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 1sln_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 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 0.000 175.828 175.800 0.046 0.000 0.967 83 F CA 0.000 58.031 58.000 0.052 0.000 1.383 83 F CB 0.000 39.034 39.000 0.057 0.000 1.145 84 R N -0.353 120.247 120.500 0.168 0.000 2.673 84 R HA 0.361 nan 4.340 nan 0.000 0.281 84 R C -1.445 174.990 176.300 0.225 0.000 0.991 84 R CA -1.121 55.030 56.100 0.085 0.000 0.896 84 R CB 4.504 34.873 30.300 0.115 0.000 1.201 84 R HN 0.005 8.452 8.270 0.295 0.000 0.457 85 T N -1.171 113.472 114.554 0.149 0.000 2.922 85 T HA 0.593 nan 4.350 nan 0.000 0.281 85 T C -0.550 174.092 174.700 -0.097 0.000 1.005 85 T CA -1.964 60.183 62.100 0.078 0.000 0.982 85 T CB 1.434 70.395 68.868 0.156 0.000 1.158 85 T HN -0.207 8.082 8.240 0.082 0.000 0.566 86 F N 0.624 120.548 119.950 -0.044 0.000 2.410 86 F HA 0.258 nan 4.527 nan 0.000 0.334 86 F C -0.328 175.363 175.800 -0.181 0.000 1.134 86 F CA -1.751 56.105 58.000 -0.238 0.000 1.227 86 F CB -0.363 38.497 39.000 -0.234 0.000 1.194 86 F HN -0.298 8.125 8.300 0.206 0.000 0.571 87 P HA -0.139 nan 4.420 nan 0.000 0.265 87 P C -0.087 177.200 177.300 -0.021 0.000 1.193 87 P CA 0.933 64.008 63.100 -0.041 0.000 0.765 87 P CB -0.177 31.479 31.700 -0.075 0.000 0.823 88 G N 2.634 111.421 108.800 -0.023 0.000 2.241 88 G HA2 -0.375 nan 3.960 nan 0.000 0.244 88 G HA3 -0.375 nan 3.960 nan 0.000 0.244 88 G C -0.150 174.737 174.900 -0.021 0.000 0.998 88 G CA -0.340 44.742 45.100 -0.029 0.000 0.621 88 G HN 0.208 8.485 8.290 -0.022 0.000 0.519 89 I N -0.761 119.811 120.570 0.003 0.000 6.835 89 I HA -0.308 nan 4.170 nan 0.000 0.126 89 I C -2.109 173.993 176.117 -0.025 0.000 1.824 89 I CA -0.106 61.200 61.300 0.010 0.000 2.065 89 I CB -1.193 36.806 38.000 -0.001 0.000 3.539 89 I HN -0.130 7.894 8.210 0.019 0.198 0.178 90 P HA 0.124 nan 4.420 nan 0.000 0.276 90 P C -1.696 175.526 177.300 -0.131 0.000 1.230 90 P CA -0.117 62.910 63.100 -0.122 0.000 0.776 90 P CB 0.454 32.029 31.700 -0.208 0.000 0.888 91 K N -1.669 118.646 120.400 -0.141 0.000 2.556 91 K HA 0.242 nan 4.320 nan 0.000 0.274 91 K C -1.246 175.356 176.600 0.002 0.000 0.966 91 K CA -1.517 54.730 56.287 -0.066 0.000 0.865 91 K CB 2.170 34.618 32.500 -0.086 0.000 1.444 91 K HN -0.310 7.863 8.250 -0.128 0.000 0.433 92 W N 0.337 121.805 121.300 0.281 0.000 2.223 92 W HA -0.127 nan 4.660 nan 0.000 0.334 92 W C 1.078 177.703 176.519 0.176 0.000 1.334 92 W CA 0.270 57.709 57.345 0.157 0.000 1.246 92 W CB 0.353 29.837 29.460 0.039 0.000 1.184 92 W HN 0.261 8.694 8.180 0.422 0.000 0.563 93 R N 1.954 122.665 120.500 0.352 0.000 2.480 93 R HA 0.032 nan 4.340 nan 0.000 0.277 93 R C -0.943 175.468 176.300 0.185 0.000 1.008 93 R CA 0.368 56.600 56.100 0.219 0.000 1.090 93 R CB -0.283 30.100 30.300 0.138 0.000 1.234 93 R HN 0.262 8.762 8.270 0.383 0.000 0.549 94 K N -3.534 116.986 120.400 0.199 0.000 2.536 94 K HA 0.144 nan 4.320 nan 0.000 0.269 94 K C -1.263 175.328 176.600 -0.014 0.000 0.965 94 K CA -0.895 55.441 56.287 0.082 0.000 0.860 94 K CB 2.672 35.202 32.500 0.051 0.000 1.423 94 K HN -0.383 7.940 8.250 0.294 0.103 0.438 95 T N -6.589 107.930 114.554 -0.059 0.000 3.037 95 T HA -0.020 nan 4.350 nan 0.000 0.251 95 T C -1.198 173.337 174.700 -0.274 0.000 1.079 95 T CA 0.878 62.878 62.100 -0.167 0.000 1.067 95 T CB 0.253 69.070 68.868 -0.085 0.000 0.948 95 T HN 0.259 8.490 8.240 -0.016 0.000 0.496 96 H N 2.640 121.546 119.070 -0.273 0.000 2.581 96 H HA 0.648 nan 4.556 nan 0.000 0.308 96 H C -1.668 173.463 175.328 -0.329 0.000 1.040 96 H CA -0.687 55.176 56.048 -0.308 0.000 1.231 96 H CB 1.070 30.723 29.762 -0.183 0.000 1.396 96 H HN -0.489 7.760 8.280 -0.053 0.000 0.467 97 L N 5.367 126.085 121.223 -0.841 0.000 2.334 97 L HA 0.501 nan 4.340 nan 0.000 0.272 97 L C -1.030 175.600 176.870 -0.401 0.000 1.020 97 L CA -1.501 52.967 54.840 -0.619 0.000 0.812 97 L CB 2.781 44.443 42.059 -0.662 0.000 1.264 97 L HN 0.429 8.015 8.230 -1.074 0.000 0.439 98 T N -2.426 112.011 114.554 -0.195 0.000 2.888 98 T HA 0.796 nan 4.350 nan 0.000 0.284 98 T C -1.200 173.541 174.700 0.069 0.000 1.017 98 T CA -2.466 59.613 62.100 -0.035 0.000 1.022 98 T CB 1.681 70.521 68.868 -0.047 0.000 1.013 98 T HN 0.327 8.741 8.240 -0.244 -0.321 0.465 99 Y N -1.689 118.569 120.300 -0.069 0.000 2.605 99 Y HA 0.989 nan 4.550 nan 0.000 0.343 99 Y C -2.907 172.942 175.900 -0.085 0.000 1.036 99 Y CA -2.983 55.078 58.100 -0.065 0.000 1.065 99 Y CB 3.189 41.606 38.460 -0.072 0.000 1.288 99 Y HN -0.024 8.205 8.280 -0.085 0.000 0.481 100 R N 0.327 120.797 120.500 -0.051 0.000 2.542 100 R HA 0.330 nan 4.340 nan 0.000 0.284 100 R C -2.119 174.161 176.300 -0.034 0.000 1.167 100 R CA -0.482 55.515 56.100 -0.171 0.000 1.000 100 R CB 3.954 34.176 30.300 -0.130 0.000 1.229 100 R HN 0.385 8.727 8.270 0.119 0.000 0.416 101 I N 8.107 128.645 120.570 -0.054 0.000 2.357 101 I HA -0.055 nan 4.170 nan 0.000 0.300 101 I C 0.273 176.310 176.117 -0.134 0.000 1.159 101 I CA 0.884 62.137 61.300 -0.077 0.000 1.339 101 I CB -1.586 36.328 38.000 -0.143 0.000 1.458 101 I HN 0.610 8.743 8.210 -0.128 0.000 0.577 102 V N 7.283 127.166 119.914 -0.052 0.000 2.282 102 V HA -0.373 nan 4.120 nan 0.000 0.249 102 V C -0.023 176.049 176.094 -0.035 0.000 1.057 102 V CA 2.681 64.973 62.300 -0.013 0.000 1.032 102 V CB -0.576 31.268 31.823 0.035 0.000 0.645 102 V HN 0.800 8.900 8.190 -0.009 0.085 0.447 103 N N -3.253 115.398 118.700 -0.081 0.000 2.853 103 N HA 0.034 nan 4.740 nan 0.000 0.258 103 N C -2.249 173.145 175.510 -0.193 0.000 1.444 103 N CA -1.126 51.891 53.050 -0.055 0.000 0.837 103 N CB 1.798 40.338 38.487 0.089 0.000 1.489 103 N HN -0.704 7.640 8.380 -0.060 0.000 0.529 104 Y N -5.922 114.429 120.300 0.084 0.000 2.598 104 Y HA 0.094 nan 