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 3fzb_1_C DATA FIRST_RESID 3 DATA SEQUENCE HMKHTELRAA VLDALEKHDT GATFFDGRPA VFDEADFPAV AVYLTGAEYT DATA SEQUENCE GEELXSDTWQ AELHIEVFLP XQVPDSELDA WMESRIYPVM SDIPALSDLI DATA SEQUENCE TSMVASGYDY RRDDDXGLWS SADLTYVITY EM 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.310 175.328 -0.030 0.000 0.993 3 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 3 H CB 0.000 29.749 29.762 -0.022 0.000 1.292 4 M N 1.087 120.664 119.600 -0.039 0.000 2.114 4 M HA 0.644 5.122 4.480 -0.002 0.000 0.293 4 M C 1.587 177.854 176.300 -0.054 0.000 1.201 4 M CA 0.665 55.928 55.300 -0.063 0.000 1.107 4 M CB -0.712 31.829 32.600 -0.097 0.000 1.405 4 M HN 0.908 nan 8.290 nan 0.000 0.486 5 K N -0.504 119.850 120.400 -0.077 0.000 2.001 5 K HA -0.161 4.158 4.320 -0.002 0.000 0.214 5 K C 1.868 178.464 176.600 -0.006 0.000 1.050 5 K CA 2.942 59.202 56.287 -0.046 0.000 0.934 5 K CB -0.884 31.607 32.500 -0.016 0.000 0.718 5 K HN 0.896 nan 8.250 nan 0.000 0.443 6 H N -1.225 117.767 119.070 -0.130 0.000 2.353 6 H HA -0.129 4.426 4.556 -0.002 0.000 0.298 6 H C 1.824 177.103 175.328 -0.082 0.000 1.103 6 H CA 1.467 57.444 56.048 -0.117 0.000 1.293 6 H CB 0.034 29.761 29.762 -0.058 0.000 1.372 6 H HN 0.274 nan 8.280 nan 0.000 0.501 7 T N 0.614 115.212 114.554 0.072 0.000 2.674 7 T HA -0.152 4.197 4.350 -0.002 0.000 0.265 7 T C 1.772 176.470 174.700 -0.005 0.000 1.039 7 T CA 1.417 63.532 62.100 0.026 0.000 1.150 7 T CB -0.223 68.651 68.868 0.009 0.000 0.864 7 T HN 0.465 nan 8.240 nan 0.000 0.427 8 E N 0.812 121.000 120.200 -0.020 0.000 2.070 8 E HA -0.133 4.216 4.350 -0.002 0.000 0.197 8 E C 2.277 178.845 176.600 -0.052 0.000 1.004 8 E CA 1.066 57.444 56.400 -0.036 0.000 0.805 8 E CB -0.411 29.266 29.700 -0.039 0.000 0.744 8 E HN 0.430 nan 8.360 nan 0.000 0.451 9 L N 0.384 121.559 121.223 -0.079 0.000 1.970 9 L HA -0.211 4.128 4.340 -0.002 0.000 0.212 9 L C 2.667 179.492 176.870 -0.074 0.000 1.071 9 L CA 1.431 56.203 54.840 -0.112 0.000 0.751 9 L CB -0.477 41.458 42.059 -0.206 0.000 0.889 9 L HN 0.058 nan 8.230 nan 0.000 0.432 10 R N -0.116 120.356 120.500 -0.047 0.000 2.120 10 R HA -0.121 4.217 4.340 -0.002 0.000 0.234 10 R C 2.415 178.709 176.300 -0.010 0.000 1.123 10 R CA 1.172 57.265 56.100 -0.012 0.000 0.975 10 R CB -0.470 29.844 30.300 0.025 0.000 0.866 10 R HN 0.391 nan 8.270 nan 0.000 0.446 11 A N 1.471 124.279 122.820 -0.020 0.000 1.877 11 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 11 A C 2.411 179.970 177.584 -0.041 0.000 1.186 11 A CA 1.674 53.694 52.037 -0.028 0.000 0.620 11 A CB -0.722 18.262 19.000 -0.027 0.000 0.822 11 A HN 0.382 nan 8.150 nan 0.000 0.443 12 A N -0.408 122.386 122.820 -0.044 0.000 1.873 12 A HA -0.105 4.213 4.320 -0.002 0.000 0.218 12 A C 2.267 179.822 177.584 -0.048 0.000 1.193 12 A CA 2.258 54.266 52.037 -0.048 0.000 0.629 12 A CB -1.215 17.754 19.000 -0.051 0.000 0.826 12 A HN 0.495 nan 8.150 nan 0.000 0.447 13 V N -0.027 119.862 119.914 -0.042 0.000 2.261 13 V HA -0.276 3.843 4.120 -0.002 0.000 0.246 13 V C 2.588 178.663 176.094 -0.032 0.000 1.047 13 V CA 2.042 64.324 62.300 -0.030 0.000 1.015 13 V CB -0.938 30.877 31.823 -0.014 0.000 0.642 13 V HN 0.559 nan 8.190 nan 0.000 0.446 14 L N -0.094 121.111 121.223 -0.031 0.000 2.042 14 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 14 L C 2.463 179.213 176.870 -0.200 0.000 1.076 14 L CA 1.732 56.522 54.840 -0.084 0.000 0.749 14 L CB -0.763 41.272 42.059 -0.040 0.000 0.893 14 L HN 0.383 nan 8.230 nan 0.000 0.432 15 D N -0.042 120.279 120.400 -0.131 0.000 2.117 15 D HA -0.162 4.477 4.640 -0.002 0.000 0.197 15 D C 2.215 178.440 176.300 -0.124 0.000 0.987 15 D CA 1.562 55.482 