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 2qwz_1_D DATA FIRST_RESID 2 DATA SEQUENCE ELVFDKDGLS AYLEEVFPQI QGEFSIDALA KGEITXRLNV QERHLRPGGT DATA SEQUENCE VSGPSXFALA DVSVYALVLA HLGREALAVT TNASLDFXRK PESGRDLLGQ DATA SEQUENCE ARLLKLGRTL AVGDILLFSE GXEAPVARST XTYSIPP 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.612 176.600 0.019 0.000 1.382 2 E CA 0.000 56.429 56.400 0.049 0.000 0.976 2 E CB 0.000 29.710 29.700 0.016 0.000 0.812 3 L N 1.979 123.156 121.223 -0.077 0.000 2.350 3 L HA 0.587 4.927 4.340 -0.000 0.000 0.275 3 L C 1.724 178.527 176.870 -0.111 0.000 1.099 3 L CA -0.316 54.420 54.840 -0.174 0.000 0.808 3 L CB 1.803 43.749 42.059 -0.187 0.000 1.149 3 L HN 0.822 nan 8.230 nan 0.000 0.442 4 V N -1.127 118.714 119.914 -0.122 0.000 3.660 4 V HA 0.271 4.391 4.120 -0.000 0.000 0.276 4 V C 0.199 176.098 176.094 -0.325 0.000 1.317 4 V CA 0.139 62.316 62.300 -0.204 0.000 1.097 4 V CB -0.336 31.342 31.823 -0.242 0.000 0.863 4 V HN 0.369 nan 8.190 nan 0.000 0.438 5 F N 2.018 121.893 119.950 -0.125 0.000 2.556 5 F HA 0.673 5.200 4.527 -0.000 0.000 0.327 5 F C 0.210 175.958 175.800 -0.088 0.000 1.059 5 F CA -1.230 56.709 58.000 -0.101 0.000 0.953 5 F CB 1.698 40.639 39.000 -0.099 0.000 1.227 5 F HN 0.217 nan 8.300 nan 0.000 0.478 6 D N 1.128 121.639 120.400 0.185 0.000 2.442 6 D HA 0.225 4.864 4.640 -0.000 0.000 0.254 6 D C 0.526 176.879 176.300 0.087 0.000 1.069 6 D CA -0.487 53.566 54.000 0.089 0.000 1.017 6 D CB 1.792 42.622 40.800 0.050 0.000 1.172 6 D HN 0.506 nan 8.370 nan 0.000 0.561 7 K N -0.286 120.137 120.400 0.039 0.000 2.044 7 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 7 K C 1.324 177.941 176.600 0.028 0.000 1.049 7 K CA 2.009 58.307 56.287 0.019 0.000 0.927 7 K CB 0.032 32.539 32.500 0.011 0.000 0.713 7 K HN 0.388 nan 8.250 nan 0.000 0.443 8 D N -0.892 119.536 120.400 0.047 0.000 2.123 8 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 8 D C 1.908 178.262 176.300 0.089 0.000 0.976 8 D CA 1.282 55.314 54.000 0.055 0.000 0.831 8 D CB -0.446 40.384 40.800 0.050 0.000 0.974 8 D HN 0.424 nan 8.370 nan 0.000 0.469 9 G N 1.439 110.326 108.800 0.145 0.000 2.469 9 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 9 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 9 G C 1.621 176.660 174.900 0.232 0.000 1.150 9 G CA 0.587 45.860 45.100 0.288 0.000 0.763 9 G HN 0.182 nan 8.290 nan 0.000 0.561 10 L N 0.945 122.169 121.223 0.002 0.000 2.044 10 L HA 0.087 4.427 4.340 -0.000 0.000 0.205 10 L C 3.012 179.779 176.870 -0.173 0.000 1.075 10 L CA 2.158 56.755 54.840 -0.406 0.000 0.747 10 L CB -0.801 41.081 42.059 -0.296 0.000 0.903 10 L HN 0.185 nan 8.230 nan 0.000 0.435 11 S N -0.294 115.373 115.700 -0.054 0.000 2.383 11 S HA -0.214 4.256 4.470 -0.000 0.000 0.229 11 S C 2.059 176.674 174.600 0.025 0.000 1.030 11 S CA 1.190 59.385 58.200 -0.010 0.000 1.002 11 S CB -0.549 62.659 63.200 0.014 0.000 0.829 11 S HN 0.645 nan 8.310 nan 0.000 0.467 12 A N 0.419 123.274 122.820 0.059 0.000 1.855 12 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 12 A C 1.969 179.631 177.584 0.130 0.000 1.191 12 A CA 1.497 53.594 52.037 0.100 0.000 0.613 12 A CB -1.048 18.033 19.000 0.135 0.000 0.829 12 A HN 0.545 nan 8.150 nan 0.000 0.442 13 Y N 0.489 120.785 120.300 -0.008 0.000 2.333 13 Y HA -0.102 4.448 4.550 -0.000 0.000 0.290 13 Y C 1.873 177.791 175.900 0.030 0.000 1.144 13 Y CA 1.355 59.455 58.100 0.000 0.000 1.228 13 Y CB -0.243 38.146 38.460 -0.118 0.000 0.985 13 Y HN 0.224 nan 8.280 nan 0.000 0.542 14 L N -0.470 120.728 121.223 -0.042 0.000 2.109 14 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 14 L C 2.788 179.712 176.870 0.090 0.000 1.086 14 L CA 1.350 56.197 54.840 0.011 0.000 0.760 14 L CB -1.081 40.964 42.059 -0.024 0.000 0.910 14 L HN 0.299 nan 8.230 nan 0.000 0.437 15 E N 0.644 120.879 120.200 0.059 0.000 2.051 15 E HA -0.304 4.046 4.350 -0.000 0.000 0.192 15 E C 1.945 178.574 176.600 0.048 0.000 0.991 15 E CA 1.526 57.971 56.400 0.074 0.000 0.799 15 E CB -0.677 29.059 29.700 0.060 0.000 0.748 15 E HN 0.640 nan 8.360 nan 0.000 0.449 16 E N -0.144 120.060 120.200 0.007 0.000 2.021 16 E HA -0.175 4.175 4.350 -0.000 0.000 0.200 16 E C 2.246 178.787 176.600 -0.100 0.000 1.015 16 E