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 2wnv_1_A DATA FIRST_RESID 90 DATA SEQUENCE QPRPAFSAIR RNPPXXGNVV IFDTVITNQE EPYQNHSGRF VCTVPGYYYF DATA SEQUENCE TFQVLSQWEI cLSIVSSSRG QVRRSLGFcD TTNKGLFQVV SGGMVLQLQQ DATA SEQUENCE GDQVWVEKDP KKGHIYQGSE ADSVFSGFLI FPSA 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 90 Q HA 0.000 nan 4.340 nan 0.000 0.214 90 Q C 0.000 176.027 176.000 0.045 0.000 1.003 90 Q CA 0.000 55.825 55.803 0.036 0.000 1.022 90 Q CB 0.000 28.755 28.738 0.029 0.000 1.108 91 P HA 0.673 nan 4.420 nan 0.000 0.271 91 P C -0.058 177.286 177.300 0.073 0.000 1.216 91 P CA 0.144 63.287 63.100 0.073 0.000 0.771 91 P CB 0.888 32.641 31.700 0.088 0.000 0.864 92 R N 2.311 122.863 120.500 0.086 0.000 2.795 92 R HA 0.412 4.733 4.340 -0.032 0.000 0.320 92 R C -2.721 173.660 176.300 0.136 0.000 1.223 92 R CA -1.338 54.814 56.100 0.086 0.000 1.305 92 R CB -0.666 29.670 30.300 0.059 0.000 1.318 92 R HN 0.472 nan 8.270 nan 0.000 0.636 93 P HA 0.542 nan 4.420 nan 0.000 0.276 93 P C -0.827 176.683 177.300 0.350 0.000 1.253 93 P CA -0.067 63.220 63.100 0.310 0.000 0.766 93 P CB 1.701 33.675 31.700 0.456 0.000 0.845 94 A N 3.881 126.905 122.820 0.340 0.000 2.555 94 A HA 0.748 5.049 4.320 -0.032 0.000 0.297 94 A C -1.451 176.325 177.584 0.321 0.000 1.060 94 A CA -0.562 51.652 52.037 0.295 0.000 0.710 94 A CB 0.803 19.896 19.000 0.156 0.000 1.282 94 A HN 0.480 nan 8.150 nan 0.000 0.399 95 F N -0.241 119.750 119.950 0.069 0.000 2.645 95 F HA 0.905 5.411 4.527 -0.036 0.000 0.310 95 F C -0.606 175.119 175.800 -0.125 0.000 1.102 95 F CA -0.678 57.316 58.000 -0.011 0.000 0.952 95 F CB 1.611 40.617 39.000 0.011 0.000 1.326 95 F HN 0.443 nan 8.300 nan 0.000 0.456 96 S N 1.302 116.924 115.700 -0.130 0.000 2.548 96 S HA 0.910 5.361 4.470 -0.032 0.000 0.276 96 S C -1.169 173.413 174.600 -0.031 0.000 1.129 96 S CA -0.469 57.585 58.200 -0.244 0.000 0.931 96 S CB 1.657 64.759 63.200 -0.163 0.000 1.068 96 S HN 1.122 nan 8.310 nan 0.000 0.480 97 A N 2.579 125.349 122.820 -0.084 0.000 2.475 97 A HA 0.937 5.238 4.320 -0.032 0.000 0.301 97 A C -0.703 176.979 177.584 0.164 0.000 1.059 97 A CA -0.850 51.214 52.037 0.046 0.000 0.710 97 A CB 0.929 19.905 19.000 -0.040 0.000 1.288 97 A HN 0.935 nan 8.150 nan 0.000 0.408 98 I N -1.584 119.159 120.570 0.287 0.000 3.206 98 I HA 0.744 4.895 4.170 -0.032 0.000 0.313 98 I C -0.575 175.759 176.117 0.362 0.000 1.103 98 I CA -1.307 60.211 61.300 0.364 0.000 0.985 98 I CB 1.840 39.963 38.000 0.206 0.000 1.240 98 I HN 0.482 nan 8.210 nan 0.000 0.464 99 R N 2.343 123.001 120.500 0.263 0.000 2.265 99 R HA 0.511 4.832 4.340 -0.032 0.000 0.319 99 R C -0.265 176.084 176.300 0.082 0.000 1.006 99 R CA -0.649 55.512 56.100 0.102 0.000 0.880 99 R CB 1.818 32.111 30.300 -0.011 0.000 1.077 99 R HN 0.709 nan 8.270 nan 0.000 0.454 100 R N 0.925 121.461 120.500 0.059 0.000 3.749 100 R HA 0.187 4.507 4.340 -0.032 0.000 0.142 100 R C -0.104 176.205 176.300 0.014 0.000 0.750 100 R CA 0.192 56.318 56.100 0.044 0.000 1.004 100 R CB 0.217 30.555 30.300 0.063 0.000 1.509 100 R HN 0.455 nan 8.270 nan 0.000 0.494 101 N N 2.442 121.155 118.700 0.022 0.000 2.813 101 N HA 0.266 4.987 4.740 -0.032 0.000 0.282 101 N C -2.611 172.901 175.510 0.003 0.000 1.748 101 N CA -0.972 52.082 53.050 0.007 0.000 0.860 101 N CB 1.924 40.420 38.487 0.016 0.000 1.204 101 N HN 0.106 nan 8.380 nan 0.000 0.490 102 P HA 0.353 nan 4.420 nan 0.000 0.279 102 P C -2.445 174.835 177.300 -0.034 0.000 1.239 102 P CA -0.851 62.231 63.100 -0.029 0.000 0.789 102 P CB 1.033 32.684 31.700 -0.081 0.000 0.933 107 N N -1.012 117.681 118.700 -0.011 0.000 2.254 107 N HA 0.112 4.833 4.740 -0.032 0.000 0.190 107 N C 0.678 176.206 175.510 0.030 0.000 1.107 107 N CA 0.148 53.203 53.050 0.009 0.000 0.869 107 N CB 1.140 39.644 38.487 0.029 0.000 0.983 107 N HN 0.268 nan 8.380 nan 0.000 0.487 108 V N 2.006 121.928 119.914 0.015 0.000 2.508 108 V HA 0.092 4.192 4.120 -0.032 0.000 0.281 108 V C 0.493 176.583 176.094 -0.007 0.000 1.041 108 V CA -0.433 61.892 62.300 0.041 0.000 1.016 108 V CB 1.442 33.203 31.823 -0.105 0.000 0.984 108 V HN -0.145 nan 8.190 nan 0.000 0.478 109 V N 7.263 127.179 119.914 0.003 0.000 2.389 109 V HA 0.288 4.389 4.120 -0.032 0.000 0.264 109 V C 0.224 176.255 176.094 -0.106 0.000 1.049 109 V CA -0.113 62.106 62.300 -0.136 0.000 0.932 109 V CB 0.622 32.308 31.823 -0.227 0.000 1.011 109 V HN 0.609 nan 8.190 nan 0.000 0.475 110 I N 5.761 126.245 120.570 -0.143 0.000 2.325 110 I HA 0.312 4.463 4.170 -0.032 0.000 0.291 110 I C -0.497 175.572 