54.000 -0.133 0.000 0.829 15 D CB 0.004 40.755 40.800 -0.082 0.000 0.961 15 D HN 0.349 nan 8.370 nan 0.000 0.460 16 A N 0.716 123.486 122.820 -0.083 0.000 1.933 16 A HA -0.109 4.210 4.320 -0.002 0.000 0.218 16 A C 2.397 179.959 177.584 -0.037 0.000 1.175 16 A CA 0.847 52.857 52.037 -0.045 0.000 0.628 16 A CB -0.733 18.250 19.000 -0.028 0.000 0.814 16 A HN 0.174 nan 8.150 nan 0.000 0.444 17 L N -0.689 120.487 121.223 -0.079 0.000 2.141 17 L HA -0.115 4.223 4.340 -0.002 0.000 0.209 17 L C 3.079 179.848 176.870 -0.169 0.000 1.094 17 L CA 1.547 56.369 54.840 -0.030 0.000 0.763 17 L CB -0.536 41.581 42.059 0.097 0.000 0.908 17 L HN 0.577 nan 8.230 nan 0.000 0.437 18 E N 0.616 120.528 120.200 -0.481 0.000 2.274 18 E HA -0.134 4.214 4.350 -0.002 0.000 0.194 18 E C 2.307 178.837 176.600 -0.116 0.000 0.996 18 E CA 1.357 57.483 56.400 -0.456 0.000 0.840 18 E CB -0.662 28.730 29.700 -0.514 0.000 0.772 18 E HN 0.574 nan 8.360 nan 0.000 0.491 19 K N -0.047 120.313 120.400 -0.068 0.000 2.167 19 K HA -0.019 4.300 4.320 -0.002 0.000 0.203 19 K C 1.849 178.469 176.600 0.033 0.000 1.052 19 K CA 1.055 57.333 56.287 -0.015 0.000 0.956 19 K CB -0.669 31.823 32.500 -0.014 0.000 0.735 19 K HN 0.669 nan 8.250 nan 0.000 0.451 20 H N 1.238 120.301 119.070 -0.011 0.000 2.562 20 H HA 0.006 4.561 4.556 -0.002 0.000 0.274 20 H C -0.559 174.790 175.328 0.034 0.000 1.038 20 H CA 0.547 56.602 56.048 0.011 0.000 1.161 20 H CB -0.325 29.448 29.762 0.020 0.000 1.318 20 H HN 0.497 nan 8.280 nan 0.000 0.617 21 D N -0.037 120.417 120.400 0.089 0.000 2.692 21 D HA -0.219 4.420 4.640 -0.002 0.000 0.233 21 D C 1.429 177.836 176.300 0.178 0.000 1.172 21 D CA 0.986 55.048 54.000 0.103 0.000 0.636 21 D CB -1.665 39.147 40.800 0.020 0.000 1.028 21 D HN 0.728 nan 8.370 nan 0.000 0.419 22 T N -0.841 113.905 114.554 0.320 0.000 2.896 22 T HA 0.076 4.425 4.350 -0.002 0.000 0.270 22 T C 1.854 176.697 174.700 0.238 0.000 1.104 22 T CA 2.349 64.632 62.100 0.306 0.000 1.115 22 T CB -0.273 68.902 68.868 0.512 0.000 0.843 22 T HN 0.979 nan 8.240 nan 0.000 0.523 23 G N -0.388 108.574 108.800 0.271 0.000 2.168 23 G HA2 0.183 4.142 3.960 -0.002 0.000 0.257 23 G HA3 0.183 4.142 3.960 -0.002 0.000 0.257 23 G C 0.280 175.299 174.900 0.199 0.000 0.997 23 G CA 0.721 45.948 45.100 0.213 0.000 0.708 23 G HN 1.642 nan 8.290 nan 0.000 0.520 24 A N -1.137 121.733 122.820 0.083 0.000 2.309 24 A HA 0.888 5.207 4.320 -0.002 0.000 0.317 24 A C 0.393 177.772 177.584 -0.341 0.000 1.134 24 A CA 0.307 52.255 52.037 -0.148 0.000 0.866 24 A CB 1.031 19.895 19.000 -0.225 0.000 1.329 24 A HN 0.642 nan 8.150 nan 0.000 0.477 25 T N 2.030 116.426 114.554 -0.262 0.000 2.875 25 T HA 0.416 4.765 4.350 -0.002 0.000 0.307 25 T C -0.594 173.920 174.700 -0.310 0.000 1.013 25 T CA 0.441 62.409 62.100 -0.219 0.000 0.970 25 T CB -1.145 67.625 68.868 -0.164 0.000 0.986 25 T HN 0.297 nan 8.240 nan 0.000 0.536 26 F N 2.484 122.389 119.950 -0.075 0.000 2.459 26 F HA 0.438 4.964 4.527 -0.001 0.000 0.346 26 F C 0.315 176.001 175.800 -0.191 0.000 1.128 26 F CA -0.667 57.331 58.000 -0.003 0.000 1.268 26 F CB 0.384 39.397 39.000 0.021 0.000 1.161 26 F HN 0.411 nan 8.300 nan 0.000 0.583 27 F N 0.888 120.957 119.950 0.199 0.000 2.536 27 F HA 0.195 4.721 4.527 -0.002 0.000 0.322 27 F C -0.372 175.507 175.800 0.131 0.000 1.144 27 F CA -1.197 56.866 58.000 0.106 0.000 0.924 27 F CB 1.392 40.405 39.000 0.021 0.000 1.181 27 F HN 0.291 nan 8.300 nan 0.000 0.438 28 D N 3.134 123.680 120.400 0.243 0.000 2.402 28 D HA 0.498 5.136 4.640 -0.002 0.000 0.235 28 D C 0.265 176.667 176.300 0.170 0.000 1.226 28 D CA 0.933 55.040 54.000 0.180 0.000 0.918 28 D CB 0.192 41.052 40.800 0.101 0.000 1.043 28 D HN 