CA 1.886 58.267 56.400 -0.033 0.000 0.824 16 E CB -0.195 29.493 29.700 -0.021 0.000 0.762 16 E HN 0.351 nan 8.360 nan 0.000 0.454 17 V N 0.006 119.796 119.914 -0.206 0.000 2.427 17 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 17 V C 0.658 176.568 176.094 -0.307 0.000 1.051 17 V CA 1.270 63.411 62.300 -0.265 0.000 1.048 17 V CB -0.324 31.323 31.823 -0.293 0.000 0.666 17 V HN 0.192 nan 8.190 nan 0.000 0.456 18 F N 0.845 120.745 119.950 -0.082 0.000 2.453 18 F HA 0.408 4.935 4.527 -0.000 0.000 0.358 18 F C -1.607 174.192 175.800 -0.002 0.000 1.129 18 F CA -2.365 55.620 58.000 -0.025 0.000 1.200 18 F CB 1.010 40.013 39.000 0.005 0.000 1.431 18 F HN 0.050 nan 8.300 nan 0.000 0.503 19 P HA -0.058 nan 4.420 nan 0.000 0.231 19 P C 1.460 178.810 177.300 0.084 0.000 1.168 19 P CA 0.920 64.064 63.100 0.074 0.000 0.779 19 P CB 0.238 31.954 31.700 0.027 0.000 0.844 20 Q N 0.772 120.632 119.800 0.100 0.000 2.084 20 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 20 Q C 2.542 178.627 176.000 0.142 0.000 0.978 20 Q CA 2.544 58.413 55.803 0.109 0.000 0.844 20 Q CB -2.137 26.670 28.738 0.114 0.000 0.898 20 Q HN 0.294 nan 8.270 nan 0.000 0.426 21 I N -0.858 119.847 120.570 0.226 0.000 2.091 21 I HA 0.003 4.173 4.170 -0.000 0.000 0.240 21 I C 2.429 178.602 176.117 0.093 0.000 1.046 21 I CA 4.632 66.060 61.300 0.213 0.000 1.306 21 I CB -1.921 36.248 38.000 0.281 0.000 1.018 21 I HN 1.659 nan 8.210 nan 0.000 0.404 22 Q N -2.044 117.809 119.800 0.090 0.000 1.412 22 Q HA -0.122 4.218 4.340 -0.000 0.000 0.293 22 Q C 2.449 178.462 176.000 0.022 0.000 0.883 22 Q CA 1.703 57.534 55.803 0.047 0.000 0.911 22 Q CB -2.537 26.220 28.738 0.032 0.000 2.974 22 Q HN 2.524 nan 8.270 nan 0.000 0.523 23 G N 0.348 109.142 108.800 -0.010 0.000 3.609 23 G HA2 0.410 4.370 3.960 -0.000 0.000 0.280 23 G HA3 0.410 4.370 3.960 -0.000 0.000 0.280 23 G C 0.773 175.610 174.900 -0.105 0.000 1.155 23 G CA 1.291 46.371 45.100 -0.033 0.000 0.876 23 G HN 0.756 nan 8.290 nan 0.000 0.535 24 E N -0.385 119.707 120.200 -0.180 0.000 2.102 24 E HA 0.138 4.488 4.350 -0.000 0.000 0.190 24 E C -0.389 175.863 176.600 -0.579 0.000 0.971 24 E CA 0.336 56.461 56.400 -0.459 0.000 0.821 24 E CB 0.157 29.442 29.700 -0.691 0.000 0.777 24 E HN 0.260 nan 8.360 nan 0.000 0.460 25 F N 0.388 120.327 119.950 -0.018 0.000 2.520 25 F HA 0.361 4.888 4.527 0.000 0.000 0.322 25 F C -0.376 175.408 175.800 -0.027 0.000 1.103 25 F CA -0.895 57.088 58.000 -0.029 0.000 0.926 25 F CB 2.190 41.156 39.000 -0.056 0.000 1.154 25 F HN -0.165 nan 8.300 nan 0.000 0.453 26 S N 2.164 117.965 115.700 0.168 0.000 2.549 26 S HA 0.758 5.228 4.470 -0.000 0.000 0.280 26 S C -0.975 173.664 174.600 0.066 0.000 1.109 26 S CA -0.913 57.339 58.200 0.086 0.000 0.905 26 S CB 1.663 64.892 63.200 0.048 0.000 1.081 26 S HN 0.469 nan 8.310 nan 0.000 0.477 27 I N 2.515 123.106 120.570 0.034 0.000 2.322 27 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 27 I C 0.092 176.217 176.117 0.015 0.000 1.060 27 I CA -0.507 60.802 61.300 0.015 0.000 1.309 27 I CB 0.666 38.663 38.000 -0.006 0.000 1.415 27 I HN 0.653 nan 8.210 nan 0.000 0.492 28 D N 4.889 125.299 120.400 0.016 0.000 2.162 28 D HA 0.120 4.760 4.640 -0.000 0.000 0.203 28 D C 0.596 176.899 176.300 0.004 0.000 0.967 28 D CA 0.890 54.897 54.000 0.011 0.000 0.840 28 D CB 0.377 41.184 40.800 0.012 0.000 0.972 28 D HN 0.628 nan 8.370 nan 0.000 0.482 29 A N -0.194 122.627 122.820 0.002 0.000 2.566 29 A HA 0.575 4.895 4.320 -0.000 0.000 0.297 29 A C -1.999 175.582 177.584 -0.006 0.000 1.059 29 A CA -0.627 51.408 52.037 -0.002 0.000 0.691 29 A CB 1.290 20.288 19.000 -0.003 0.000 1.282 29 A HN 0.053 nan 8.150 nan 0.000 0.401 30 L N 1.770 122.987 121.223 -0.010 0.000 2.381 30 L HA 0.942 5.282 4.340 -0.000 0.000 0.274 30 L C -0.142 176.719 176.870 -0.016 0.000 0.988 30 L CA 0.174 55.004 54.840 -0.018 0.000 0.824 30 L CB 1.498 43.541 42.059 -0.026 0.000 1.263 30 L HN 1.496 nan 8.230 nan 0.000 0.410 31 A N 3.146 125.959 122.820 -0.011 0.000 2.530 31 A HA 0.719 5.039 4.320 -0.000 0.000 0.288 31 A C 0.753 178.337 177.584 0.000 0.000 1.172 31 A CA -0.027 52.007 52.037 -0.006 0.000 0.733 31 A CB 1.094 20.098 19.000 0.006 0.000 1.320 31 A HN 0.851 nan 8.150 nan 0.000 0.419 