB 1.759 40.180 38.460 -0.065 0.000 1.292 99 Y HN 1.032 nan 8.280 nan 0.000 0.476 100 R N 2.503 122.949 120.500 -0.090 0.000 2.536 100 R HA 0.537 4.874 4.340 -0.004 0.000 0.269 100 R C -2.158 174.096 176.300 -0.077 0.000 1.113 100 R CA -0.673 55.303 56.100 -0.205 0.000 0.948 100 R CB 1.595 31.804 30.300 -0.151 0.000 1.237 100 R HN 0.956 nan 8.270 nan 0.000 0.441 101 I N 5.585 126.076 120.570 -0.132 0.000 2.291 101 I HA 0.088 4.256 4.170 -0.004 0.000 0.292 101 I C 1.394 177.421 176.117 -0.149 0.000 1.064 101 I CA -0.400 60.803 61.300 -0.162 0.000 1.269 101 I CB 1.639 39.467 38.000 -0.286 0.000 1.418 101 I HN 0.504 nan 8.210 nan 0.000 0.485 102 V N 5.620 125.484 119.914 -0.082 0.000 2.427 102 V HA -0.168 3.950 4.120 -0.004 0.000 0.248 102 V C 0.594 176.687 176.094 -0.001 0.000 1.051 102 V CA 1.517 63.806 62.300 -0.018 0.000 1.048 102 V CB -1.079 30.757 31.823 0.021 0.000 0.666 102 V HN 1.001 nan 8.190 nan 0.000 0.456 103 N N -2.355 116.317 118.700 -0.048 0.000 2.853 103 N HA 0.413 5.151 4.740 -0.004 0.000 0.258 103 N C -1.537 173.911 175.510 -0.103 0.000 1.444 103 N CA -0.896 52.174 53.050 0.033 0.000 0.837 103 N CB 1.110 39.661 38.487 0.107 0.000 1.489 103 N HN 0.023 nan 8.380 nan 0.000 0.529 104 Y N -1.288 119.047 120.300 0.058 0.000 2.462 104 Y HA 0.570 5.117 4.550 -0.004 0.000 0.346 104 Y C 0.550 176.276 175.900 -0.290 0.000 0.976 104 Y CA -0.835 57.206 58.100 -0.098 0.000 1.044 104 Y CB 2.392 40.802 38.460 -0.083 0.000 1.230 104 Y HN 0.661 nan 8.280 nan 0.000 0.455 105 T N 2.754 116.951 114.554 -0.594 0.000 2.904 105 T HA 0.233 4.581 4.350 -0.004 0.000 0.290 105 T C -1.883 172.679 174.700 -0.231 0.000 1.018 105 T CA -1.783 59.972 62.100 -0.574 0.000 1.075 105 T CB 0.886 69.120 68.868 -1.056 0.000 0.986 105 T HN 0.444 nan 8.240 nan 0.000 0.523 106 P HA 0.084 nan 4.420 nan 0.000 0.227 106 P C 0.811 178.079 177.300 -0.053 0.000 1.161 106 P CA 0.351 63.414 63.100 -0.061 0.000 0.788 106 P CB 0.178 31.860 31.700 -0.030 0.000 0.822 107 D N -0.456 119.911 120.400 -0.054 0.000 2.133 107 D HA -0.090 4.548 4.640 -0.004 0.000 0.195 107 D C 0.830 177.122 176.300 -0.013 0.000 0.997 107 D CA 1.220 55.212 54.000 -0.012 0.000 0.840 107 D CB -0.193 40.640 40.800 0.055 0.000 0.947 107 D HN 0.223 nan 8.370 nan 0.000 0.452 108 L N -0.238 120.961 121.223 -0.040 0.000 2.327 108 L HA 0.413 4.750 4.340 -0.004 0.000 0.258 108 L C -2.325 174.523 176.870 -0.037 0.000 1.024 108 L CA -2.140 52.686 54.840 -0.023 0.000 0.825 108 L CB 2.412 44.469 42.059 -0.003 0.000 1.386 108 L HN -0.216 nan 8.230 nan 0.000 0.417 109 P HA 0.156 nan 4.420 nan 0.000 0.274 109 P C -0.304 176.964 177.300 -0.053 0.000 1.237 109 P CA -0.433 62.636 63.100 -0.051 0.000 0.793 109 P CB 1.120 32.796 31.700 -0.040 0.000 0.977 110 K N 0.778 121.096 120.400 -0.137 0.000 2.044 110 K HA -0.202 4.115 4.320 -0.004 0.000 0.210 110 K C 1.553 178.143 176.600 -0.017 0.000 1.049 110 K CA 2.295 58.453 56.287 -0.214 0.000 0.927 110 K CB -0.462 31.733 32.500 -0.507 0.000 0.713 110 K HN 0.608 nan 8.250 nan 0.000 0.443 111 D N 0.743 121.129 120.400 -0.025 0.000 2.178 111 D HA -0.163 4.475 4.640 -0.004 0.000 0.201 111 D C 1.672 177.994 176.300 0.037 0.000 0.980 111 D CA 1.448 55.459 54.000 0.019 0.000 0.842 111 D CB -0.301 40.500 40.800 0.001 0.000 0.948 111 D HN 0.172 nan 8.370 nan 0.000 0.472 112 A N 0.622 123.458 122.820 0.026 0.000 1.969 112 A HA 0.001 4.319 4.320 -0.004 0.000 0.218 112 A C 2.519 180.130 177.584 0.044 0.000 1.169 112 A CA 1.269 53.321 52.037 0.026 0.000 0.635 112 A CB -0.604 18.406 19.000 0.017 0.000 0.810 112 A HN 0.194 nan 8.150 nan 0.000 0.445 113 V N 0.543 120.506 119.914 0.081 0.000 2.323 113 V HA -0.188 3.929 4.120 -0.004 0.000 0.244 113 V C 2.094 178.244 176.094 0.094 0.000 1.041 113 V CA 2.109 64.465 62.300 0.093 0.000 1.025 113 V CB -0.778 31.164 31.823 0.198 0.000 0.656 113 V HN 0.465 nan 8.190 nan 0.000 0.451 114 D N -0.108 120.388 120.400 0.160 0.000 2.117 114 D HA -0.156 4.482 4.640 -0.004 0.000 0.197 114 D C 2.391 178.740 176.300 0.082 0.000 0.987 114 D CA 1.796 55.883 54.000 0.146 0.000 0.829 114 D CB -0.337 40.568 40.800 0.175 0.000 0.961 114 D HN 0.405 nan 8.370 nan 0.000 0.460 115 S N -0.019 115.714 115.700 0.054 0.000 2.356 115 S HA -0.120 4.348 4.470 -0.004 0.000 0.223 115 S C 2.046 176.641 174.600 -0.008 0.000 1.032 115 S CA 1.459 59.668 58.200 0.015 0.000 1.005 115 S CB -0.198 63.000 63.200 -0.002 0.000 0.867 115 S HN 0.242 nan 8.310 nan 0.000 0.449 116 A N 0.830 123.654 122.820 0.007 0.000 1.902 116 A HA -0.024 4.293 4.320 -0.004 0.000 0.217 116 A C 2.338 179.957 177.584 0.059 0.000 1.181 116 A CA 1.892 53.954 52.037 0.042 0.000 0.623 116 A CB -1.069 17.960 19.000 0.048 0.000 0.818 116 A HN 0.466 nan 8.150 nan 0.000 0.443 117 V N -0.040 119.863 119.914 -0.018 0.000 2.358 117 V HA -0.257 3.861 4.120 -0.004 0.000 0.246 117 V C 2.512 178.521 176.094 -0.141 0.000 1.047 117 V CA 2.249 64.496 62.300 -0.088 0.000 1.035 117 V CB -0.727 31.033 31.823 -0.106 0.000 0.658 117 V HN 0.774 nan 8.190 nan 0.000 0.452 118 E N 0.337 120.484 120.200 -0.089 0.000 2.077 118 E HA -0.255 4.092 4.350 -0.004 0.000 0.193 118 E C 2.250 178.817 176.600 -0.055 0.000 0.989 118 E CA 1.373 57.715 56.400 -0.096 0.000 0.800 118 E CB -0.019 29.682 29.700 0.002 0.000 0.746 118 E HN 0.585 nan 8.360 nan 0.000 0.452 119 K N 0.002 120.392 120.400 -0.017 