0.904 nan 8.370 nan 0.000 0.506 29 G N 2.961 111.887 108.800 0.209 0.000 2.587 29 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.686 29 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.686 29 G C -0.599 174.300 174.900 -0.000 0.000 1.236 29 G CA -1.008 44.166 45.100 0.123 0.000 0.820 29 G HN 0.588 nan 8.290 nan 0.000 0.645 30 R N 1.660 121.958 120.500 -0.337 0.000 2.404 30 R HA 0.306 4.645 4.340 -0.002 0.000 0.315 30 R C -1.421 174.603 176.300 -0.459 0.000 1.032 30 R CA -0.716 55.029 56.100 -0.592 0.000 0.992 30 R CB 0.161 29.890 30.300 -0.952 0.000 0.959 30 R HN 0.489 nan 8.270 nan 0.000 0.428 31 P HA 0.097 nan 4.420 nan 0.000 0.275 31 P C -0.565 176.252 177.300 -0.803 0.000 1.228 31 P CA -0.181 62.401 63.100 -0.864 0.000 0.786 31 P CB 1.648 32.319 31.700 -1.716 0.000 0.927 32 A N 3.666 126.125 122.820 -0.602 0.000 1.908 32 A HA 0.405 4.724 4.320 -0.002 0.000 0.217 32 A C 1.305 178.628 177.584 -0.436 0.000 1.378 32 A CA 1.291 53.082 52.037 -0.410 0.000 0.613 32 A CB -1.179 17.674 19.000 -0.245 0.000 1.053 32 A HN 0.563 nan 8.150 nan 0.000 0.484 33 V N -1.442 118.249 119.914 -0.372 0.000 2.997 33 V HA 0.644 4.763 4.120 -0.002 0.000 0.311 33 V C -0.439 175.401 176.094 -0.424 0.000 1.066 33 V CA -0.535 61.621 62.300 -0.240 0.000 1.039 33 V CB 0.732 32.493 31.823 -0.104 0.000 1.081 33 V HN 0.315 nan 8.190 nan 0.000 0.467 34 F N 0.822 120.736 119.950 -0.060 0.000 2.611 34 F HA 0.672 5.198 4.527 -0.001 0.000 0.324 34 F C -0.448 175.310 175.800 -0.070 0.000 1.061 34 F CA -1.131 56.791 58.000 -0.131 0.000 0.954 34 F CB 2.270 41.259 39.000 -0.018 0.000 1.301 34 F HN 0.689 nan 8.300 nan 0.000 0.482 35 D N 0.175 120.637 120.400 0.103 0.000 2.498 35 D HA 0.280 4.919 4.640 -0.002 0.000 0.247 35 D C 0.469 176.672 176.300 -0.162 0.000 1.070 35 D CA -0.226 53.779 54.000 0.009 0.000 0.842 35 D CB 1.417 42.215 40.800 -0.002 0.000 1.361 35 D HN 0.586 nan 8.370 nan 0.000 0.484 36 E N 2.034 122.250 120.200 0.026 0.000 2.147 36 E HA -0.271 4.078 4.350 -0.002 0.000 0.199 36 E C 1.662 178.241 176.600 -0.036 0.000 1.005 36 E CA 1.325 57.793 56.400 0.113 0.000 0.810 36 E CB -0.056 29.742 29.700 0.162 0.000 0.736 36 E HN 0.581 nan 8.360 nan 0.000 0.460 37 A N 1.568 124.348 122.820 -0.066 0.000 2.070 37 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 37 A C 1.594 179.093 177.584 -0.143 0.000 1.159 37 A CA 1.441 53.441 52.037 -0.061 0.000 0.656 37 A CB -0.223 18.756 19.000 -0.034 0.000 0.800 37 A HN 0.130 nan 8.150 nan 0.000 0.453 38 D N -0.019 120.192 120.400 -0.314 0.000 2.097 38 D HA -0.084 4.554 4.640 -0.002 0.000 0.195 38 D C 0.347 176.444 176.300 -0.338 0.000 0.989 38 D CA 0.640 54.439 54.000 -0.334 0.000 0.827 38 D CB -0.479 40.115 40.800 -0.342 0.000 0.966 38 D HN 0.525 nan 8.370 nan 0.000 0.456 39 F N 2.523 122.419 119.950 -0.091 0.000 2.607 39 F HA 0.072 4.598 4.527 -0.001 0.000 0.374 39 F C -1.369 174.386 175.800 -0.075 0.000 1.104 39 F CA -1.570 56.348 58.000 -0.137 0.000 1.296 39 F CB -0.322 38.589 39.000 -0.148 0.000 1.085 39 F HN -0.093 nan 8.300 nan 0.000 0.584 40 P HA 0.314 nan 4.420 nan 0.000 0.281 40 P C -1.107 176.147 177.300 -0.077 0.000 1.252 40 P CA -0.253 62.820 63.100 -0.045 0.000 0.778 40 P CB 1.451 33.014 31.700 -0.229 0.000 0.895 41 A N 3.088 125.892 122.820 -0.027 0.000 2.322 41 A HA 0.715 5.034 4.320 -0.002 0.000 0.327 41 A C -0.904 176.725 177.584 0.075 0.000 1.134 41 A CA -0.725 51.332 52.037 0.032 0.000 0.831 41 A CB 1.510 20.568 19.000 0.098 0.000 1.288 41 A HN 0.371 nan 8.150 nan 0.000 0.472 42 V N 0.619 120.601 119.914 0.112 0.000 2.612 42 V HA 0.623 4.742 4.120 -0.002 0.000 0.301 42 V C 0.014 176.323 176.094 0.358 0.000 1.059 42 V CA -0.174 62.232 62.300 0.176 