32 K N -0.308 120.101 120.400 0.016 0.000 2.107 32 K HA -0.073 4.247 4.320 -0.000 0.000 0.211 32 K C 1.439 178.177 176.600 0.229 0.000 1.049 32 K CA 2.760 59.090 56.287 0.072 0.000 0.927 32 K CB -0.840 31.713 32.500 0.087 0.000 0.714 32 K HN 2.003 nan 8.250 nan 0.000 0.452 33 G N -1.732 107.153 108.800 0.141 0.000 3.829 33 G HA2 0.465 4.425 3.960 -0.000 0.000 0.279 33 G HA3 0.465 4.425 3.960 -0.000 0.000 0.279 33 G C 0.126 175.072 174.900 0.077 0.000 1.008 33 G CA 1.049 46.228 45.100 0.132 0.000 0.840 33 G HN 0.919 nan 8.290 nan 0.000 0.474 34 E N -0.094 120.143 120.200 0.061 0.000 2.340 34 E HA 0.800 5.150 4.350 -0.000 0.000 0.273 34 E C -1.530 175.084 176.600 0.023 0.000 0.891 34 E CA -0.828 55.594 56.400 0.036 0.000 0.757 34 E CB 2.527 32.243 29.700 0.028 0.000 1.231 34 E HN 0.383 nan 8.360 nan 0.000 0.439 35 I N 0.885 121.464 120.570 0.015 0.000 2.722 35 I HA 0.693 4.863 4.170 -0.000 0.000 0.295 35 I C -0.603 175.520 176.117 0.010 0.000 1.161 35 I CA -0.303 60.997 61.300 0.001 0.000 1.032 35 I CB 2.498 40.487 38.000 -0.018 0.000 1.244 35 I HN 0.669 nan 8.210 nan 0.000 0.421 39 L N 4.386 125.716 121.223 0.179 0.000 2.259 39 L HA 0.436 4.776 4.340 -0.000 0.000 0.288 39 L C -0.803 176.042 176.870 -0.041 0.000 1.051 39 L CA -0.261 54.622 54.840 0.072 0.000 0.824 39 L CB 0.983 43.120 42.059 0.131 0.000 1.206 39 L HN 0.532 nan 8.230 nan 0.000 0.429 40 N N 4.796 123.427 118.700 -0.115 0.000 2.434 40 N HA 0.006 4.746 4.740 -0.000 0.000 0.273 40 N C 1.053 176.481 175.510 -0.137 0.000 1.210 40 N CA -0.011 52.977 53.050 -0.103 0.000 0.992 40 N CB 1.319 39.745 38.487 -0.101 0.000 1.355 40 N HN 0.558 nan 8.380 nan 0.000 0.495 41 V N 2.285 122.140 119.914 -0.098 0.000 3.078 41 V HA -0.236 3.884 4.120 -0.000 0.000 0.265 41 V C 2.756 178.763 176.094 -0.144 0.000 1.122 41 V CA 2.115 64.354 62.300 -0.102 0.000 1.141 41 V CB -0.796 30.996 31.823 -0.052 0.000 0.735 41 V HN 0.715 nan 8.190 nan 0.000 0.498 42 Q N -0.031 119.673 119.800 -0.160 0.000 2.124 42 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 42 Q C 2.208 177.928 176.000 -0.466 0.000 0.977 42 Q CA 1.842 57.502 55.803 -0.238 0.000 0.850 42 Q CB -0.640 28.000 28.738 -0.164 0.000 0.901 42 Q HN 0.690 nan 8.270 nan 0.000 0.429 43 E N -0.076 119.916 120.200 -0.346 0.000 2.268 43 E HA -0.187 4.163 4.350 -0.000 0.000 0.195 43 E C 1.965 178.398 176.600 -0.279 0.000 0.995 43 E CA 0.609 56.809 56.400 -0.334 0.000 0.836 43 E CB 0.012 29.601 29.700 -0.184 0.000 0.763 43 E HN 0.505 nan 8.360 nan 0.000 0.491 44 R N -0.018 120.339 120.500 -0.238 0.000 2.115 44 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 44 R C 0.321 176.611 176.300 -0.016 0.000 1.111 44 R CA 0.607 56.644 56.100 -0.105 0.000 0.976 44 R CB -0.694 29.555 30.300 -0.084 0.000 0.870 44 R HN 0.361 nan 8.270 nan 0.000 0.445 45 H N -0.149 118.904 119.070 -0.029 0.000 2.677 45 H HA -0.149 4.407 4.556 -0.000 0.000 0.321 45 H C -0.168 175.150 175.328 -0.016 0.000 1.171 45 H CA 0.603 56.639 56.048 -0.020 0.000 1.139 45 H CB -2.136 27.615 29.762 -0.019 0.000 1.515 45 H HN 0.131 nan 8.280 nan 0.000 0.423 46 L N -0.324 120.923 121.223 0.040 0.000 2.439 46 L HA 0.436 4.776 4.340 -0.000 0.000 0.261 46 L C 1.691 178.577 176.870 0.027 0.000 1.153 46 L CA -0.075 54.780 54.840 0.026 0.000 0.808 46 L CB 0.416 42.477 42.059 0.002 0.000 1.126 46 L HN 0.481 nan 8.230 nan 0.000 0.460 47 R N 2.116 122.627 120.500 0.018 0.000 2.756 47 R HA 0.216 4.556 4.340 -0.000 0.000 0.264 47 R C -2.343 173.962 176.300 0.009 0.000 1.026 47 R CA -1.135 54.974 56.100 0.014 0.000 1.121 47 R CB -1.653 28.651 30.300 0.007 0.000 0.999 47 R HN 0.498 nan 8.270 nan 0.000 0.449 48 P HA 0.171 nan 4.420 nan 0.000 0.267 48 P C 0.732 178.034 177.300 0.003 0.000 1.205 48 P CA 1.220 64.324 63.100 0.006 0.000 0.765 48 P CB 0.935 32.638 31.700 0.006 0.000 0.828 49 G N 1.799 110.600 108.800 0.002 0.000 2.159 49 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.256 49 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.256 49 G C 0.519 175.418 174.900 -0.000 0.000 0.977 49 G CA -0.122 44.979 45.100 0.001 0.000 0.652 49 G HN 0.912 nan 8.290 nan 0.000 0.531 50 G N -0.339 108.461 108.800 -0.001 0.000 2.476 50 G HA2 0.711 4.671 3.960 -0.000 0.000 0.269 50 