176.117 -0.080 0.000 1.019 110 I CA -0.012 61.290 61.300 0.003 0.000 1.302 110 I CB 0.658 38.656 38.000 -0.004 0.000 1.401 110 I HN 0.419 nan 8.210 nan 0.000 0.485 111 F N 5.192 125.312 119.950 0.283 0.000 2.334 111 F HA 0.154 4.659 4.527 -0.038 0.000 0.365 111 F C 1.498 177.481 175.800 0.304 0.000 1.124 111 F CA -0.780 57.387 58.000 0.278 0.000 1.166 111 F CB 0.316 39.505 39.000 0.314 0.000 1.355 111 F HN 0.534 nan 8.300 nan 0.000 0.532 112 D N -0.016 120.556 120.400 0.287 0.000 2.277 112 D HA -0.061 4.560 4.640 -0.032 0.000 0.208 112 D C 0.177 176.612 176.300 0.225 0.000 0.962 112 D CA 0.533 54.664 54.000 0.218 0.000 0.865 112 D CB 0.009 40.879 40.800 0.117 0.000 0.939 112 D HN 0.278 nan 8.370 nan 0.000 0.510 113 T N 1.521 116.215 114.554 0.233 0.000 2.756 113 T HA 0.357 4.688 4.350 -0.032 0.000 0.290 113 T C -0.181 174.644 174.700 0.207 0.000 0.985 113 T CA -0.565 61.647 62.100 0.187 0.000 0.955 113 T CB 2.327 71.279 68.868 0.141 0.000 0.930 113 T HN -0.150 nan 8.240 nan 0.000 0.451 114 V N 5.783 125.816 119.914 0.198 0.000 2.488 114 V HA 0.163 4.264 4.120 -0.032 0.000 0.277 114 V C 0.908 177.082 176.094 0.133 0.000 1.046 114 V CA -0.274 62.142 62.300 0.193 0.000 0.986 114 V CB 0.774 32.724 31.823 0.212 0.000 0.989 114 V HN 0.796 nan 8.190 nan 0.000 0.475 115 I N 2.946 123.583 120.570 0.111 0.000 2.556 115 I HA 0.129 4.279 4.170 -0.032 0.000 0.251 115 I C 0.911 177.073 176.117 0.074 0.000 1.105 115 I CA 1.121 62.466 61.300 0.076 0.000 1.436 115 I CB -0.219 37.810 38.000 0.049 0.000 1.139 115 I HN 0.583 nan 8.210 nan 0.000 0.438 116 T N 1.660 116.267 114.554 0.089 0.000 2.933 116 T HA 0.373 4.704 4.350 -0.032 0.000 0.305 116 T C -0.351 174.450 174.700 0.169 0.000 1.092 116 T CA -0.396 61.763 62.100 0.097 0.000 1.008 116 T CB 2.328 71.230 68.868 0.055 0.000 1.102 116 T HN -0.023 nan 8.240 nan 0.000 0.469 117 N N 2.055 120.858 118.700 0.172 0.000 2.635 117 N HA 0.118 4.839 4.740 -0.032 0.000 0.252 117 N C -0.975 174.637 175.510 0.171 0.000 1.589 117 N CA -0.415 52.768 53.050 0.223 0.000 0.828 117 N CB 0.779 39.393 38.487 0.213 0.000 1.403 117 N HN 0.516 nan 8.380 nan 0.000 0.518 118 Q N 1.390 121.289 119.800 0.165 0.000 2.289 118 Q HA 0.169 4.490 4.340 -0.032 0.000 0.273 118 Q C 0.124 176.207 176.000 0.140 0.000 1.029 118 Q CA 0.920 56.800 55.803 0.128 0.000 0.896 118 Q CB 0.374 29.177 28.738 0.109 0.000 1.182 118 Q HN 0.288 nan 8.270 nan 0.000 0.385 119 E N 2.685 122.945 120.200 0.101 0.000 4.028 119 E HA -0.258 4.072 4.350 -0.032 0.000 0.343 119 E C -0.413 176.223 176.600 0.059 0.000 0.700 119 E CA 0.998 57.447 56.400 0.082 0.000 1.288 119 E CB -1.472 28.288 29.700 0.101 0.000 1.677 119 E HN 0.876 nan 8.360 nan 0.000 0.424 120 E N -1.212 119.033 120.200 0.074 0.000 2.360 120 E HA -0.201 4.130 4.350 -0.032 0.000 0.238 120 E C -1.420 175.167 176.600 -0.022 0.000 1.186 120 E CA 1.173 57.601 56.400 0.047 0.000 0.719 120 E CB -0.848 28.870 29.700 0.029 0.000 1.236 120 E HN 0.420 nan 8.360 nan 0.000 0.386 121 P HA -0.150 nan 4.420 nan 0.000 0.225 121 P C 0.249 177.349 177.300 -0.332 0.000 1.156 121 P CA 0.868 63.809 63.100 -0.264 0.000 0.787 121 P CB 0.106 31.607 31.700 -0.331 0.000 0.802 122 Y N 1.719 121.826 120.300 -0.321 0.000 2.308 122 Y HA 0.305 4.834 4.550 -0.036 0.000 0.329 122 Y C 0.137 175.895 175.900 -0.237 0.000 1.111 122 Y CA -0.553 57.296 58.100 -0.418 0.000 1.179 122 Y CB 0.819 38.812 38.460 -0.779 0.000 1.201 122 Y HN -0.156 nan 8.280 nan 0.000 0.483 123 Q N 5.674 124.826 119.800 -1.080 0.000 2.398 123 Q HA 0.139 4.459 4.340 -0.032 0.000 0.251 123 Q C 0.617 175.930 176.000 -1.146 0.000 0.999 123 Q CA -0.620 54.631 55.803 -0.921 0.000 0.874 123 Q CB 0.757 28.973 28.738 -0.870 0.000 1.215 123 Q HN 0.823 nan 8.270 nan 0.000 0.470 124 N N 2.155 120.523 118.700 -0.553 0.000 2.453 124 N HA -0.218 4.503 4.740 -0.032 0.000 0.183 124 N C 1.055 176.509 175.510 -0.093 0.000 1.041 124 N CA 1.465 54.438 53.050 -0.129 0.000 0.900 124 N CB -0.052 38.535 38.487 0.166 0.000 0.961 124 N HN 0.716 nan 8.380 nan 0.000 0.443 125 H N -1.030 117.979 119.070 -0.101 0.000 2.512 125 H HA 0.243 4.780 4.556 -0.031 0.000 0.279 125 H C 1.748 177.022 175.328 -0.091 0.000 0.999 125 H CA 1.077 57.082 56.048 -0.072 0.000 1.283 125 H CB -0.112 29.604 29.762 -0.076 0.000 1.421 125 H HN 0.361 nan 8.280 nan 0.000 0.554 126 S N -1.592 113.831 115.700 -0.462 0.000 2.589 126 S HA 0.324 4.774 4.470 -0.032 0.000 0.235 126 S C 1.804 176.279 174.600 -0.209 0.000 1.051 126 S CA 0.094 58.118 58.200 -0.295 0.000 0.978 126 S CB 0.260 63.243 