0.000 2.097 119 K HA -0.086 4.231 4.320 -0.004 0.000 0.205 119 K C 2.162 178.894 176.600 0.220 0.000 1.050 119 K CA 0.957 57.243 56.287 -0.001 0.000 0.938 119 K CB -0.099 32.248 32.500 -0.254 0.000 0.718 119 K HN 0.113 nan 8.250 nan 0.000 0.442 120 A N 1.455 124.444 122.820 0.283 0.000 1.933 120 A HA -0.122 4.196 4.320 -0.004 0.000 0.218 120 A C 2.104 179.758 177.584 0.116 0.000 1.175 120 A CA 1.229 53.404 52.037 0.230 0.000 0.628 120 A CB -0.578 18.481 19.000 0.099 0.000 0.814 120 A HN 0.147 nan 8.150 nan 0.000 0.444 121 L N -0.899 120.273 121.223 -0.085 0.000 2.093 121 L HA -0.145 4.193 4.340 -0.004 0.000 0.208 121 L C 2.569 179.449 176.870 0.016 0.000 1.085 121 L CA 1.692 56.358 54.840 -0.289 0.000 0.755 121 L CB -0.398 41.212 42.059 -0.749 0.000 0.904 121 L HN 0.412 nan 8.230 nan 0.000 0.435 122 K N 0.242 120.675 120.400 0.055 0.000 2.103 122 K HA -0.164 4.154 4.320 -0.004 0.000 0.207 122 K C 1.996 178.663 176.600 0.113 0.000 1.048 122 K CA 1.258 57.610 56.287 0.108 0.000 0.930 122 K CB 0.016 32.556 32.500 0.067 0.000 0.716 122 K HN 0.079 nan 8.250 nan 0.000 0.444 123 V N -0.047 119.917 119.914 0.084 0.000 2.332 123 V HA -0.259 3.859 4.120 -0.004 0.000 0.248 123 V C 1.695 177.686 176.094 -0.171 0.000 1.055 123 V CA 2.023 64.289 62.300 -0.057 0.000 1.038 123 V CB -0.561 31.181 31.823 -0.134 0.000 0.651 123 V HN 0.467 nan 8.190 nan 0.000 0.450 124 W N -0.172 121.209 121.300 0.134 0.000 2.523 124 W HA 0.054 4.713 4.660 -0.001 0.000 0.278 124 W C 2.459 179.074 176.519 0.161 0.000 1.236 124 W CA 0.684 58.115 57.345 0.144 0.000 1.306 124 W CB -0.172 29.384 29.460 0.161 0.000 1.101 124 W HN 0.189 nan 8.180 nan 0.000 0.577 125 E N 1.266 121.722 120.200 0.427 0.000 2.160 125 E HA -0.231 4.117 4.350 -0.004 0.000 0.195 125 E C 1.421 178.102 176.600 0.134 0.000 0.991 125 E CA 1.348 57.907 56.400 0.265 0.000 0.810 125 E CB -0.055 29.811 29.700 0.277 0.000 0.742 125 E HN 0.360 nan 8.360 nan 0.000 0.466 126 E N -0.297 119.973 120.200 0.116 0.000 2.481 126 E HA -0.065 4.282 4.350 -0.004 0.000 0.195 126 E C 1.317 177.949 176.600 0.053 0.000 1.047 126 E CA 0.716 57.153 56.400 0.061 0.000 0.867 126 E CB 0.749 30.471 29.700 0.037 0.000 0.858 126 E HN 0.291 nan 8.360 nan 0.000 0.513 127 V N -2.219 117.747 119.914 0.087 0.000 3.276 127 V HA 0.232 4.350 4.120 -0.004 0.000 0.319 127 V C 0.292 176.459 176.094 0.121 0.000 1.427 127 V CA 0.071 62.422 62.300 0.085 0.000 1.102 127 V CB 0.064 31.933 31.823 0.076 0.000 1.020 127 V HN 0.091 nan 8.190 nan 0.000 0.456 128 T N -3.347 111.276 114.554 0.115 0.000 2.787 128 T HA 0.593 4.940 4.350 -0.004 0.000 0.297 128 T C -2.909 171.812 174.700 0.036 0.000 1.221 128 T CA -0.937 61.224 62.100 0.102 0.000 1.006 128 T CB 1.887 70.828 68.868 0.122 0.000 1.328 128 T HN -0.010 nan 8.240 nan 0.000 0.509 129 P HA 0.336 nan 4.420 nan 0.000 0.258 129 P C -0.056 177.178 177.300 -0.110 0.000 1.416 129 P CA -0.272 62.813 63.100 -0.024 0.000 0.927 129 P CB -0.048 31.659 31.700 0.011 0.000 1.444 130 L N -0.723 120.390 121.223 -0.182 0.000 2.421 130 L HA 0.542 4.880 4.340 -0.004 0.000 0.263 130 L C 0.837 177.419 176.870 -0.480 0.000 1.122 130 L CA -0.031 54.575 54.840 -0.389 0.000 0.804 130 L CB 1.046 42.779 42.059 -0.544 0.000 1.150 130 L HN -0.117 nan 8.230 nan 0.000 0.457 131 T N 0.421 114.539 114.554 -0.727 0.000 2.883 131 T HA 0.684 5.032 4.350 -0.004 0.000 0.301 131 T C -1.474 172.659 174.700 -0.945 0.000 1.158 131 T CA -0.405 61.291 62.100 -0.673 0.000 1.007 131 T CB 0.987 69.568 68.868 -0.478 0.000 1.186 131 T HN 0.233 nan 8.240 nan 0.000 0.499 132 F N 1.131 120.988 119.950 -0.155 0.000 2.565 132 F HA 0.722 5.246 4.527 -0.005 0.000 0.313 132 F C 0.361 176.227 175.800 0.111 0.000 1.091 132 F CA -0.729 57.259 58.000 -0.021 0.000 0.915 132 F CB 2.618 41.609 39.000 -0.015 0.000 1.208 132 F HN 0.377 nan 8.300 nan 0.000 0.453 133 S N 1.524 117.467 115.700 0.406 0.000 2.526 133 S HA 0.550 5.018 4.470 -0.004 0.000 0.293 133 S C -0.838 173.824 174.600 0.103 0.000 1.092 133 S CA -0.835 57.550 58.200 0.308 0.000 0.980 133 S CB 2.183 65.589 63.200 0.344 0.000 1.048 133 S HN 0.620 nan 8.310 nan 0.000 0.483 134 R N 2.461 122.884 120.500 -0.129 0.000 2.349 134 R HA 0.598 4.936 4.340 -0.004 0.000 0.299 134 R C -1.253 174.805 176.300 -0.402 0.000 1.027 134 R CA -0.380 55.310 56.100 -0.683 0.000 0.958 134 R CB 0.392 30.258 30.300 -0.723 0.000 1.047 134 R HN 0.582 nan 8.270 nan 0.000 0.468 135 L N 3.993 124.924 121.223 -0.486 0.000 2.342 135 L HA 0.369 4.706 4.340 -0.004 0.000 0.271 135 L C -0.489 176.165 176.870 -0.359 0.000 1.008 135 L CA -0.732 53.968 54.840 -0.234 0.000 0.818 135 L CB 1.786 43.764 42.059 -0.135 0.000 1.296 135 L HN 0.781 nan 8.230 nan 0.000 0.427 136 Y N -0.275 119.985 120.300 -0.066 0.000 2.481 136 Y HA 0.183 4.731 4.550 -0.004 0.000 0.247 136 Y C 0.264 176.156 175.900 -0.013 0.000 1.151 136 Y CA -0.524 57.557 58.100 -0.031 0.000 1.238 136 Y CB 0.639 39.091 38.460 -0.014 0.000 1.179 136 Y HN 0.548 nan 8.280 nan 0.000 0.524 137 E N -1.639 118.617 120.200 0.094 0.000 2.388 137 E HA 0.572 4.920 4.350 -0.004 0.000 0.280 137 E C -0.035 176.582 176.600 0.028 0.000 1.019 137 E CA -0.724 55.713 56.400 0.061 0.000 0.806 137 E CB 1.864 31.605 29.700 0.069 0.000 1.246 137 E HN 0.087 nan 8.360 nan 0.000 0.443 138 G N 1.220 110.034 108.800 0.022 0.000 2.627 138 