G HA3 0.711 4.671 3.960 -0.000 0.000 0.269 50 G C 0.195 175.093 174.900 -0.003 0.000 1.195 50 G CA 0.786 45.885 45.100 -0.002 0.000 0.843 50 G HN 1.426 nan 8.290 nan 0.000 0.545 51 T N -1.880 112.671 114.554 -0.004 0.000 2.893 51 T HA 0.476 4.826 4.350 -0.000 0.000 0.293 51 T C -0.144 174.555 174.700 -0.001 0.000 1.027 51 T CA -0.735 61.365 62.100 -0.000 0.000 0.988 51 T CB 1.488 70.357 68.868 0.002 0.000 1.043 51 T HN 0.570 nan 8.240 nan 0.000 0.461 52 V N 3.881 123.800 119.914 0.009 0.000 2.780 52 V HA 0.079 4.199 4.120 -0.000 0.000 0.301 52 V C 1.426 177.530 176.094 0.017 0.000 1.168 52 V CA 0.598 62.910 62.300 0.021 0.000 1.305 52 V CB -0.745 31.105 31.823 0.045 0.000 0.858 52 V HN 1.200 nan 8.190 nan 0.000 0.502 53 S N 4.202 119.911 115.700 0.015 0.000 2.645 53 S HA 0.420 4.890 4.470 -0.000 0.000 0.266 53 S C 1.469 176.071 174.600 0.003 0.000 1.258 53 S CA -0.206 57.987 58.200 -0.012 0.000 0.990 53 S CB 1.368 64.564 63.200 -0.007 0.000 0.967 53 S HN 0.998 nan 8.310 nan 0.000 0.556 54 G N 1.070 109.819 108.800 -0.085 0.000 2.446 54 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.217 54 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.217 54 G C -0.959 174.037 174.900 0.160 0.000 1.168 54 G CA 0.758 45.814 45.100 -0.073 0.000 0.771 54 G HN 0.663 nan 8.290 nan 0.000 0.551 55 P HA -0.003 nan 4.420 nan 0.000 0.216 55 P C 1.284 178.720 177.300 0.225 0.000 1.150 55 P CA 0.826 64.002 63.100 0.128 0.000 0.837 55 P CB -0.030 31.692 31.700 0.036 0.000 0.786 59 A N 1.102 124.124 122.820 0.336 0.000 1.933 59 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 59 A C 1.886 179.400 177.584 -0.118 0.000 1.175 59 A CA 2.011 54.168 52.037 0.199 0.000 0.628 59 A CB -0.957 18.259 19.000 0.360 0.000 0.814 59 A HN 0.528 nan 8.150 nan 0.000 0.444 60 L N -0.270 120.945 121.223 -0.013 0.000 2.056 60 L HA -0.019 4.320 4.340 -0.000 0.000 0.207 60 L C 2.626 179.364 176.870 -0.221 0.000 1.078 60 L CA 2.211 56.955 54.840 -0.160 0.000 0.749 60 L CB -0.889 41.256 42.059 0.143 0.000 0.901 60 L HN 0.324 nan 8.230 nan 0.000 0.433 61 A N -0.911 121.800 122.820 -0.182 0.000 1.902 61 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 61 A C 2.156 179.603 177.584 -0.229 0.000 1.181 61 A CA 1.843 53.753 52.037 -0.213 0.000 0.623 61 A CB -0.922 17.918 19.000 -0.267 0.000 0.818 61 A HN 0.561 nan 8.150 nan 0.000 0.443 62 D N -0.564 119.645 120.400 -0.319 0.000 2.084 62 D HA -0.111 4.529 4.640 -0.000 0.000 0.196 62 D C 1.986 178.230 176.300 -0.094 0.000 0.985 62 D CA 1.491 55.373 54.000 -0.196 0.000 0.826 62 D CB -0.330 40.320 40.800 -0.250 0.000 0.978 62 D HN 0.111 nan 8.370 nan 0.000 0.456 63 V N 0.165 119.907 119.914 -0.287 0.000 2.407 63 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 63 V C 2.327 178.282 176.094 -0.233 0.000 1.055 63 V CA 2.119 64.200 62.300 -0.365 0.000 1.049 63 V CB -0.334 31.028 31.823 -0.769 0.000 0.662 63 V HN 0.181 nan 8.190 nan 0.000 0.455 64 S N -0.206 115.358 115.700 -0.227 0.000 2.348 64 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 64 S C 1.867 176.418 174.600 -0.081 0.000 1.033 64 S CA 1.722 59.837 58.200 -0.141 0.000 1.010 64 S CB -0.311 62.823 63.200 -0.110 0.000 0.891 64 S HN 0.482 nan 8.310 nan 0.000 0.442 65 V N 0.591 120.486 119.914 -0.032 0.000 2.379 65 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 65 V C 1.985 177.996 176.094 -0.138 0.000 1.044 65 V CA 1.621 63.919 62.300 -0.005 0.000 1.036 65 V CB -0.881 31.027 31.823 0.141 0.000 0.664 65 V HN 0.503 nan 8.190 nan 0.000 0.453 66 Y N 1.801 121.929 120.300 -0.286 0.000 2.165 66 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 66 Y C 2.430 178.175 175.900 -0.257 0.000 1.155 66 Y CA 1.573 59.410 58.100 -0.439 0.000 1.164 66 Y CB -0.606 37.715 38.460 -0.232 0.000 0.978 66 Y HN 0.146 nan 8.280 nan 0.000 0.513 67 A N -0.050 122.658 122.820 -0.187 0.000 1.908 67 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 67 A C 2.171 179.630 177.584 -0.209 0.000 1.181 67 A CA 1.918 53.818 52.037 -0.228 0.000 0.627 67 A CB -1.224 17.682 19.000 -0.157 0.000 0.818 67 A HN 0.513 nan 8.150 nan 0.000 0.445 68 L N -0.289 120.851 121.223 -0.138 0.000 2.141 68 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 68 L C 2.419 179.311 176.870 