63.200 -0.361 0.000 0.929 126 S HN 0.791 nan 8.310 nan 0.000 0.523 127 G N 1.602 110.288 108.800 -0.190 0.000 2.159 127 G HA2 -0.254 3.687 3.960 -0.032 0.000 0.256 127 G HA3 -0.254 3.687 3.960 -0.032 0.000 0.256 127 G C -0.015 175.043 174.900 0.262 0.000 0.977 127 G CA 0.048 45.254 45.100 0.177 0.000 0.652 127 G HN 0.619 nan 8.290 nan 0.000 0.531 128 R N -0.549 119.885 120.500 -0.111 0.000 2.346 128 R HA 0.598 4.919 4.340 -0.032 0.000 0.311 128 R C -0.298 176.003 176.300 0.002 0.000 0.983 128 R CA -0.837 55.299 56.100 0.059 0.000 0.880 128 R CB 1.161 31.394 30.300 -0.112 0.000 1.100 128 R HN 0.207 nan 8.270 nan 0.000 0.453 129 F N 3.200 123.214 119.950 0.107 0.000 2.396 129 F HA 0.359 4.866 4.527 -0.034 0.000 0.343 129 F C -0.595 175.197 175.800 -0.015 0.000 1.104 129 F CA -0.536 57.453 58.000 -0.019 0.000 1.161 129 F CB 0.943 39.984 39.000 0.068 0.000 1.146 129 F HN 0.097 nan 8.300 nan 0.000 0.522 130 V N 6.683 126.117 119.914 -0.800 0.000 2.417 130 V HA 0.179 4.280 4.120 -0.032 0.000 0.291 130 V C -0.452 175.122 176.094 -0.865 0.000 1.024 130 V CA -1.066 60.893 62.300 -0.568 0.000 0.861 130 V CB 1.257 32.880 31.823 -0.334 0.000 0.985 130 V HN 1.019 nan 8.190 nan 0.000 0.436 131 C N 4.556 123.628 119.300 -0.379 0.000 2.566 131 C HA 0.386 4.827 4.460 -0.032 0.000 0.393 131 C C 1.668 176.605 174.990 -0.089 0.000 1.309 131 C CA 0.421 59.335 59.018 -0.173 0.000 1.801 131 C CB -0.135 27.628 27.740 0.038 0.000 2.493 131 C HN 1.046 nan 8.230 nan 0.000 0.575 132 T N 3.767 118.302 114.554 -0.031 0.000 3.045 132 T HA 0.078 4.409 4.350 -0.032 0.000 0.239 132 T C 0.394 175.152 174.700 0.097 0.000 1.008 132 T CA 0.445 62.557 62.100 0.021 0.000 1.143 132 T CB 0.084 68.957 68.868 0.009 0.000 0.894 132 T HN 0.559 nan 8.240 nan 0.000 0.451 133 V N 4.881 124.909 119.914 0.189 0.000 2.368 133 V HA 0.293 4.394 4.120 -0.032 0.000 0.266 133 V C -2.463 173.798 176.094 0.278 0.000 1.045 133 V CA -2.160 60.267 62.300 0.211 0.000 0.899 133 V CB 0.613 32.565 31.823 0.215 0.000 1.006 133 V HN 0.209 nan 8.190 nan 0.000 0.470 134 P HA 0.479 nan 4.420 nan 0.000 0.268 134 P C 0.434 177.816 177.300 0.137 0.000 1.205 134 P CA 0.608 63.806 63.100 0.163 0.000 0.771 134 P CB 0.918 32.670 31.700 0.087 0.000 0.858 135 G N 1.138 109.997 108.800 0.098 0.000 2.351 135 G HA2 0.191 4.132 3.960 -0.032 0.000 0.279 135 G HA3 0.191 4.132 3.960 -0.032 0.000 0.279 135 G C -2.002 172.747 174.900 -0.252 0.000 1.297 135 G CA -0.697 44.336 45.100 -0.113 0.000 0.886 135 G HN 0.238 nan 8.290 nan 0.000 0.493 136 Y N 0.227 120.257 120.300 -0.450 0.000 2.326 136 Y HA 0.686 5.217 4.550 -0.032 0.000 0.337 136 Y C -0.253 175.400 175.900 -0.413 0.000 1.023 136 Y CA -0.093 57.771 58.100 -0.394 0.000 1.143 136 Y CB 1.314 39.339 38.460 -0.725 0.000 1.183 136 Y HN 0.460 nan 8.280 nan 0.000 0.485 137 Y N 1.698 121.943 120.300 -0.091 0.000 2.524 137 Y HA 0.372 4.903 4.550 -0.031 0.000 0.344 137 Y C -0.942 174.736 175.900 -0.370 0.000 1.012 137 Y CA -1.437 56.484 58.100 -0.299 0.000 1.068 137 Y CB 1.403 39.588 38.460 -0.458 0.000 1.249 137 Y HN 0.492 nan 8.280 nan 0.000 0.468 138 Y N 2.617 122.483 120.300 -0.724 0.000 2.341 138 Y HA 0.597 5.131 4.550 -0.027 0.000 0.337 138 Y C -1.673 173.561 175.900 -1.111 0.000 1.014 138 Y CA -1.633 55.990 58.100 -0.795 0.000 1.111 138 Y CB 0.555 38.470 38.460 -0.908 0.000 1.194 138 Y HN 0.454 nan 8.280 nan 0.000 0.462 139 F N 2.803 122.139 119.950 -1.025 0.000 2.532 139 F HA 0.657 5.171 4.527 -0.022 0.000 0.321 139 F C 0.084 175.397 175.800 -0.812 0.000 1.089 139 F CA -0.676 56.896 58.000 -0.713 0.000 0.926 139 F CB 2.504 41.330 39.000 -0.289 0.000 1.168 139 F HN 0.374 nan 8.300 nan 0.000 0.459 140 T N 2.853 117.257 114.554 -0.250 0.000 2.885 140 T HA 0.682 5.013 4.350 -0.032 0.000 0.322 140 T C -1.854 172.853 174.700 0.013 0.000 1.387 140 T CA -0.568 61.374 62.100 -0.263 0.000 1.041 140 T CB 0.887 69.600 68.868 -0.258 0.000 1.287 140 T HN 0.464 nan 8.240 nan 0.000 0.491 141 F N 1.163 121.082 119.950 -0.051 0.000 2.599 141 F HA 0.898 5.402 4.527 -0.038 0.000 0.311 141 F C -1.225 174.557 175.800 -0.030 0.000 1.076 141 F CA -1.151 56.840 58.000 -0.016 0.000 0.937 141 F CB 1.725 40.717 39.000 -0.013 0.000 1.282 141 F HN 0.378 nan 8.300 nan 0.000 0.460 142 Q N 2.091 122.046 119.800 0.259 0.000 2.337 142 Q HA 0.657 4.977 4.340 -0.032 0.000 0.260 142 Q C -1.505 174.664 176.000 0.280 0.000 0.982 142 Q CA -0.469 55.450 55.803 0.193 0.000 0.734 142 Q CB 2.494 31.269 28.738 0.061 0.000 1.272 142 Q HN 0.682 nan 8.270 nan 0.000 0.461 143 V N 2.439 122.551 