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.214 138 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.214 138 G C -1.180 173.725 174.900 0.009 0.000 1.331 138 G CA -0.505 44.603 45.100 0.014 0.000 0.891 138 G HN 0.536 nan 8.290 nan 0.000 0.539 139 E N 0.696 120.901 120.200 0.010 0.000 2.055 139 E HA 0.609 4.957 4.350 -0.004 0.000 0.274 139 E C 0.702 177.308 176.600 0.010 0.000 0.949 139 E CA 0.285 56.694 56.400 0.016 0.000 0.775 139 E CB 1.145 30.859 29.700 0.023 0.000 1.097 139 E HN 1.039 nan 8.360 nan 0.000 0.404 140 A N 2.963 125.786 122.820 0.005 0.000 2.252 140 A HA 0.253 4.570 4.320 -0.004 0.000 0.305 140 A C 0.833 178.429 177.584 0.021 0.000 1.097 140 A CA -0.472 51.561 52.037 -0.006 0.000 0.849 140 A CB 0.558 19.539 19.000 -0.031 0.000 1.142 140 A HN 0.428 nan 8.150 nan 0.000 0.499 141 D N -0.057 120.331 120.400 -0.020 0.000 2.084 141 D HA -0.065 4.573 4.640 -0.004 0.000 0.194 141 D C 0.319 176.662 176.300 0.071 0.000 0.990 141 D CA 1.644 55.617 54.000 -0.045 0.000 0.826 141 D CB -0.092 40.437 40.800 -0.450 0.000 0.971 141 D HN 0.488 nan 8.370 nan 0.000 0.453 142 I N 2.094 122.695 120.570 0.050 0.000 2.337 142 I HA 0.100 4.268 4.170 -0.004 0.000 0.285 142 I C -0.110 176.083 176.117 0.127 0.000 1.041 142 I CA -0.342 61.033 61.300 0.125 0.000 1.199 142 I CB 0.913 38.974 38.000 0.102 0.000 1.370 142 I HN -0.255 nan 8.210 nan 0.000 0.470 143 M N 7.239 126.917 119.600 0.131 0.000 2.108 143 M HA 0.456 4.934 4.480 -0.004 0.000 0.354 143 M C -0.352 176.033 176.300 0.141 0.000 1.229 143 M CA -0.189 55.181 55.300 0.117 0.000 1.081 143 M CB 1.109 33.784 32.600 0.125 0.000 1.606 143 M HN 0.394 nan 8.290 nan 0.000 0.467 144 I N 2.944 123.573 120.570 0.098 0.000 2.378 144 I HA 0.450 4.618 4.170 -0.004 0.000 0.291 144 I C 0.126 176.243 176.117 -0.000 0.000 0.992 144 I CA -0.234 61.113 61.300 0.078 0.000 1.154 144 I CB 1.736 39.752 38.000 0.026 0.000 1.315 144 I HN 0.778 nan 8.210 nan 0.000 0.448 145 S N 4.901 120.603 115.700 0.003 0.000 2.596 145 S HA 0.689 5.157 4.470 -0.004 0.000 0.270 145 S C -1.133 173.341 174.600 -0.211 0.000 1.155 145 S CA -0.835 57.329 58.200 -0.060 0.000 0.827 145 S CB 1.686 64.897 63.200 0.017 0.000 1.130 145 S HN 0.260 nan 8.310 nan 0.000 0.467 146 F N 0.682 120.623 119.950 -0.014 0.000 2.480 146 F HA 0.894 5.418 4.527 -0.004 0.000 0.329 146 F C 0.646 176.445 175.800 -0.003 0.000 1.091 146 F CA -0.028 57.965 58.000 -0.010 0.000 0.972 146 F CB 2.084 41.044 39.000 -0.067 0.000 1.150 146 F HN 1.107 nan 8.300 nan 0.000 0.467 147 A N 1.272 124.184 122.820 0.154 0.000 2.588 147 A HA 0.915 5.233 4.320 -0.004 0.000 0.290 147 A C -1.542 176.141 177.584 0.165 0.000 1.136 147 A CA -0.749 51.348 52.037 0.100 0.000 0.681 147 A CB 1.685 20.607 19.000 -0.130 0.000 1.282 147 A HN 1.027 nan 8.150 nan 0.000 0.421 148 V N -1.843 118.198 119.914 0.212 0.000 2.925 148 V HA 0.869 4.986 4.120 -0.004 0.000 0.311 148 V C 0.374 176.660 176.094 0.321 0.000 1.104 148 V CA -0.962 61.492 62.300 0.257 0.000 0.954 148 V CB 1.432 33.352 31.823 0.162 0.000 1.022 148 V HN 1.364 nan 8.190 nan 0.000 0.427 149 R N 0.451 121.170 120.500 0.365 0.000 3.726 149 R HA -0.194 4.143 4.340 -0.004 0.000 0.510 149 R C 0.379 176.896 176.300 0.361 0.000 0.241 149 R CA 1.466 57.753 56.100 0.312 0.000 1.592 149 R CB -1.305 29.117 30.300 0.203 0.000 0.955 149 R HN 1.010 nan 8.270 nan 0.000 0.585 150 E N 3.297 123.641 120.200 0.240 0.000 2.324 150 E HA 0.026 4.373 4.350 -0.004 0.000 0.271 150 E C 0.711 177.445 176.600 0.224 0.000 1.028 150 E CA 0.417 56.922 56.400 0.174 0.000 0.890 150 E CB 0.170 29.922 29.700 0.088 0.000 1.004 150 E HN 0.586 nan 8.360 nan 0.000 0.431 151 H N 2.245 121.338 119.070 0.039 0.000 2.865 151 H HA 0.306 4.860 4.556 -0.004 0.000 0.247 151 H C 0.909 176.235 175.328 -0.004 0.000 1.181 151 H CA 0.310 56.374 56.048 0.026 0.000 0.975 151 H CB 0.474 30.256 29.762 0.032 0.000 1.899 151 H HN 0.633 nan 8.280 nan 0.000 0.651 152 G N 1.501 110.186 108.800 -0.193 0.000 2.481 152 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.200 152 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.200 152 G C -0.105 174.645 174.900 -0.251 0.000 1.012 152 G CA 0.115 45.116 45.100 -0.164 0.000 0.676 152 G HN 0.642 nan 8.290 nan 0.000 0.488 153 D N -0.157 120.023 120.400 -0.367 0.000 2.549 153 D HA 0.599 5.237 4.640 -0.004 0.000 0.270 153 D C 0.937 177.047 176.300 -0.316 0.000 1.181 153 D CA -1.167 52.602 54.000 -0.385 0.000 1.070 153 D CB -0.134 40.573 40.800 -0.154 0.000 1.154 153 D HN 0.105 nan 8.370 nan 0.000 0.602 154 F N -1.869 117.829 119.950 -0.420 0.000 2.802 154 F HA 0.101 4.626 4.527 -0.004 0.000 0.300 154 F C 0.011 175.260 175.800 -0.918 0.000 1.168 154 F CA -0.202 57.385 58.000 -0.689 0.000 1.433 154 F CB 0.003 38.477 39.000 -0.875 0.000 1.115 154 F HN 0.105 nan 8.300 nan 0.000 0.582 155 Y N 1.054 121.355 120.300 0.002 0.000 2.787 155 Y HA 0.301 4.850 4.550 -0.003 0.000 0.352 155 Y C -2.433 173.441 175.900 -0.044 0.000 1.027 155 Y CA -3.886 54.184 58.100 -0.049 0.000 1.219 155 Y CB -0.199 38.137 38.460 -0.206 0.000 1.110 155 Y HN -0.174 nan 8.280 nan 0.000 0.614 156 P HA 0.068 nan 4.420 nan 0.000 0.272 156 P C -0.351 177.058 177.300 0.181 0.000 1.223 156 P CA -0.026 63.148 63.100 0.122 0.000 0.784 156 P CB 1.092 32.862 31.700 0.116 0.000 0.923 157 F N 1.496 121.669 119.950 0.372 0.000 2.403 157 F HA 0.087 