4.550 nan 0.000 0.340 104 Y C -0.191 175.465 175.900 -0.407 0.000 1.038 104 Y CA -0.808 57.201 58.100 -0.152 0.000 1.100 104 Y CB 2.570 40.950 38.460 -0.133 0.000 1.281 104 Y HN 0.003 8.406 8.280 0.205 0.000 0.488 105 T N 0.980 115.081 114.554 -0.754 0.000 2.909 105 T HA 0.402 nan 4.350 nan 0.000 0.286 105 T C -0.427 174.133 174.700 -0.233 0.000 1.002 105 T CA -4.089 57.653 62.100 -0.597 0.000 1.074 105 T CB 0.050 68.392 68.868 -0.875 0.000 0.984 105 T HN 0.111 7.792 8.240 -0.931 0.000 0.495 106 P HA 0.072 nan 4.420 nan 0.000 0.227 106 P C -0.597 176.673 177.300 -0.049 0.000 1.161 106 P CA 1.385 64.452 63.100 -0.056 0.000 0.788 106 P CB 0.306 31.993 31.700 -0.022 0.000 0.822 107 D N -1.999 118.379 120.400 -0.037 0.000 2.158 107 D HA -0.207 nan 4.640 nan 0.000 0.197 107 D C -0.167 176.124 176.300 -0.014 0.000 0.995 107 D CA 2.275 56.273 54.000 -0.004 0.000 0.846 107 D CB 0.166 41.002 40.800 0.060 0.000 0.941 107 D HN -0.188 8.104 8.370 -0.045 0.051 0.456 108 L N -1.343 119.854 121.223 -0.043 0.000 2.341 108 L HA 0.405 nan 4.340 nan 0.000 0.267 108 L C -2.178 174.648 176.870 -0.074 0.000 1.009 108 L CA -2.755 52.060 54.840 -0.041 0.000 0.819 108 L CB 2.311 44.356 42.059 -0.024 0.000 1.323 108 L HN -0.795 7.366 8.230 -0.083 0.020 0.425 109 P HA 0.157 nan 4.420 nan 0.000 0.271 109 P C -0.034 177.178 177.300 -0.147 0.000 1.218 109 P CA -0.753 62.285 63.100 -0.102 0.000 0.780 109 P CB 1.162 32.817 31.700 -0.075 0.000 0.901 110 K N 2.011 122.250 120.400 -0.268 0.000 2.144 110 K HA -0.439 nan 4.320 nan 0.000 0.209 110 K C 1.979 178.459 176.600 -0.201 0.000 1.047 110 K CA 4.259 60.258 56.287 -0.479 0.000 0.927 110 K CB -0.352 31.726 32.500 -0.703 0.000 0.716 110 K HN 0.524 8.615 8.250 -0.265 0.000 0.454 111 D N -1.970 118.360 120.400 -0.116 0.000 2.178 111 D HA -0.160 nan 4.640 nan 0.000 0.202 111 D C 1.799 178.097 176.300 -0.002 0.000 0.974 111 D CA 3.114 57.093 54.000 -0.035 0.000 0.841 111 D CB -0.559 40.220 40.800 -0.035 0.000 0.953 111 D HN 0.159 8.431 8.370 -0.135 0.017 0.478 112 A N -0.303 122.508 122.820 -0.016 0.000 2.014 112 A HA -0.092 nan 4.320 nan 0.000 0.218 112 A C 2.371 179.973 177.584 0.030 0.000 1.163 112 A CA 2.842 54.880 52.037 0.003 0.000 0.652 112 A CB -0.357 18.640 19.000 -0.006 0.000 0.808 112 A HN -0.149 7.867 8.150 -0.042 0.109 0.449 113 V N -0.435 119.508 119.914 0.048 0.000 2.283 113 V HA -0.483 nan 4.120 nan 0.000 0.243 113 V C 1.783 177.969 176.094 0.153 0.000 1.039 113 V CA 4.468 66.835 62.300 0.111 0.000 1.016 113 V CB -0.905 31.065 31.823 0.245 0.000 0.650 113 V HN -0.263 7.828 8.190 0.018 0.110 0.449 114 D N -0.527 119.993 120.400 0.200 0.000 2.116 114 D HA -0.379 nan 4.640 nan 0.000 0.193 114 D C 2.667 179.042 176.300 0.125 0.000 0.998 114 D CA 3.769 57.890 54.000 0.201 0.000 0.836 114 D CB -0.732 40.182 40.800 0.191 0.000 0.951 114 D HN 0.226 8.708 8.370 0.187 0.000 0.449 115 S N 0.240 115.989 115.700 0.082 0.000 2.359 115 S HA -0.369 nan 4.470 nan 0.000 0.224 115 S C 1.784 176.415 174.600 0.052 0.000 1.035 115 S CA 3.280 61.509 58.200 0.049 0.000 1.018 115 S CB -0.129 63.081 63.200 0.017 0.000 0.876 115 S HN -0.270 8.084 8.310 0.073 0.000 0.448 116 A N 1.117 123.977 122.820 0.067 0.000 1.948 116 A HA -0.249 nan 4.320 nan 0.000 0.220 116 A C 2.314 179.975 177.584 0.130 0.000 1.177 116 A CA 3.150 55.259 52.037 0.121 0.000 0.636 116 A CB -0.685 18.368 19.000 0.088 0.000 0.815 116 A HN -0.488 7.698 8.150 0.060 0.000 0.449 117 V N -2.038 117.905 119.914 0.048 0.000 2.649 117 V HA -0.367 nan 4.120 nan 0.000 0.248 117 V C 2.234 178.266 176.094 -0.102 0.000 1.054 117 V CA 3.962 66.246 62.300 -0.027 0.000 1.073 117 V CB -0.913 30.889 31.823 -0.034 0.000 0.699 117 V HN -0.212 8.004 8.190 0.058 0.009 0.463 118 E N 0.449 120.629 120.200 -0.033 0.000 2.072 118 E HA -0.364 nan 4.350 nan 0.000 0.191 118 E C 2.313 178.897 176.600 -0.027 0.000 0.985 118 E CA 3.839 60.203 56.400 -0.059 0.000 0.801 118 E CB -0.277 29.447 29.700 0.039 0.000 0.750 118 E HN 0.042 8.343 8.360 0.032 0.079 0.452 119 K N -0.833 119.598 120.400 0.051 0.000 2.026 119 K HA -0.343 nan 4.320 nan 0.000 0.208 119 K C 2.157 178.901 176.600 0.240 0.000 1.048 119 K CA 3.196 59.556 56.287 0.121 0.000 0.929 119 K CB -0.173 32.362 32.500 0.058 0.000 0.713 119 K HN 0.256 8.540 8.250 0.056 0.000 0.439 120 A N -0.710 122.254 122.820 0.240 0.000 1.869 120 A HA -0.275 nan 4.320 nan 0.000 0.218 120 A C 2.442 180.030 177.584 0.007 0.000 1.203 120 A CA 2.955 55.048 52.037 0.093 0.000 0.638 120 A CB -0.761 18.249 19.000 0.018 0.000 0.831 120 A HN -0.421 7.769 8.150 0.247 0.109 0.450 121 L N -3.122 118.003 121.223 -0.163 0.000 2.056 121 L HA -0.435 nan 4.340 nan 0.000 0.207 121 L C 2.096 178.890 176.870 -0.126 0.000 1.078 121 L CA 2.566 57.176 54.840 -0.384 0.000 0.749 121 L CB -0.423 41.021 42.059 -1.024 0.000 0.901 121 L HN -0.117 7.983 8.230 -0.217 0.000 0.433 122 K N 0.251 120.623 120.400 -0.047 0.000 2.113 122 K HA -0.424 nan 4.320 nan 0.000 0.208 122 K C 2.148 178.778 176.600 0.050 0.000 1.047 122 K CA 3.640 59.958 56.287 0.051 0.000 0.928 122 K CB -0.250 32.278 32.500 0.047 0.000 0.716 122 K HN -0.089 8.048 8.250 -0.073 0.069 0.446 123 V N -2.137 117.764 119.914 -0.022 0.000 2.324 123 V HA -0.331 nan 4.120 nan 0.000 0.250 123 V C 1.446 177.376 176.094 -0.274 0.000 1.060 123 V CA 4.035 66.219 62.300 -0.192 0.000 1.042 123 V CB -0.612 30.997 31.823 -0.356 0.000 0.650 123 V HN -0.279 7.903 8.190 0.009 0.014 0.450 124 W N -3.886 117.468 121.300 0.090 0.000 2.576 124 W HA -0.067 nan 4.660 nan 0.000 0.275 124 W C 2.588 179.204 176.519 0.162 0.000 1.241 124 W CA 1.148 58.566 57.345 0.122 0.000 1.328 124 W CB 0.547 30.094 29.460 0.146 0.000 1.092 124 W HN -0.599 7.476 8.180 0.018 0.115 0.586 125 E N 1.088 121.546 120.200 0.429 0.000 2.085 125 E HA -0.373 nan 4.350 