0.000 0.886 42 V CB 1.438 33.267 31.823 0.011 0.000 1.007 42 V HN 1.351 nan 8.190 nan 0.000 0.426 43 A N 4.888 127.970 122.820 0.436 0.000 2.324 43 A HA 0.919 5.238 4.320 -0.002 0.000 0.330 43 A C -0.879 176.915 177.584 0.350 0.000 1.165 43 A CA -0.552 51.763 52.037 0.464 0.000 0.813 43 A CB 1.658 20.983 19.000 0.542 0.000 1.197 43 A HN 0.692 nan 8.150 nan 0.000 0.484 44 V N 3.213 123.325 119.914 0.330 0.000 2.487 44 V HA 0.705 4.823 4.120 -0.002 0.000 0.298 44 V C -0.884 175.350 176.094 0.232 0.000 1.028 44 V CA -0.243 62.152 62.300 0.158 0.000 0.860 44 V CB 0.774 32.684 31.823 0.145 0.000 0.991 44 V HN 1.021 nan 8.190 nan 0.000 0.427 45 Y N 3.208 123.568 120.300 0.099 0.000 2.741 45 Y HA 0.800 5.349 4.550 -0.002 0.000 0.339 45 Y C -1.732 174.220 175.900 0.085 0.000 1.226 45 Y CA -1.635 56.497 58.100 0.054 0.000 1.072 45 Y CB 1.149 39.612 38.460 0.006 0.000 1.331 45 Y HN 0.393 nan 8.280 nan 0.000 0.453 46 L N 2.008 123.377 121.223 0.243 0.000 2.330 46 L HA 0.931 5.270 4.340 -0.002 0.000 0.271 46 L C -0.283 176.744 176.870 0.262 0.000 1.013 46 L CA -0.826 54.115 54.840 0.168 0.000 0.816 46 L CB 2.402 44.416 42.059 -0.076 0.000 1.287 46 L HN 0.999 nan 8.230 nan 0.000 0.435 47 T N -3.242 111.476 114.554 0.272 0.000 2.864 47 T HA 0.526 4.874 4.350 -0.002 0.000 0.299 47 T C 0.526 175.351 174.700 0.207 0.000 1.166 47 T CA -0.181 62.061 62.100 0.237 0.000 1.007 47 T CB 1.635 70.674 68.868 0.285 0.000 1.219 47 T HN 0.981 nan 8.240 nan 0.000 0.506 48 G N 0.595 109.499 108.800 0.174 0.000 2.450 48 G HA2 0.083 4.042 3.960 -0.002 0.000 0.302 48 G HA3 0.083 4.042 3.960 -0.002 0.000 0.302 48 G C 0.444 175.461 174.900 0.195 0.000 0.957 48 G CA 0.084 45.280 45.100 0.160 0.000 1.005 48 G HN 1.578 nan 8.290 nan 0.000 0.514 49 A N 0.342 123.318 122.820 0.260 0.000 2.410 49 A HA 0.585 4.904 4.320 -0.002 0.000 0.292 49 A C 0.623 178.482 177.584 0.459 0.000 1.232 49 A CA 0.417 52.694 52.037 0.400 0.000 0.893 49 A CB 0.142 19.420 19.000 0.463 0.000 1.131 49 A HN 0.918 nan 8.150 nan 0.000 0.530 50 E N 2.140 122.500 120.200 0.267 0.000 2.256 50 E HA 0.478 4.827 4.350 -0.002 0.000 0.267 50 E C -1.068 175.170 176.600 -0.602 0.000 0.892 50 E CA -0.904 55.453 56.400 -0.073 0.000 0.775 50 E CB 1.190 30.846 29.700 -0.073 0.000 1.207 50 E HN 0.543 nan 8.360 nan 0.000 0.420 51 Y N 1.927 121.369 120.300 -1.430 0.000 2.377 51 Y HA 0.181 4.730 4.550 -0.002 0.000 0.330 51 Y C 0.650 176.088 175.900 -0.769 0.000 1.108 51 Y CA 0.595 57.615 58.100 -1.800 0.000 1.308 51 Y CB 1.284 38.842 38.460 -1.503 0.000 1.216 51 Y HN 0.729 nan 8.280 nan 0.000 0.518 52 T N 1.837 115.587 114.554 -1.340 0.000 3.091 52 T HA 0.627 4.976 4.350 -0.002 0.000 0.277 52 T C 0.451 174.598 174.700 -0.921 0.000 0.996 52 T CA 0.090 61.651 62.100 -0.898 0.000 0.897 52 T CB -0.415 68.172 68.868 -0.469 0.000 1.109 52 T HN 1.358 nan 8.240 nan 0.000 0.534 53 G N 0.927 108.811 108.800 -1.526 0.000 2.354 53 G HA2 0.197 4.156 3.960 -0.002 0.000 0.582 53 G HA3 0.197 4.156 3.960 -0.002 0.000 0.582 53 G C -1.794 173.005 174.900 -0.169 0.000 1.316 53 G CA -1.049 43.685 45.100 -0.610 0.000 0.995 53 G HN 0.396 nan 8.290 nan 0.000 0.573 54 E N -0.213 119.992 120.200 0.010 0.000 2.222 54 E HA 0.611 4.960 4.350 -0.002 0.000 0.272 54 E C -0.554 176.057 176.600 0.019 0.000 0.982 54 E CA -0.609 55.831 56.400 0.067 0.000 0.842 54 E CB 2.120 31.874 29.700 0.091 0.000 1.144 54 E HN 0.460 nan 8.360 nan 0.000 0.397 55 E N 2.212 122.432 120.200 0.033 0.000 4.230 55 E HA 0.200 4.548 4.350 -0.002 0.000 0.216 55 E C -0.770 175.847 176.600 0.029 0.000 1.132 55 E CA -0.014 56.398 56.400 0.020 0.000 1.404 55 E CB 0.177 29.885 29.700 0.013 0.000 1.183 55 E HN 0.458 nan 8.360 nan 0.000 