4.612 4.527 -0.004 0.000 0.320 157 F C 1.668 177.572 175.800 0.172 0.000 1.176 157 F CA 0.150 58.295 58.000 0.242 0.000 1.206 157 F CB 0.052 39.140 39.000 0.146 0.000 1.235 157 F HN 0.322 nan 8.300 nan 0.000 0.565 158 D N -0.879 119.744 120.400 0.372 0.000 2.402 158 D HA 0.361 4.999 4.640 -0.004 0.000 0.216 158 D C 0.871 177.261 176.300 0.151 0.000 1.128 158 D CA 0.403 54.533 54.000 0.217 0.000 0.833 158 D CB -0.060 40.847 40.800 0.179 0.000 0.971 158 D HN 0.748 nan 8.370 nan 0.000 0.503 159 G N 1.185 110.076 108.800 0.152 0.000 2.615 159 G HA2 -0.158 3.800 3.960 -0.004 0.000 0.218 159 G HA3 -0.158 3.800 3.960 -0.004 0.000 0.218 159 G C -2.698 172.217 174.900 0.026 0.000 1.339 159 G CA -0.592 44.557 45.100 0.082 0.000 0.884 159 G HN 0.217 nan 8.290 nan 0.000 0.559 160 P HA 0.438 nan 4.420 nan 0.000 0.267 160 P C 0.861 178.137 177.300 -0.039 0.000 1.205 160 P CA 2.031 65.102 63.100 -0.048 0.000 0.765 160 P CB 0.602 32.277 31.700 -0.042 0.000 0.828 161 G N 3.017 111.772 108.800 -0.075 0.000 2.757 161 G HA2 -0.214 3.744 3.960 -0.004 0.000 0.638 161 G HA3 -0.214 3.744 3.960 -0.004 0.000 0.638 161 G C 0.029 174.918 174.900 -0.019 0.000 1.344 161 G CA -0.103 44.968 45.100 -0.049 0.000 0.855 161 G HN 0.649 nan 8.290 nan 0.000 0.537 162 N N -2.389 116.311 118.700 0.001 0.000 1.424 162 N HA -0.265 4.473 4.740 -0.004 0.000 0.147 162 N C 0.963 176.494 175.510 0.034 0.000 0.709 162 N CA 1.744 54.810 53.050 0.027 0.000 1.052 162 N CB -1.372 37.146 38.487 0.051 0.000 1.281 162 N HN 1.593 nan 8.380 nan 0.000 0.478 163 V N 2.951 122.917 119.914 0.086 0.000 2.529 163 V HA 0.013 4.131 4.120 -0.004 0.000 0.292 163 V C 1.712 177.843 176.094 0.061 0.000 1.028 163 V CA 0.478 62.858 62.300 0.132 0.000 1.074 163 V CB 0.329 32.319 31.823 0.278 0.000 0.958 163 V HN 0.324 nan 8.190 nan 0.000 0.481 164 L N 3.921 125.164 121.223 0.033 0.000 2.425 164 L HA 0.573 4.911 4.340 -0.004 0.000 0.215 164 L C 0.831 177.725 176.870 0.039 0.000 1.065 164 L CA 0.888 55.722 54.840 -0.010 0.000 0.842 164 L CB 0.083 42.123 42.059 -0.031 0.000 1.033 164 L HN 0.790 nan 8.230 nan 0.000 0.474 165 A N -0.784 122.060 122.820 0.038 0.000 2.522 165 A HA 0.568 4.886 4.320 -0.004 0.000 0.291 165 A C -1.598 176.017 177.584 0.052 0.000 1.039 165 A CA -0.606 51.366 52.037 -0.108 0.000 0.643 165 A CB 0.875 19.595 19.000 -0.467 0.000 1.310 165 A HN 0.312 nan 8.150 nan 0.000 0.436 166 H N -0.974 118.099 119.070 0.006 0.000 3.046 166 H HA 0.873 5.427 4.556 -0.004 0.000 0.361 166 H C -0.713 174.403 175.328 -0.354 0.000 1.235 166 H CA -0.514 55.456 56.048 -0.130 0.000 1.146 166 H CB 1.628 31.297 29.762 -0.155 0.000 1.859 166 H HN 1.672 nan 8.280 nan 0.000 0.548 167 A N 1.562 124.248 122.820 -0.224 0.000 2.532 167 A HA 0.635 4.952 4.320 -0.004 0.000 0.290 167 A C -2.095 175.139 177.584 -0.583 0.000 1.143 167 A CA -0.796 51.040 52.037 -0.335 0.000 0.728 167 A CB 1.703 20.668 19.000 -0.058 0.000 1.317 167 A HN 0.534 nan 8.150 nan 0.000 0.414 168 Y N 0.097 120.305 120.300 -0.153 0.000 2.446 168 Y HA 0.609 5.157 4.550 -0.003 0.000 0.338 168 Y C 0.930 176.616 175.900 -0.357 0.000 1.055 168 Y CA -0.052 57.879 58.100 -0.282 0.000 1.101 168 Y CB 1.734 40.049 38.460 -0.242 0.000 1.221 168 Y HN 0.948 nan 8.280 nan 0.000 0.460 169 A N 3.598 126.073 122.820 -0.575 0.000 2.475 169 A HA 0.305 4.622 4.320 -0.004 0.000 0.239 169 A C -2.508 174.806 177.584 -0.451 0.000 1.087 169 A CA -1.166 50.420 52.037 -0.750 0.000 0.779 169 A CB -0.582 17.644 19.000 -1.290 0.000 1.036 169 A HN 0.511 nan 8.150 nan 0.000 0.506 170 P HA 0.383 nan 4.420 nan 0.000 0.265 170 P C 0.460 177.275 177.300 -0.809 0.000 1.187 170 P CA 1.462 63.925 63.100 -1.061 0.000 0.766 170 P CB 0.621 31.493 31.700 -1.380 0.000 0.820 171 G N 2.387 110.677 108.800 -0.850 0.000 2.341 171 G HA2 0.265 4.223 3.960 -0.004 0.000 0.293 171 G HA3 0.265 4.223 3.960 -0.004 0.000 0.293 171 G C -3.341 171.492 174.900 -0.111 0.000 1.298 171 G CA -0.804 44.073 45.100 -0.372 0.000 0.868 171 G HN 0.345 nan 8.290 nan 0.000 0.540 172 P HA 0.541 nan 4.420 nan 0.000 0.278 172 P C 1.121 178.419 177.300 -0.002 0.000 1.266 172 P CA 1.321 64.440 63.100 0.032 0.000 0.807 172 P CB 1.230 32.937 31.700 0.012 0.000 1.094 173 G N 1.188 110.000 108.800 0.019 0.000 2.583 173 G HA2 -0.366 3.591 3.960 -0.004 0.000 0.292 173 G HA3 -0.366 3.591 3.960 -0.004 0.000 0.292 173 G C 0.949 175.837 174.900 -0.020 0.000 1.203 173 G CA 0.306 45.397 45.100 -0.015 0.000 0.987 173 G HN 0.555 nan 8.290 nan 0.000 0.554 174 I N 2.006 122.512 120.570 -0.107 0.000 2.567 174 I HA -0.024 4.144 4.170 -0.004 0.000 0.257 174 I C 1.042 177.066 176.117 -0.154 0.000 1.184 174 I CA 0.751 61.955 61.300 -0.161 0.000 1.451 174 I CB -0.459 37.318 38.000 -0.373 0.000 1.089 174 I HN 0.461 nan 8.210 nan 0.000 0.441 175 N N 0.927 119.542 118.700 -0.142 0.000 2.458 175 N HA 0.232 4.970 4.740 -0.004 0.000 0.258 175 N C 0.840 176.402 175.510 0.087 0.000 1.219 175 N CA 1.333 54.334 53.050 -0.082 0.000 0.902 175 N CB 0.670 39.055 38.487 -0.169 0.000 1.076 175 N HN 0.364 nan 8.380 nan 0.000 0.455 176 G N 0.625 109.503 108.800 0.130 0.000 2.225 176 G HA2 -0.265 3.693 3.960 -0.004 0.000 0.254 176 G HA3 -0.265 3.693 3.960 -0.004 0.000 0.254 176 G C -0.330 174.728 174.900 0.264 0.000 0.988 176 G CA 0.026 45.322 45.100 0.327 0.000 0.625 176 G HN 0.595 nan 8.290 nan 0.000 0.527 177 D