nan 0.000 0.194 125 E C 2.338 179.046 176.600 0.179 0.000 0.994 125 E CA 3.317 59.919 56.400 0.338 0.000 0.801 125 E CB -0.282 29.644 29.700 0.377 0.000 0.743 125 E HN -0.020 8.519 8.360 0.415 0.070 0.453 126 E N -1.503 118.776 120.200 0.132 0.000 2.265 126 E HA -0.220 nan 4.350 nan 0.000 0.196 126 E C 1.171 177.812 176.600 0.068 0.000 0.996 126 E CA 2.264 58.709 56.400 0.075 0.000 0.832 126 E CB 0.210 29.930 29.700 0.034 0.000 0.756 126 E HN -0.122 8.305 8.360 0.130 0.011 0.491 127 V N -8.770 111.203 119.914 0.099 0.000 3.276 127 V HA 0.376 nan 4.120 nan 0.000 0.319 127 V C -0.789 175.381 176.094 0.127 0.000 1.427 127 V CA -0.868 61.489 62.300 0.095 0.000 1.102 127 V CB 0.079 31.948 31.823 0.077 0.000 1.020 127 V HN -0.511 7.616 8.190 0.141 0.147 0.456 128 T N -2.034 112.601 114.554 0.136 0.000 2.787 128 T HA 0.478 nan 4.350 nan 0.000 0.297 128 T C -2.799 171.945 174.700 0.073 0.000 1.221 128 T CA -2.140 60.038 62.100 0.130 0.000 1.006 128 T CB 1.202 70.180 68.868 0.182 0.000 1.328 128 T HN -0.463 7.858 8.240 0.134 0.000 0.509 129 P HA 0.289 nan 4.420 nan 0.000 0.253 129 P C -1.494 175.764 177.300 -0.070 0.000 1.459 129 P CA -0.084 63.023 63.100 0.011 0.000 0.908 129 P CB -0.512 31.208 31.700 0.034 0.000 1.470 130 L N -0.090 121.053 121.223 -0.133 0.000 2.350 130 L HA 0.276 nan 4.340 nan 0.000 0.275 130 L C -0.193 176.404 176.870 -0.454 0.000 1.099 130 L CA -0.239 54.378 54.840 -0.373 0.000 0.808 130 L CB 0.757 42.526 42.059 -0.484 0.000 1.149 130 L HN -0.799 7.289 8.230 -0.055 0.109 0.442 131 T N -1.281 112.883 114.554 -0.650 0.000 2.906 131 T HA 0.440 nan 4.350 nan 0.000 0.295 131 T C -2.270 171.850 174.700 -0.966 0.000 1.061 131 T CA -1.846 59.961 62.100 -0.489 0.000 1.000 131 T CB 3.103 71.959 68.868 -0.019 0.000 1.103 131 T HN 0.690 8.530 8.240 -0.667 0.000 0.486 132 F N -0.899 118.953 119.950 -0.164 0.000 2.576 132 F HA 0.763 nan 4.527 nan 0.000 0.313 132 F C -0.648 175.171 175.800 0.032 0.000 1.078 132 F CA -1.488 56.369 58.000 -0.239 0.000 0.921 132 F CB 3.858 42.798 39.000 -0.100 0.000 1.232 132 F HN 0.149 8.517 8.300 0.113 0.000 0.459 133 S N 0.977 116.809 115.700 0.219 0.000 2.536 133 S HA 0.305 nan 4.470 nan 0.000 0.287 133 S C -1.945 172.656 174.600 0.003 0.000 1.101 133 S CA -0.944 57.405 58.200 0.249 0.000 0.950 133 S CB 3.033 66.433 63.200 0.334 0.000 1.056 133 S HN 0.577 8.907 8.310 0.033 0.000 0.481 134 R N 3.130 123.488 120.500 -0.236 0.000 2.459 134 R HA 0.648 nan 4.340 nan 0.000 0.281 134 R C -0.894 175.087 176.300 -0.533 0.000 1.050 134 R CA -0.430 55.198 56.100 -0.787 0.000 1.055 134 R CB 1.054 30.862 30.300 -0.819 0.000 1.045 134 R HN 0.327 8.561 8.270 -0.060 0.000 0.495 135 L N 3.417 124.269 121.223 -0.617 0.000 2.370 135 L HA 0.258 nan 4.340 nan 0.000 0.266 135 L C -1.439 175.111 176.870 -0.533 0.000 1.002 135 L CA -0.780 53.821 54.840 -0.399 0.000 0.818 135 L CB 2.737 44.675 42.059 -0.201 0.000 1.325 135 L HN 0.134 7.911 8.230 -0.756 0.000 0.418 136 Y N -0.979 119.287 120.300 -0.055 0.000 2.498 136 Y HA -0.033 nan 4.550 nan 0.000 0.259 136 Y C 0.040 175.934 175.900 -0.010 0.000 1.086 136 Y CA 0.633 58.718 58.100 -0.025 0.000 1.287 136 Y CB 1.527 39.984 38.460 -0.005 0.000 1.146 136 Y HN 0.216 8.504 8.280 0.013 0.000 0.523 137 E N -1.449 118.809 120.200 0.097 0.000 2.336 137 E HA 0.170 nan 4.350 nan 0.000 0.267 137 E C -0.201 176.415 176.600 0.027 0.000 0.906 137 E CA -0.544 55.895 56.400 0.065 0.000 0.781 137 E CB 2.001 31.742 29.700 0.068 0.000 1.261 137 E HN -0.518 7.881 8.360 0.066 0.000 0.436 138 G N 0.865 109.680 108.800 0.026 0.000 2.645 138 G HA2 -0.448 nan 3.960 nan 0.000 0.239 138 G HA3 -0.448 nan 3.960 nan 0.000 0.239 138 G C -1.683 173.224 174.900 0.012 0.000 1.331 138 G CA -0.460 44.650 45.100 0.018 0.000 0.890 138 G HN 0.228 8.537 8.290 0.033 0.000 0.572 139 E N 0.946 121.154 120.200 0.013 0.000 2.200 139 E HA 0.201 nan 4.350 nan 0.000 0.283 139 E C -1.198 175.407 176.600 0.009 0.000 1.015 139 E CA -1.132 55.279 56.400 0.017 0.000 0.819 139 E CB 0.763 30.478 29.700 0.026 0.000 1.081 139 E HN 0.079 8.447 8.360 0.014 0.000 0.397 140 A N 6.593 129.417 122.820 0.005 0.000 2.269 140 A HA 0.269 nan 4.320 nan 0.000 0.327 140 A C -0.641 176.953 177.584 0.017 0.000 1.112 140 A CA -1.626 50.405 52.037 -0.010 0.000 0.865 140 A CB 1.744 20.723 19.000 -0.034 0.000 1.227 140 A HN -0.120 8.039 8.150 0.015 0.000 0.498 141 D N -0.913 119.473 120.400 -0.023 0.000 2.097 141 D HA -0.166 nan 4.640 nan 0.000 0.197 141 D C 0.778 177.139 176.300 0.101 0.000 0.984 141 D CA 3.464 57.449 54.000 -0.025 0.000 0.826 141 D CB 0.847 41.407 40.800 -0.400 0.000 0.973 141 D HN -0.033 8.214 8.370 -0.057 0.088 0.460 142 I N 1.147 121.762 120.570 0.075 0.000 2.337 142 I HA 0.048 nan 4.170 nan 0.000 0.285 142 I C -1.802 174.391 176.117 0.125 0.000 1.041 142 I CA -0.763 60.618 61.300 0.134 0.000 1.199 142 I CB 0.416 38.488 38.000 0.121 0.000 1.370 142 I HN -0.091 8.139 8.210 0.034 0.000 0.470 143 M N 6.809 126.481 119.600 0.120 0.000 2.144 143 M HA 0.423 nan 4.480 nan 0.000 0.356 143 M C -1.266 175.117 176.300 0.138 0.000 1.217 143 M CA -1.442 53.926 55.300 0.113 0.000 1.087 143 M CB -0.058 32.613 32.600 0.118 0.000 1.609 143 M HN 0.067 8.755 8.290 0.127 -0.321 0.467 144 I N 5.956 126.598 120.570 0.120 0.000 2.441 144 I HA 0.644 nan 4.170 nan 0.000 0.295 144 I C -1.583 174.581 176.117 0.079 0.000 0.994 144 I CA -0.934 60.438 61.300 0.120 0.000 1.144 144 I CB 1.750 39.820 38.000 0.117 0.000 1.314 144 I HN 0.977 9.243 8.210 0.094 0.000 0.445 145 S N 2.996 118.742 115.700 0.076 0.000 2.565 145 S HA 0.581 nan 4.470 nan 0.000 0.269 145 S C -1.647 172.898 174.600 -0.091 0.000 1.153 145 S CA -0.726 57.499 58.200 0.042 0.000 0.835 145 S CB 2.949 66.206 63.200 0.095 0.000 1.122 145 S HN 0.209 8.596 8.310 0.129 0.000 0.462 146 F N 0.676 