119.914 0.330 0.000 2.604 143 V HA 0.474 4.574 4.120 -0.032 0.000 0.305 143 V C -0.939 175.262 176.094 0.178 0.000 1.043 143 V CA -0.953 61.506 62.300 0.265 0.000 0.888 143 V CB 1.897 33.862 31.823 0.237 0.000 0.995 143 V HN 0.614 nan 8.190 nan 0.000 0.429 144 L N 4.101 125.407 121.223 0.139 0.000 2.276 144 L HA 0.721 5.042 4.340 -0.032 0.000 0.286 144 L C 0.132 177.115 176.870 0.188 0.000 1.061 144 L CA 1.018 55.925 54.840 0.111 0.000 0.807 144 L CB 1.375 43.437 42.059 0.004 0.000 1.177 144 L HN 0.772 nan 8.230 nan 0.000 0.429 145 S N 2.811 118.647 115.700 0.226 0.000 2.632 145 S HA 0.548 4.998 4.470 -0.032 0.000 0.289 145 S C 0.035 174.817 174.600 0.304 0.000 1.115 145 S CA -0.406 57.997 58.200 0.339 0.000 0.889 145 S CB 1.710 65.086 63.200 0.293 0.000 1.116 145 S HN 0.779 nan 8.310 nan 0.000 0.486 146 Q N 0.209 120.175 119.800 0.276 0.000 2.185 146 Q HA 0.257 4.577 4.340 -0.032 0.000 0.234 146 Q C -0.348 175.131 176.000 -0.868 0.000 0.819 146 Q CA 0.002 55.576 55.803 -0.381 0.000 0.961 146 Q CB 0.915 29.321 28.738 -0.552 0.000 1.140 146 Q HN 0.786 nan 8.270 nan 0.000 0.492 147 W N 0.679 121.964 121.300 -0.025 0.000 4.478 147 W HA 0.304 4.942 4.660 -0.035 0.000 0.466 147 W C -0.103 176.438 176.519 0.036 0.000 3.462 147 W CA -0.451 56.851 57.345 -0.072 0.000 1.151 147 W CB 0.541 29.861 29.460 -0.233 0.000 2.118 147 W HN -0.304 nan 8.180 nan 0.000 0.352 148 E N 0.819 121.222 120.200 0.339 0.000 2.210 148 E HA 0.507 4.838 4.350 -0.032 0.000 0.266 148 E C -1.667 175.062 176.600 0.216 0.000 0.883 148 E CA -0.840 55.692 56.400 0.220 0.000 0.761 148 E CB 2.868 32.667 29.700 0.164 0.000 1.156 148 E HN 0.016 nan 8.360 nan 0.000 0.412 149 I N 2.011 122.685 120.570 0.172 0.000 2.607 149 I HA 0.329 4.479 4.170 -0.032 0.000 0.290 149 I C -1.763 174.426 176.117 0.120 0.000 1.129 149 I CA -0.479 60.909 61.300 0.145 0.000 1.042 149 I CB 1.403 39.496 38.000 0.156 0.000 1.242 149 I HN 0.622 nan 8.210 nan 0.000 0.421 150 c N 7.399 126.051 118.600 0.087 0.000 2.431 150 c HA 0.727 5.278 4.570 -0.032 0.000 0.321 150 c C -0.532 173.583 174.090 0.041 0.000 1.202 150 c CA -0.829 55.548 56.329 0.080 0.000 1.398 150 c CB 0.763 43.306 42.510 0.055 0.000 2.047 150 c HN 0.634 nan 8.230 nan 0.000 0.465 151 L N 2.387 123.646 121.223 0.061 0.000 2.354 151 L HA 0.810 5.131 4.340 -0.032 0.000 0.264 151 L C -0.104 176.799 176.870 0.055 0.000 1.008 151 L CA -0.136 54.663 54.840 -0.068 0.000 0.819 151 L CB 2.045 43.856 42.059 -0.413 0.000 1.339 151 L HN 0.624 nan 8.230 nan 0.000 0.420 152 S N 1.415 117.091 115.700 -0.040 0.000 2.547 152 S HA 0.619 5.070 4.470 -0.032 0.000 0.281 152 S C -0.874 173.694 174.600 -0.053 0.000 1.118 152 S CA -0.550 57.675 58.200 0.043 0.000 0.947 152 S CB 1.228 64.406 63.200 -0.037 0.000 1.053 152 S HN 0.436 nan 8.310 nan 0.000 0.482 153 I N 4.512 125.120 120.570 0.063 0.000 2.379 153 I HA 0.312 4.462 4.170 -0.032 0.000 0.290 153 I C -0.331 175.622 176.117 -0.274 0.000 1.063 153 I CA -0.297 60.936 61.300 -0.112 0.000 1.351 153 I CB 0.980 38.990 38.000 0.017 0.000 1.410 153 I HN 0.300 nan 8.210 nan 0.000 0.505 154 V N 5.257 124.830 119.914 -0.568 0.000 2.881 154 V HA 0.650 4.751 4.120 -0.032 0.000 0.316 154 V C 0.080 175.595 176.094 -0.966 0.000 1.070 154 V CA -0.472 61.363 62.300 -0.776 0.000 0.976 154 V CB 1.993 33.175 31.823 -1.070 0.000 1.038 154 V HN 0.860 nan 8.190 nan 0.000 0.446 155 S N 1.121 116.383 115.700 -0.729 0.000 2.661 155 S HA 0.894 5.345 4.470 -0.032 0.000 0.285 155 S C -0.622 173.821 174.600 -0.261 0.000 1.138 155 S CA -0.295 57.601 58.200 -0.507 0.000 0.855 155 S CB 2.104 65.149 63.200 -0.259 0.000 1.136 155 S HN 1.272 nan 8.310 nan 0.000 0.484 156 S N -0.041 115.687 115.700 0.048 0.000 2.570 156 S HA 0.820 5.271 4.470 -0.032 0.000 0.286 156 S C -0.835 173.817 174.600 0.086 0.000 1.099 156 S CA -0.625 57.664 58.200 0.149 0.000 0.913 156 S CB 1.510 64.908 63.200 0.330 0.000 1.085 156 S HN 1.409 nan 8.310 nan 0.000 0.480 157 S N 1.034 116.772 115.700 0.062 0.000 2.672 157 S HA 0.518 4.969 4.470 -0.032 0.000 0.291 157 S C -0.224 174.399 174.600 0.039 0.000 1.145 157 S CA -0.718 57.506 58.200 0.041 0.000 1.013 157 S CB 0.270 63.483 63.200 0.023 0.000 1.017 157 S HN 0.938 nan 8.310 nan 0.000 0.487 158 R N 3.200 123.720 120.500 0.033 0.000 3.641 158 R HA -0.201 4.120 4.340 -0.032 0.000 0.286 158 R C 1.173 177.490 176.300 0.028 0.000 1.153 158 R CA 0.865 56.980 56.100 0.025 0.000 0.775 158 R CB -2.230 28.082 30.300 0.019 0.000 1.215 158 R HN 1.685 nan 8.270 nan 0.000 0.474 159 G N -1.367 107.458 108.800 