0.431 59 D N 1.481 121.988 120.400 0.178 0.000 2.249 59 D HA 0.737 5.376 4.640 -0.002 0.000 0.246 59 D C 0.499 176.982 176.300 0.305 0.000 1.114 59 D CA 0.185 54.370 54.000 0.308 0.000 0.854 59 D CB 0.894 41.947 40.800 0.421 0.000 1.132 59 D HN 1.127 nan 8.370 nan 0.000 0.461 60 T N -1.328 113.325 114.554 0.163 0.000 2.902 60 T HA 0.659 5.008 4.350 -0.002 0.000 0.283 60 T C -0.832 173.847 174.700 -0.035 0.000 1.009 60 T CA -0.705 61.426 62.100 0.052 0.000 1.051 60 T CB 0.903 69.719 68.868 -0.086 0.000 0.999 60 T HN 0.555 nan 8.240 nan 0.000 0.474 61 W N 0.521 121.585 121.300 -0.393 0.000 2.975 61 W HA 0.640 5.298 4.660 -0.002 0.000 0.342 61 W C -0.314 175.917 176.519 -0.480 0.000 1.168 61 W CA -0.785 56.276 57.345 -0.474 0.000 1.141 61 W CB 2.043 31.116 29.460 -0.645 0.000 1.445 61 W HN 0.890 nan 8.180 nan 0.000 0.560 62 Q N 1.355 121.137 119.800 -0.030 0.000 2.359 62 Q HA 0.783 5.122 4.340 -0.002 0.000 0.274 62 Q C -1.364 174.788 176.000 0.253 0.000 1.074 62 Q CA -0.593 55.257 55.803 0.078 0.000 0.810 62 Q CB 2.429 31.169 28.738 0.003 0.000 1.342 62 Q HN 0.634 nan 8.270 nan 0.000 0.427 63 A N 2.610 125.618 122.820 0.315 0.000 2.564 63 A HA 0.533 4.852 4.320 -0.002 0.000 0.291 63 A C -1.842 175.856 177.584 0.191 0.000 1.102 63 A CA -0.672 51.540 52.037 0.291 0.000 0.660 63 A CB 1.959 21.191 19.000 0.387 0.000 1.283 63 A HN 0.732 nan 8.150 nan 0.000 0.430 64 E N 0.459 120.747 120.200 0.147 0.000 2.145 64 E HA 0.460 4.809 4.350 -0.002 0.000 0.262 64 E C -1.452 175.170 176.600 0.037 0.000 0.883 64 E CA -0.643 55.796 56.400 0.065 0.000 0.748 64 E CB 1.127 30.863 29.700 0.060 0.000 1.140 64 E HN 0.593 nan 8.360 nan 0.000 0.417 65 L N 5.947 127.161 121.223 -0.015 0.000 2.315 65 L HA 0.248 4.586 4.340 -0.002 0.000 0.283 65 L C -0.854 175.911 176.870 -0.174 0.000 1.089 65 L CA 0.052 54.870 54.840 -0.036 0.000 0.833 65 L CB 0.278 42.340 42.059 0.004 0.000 1.170 65 L HN 0.574 nan 8.230 nan 0.000 0.442 66 H N 5.603 124.479 119.070 -0.325 0.000 2.544 66 H HA 0.586 5.141 4.556 -0.002 0.000 0.342 66 H C -0.819 174.248 175.328 -0.435 0.000 1.185 66 H CA -0.570 55.166 56.048 -0.520 0.000 1.264 66 H CB 2.077 31.143 29.762 -1.160 0.000 1.607 66 H HN 0.547 nan 8.280 nan 0.000 0.550 67 I N 1.630 122.065 120.570 -0.226 0.000 2.608 67 I HA 0.034 4.203 4.170 -0.002 0.000 0.280 67 I C -0.692 175.339 176.117 -0.143 0.000 1.186 67 I CA -0.027 61.203 61.300 -0.118 0.000 1.081 67 I CB 2.051 40.013 38.000 -0.063 0.000 1.272 67 I HN 0.504 nan 8.210 nan 0.000 0.460 68 E N 5.746 125.909 120.200 -0.063 0.000 2.171 68 E HA 0.673 5.022 4.350 -0.002 0.000 0.271 68 E C -1.464 175.035 176.600 -0.168 0.000 0.916 68 E CA -0.680 55.622 56.400 -0.165 0.000 0.774 68 E CB 2.020 31.649 29.700 -0.119 0.000 1.128 68 E HN 0.291 nan 8.360 nan 0.000 0.403 69 V N 4.913 124.629 119.914 -0.330 0.000 2.481 69 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 69 V C -0.694 175.070 176.094 -0.551 0.000 1.042 69 V CA -0.381 61.729 62.300 -0.317 0.000 0.928 69 V CB 0.774 32.437 31.823 -0.266 0.000 0.986 69 V HN 0.563 nan 8.190 nan 0.000 0.462 70 F N 4.737 124.487 119.950 -0.333 0.000 2.493 70 F HA 0.690 5.215 4.527 -0.003 0.000 0.329 70 F C -0.078 175.508 175.800 -0.356 0.000 1.126 70 F CA -0.448 57.369 58.000 -0.306 0.000 0.937 70 F CB 1.505 40.291 39.000 -0.356 0.000 1.146 70 F HN 0.171 nan 8.300 nan 0.000 0.442 71 L N 3.752 124.843 121.223 -0.220 0.000 2.301 71 L HA 0.648 4.987 4.340 -0.002 0.000 0.264 71 L C -2.406 174.199 176.870 -0.442 0.000 1.016 71 L CA -2.283 52.380 54.840 -0.296 0.000 0.821 71 L CB 2.254 44.161 42.059 -0.253 0.000 1.346 71 L HN 0.311 nan 8.230 nan 0.000 0.429 75 V N 2.777 122.653 119.914 -0.063 0.000 3.078 75 V HA 