120.665 119.950 0.066 0.000 2.436 146 F HA 0.678 nan 4.527 nan 0.000 0.340 146 F C -0.780 175.044 175.800 0.041 0.000 1.113 146 F CA -0.885 57.143 58.000 0.047 0.000 1.022 146 F CB 2.300 41.287 39.000 -0.021 0.000 1.128 146 F HN 0.371 9.301 8.300 0.381 -0.402 0.466 147 A N 3.320 126.242 122.820 0.169 0.000 2.599 147 A HA 0.545 nan 4.320 nan 0.000 0.290 147 A C -2.623 175.060 177.584 0.166 0.000 1.101 147 A CA -1.145 50.979 52.037 0.145 0.000 0.674 147 A CB 3.820 22.871 19.000 0.085 0.000 1.277 147 A HN 1.022 9.130 8.150 0.105 0.105 0.419 148 V N -5.772 114.275 119.914 0.222 0.000 2.962 148 V HA 0.630 nan 4.120 nan 0.000 0.313 148 V C -0.787 175.498 176.094 0.317 0.000 1.099 148 V CA -2.463 59.984 62.300 0.244 0.000 0.971 148 V CB 2.617 34.531 31.823 0.151 0.000 1.028 148 V HN 0.096 8.414 8.190 0.213 0.000 0.430 149 R N -0.311 120.395 120.500 0.343 0.000 3.630 149 R HA -0.412 nan 4.340 nan 0.000 0.547 149 R C -0.080 176.414 176.300 0.324 0.000 0.241 149 R CA 1.159 57.433 56.100 0.290 0.000 1.698 149 R CB -1.473 28.935 30.300 0.180 0.000 0.916 149 R HN 0.571 9.053 8.270 0.354 0.000 0.601 150 E N 1.650 121.962 120.200 0.186 0.000 2.417 150 E HA -0.123 nan 4.350 nan 0.000 0.261 150 E C 0.229 176.912 176.600 0.138 0.000 1.000 150 E CA 1.423 57.879 56.400 0.094 0.000 0.919 150 E CB -0.597 29.119 29.700 0.027 0.000 0.955 150 E HN 0.206 8.651 8.360 0.142 0.000 0.455 151 H N 0.861 119.928 119.070 -0.005 0.000 2.865 151 H HA 0.250 nan 4.556 nan 0.000 0.247 151 H C 0.429 175.700 175.328 -0.094 0.000 1.181 151 H CA -0.807 55.226 56.048 -0.026 0.000 0.975 151 H CB 0.207 29.973 29.762 0.007 0.000 1.899 151 H HN 0.578 8.633 8.280 -0.376 0.000 0.651 152 G N 1.543 110.161 108.800 -0.303 0.000 2.270 152 G HA2 -0.391 nan 3.960 nan 0.000 0.224 152 G HA3 -0.391 nan 3.960 nan 0.000 0.224 152 G C -1.484 173.180 174.900 -0.393 0.000 1.079 152 G CA 0.196 45.124 45.100 -0.287 0.000 0.807 152 G HN 0.319 8.426 8.290 -0.306 0.000 0.492 153 D N -2.695 117.387 120.400 -0.530 0.000 2.710 153 D HA 0.023 nan 4.640 nan 0.000 0.276 153 D C -0.756 175.222 176.300 -0.537 0.000 1.267 153 D CA -1.096 52.597 54.000 -0.511 0.000 0.772 153 D CB 0.800 41.494 40.800 -0.176 0.000 1.299 153 D HN -0.597 7.447 8.370 -0.543 0.000 0.421 154 F N -3.515 116.282 119.950 -0.256 0.000 2.795 154 F HA 0.121 nan 4.527 nan 0.000 0.303 154 F C -0.076 175.321 175.800 -0.671 0.000 1.186 154 F CA 0.180 57.916 58.000 -0.440 0.000 1.415 154 F CB -0.098 38.591 39.000 -0.519 0.000 1.106 154 F HN 0.239 8.361 8.300 -0.296 0.000 0.558 155 Y N -1.135 119.141 120.300 -0.040 0.000 2.628 155 Y HA 0.286 nan 4.550 nan 0.000 0.354 155 Y C -2.325 173.565 175.900 -0.017 0.000 1.061 155 Y CA -3.126 54.937 58.100 -0.062 0.000 1.251 155 Y CB 0.341 38.654 38.460 -0.245 0.000 1.098 155 Y HN -0.493 7.870 8.280 -0.123 -0.157 0.626 156 P HA 0.051 nan 4.420 nan 0.000 0.269 156 P C -1.556 175.887 177.300 0.238 0.000 1.209 156 P CA -0.321 62.871 63.100 0.153 0.000 0.776 156 P CB 0.385 32.154 31.700 0.116 0.000 0.876 157 F N 1.651 121.825 119.950 0.372 0.000 2.418 157 F HA -0.096 nan 4.527 nan 0.000 0.341 157 F C 0.605 176.500 175.800 0.159 0.000 1.120 157 F CA -0.087 58.046 58.000 0.222 0.000 1.232 157 F CB 1.031 40.094 39.000 0.105 0.000 1.175 157 F HN 0.015 8.493 8.300 0.460 0.098 0.569 158 D N -1.221 119.396 120.400 0.362 0.000 2.460 158 D HA -0.009 nan 4.640 nan 0.000 0.229 158 D C 0.623 177.006 176.300 0.138 0.000 1.170 158 D CA -1.198 52.927 54.000 0.209 0.000 0.827 158 D CB -0.395 40.510 40.800 0.174 0.000 0.973 158 D HN 0.256 8.890 8.370 0.440 0.000 0.496 159 G N 1.093 109.972 108.800 0.132 0.000 2.698 159 G HA2 -0.336 nan 3.960 nan 0.000 0.233 159 G HA3 -0.336 nan 3.960 nan 0.000 0.233 159 G C -2.578 172.336 174.900 0.024 0.000 1.352 159 G CA -0.654 44.488 45.100 0.070 0.000 0.879 159 G HN -0.504 7.837 8.290 0.181 0.058 0.567 160 P HA -0.227 nan 4.420 nan 0.000 0.265 160 P C -0.741 176.536 177.300 -0.039 0.000 1.187 160 P CA 0.586 63.660 63.100 -0.043 0.000 0.766 160 P CB 0.074 31.751 31.700 -0.038 0.000 0.820 161 G N 3.900 112.654 108.800 -0.078 0.000 2.697 161 G HA2 -0.479 nan 3.960 nan 0.000 0.240 161 G HA3 -0.479 nan 3.960 nan 0.000 0.240 161 G C -1.193 173.691 174.900 -0.027 0.000 1.346 161 G CA -0.454 44.609 45.100 -0.061 0.000 0.887 161 G HN -0.316 8.153 8.290 -0.122 -0.253 0.569 162 N N -2.079 116.617 118.700 -0.007 0.000 1.188 162 N HA -0.437 nan 4.740 nan 0.000 0.128 162 N C -0.247 175.280 175.510 0.029 0.000 0.759 162 N CA 1.208 54.271 53.050 0.022 0.000 0.905 162 N CB -0.459 38.056 38.487 0.046 0.000 1.156 162 N HN -0.135 8.239 8.380 -0.010 0.000 0.553 163 V N 3.699 123.663 119.914 0.083 0.000 2.509 163 V HA -0.164 nan 4.120 nan 0.000 0.297 163 V C 0.586 176.724 176.094 0.073 0.000 1.014 163 V CA 1.615 63.992 62.300 0.128 0.000 1.127 163 V CB -0.256 31.720 31.823 0.256 0.000 0.925 163 V HN -0.082 8.414 8.190 0.103 -0.244 0.480 164 L N 5.587 126.831 121.223 0.034 0.000 2.357 164 L HA 0.140 nan 4.340 nan 0.000 0.211 164 L C -0.522 176.356 176.870 0.013 0.000 1.075 164 L CA 1.351 56.186 54.840 -0.008 0.000 0.830 164 L CB 0.971 43.020 42.059 -0.017 0.000 0.996 164 L HN 0.073 8.334 8.230 0.052 0.000 0.467 165 A N -5.967 116.888 122.820 0.059 0.000 2.544 165 A HA 0.334 nan 4.320 nan 0.000 0.291 165 A C -2.252 175.401 177.584 0.114 0.000 1.055 165 A CA -0.124 51.892 52.037 -0.035 0.000 0.651 165 A CB 2.042 20.867 19.000 -0.292 0.000 1.296 165 A HN -0.890 7.335 8.150 0.125 0.000 0.431 166 H N -5.457 113.666 119.070 0.088 0.000 3.046 166 H HA 0.616 nan 4.556 nan 0.000 0.363 166 H C -2.726 172.440 175.328 -0.269 0.000 1.203 166 H CA -1.128 54.866 56.048 -0.091 0.000 1.169 166 H CB 2.955 32.624 29.762 -0.155 0.000 1.851 166 H HN 0.878 9.036 8.280 -0.205 0.000 0.546 167 A N -0.473 122.260 122.820 -0.146 