0.035 0.000 1.094 68 L CA 1.467 56.285 54.840 -0.036 0.000 0.763 68 L CB -0.414 41.649 42.059 0.006 0.000 0.908 68 L HN 0.173 nan 8.230 nan 0.000 0.437 69 V N -0.667 119.168 119.914 -0.132 0.000 2.295 69 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 69 V C 2.506 178.531 176.094 -0.115 0.000 1.049 69 V CA 1.866 64.079 62.300 -0.146 0.000 1.024 69 V CB -0.501 31.111 31.823 -0.352 0.000 0.648 69 V HN 0.374 nan 8.190 nan 0.000 0.447 70 L N 0.031 121.090 121.223 -0.273 0.000 2.083 70 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 70 L C 2.725 179.619 176.870 0.039 0.000 1.083 70 L CA 1.396 56.137 54.840 -0.164 0.000 0.752 70 L CB -0.758 41.121 42.059 -0.300 0.000 0.899 70 L HN 0.382 nan 8.230 nan 0.000 0.433 71 A N -0.380 122.423 122.820 -0.029 0.000 1.986 71 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 71 A C 1.835 179.370 177.584 -0.082 0.000 1.171 71 A CA 2.129 54.160 52.037 -0.011 0.000 0.640 71 A CB -0.693 18.214 19.000 -0.155 0.000 0.811 71 A HN 0.525 nan 8.150 nan 0.000 0.451 72 H N -1.537 117.545 119.070 0.019 0.000 2.516 72 H HA 0.309 4.865 4.556 0.000 0.000 0.284 72 H C 1.685 177.006 175.328 -0.012 0.000 0.999 72 H CA 0.860 56.907 56.048 -0.002 0.000 1.303 72 H CB 0.121 29.869 29.762 -0.024 0.000 1.452 72 H HN 0.318 nan 8.280 nan 0.000 0.530 73 L N -0.366 120.923 121.223 0.110 0.000 2.477 73 L HA 0.234 4.574 4.340 -0.000 0.000 0.220 73 L C 0.958 177.839 176.870 0.019 0.000 1.106 73 L CA 0.377 55.245 54.840 0.046 0.000 0.851 73 L CB -0.255 41.817 42.059 0.022 0.000 0.994 73 L HN 0.495 nan 8.230 nan 0.000 0.462 74 G N 0.795 109.631 108.800 0.060 0.000 2.693 74 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.226 74 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.226 74 G C 0.444 175.372 174.900 0.047 0.000 1.354 74 G CA 0.201 45.304 45.100 0.006 0.000 0.873 74 G HN 0.192 nan 8.290 nan 0.000 0.562 75 R N 0.116 120.558 120.500 -0.097 0.000 2.073 75 R HA 0.145 4.485 4.340 -0.000 0.000 0.234 75 R C 3.103 179.440 176.300 0.060 0.000 1.134 75 R CA 3.021 59.084 56.100 -0.062 0.000 0.952 75 R CB -0.971 29.245 30.300 -0.139 0.000 0.850 75 R HN 0.991 nan 8.270 nan 0.000 0.433 76 E N 1.616 121.823 120.200 0.011 0.000 2.132 76 E HA -0.229 4.121 4.350 -0.000 0.000 0.218 76 E C 0.959 177.593 176.600 0.056 0.000 1.058 76 E CA 1.545 57.962 56.400 0.027 0.000 0.882 76 E CB -1.017 28.683 29.700 0.001 0.000 0.774 76 E HN 0.580 nan 8.360 nan 0.000 0.467 77 A N -0.814 122.038 122.820 0.054 0.000 2.491 77 A HA 0.565 4.885 4.320 -0.000 0.000 0.261 77 A C 0.570 178.218 177.584 0.107 0.000 1.101 77 A CA 0.523 52.598 52.037 0.063 0.000 0.772 77 A CB -0.197 18.824 19.000 0.035 0.000 1.043 77 A HN 1.655 nan 8.150 nan 0.000 0.501 78 L N 2.537 123.831 121.223 0.118 0.000 2.556 78 L HA 0.706 5.046 4.340 -0.000 0.000 0.245 78 L C 0.799 177.781 176.870 0.186 0.000 1.174 78 L CA -0.043 54.893 54.840 0.161 0.000 1.117 78 L CB -1.062 41.071 42.059 0.124 0.000 1.409 78 L HN 1.343 nan 8.230 nan 0.000 0.411 79 A N 1.197 124.158 122.820 0.235 0.000 2.440 79 A HA 0.682 5.002 4.320 -0.000 0.000 0.251 79 A C 0.110 177.927 177.584 0.388 0.000 1.089 79 A CA -0.167 52.031 52.037 0.270 0.000 0.779 79 A CB 0.483 19.583 19.000 0.167 0.000 1.022 79 A HN 1.288 nan 8.150 nan 0.000 0.492 80 V N 2.583 122.701 119.914 0.341 0.000 2.531 80 V HA 0.314 4.434 4.120 -0.000 0.000 0.301 80 V C 0.266 176.515 176.094 0.258 0.000 1.034 80 V CA -0.645 61.818 62.300 0.271 0.000 0.865 80 V CB 1.777 33.693 31.823 0.154 0.000 0.995 80 V HN 0.933 nan 8.190 nan 0.000 0.424 81 T N 3.092 117.742 114.554 0.159 0.000 2.853 81 T HA 0.176 4.526 4.350 -0.000 0.000 0.298 81 T C 1.228 175.873 174.700 -0.093 0.000 0.978 81 T CA 0.613 62.608 62.100 -0.174 0.000 1.152 81 T CB 0.801 69.567 68.868 -0.171 0.000 0.914 81 T HN 1.032 nan 8.240 nan 0.000 0.539 82 T N -0.312 114.161 114.554 -0.136 0.000 3.018 82 T HA 0.180 4.530 4.350 -0.000 0.000 0.246 82 T C 0.573 175.236 174.700 -0.063 0.000 1.026 82 T CA -0.293 61.772 62.100 -0.058 0.000 1.081 82 T CB 0.308 69.163 68.868 -0.022 0.000 0.970 82 T HN 0.551 nan 8.240 nan 0.000 0.475 83 N N 0.395 119.029 118.700 -0.111 0.000 2.277 83 N HA 0.565 5.305 4.740 -0.000 0.000 0.286 83 N C -2.151 173.292 175.510 -0.113 