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 1hy7_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 XXXXXXLTRF 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 0.000 175.824 175.800 0.039 0.000 0.967 83 F CA 0.000 58.031 58.000 0.052 0.000 1.383 83 F CB 0.000 39.036 39.000 0.060 0.000 1.145 84 R N 1.263 121.932 120.500 0.282 0.000 2.686 84 R HA 0.663 5.003 4.340 -0.000 0.000 0.283 84 R C -0.757 175.675 176.300 0.220 0.000 0.978 84 R CA -0.269 55.946 56.100 0.192 0.000 0.897 84 R CB 2.553 32.968 30.300 0.191 0.000 1.192 84 R HN 1.061 nan 8.270 nan 0.000 0.457 85 T N -1.185 113.463 114.554 0.155 0.000 2.880 85 T HA 0.553 4.902 4.350 -0.000 0.000 0.279 85 T C 0.388 175.022 174.700 -0.111 0.000 0.990 85 T CA -0.464 61.663 62.100 0.044 0.000 0.938 85 T CB 0.571 69.495 68.868 0.093 0.000 1.206 85 T HN 0.237 nan 8.240 nan 0.000 0.573 86 F N 1.806 121.728 119.950 -0.045 0.000 2.370 86 F HA 0.433 4.960 4.527 0.001 0.000 0.324 86 F C -1.670 174.032 175.800 -0.164 0.000 1.116 86 F CA -2.319 55.569 58.000 -0.186 0.000 1.123 86 F CB 0.622 39.507 39.000 -0.192 0.000 1.238 86 F HN 0.373 nan 8.300 nan 0.000 0.536 87 P HA 0.099 nan 4.420 nan 0.000 0.267 87 P C 0.503 177.787 177.300 -0.027 0.000 1.205 87 P CA 0.698 63.776 63.100 -0.038 0.000 0.765 87 P CB 0.675 32.331 31.700 -0.074 0.000 0.828 88 G N 3.593 112.376 108.800 -0.028 0.000 2.176 88 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.253 88 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.253 88 G C 0.407 175.288 174.900 -0.031 0.000 0.979 88 G CA -0.074 45.005 45.100 -0.035 0.000 0.641 88 G HN 0.529 nan 8.290 nan 0.000 0.530 89 I N 0.463 121.028 120.570 -0.008 0.000 6.945 89 I HA -0.153 4.016 4.170 -0.000 0.000 0.126 89 I C -1.200 174.891 176.117 -0.043 0.000 1.748 89 I CA 0.514 61.812 61.300 -0.004 0.000 2.254 89 I CB -1.502 36.490 38.000 -0.014 0.000 3.408 89 I HN 0.343 nan 8.210 nan 0.000 0.230 90 P HA 0.222 nan 4.420 nan 0.000 0.267 90 P C -0.232 176.976 177.300 -0.154 0.000 1.209 90 P CA 0.109 63.123 63.100 -0.143 0.000 0.763 90 P CB 0.754 32.320 31.700 -0.223 0.000 0.816 91 K N 1.856 122.158 120.400 -0.164 0.000 2.512 91 K HA 0.481 4.800 4.320 -0.000 0.000 0.263 91 K C -1.115 175.449 176.600 -0.060 0.000 0.966 91 K CA -1.093 55.131 56.287 -0.104 0.000 0.851 91 K CB 0.996 33.408 32.500 -0.146 0.000 1.395 91 K HN 0.157 nan 8.250 nan 0.000 0.440 92 W N 1.663 123.115 121.300 0.253 0.000 2.181 92 W HA 0.224 4.884 4.660 -0.001 0.000 0.335 92 W C 1.412 178.032 176.519 0.168 0.000 1.310 92 W CA -0.256 57.182 57.345 0.155 0.000 1.226 92 W CB 0.723 30.227 29.460 0.074 0.000 1.155 92 W HN 0.677 nan 8.180 nan 0.000 0.565 93 R N 1.972 122.663 120.500 0.318 0.000 2.317 93 R HA 0.034 4.374 4.340 -0.000 0.000 0.208 93 R C 0.098 176.504 176.300 0.176 0.000 0.914 93 R CA 0.328 56.548 56.100 0.199 0.000 1.060 93 R CB -0.059 30.314 30.300 0.122 0.000 1.015 93 R HN 0.480 nan 8.270 nan 0.000 0.498 94 K N -1.479 119.036 120.400 0.191 0.000 2.400 94 K HA 0.242 4.561 4.320 -0.000 0.000 0.246 94 K C 0.142 176.757 176.600 0.025 0.000 0.995 94 K CA -0.513 55.830 56.287 0.092 0.000 0.840 94 K CB 1.739 34.278 32.500 0.065 0.000 1.293 94 K HN -0.116 nan 8.250 nan 0.000 0.445 95 T N -3.443 111.096 114.554 -0.026 0.000 3.051 95 T HA -0.018 4.332 4.350 -0.000 0.000 0.255 95 T C 0.479 175.045 174.700 -0.223 0.000 1.085 95 T CA 0.335 62.363 62.100 -0.120 0.000 1.109 95 T CB -0.270 68.566 68.868 -0.054 0.000 0.921 95 T HN 0.647 nan 8.240 nan 0.000 0.488 96 H N 0.982 119.912 119.070 -0.233 0.000 2.594 96 H HA 0.566 5.122 4.556 -0.000 0.000 0.304 96 H C -1.064 174.074 175.328 -0.317 0.000 1.068 96 H CA -0.633 55.248 56.048 -0.277 0.000 1.308 96 H CB 0.484 30.150 29.762 -0.160 0.000 1.409 96 H HN 0.249 nan 8.280 nan 0.000 0.460 97 L N 4.169 124.834 121.223 -0.930 0.000 2.342 97 L HA 0.312 4.652 4.340 -0.000 0.000 0.271 97 L C 0.544 177.133 176.870 -0.468 0.000 1.008 97 L CA -0.929 53.500 54.840 -0.685 0.000 0.818 97 L CB 2.154 43.764 42.059 -0.749 0.000 1.296 97 L HN 0.611 nan 8.230 nan 0.000 0.427 98 T N -1.450 112.952 114.554 -0.253 0.000 2.929 98 T HA 0.650 4.999 4.350 -0.000 0.000 0.284 98 T C -0.713 174.007 174.700 0.034 0.000 1.014 98 T CA -0.587 61.461 62.100 -0.086 0.000 1.051 98 T CB 1.454 70.269 68.868 -0.089 0.000 1.028 98 T HN 0.506 nan 8.240 nan 0.000 0.485 99 Y N -0.489 119.762 120.300 -0.082 0.000 2.576 99 Y HA 0.840 5.390 4.550 0.000 0.000 0.346 99 Y C -0.564 175.265 175.900 -0.119 0.000 1.018 99 Y CA -1.621 56.425 58.100 -0.090 0.000 1.050 99 Y CB 1.835 40.233 38.460 -0.103 0.000 1.280 99 Y HN 0.951 nan 8.280 nan 0.000 0.474 100 R N 2.712 123.165 120.500 -0.077 0.000 2.564 100 R HA 0.594 4.934 4.340 -0.000 0.000 0.284 100 R C -2.200 174.063 176.300 -0.062 0.000 1.031 100 R CA -0.687 55.300 56.100 -0.189 0.000 0.904 100 R CB 1.605 31.823 30.300 -0.137 0.000 1.199 100 R HN 0.954 nan 8.270 nan 0.000 0.443 101 I N 5.618 126.130 120.570 -0.097 0.000 2.287 101 I HA 0.126 4.296 4.170 -0.000 0.000 0.290 101 I C 1.004 177.064 176.117 -0.095 0.000 1.069 101 I CA -0.407 60.826 61.300 -0.112 0.000 1.237 101 I CB 1.757 39.661 38.000 -0.159 0.000 1.418 101 I HN 0.544 nan 8.210 nan 0.000 0.481 102 V N 5.473 125.351 119.914 -0.059 0.000 2.548 102 V HA -0.103 4.017 4.120 -0.000 0.000 0.249 102 V C 0.534 176.655 176.094 0.046 0.000 1.055 102 V CA 1.302 63.609 62.300 0.013 0.000 1.065 102 V CB -1.037 30.806 31.823 0.034 0.000 0.681 102 V HN 0.982 nan 8.190 nan 0.000 0.462 103 N N -2.143 116.551 118.700 -0.011 0.000 3.039 103 N HA 0.350 5.090 4.740 -0.000 0.000 0.257 103 N C -1.591 