N 0.828 121.356 120.400 0.215 0.000 2.329 177 D HA 0.674 5.312 4.640 -0.004 0.000 0.246 177 D C 0.479 176.807 176.300 0.045 0.000 1.111 177 D CA 0.940 55.037 54.000 0.162 0.000 0.941 177 D CB 1.435 42.344 40.800 0.183 0.000 1.169 177 D HN 0.900 nan 8.370 nan 0.000 0.441 178 A N 1.329 124.157 122.820 0.012 0.000 2.374 178 A HA 0.547 4.865 4.320 -0.004 0.000 0.305 178 A C -1.212 176.354 177.584 -0.030 0.000 1.053 178 A CA -0.643 51.317 52.037 -0.128 0.000 0.726 178 A CB 0.779 19.716 19.000 -0.104 0.000 1.229 178 A HN 0.679 nan 8.150 nan 0.000 0.431 179 H N 0.730 119.656 119.070 -0.240 0.000 2.489 179 H HA 0.555 5.109 4.556 -0.004 0.000 0.343 179 H C -1.583 173.464 175.328 -0.469 0.000 1.086 179 H CA -0.491 55.442 56.048 -0.191 0.000 1.198 179 H CB 1.823 31.577 29.762 -0.013 0.000 1.490 179 H HN 0.561 nan 8.280 nan 0.000 0.504 180 F N 1.223 120.990 119.950 -0.306 0.000 2.458 180 F HA 0.089 4.614 4.527 -0.004 0.000 0.336 180 F C 0.453 175.979 175.800 -0.456 0.000 1.114 180 F CA -0.957 56.750 58.000 -0.487 0.000 0.987 180 F CB 1.198 39.559 39.000 -1.065 0.000 1.130 180 F HN 0.520 nan 8.300 nan 0.000 0.458 181 D N 2.665 122.715 120.400 -0.584 0.000 2.346 181 D HA -0.042 4.596 4.640 -0.004 0.000 0.260 181 D C 0.575 176.959 176.300 0.139 0.000 1.252 181 D CA 0.380 53.883 54.000 -0.829 0.000 0.895 181 D CB 0.566 40.779 40.800 -0.978 0.000 1.097 181 D HN 0.480 nan 8.370 nan 0.000 0.489 182 D N 2.425 122.947 120.400 0.202 0.000 2.363 182 D HA -0.074 4.564 4.640 -0.004 0.000 0.226 182 D C 0.508 176.892 176.300 0.140 0.000 1.020 182 D CA 0.144 54.362 54.000 0.364 0.000 0.892 182 D CB 0.321 41.289 40.800 0.280 0.000 0.900 182 D HN 0.408 nan 8.370 nan 0.000 0.531 183 D N 0.288 120.709 120.400 0.034 0.000 2.363 183 D HA -0.032 4.606 4.640 -0.004 0.000 0.226 183 D C 0.299 176.532 176.300 -0.112 0.000 1.020 183 D CA 0.482 54.473 54.000 -0.016 0.000 0.892 183 D CB 0.422 41.223 40.800 0.002 0.000 0.900 183 D HN 0.248 nan 8.370 nan 0.000 0.531 184 E N 0.281 120.349 120.200 -0.220 0.000 2.283 184 E HA 0.198 4.546 4.350 -0.004 0.000 0.267 184 E C -0.049 176.216 176.600 -0.557 0.000 1.045 184 E CA -0.567 55.527 56.400 -0.510 0.000 0.884 184 E CB 0.890 30.000 29.700 -0.982 0.000 1.106 184 E HN -0.129 nan 8.360 nan 0.000 0.408 185 Q N 1.509 121.003 119.800 -0.510 0.000 2.456 185 Q HA 0.172 4.509 4.340 -0.004 0.000 0.234 185 Q C -1.582 174.207 176.000 -0.352 0.000 1.061 185 Q CA -0.254 55.363 55.803 -0.310 0.000 0.896 185 Q CB -0.022 28.612 28.738 -0.173 0.000 1.233 185 Q HN 0.333 nan 8.270 nan 0.000 0.506 186 W N 3.188 124.466 121.300 -0.038 0.000 2.304 186 W HA 0.354 5.012 4.660 -0.005 0.000 0.313 186 W C 0.542 177.044 176.519 -0.029 0.000 1.323 186 W CA -0.308 57.020 57.345 -0.029 0.000 1.223 186 W CB 0.805 30.258 29.460 -0.011 0.000 1.237 186 W HN 0.525 nan 8.180 nan 0.000 0.535 187 T N -1.001 113.670 114.554 0.195 0.000 2.916 187 T HA 0.377 4.724 4.350 -0.004 0.000 0.292 187 T C 0.688 175.466 174.700 0.130 0.000 1.064 187 T CA -1.167 61.005 62.100 0.120 0.000 1.011 187 T CB 1.944 70.853 68.868 0.067 0.000 1.152 187 T HN 0.558 nan 8.240 nan 0.000 0.510 188 K N -0.126 120.325 120.400 0.085 0.000 2.365 188 K HA 0.127 4.444 4.320 -0.004 0.000 0.197 188 K C 0.144 176.787 176.600 0.072 0.000 1.042 188 K CA 0.459 56.789 56.287 0.072 0.000 0.987 188 K CB -0.172 32.349 32.500 0.035 0.000 0.779 188 K HN 0.710 nan 8.250 nan 0.000 0.484 189 D N 0.531 120.973 120.400 0.071 0.000 2.658 189 D HA -0.006 4.632 4.640 -0.004 0.000 0.243 189 D C 0.577 176.933 176.300 0.094 0.000 1.159 189 D CA -0.255 53.785 54.000 0.067 0.000 1.084 189 D CB 0.084 40.907 40.800 0.039 0.000 1.227 189 D HN -0.001 nan 8.370 nan 0.000 0.636 190 T N -4.108 110.491 114.554 0.075 0.000 3.134 190 T HA 0.114 4.462 4.350 -0.004 0.000 0.260 190 T C 1.377 176.117 174.700 0.066 0.000 1.027 190 T CA 0.500 62.655 62.100 0.092 0.000 0.913 190 T CB -0.891 68.008 68.868 0.051 0.000 1.046 190 T HN 0.503 nan 8.240 nan 0.000 0.553 191 T N -1.142 113.439 114.554 0.044 0.000 2.833 191 T HA 0.206 4.553 4.350 -0.004 0.000 0.269 191 T C 1.477 176.191 174.700 0.023 0.000 1.054 191 T CA 0.970 63.086 62.100 0.025 0.000 1.135 191 T CB -0.432 68.445 68.868 0.015 0.000 0.869 191 T HN 0.517 nan 8.240 nan 0.000 0.466 192 G N 0.358 109.174 108.800 0.026 0.000 3.387 192 G HA2 0.500 4.458 3.960 -0.004 0.000 0.194 192 G HA3 0.500 4.458 3.960 -0.004 0.000 0.194 192 G C -0.841 174.051 174.900 -0.014 0.000 1.417 192 G CA -0.344 44.745 45.100 -0.018 0.000 0.777 192 G HN 0.300 nan 8.290 nan 0.000 0.721 193 T N 1.973 116.439 114.554 -0.147 0.000 2.821 193 T HA 0.315 4.663 4.350 -0.004 0.000 0.307 193 T C -0.155 174.528 174.700 -0.027 0.000 1.034 193 T CA -0.485 61.436 62.100 -0.298 0.000 0.953 193 T CB 0.737 69.134 68.868 -0.785 0.000 0.968 193 T HN 0.396 nan 8.240 nan 0.000 0.462 194 N N 3.657 122.439 118.700 0.136 0.000 2.427 194 N HA -0.017 4.721 4.740 -0.004 0.000 0.269 194 N C 1.054 176.752 175.510 0.314 0.000 1.235 194 N CA -0.300 52.900 53.050 0.250 0.000 0.934 194 N CB 0.662 39.327 38.487 0.296 0.000 1.121 194 N HN 0.426 nan 8.380 nan 0.000 0.480 195 L N 6.800 128.242 121.223 0.365 0.000 2.046 195 L HA -0.112 4.226 4.340 -0.004 0.000 0.208 195 L C 1.874 178.828 176.870 0.140 0.000 1.077 195 L CA 1.678 56.672 54.840 0.256 0.000 0.747 195 L CB -1.021 41.078 42.059 0.067 0.000 0.896 