0.956 5.075 4.120 -0.002 0.000 0.311 75 V C -2.231 173.846 176.094 -0.027 0.000 1.138 75 V CA -1.859 60.418 62.300 -0.038 0.000 1.007 75 V CB 2.407 34.209 31.823 -0.034 0.000 1.045 75 V HN 0.941 nan 8.190 nan 0.000 0.432 76 P HA 0.186 nan 4.420 nan 0.000 0.268 76 P C -0.273 177.026 177.300 -0.001 0.000 1.204 76 P CA 0.080 63.169 63.100 -0.018 0.000 0.768 76 P CB 0.698 32.393 31.700 -0.008 0.000 0.842 77 D N 1.928 122.302 120.400 -0.043 0.000 2.265 77 D HA -0.130 4.509 4.640 -0.002 0.000 0.208 77 D C 2.292 178.635 176.300 0.072 0.000 0.977 77 D CA 1.891 55.876 54.000 -0.026 0.000 0.871 77 D CB -0.470 40.118 40.800 -0.353 0.000 0.925 77 D HN 0.584 nan 8.370 nan 0.000 0.485 78 S N 0.575 116.294 115.700 0.031 0.000 2.382 78 S HA -0.213 4.256 4.470 -0.002 0.000 0.228 78 S C 1.926 176.596 174.600 0.117 0.000 1.027 78 S CA 1.408 59.648 58.200 0.065 0.000 0.991 78 S CB -0.355 62.864 63.200 0.032 0.000 0.823 78 S HN 0.265 nan 8.310 nan 0.000 0.469 79 E N 0.264 120.529 120.200 0.108 0.000 2.106 79 E HA -0.046 4.303 4.350 -0.002 0.000 0.192 79 E C 1.907 178.631 176.600 0.206 0.000 0.984 79 E CA 0.599 57.084 56.400 0.142 0.000 0.806 79 E CB -0.157 29.605 29.700 0.103 0.000 0.750 79 E HN 0.675 nan 8.360 nan 0.000 0.458 80 L N 1.018 122.355 121.223 0.190 0.000 2.017 80 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 80 L C 2.184 179.246 176.870 0.320 0.000 1.073 80 L CA 1.316 56.288 54.840 0.220 0.000 0.745 80 L CB -0.389 41.810 42.059 0.232 0.000 0.894 80 L HN 0.123 nan 8.230 nan 0.000 0.432 81 D N 0.147 120.758 120.400 0.351 0.000 2.123 81 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 81 D C 2.219 178.702 176.300 0.304 0.000 0.992 81 D CA 1.522 55.745 54.000 0.372 0.000 0.833 81 D CB -0.127 40.844 40.800 0.286 0.000 0.954 81 D HN 0.326 nan 8.370 nan 0.000 0.455 82 A N -0.279 122.691 122.820 0.249 0.000 1.972 82 A HA -0.173 4.145 4.320 -0.002 0.000 0.219 82 A C 2.133 179.850 177.584 0.222 0.000 1.169 82 A CA 1.138 53.297 52.037 0.202 0.000 0.635 82 A CB -1.046 18.055 19.000 0.168 0.000 0.810 82 A HN 0.326 nan 8.150 nan 0.000 0.446 83 W N -0.221 121.137 121.300 0.097 0.000 2.409 83 W HA -0.121 4.538 4.660 -0.002 0.000 0.299 83 W C 2.348 178.904 176.519 0.062 0.000 1.203 83 W CA 1.691 59.079 57.345 0.071 0.000 1.298 83 W CB -0.141 29.346 29.460 0.046 0.000 1.127 83 W HN 0.166 nan 8.180 nan 0.000 0.528 84 M N 0.413 120.202 119.600 0.316 0.000 2.315 84 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 84 M C 2.347 178.744 176.300 0.163 0.000 1.075 84 M CA 2.606 57.985 55.300 0.131 0.000 1.093 84 M CB -1.934 30.716 32.600 0.083 0.000 1.251 84 M HN 0.217 nan 8.290 nan 0.000 0.449 85 E N -0.257 120.201 120.200 0.429 0.000 2.333 85 E HA -0.158 4.191 4.350 -0.002 0.000 0.200 85 E C 2.107 178.830 176.600 0.205 0.000 1.010 85 E CA 1.743 58.447 56.400 0.507 0.000 0.841 85 E CB -0.919 28.964 29.700 0.305 0.000 0.757 85 E HN 0.545 nan 8.360 nan 0.000 0.508 86 S N -1.390 114.363 115.700 0.088 0.000 2.421 86 S HA 0.033 4.502 4.470 -0.002 0.000 0.224 86 S C 2.024 176.571 174.600 -0.089 0.000 1.035 86 S CA 1.053 59.241 58.200 -0.020 0.000 0.953 86 S CB 0.062 63.205 63.200 -0.095 0.000 0.810 86 S HN 0.583 nan 8.310 nan 0.000 0.497 87 R N -0.778 119.608 120.500 -0.189 0.000 2.507 87 R HA 0.390 4.729 4.340 -0.002 0.000 0.230 87 R C 1.482 177.641 176.300 -0.235 0.000 0.897 87 R CA -0.025 55.924 56.100 -0.251 0.000 1.006 87 R CB 0.090 30.071 30.300 -0.531 0.000 1.341 87 R HN 0.280 nan 8.270 nan 0.000 0.604 88 I N 0.035 120.525 120.570 -0.133 0.000 2.405 88 I HA -0.056 4.113 4.170 -0.002 0.000 0.236 88 I C 1.780 177.843 176.117 -0.090 0.000 1.071 88 I CA 1.289 62.518 61.300 -0.119 0.000 1.398 88 I CB -1.176 