0.042 0.000 2.184 159 G HA2 -0.351 3.590 3.960 -0.032 0.000 0.264 159 G HA3 -0.351 3.590 3.960 -0.032 0.000 0.264 159 G C 0.024 174.963 174.900 0.064 0.000 0.975 159 G CA 0.504 45.631 45.100 0.044 0.000 0.642 159 G HN 0.335 nan 8.290 nan 0.000 0.536 160 Q N 0.496 120.335 119.800 0.064 0.000 2.256 160 Q HA 0.517 4.838 4.340 -0.032 0.000 0.254 160 Q C 0.455 176.507 176.000 0.086 0.000 0.916 160 Q CA -0.409 55.431 55.803 0.062 0.000 0.932 160 Q CB 2.157 30.918 28.738 0.038 0.000 1.207 160 Q HN 0.247 nan 8.270 nan 0.000 0.426 161 V N 3.749 123.723 119.914 0.101 0.000 2.614 161 V HA 0.187 4.288 4.120 -0.032 0.000 0.291 161 V C 0.513 176.620 176.094 0.021 0.000 1.049 161 V CA -0.111 62.256 62.300 0.113 0.000 1.038 161 V CB 0.446 32.365 31.823 0.161 0.000 0.980 161 V HN 0.562 nan 8.190 nan 0.000 0.481 162 R N 4.647 125.119 120.500 -0.047 0.000 2.310 162 R HA 0.447 4.767 4.340 -0.032 0.000 0.316 162 R C -0.445 175.780 176.300 -0.124 0.000 1.004 162 R CA -0.859 55.197 56.100 -0.073 0.000 0.900 162 R CB 1.274 31.530 30.300 -0.073 0.000 1.152 162 R HN 0.565 nan 8.270 nan 0.000 0.513 163 R N 0.884 121.333 120.500 -0.085 0.000 2.679 163 R HA 0.323 4.644 4.340 -0.032 0.000 0.269 163 R C 0.294 176.540 176.300 -0.090 0.000 1.076 163 R CA -0.050 55.993 56.100 -0.094 0.000 1.160 163 R CB 1.340 31.607 30.300 -0.055 0.000 1.054 163 R HN 0.511 nan 8.270 nan 0.000 0.507 164 S N -0.301 115.342 115.700 -0.094 0.000 2.843 164 S HA 0.451 4.902 4.470 -0.032 0.000 0.301 164 S C -1.145 173.405 174.600 -0.083 0.000 1.206 164 S CA -0.685 57.470 58.200 -0.076 0.000 0.875 164 S CB 0.410 63.564 63.200 -0.076 0.000 1.248 164 S HN 0.212 nan 8.310 nan 0.000 0.555 165 L N 1.656 122.827 121.223 -0.087 0.000 2.482 165 L HA 0.527 4.848 4.340 -0.032 0.000 0.273 165 L C 1.138 177.849 176.870 -0.264 0.000 1.228 165 L CA 1.135 55.856 54.840 -0.198 0.000 0.827 165 L CB 0.015 41.928 42.059 -0.243 0.000 1.099 165 L HN 0.769 nan 8.230 nan 0.000 0.494 166 G N -0.056 108.476 108.800 -0.447 0.000 2.630 166 G HA2 0.748 4.689 3.960 -0.032 0.000 0.296 166 G HA3 0.748 4.689 3.960 -0.032 0.000 0.296 166 G C -1.744 172.720 174.900 -0.726 0.000 1.285 166 G CA -0.355 44.539 45.100 -0.343 0.000 0.958 166 G HN 0.241 nan 8.290 nan 0.000 0.479 167 F N -0.645 119.390 119.950 0.143 0.000 2.588 167 F HA 0.518 5.034 4.527 -0.018 0.000 0.314 167 F C -0.085 175.808 175.800 0.155 0.000 1.134 167 F CA -0.793 57.303 58.000 0.159 0.000 0.961 167 F CB 2.073 41.212 39.000 0.231 0.000 1.239 167 F HN 0.498 nan 8.300 nan 0.000 0.448 168 c N 1.387 120.139 118.600 0.252 0.000 2.802 168 c HA 0.627 5.178 4.570 -0.032 0.000 0.307 168 c C -1.116 173.074 174.090 0.166 0.000 1.222 168 c CA -0.823 55.613 56.329 0.179 0.000 1.580 168 c CB 2.226 44.802 42.510 0.109 0.000 2.119 168 c HN 0.780 nan 8.230 nan 0.000 0.479 169 D N 0.848 121.338 120.400 0.150 0.000 2.549 169 D HA 0.370 4.991 4.640 -0.032 0.000 0.251 169 D C 0.068 176.436 176.300 0.114 0.000 1.153 169 D CA 0.041 54.115 54.000 0.123 0.000 0.861 169 D CB 1.717 42.590 40.800 0.122 0.000 1.207 169 D HN 0.771 nan 8.370 nan 0.000 0.543 170 T N -0.132 114.479 114.554 0.094 0.000 3.266 170 T HA 0.109 4.440 4.350 -0.032 0.000 0.278 170 T C 1.364 176.113 174.700 0.082 0.000 1.010 170 T CA -0.261 61.896 62.100 0.095 0.000 0.909 170 T CB 0.190 69.107 68.868 0.082 0.000 1.122 170 T HN 0.192 nan 8.240 nan 0.000 0.536 171 T N 2.627 117.220 114.554 0.065 0.000 2.699 171 T HA -0.170 4.161 4.350 -0.032 0.000 0.268 171 T C 1.135 175.864 174.700 0.048 0.000 1.036 171 T CA 1.593 63.717 62.100 0.040 0.000 1.147 171 T CB -0.674 68.200 68.868 0.011 0.000 0.862 171 T HN 0.764 nan 8.240 nan 0.000 0.446 172 N N -0.135 118.605 118.700 0.066 0.000 2.758 172 N HA -0.192 4.529 4.740 -0.032 0.000 0.248 172 N C -0.006 175.598 175.510 0.158 0.000 1.076 172 N CA 0.290 53.450 53.050 0.184 0.000 0.696 172 N CB -0.243 38.370 38.487 0.210 0.000 0.979 172 N HN 0.298 nan 8.380 nan 0.000 0.550 173 K N -0.400 119.933 120.400 -0.112 0.000 2.402 173 K HA 0.164 4.464 4.320 -0.032 0.000 0.204 173 K C 1.292 177.605 176.600 -0.478 0.000 1.056 173 K CA 0.773 56.972 56.287 -0.146 0.000 1.069 173 K CB 0.557 33.001 32.500 -0.093 0.000 0.888 173 K HN 0.468 nan 8.250 nan 0.000 0.546 174 G N 2.241 110.323 108.800 -1.196 0.000 2.176 174 G HA2 -0.248 3.692 3.960 -0.032 0.000 0.253 174 G HA3 -0.248 3.692 3.960 -0.032 0.000 0.253 174 G C 0.139 174.555 174.900 -0.806 0.000 0.979 174 G CA 0.566 44.756 45.100 -1.516 0.000 0.641 174 G HN 0.325 nan 8.290 nan 0.000 0.530 175 L N -2.058 118.827 121.223 -0.563 0.000 2.334 175 L HA 0.868 5.189 4.340 -0.032 0.000 0.275 175 L C 0.691 177.380 176.870 -0.301 0.000 1.036 175 L CA -1.515 53.061 54.840 -0.440 0.000 0.807 175 L CB 0.829 42.725 42.059 -0.272 0.000 1.231 175 L HN -0.040 nan 8.230 nan 0.000 0.438 176 F N 2.063 121.907 119.950 -0.176 0.000 2.612 176 F HA 0.060 4.567 4.527 -0.033 0.000 0.389 176 F C 0.705 176.449 175.800 -0.094 0.000 1.055 176 F CA 0.183 58.097 58.000 -0.143 0.000 1.232 176 F CB 0.354 39.259 39.000 -0.159 0.000 1.044 176 F HN 0.551 nan 8.300 nan 0.000 0.560 177 Q N 3.161 123.054 119.800 0.155 0.000 2.331 177 Q HA 0.420 4.740 4.340 -0.032 0.000 0.272 177 Q C -1.050 175.010 176.000 0.099 0.000 1.062 177 Q CA -0.873 54.987 55.803 0.095 0.000 0.806 177 Q CB 2.634 31.413 28.738 0.069 0.000 1.312 177 Q HN 0.347 nan 8.270 nan 0.000 0.431 178 V N 2.016 121.975 119.914 0.074 0.000 2.333 178 V HA 0.256 4.357 4.120 -0.032 0.000 0.274 178 V C 0.095 176.252 176.094 0.104 0.000 1.028 178 V CA -0.692 61.656 62.300 0.080 0.000 0.851 178 V CB 1.534 33.382 31.823 0.041 0.000 1.000 178 V HN 0.557 nan 8.190 nan 0.000 0.456 179 V N 6.259 126.270 119.914 0.162 0.000 2.546 179 V HA 0.733 4.834 4.120 -0.032 0.000 0.284 179 V C 0.344 176.571 176.094 0.221 0.000 1.050 179 V CA 0.322 62.748 62.300 0.210 0.000 0.981 179 V CB 1.912 33.904 31.823 0.281 0.000 0.990 179 V HN 1.083 nan 8.190 nan 0.000 0.474 180 S N 4.399 120.120 115.700 0.036 0.000 2.595 180 S HA 1.002 5.452 4.470 -0.032 0.000 0.281 180 S C -0.438 173.638 174.600 -0.872 0.000 1.117 180 S CA -0.125 57.863 58.200 -0.352 0.000 0.873 180 S CB 1.989 65.037 63.200 -0.254 0.000 1.108 180 S HN 1.612 nan 8.310 nan 0.000 0.477 181 G N -0.973 106.858 108.800 -1.615 0.000 2.601 181 G HA2 0.764 4.705 3.960 -0.032 0.000 0.291 181 G HA3 0.764 4.705 3.960 -0.032 0.000 0.291 181 G C -0.591 173.523 174.900 -1.310 0.000 1.456 181 G CA -0.215 43.662 45.100 -2.038 0.000 0.804 181 G HN 1.587 nan 8.290 nan 0.000 0.499 182 G N -0.869 107.431 108.800 -0.832 0.000 2.489 182 G HA2 0.786 4.727 3.960 -0.032 0.000 0.291 182 G HA3 0.786 4.727 3.960 -0.032 0.000 0.291 182 G C -0.854 173.913 174.900 -0.222 0.000 1.487 182 G CA 0.100 44.905 45.100 -0.492 0.000 0.795 182 G HN 1.770 nan 8.290 nan 0.000 0.513 183 M N -0.805 118.595 119.600 -0.334 0.000 2.694 183 M HA 0.656 5.117 4.480 -0.032 0.000 0.276 183 M C -1.535 174.757 176.300 -0.013 0.000 1.167 183 M CA -1.049 54.248 55.300 -0.004 0.000 0.849 183 M CB 1.647 34.294 32.600 0.079 0.000 1.705 183 M HN 0.407 nan 8.290 nan 0.000 0.504 184 V N 2.655 122.707 119.914 0.230 0.000 2.583 184 V HA 0.452 4.553 4.120 -0.032 0.000 0.287 184 V C -0.248 175.963 176.094 0.195 0.000 1.051 184 V CA -0.224 62.220 62.300 0.241 0.000 1.010 184 V CB 1.096 33.070 31.823 0.251 0.000 0.988 184 V HN 0.651 nan 8.190 nan 0.000 0.478 185 L N 4.447 125.802 121.223 0.221 0.000 2.362 185 L HA 0.500 4.820 4.340 -0.032 0.000 0.275 185 L C -0.142 176.801 176.870 0.122 0.000 0.998 185 L CA -0.394 54.551 54.840 0.174 0.000 0.820 185 L CB 1.981 44.150 42.059 0.183 0.000 1.270 185 L HN 0.629 nan 8.230 nan 0.000 0.415 186 Q N 3.859 123.638 119.800 -0.035 0.000 2.294 186 Q HA 0.532 4.853 4.340 -0.032 0.000 0.257 186 Q C -1.477 174.457 176.000 -0.109 0.000 0.955 186 Q CA -0.293 55.323 55.803 -0.312 0.000 0.936 186 Q CB 0.902 29.301 28.738 -0.565 0.000 1.188 186 Q HN 0.541 nan 8.270 nan 0.000 0.420 187 L N 3.049 124.260 121.223 -0.020 0.000 2.342 187 L HA 0.484 4.805 4.340 -0.032 0.000 0.271 187 L C -0.236 176.659 176.870 0.042 0.000 1.008 187 L CA -0.936 53.931 54.840 0.044 0.000 0.818 187 L CB 2.137 44.251 42.059 0.091 0.000 1.296 187 L HN 0.622 nan 8.230 nan 0.000 0.427 188 Q N 0.735 120.556 119.800 0.035 0.000 2.204 188 Q HA 0.307 4.628 4.340 -0.032 0.000 0.254 188 Q C -0.805 175.224 176.000 0.049 0.000 0.981 188 Q CA -0.823 55.002 55.803 0.038 0.000 0.897 188 Q CB 2.035 30.787 28.738 0.022 0.000 1.273 188 Q HN 0.443 nan 8.270 nan 0.000 0.464 189 Q N -0.212 119.617 119.800 0.047 0.000 2.263 189 Q HA 0.110 4.431 4.340 -0.032 0.000 0.289 189 Q C 0.516 176.527 176.000 0.019 0.000 1.061 189 Q CA 1.421 57.246 55.803 0.036 0.000 0.927 189 Q CB -0.071 28.687 28.738 0.034 0.000 1.154 189 Q HN 0.897 nan 8.270 nan 0.000 0.378 190 G N 3.409 112.210 108.800 0.001 0.000 2.234 190 G HA2 -0.217 3.724 3.960 -0.032 0.000 0.235 190 G HA3 -0.217 3.724 3.960 -0.032 0.000 0.235 190 G C -0.416 174.490 174.900 0.010 0.000 0.997 190 G CA 0.014 45.111 45.100 -0.006 0.000 0.623 190 G HN 0.698 nan 8.290 nan 0.000 0.514 191 D N 1.524 121.941 120.400 