195 L HN 0.648 nan 8.230 nan 0.000 0.432 196 F N -0.164 119.797 119.950 0.019 0.000 2.065 196 F HA -0.257 4.267 4.527 -0.005 0.000 0.298 196 F C 2.047 177.819 175.800 -0.046 0.000 1.112 196 F CA 2.029 60.000 58.000 -0.048 0.000 1.212 196 F CB -0.643 38.298 39.000 -0.098 0.000 0.975 196 F HN 0.081 nan 8.300 nan 0.000 0.476 197 L N -0.460 120.535 121.223 -0.380 0.000 2.017 197 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 197 L C 2.416 179.216 176.870 -0.117 0.000 1.073 197 L CA 1.311 55.889 54.840 -0.436 0.000 0.745 197 L CB -0.982 41.069 42.059 -0.013 0.000 0.894 197 L HN 0.057 nan 8.230 nan 0.000 0.432 198 V N 0.005 119.973 119.914 0.090 0.000 2.427 198 V HA -0.247 3.871 4.120 -0.004 0.000 0.248 198 V C 2.742 178.979 176.094 0.237 0.000 1.051 198 V CA 1.684 64.105 62.300 0.202 0.000 1.048 198 V CB -0.903 31.139 31.823 0.364 0.000 0.666 198 V HN 0.466 nan 8.190 nan 0.000 0.456 199 A N 0.181 123.129 122.820 0.213 0.000 1.902 199 A HA -0.105 4.213 4.320 -0.004 0.000 0.217 199 A C 2.445 180.108 177.584 0.132 0.000 1.181 199 A CA 2.019 54.203 52.037 0.246 0.000 0.623 199 A CB -0.773 18.280 19.000 0.089 0.000 0.818 199 A HN 0.561 nan 8.150 nan 0.000 0.443 200 A N -0.880 121.926 122.820 -0.023 0.000 1.908 200 A HA -0.209 4.109 4.320 -0.004 0.000 0.218 200 A C 2.016 179.800 177.584 0.334 0.000 1.181 200 A CA 2.165 54.253 52.037 0.084 0.000 0.627 200 A CB -0.893 17.939 19.000 -0.281 0.000 0.818 200 A HN 0.800 nan 8.150 nan 0.000 0.445 201 H N -0.368 118.779 119.070 0.129 0.000 2.357 201 H HA -0.077 4.476 4.556 -0.004 0.000 0.301 201 H C 1.949 177.273 175.328 -0.006 0.000 1.082 201 H CA 1.812 57.926 56.048 0.110 0.000 1.342 201 H CB 0.096 29.908 29.762 0.084 0.000 1.389 201 H HN 0.381 nan 8.280 nan 0.000 0.511 202 E N 0.417 120.694 120.200 0.129 0.000 2.106 202 E HA -0.118 4.229 4.350 -0.004 0.000 0.192 202 E C 2.324 178.918 176.600 -0.009 0.000 0.984 202 E CA 0.621 57.056 56.400 0.058 0.000 0.806 202 E CB -0.067 29.610 29.700 -0.040 0.000 0.750 202 E HN 0.553 nan 8.360 nan 0.000 0.458 203 I N 0.772 121.345 120.570 0.005 0.000 2.493 203 I HA -0.117 4.051 4.170 -0.004 0.000 0.254 203 I C 2.326 178.233 176.117 -0.349 0.000 1.160 203 I CA 1.092 62.332 61.300 -0.101 0.000 1.445 203 I CB -1.653 36.315 38.000 -0.053 0.000 1.086 203 I HN 0.049 nan 8.210 nan 0.000 0.433 204 G N 0.404 108.964 108.800 -0.400 0.000 2.440 204 G HA2 -0.245 3.712 3.960 -0.004 0.000 0.218 204 G HA3 -0.245 3.712 3.960 -0.004 0.000 0.218 204 G C 1.549 176.235 174.900 -0.358 0.000 1.154 204 G CA 0.582 45.259 45.100 -0.704 0.000 0.767 204 G HN 0.376 nan 8.290 nan 0.000 0.552 205 H N 0.733 119.734 119.070 -0.113 0.000 2.357 205 H HA 0.041 4.595 4.556 -0.003 0.000 0.301 205 H C 2.968 178.353 175.328 0.095 0.000 1.082 205 H CA 1.282 57.393 56.048 0.105 0.000 1.342 205 H CB -0.422 29.401 29.762 0.101 0.000 1.389 205 H HN 0.274 nan 8.280 nan 0.000 0.511 206 S N 0.489 116.276 115.700 0.145 0.000 2.442 206 S HA -0.041 4.427 4.470 -0.004 0.000 0.236 206 S C 2.155 176.947 174.600 0.320 0.000 1.007 206 S CA 0.561 58.875 58.200 0.190 0.000 0.965 206 S CB -0.064 63.236 63.200 0.167 0.000 0.773 206 S HN 0.288 nan 8.310 nan 0.000 0.504 207 L N -0.158 121.172 121.223 0.179 0.000 2.567 207 L HA 0.267 4.604 4.340 -0.004 0.000 0.225 207 L C 1.614 178.638 176.870 0.257 0.000 1.119 207 L CA 0.475 55.488 54.840 0.288 0.000 0.871 207 L CB 0.049 42.114 42.059 0.011 0.000 1.036 207 L HN 0.497 nan 8.230 nan 0.000 0.459 208 G N 0.139 109.062 108.800 0.204 0.000 2.183 208 G HA2 -0.163 3.794 3.960 -0.004 0.000 0.168 208 G HA3 -0.163 3.794 3.960 -0.004 0.000 0.168 208 G C -0.108 174.972 174.900 0.299 0.000 1.008 208 G CA -0.632 44.635 45.100 0.277 0.000 0.677 208 G HN 0.097 nan 8.290 nan 0.000 0.498 209 L N 0.626 121.960 121.223 0.186 0.000 2.309 209 L HA 0.764 5.102 4.340 -0.004 0.000 0.282 209 L C 0.472 177.337 176.870 -0.008 0.000 1.036 209 L CA -1.076 53.785 54.840 0.035 0.000 0.806 209 L CB 1.507 43.530 42.059 -0.061 0.000 1.220 209 L HN 0.178 nan 8.230 nan 0.000 0.429 210 F N 1.181 120.889 119.950 -0.402 0.000 2.476 210 F HA 0.393 4.918 4.527 -0.003 0.000 0.358 210 F C 0.555 176.284 175.800 -0.118 0.000 1.091 210 F CA -0.708 56.978 58.000 -0.522 0.000 1.131 210 F CB 0.858 39.345 39.000 -0.855 0.000 1.653 210 F HN 0.374 nan 8.300 nan 0.000 0.518 211 H N 0.245 118.705 119.070 -1.018 0.000 2.732 211 H HA 0.234 4.787 4.556 -0.004 0.000 0.351 211 H C -0.570 174.631 175.328 -0.210 0.000 1.090 211 H CA -0.391 55.311 56.048 -0.577 0.000 1.431 211 H CB 1.253 30.534 29.762 -0.801 0.000 1.447 211 H HN 0.312 nan 8.280 nan 0.000 0.582 212 S N 1.004 116.766 115.700 0.102 0.000 2.593 212 S HA 0.476 4.944 4.470 -0.004 0.000 0.297 212 S C 0.828 175.555 174.600 0.211 0.000 1.112 212 S CA -0.301 57.991 58.200 0.153 0.000 1.043 212 S CB 1.298 64.617 63.200 0.199 0.000 1.054 212 S HN 0.755 nan 8.310 nan 0.000 0.516 213 A N 3.153 126.081 122.820 0.180 0.000 2.178 213 A HA 0.234 4.552 4.320 -0.004 0.000 0.211 213 A C 0.808 178.501 177.584 0.182 0.000 1.157 213 A CA 0.031 52.197 52.037 0.217 0.000 0.780 213 A CB -0.863 18.206 19.000 0.116 0.000 0.828 213 A HN 0.877 nan 8.150 nan 0.000 0.476 214 N N 0.946 119.727 118.700 0.135 0.000 2.416 214 N HA 0.087 4.824 4.740 -0.004 0.000 0.265 214 N C 1.305 176.761 175.510 -0.091 0.000 1.195 214 N CA 0.556 53.625 53.050 