0.000 2.532 167 A HA 0.706 nan 4.320 nan 0.000 0.290 167 A C -2.225 175.101 177.584 -0.430 0.000 1.143 167 A CA -1.204 50.722 52.037 -0.185 0.000 0.728 167 A CB 3.509 22.509 19.000 -0.001 0.000 1.317 167 A HN 0.156 8.195 8.150 -0.186 0.000 0.414 168 Y N -1.861 118.370 120.300 -0.114 0.000 2.429 168 Y HA 0.113 nan 4.550 nan 0.000 0.342 168 Y C -0.067 175.687 175.900 -0.242 0.000 1.004 168 Y CA -1.450 56.535 58.100 -0.192 0.000 1.075 168 Y CB 2.944 41.301 38.460 -0.172 0.000 1.214 168 Y HN 0.134 8.519 8.280 0.174 0.000 0.455 169 A N 2.965 125.533 122.820 -0.420 0.000 2.504 169 A HA -0.063 nan 4.320 nan 0.000 0.242 169 A C -2.211 175.101 177.584 -0.454 0.000 1.100 169 A CA -1.088 50.558 52.037 -0.652 0.000 0.786 169 A CB -1.128 16.991 19.000 -1.468 0.000 1.050 169 A HN 0.288 8.099 8.150 -0.566 0.000 0.512 170 P HA -0.193 nan 4.420 nan 0.000 0.265 170 P C -1.231 175.566 177.300 -0.837 0.000 1.187 170 P CA 1.284 63.733 63.100 -1.086 0.000 0.766 170 P CB 0.206 31.191 31.700 -1.193 0.000 0.820 171 G N 0.101 108.319 108.800 -0.969 0.000 2.356 171 G HA2 -0.079 nan 3.960 nan 0.000 0.300 171 G HA3 -0.079 nan 3.960 nan 0.000 0.300 171 G C -3.247 171.533 174.900 -0.200 0.000 1.331 171 G CA -0.580 44.252 45.100 -0.446 0.000 0.905 171 G HN -0.283 7.043 8.290 -1.607 0.000 0.587 172 P HA 0.183 nan 4.420 nan 0.000 0.276 172 P C 0.429 177.725 177.300 -0.006 0.000 1.244 172 P CA -0.639 62.467 63.100 0.011 0.000 0.801 172 P CB 0.810 32.510 31.700 -0.000 0.000 1.006 173 G N 2.135 110.948 108.800 0.021 0.000 2.565 173 G HA2 -0.422 nan 3.960 nan 0.000 0.295 173 G HA3 -0.422 nan 3.960 nan 0.000 0.295 173 G C 0.317 175.200 174.900 -0.027 0.000 1.165 173 G CA 0.834 45.929 45.100 -0.007 0.000 0.977 173 G HN 0.216 8.535 8.290 0.049 0.000 0.546 174 I N 5.178 125.683 120.570 -0.108 0.000 2.614 174 I HA -0.135 nan 4.170 nan 0.000 0.258 174 I C -0.668 175.299 176.117 -0.250 0.000 1.189 174 I CA 0.280 61.452 61.300 -0.213 0.000 1.462 174 I CB 0.291 38.058 38.000 -0.389 0.000 1.092 174 I HN 0.117 8.259 8.210 -0.114 0.000 0.442 175 N N -0.826 117.780 118.700 -0.157 0.000 2.454 175 N HA -0.238 nan 4.740 nan 0.000 0.254 175 N C -0.008 175.534 175.510 0.053 0.000 1.228 175 N CA 2.808 55.813 53.050 -0.075 0.000 0.900 175 N CB -0.073 38.321 38.487 -0.155 0.000 1.089 175 N HN -0.687 7.579 8.380 -0.136 0.033 0.449 176 G N 2.384 111.256 108.800 0.121 0.000 2.253 176 G HA2 -0.426 nan 3.960 nan 0.000 0.251 176 G HA3 -0.426 nan 3.960 nan 0.000 0.251 176 G C -0.524 174.519 174.900 0.238 0.000 0.998 176 G CA 0.312 45.590 45.100 0.296 0.000 0.621 176 G HN 0.088 8.289 8.290 0.105 0.152 0.524 177 D N 2.970 123.471 120.400 0.168 0.000 2.339 177 D HA 0.343 nan 4.640 nan 0.000 0.245 177 D C -1.770 174.530 176.300 0.000 0.000 1.115 177 D CA 0.286 54.340 54.000 0.090 0.000 0.917 177 D CB 0.774 41.602 40.800 0.047 0.000 1.192 177 D HN -0.438 7.945 8.370 0.148 0.076 0.428 178 A N -1.124 121.644 122.820 -0.086 0.000 2.356 178 A HA 0.812 nan 4.320 nan 0.000 0.310 178 A C -2.192 175.243 177.584 -0.248 0.000 1.075 178 A CA -1.078 50.818 52.037 -0.234 0.000 0.746 178 A CB 2.834 21.716 19.000 -0.196 0.000 1.221 178 A HN 0.364 8.517 8.150 0.004 0.000 0.443 179 H N 1.996 120.909 119.070 -0.260 0.000 2.538 179 H HA 0.763 nan 4.556 nan 0.000 0.353 179 H C -1.426 173.589 175.328 -0.521 0.000 1.109 179 H CA -2.891 53.021 56.048 -0.226 0.000 1.192 179 H CB 3.789 33.547 29.762 -0.006 0.000 1.555 179 H HN 0.998 8.962 8.280 -0.349 0.106 0.518 180 F N 1.651 121.443 119.950 -0.263 0.000 2.467 180 F HA 0.221 nan 4.527 nan 0.000 0.336 180 F C -1.252 174.229 175.800 -0.531 0.000 1.123 180 F CA -1.661 56.041 58.000 -0.497 0.000 0.964 180 F CB 2.304 40.702 39.000 -1.003 0.000 1.136 180 F HN 0.843 9.081 8.300 -0.103 0.000 0.447 181 D N 4.676 124.617 120.400 -0.764 0.000 2.363 181 D HA -0.134 nan 4.640 nan 0.000 0.263 181 D C 0.538 176.885 176.300 0.079 0.000 1.258 181 D CA 0.711 54.184 54.000 -0.878 0.000 0.907 181 D CB 0.421 40.653 40.800 -0.948 0.000 1.107 181 D HN 0.044 8.039 8.370 -0.625 0.000 0.495 182 D N 7.314 127.809 120.400 0.158 0.000 2.363 182 D HA -0.048 nan 4.640 nan 0.000 0.226 182 D C 0.409 176.798 176.300 0.149 0.000 1.020 182 D CA 0.687 54.887 54.000 0.332 0.000 0.892 182 D CB 0.129 41.088 40.800 0.265 0.000 0.900 182 D HN 0.674 8.939 8.370 0.041 0.129 0.531 183 D N -1.324 119.100 120.400 0.039 0.000 2.363 183 D HA 0.059 nan 4.640 nan 0.000 0.226 183 D C -0.022 176.215 176.300 -0.106 0.000 1.020 183 D CA 1.103 55.093 54.000 -0.016 0.000 0.892 183 D CB 0.507 41.304 40.800 -0.005 0.000 0.900 183 D HN -0.519 8.042 8.370 -0.003 -0.193 0.531 184 E N -2.579 117.500 120.200 -0.202 0.000 2.254 184 E HA 0.291 nan 4.350 nan 0.000 0.261 184 E C -0.891 175.384 176.600 -0.540 0.000 1.051 184 E CA -2.025 54.088 56.400 -0.479 0.000 0.902 184 E CB 0.990 30.140 29.700 -0.917 0.000 1.168 184 E HN -0.760 7.481 8.360 -0.095 0.062 0.423 185 Q N 1.720 121.188 119.800 -0.553 0.000 2.465 185 Q HA 0.174 nan 4.340 nan 0.000 0.237 185 Q C -1.004 174.726 176.000 -0.450 0.000 1.051 185 Q CA -1.577 54.010 55.803 -0.361 0.000 0.874 185 Q CB 0.146 28.760 28.738 -0.207 0.000 1.207 185 Q HN 0.468 8.414 8.270 -0.540 0.000 0.508 186 W N 6.801 128.069 121.300 -0.053 0.000 2.485 186 W HA 0.062 nan 4.660 nan 0.000 0.315 186 W C -0.092 176.399 176.519 -0.047 0.000 1.304 186 W CA -0.408 56.907 57.345 -0.050 0.000 1.345 186 W CB -0.393 29.037 29.460 -0.050 0.000 1.368 186 W HN 0.310 8.795 8.180 -0.097 -0.362 0.497 187 T N -0.645 113.994 114.554 0.141 0.000 2.949 187 T HA 0.469 nan 4.350 nan 0.000 0.287 187 T C -0.421 174.352 174.700 0.122 0.000 1.034 187 T CA -2.413 59.740 62.100 0.088 0.000 1.018 187 T CB 3.621 72.511 68.868 0.036 0.000 1.135 187 T HN 0.178 8.386 8.240 0.126 0.107 0.532 188 K N -1.176 119.270 120.400 0.078 0.000 