173.880 175.510 -0.064 0.000 1.497 103 N CA -0.892 52.211 53.050 0.088 0.000 0.861 103 N CB 1.222 39.800 38.487 0.152 0.000 1.479 103 N HN -0.005 nan 8.380 nan 0.000 0.547 104 Y N -1.152 119.219 120.300 0.119 0.000 2.442 104 Y HA 0.513 5.063 4.550 -0.000 0.000 0.344 104 Y C 0.476 176.187 175.900 -0.316 0.000 0.976 104 Y CA -0.790 57.280 58.100 -0.051 0.000 1.040 104 Y CB 2.419 40.854 38.460 -0.041 0.000 1.228 104 Y HN 0.675 nan 8.280 nan 0.000 0.451 105 T N 3.464 117.560 114.554 -0.763 0.000 2.918 105 T HA 0.149 4.499 4.350 -0.000 0.000 0.302 105 T C -1.759 172.799 174.700 -0.235 0.000 1.045 105 T CA -1.407 60.281 62.100 -0.687 0.000 1.114 105 T CB 0.728 68.912 68.868 -1.141 0.000 0.965 105 T HN 0.451 nan 8.240 nan 0.000 0.540 106 P HA 0.057 nan 4.420 nan 0.000 0.226 106 P C 0.626 177.901 177.300 -0.041 0.000 1.153 106 P CA 0.482 63.550 63.100 -0.053 0.000 0.777 106 P CB 0.164 31.851 31.700 -0.021 0.000 0.794 107 D N -0.981 119.393 120.400 -0.043 0.000 2.269 107 D HA 0.033 4.673 4.640 -0.000 0.000 0.208 107 D C 0.752 177.058 176.300 0.011 0.000 0.963 107 D CA 0.902 54.907 54.000 0.007 0.000 0.864 107 D CB 0.139 40.986 40.800 0.079 0.000 0.936 107 D HN 0.225 nan 8.370 nan 0.000 0.505 108 L N -0.183 121.033 121.223 -0.012 0.000 2.393 108 L HA 0.388 4.728 4.340 -0.000 0.000 0.260 108 L C -2.426 174.442 176.870 -0.004 0.000 1.002 108 L CA -2.197 52.648 54.840 0.008 0.000 0.818 108 L CB 2.470 44.546 42.059 0.029 0.000 1.369 108 L HN -0.333 nan 8.230 nan 0.000 0.412 109 P HA 0.100 nan 4.420 nan 0.000 0.267 109 P C -0.044 177.255 177.300 -0.002 0.000 1.200 109 P CA -0.257 62.835 63.100 -0.014 0.000 0.772 109 P CB 0.586 32.281 31.700 -0.009 0.000 0.855 110 K N 1.663 122.025 120.400 -0.064 0.000 2.103 110 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 110 K C 1.321 177.948 176.600 0.045 0.000 1.048 110 K CA 1.962 58.190 56.287 -0.098 0.000 0.930 110 K CB -0.450 31.735 32.500 -0.525 0.000 0.716 110 K HN 0.635 nan 8.250 nan 0.000 0.444 111 D N 0.862 121.267 120.400 0.009 0.000 2.263 111 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 111 D C 1.611 177.947 176.300 0.059 0.000 0.971 111 D CA 1.251 55.277 54.000 0.042 0.000 0.867 111 D CB -0.113 40.697 40.800 0.016 0.000 0.929 111 D HN 0.136 nan 8.370 nan 0.000 0.492 112 A N 0.466 123.318 122.820 0.054 0.000 1.970 112 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 112 A C 2.459 180.085 177.584 0.070 0.000 1.170 112 A CA 0.971 53.039 52.037 0.052 0.000 0.645 112 A CB -0.543 18.483 19.000 0.044 0.000 0.816 112 A HN 0.177 nan 8.150 nan 0.000 0.447 113 V N 0.656 120.635 119.914 0.109 0.000 2.307 113 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 113 V C 2.142 178.293 176.094 0.096 0.000 1.045 113 V CA 2.300 64.667 62.300 0.111 0.000 1.024 113 V CB -0.765 31.188 31.823 0.216 0.000 0.651 113 V HN 0.469 nan 8.190 nan 0.000 0.449 114 D N 0.093 120.595 120.400 0.170 0.000 2.117 114 D HA -0.116 4.524 4.640 -0.000 0.000 0.197 114 D C 2.457 178.805 176.300 0.079 0.000 0.987 114 D CA 1.653 55.743 54.000 0.150 0.000 0.829 114 D CB -0.322 40.592 40.800 0.191 0.000 0.961 114 D HN 0.350 nan 8.370 nan 0.000 0.460 115 S N 0.400 116.137 115.700 0.062 0.000 2.356 115 S HA -0.149 4.320 4.470 -0.000 0.000 0.223 115 S C 2.099 176.708 174.600 0.015 0.000 1.032 115 S CA 1.195 59.412 58.200 0.027 0.000 1.005 115 S CB -0.287 62.921 63.200 0.013 0.000 0.867 115 S HN 0.378 nan 8.310 nan 0.000 0.449 116 A N 1.063 123.902 122.820 0.031 0.000 1.902 116 A HA -0.029 4.290 4.320 -0.000 0.000 0.217 116 A C 2.343 179.960 177.584 0.056 0.000 1.181 116 A CA 1.421 53.506 52.037 0.081 0.000 0.623 116 A CB -0.856 18.186 19.000 0.071 0.000 0.818 116 A HN 0.340 nan 8.150 nan 0.000 0.443 117 V N 0.083 119.967 119.914 -0.050 0.000 2.295 117 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 117 V C 2.408 178.393 176.094 -0.182 0.000 1.049 117 V CA 2.344 64.556 62.300 -0.145 0.000 1.024 117 V CB -0.903 30.816 31.823 -0.173 0.000 0.648 117 V HN 0.647 nan 8.190 nan 0.000 0.447 118 E N -0.053 120.079 120.200 -0.114 0.000 2.085 118 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 118 E C 2.314 178.869 176.600 -0.075 0.000 0.994 118 E CA 1.320 57.649 56.400 -0.118 0.000 0.801 118 E CB -0.174 29.520 29.700 -0.010 0.000 0.743 118 E HN 0.549 nan 8.360 nan 0.000 0.453 119 K N 0.274 120.672 120.400 -0.003 0.000 2.097 119 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 119 K C 2.187 178.913 176.600 0.210 0.000 1.049 119 K CA 0.977 57.289 56.287 0.043 0.000 0.933 119 K CB -0.088 32.349 32.500 -0.104 0.000 0.717 119 K HN 0.060 nan 8.250 nan 0.000 0.442 120 A N 1.436 124.381 122.820 0.210 0.000 1.898 120 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 120 A C 2.106 179.689 177.584 -0.002 0.000 1.181 120 A CA 1.132 53.221 52.037 0.086 0.000 0.620 120 A CB -0.546 18.425 19.000 -0.048 0.000 0.819 120 A HN 0.141 nan 8.150 nan 0.000 0.442 121 L N -1.089 120.026 121.223 -0.181 0.000 2.093 121 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 121 L C 2.569 179.373 176.870 -0.109 0.000 1.085 121 L CA 1.756 56.357 54.840 -0.399 0.000 0.755 121 L CB -0.348 41.189 42.059 -0.870 0.000 0.904 121 L HN 0.313 nan 8.230 nan 0.000 0.435 122 K N -0.030 120.349 120.400 -0.035 0.000 2.147 122 K HA -0.121 4.199 4.320 -0.000 0.000 0.205 122 K C 1.915 178.549 176.600 0.057 0.000 1.049 122 K CA 0.853 57.171 56.287 0.051 0.000 0.936 122 K CB -0.163 32.358 32.500 0.035 0.000 0.722 122 K HN -0.001 nan 8.250 nan 0.000 0.446 123 V N -0.290 119.625 119.914 0.003 0.000 2.324 123 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 