0.031 0.000 0.943 214 N CB 0.592 39.116 38.487 0.062 0.000 1.115 214 N HN 0.276 nan 8.380 nan 0.000 0.481 215 T N 0.510 114.879 114.554 -0.307 0.000 3.025 215 T HA -0.087 4.261 4.350 -0.004 0.000 0.270 215 T C 0.912 175.401 174.700 -0.352 0.000 1.126 215 T CA 0.958 62.668 62.100 -0.651 0.000 1.105 215 T CB 0.025 68.583 68.868 -0.517 0.000 0.884 215 T HN 0.500 nan 8.240 nan 0.000 0.522 216 E N 0.825 120.933 120.200 -0.153 0.000 2.460 216 E HA 0.401 4.749 4.350 -0.004 0.000 0.200 216 E C 0.967 177.563 176.600 -0.006 0.000 1.011 216 E CA 0.091 56.448 56.400 -0.072 0.000 0.912 216 E CB 0.443 30.109 29.700 -0.057 0.000 0.953 216 E HN 0.709 nan 8.360 nan 0.000 0.494 217 A N 1.435 124.280 122.820 0.042 0.000 2.425 217 A HA 0.104 4.422 4.320 -0.004 0.000 0.249 217 A C 1.142 178.830 177.584 0.175 0.000 1.084 217 A CA -0.248 51.855 52.037 0.109 0.000 0.781 217 A CB 0.362 19.455 19.000 0.156 0.000 1.019 217 A HN 0.176 nan 8.150 nan 0.000 0.490 218 L N 2.134 123.457 121.223 0.167 0.000 2.265 218 L HA -0.075 4.262 4.340 -0.004 0.000 0.215 218 L C 1.630 178.726 176.870 0.375 0.000 1.117 218 L CA 1.800 56.793 54.840 0.255 0.000 0.782 218 L CB -0.400 41.794 42.059 0.225 0.000 0.914 218 L HN 0.669 nan 8.230 nan 0.000 0.441 219 M N -1.349 118.425 119.600 0.290 0.000 2.618 219 M HA 0.045 4.522 4.480 -0.004 0.000 0.240 219 M C -0.107 176.379 176.300 0.311 0.000 1.123 219 M CA -0.104 55.342 55.300 0.243 0.000 1.060 219 M CB -1.357 31.308 32.600 0.109 0.000 1.535 219 M HN 0.202 nan 8.290 nan 0.000 0.507 220 Y N 4.606 124.993 120.300 0.145 0.000 2.436 220 Y HA 0.211 4.760 4.550 -0.002 0.000 0.336 220 Y C -1.647 174.219 175.900 -0.058 0.000 1.049 220 Y CA -2.492 55.619 58.100 0.019 0.000 1.294 220 Y CB 0.654 39.119 38.460 0.008 0.000 1.179 220 Y HN 0.043 nan 8.280 nan 0.000 0.520 221 P HA 0.039 nan 4.420 nan 0.000 0.244 221 P C -1.201 175.840 177.300 -0.431 0.000 1.723 221 P CA 0.452 63.159 63.100 -0.656 0.000 1.110 221 P CB -0.030 31.060 31.700 -1.017 0.000 1.972 222 L N 4.021 125.142 121.223 -0.169 0.000 2.639 222 L HA 0.342 4.680 4.340 -0.004 0.000 0.264 222 L C -1.826 175.092 176.870 0.081 0.000 0.948 222 L CA -0.939 53.899 54.840 -0.004 0.000 0.912 222 L CB 1.822 43.969 42.059 0.147 0.000 1.294 222 L HN 0.113 nan 8.230 nan 0.000 0.412 223 Y N 4.941 125.227 120.300 -0.023 0.000 2.323 223 Y HA 0.471 5.019 4.550 -0.003 0.000 0.331 223 Y C -0.851 175.111 175.900 0.103 0.000 1.092 223 Y CA -0.100 58.015 58.100 0.025 0.000 1.150 223 Y CB 0.840 39.297 38.460 -0.006 0.000 1.200 223 Y HN 0.689 nan 8.280 nan 0.000 0.472 224 H N 3.563 122.188 119.070 -0.743 0.000 2.667 224 H HA 0.225 4.779 4.556 -0.004 0.000 0.353 224 H C 0.452 175.380 175.328 -0.667 0.000 1.072 224 H CA -0.048 55.713 56.048 -0.479 0.000 1.214 224 H CB 1.855 31.474 29.762 -0.239 0.000 1.600 224 H HN 0.833 nan 8.280 nan 0.000 0.527 225 S N 4.133 119.664 115.700 -0.281 0.000 2.442 225 S HA -0.101 4.367 4.470 -0.004 0.000 0.236 225 S C 1.392 175.783 174.600 -0.348 0.000 1.007 225 S CA 0.625 58.684 58.200 -0.235 0.000 0.965 225 S CB -0.086 63.100 63.200 -0.024 0.000 0.773 225 S HN 0.654 nan 8.310 nan 0.000 0.504 226 L N 1.917 122.724 121.223 -0.693 0.000 2.627 226 L HA 0.159 4.497 4.340 -0.004 0.000 0.232 226 L C 0.227 176.882 176.870 -0.358 0.000 1.150 226 L CA -0.136 54.385 54.840 -0.530 0.000 0.917 226 L CB -0.825 40.853 42.059 -0.635 0.000 1.104 226 L HN 0.211 nan 8.230 nan 0.000 0.445 227 T N 0.005 114.371 114.554 -0.313 0.000 2.888 227 T HA -0.023 4.325 4.350 -0.004 0.000 0.301 227 T C 0.130 174.794 174.700 -0.060 0.000 1.001 227 T CA -0.088 61.924 62.100 -0.146 0.000 1.147 227 T CB 0.958 69.750 68.868 -0.126 0.000 0.931 227 T HN 0.009 nan 8.240 nan 0.000 0.541 228 D N 2.926 123.321 120.400 -0.009 0.000 2.365 228 D HA 0.158 4.796 4.640 -0.004 0.000 0.237 228 D C 1.130 177.481 176.300 0.085 0.000 1.190 228 D CA -0.365 53.648 54.000 0.023 0.000 0.867 228 D CB 0.384 41.194 40.800 0.017 0.000 1.050 228 D HN 0.421 nan 8.370 nan 0.000 0.491 229 L N 2.598 123.874 121.223 0.088 0.000 2.131 229 L HA -0.163 4.175 4.340 -0.004 0.000 0.210 229 L C 2.468 179.427 176.870 0.149 0.000 1.092 229 L CA 1.495 56.419 54.840 0.140 0.000 0.759 229 L CB -0.585 41.534 42.059 0.099 0.000 0.903 229 L HN 0.516 nan 8.230 nan 0.000 0.435 230 T N -2.732 111.875 114.554 0.089 0.000 2.915 230 T HA -0.177 4.170 4.350 -0.004 0.000 0.269 230 T C 1.733 176.485 174.700 0.087 0.000 1.071 230 T CA 0.823 62.965 62.100 0.070 0.000 1.132 230 T CB -0.196 68.693 68.868 0.035 0.000 0.878 230 T HN 0.321 nan 8.240 nan 0.000 0.479 231 R N -0.204 120.356 120.500 0.100 0.000 2.468 231 R HA 0.372 4.710 4.340 -0.004 0.000 0.280 231 R C -0.217 176.145 176.300 0.103 0.000 0.963 231 R CA -0.605 55.539 56.100 0.074 0.000 1.083 231 R CB -0.088 30.236 30.300 0.040 0.000 1.200 231 R HN 0.405 nan 8.270 nan 0.000 0.541 232 F N 3.167 123.143 119.950 0.043 0.000 2.563 232 F HA 0.028 4.555 4.527 0.000 0.000 0.363 232 F C 0.496 176.314 175.800 0.030 0.000 1.123 232 F CA 0.155 58.190 58.000 0.059 0.000 1.307 232 F CB 0.404 39.498 39.000 0.156 0.000 1.115 232 F HN 0.055 nan 8.300 nan 0.000 0.592 233 R N 5.076 124.910 120.500 -1.110 0.000 2.739 233 R HA 0.424 4.762 4.340 -0.004 0.000 0.266 233 R C -2.213 173.590 176.300 -0.828 0.000 1.044 233 R CA -1.169 54.411 56.100 -0.866 0.000 0.885 233 R CB 0.456 30.541 30.300 -0.359 0.000 1.260 233 R HN 0.660 nan 8.270 nan 0.000 0.477 234 L N 2.187 123.048 121.223 -0.604 0.000 2.439 234 L HA 0.284 4.622 4.340 -0.004 0.000 0.269 234 L C 0.822 177.551 176.870 -0.235 0.000 1.179 234 L CA -0.347 54.249 54.840 -0.408 0.000 0.828 234 L CB 1.256 43.090 42.059 -0.374 0.000 1.106 234 L HN 0.905 nan 8.230 nan 0.000 0.467 235 S N 0.969 116.585 115.700 -0.140 0.000 2.645 235 S HA 0.092 4.560 4.470 -0.004 0.000 0.266 235 S C 0.540 175.117 174.600 -0.038 0.000 1.258 235 S CA -0.618 57.538 58.200 -0.072 0.000 0.990 235 S CB 1.528 64.712 63.200 -0.025 0.000 0.967 235 S HN 0.625 nan 8.310 nan 0.000 0.556 236 Q N 0.478 120.269 119.800 -0.014 0.000 2.170 236 Q HA -0.118 4.220 4.340 -0.004 0.000 0.203 236 Q C 1.449 177.477 176.000 0.047 0.000 0.976 236 Q CA 2.175 57.984 55.803 0.009 0.000 0.858 236 Q CB -0.671 28.077 28.738 0.016 0.000 0.907 236 Q HN 0.928 nan 8.270 nan 0.000 0.433 237 D N -0.473 119.972 120.400 0.075 0.000 2.144 237 D HA -0.159 4.479 4.640 -0.004 0.000 0.199 237 D C 1.047 177.426 176.300 0.131 0.000 0.984 237 D CA 1.485 55.578 54.000 0.154 0.000 0.834 237 D CB -0.028 40.871 40.800 0.165 0.000 0.955 237 D HN 0.312 nan 8.370 nan 0.000 0.465 238 D N -0.159 120.298 120.400 0.095 0.000 2.117 238 D HA -0.105 4.533 4.640 -0.004 0.000 0.198 238 D C 2.306 178.664 176.300 0.097 0.000 0.982 238 D CA 0.647 54.725 54.000 0.130 0.000 0.828 238 D CB -0.076 40.789 40.800 0.109 0.000 0.967 238 D HN 0.385 nan 8.370 nan 0.000 0.464 239 I N 1.313 121.902 120.570 0.032 0.000 2.163 239 I HA -0.250 3.918 4.170 -0.004 0.000 0.240 239 I C 2.077 178.172 176.117 -0.037 0.000 1.081 239 I CA 0.947 62.261 61.300 0.023 0.000 1.353 239 I CB -0.393 37.605 38.000 -0.002 0.000 1.054 239 I HN -0.030 nan 8.210 nan 0.000 0.407 240 N N 0.717 119.379 118.700 -0.064 0.000 2.061 240 N HA -0.178 4.559 4.740 -0.004 0.000 0.193 240 N C 1.979 177.170 175.510 -0.532 0.000 1.030 240 N CA 1.288 54.262 53.050 -0.127 0.000 0.856 240 N CB -0.379 38.143 38.487 0.058 0.000 1.023 240 N HN 0.437 nan 8.380 nan 0.000 0.424 241 G N 1.397 109.652 108.800 -0.908 0.000 2.459 241 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.217 241 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.217 241 G C 1.486 176.017 174.900 -0.616 0.000 1.183 241 G CA 0.522 44.672 45.100 -1.583 0.000 0.776 241 G HN 0.196 nan 8.290 nan 0.000 0.552 242 I N 0.717 121.175 120.570 -0.187 0.000 2.315 242 I HA -0.090 4.078 4.170 -0.004 0.000 0.248 242 I C 2.753 178.905 176.117 0.059 0.000 1.117 242 I CA 1.226 62.553 61.300 0.045 0.000 1.404 242 I CB -0.184 38.005 38.000 0.316 0.000 1.071 242 I HN 0.265 nan 8.210 nan 0.000 0.419 243 Q N -0.617 119.181 119.800 -0.003 0.000 2.378 243 Q HA -0.086 4.252 4.340 -0.004 0.000 0.205 243 Q C 2.195 178.174 176.000 -0.034 0.000 0.954 243 Q CA 1.266 57.084 55.803 0.026 0.000 0.901 243 Q CB -0.203 28.550 28.738 0.025 0.000 0.981 243 Q HN 0.661 nan 8.270 nan 0.000 0.483 244 S N 0.054 115.677 115.700 -0.128 0.000 2.453 244 S HA -0.022 4.445 4.470 -0.004 0.000 0.231 244 S C 1.780 176.317 174.600 -0.105 0.000 1.005 244 S CA 0.504 58.656 58.200 -0.080 0.000 0.949 244 S CB -0.089 63.080 63.200 -0.052 0.000 0.774 244 S HN 0.277 nan 8.310 nan 0.000 0.510 245 L N -1.585 119.519 121.223 -0.198 0.000 2.221 245 L HA 0.256 4.594 4.340 -0.004 0.000 0.202 245 L C 1.687 178.225 176.870 -0.553 0.000 1.074 245 L CA 0.815 55.397 54.840 -0.430 0.000 0.795 245 L CB -0.182 41.478 42.059 -0.664 0.000 0.960 245 L HN 0.285 nan 8.230 nan 0.000 0.458 246 Y N -0.483 119.836 120.300 0.031 0.000 2.426 246 Y HA 0.482 5.029 4.550 -0.005 0.000 0.249 246 Y C 1.176 177.095 175.900 0.032 0.000 1.103 246 Y CA 0.021 58.146 58.100 0.042 0.000 1.256 246 Y CB 0.411 38.905 38.460 0.057 0.000 1.208 246 Y HN 0.131 nan 8.280 nan 0.000 0.519 247 G N 1.385 110.263 108.800 0.130 0.000 2.756 247 G HA2 -0.144 3.814 3.960 -0.004 0.000 0.678 247 G HA3 -0.144 3.814 3.960 -0.004 0.000 0.678 247 G C -2.980 171.979 174.900 0.099 0.000 1.349 247 G CA -0.944 44.211 45.100 0.090 0.000 0.847 247 G HN -0.015 nan 8.290 nan 0.000 0.548 248 P HA 0.449 nan 4.420 nan 0.000 0.279 248 P C -2.621 174.711 177.300 0.053 0.000 1.276 248 P CA -1.353 61.783 63.100 0.060 0.000 0.801 248 P CB 0.366 32.092 31.700 0.042 0.000 1.127 249 P HA 0.098 nan 4.420 nan 0.000 0.269 249 P C -1.366 175.949 177.300 0.025 0.000 1.215 249 P CA -0.916 62.203 63.100 0.031 0.000 0.780 249 P CB -0.713 31.003 31.700 0.026 0.000 0.898 250 P HA -0.130 nan 4.420 nan 0.000 0.219 250 P C -0.199 177.110 177.300 0.015 0.000 1.146 250 P CA 1.746 64.856 63.100 0.017 0.000 0.808 250 P CB 0.099 31.806 31.700 0.012 0.000 0.779 251 D N -2.491 117.917 120.400 0.013 0.000 2.665 251 D HA 0.419 5.057 4.640 -0.004 0.000 0.287 251 D C -1.243 175.063 176.300 0.011 0.000 1.266 251 D CA -0.820 53.187 54.000 0.011 0.000 0.830 251 D CB 0.816 41.622 40.800 0.009 0.000 1.356 251 D HN -0.248 nan 8.370 nan 0.000 0.437 252 S N -0.473 115.232 115.700 0.009 0.000 2.564 252 S HA 0.759 5.226 4.470 -0.004 0.000 0.274 252 S C -2.231 172.373 174.600 0.006 0.000 1.124 252 S CA -0.829 57.376 58.200 0.008 0.000 0.869 252 S CB 0.978 64.182 63.200 0.007 0.000 1.105 252 S HN 0.608 nan 8.310 nan 0.000 0.472 253 P HA 0.000 nan 4.420 nan 0.000 0.216 253 P CA 0.000 63.102 63.100 0.004 0.000 0.800 253 P CB 0.000 31.702 31.700 0.003 0.000 0.726