2.387 188 K HA 0.125 nan 4.320 nan 0.000 0.198 188 K C -1.199 175.438 176.600 0.062 0.000 1.022 188 K CA 0.693 57.024 56.287 0.074 0.000 1.128 188 K CB 0.357 32.880 32.500 0.038 0.000 0.853 188 K HN 0.476 8.757 8.250 0.053 0.000 0.523 189 D N -2.502 117.935 120.400 0.061 0.000 2.898 189 D HA 0.088 nan 4.640 nan 0.000 0.266 189 D C 0.302 176.642 176.300 0.066 0.000 1.173 189 D CA -1.315 52.715 54.000 0.049 0.000 1.078 189 D CB 1.959 42.774 40.800 0.025 0.000 1.326 189 D HN -0.618 7.709 8.370 0.063 0.081 0.622 190 T N -1.391 113.190 114.554 0.046 0.000 3.206 190 T HA 0.256 nan 4.350 nan 0.000 0.253 190 T C 1.145 175.867 174.700 0.036 0.000 1.042 190 T CA 0.621 62.751 62.100 0.050 0.000 0.931 190 T CB -0.823 68.055 68.868 0.017 0.000 1.029 190 T HN 0.233 8.492 8.240 0.031 0.000 0.564 191 T N -2.272 112.296 114.554 0.023 0.000 3.014 191 T HA 0.072 nan 4.350 nan 0.000 0.263 191 T C 0.185 174.879 174.700 -0.010 0.000 1.078 191 T CA 1.163 63.266 62.100 0.006 0.000 1.135 191 T CB 0.480 69.347 68.868 -0.001 0.000 0.895 191 T HN -0.183 8.298 8.240 0.025 -0.227 0.480 192 G N 2.374 111.163 108.800 -0.018 0.000 3.377 192 G HA2 0.270 nan 3.960 nan 0.000 0.182 192 G HA3 0.270 nan 3.960 nan 0.000 0.182 192 G C -2.068 172.770 174.900 -0.102 0.000 1.166 192 G CA 0.003 45.054 45.100 -0.082 0.000 0.771 192 G HN -0.912 7.352 8.290 0.005 0.028 0.701 193 T N 3.607 118.004 114.554 -0.262 0.000 2.801 193 T HA 0.297 nan 4.350 nan 0.000 0.306 193 T C -0.693 173.961 174.700 -0.077 0.000 1.020 193 T CA -0.405 61.446 62.100 -0.415 0.000 0.948 193 T CB -0.520 67.742 68.868 -1.011 0.000 0.962 193 T HN 0.125 8.176 8.240 -0.314 0.000 0.465 194 N N 7.442 126.219 118.700 0.128 0.000 2.438 194 N HA -0.026 nan 4.740 nan 0.000 0.267 194 N C 0.429 176.163 175.510 0.373 0.000 1.222 194 N CA 0.847 54.055 53.050 0.263 0.000 0.930 194 N CB 1.030 39.680 38.487 0.272 0.000 1.083 194 N HN -0.035 8.467 8.380 0.205 0.000 0.476 195 L N 7.679 129.146 121.223 0.408 0.000 2.141 195 L HA -0.243 nan 4.340 nan 0.000 0.209 195 L C 0.412 177.326 176.870 0.074 0.000 1.094 195 L CA 2.833 57.781 54.840 0.180 0.000 0.763 195 L CB -0.174 41.869 42.059 -0.027 0.000 0.908 195 L HN -0.296 8.160 8.230 0.378 0.000 0.437 196 F N -0.134 119.825 119.950 0.015 0.000 2.046 196 F HA -0.409 nan 4.527 nan 0.000 0.297 196 F C 1.112 176.902 175.800 -0.016 0.000 1.123 196 F CA 3.206 61.192 58.000 -0.024 0.000 1.199 196 F CB -0.313 38.663 39.000 -0.040 0.000 0.972 196 F HN -0.350 8.179 8.300 0.304 -0.047 0.474 197 L N -2.192 118.819 121.223 -0.353 0.000 2.012 197 L HA -0.496 nan 4.340 nan 0.000 0.210 197 L C 2.173 178.974 176.870 -0.115 0.000 1.073 197 L CA 3.497 58.055 54.840 -0.470 0.000 0.748 197 L CB -0.418 41.540 42.059 -0.169 0.000 0.891 197 L HN -0.161 8.424 8.230 0.042 -0.330 0.431 198 V N -1.583 118.397 119.914 0.111 0.000 2.343 198 V HA -0.490 nan 4.120 nan 0.000 0.247 198 V C 1.759 178.035 176.094 0.302 0.000 1.051 198 V CA 4.259 66.708 62.300 0.248 0.000 1.036 198 V CB -1.322 30.733 31.823 0.387 0.000 0.654 198 V HN -0.563 7.719 8.190 0.153 0.000 0.451 199 A N -1.312 121.642 122.820 0.223 0.000 1.902 199 A HA -0.356 nan 4.320 nan 0.000 0.217 199 A C 1.732 179.411 177.584 0.158 0.000 1.181 199 A CA 3.397 55.596 52.037 0.269 0.000 0.623 199 A CB -0.905 18.115 19.000 0.034 0.000 0.818 199 A HN 0.202 8.401 8.150 0.082 0.000 0.443 200 A N -1.882 120.925 122.820 -0.021 0.000 1.877 200 A HA -0.345 nan 4.320 nan 0.000 0.216 200 A C 1.851 179.613 177.584 0.297 0.000 1.186 200 A CA 3.022 55.077 52.037 0.031 0.000 0.620 200 A CB -0.876 17.904 19.000 -0.366 0.000 0.822 200 A HN 0.122 8.075 8.150 -0.196 0.079 0.443 201 H N -0.319 118.830 119.070 0.132 0.000 2.293 201 H HA -0.328 nan 4.556 nan 0.000 0.300 201 H C 2.459 177.833 175.328 0.077 0.000 1.082 201 H CA 3.952 60.089 56.048 0.149 0.000 1.308 201 H CB 0.369 30.217 29.762 0.144 0.000 1.375 201 H HN -0.168 8.249 8.280 0.229 0.000 0.495 202 E N -1.694 118.685 120.200 0.299 0.000 2.160 202 E HA -0.324 nan 4.350 nan 0.000 0.195 202 E C 2.717 179.382 176.600 0.108 0.000 0.991 202 E CA 2.528 59.068 56.400 0.233 0.000 0.810 202 E CB -0.611 29.131 29.700 0.071 0.000 0.742 202 E HN -0.054 8.522 8.360 0.359 0.000 0.466 203 I N -1.619 119.015 120.570 0.106 0.000 2.394 203 I HA -0.274 nan 4.170 nan 0.000 0.251 203 I C 2.214 178.203 176.117 -0.212 0.000 1.136 203 I CA 2.505 63.818 61.300 0.022 0.000 1.425 203 I CB -1.641 36.422 38.000 0.104 0.000 1.079 203 I HN 0.247 8.553 8.210 0.182 0.013 0.425 204 G N -0.910 107.739 108.800 -0.252 0.000 2.442 204 G HA2 -0.408 nan 3.960 nan 0.000 0.219 204 G HA3 -0.408 nan 3.960 nan 0.000 0.219 204 G C 1.468 176.144 174.900 -0.373 0.000 1.141 204 G CA 2.411 47.123 45.100 -0.646 0.000 0.763 204 G HN 0.585 8.785 8.290 0.034 0.110 0.554 205 H N 1.655 120.674 119.070 -0.086 0.000 2.363 205 H HA -0.077 nan 4.556 nan 0.000 0.301 205 H C 2.979 178.382 175.328 0.126 0.000 1.074 205 H CA 2.479 58.598 56.048 0.119 0.000 1.354 205 H CB -0.593 29.245 29.762 0.126 0.000 1.397 205 H HN -0.085 7.930 8.280 -0.243 0.120 0.516 206 S N 0.859 116.661 115.700 0.171 0.000 2.442 206 S HA -0.261 nan 4.470 nan 0.000 0.236 206 S C 1.669 176.455 174.600 0.310 0.000 1.007 206 S CA 3.797 62.119 58.200 0.203 0.000 0.965 206 S CB 0.020 63.347 63.200 0.211 0.000 0.773 206 S HN -0.362 7.931 8.310 0.120 0.090 0.504 207 L N -4.485 116.844 121.223 0.175 0.000 2.567 207 L HA -0.033 nan 4.340 nan 0.000 0.225 207 L C 0.070 177.113 176.870 0.288 0.000 1.119 207 L CA 0.289 55.295 54.840 0.277 0.000 0.871 207 L CB 0.370 42.418 42.059 -0.019 0.000 1.036 207 L HN -0.494 7.599 8.230 0.007 0.142 0.459 208 G N -3.518 105.411 108.800 0.215 0.000 2.205 208 G HA2 -0.319 nan 3.960 nan 0.000 0.180 208 G HA3 -0.319 nan 3.960 nan 0.000 0.180 208 G C -1.272 173.812 174.900 0.306 0.000 