123 V C 1.606 177.578 176.094 -0.203 0.000 1.060 123 V CA 2.132 64.350 62.300 -0.137 0.000 1.042 123 V CB -0.473 31.172 31.823 -0.298 0.000 0.650 123 V HN 0.470 nan 8.190 nan 0.000 0.450 124 W N -0.536 120.824 121.300 0.099 0.000 2.576 124 W HA 0.065 4.724 4.660 -0.002 0.000 0.275 124 W C 2.440 179.049 176.519 0.150 0.000 1.241 124 W CA 0.573 57.990 57.345 0.120 0.000 1.328 124 W CB -0.142 29.390 29.460 0.121 0.000 1.092 124 W HN 0.175 nan 8.180 nan 0.000 0.586 125 E N 1.423 121.866 120.200 0.405 0.000 2.118 125 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 125 E C 1.547 178.255 176.600 0.179 0.000 0.992 125 E CA 1.561 58.147 56.400 0.310 0.000 0.804 125 E CB -0.089 29.809 29.700 0.329 0.000 0.741 125 E HN 0.362 nan 8.360 nan 0.000 0.458 126 E N -0.324 119.959 120.200 0.139 0.000 2.265 126 E HA -0.136 4.213 4.350 -0.000 0.000 0.196 126 E C 1.539 178.188 176.600 0.082 0.000 0.996 126 E CA 1.193 57.644 56.400 0.086 0.000 0.832 126 E CB 0.350 30.079 29.700 0.049 0.000 0.756 126 E HN 0.314 nan 8.360 nan 0.000 0.491 127 V N -2.276 117.707 119.914 0.115 0.000 3.159 127 V HA 0.259 4.379 4.120 -0.000 0.000 0.333 127 V C 0.113 176.291 176.094 0.140 0.000 1.424 127 V CA 0.030 62.395 62.300 0.109 0.000 1.125 127 V CB 0.098 31.978 31.823 0.096 0.000 1.075 127 V HN 0.092 nan 8.190 nan 0.000 0.482 128 T N -3.699 110.940 114.554 0.142 0.000 2.754 128 T HA 0.620 4.970 4.350 -0.000 0.000 0.296 128 T C -2.932 171.816 174.700 0.080 0.000 1.205 128 T CA -1.104 61.077 62.100 0.134 0.000 1.009 128 T CB 1.600 70.564 68.868 0.161 0.000 1.368 128 T HN -0.028 nan 8.240 nan 0.000 0.509 129 P HA 0.294 nan 4.420 nan 0.000 0.249 129 P C -0.125 177.140 177.300 -0.058 0.000 1.229 129 P CA -0.266 62.844 63.100 0.017 0.000 0.788 129 P CB -0.080 31.641 31.700 0.034 0.000 1.072 130 L N 0.940 122.086 121.223 -0.129 0.000 2.456 130 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 130 L C 1.145 177.804 176.870 -0.352 0.000 1.189 130 L CA 0.797 55.430 54.840 -0.345 0.000 0.846 130 L CB -0.567 41.202 42.059 -0.484 0.000 1.111 130 L HN 0.069 nan 8.230 nan 0.000 0.475 131 T N -0.472 113.775 114.554 -0.513 0.000 2.906 131 T HA 0.782 5.132 4.350 -0.000 0.000 0.295 131 T C -0.637 173.605 174.700 -0.763 0.000 1.075 131 T CA -0.683 61.216 62.100 -0.335 0.000 1.005 131 T CB 1.577 70.478 68.868 0.054 0.000 1.136 131 T HN 0.103 nan 8.240 nan 0.000 0.498 132 F N 0.770 120.666 119.950 -0.091 0.000 2.576 132 F HA 0.731 5.258 4.527 -0.001 0.000 0.313 132 F C 0.367 176.202 175.800 0.058 0.000 1.078 132 F CA -0.658 57.239 58.000 -0.172 0.000 0.921 132 F CB 2.715 41.685 39.000 -0.050 0.000 1.232 132 F HN 0.963 nan 8.300 nan 0.000 0.459 133 S N 1.521 117.340 115.700 0.199 0.000 2.564 133 S HA 0.705 5.175 4.470 -0.000 0.000 0.274 133 S C -1.224 173.326 174.600 -0.084 0.000 1.124 133 S CA -1.090 57.240 58.200 0.216 0.000 0.869 133 S CB 2.374 65.759 63.200 0.308 0.000 1.105 133 S HN 0.773 nan 8.310 nan 0.000 0.472 134 R N 0.915 121.231 120.500 -0.307 0.000 2.428 134 R HA 0.668 5.008 4.340 -0.000 0.000 0.294 134 R C -1.460 174.528 176.300 -0.519 0.000 1.000 134 R CA -0.690 54.901 56.100 -0.849 0.000 0.960 134 R CB 0.524 30.345 30.300 -0.797 0.000 1.076 134 R HN 0.590 nan 8.270 nan 0.000 0.475 135 L N 3.909 124.790 121.223 -0.570 0.000 2.330 135 L HA 0.355 4.695 4.340 -0.000 0.000 0.271 135 L C -0.380 176.174 176.870 -0.527 0.000 1.013 135 L CA -0.324 54.313 54.840 -0.338 0.000 0.816 135 L CB 1.444 43.400 42.059 -0.172 0.000 1.287 135 L HN 0.734 nan 8.230 nan 0.000 0.435 136 Y N -0.427 119.842 120.300 -0.052 0.000 2.500 136 Y HA 0.288 4.838 4.550 -0.000 0.000 0.246 136 Y C 0.358 176.257 175.900 -0.001 0.000 1.146 136 Y CA -0.427 57.663 58.100 -0.017 0.000 1.230 136 Y CB 0.667 39.124 38.460 -0.004 0.000 1.214 136 Y HN 0.601 nan 8.280 nan 0.000 0.526 137 E N -1.486 118.767 120.200 0.089 0.000 2.423 137 E HA 0.569 4.919 4.350 -0.000 0.000 0.280 137 E C 0.027 176.644 176.600 0.029 0.000 1.030 137 E CA -0.784 55.654 56.400 0.063 0.000 0.812 137 E CB 1.728 31.471 29.700 0.071 0.000 1.313 137 E HN 0.093 nan 8.360 nan 0.000 0.456 138 G N 1.038 109.853 108.800 0.025 0.000 2.741 138 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.222 138 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.222 138 G C -0.970 173.936 174.900 0.009 0.000 1.364 138 G CA -0.257 44.853 45.100 0.016 0.000 0.866 138 G HN 0.551 nan 8.290 nan 0.000 0.555 139 E N 0.541 120.747 120.200 0.009 0.000 2.081 139 E HA 0.588 4.938 4.350 -0.000 0.000 0.281 139 E C 0.744 177.345 176.600 0.003 0.000 0.986 139 E CA 0.306 56.714 56.400 0.012 0.000 0.796 139 E CB 1.168 30.880 29.700 0.020 0.000 1.085 139 E HN 1.046 nan 8.360 nan 0.000 0.398 140 A N 3.103 125.918 122.820 -0.007 0.000 2.286 140 A HA 0.217 4.537 4.320 -0.000 0.000 0.286 140 A C 0.855 178.439 177.584 0.000 0.000 1.097 140 A CA -0.514 51.508 52.037 -0.026 0.000 0.821 140 A CB 0.537 19.504 19.000 -0.055 0.000 1.076 140 A HN 0.460 nan 8.150 nan 0.000 0.490 141 D N 0.184 120.557 120.400 -0.045 0.000 2.104 141 D HA -0.099 4.540 4.640 -0.000 0.000 0.194 141 D C 0.297 176.631 176.300 0.057 0.000 0.994 141 D CA 1.730 55.700 54.000 -0.050 0.000 0.830 141 D CB -0.072 40.468 40.800 -0.432 0.000 0.959 141 D HN 0.512 nan 8.370 nan 0.000 0.452 142 I N 1.976 122.562 120.570 0.027 0.000 2.337 142 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 142 I C -0.087 176.093 176.117 0.105 0.000 1.041 142 I CA -0.350 61.011 61.300 0.101 0.000 1.199 142 I CB 0.969 39.017 38.000 0.081 0.000 1.370 142 I HN -0.263 nan 8.210 nan 0.000 0.470 143 M N 7.074 