0.029 0.000 2.423 191 D HA 0.465 5.086 4.640 -0.032 0.000 0.238 191 D C 0.829 177.182 176.300 0.088 0.000 1.142 191 D CA 0.660 54.695 54.000 0.058 0.000 0.884 191 D CB 0.555 41.387 40.800 0.054 0.000 1.199 191 D HN 0.560 nan 8.370 nan 0.000 0.438 192 Q N 0.082 119.975 119.800 0.155 0.000 2.348 192 Q HA 0.711 5.032 4.340 -0.032 0.000 0.271 192 Q C -1.076 175.108 176.000 0.306 0.000 1.067 192 Q CA -1.048 54.908 55.803 0.254 0.000 0.839 192 Q CB 2.626 31.522 28.738 0.263 0.000 1.354 192 Q HN 0.151 nan 8.270 nan 0.000 0.447 193 V N 1.511 121.636 119.914 0.352 0.000 2.760 193 V HA 0.674 4.775 4.120 -0.032 0.000 0.309 193 V C -1.317 175.010 176.094 0.388 0.000 1.077 193 V CA -0.725 61.601 62.300 0.044 0.000 0.910 193 V CB 1.223 32.705 31.823 -0.567 0.000 1.008 193 V HN 0.918 nan 8.190 nan 0.000 0.424 194 W N 2.867 124.165 121.300 -0.004 0.000 2.959 194 W HA 0.850 5.499 4.660 -0.018 0.000 0.358 194 W C -2.132 174.257 176.519 -0.217 0.000 1.228 194 W CA -1.129 56.217 57.345 0.001 0.000 1.183 194 W CB 1.074 30.553 29.460 0.031 0.000 1.467 194 W HN 0.313 nan 8.180 nan 0.000 0.578 195 V N 1.998 121.831 119.914 -0.135 0.000 2.435 195 V HA 0.404 4.504 4.120 -0.032 0.000 0.290 195 V C -0.336 175.761 176.094 0.004 0.000 1.030 195 V CA -0.647 61.492 62.300 -0.268 0.000 0.881 195 V CB 1.130 32.695 31.823 -0.430 0.000 0.983 195 V HN 0.584 nan 8.190 nan 0.000 0.445 196 E N 3.295 123.454 120.200 -0.069 0.000 2.212 196 E HA 0.485 4.816 4.350 -0.032 0.000 0.268 196 E C -0.861 175.709 176.600 -0.048 0.000 0.902 196 E CA -0.897 55.520 56.400 0.028 0.000 0.779 196 E CB 2.429 32.182 29.700 0.088 0.000 1.172 196 E HN 0.755 nan 8.360 nan 0.000 0.409 197 K N 1.492 121.877 120.400 -0.026 0.000 2.118 197 K HA 0.298 4.598 4.320 -0.032 0.000 0.254 197 K C -0.390 176.207 176.600 -0.004 0.000 0.961 197 K CA -0.865 55.403 56.287 -0.032 0.000 0.876 197 K CB 1.180 33.658 32.500 -0.036 0.000 1.077 197 K HN 0.218 nan 8.250 nan 0.000 0.440 198 D N 3.081 123.482 120.400 0.003 0.000 2.401 198 D HA 0.038 4.659 4.640 -0.032 0.000 0.254 198 D C -1.352 174.957 176.300 0.015 0.000 1.192 198 D CA -2.225 51.782 54.000 0.012 0.000 0.885 198 D CB 1.173 41.985 40.800 0.019 0.000 1.147 198 D HN 0.368 nan 8.370 nan 0.000 0.478 199 P HA -0.110 nan 4.420 nan 0.000 0.225 199 P C 0.599 177.908 177.300 0.015 0.000 1.148 199 P CA 1.021 64.128 63.100 0.011 0.000 0.779 199 P CB 0.367 32.072 31.700 0.008 0.000 0.780 200 K N -0.530 119.881 120.400 0.019 0.000 2.352 200 K HA 0.119 4.419 4.320 -0.032 0.000 0.194 200 K C 0.603 177.225 176.600 0.037 0.000 1.038 200 K CA 0.458 56.758 56.287 0.021 0.000 1.023 200 K CB 0.386 32.895 32.500 0.017 0.000 0.840 200 K HN 0.095 nan 8.250 nan 0.000 0.519 201 K N 0.303 120.731 120.400 0.047 0.000 2.752 201 K HA 0.196 4.497 4.320 -0.032 0.000 0.199 201 K C -0.385 176.263 176.600 0.082 0.000 1.069 201 K CA -0.291 56.041 56.287 0.075 0.000 1.033 201 K CB 1.708 34.252 32.500 0.073 0.000 1.229 201 K HN 0.065 nan 8.250 nan 0.000 0.572 202 G N 0.824 109.681 108.800 0.095 0.000 4.238 202 G HA2 -0.038 3.902 3.960 -0.032 0.000 0.292 202 G HA3 -0.038 3.902 3.960 -0.032 0.000 0.292 202 G C -0.410 174.550 174.900 0.100 0.000 1.036 202 G CA -0.136 45.007 45.100 0.071 0.000 0.812 202 G HN 0.506 nan 8.290 nan 0.000 0.489 203 H N 1.075 120.209 119.070 0.106 0.000 2.955 203 H HA 0.336 4.872 4.556 -0.033 0.000 0.290 203 H C -0.769 174.647 175.328 0.146 0.000 1.047 203 H CA 0.376 56.518 56.048 0.156 0.000 1.484 203 H CB 0.585 30.521 29.762 0.290 0.000 1.501 203 H HN 0.036 nan 8.280 nan 0.000 0.521 204 I N 6.731 127.048 120.570 -0.421 0.000 2.436 204 I HA 0.020 4.171 4.170 -0.032 0.000 0.289 204 I C -0.439 175.455 176.117 -0.373 0.000 1.010 204 I CA -1.076 60.063 61.300 -0.268 0.000 1.098 204 I CB 1.318 39.225 38.000 -0.156 0.000 1.266 204 I HN 0.527 nan 8.210 nan 0.000 0.434 205 Y N 5.955 126.130 120.300 -0.209 0.000 2.811 205 Y HA 0.016 4.545 4.550 -0.034 0.000 0.334 205 Y C 0.074 175.960 175.900 -0.023 0.000 1.247 205 Y CA 0.350 58.444 58.100 -0.010 0.000 1.526 205 Y CB 0.452 39.008 38.460 0.159 0.000 1.284 205 Y HN 0.557 nan 8.280 nan 0.000 0.586 206 Q N 4.643 123.992 119.800 -0.752 0.000 2.327 206 Q HA 0.678 4.998 4.340 -0.032 0.000 0.270 206 Q C -0.730 174.702 176.000 -0.948 0.000 1.022 206 Q CA -0.010 55.411 55.803 -0.636 0.000 0.773 206 Q CB 1.380 29.942 28.738 -0.293 0.000 1.251 206 Q HN 1.059 nan 8.270 nan 0.000 0.457 207 G N 0.750 109.136 108.800 -0.691 0.000 2.327 207 G HA2 0.210 4.151 3.960 -0.032 0.000 0.291 207 G HA3 0.210 4.151 3.960 -0.032 