1.004 208 G CA -0.415 44.858 45.100 0.289 0.000 0.670 208 G HN -0.497 7.760 8.290 0.231 0.172 0.496 209 L N -0.111 121.197 121.223 0.142 0.000 2.312 209 L HA 0.621 nan 4.340 nan 0.000 0.281 209 L C -1.487 175.324 176.870 -0.099 0.000 1.070 209 L CA -0.227 54.608 54.840 -0.008 0.000 0.805 209 L CB 0.962 42.944 42.059 -0.129 0.000 1.174 209 L HN -0.128 8.155 8.230 0.089 0.000 0.434 210 F N 4.393 124.075 119.950 -0.448 0.000 2.616 210 F HA 0.192 nan 4.527 nan 0.000 0.278 210 F C -1.519 174.147 175.800 -0.223 0.000 1.125 210 F CA -2.794 54.815 58.000 -0.652 0.000 1.056 210 F CB 2.604 41.114 39.000 -0.818 0.000 1.992 210 F HN 0.307 8.511 8.300 -0.010 0.090 0.571 211 H N -0.236 118.285 119.070 -0.914 0.000 2.502 211 H HA 0.164 nan 4.556 nan 0.000 0.327 211 H C -1.193 174.019 175.328 -0.194 0.000 1.099 211 H CA -1.110 54.628 56.048 -0.517 0.000 1.323 211 H CB 1.696 31.044 29.762 -0.689 0.000 1.450 211 H HN -0.142 6.759 8.280 -2.298 0.000 0.502 212 S N 3.419 119.208 115.700 0.148 0.000 2.616 212 S HA 0.099 nan 4.470 nan 0.000 0.277 212 S C -0.590 174.129 174.600 0.200 0.000 1.234 212 S CA -1.682 56.625 58.200 0.179 0.000 1.028 212 S CB 1.259 64.598 63.200 0.232 0.000 0.988 212 S HN -0.005 8.299 8.310 0.209 0.132 0.522 213 A N 2.815 125.731 122.820 0.160 0.000 2.195 213 A HA 0.182 nan 4.320 nan 0.000 0.210 213 A C -0.257 177.423 177.584 0.159 0.000 1.165 213 A CA 0.167 52.305 52.037 0.168 0.000 0.806 213 A CB 0.275 19.326 19.000 0.086 0.000 0.847 213 A HN 0.247 8.471 8.150 0.124 0.000 0.482 214 N N 0.216 118.986 118.700 0.117 0.000 2.470 214 N HA -0.023 nan 4.740 nan 0.000 0.268 214 N C 1.628 177.049 175.510 -0.149 0.000 1.136 214 N CA 0.279 53.333 53.050 0.006 0.000 0.961 214 N CB 1.273 39.779 38.487 0.033 0.000 1.067 214 N HN -0.569 7.848 8.380 0.146 0.050 0.468 215 T N 0.839 115.146 114.554 -0.411 0.000 2.995 215 T HA -0.152 nan 4.350 nan 0.000 0.269 215 T C 0.590 174.986 174.700 -0.506 0.000 1.091 215 T CA 2.171 63.705 62.100 -0.944 0.000 1.128 215 T CB -0.522 67.874 68.868 -0.787 0.000 0.891 215 T HN 0.527 8.597 8.240 -0.284 0.000 0.492 216 E N -0.780 119.286 120.200 -0.224 0.000 2.489 216 E HA 0.001 nan 4.350 nan 0.000 0.193 216 E C -0.457 176.151 176.600 0.014 0.000 1.057 216 E CA -0.623 55.727 56.400 -0.083 0.000 0.866 216 E CB -0.227 29.434 29.700 -0.063 0.000 0.916 216 E HN -0.187 8.361 8.360 -0.195 -0.304 0.500 217 A N 0.113 122.958 122.820 0.040 0.000 2.331 217 A HA 0.106 nan 4.320 nan 0.000 0.283 217 A C 0.592 178.324 177.584 0.247 0.000 1.142 217 A CA -1.036 51.082 52.037 0.136 0.000 0.812 217 A CB 1.390 20.487 19.000 0.160 0.000 1.074 217 A HN -0.607 7.338 8.150 -0.026 0.189 0.497 218 L N 4.791 126.173 121.223 0.266 0.000 2.079 218 L HA -0.215 nan 4.340 nan 0.000 0.210 218 L C 1.303 178.438 176.870 0.443 0.000 1.081 218 L CA 3.053 58.112 54.840 0.365 0.000 0.752 218 L CB 0.356 42.619 42.059 0.340 0.000 0.896 218 L HN 0.258 8.917 8.230 0.194 -0.312 0.433 219 M N -4.591 115.204 119.600 0.325 0.000 2.659 219 M HA -0.063 nan 4.480 nan 0.000 0.243 219 M C 0.609 177.156 176.300 0.411 0.000 1.111 219 M CA -2.028 53.414 55.300 0.237 0.000 1.070 219 M CB -2.505 30.150 32.600 0.093 0.000 1.525 219 M HN -0.626 8.092 8.290 0.278 -0.261 0.517 220 Y N 4.500 124.938 120.300 0.230 0.000 2.683 220 Y HA -0.241 nan 4.550 nan 0.000 0.340 220 Y C -2.223 173.653 175.900 -0.041 0.000 1.245 220 Y CA 0.404 58.554 58.100 0.084 0.000 1.485 220 Y CB -0.232 38.267 38.460 0.064 0.000 1.328 220 Y HN -0.384 7.984 8.280 0.476 0.198 0.603 221 P HA -0.236 nan 4.420 nan 0.000 0.216 221 P C -1.663 175.238 177.300 -0.665 0.000 1.154 221 P CA 1.629 64.101 63.100 -1.047 0.000 0.865 221 P CB -0.008 31.159 31.700 -0.889 0.000 0.789 222 L N -5.033 115.833 121.223 -0.596 0.000 2.317 222 L HA 0.247 nan 4.340 nan 0.000 0.281 222 L C -0.882 176.035 176.870 0.078 0.000 1.024 222 L CA -1.254 53.472 54.840 -0.190 0.000 0.810 222 L CB 1.451 43.441 42.059 -0.114 0.000 1.240 222 L HN -0.836 6.748 8.230 -1.077 0.000 0.427 223 Y N 3.741 124.015 120.300 -0.044 0.000 2.336 223 Y HA -0.042 nan 4.550 nan 0.000 0.331 223 Y C -1.239 174.722 175.900 0.101 0.000 1.211 223 Y CA 0.186 58.288 58.100 0.003 0.000 1.346 223 Y CB 0.912 39.342 38.460 -0.051 0.000 1.271 223 Y HN 0.116 8.478 8.280 0.137 0.000 0.538 224 H N 4.888 123.608 119.070 -0.582 0.000 3.029 224 H HA 0.144 nan 4.556 nan 0.000 0.358 224 H C -2.090 172.873 175.328 -0.608 0.000 1.129 224 H CA -1.723 54.099 56.048 -0.376 0.000 1.230 224 H CB 1.680 31.362 29.762 -0.134 0.000 1.827 224 H HN -0.294 7.312 8.280 -1.122 0.000 0.530 225 S N 3.416 118.853 115.700 -0.438 0.000 2.643 225 S HA -0.157 nan 4.470 nan 0.000 0.329 225 S C -0.074 174.330 174.600 -0.326 0.000 1.193 225 S CA 0.391 58.393 58.200 -0.330 0.000 1.293 225 S CB -0.286 62.879 63.200 -0.059 0.000 1.205 225 S HN 0.252 8.487 8.310 -0.125 0.000 0.550 226 L N 6.050 126.997 121.223 -0.460 0.000 2.462 226 L HA 0.010 nan 4.340 nan 0.000 0.272 226 L C 1.943 178.769 176.870 -0.075 0.000 1.166 226 L CA 0.088 54.780 54.840 -0.247 0.000 0.880 226 L CB 0.259 42.198 42.059 -0.200 0.000 1.142 226 L HN -0.072 7.819 8.230 -0.565 0.000 0.473 227 T N 0.197 114.748 114.554 -0.005 0.000 2.833 227 T HA -0.234 nan 4.350 nan 0.000 0.269 227 T C 0.036 174.744 174.700 0.013 0.000 1.054 227 T CA 1.403 63.509 62.100 0.010 0.000 1.135 227 T CB 0.141 69.024 68.868 0.026 0.000 0.869 227 T HN 0.443 8.700 8.240 0.029 0.000 0.466 228 D N 0.620 121.035 120.400 0.025 0.000 2.787 228 D HA 0.196 nan 4.640 nan 0.000 0.246 228 D C -0.547 175.790 176.300 0.062 0.000 1.150 228 D CA -0.562 53.461 54.000 0.038 0.000 0.864 228 D CB 2.455 43.281 40.800 0.045 0.000 1.481 228 D HN -0.105 8.261 8.370 0.030 0.021 0.509 229 L N 1.106 122.363 121.223 0.057 0.000 2.529 229 L HA 0.185 nan 4.340 nan 0.000 0.223 229 L C 