126.741 119.600 0.112 0.000 2.144 143 M HA 0.464 4.944 4.480 -0.000 0.000 0.356 143 M C -0.371 176.018 176.300 0.147 0.000 1.217 143 M CA -0.161 55.204 55.300 0.107 0.000 1.087 143 M CB 1.216 33.882 32.600 0.109 0.000 1.609 143 M HN 0.393 nan 8.290 nan 0.000 0.467 144 I N 2.891 123.525 120.570 0.106 0.000 2.404 144 I HA 0.450 4.620 4.170 -0.000 0.000 0.293 144 I C -0.007 176.121 176.117 0.018 0.000 0.992 144 I CA -0.251 61.108 61.300 0.098 0.000 1.149 144 I CB 1.823 39.826 38.000 0.005 0.000 1.315 144 I HN 0.772 nan 8.210 nan 0.000 0.446 145 S N 4.648 120.377 115.700 0.048 0.000 2.570 145 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 145 S C -1.030 173.460 174.600 -0.183 0.000 1.149 145 S CA -0.878 57.292 58.200 -0.050 0.000 0.837 145 S CB 1.460 64.684 63.200 0.042 0.000 1.124 145 S HN 0.257 nan 8.310 nan 0.000 0.465 146 F N 0.977 120.945 119.950 0.030 0.000 2.399 146 F HA 0.842 5.369 4.527 -0.000 0.000 0.334 146 F C 0.785 176.614 175.800 0.049 0.000 1.097 146 F CA 0.097 58.124 58.000 0.045 0.000 1.076 146 F CB 1.781 40.769 39.000 -0.020 0.000 1.162 146 F HN 1.073 nan 8.300 nan 0.000 0.495 147 A N 1.560 124.517 122.820 0.227 0.000 2.602 147 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 147 A C -1.876 175.842 177.584 0.223 0.000 1.114 147 A CA -0.734 51.381 52.037 0.130 0.000 0.683 147 A CB 1.584 20.451 19.000 -0.222 0.000 1.281 147 A HN 0.483 nan 8.150 nan 0.000 0.416 148 V N 2.319 122.366 119.914 0.220 0.000 2.760 148 V HA 0.583 4.702 4.120 -0.000 0.000 0.309 148 V C 0.555 176.820 176.094 0.286 0.000 1.077 148 V CA -0.808 61.642 62.300 0.250 0.000 0.910 148 V CB 1.644 33.568 31.823 0.170 0.000 1.008 148 V HN 1.093 nan 8.190 nan 0.000 0.424 149 R N 1.657 122.348 120.500 0.319 0.000 3.682 149 R HA -0.202 4.137 4.340 -0.000 0.000 0.519 149 R C 0.312 176.795 176.300 0.304 0.000 0.241 149 R CA 1.210 57.471 56.100 0.270 0.000 1.619 149 R CB -0.873 29.532 30.300 0.174 0.000 0.923 149 R HN 0.792 nan 8.270 nan 0.000 0.598 150 E N 3.307 123.619 120.200 0.187 0.000 2.344 150 E HA 0.052 4.402 4.350 -0.000 0.000 0.270 150 E C 0.790 177.483 176.600 0.155 0.000 1.021 150 E CA 0.345 56.808 56.400 0.105 0.000 0.887 150 E CB 0.266 29.983 29.700 0.027 0.000 0.997 150 E HN 0.623 nan 8.360 nan 0.000 0.429 151 H N 1.148 120.208 119.070 -0.016 0.000 2.985 151 H HA 0.279 4.835 4.556 -0.001 0.000 0.246 151 H C 0.764 176.053 175.328 -0.066 0.000 1.181 151 H CA 0.149 56.178 56.048 -0.030 0.000 0.972 151 H CB 0.307 30.050 29.762 -0.031 0.000 2.016 151 H HN 0.697 nan 8.280 nan 0.000 0.672 152 G N 1.488 110.152 108.800 -0.227 0.000 2.163 152 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.213 152 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.213 152 G C -0.479 174.264 174.900 -0.261 0.000 0.991 152 G CA 0.167 45.151 45.100 -0.193 0.000 0.653 152 G HN 0.789 nan 8.290 nan 0.000 0.518 153 D N -1.449 118.731 120.400 -0.367 0.000 2.636 153 D HA 0.611 5.250 4.640 -0.000 0.000 0.275 153 D C 0.380 176.489 176.300 -0.318 0.000 1.130 153 D CA -1.468 52.365 54.000 -0.278 0.000 1.031 153 D CB -0.092 40.744 40.800 0.061 0.000 1.451 153 D HN -0.076 nan 8.370 nan 0.000 0.505 154 F N -1.259 118.619 119.950 -0.120 0.000 2.769 154 F HA 0.206 4.733 4.527 -0.000 0.000 0.304 154 F C -0.031 175.287 175.800 -0.803 0.000 1.158 154 F CA -0.095 57.625 58.000 -0.467 0.000 1.398 154 F CB 0.048 38.674 39.000 -0.623 0.000 1.094 154 F HN 0.143 nan 8.300 nan 0.000 0.553 155 Y N 0.873 121.188 120.300 0.026 0.000 2.658 155 Y HA 0.287 4.837 4.550 0.000 0.000 0.362 155 Y C -2.371 173.553 175.900 0.040 0.000 1.017 155 Y CA -3.435 54.685 58.100 0.034 0.000 1.134 155 Y CB -0.229 38.188 38.460 -0.071 0.000 1.144 155 Y HN -0.150 nan 8.280 nan 0.000 0.655 156 P HA -0.025 nan 4.420 nan 0.000 0.268 156 P C 0.011 177.426 177.300 0.193 0.000 1.205 156 P CA 0.355 63.522 63.100 0.112 0.000 0.771 156 P CB 0.974 32.730 31.700 0.093 0.000 0.858 157 F N 1.507 121.661 119.950 0.340 0.000 2.426 157 F HA 0.023 4.550 4.527 -0.001 0.000 0.309 157 F C 1.753 177.638 175.800 0.142 0.000 1.246 157 F CA 0.035 58.148 58.000 0.187 0.000 1.229 157 F CB 0.425 39.472 39.000 0.079 0.000 1.255 157 F HN 0.343 nan 8.300 nan 0.000 0.558 158 D N -0.454 120.159 120.400 0.355 0.000 2.571 158 D HA 0.340 4.979 4.640 -0.000 0.000 0.239 158 D C 0.509 176.888 176.300 0.131 0.000 1.267 158 D CA 0.242 54.364 54.000 0.203 0.000 0.823 158 D CB 0.097 41.004 40.800 0.178 0.000 1.056 158 D HN 0.767 nan 8.370 nan 0.000 0.494 159 G N 1.120 109.995 108.800 0.126 0.000 2.693 159 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.226 159 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.226 159 G C -2.644 172.269 174.900 0.023 0.000 1.354 159 G CA -0.745 44.397 45.100 0.069 0.000 0.873 159 G HN 0.254 nan 8.290 nan 0.000 0.562 160 P HA 0.439 nan 4.420 nan 0.000 0.265 160 P C 0.923 178.198 177.300 -0.042 0.000 1.193 160 P CA 2.004 65.080 63.100 -0.040 0.000 0.765 160 P CB 0.525 32.204 31.700 -0.035 0.000 0.823 161 G N 2.773 111.525 108.800 -0.079 0.000 2.796 161 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.226 161 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.226 161 G C 0.109 174.985 174.900 -0.040 0.000 1.381 161 G CA -0.018 45.039 45.100 -0.070 0.000 0.867 161 G HN 0.622 nan 8.290 nan 0.000 0.552 162 N N -2.567 116.116 118.700 -0.029 0.000 1.854 162 N HA -0.251 4.489 4.740 -0.000 0.000 0.172 162 N C 0.838 176.353 175.510 0.009 0.000 0.700 162 N CA 1.664 54.714 53.050 0.000 0.000 1.268 162 N CB -1.373 37.130 38.487 0.026 0.000 1.408 162 N HN 1.561 nan 8.380 nan 0.000 0.428 163 V N 