36.728 38.000 -0.160 0.000 1.162 88 I HN -0.008 nan 8.210 nan 0.000 0.432 89 Y N 1.362 121.658 120.300 -0.007 0.000 2.132 89 Y HA -0.203 4.346 4.550 -0.002 0.000 0.280 89 Y C -0.122 175.762 175.900 -0.026 0.000 1.193 89 Y CA 2.106 60.216 58.100 0.017 0.000 1.157 89 Y CB -2.561 35.924 38.460 0.042 0.000 0.966 89 Y HN 0.252 nan 8.280 nan 0.000 0.511 90 P HA -0.169 nan 4.420 nan 0.000 0.215 90 P C 1.846 179.123 177.300 -0.039 0.000 1.153 90 P CA 1.901 65.006 63.100 0.008 0.000 0.853 90 P CB -0.027 31.651 31.700 -0.036 0.000 0.788 91 V N -0.726 119.101 119.914 -0.146 0.000 2.216 91 V HA -0.261 3.857 4.120 -0.002 0.000 0.243 91 V C 2.363 178.440 176.094 -0.028 0.000 1.044 91 V CA 1.866 64.105 62.300 -0.102 0.000 0.995 91 V CB -1.344 30.398 31.823 -0.135 0.000 0.633 91 V HN 0.056 nan 8.190 nan 0.000 0.446 92 M N 0.739 120.339 119.600 -0.001 0.000 2.255 92 M HA -0.215 4.264 4.480 -0.002 0.000 0.259 92 M C 2.488 178.788 176.300 -0.000 0.000 1.071 92 M CA 2.064 57.368 55.300 0.006 0.000 1.074 92 M CB -2.107 30.567 32.600 0.124 0.000 1.384 92 M HN 0.626 nan 8.290 nan 0.000 0.415 93 S N -0.138 115.590 115.700 0.047 0.000 2.392 93 S HA -0.143 4.326 4.470 -0.002 0.000 0.232 93 S C 0.954 175.551 174.600 -0.004 0.000 1.041 93 S CA 2.109 60.331 58.200 0.037 0.000 1.026 93 S CB -0.298 62.928 63.200 0.044 0.000 0.845 93 S HN 0.536 nan 8.310 nan 0.000 0.465 94 D N -1.014 119.378 120.400 -0.015 0.000 2.312 94 D HA 0.361 4.999 4.640 -0.002 0.000 0.229 94 D C -1.335 174.948 176.300 -0.028 0.000 1.337 94 D CA -0.367 53.618 54.000 -0.024 0.000 0.964 94 D CB -0.041 40.754 40.800 -0.009 0.000 1.456 94 D HN 0.220 nan 8.370 nan 0.000 0.547 95 I N 5.715 126.256 120.570 -0.048 0.000 2.412 95 I HA 0.288 4.457 4.170 -0.002 0.000 0.279 95 I C -1.298 174.793 176.117 -0.043 0.000 1.063 95 I CA -1.991 59.283 61.300 -0.044 0.000 1.193 95 I CB 1.570 39.534 38.000 -0.059 0.000 1.370 95 I HN 0.226 nan 8.210 nan 0.000 0.479 96 P HA -0.300 nan 4.420 nan 0.000 0.214 96 P C 1.537 178.820 177.300 -0.028 0.000 1.169 96 P CA 1.865 64.950 63.100 -0.026 0.000 0.908 96 P CB 0.334 32.023 31.700 -0.018 0.000 0.791 97 A N -0.160 122.643 122.820 -0.029 0.000 1.927 97 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 97 A C 2.346 179.907 177.584 -0.039 0.000 1.185 97 A CA 2.201 54.220 52.037 -0.031 0.000 0.639 97 A CB -1.701 17.279 19.000 -0.033 0.000 0.820 97 A HN 0.240 nan 8.150 nan 0.000 0.451 98 L N -0.364 120.829 121.223 -0.050 0.000 2.027 98 L HA -0.030 4.309 4.340 -0.002 0.000 0.206 98 L C 2.825 179.662 176.870 -0.056 0.000 1.074 98 L CA 2.679 57.480 54.840 -0.064 0.000 0.745 98 L CB -0.932 41.077 42.059 -0.083 0.000 0.898 98 L HN 0.433 nan 8.230 nan 0.000 0.433 99 S N -0.736 114.934 115.700 -0.050 0.000 2.359 99 S HA -0.257 4.212 4.470 -0.002 0.000 0.224 99 S C 1.802 176.392 174.600 -0.018 0.000 1.035 99 S CA 1.827 60.005 58.200 -0.037 0.000 1.018 99 S CB -0.841 62.338 63.200 -0.035 0.000 0.876 99 S HN 0.564 nan 8.310 nan 0.000 0.448 100 D N 0.507 120.897 120.400 -0.017 0.000 2.384 100 D HA 0.029 4.667 4.640 -0.002 0.000 0.222 100 D C 1.436 177.736 176.300 0.000 0.000 0.976 100 D CA 0.396 54.392 54.000 -0.006 0.000 0.915 100 D CB 0.106 40.901 40.800 -0.008 0.000 0.896 100 D HN 0.506 nan 8.370 nan 0.000 0.523 101 L N 0.031 121.249 121.223 -0.007 0.000 2.470 101 L HA 0.158 4.497 4.340 -0.002 0.000 0.219 101 L C 1.323 178.212 176.870 0.032 0.000 1.071 101 L CA 0.072 54.911 54.840 -0.002 0.000 0.850 101 L CB 0.170 42.205 42.059 -0.039 0.000 1.040 101 L HN -0.054 nan 8.230 nan 0.000 0.475 102 I N -1.084 119.505 120.570 0.031 0.000 3.223 102 I HA 0.344 4.512 4.170 -0.002 0.000 0.317 102 I C 1.419 177.595 176.117 0.098 0.000 1.050 102 