1.043 177.978 176.870 0.110 0.000 1.113 229 L CA 1.111 56.004 54.840 0.088 0.000 0.861 229 L CB 0.657 42.742 42.059 0.043 0.000 1.012 229 L HN 0.334 8.586 8.230 0.037 0.000 0.461 230 T N -5.790 108.805 114.554 0.069 0.000 3.129 230 T HA 0.084 nan 4.350 nan 0.000 0.251 230 T C 0.612 175.351 174.700 0.065 0.000 1.117 230 T CA 0.711 62.842 62.100 0.052 0.000 1.034 230 T CB -0.630 68.250 68.868 0.020 0.000 0.968 230 T HN 0.003 8.233 8.240 0.052 0.042 0.526 231 R N -1.208 119.351 120.500 0.098 0.000 2.437 231 R HA 0.178 nan 4.340 nan 0.000 0.257 231 R C -0.912 175.453 176.300 0.107 0.000 0.927 231 R CA -0.379 55.767 56.100 0.076 0.000 1.078 231 R CB 1.021 31.360 30.300 0.064 0.000 1.161 231 R HN -0.354 7.924 8.270 0.125 0.068 0.529 232 F N 1.338 121.310 119.950 0.036 0.000 2.518 232 F HA -0.137 nan 4.527 nan 0.000 0.359 232 F C -0.821 175.006 175.800 0.044 0.000 1.118 232 F CA 0.738 58.773 58.000 0.058 0.000 1.287 232 F CB 0.807 39.887 39.000 0.133 0.000 1.132 232 F HN -0.782 7.640 8.300 0.300 0.058 0.587 233 R N 4.053 123.900 120.500 -1.087 0.000 2.687 233 R HA 0.115 nan 4.340 nan 0.000 0.265 233 R C -2.269 173.474 176.300 -0.930 0.000 1.048 233 R CA -1.184 54.406 56.100 -0.849 0.000 0.884 233 R CB 1.913 32.000 30.300 -0.355 0.000 1.258 233 R HN -0.224 7.353 8.270 -1.155 0.000 0.469 234 L N 0.602 121.433 121.223 -0.653 0.000 2.461 234 L HA 0.132 nan 4.340 nan 0.000 0.272 234 L C 0.870 177.594 176.870 -0.244 0.000 1.197 234 L CA 0.376 54.968 54.840 -0.413 0.000 0.836 234 L CB 0.698 42.560 42.059 -0.330 0.000 1.105 234 L HN 0.122 8.027 8.230 -0.542 0.000 0.477 235 S N 2.409 118.029 115.700 -0.133 0.000 2.632 235 S HA 0.068 nan 4.470 nan 0.000 0.267 235 S C 0.073 174.649 174.600 -0.039 0.000 1.276 235 S CA -0.999 57.161 58.200 -0.066 0.000 0.998 235 S CB 1.731 64.925 63.200 -0.010 0.000 0.953 235 S HN 0.336 8.903 8.310 -0.101 -0.318 0.547 236 Q N 1.654 121.443 119.800 -0.019 0.000 2.291 236 Q HA -0.248 nan 4.340 nan 0.000 0.206 236 Q C 1.785 177.805 176.000 0.033 0.000 0.976 236 Q CA 2.971 58.775 55.803 0.000 0.000 0.875 236 Q CB -0.618 28.125 28.738 0.008 0.000 0.927 236 Q HN 0.748 9.005 8.270 -0.022 0.000 0.450 237 D N -1.892 118.544 120.400 0.060 0.000 2.097 237 D HA -0.247 nan 4.640 nan 0.000 0.197 237 D C 1.949 178.310 176.300 0.101 0.000 0.984 237 D CA 3.707 57.786 54.000 0.130 0.000 0.826 237 D CB -0.355 40.535 40.800 0.149 0.000 0.973 237 D HN 0.112 8.468 8.370 0.044 0.040 0.460 238 D N -0.650 119.800 120.400 0.083 0.000 2.144 238 D HA -0.258 nan 4.640 nan 0.000 0.199 238 D C 2.737 179.084 176.300 0.078 0.000 0.984 238 D CA 3.502 57.569 54.000 0.112 0.000 0.834 238 D CB -0.119 40.749 40.800 0.113 0.000 0.955 238 D HN -0.405 8.005 8.370 0.068 0.000 0.465 239 I N 0.158 120.741 120.570 0.022 0.000 2.233 239 I HA -0.527 nan 4.170 nan 0.000 0.243 239 I C 1.727 177.815 176.117 -0.049 0.000 1.093 239 I CA 3.943 65.253 61.300 0.016 0.000 1.380 239 I CB -0.139 37.859 38.000 -0.003 0.000 1.067 239 I HN -0.454 7.743 8.210 0.010 0.019 0.413 240 N N 0.172 118.826 118.700 -0.076 0.000 2.061 240 N HA -0.304 nan 4.740 nan 0.000 0.193 240 N C 2.694 177.921 175.510 -0.471 0.000 1.030 240 N CA 3.362 56.343 53.050 -0.115 0.000 0.856 240 N CB -0.655 37.871 38.487 0.065 0.000 1.023 240 N HN 0.241 8.498 8.380 -0.025 0.108 0.424 241 G N -0.419 107.779 108.800 -1.003 0.000 2.433 241 G HA2 -0.267 nan 3.960 nan 0.000 0.216 241 G HA3 -0.267 nan 3.960 nan 0.000 0.216 241 G C 1.188 175.695 174.900 -0.655 0.000 1.186 241 G CA 1.772 45.782 45.100 -1.817 0.000 0.779 241 G HN -0.015 7.885 8.290 -0.646 0.002 0.543 242 I N 1.683 122.105 120.570 -0.245 0.000 2.286 242 I HA -0.377 nan 4.170 nan 0.000 0.248 242 I C 1.212 177.335 176.117 0.010 0.000 1.115 242 I CA 1.746 63.042 61.300 -0.006 0.000 1.392 242 I CB 0.120 38.280 38.000 0.265 0.000 1.065 242 I HN -0.424 7.687 8.210 -0.165 0.000 0.418 243 Q N -1.764 118.019 119.800 -0.029 0.000 2.230 243 Q HA -0.297 nan 4.340 nan 0.000 0.202 243 Q C 2.958 178.937 176.000 -0.036 0.000 0.963 243 Q CA 3.165 58.972 55.803 0.006 0.000 0.866 243 Q CB -0.258 28.490 28.738 0.018 0.000 0.931 243 Q HN 0.242 8.458 8.270 -0.071 0.011 0.452 244 S N -0.182 115.458 115.700 -0.099 0.000 2.447 244 S HA -0.242 nan 4.470 nan 0.000 0.233 244 S C 1.285 175.832 174.600 -0.090 0.000 1.006 244 S CA 2.833 61.008 58.200 -0.043 0.000 0.957 244 S CB -0.119 63.109 63.200 0.047 0.000 0.773 244 S HN -0.220 7.854 8.310 -0.196 0.119 0.507 245 L N -0.451 120.653 121.223 -0.197 0.000 2.189 245 L HA -0.056 nan 4.340 nan 0.000 0.199 245 L C 1.395 177.928 176.870 -0.561 0.000 1.074 245 L CA 2.531 57.109 54.840 -0.436 0.000 0.783 245 L CB 1.026 42.690 42.059 -0.659 0.000 0.955 245 L HN -0.889 7.082 8.230 -0.188 0.147 0.460 246 Y N -5.604 114.713 120.300 0.029 0.000 2.481 246 Y HA 0.037 nan 4.550 nan 0.000 0.247 246 Y C 0.233 176.152 175.900 0.032 0.000 1.151 246 Y CA -0.121 58.001 58.100 0.037 0.000 1.238 246 Y CB 0.618 39.105 38.460 0.046 0.000 1.179 246 Y HN 0.120 8.344 8.280 -0.094 0.000 0.524 247 G N -0.123 108.741 108.800 0.106 0.000 2.795 247 G HA2 -0.280 nan 3.960 nan 0.000 0.664 247 G HA3 -0.280 nan 3.960 nan 0.000 0.664 247 G C -3.002 171.954 174.900 0.092 0.000 1.381 247 G CA -1.031 44.117 45.100 0.080 0.000 0.853 247 G HN -0.376 7.834 8.290 0.048 0.109 0.545 248 P HA 0.272 nan 4.420 nan 0.000 0.276 248 P C -2.335 175.003 177.300 0.063 0.000 1.261 248 P CA -1.874 61.263 63.100 0.062 0.000 0.800 248 P CB -0.073 31.653 31.700 0.044 0.000 1.066 249 P HA 0.194 nan 4.420 nan 0.000 0.271 249 P C -2.211 175.113 177.300 0.039 0.000 1.218 249 P CA -1.389 61.741 63.100 0.050 0.000 0.780 249 P CB -0.735 30.993 31.700 0.047 0.000 0.901 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.117 63.100 0.028 0.000 0.800 250 P CB 0.000 31.715 31.700 0.025 0.000 0.726