2.869 122.817 119.914 0.057 0.000 2.521 163 V HA 0.051 4.171 4.120 -0.000 0.000 0.286 163 V C 1.650 177.740 176.094 -0.008 0.000 1.034 163 V CA 0.401 62.756 62.300 0.091 0.000 1.045 163 V CB 0.491 32.453 31.823 0.232 0.000 0.974 163 V HN 0.327 nan 8.190 nan 0.000 0.480 164 L N 4.177 125.386 121.223 -0.025 0.000 2.470 164 L HA 0.581 4.921 4.340 -0.000 0.000 0.219 164 L C 0.787 177.605 176.870 -0.086 0.000 1.071 164 L CA 0.796 55.605 54.840 -0.051 0.000 0.850 164 L CB 0.053 42.130 42.059 0.030 0.000 1.040 164 L HN 0.770 nan 8.230 nan 0.000 0.475 165 A N -0.719 122.030 122.820 -0.118 0.000 2.544 165 A HA 0.583 4.903 4.320 -0.000 0.000 0.291 165 A C -1.567 176.051 177.584 0.057 0.000 1.055 165 A CA -0.599 51.291 52.037 -0.246 0.000 0.651 165 A CB 0.849 19.570 19.000 -0.466 0.000 1.296 165 A HN 0.325 nan 8.150 nan 0.000 0.431 166 H N -1.098 118.019 119.070 0.078 0.000 3.037 166 H HA 0.875 5.431 4.556 -0.001 0.000 0.355 166 H C -0.768 174.437 175.328 -0.204 0.000 1.263 166 H CA -0.698 55.338 56.048 -0.021 0.000 1.129 166 H CB 1.743 31.486 29.762 -0.032 0.000 1.861 166 H HN 1.769 nan 8.280 nan 0.000 0.546 167 A N 1.627 124.397 122.820 -0.083 0.000 2.549 167 A HA 0.537 4.857 4.320 -0.000 0.000 0.297 167 A C -2.123 175.277 177.584 -0.307 0.000 1.061 167 A CA -0.772 51.190 52.037 -0.125 0.000 0.690 167 A CB 1.524 20.553 19.000 0.047 0.000 1.287 167 A HN 0.543 nan 8.150 nan 0.000 0.402 168 Y N 0.824 121.012 120.300 -0.187 0.000 2.352 168 Y HA 0.576 5.126 4.550 -0.000 0.000 0.326 168 Y C 1.066 176.791 175.900 -0.293 0.000 1.166 168 Y CA 0.376 58.307 58.100 -0.282 0.000 1.182 168 Y CB 1.526 39.831 38.460 -0.258 0.000 1.216 168 Y HN 0.934 nan 8.280 nan 0.000 0.474 169 A N 3.715 126.285 122.820 -0.417 0.000 2.386 169 A HA 0.385 4.705 4.320 -0.000 0.000 0.246 169 A C -2.466 174.861 177.584 -0.428 0.000 1.089 169 A CA -1.445 50.214 52.037 -0.631 0.000 0.790 169 A CB -0.552 17.649 19.000 -1.332 0.000 1.042 169 A HN 0.506 nan 8.150 nan 0.000 0.497 170 P HA 0.387 nan 4.420 nan 0.000 0.266 170 P C 0.429 177.216 177.300 -0.855 0.000 1.193 170 P CA 1.363 63.829 63.100 -1.057 0.000 0.770 170 P CB 0.497 31.384 31.700 -1.355 0.000 0.836 171 G N 1.505 109.686 108.800 -1.032 0.000 2.368 171 G HA2 0.227 4.187 3.960 -0.000 0.000 0.302 171 G HA3 0.227 4.187 3.960 -0.000 0.000 0.302 171 G C -3.359 171.421 174.900 -0.199 0.000 1.329 171 G CA -0.860 43.961 45.100 -0.466 0.000 0.935 171 G HN 0.384 nan 8.290 nan 0.000 0.590 172 P HA 0.533 nan 4.420 nan 0.000 0.276 172 P C 1.197 178.485 177.300 -0.020 0.000 1.252 172 P CA 1.397 64.502 63.100 0.008 0.000 0.802 172 P CB 1.087 32.784 31.700 -0.006 0.000 1.035 173 G N 1.330 110.134 108.800 0.008 0.000 2.591 173 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.298 173 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.298 173 G C 0.976 175.838 174.900 -0.063 0.000 1.195 173 G CA 0.335 45.417 45.100 -0.028 0.000 0.989 173 G HN 0.558 nan 8.290 nan 0.000 0.551 174 I N 2.280 122.753 120.570 -0.162 0.000 2.614 174 I HA -0.016 4.154 4.170 -0.000 0.000 0.258 174 I C 1.160 177.054 176.117 -0.372 0.000 1.189 174 I CA 0.766 61.874 61.300 -0.320 0.000 1.462 174 I CB -0.468 37.207 38.000 -0.542 0.000 1.092 174 I HN 0.481 nan 8.210 nan 0.000 0.442 175 N N 0.563 119.124 118.700 -0.232 0.000 2.454 175 N HA 0.214 4.954 4.740 -0.000 0.000 0.254 175 N C 0.957 176.488 175.510 0.035 0.000 1.228 175 N CA 1.145 54.111 53.050 -0.142 0.000 0.900 175 N CB 0.522 38.889 38.487 -0.201 0.000 1.089 175 N HN 0.337 nan 8.380 nan 0.000 0.449 176 G N 0.441 109.309 108.800 0.112 0.000 2.267 176 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.257 176 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.257 176 G C -0.277 174.770 174.900 0.245 0.000 0.998 176 G CA 0.147 45.455 45.100 0.347 0.000 0.620 176 G HN 0.604 nan 8.290 nan 0.000 0.529 177 D N 0.979 121.476 120.400 0.162 0.000 2.344 177 D HA 0.647 5.287 4.640 -0.000 0.000 0.244 177 D C 0.493 176.844 176.300 0.085 0.000 1.134 177 D CA 1.004 55.079 54.000 0.125 0.000 0.930 177 D CB 1.370 42.217 40.800 0.080 0.000 1.175 177 D HN 0.940 nan 8.370 nan 0.000 0.437 178 A N 1.479 124.344 122.820 0.075 0.000 2.374 178 A HA 0.555 4.875 4.320 -0.000 0.000 0.305 178 A C -1.222 176.434 177.584 0.119 0.000 1.053 178 A CA -0.642 51.396 52.037 0.001 0.000 0.726 178 A CB 0.787 19.831 19.000 0.074 0.000 1.229 178 A HN 0.683 nan 8.150 nan 0.000 0.431 179 H N 0.634 119.681 119.070 -0.038 0.000 2.538 179 H HA 0.596 5.152 4.556 -0.000 0.000 0.353 179 H C -1.649 173.495 175.328 -0.307 0.000 1.109 179 H CA -0.526 55.533 56.048 0.017 0.000 1.192 179 H CB 1.959 31.846 29.762 0.208 0.000 1.555 179 H HN 0.554 nan 8.280 nan 0.000 0.518 180 F N 1.102 120.978 119.950 -0.123 0.000 2.482 180 F HA 0.115 4.642 4.527 -0.000 0.000 0.331 180 F C 0.220 175.844 175.800 -0.293 0.000 1.115 180 F CA -0.988 56.795 58.000 -0.362 0.000 0.955 180 F CB 1.403 39.856 39.000 -0.913 0.000 1.136 180 F HN 0.511 nan 8.300 nan 0.000 0.452 181 D N 2.379 122.517 120.400 -0.437 0.000 2.339 181 D HA 0.002 4.642 4.640 -0.000 0.000 0.256 181 D C 0.466 176.913 176.300 0.245 0.000 1.214 181 D CA 0.308 53.962 54.000 -0.576 0.000 0.877 181 D CB 0.714 40.953 40.800 -0.935 0.000 1.111 181 D HN 0.464 nan 8.370 nan 0.000 0.478 182 D N 2.416 122.994 120.400 0.296 0.000 2.336 182 D HA -0.056 4.584 4.640 -0.000 0.000 0.229 182 D C 0.388 176.790 176.300 0.170 0.000 1.061 182 D CA 0.098 54.336 54.000 0.396 0.000 0.875 182 D CB 0.353 41.341 40.800 0.313 0.000 0.904 182 D HN 0.420 nan 8.370 nan 0.000 0.525 183 D N 0.378 120.824 120.400 0.077 0.000 