0.000 1.140 83 N CA -0.362 52.644 53.050 -0.073 0.000 0.799 83 N CB 2.364 40.818 38.487 -0.055 0.000 1.596 83 N HN 0.430 nan 8.380 nan 0.000 0.473 84 A N 1.153 123.950 122.820 -0.039 0.000 2.427 84 A HA 0.638 4.958 4.320 -0.000 0.000 0.298 84 A C -1.051 176.532 177.584 -0.001 0.000 1.036 84 A CA -0.532 51.475 52.037 -0.049 0.000 0.701 84 A CB 1.086 20.123 19.000 0.061 0.000 1.250 84 A HN 0.690 nan 8.150 nan 0.000 0.412 85 S N 0.972 116.638 115.700 -0.056 0.000 2.570 85 S HA 0.896 5.365 4.470 -0.000 0.000 0.286 85 S C -1.221 173.308 174.600 -0.119 0.000 1.099 85 S CA -0.662 57.510 58.200 -0.047 0.000 0.913 85 S CB 1.386 64.556 63.200 -0.049 0.000 1.085 85 S HN 0.750 nan 8.310 nan 0.000 0.480 86 L N 1.669 122.795 121.223 -0.161 0.000 2.464 86 L HA 0.534 4.874 4.340 -0.000 0.000 0.266 86 L C -1.276 175.304 176.870 -0.483 0.000 0.965 86 L CA -0.268 54.344 54.840 -0.380 0.000 0.833 86 L CB 2.264 44.015 42.059 -0.513 0.000 1.296 86 L HN 0.751 nan 8.230 nan 0.000 0.405 87 D N 2.785 122.898 120.400 -0.479 0.000 2.308 87 D HA 0.497 5.137 4.640 -0.000 0.000 0.242 87 D C -0.714 175.322 176.300 -0.440 0.000 1.059 87 D CA -0.133 53.665 54.000 -0.337 0.000 0.830 87 D CB 1.988 42.683 40.800 -0.174 0.000 1.161 87 D HN 0.063 nan 8.370 nan 0.000 0.494 91 K N 1.951 122.375 120.400 0.041 0.000 2.349 91 K HA 0.363 4.683 4.320 -0.000 0.000 0.288 91 K C -2.351 174.271 176.600 0.037 0.000 1.058 91 K CA -1.269 55.038 56.287 0.033 0.000 0.953 91 K CB -0.505 32.006 32.500 0.018 0.000 0.997 91 K HN 0.252 nan 8.250 nan 0.000 0.477 92 P HA 0.123 nan 4.420 nan 0.000 0.269 92 P C -0.562 176.758 177.300 0.035 0.000 1.215 92 P CA -0.410 62.717 63.100 0.045 0.000 0.780 92 P CB 0.688 32.417 31.700 0.050 0.000 0.898 93 E N 1.403 121.626 120.200 0.038 0.000 2.223 93 E HA 0.176 4.526 4.350 -0.000 0.000 0.282 93 E C -0.226 176.387 176.600 0.022 0.000 1.046 93 E CA -0.087 56.330 56.400 0.029 0.000 0.857 93 E CB 0.148 29.867 29.700 0.032 0.000 1.055 93 E HN 0.249 nan 8.360 nan 0.000 0.409 94 S N 3.529 119.237 115.700 0.014 0.000 2.546 94 S HA 0.350 4.820 4.470 -0.000 0.000 0.290 94 S C 1.141 175.744 174.600 0.006 0.000 1.290 94 S CA 0.952 59.157 58.200 0.008 0.000 1.069 94 S CB -0.198 63.005 63.200 0.005 0.000 0.846 94 S HN 0.989 nan 8.310 nan 0.000 0.495 95 G N 4.618 113.419 108.800 0.001 0.000 2.195 95 G HA2 -0.181 3.778 3.960 -0.000 0.000 0.246 95 G HA3 -0.181 3.778 3.960 -0.000 0.000 0.246 95 G C 0.129 175.027 174.900 -0.003 0.000 0.984 95 G CA -0.068 45.029 45.100 -0.005 0.000 0.633 95 G HN 0.710 nan 8.290 nan 0.000 0.525 96 R N 0.995 121.499 120.500 0.006 0.000 2.536 96 R HA 0.506 4.846 4.340 -0.000 0.000 0.279 96 R C -0.377 175.931 176.300 0.013 0.000 1.001 96 R CA -0.841 55.266 56.100 0.012 0.000 1.027 96 R CB 0.429 30.745 30.300 0.026 0.000 1.096 96 R HN 0.189 nan 8.270 nan 0.000 0.502 97 D N 0.876 121.285 120.400 0.014 0.000 2.382 97 D HA 0.110 4.750 4.640 -0.000 0.000 0.240 97 D C -0.074 176.258 176.300 0.053 0.000 1.146 97 D CA -0.145 53.869 54.000 0.022 0.000 0.897 97 D CB 0.667 41.478 40.800 0.018 0.000 1.197 97 D HN 0.011 nan 8.370 nan 0.000 0.432 98 L N 1.535 122.799 121.223 0.069 0.000 2.307 98 L HA 0.380 4.720 4.340 -0.000 0.000 0.282 98 L C -0.531 176.413 176.870 0.124 0.000 1.051 98 L CA -0.298 54.604 54.840 0.103 0.000 0.804 98 L CB 1.036 43.159 42.059 0.106 0.000 1.197 98 L HN 0.204 nan 8.230 nan 0.000 0.431 99 L N 2.805 124.124 121.223 0.160 0.000 2.334 99 L HA 0.747 5.087 4.340 -0.000 0.000 0.276 99 L C 0.386 177.374 176.870 0.197 0.000 1.014 99 L CA -0.623 54.319 54.840 0.169 0.000 0.815 99 L CB 1.791 43.948 42.059 0.163 0.000 1.268 99 L HN 0.691 nan 8.230 nan 0.000 0.428 100 G N 1.533 110.416 108.800 0.139 0.000 2.660 100 G HA2 0.481 4.441 3.960 -0.000 0.000 0.305 100 G HA3 0.481 4.441 3.960 -0.000 0.000 0.305 100 G C -0.825 174.134 174.900 0.098 0.000 1.329 100 G CA -0.319 44.838 45.100 0.095 0.000 1.000 100 G HN 0.560 nan 8.290 nan 0.000 0.514 101 Q N 1.052 120.944 119.800 0.153 0.000 2.390 101 Q HA 0.539 4.879 4.340 -0.000 0.000 0.249 101 Q C -0.043 175.998 176.000 0.069 0.000 0.996 101 Q CA -0.313 55.567 55.803 0.128 0.000 0.899 101 Q CB 1.884 30.751 28.738 0.215 0.000 1.216 101 Q HN 0.625 nan 8.270 nan 0.000 0.465 102 A