0.000 0.291 207 G C -0.349 174.613 174.900 0.103 0.000 1.290 207 G CA -0.131 44.806 45.100 -0.272 0.000 0.857 207 G HN 0.745 nan 8.290 nan 0.000 0.520 208 S N -1.272 114.545 115.700 0.194 0.000 2.535 208 S HA 0.185 4.636 4.470 -0.032 0.000 0.214 208 S C 1.303 176.010 174.600 0.177 0.000 0.980 208 S CA 1.044 59.342 58.200 0.163 0.000 0.907 208 S CB 0.394 63.656 63.200 0.104 0.000 0.790 208 S HN 0.589 nan 8.310 nan 0.000 0.510 209 E N 1.486 121.840 120.200 0.257 0.000 2.106 209 E HA 0.213 4.544 4.350 -0.032 0.000 0.192 209 E C 0.841 177.398 176.600 -0.071 0.000 0.984 209 E CA 0.972 57.434 56.400 0.103 0.000 0.806 209 E CB 0.070 29.860 29.700 0.150 0.000 0.750 209 E HN 0.705 nan 8.360 nan 0.000 0.458 210 A N 0.230 122.972 122.820 -0.130 0.000 2.581 210 A HA 0.426 4.727 4.320 -0.032 0.000 0.290 210 A C -1.684 175.864 177.584 -0.059 0.000 1.119 210 A CA -0.881 51.017 52.037 -0.233 0.000 0.670 210 A CB 1.529 20.169 19.000 -0.600 0.000 1.280 210 A HN -0.074 nan 8.150 nan 0.000 0.425 211 D N 0.144 120.512 120.400 -0.053 0.000 2.419 211 D HA 0.687 5.308 4.640 -0.032 0.000 0.234 211 D C -0.919 175.430 176.300 0.081 0.000 1.014 211 D CA -0.110 53.923 54.000 0.055 0.000 0.919 211 D CB 2.210 43.044 40.800 0.058 0.000 1.366 211 D HN 0.348 nan 8.370 nan 0.000 0.490 212 S N 0.239 116.040 115.700 0.169 0.000 2.513 212 S HA 0.667 5.118 4.470 -0.032 0.000 0.299 212 S C -0.483 174.343 174.600 0.376 0.000 1.087 212 S CA -0.672 57.685 58.200 0.262 0.000 1.012 212 S CB 1.936 65.305 63.200 0.281 0.000 1.044 212 S HN 0.213 nan 8.310 nan 0.000 0.485 213 V N 3.371 123.478 119.914 0.322 0.000 2.841 213 V HA 0.618 4.719 4.120 -0.032 0.000 0.310 213 V C -1.427 174.610 176.094 -0.095 0.000 1.090 213 V CA -0.783 61.590 62.300 0.122 0.000 0.930 213 V CB 1.824 33.676 31.823 0.048 0.000 1.014 213 V HN 0.819 nan 8.190 nan 0.000 0.425 214 F N 2.706 122.234 119.950 -0.703 0.000 2.518 214 F HA 0.831 5.343 4.527 -0.025 0.000 0.323 214 F C -0.148 175.329 175.800 -0.538 0.000 1.129 214 F CA -0.708 56.864 58.000 -0.712 0.000 0.920 214 F CB 1.996 40.187 39.000 -1.348 0.000 1.160 214 F HN 0.474 nan 8.300 nan 0.000 0.440 215 S N 2.599 117.898 115.700 -0.668 0.000 2.570 215 S HA 0.969 5.420 4.470 -0.032 0.000 0.286 215 S C -0.521 173.329 174.600 -1.250 0.000 1.099 215 S CA -0.629 56.901 58.200 -1.118 0.000 0.913 215 S CB 1.972 64.873 63.200 -0.500 0.000 1.085 215 S HN 1.079 nan 8.310 nan 0.000 0.480 216 G N 0.979 108.868 108.800 -1.519 0.000 2.720 216 G HA2 0.745 4.686 3.960 -0.032 0.000 0.295 216 G HA3 0.745 4.686 3.960 -0.032 0.000 0.295 216 G C -1.758 172.805 174.900 -0.562 0.000 1.437 216 G CA -0.744 43.688 45.100 -1.115 0.000 0.886 216 G HN 0.713 nan 8.290 nan 0.000 0.509 217 F N -0.507 119.181 119.950 -0.437 0.000 2.678 217 F HA 0.704 5.215 4.527 -0.027 0.000 0.308 217 F C -1.183 174.521 175.800 -0.160 0.000 1.118 217 F CA -1.646 56.262 58.000 -0.153 0.000 0.959 217 F CB 1.399 40.316 39.000 -0.138 0.000 1.305 217 F HN 0.540 nan 8.300 nan 0.000 0.443 218 L N 3.498 124.739 121.223 0.030 0.000 2.462 218 L HA 0.367 4.688 4.340 -0.032 0.000 0.272 218 L C 0.075 176.892 176.870 -0.087 0.000 1.166 218 L CA 0.283 54.840 54.840 -0.472 0.000 0.880 218 L CB 0.312 42.139 42.059 -0.387 0.000 1.142 218 L HN 0.812 nan 8.230 nan 0.000 0.473 219 I N 4.675 125.146 120.570 -0.165 0.000 2.364 219 I HA 0.100 4.251 4.170 -0.032 0.000 0.241 219 I C -0.087 176.113 176.117 0.139 0.000 1.082 219 I CA 0.559 61.891 61.300 0.054 0.000 1.401 219 I CB -0.140 37.893 38.000 0.054 0.000 1.126 219 I HN 0.637 nan 8.210 nan 0.000 0.429 220 F N -0.610 119.322 119.950 -0.030 0.000 2.665 220 F HA 0.647 5.156 4.527 -0.029 0.000 0.308 220 F C -3.287 172.532 175.800 0.031 0.000 1.112 220 F CA -2.799 55.199 58.000 -0.003 0.000 0.972 220 F CB 0.350 39.356 39.000 0.010 0.000 1.295 220 F HN -0.319 nan 8.300 nan 0.000 0.440 221 P HA 0.285 nan 4.420 nan 0.000 0.274 221 P C 0.110 177.564 177.300 0.257 0.000 1.237 221 P CA 0.614 63.792 63.100 0.130 0.000 0.793 221 P CB 1.745 33.518 31.700 0.123 0.000 0.977 222 S N -0.241 115.559 115.700 0.166 0.000 4.159 222 S HA -0.196 4.255 4.470 -0.032 0.000 0.536 222 S C 0.544 175.347 174.600 0.337 0.000 1.861 222 S CA 1.874 60.193 58.200 0.199 0.000 4.246 222 S CB -2.046 61.276 63.200 0.203 0.000 0.268 222 S HN 1.184 nan 8.310 nan 0.000 0.454 223 A N 0.000 123.206 122.820 0.644 0.000 2.254 223 A HA 0.000 4.301 4.320 -0.032 0.000 0.244 223 A CA 0.000 nan 52.037 nan 0.000 0.836 223 A CB 0.000 18.981 19.000 -0.032 0.000 0.831 223 A HN 0.000 nan 8.150 nan 0.000 0.486