2.363 183 D HA -0.041 4.599 4.640 -0.000 0.000 0.220 183 D C 0.362 176.608 176.300 -0.089 0.000 0.994 183 D CA 0.504 54.509 54.000 0.008 0.000 0.890 183 D CB 0.411 41.223 40.800 0.020 0.000 0.906 183 D HN 0.257 nan 8.370 nan 0.000 0.530 184 E N 0.377 120.467 120.200 -0.184 0.000 2.318 184 E HA 0.185 4.535 4.350 -0.000 0.000 0.265 184 E C 0.015 176.310 176.600 -0.508 0.000 1.069 184 E CA -0.508 55.613 56.400 -0.465 0.000 0.893 184 E CB 0.725 29.859 29.700 -0.942 0.000 1.076 184 E HN -0.103 nan 8.360 nan 0.000 0.414 185 Q N 1.461 120.981 119.800 -0.466 0.000 2.456 185 Q HA 0.170 4.510 4.340 -0.000 0.000 0.234 185 Q C -1.523 174.262 176.000 -0.359 0.000 1.061 185 Q CA -0.203 55.423 55.803 -0.296 0.000 0.896 185 Q CB 0.085 28.727 28.738 -0.161 0.000 1.233 185 Q HN 0.353 nan 8.270 nan 0.000 0.506 186 W N 3.210 124.514 121.300 0.006 0.000 2.304 186 W HA 0.326 4.985 4.660 -0.001 0.000 0.313 186 W C 0.499 177.023 176.519 0.007 0.000 1.323 186 W CA -0.252 57.109 57.345 0.026 0.000 1.223 186 W CB 0.854 30.345 29.460 0.053 0.000 1.237 186 W HN 0.543 nan 8.180 nan 0.000 0.535 187 T N -0.749 113.937 114.554 0.221 0.000 2.916 187 T HA 0.408 4.758 4.350 -0.000 0.000 0.292 187 T C 0.546 175.331 174.700 0.141 0.000 1.064 187 T CA -1.115 61.064 62.100 0.132 0.000 1.011 187 T CB 2.120 71.023 68.868 0.059 0.000 1.152 187 T HN 0.438 nan 8.240 nan 0.000 0.510 188 K N 0.205 120.660 120.400 0.093 0.000 2.305 188 K HA 0.077 4.397 4.320 -0.000 0.000 0.199 188 K C 0.304 176.942 176.600 0.064 0.000 1.047 188 K CA 1.015 57.347 56.287 0.076 0.000 0.976 188 K CB -0.008 32.518 32.500 0.044 0.000 0.765 188 K HN 0.791 nan 8.250 nan 0.000 0.474 189 D N -1.297 119.136 120.400 0.055 0.000 2.607 189 D HA -0.017 4.622 4.640 -0.000 0.000 0.253 189 D C 0.671 177.000 176.300 0.048 0.000 1.171 189 D CA -0.422 53.604 54.000 0.044 0.000 1.084 189 D CB -0.130 40.686 40.800 0.026 0.000 1.203 189 D HN -0.102 nan 8.370 nan 0.000 0.629 190 T N -3.957 110.618 114.554 0.034 0.000 3.206 190 T HA 0.114 4.464 4.350 -0.000 0.000 0.253 190 T C 1.220 175.924 174.700 0.007 0.000 1.042 190 T CA 0.446 62.562 62.100 0.027 0.000 0.931 190 T CB -1.103 67.781 68.868 0.028 0.000 1.029 190 T HN 0.487 nan 8.240 nan 0.000 0.564 191 T N -2.062 112.495 114.554 0.005 0.000 3.055 191 T HA 0.376 4.726 4.350 -0.000 0.000 0.265 191 T C 1.254 175.937 174.700 -0.028 0.000 1.111 191 T CA 0.489 62.584 62.100 -0.009 0.000 1.118 191 T CB -0.090 68.775 68.868 -0.005 0.000 0.909 191 T HN 0.535 nan 8.240 nan 0.000 0.501 192 G N 0.412 109.191 108.800 -0.035 0.000 3.291 192 G HA2 0.519 4.479 3.960 -0.000 0.000 0.173 192 G HA3 0.519 4.479 3.960 -0.000 0.000 0.173 192 G C -1.093 173.743 174.900 -0.107 0.000 1.099 192 G CA -0.556 44.493 45.100 -0.085 0.000 0.794 192 G HN 0.202 nan 8.290 nan 0.000 0.651 193 T N 1.244 115.674 114.554 -0.206 0.000 2.744 193 T HA 0.353 4.703 4.350 -0.000 0.000 0.291 193 T C -0.086 174.622 174.700 0.013 0.000 0.957 193 T CA -0.176 61.791 62.100 -0.222 0.000 1.002 193 T CB 0.926 69.413 68.868 -0.635 0.000 0.919 193 T HN 0.422 nan 8.240 nan 0.000 0.468 194 N N 2.716 121.483 118.700 0.113 0.000 2.420 194 N HA 0.114 4.854 4.740 -0.000 0.000 0.262 194 N C 1.030 176.752 175.510 0.352 0.000 1.144 194 N CA -0.426 52.748 53.050 0.206 0.000 0.952 194 N CB 0.535 39.108 38.487 0.144 0.000 1.081 194 N HN 0.442 nan 8.380 nan 0.000 0.480 195 L N 5.544 127.018 121.223 0.418 0.000 2.017 195 L HA -0.011 4.329 4.340 -0.000 0.000 0.208 195 L C 1.660 178.598 176.870 0.114 0.000 1.073 195 L CA 1.719 56.736 54.840 0.295 0.000 0.745 195 L CB -0.996 41.144 42.059 0.135 0.000 0.894 195 L HN 0.747 nan 8.230 nan 0.000 0.432 196 F N -0.195 119.758 119.950 0.006 0.000 2.069 196 F HA -0.246 4.280 4.527 -0.001 0.000 0.298 196 F C 2.025 177.780 175.800 -0.076 0.000 1.113 196 F CA 2.024 59.984 58.000 -0.068 0.000 1.214 196 F CB -0.609 38.329 39.000 -0.103 0.000 0.978 196 F HN 0.078 nan 8.300 nan 0.000 0.474 197 L N -0.402 120.573 121.223 -0.413 0.000 2.017 197 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 197 L C 2.418 179.136 176.870 -0.252 0.000 1.073 197 L CA 1.206 55.720 54.840 -0.543 0.000 0.745 197 L CB -0.995 40.942 42.059 -0.203 0.000 0.894 197 L HN 0.067 nan 8.230 nan 0.000 0.432 198 V N -0.046 119.875 119.914 0.011 0.000 2.453 198 V HA -0.211 3.909 4.120 -0.000 0.000 0.247 198 V C 2.717 178.945 176.094 0.223 0.000 1.048 198 V CA 1.620 64.025 62.300 0.175 0.000 1.049 198 V CB -0.713 31.371 31.823 0.435 0.000 0.672 198 V HN 0.455 nan 8.190 nan 0.000 0.457 199 A N 0.091 123.011 122.820 0.167 0.000 1.930 199 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 199 A C 2.426 180.047 177.584 0.061 0.000 1.175 199 A CA 1.913 54.070 52.037 0.200 0.000 0.627 199 A CB -0.691 18.274 19.000 -0.058 0.000 0.815 199 A HN 0.544 nan 8.150 nan 0.000 0.443 200 A N -0.809 121.912 122.820 -0.164 0.000 1.902 200 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 200 A C 2.014 179.732 177.584 0.224 0.000 1.181 200 A CA 2.094 54.080 52.037 -0.086 0.000 0.623 200 A CB -0.886 17.773 19.000 -0.568 0.000 0.818 200 A HN 0.807 nan 8.150 nan 0.000 0.443 201 H N -0.380 118.707 119.070 0.028 0.000 2.326 201 H HA -0.079 4.477 4.556 -0.001 0.000 0.301 201 H C 1.964 177.276 175.328 -0.027 0.000 1.081 201 H CA 1.798 57.879 56.048 0.055 0.000 1.334 201 H CB 0.077 29.852 29.762 0.022 0.000 1.385 201 H HN 0.376 nan 8.280 nan 0.000 0.504 202 E N 0.530 120.827 120.200 0.163 0.000 2.110 202 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 202 E C 2.508 179.128 176.600 0.033 0.000 0.988 202 E CA 1.054 57.514 56.400 0.100 0.000 