N 3.680 126.521 122.820 0.035 0.000 2.330 102 A HA 0.713 5.033 4.320 -0.000 0.000 0.327 102 A C -0.621 176.974 177.584 0.019 0.000 1.155 102 A CA -0.808 51.237 52.037 0.013 0.000 0.803 102 A CB 0.858 19.855 19.000 -0.006 0.000 1.208 102 A HN 0.836 nan 8.150 nan 0.000 0.477 103 R N 1.899 122.408 120.500 0.015 0.000 2.621 103 R HA 0.705 5.044 4.340 -0.000 0.000 0.292 103 R C -1.773 174.532 176.300 0.008 0.000 0.969 103 R CA -0.776 55.334 56.100 0.016 0.000 0.887 103 R CB 1.194 31.504 30.300 0.016 0.000 1.180 103 R HN 0.455 nan 8.270 nan 0.000 0.450 104 L N 4.013 125.237 121.223 0.003 0.000 2.290 104 L HA 0.252 4.592 4.340 -0.000 0.000 0.284 104 L C 0.147 177.000 176.870 -0.029 0.000 1.078 104 L CA -0.153 54.673 54.840 -0.022 0.000 0.815 104 L CB 1.139 43.157 42.059 -0.067 0.000 1.162 104 L HN 0.892 nan 8.230 nan 0.000 0.435 105 L N 3.532 124.742 121.223 -0.021 0.000 2.515 105 L HA 0.298 4.638 4.340 -0.000 0.000 0.223 105 L C 0.477 177.331 176.870 -0.027 0.000 1.079 105 L CA 0.089 54.917 54.840 -0.020 0.000 0.857 105 L CB 0.024 42.078 42.059 -0.010 0.000 1.050 105 L HN 0.554 nan 8.230 nan 0.000 0.476 106 K N 0.820 121.201 120.400 -0.031 0.000 2.550 106 K HA 0.373 4.693 4.320 -0.000 0.000 0.252 106 K C -1.978 174.594 176.600 -0.047 0.000 0.943 106 K CA -0.627 55.640 56.287 -0.033 0.000 0.806 106 K CB 2.456 34.949 32.500 -0.012 0.000 1.289 106 K HN -0.182 nan 8.250 nan 0.000 0.435 107 L N 3.737 124.919 121.223 -0.069 0.000 2.462 107 L HA 0.511 4.851 4.340 -0.000 0.000 0.255 107 L C -0.395 176.447 176.870 -0.046 0.000 1.076 107 L CA -0.016 54.777 54.840 -0.078 0.000 0.920 107 L CB 1.136 43.096 42.059 -0.165 0.000 1.214 107 L HN 0.737 nan 8.230 nan 0.000 0.472 108 G N 1.639 110.428 108.800 -0.018 0.000 2.502 108 G HA2 0.306 4.266 3.960 -0.000 0.000 0.305 108 G HA3 0.306 4.266 3.960 -0.000 0.000 0.305 108 G C 0.640 175.539 174.900 -0.000 0.000 1.190 108 G CA -0.611 44.485 45.100 -0.007 0.000 0.933 108 G HN 0.593 nan 8.290 nan 0.000 0.503 109 R N -1.177 119.324 120.500 0.002 0.000 2.153 109 R HA -0.169 4.171 4.340 -0.000 0.000 0.252 109 R C 2.253 178.564 176.300 0.017 0.000 1.158 109 R CA 2.249 58.354 56.100 0.008 0.000 0.975 109 R CB -0.182 30.122 30.300 0.007 0.000 0.871 109 R HN 0.659 nan 8.270 nan 0.000 0.450 110 T N -4.273 110.294 114.554 0.021 0.000 3.009 110 T HA 0.276 4.626 4.350 -0.000 0.000 0.267 110 T C -0.004 174.723 174.700 0.044 0.000 0.942 110 T CA -0.378 61.741 62.100 0.032 0.000 0.883 110 T CB 0.598 69.483 68.868 0.027 0.000 1.192 110 T HN -0.105 nan 8.240 nan 0.000 0.524 111 L N 1.648 122.895 121.223 0.041 0.000 2.455 111 L HA 0.853 5.193 4.340 -0.000 0.000 0.264 111 L C -1.051 175.852 176.870 0.055 0.000 0.968 111 L CA -0.935 53.938 54.840 0.055 0.000 0.827 111 L CB 2.071 44.154 42.059 0.039 0.000 1.317 111 L HN 0.335 nan 8.230 nan 0.000 0.407 112 A N 3.381 126.259 122.820 0.097 0.000 2.350 112 A HA 0.921 5.241 4.320 -0.000 0.000 0.324 112 A C -1.380 176.285 177.584 0.134 0.000 1.118 112 A CA -0.555 51.536 52.037 0.090 0.000 0.783 112 A CB 1.595 20.642 19.000 0.079 0.000 1.236 112 A HN 0.401 nan 8.150 nan 0.000 0.457 113 V N 0.935 120.896 119.914 0.078 0.000 2.656 113 V HA 0.869 4.989 4.120 -0.000 0.000 0.307 113 V C 0.460 176.588 176.094 0.056 0.000 1.051 113 V CA -0.010 62.332 62.300 0.069 0.000 0.893 113 V CB 1.900 33.739 31.823 0.026 0.000 0.999 113 V HN 1.386 nan 8.190 nan 0.000 0.426 114 G N 2.292 111.133 108.800 0.068 0.000 2.696 114 G HA2 0.742 4.702 3.960 -0.000 0.000 0.295 114 G HA3 0.742 4.702 3.960 -0.000 0.000 0.295 114 G C -1.971 172.937 174.900 0.015 0.000 1.398 114 G CA -0.501 44.623 45.100 0.040 0.000 0.920 114 G HN 0.763 nan 8.290 nan 0.000 0.492 115 D N -0.797 119.601 120.400 -0.004 0.000 2.533 115 D HA 0.774 5.414 4.640 -0.000 0.000 0.247 115 D C -0.575 175.707 176.300 -0.031 0.000 1.056 115 D CA -0.943 53.039 54.000 -0.029 0.000 1.054 115 D CB 2.131 42.911 40.800 -0.034 0.000 1.400 115 D HN 0.614 nan 8.370 nan 0.000 0.533 116 I N -0.547 119.989 120.570 -0.056 0.000 2.743 116 I HA 0.328 4.498 4.170 -0.000 0.000 0.292 116 I C -1.883 174.176 176.117 -0.096 0.000 1.343 116 I CA -0.911 60.356 61.300 -0.056 0.000 1.038 116 I CB 1.533 39.495 38.000 -0.063 0.000 1.311 116 I HN 0.398 nan 