0.804 202 E CB -0.191 29.534 29.700 0.042 0.000 0.745 202 E HN 0.626 nan 8.360 nan 0.000 0.458 203 I N 0.990 121.593 120.570 0.055 0.000 2.361 203 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 203 I C 2.441 178.414 176.117 -0.241 0.000 1.133 203 I CA 1.135 62.423 61.300 -0.020 0.000 1.413 203 I CB -0.542 37.468 38.000 0.016 0.000 1.073 203 I HN 0.111 nan 8.210 nan 0.000 0.424 204 G N 0.353 108.963 108.800 -0.316 0.000 2.476 204 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.218 204 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.218 204 G C 1.487 176.196 174.900 -0.319 0.000 1.164 204 G CA 0.862 45.564 45.100 -0.664 0.000 0.768 204 G HN 0.352 nan 8.290 nan 0.000 0.560 205 H N 0.894 119.898 119.070 -0.110 0.000 2.319 205 H HA -0.025 4.531 4.556 -0.001 0.000 0.299 205 H C 3.043 178.440 175.328 0.114 0.000 1.092 205 H CA 1.412 57.514 56.048 0.090 0.000 1.302 205 H CB -0.716 29.100 29.762 0.091 0.000 1.373 205 H HN 0.283 nan 8.280 nan 0.000 0.497 206 S N 0.445 116.254 115.700 0.182 0.000 2.440 206 S HA -0.084 4.386 4.470 -0.000 0.000 0.240 206 S C 2.168 176.973 174.600 0.342 0.000 1.014 206 S CA 0.730 59.059 58.200 0.215 0.000 0.980 206 S CB -0.144 63.175 63.200 0.199 0.000 0.775 206 S HN 0.292 nan 8.310 nan 0.000 0.499 207 L N -0.254 121.093 121.223 0.207 0.000 2.585 207 L HA 0.275 4.615 4.340 -0.000 0.000 0.226 207 L C 1.588 178.636 176.870 0.296 0.000 1.113 207 L CA 0.431 55.456 54.840 0.308 0.000 0.876 207 L CB 0.059 42.116 42.059 -0.004 0.000 1.072 207 L HN 0.489 nan 8.230 nan 0.000 0.468 208 G N 0.299 109.241 108.800 0.236 0.000 2.159 208 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.170 208 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.170 208 G C -0.044 175.037 174.900 0.301 0.000 1.007 208 G CA -0.602 44.691 45.100 0.323 0.000 0.672 208 G HN 0.111 nan 8.290 nan 0.000 0.507 209 L N 0.808 122.117 121.223 0.143 0.000 2.289 209 L HA 0.716 5.055 4.340 -0.000 0.000 0.285 209 L C 0.820 177.624 176.870 -0.109 0.000 1.049 209 L CA -1.099 53.732 54.840 -0.015 0.000 0.804 209 L CB 0.973 42.977 42.059 -0.093 0.000 1.195 209 L HN 0.126 nan 8.230 nan 0.000 0.428 210 F N 2.150 121.761 119.950 -0.565 0.000 2.272 210 F HA 0.335 4.861 4.527 -0.001 0.000 0.316 210 F C 0.600 176.268 175.800 -0.220 0.000 1.068 210 F CA -0.647 56.920 58.000 -0.722 0.000 1.114 210 F CB 0.471 38.894 39.000 -0.963 0.000 1.611 210 F HN 0.336 nan 8.300 nan 0.000 0.519 211 H N 0.128 118.617 119.070 -0.969 0.000 2.652 211 H HA 0.290 4.845 4.556 -0.001 0.000 0.349 211 H C -0.241 174.928 175.328 -0.265 0.000 1.099 211 H CA -0.223 55.510 56.048 -0.525 0.000 1.417 211 H CB 1.029 30.373 29.762 -0.697 0.000 1.457 211 H HN 0.437 nan 8.280 nan 0.000 0.568 212 S N 1.283 117.047 115.700 0.107 0.000 2.672 212 S HA 0.408 4.878 4.470 -0.000 0.000 0.276 212 S C 0.996 175.706 174.600 0.184 0.000 1.207 212 S CA -0.197 58.094 58.200 0.151 0.000 1.002 212 S CB 0.996 64.330 63.200 0.224 0.000 0.998 212 S HN 0.767 nan 8.310 nan 0.000 0.542 213 A N 2.681 125.597 122.820 0.160 0.000 2.195 213 A HA 0.241 4.561 4.320 -0.000 0.000 0.210 213 A C 0.861 178.557 177.584 0.187 0.000 1.165 213 A CA -0.063 52.088 52.037 0.191 0.000 0.806 213 A CB -0.402 18.651 19.000 0.087 0.000 0.847 213 A HN 0.737 nan 8.150 nan 0.000 0.482 214 N N 1.425 120.201 118.700 0.127 0.000 2.420 214 N HA 0.009 4.749 4.740 -0.000 0.000 0.262 214 N C 1.295 176.672 175.510 -0.222 0.000 1.144 214 N CA 0.958 54.002 53.050 -0.010 0.000 0.952 214 N CB 1.039 39.546 38.487 0.032 0.000 1.081 214 N HN 0.322 nan 8.380 nan 0.000 0.480 215 T N 0.563 114.801 114.554 -0.526 0.000 3.025 215 T HA -0.053 4.296 4.350 -0.000 0.000 0.270 215 T C 0.721 175.154 174.700 -0.445 0.000 1.126 215 T CA 1.021 62.543 62.100 -0.963 0.000 1.105 215 T CB 0.065 68.524 68.868 -0.681 0.000 0.884 215 T HN 0.431 nan 8.240 nan 0.000 0.522 216 E N 1.051 121.129 120.200 -0.203 0.000 2.472 216 E HA 0.433 4.783 4.350 -0.000 0.000 0.196 216 E C 0.958 177.556 176.600 -0.004 0.000 1.033 216 E CA 0.150 56.499 56.400 -0.085 0.000 0.886 216 E CB 0.137 29.796 29.700 -0.067 0.000 0.944 216 E HN 0.738 nan 8.360 nan 0.000 0.492 217 A N 1.363 124.205 122.820 0.037 0.000 2.407 217 A HA 0.133 4.452 4.320 -0.000 0.000 0.248 217 A C 1.248 178.961 177.584 0.214 0.000 1.082 217 A CA -0.321 51.793 52.037 0.129 0.000 0.785 217 A CB 0.357 19.462 19.000 0.175 0.000 1.020 217 A HN 0.179 nan 8.150 nan 0.000 0.489 218 L N 2.116 123.477 121.223 0.231 0.000 2.079 218 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 218 L C 1.807 178.915 176.870 0.397 0.000 1.081 218 L CA 1.996 57.026 54.840 0.317 0.000 0.752 218 L CB -0.409 41.829 42.059 0.299 0.000 0.896 218 L HN 0.688 nan 8.230 nan 0.000 0.433 219 M N -1.403 118.387 119.600 0.317 0.000 2.618 219 M HA 0.015 4.495 4.480 -0.000 0.000 0.240 219 M C 0.127 176.645 176.300 0.362 0.000 1.123 219 M CA -0.127 55.321 55.300 0.247 0.000 1.060 219 M CB -1.496 31.173 32.600 0.116 0.000 1.535 219 M HN 0.173 nan 8.290 nan 0.000 0.507 220 Y N 2.609 123.019 120.300 0.184 0.000 2.497 220 Y HA 0.080 4.630 4.550 -0.001 0.000 0.334 220 Y C -1.386 174.523 175.900 0.014 0.000 1.199 220 Y CA -1.376 56.763 58.100 0.064 0.000 1.425 220 Y CB 0.384 38.865 38.460 0.036 0.000 1.291 220 Y HN 0.025 nan 8.280 nan 0.000 0.562 221 P HA -0.203 nan 4.420 nan 0.000 0.217 221 P C -0.003 177.095 177.300 -0.336 0.000 1.148 221 P CA 1.496 64.223 63.100 -0.621 0.000 0.834 221 P CB 0.213 31.431 31.700 -0.804 0.000 0.783 230 T N -0.887 113.709 114.554 0.070 0.000 3.007 230 T HA -0.157 4.193 4.350 -0.000 0.000 0.270 230 T C 1.506 