8.210 nan 0.000 0.426 117 L N 7.019 128.190 121.223 -0.086 0.000 2.307 117 L HA 0.478 4.818 4.340 -0.000 0.000 0.284 117 L C -1.154 175.523 176.870 -0.321 0.000 1.023 117 L CA -0.891 53.799 54.840 -0.249 0.000 0.810 117 L CB 1.653 43.565 42.059 -0.245 0.000 1.231 117 L HN 0.417 nan 8.230 nan 0.000 0.423 118 L N 4.013 124.979 121.223 -0.429 0.000 2.282 118 L HA 0.513 4.853 4.340 -0.000 0.000 0.288 118 L C -0.676 175.897 176.870 -0.495 0.000 1.033 118 L CA 0.258 54.933 54.840 -0.275 0.000 0.807 118 L CB 1.062 43.050 42.059 -0.119 0.000 1.209 118 L HN 0.215 nan 8.230 nan 0.000 0.423 119 F N 0.387 120.351 119.950 0.024 0.000 2.532 119 F HA 0.451 4.977 4.527 -0.000 0.000 0.321 119 F C 0.701 176.519 175.800 0.030 0.000 1.089 119 F CA -0.763 57.252 58.000 0.025 0.000 0.926 119 F CB 1.894 40.904 39.000 0.017 0.000 1.168 119 F HN 0.249 nan 8.300 nan 0.000 0.459 120 S N 1.575 117.395 115.700 0.199 0.000 2.488 120 S HA 0.030 4.500 4.470 -0.000 0.000 0.278 120 S C -0.036 174.643 174.600 0.132 0.000 1.259 120 S CA -0.480 57.800 58.200 0.133 0.000 1.061 120 S CB 0.115 63.370 63.200 0.092 0.000 0.910 120 S HN 0.624 nan 8.310 nan 0.000 0.491 121 E N 2.621 122.877 120.200 0.093 0.000 2.529 121 E HA 0.311 4.661 4.350 -0.000 0.000 0.259 121 E C 0.735 177.358 176.600 0.037 0.000 0.966 121 E CA 0.700 57.133 56.400 0.055 0.000 0.937 121 E CB 0.045 29.765 29.700 0.034 0.000 0.923 121 E HN 0.865 nan 8.360 nan 0.000 0.468 125 A N 4.524 127.454 122.820 0.183 0.000 2.409 125 A HA 0.444 4.764 4.320 -0.000 0.000 0.267 125 A C -2.166 175.521 177.584 0.171 0.000 1.127 125 A CA -0.915 51.220 52.037 0.164 0.000 0.795 125 A CB -0.270 18.781 19.000 0.085 0.000 1.061 125 A HN -0.123 nan 8.150 nan 0.000 0.502 126 P HA 0.078 nan 4.420 nan 0.000 0.268 126 P C 1.063 178.258 177.300 -0.175 0.000 1.205 126 P CA -0.002 62.889 63.100 -0.348 0.000 0.771 126 P CB 0.975 32.324 31.700 -0.585 0.000 0.858 127 V N 0.181 119.993 119.914 -0.169 0.000 2.649 127 V HA 0.336 4.456 4.120 -0.000 0.000 0.248 127 V C 0.740 176.808 176.094 -0.042 0.000 1.054 127 V CA 1.337 63.611 62.300 -0.045 0.000 1.073 127 V CB -0.963 30.870 31.823 0.018 0.000 0.699 127 V HN 0.717 nan 8.190 nan 0.000 0.463 128 A N 0.737 123.476 122.820 -0.135 0.000 2.594 128 A HA 0.924 5.244 4.320 -0.000 0.000 0.291 128 A C -0.593 176.849 177.584 -0.237 0.000 1.105 128 A CA -0.825 51.115 52.037 -0.162 0.000 0.694 128 A CB 1.678 20.600 19.000 -0.130 0.000 1.291 128 A HN 0.759 nan 8.150 nan 0.000 0.410 129 R N -0.477 119.876 120.500 -0.246 0.000 2.808 129 R HA 0.898 5.238 4.340 -0.000 0.000 0.272 129 R C -0.736 175.427 176.300 -0.229 0.000 0.995 129 R CA -0.240 55.730 56.100 -0.217 0.000 0.917 129 R CB 1.788 31.988 30.300 -0.167 0.000 1.217 129 R HN 1.014 nan 8.270 nan 0.000 0.471 130 S N 0.038 115.628 115.700 -0.183 0.000 2.537 130 S HA 0.616 5.086 4.470 -0.000 0.000 0.270 130 S C -1.083 173.439 174.600 -0.131 0.000 1.142 130 S CA -0.524 57.567 58.200 -0.182 0.000 0.870 130 S CB 1.984 65.056 63.200 -0.213 0.000 1.112 130 S HN 0.691 nan 8.310 nan 0.000 0.466 134 Y N 1.120 121.440 120.300 0.034 0.000 2.477 134 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 134 Y C 0.588 176.518 175.900 0.050 0.000 0.981 134 Y CA -1.052 57.085 58.100 0.060 0.000 1.033 134 Y CB 1.978 40.496 38.460 0.096 0.000 1.245 134 Y HN 0.718 nan 8.280 nan 0.000 0.455 135 S N 2.326 118.139 115.700 0.188 0.000 2.578 135 S HA 0.773 5.243 4.470 -0.000 0.000 0.283 135 S C -0.739 173.947 174.600 0.142 0.000 1.195 135 S CA -0.685 57.594 58.200 0.131 0.000 1.050 135 S CB 0.885 64.135 63.200 0.083 0.000 1.012 135 S HN 0.535 nan 8.310 nan 0.000 0.511 136 I N 2.825 123.456 120.570 0.101 0.000 2.359 136 I HA 0.350 4.520 4.170 -0.000 0.000 0.284 136 I C -2.298 173.858 176.117 0.066 0.000 1.018 136 I CA -2.315 59.036 61.300 0.085 0.000 1.173 136 I CB 1.316 39.352 38.000 0.061 0.000 1.326 136 I HN 0.453 nan 8.210 nan 0.000 0.462 137 P HA 0.113 nan 4.420 nan 0.000 0.272 137 P C -2.250 175.075 177.300 0.042 0.000 1.248 137 P CA -0.482 62.650 63.100 0.053 0.000 0.799 137 P CB -0.304 31.431 31.700 0.059 0.000 0.997 138 P HA 0.000 nan 4.420 nan 0.000 0.216 138 P CA 0.000 63.116 63.100 0.027 0.000 0.800 138 P CB 0.000 31.713 31.700 0.022 0.000 0.726