176.245 174.700 0.065 0.000 1.107 230 T CA 1.306 63.436 62.100 0.051 0.000 1.118 230 T CB -0.319 68.564 68.868 0.026 0.000 0.889 230 T HN 0.518 nan 8.240 nan 0.000 0.506 231 R N -0.484 120.067 120.500 0.086 0.000 2.359 231 R HA 0.324 4.664 4.340 -0.000 0.000 0.231 231 R C 0.231 176.584 176.300 0.089 0.000 0.913 231 R CA -0.711 55.428 56.100 0.065 0.000 1.075 231 R CB -0.586 29.741 30.300 0.044 0.000 1.087 231 R HN 0.363 nan 8.270 nan 0.000 0.515 232 F N 2.742 122.713 119.950 0.034 0.000 2.538 232 F HA 0.213 4.740 4.527 0.001 0.000 0.371 232 F C -0.006 175.813 175.800 0.032 0.000 1.087 232 F CA -0.103 57.932 58.000 0.058 0.000 1.250 232 F CB 0.532 39.618 39.000 0.144 0.000 1.110 232 F HN 0.002 nan 8.300 nan 0.000 0.570 233 R N 6.241 126.019 120.500 -1.202 0.000 2.535 233 R HA 0.396 4.735 4.340 -0.000 0.000 0.274 233 R C -1.839 173.822 176.300 -1.064 0.000 1.090 233 R CA -1.146 54.414 56.100 -0.900 0.000 0.930 233 R CB 1.268 31.337 30.300 -0.384 0.000 1.223 233 R HN 0.724 nan 8.270 nan 0.000 0.441 234 L N 3.462 124.231 121.223 -0.756 0.000 2.540 234 L HA 0.099 4.439 4.340 -0.000 0.000 0.276 234 L C 0.017 176.732 176.870 -0.258 0.000 1.212 234 L CA 0.896 55.482 54.840 -0.424 0.000 0.893 234 L CB 0.904 42.782 42.059 -0.301 0.000 1.138 234 L HN 0.762 nan 8.230 nan 0.000 0.491 235 S N 3.344 118.956 115.700 -0.147 0.000 2.614 235 S HA 0.189 4.659 4.470 -0.000 0.000 0.265 235 S C 0.766 175.350 174.600 -0.027 0.000 1.303 235 S CA -0.345 57.810 58.200 -0.076 0.000 1.000 235 S CB 0.762 63.951 63.200 -0.019 0.000 0.935 235 S HN 0.740 nan 8.310 nan 0.000 0.551 236 Q N 0.245 120.040 119.800 -0.008 0.000 2.170 236 Q HA -0.183 4.157 4.340 -0.000 0.000 0.203 236 Q C 1.458 177.499 176.000 0.070 0.000 0.976 236 Q CA 1.821 57.637 55.803 0.022 0.000 0.858 236 Q CB -0.372 28.380 28.738 0.023 0.000 0.907 236 Q HN 0.938 nan 8.270 nan 0.000 0.433 237 D N 0.926 121.385 120.400 0.098 0.000 2.117 237 D HA -0.184 4.456 4.640 -0.000 0.000 0.197 237 D C 1.367 177.778 176.300 0.185 0.000 0.987 237 D CA 1.337 55.449 54.000 0.186 0.000 0.829 237 D CB 0.079 40.988 40.800 0.181 0.000 0.961 237 D HN 0.143 nan 8.370 nan 0.000 0.460 238 D N -0.168 120.321 120.400 0.147 0.000 2.144 238 D HA -0.121 4.519 4.640 -0.000 0.000 0.199 238 D C 2.294 178.694 176.300 0.167 0.000 0.984 238 D CA 0.723 54.841 54.000 0.197 0.000 0.834 238 D CB -0.063 40.854 40.800 0.195 0.000 0.955 238 D HN 0.412 nan 8.370 nan 0.000 0.465 239 I N 1.415 122.036 120.570 0.086 0.000 2.252 239 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 239 I C 2.062 178.179 176.117 -0.001 0.000 1.102 239 I CA 0.665 62.007 61.300 0.070 0.000 1.385 239 I CB -0.247 37.774 38.000 0.035 0.000 1.064 239 I HN -0.113 nan 8.210 nan 0.000 0.414 240 N N 1.306 119.987 118.700 -0.031 0.000 2.069 240 N HA -0.148 4.591 4.740 -0.000 0.000 0.191 240 N C 1.898 177.068 175.510 -0.568 0.000 1.031 240 N CA 1.790 54.774 53.050 -0.110 0.000 0.852 240 N CB -0.835 37.719 38.487 0.112 0.000 1.018 240 N HN 0.441 nan 8.380 nan 0.000 0.423 241 G N 0.600 108.872 108.800 -0.880 0.000 2.394 241 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 241 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 241 G C 1.581 176.133 174.900 -0.580 0.000 1.165 241 G CA 0.259 44.427 45.100 -1.553 0.000 0.784 241 G HN 0.251 nan 8.290 nan 0.000 0.535 242 I N 0.544 121.011 120.570 -0.172 0.000 2.394 242 I HA -0.051 4.118 4.170 -0.000 0.000 0.251 242 I C 2.703 178.849 176.117 0.047 0.000 1.136 242 I CA 1.088 62.407 61.300 0.032 0.000 1.425 242 I CB -0.108 38.071 38.000 0.299 0.000 1.079 242 I HN 0.212 nan 8.210 nan 0.000 0.425 243 Q N -0.611 119.182 119.800 -0.011 0.000 2.297 243 Q HA -0.120 4.219 4.340 -0.000 0.000 0.204 243 Q C 2.290 178.254 176.000 -0.061 0.000 0.962 243 Q CA 1.381 57.191 55.803 0.012 0.000 0.879 243 Q CB -0.175 28.575 28.738 0.020 0.000 0.947 243 Q HN 0.665 nan 8.270 nan 0.000 0.462 244 S N 0.282 115.880 115.700 -0.170 0.000 2.419 244 S HA -0.093 4.376 4.470 -0.000 0.000 0.233 244 S C 1.811 176.320 174.600 -0.152 0.000 1.016 244 S CA 0.768 58.890 58.200 -0.131 0.000 0.974 244 S CB -0.193 62.926 63.200 -0.134 0.000 0.786 244 S HN 0.296 nan 8.310 nan 0.000 0.492 245 L N -1.661 119.403 121.223 -0.264 0.000 2.221 245 L HA 0.242 4.582 4.340 -0.000 0.000 0.202 245 L C 1.728 178.224 176.870 -0.624 0.000 1.074 245 L CA 0.883 55.408 54.840 -0.524 0.000 0.795 245 L CB -0.222 41.327 42.059 -0.851 0.000 0.960 245 L HN 0.305 nan 8.230 nan 0.000 0.458 246 Y N -0.607 119.703 120.300 0.017 0.000 2.471 246 Y HA 0.463 5.013 4.550 0.000 0.000 0.249 246 Y C 1.211 177.128 175.900 0.028 0.000 1.116 246 Y CA 0.016 58.135 58.100 0.031 0.000 1.240 246 Y CB 0.771 39.257 38.460 0.044 0.000 1.251 246 Y HN 0.139 nan 8.280 nan 0.000 0.527 247 G N 1.738 110.610 108.800 0.120 0.000 2.795 247 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.664 247 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.664 247 G C -2.983 171.978 174.900 0.102 0.000 1.381 247 G CA -0.931 44.222 45.100 0.087 0.000 0.853 247 G HN -0.003 nan 8.290 nan 0.000 0.545 248 P HA 0.441 nan 4.420 nan 0.000 0.278 248 P C -2.658 174.683 177.300 0.069 0.000 1.266 248 P CA -1.394 61.749 63.100 0.071 0.000 0.807 248 P CB 0.519 32.250 31.700 0.051 0.000 1.094 249 P HA 0.201 nan 4.420 nan 0.000 0.269 249 P C -2.138 175.188 177.300 0.043 0.000 1.209 249 P CA -0.964 62.169 63.100 0.055 0.000 0.776 249 P CB -1.262 30.469 31.700 0.051 0.000 0.876 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P CA 0.000 63.119 63.100 0.031 0.000 0.800 250 P CB 0.000 31.716 31.700 0.027 0.000 0.726