I CA 0.241 61.597 61.300 0.094 0.000 1.069 102 I CB 0.694 38.726 38.000 0.053 0.000 1.406 102 I HN 0.163 nan 8.210 nan 0.000 0.596 103 T N -1.963 112.665 114.554 0.122 0.000 3.040 103 T HA 0.521 4.870 4.350 -0.002 0.000 0.266 103 T C 0.254 174.990 174.700 0.060 0.000 1.005 103 T CA 0.688 62.837 62.100 0.082 0.000 0.906 103 T CB -0.737 68.181 68.868 0.083 0.000 1.082 103 T HN 2.576 nan 8.240 nan 0.000 0.531 104 S N 0.097 115.836 115.700 0.064 0.000 2.680 104 S HA 0.554 5.023 4.470 -0.002 0.000 0.284 104 S C -1.462 173.165 174.600 0.045 0.000 1.055 104 S CA -1.090 57.137 58.200 0.044 0.000 0.849 104 S CB 1.244 64.470 63.200 0.043 0.000 1.068 104 S HN 0.514 nan 8.310 nan 0.000 0.453 105 M N 2.706 122.318 119.600 0.021 0.000 2.365 105 M HA 0.782 5.261 4.480 -0.002 0.000 0.287 105 M C -2.223 174.095 176.300 0.030 0.000 1.154 105 M CA -0.531 54.772 55.300 0.005 0.000 0.941 105 M CB 1.921 34.469 32.600 -0.087 0.000 1.704 105 M HN 1.293 nan 8.290 nan 0.000 0.479 106 V N 3.197 123.172 119.914 0.103 0.000 3.048 106 V HA 0.911 5.030 4.120 -0.002 0.000 0.303 106 V C -0.871 175.410 176.094 0.312 0.000 1.214 106 V CA -0.169 62.226 62.300 0.158 0.000 0.984 106 V CB 2.191 34.073 31.823 0.097 0.000 1.054 106 V HN 1.137 nan 8.190 nan 0.000 0.430 107 A N 3.445 126.461 122.820 0.327 0.000 2.466 107 A HA 0.590 4.909 4.320 -0.002 0.000 0.238 107 A C 1.078 178.679 177.584 0.029 0.000 1.074 107 A CA 0.947 53.094 52.037 0.183 0.000 0.774 107 A CB 0.860 19.920 19.000 0.099 0.000 1.015 107 A HN 1.421 nan 8.150 nan 0.000 0.498 108 S N 0.159 115.790 115.700 -0.116 0.000 3.142 108 S HA 0.556 5.025 4.470 -0.002 0.000 0.223 108 S C 0.722 175.276 174.600 -0.077 0.000 0.939 108 S CA 0.868 59.021 58.200 -0.077 0.000 0.826 108 S CB 0.059 63.198 63.200 -0.102 0.000 0.823 108 S HN 1.701 nan 8.310 nan 0.000 0.612 109 G N -0.690 108.031 108.800 -0.130 0.000 2.663 109 G HA2 0.553 4.512 3.960 -0.002 0.000 0.299 109 G HA3 0.553 4.512 3.960 -0.002 0.000 0.299 109 G C -2.310 172.558 174.900 -0.054 0.000 1.372 109 G CA -0.525 44.542 45.100 -0.056 0.000 0.781 109 G HN 0.318 nan 8.290 nan 0.000 0.491 110 Y N 1.189 121.402 120.300 -0.145 0.000 2.333 110 Y HA 0.433 4.981 4.550 -0.003 0.000 0.324 110 Y C -1.041 174.710 175.900 -0.249 0.000 1.033 110 Y CA -0.866 57.107 58.100 -0.212 0.000 1.224 110 Y CB 1.399 39.765 38.460 -0.156 0.000 1.120 110 Y HN 0.438 nan 8.280 nan 0.000 0.457 111 D N 4.267 124.567 120.400 -0.165 0.000 2.272 111 D HA 0.259 4.898 4.640 -0.002 0.000 0.247 111 D C -1.318 174.818 176.300 -0.274 0.000 0.990 111 D CA -0.270 53.668 54.000 -0.103 0.000 0.931 111 D CB 2.031 42.820 40.800 -0.018 0.000 1.195 111 D HN 0.458 nan 8.370 nan 0.000 0.477 112 Y N -0.567 119.792 120.300 0.097 0.000 2.364 112 Y HA 0.574 5.123 4.550 -0.001 0.000 0.340 112 Y C 1.011 176.949 175.900 0.063 0.000 0.975 112 Y CA -0.691 57.454 58.100 0.075 0.000 1.089 112 Y CB 1.556 40.066 38.460 0.084 0.000 1.192 112 Y HN 0.418 nan 8.280 nan 0.000 0.454 113 R N 0.741 121.364 120.500 0.205 0.000 2.837 113 R HA 1.034 5.373 4.340 -0.002 0.000 0.271 113 R C -1.163 175.260 176.300 0.206 0.000 0.993 113 R CA -0.679 55.550 56.100 0.215 0.000 0.931 113 R CB 1.404 31.874 30.300 0.283 0.000 1.206 113 R HN 1.033 nan 8.270 nan 0.000 0.474 114 R N 0.630 121.155 120.500 0.042 0.000 2.604 114 R HA 0.585 4.924 4.340 -0.002 0.000 0.270 114 R C -1.279 174.582 176.300 -0.732 0.000 1.052 114 R CA -0.196 55.730 56.100 -0.289 0.000 0.902 114 R CB 1.176 31.368 30.300 -0.180 0.000 1.233 114 R HN 1.032 nan 8.270 nan 0.000 0.455 115 D N 1.288 120.796 120.400 -1.488 0.000 2.385 115 D HA 0.040 4.679 4.640 -0.002 0.000 0.260 115 D C 0.120 176.087 176.300 -0.554 0.000 1.326 115 D CA 0.106 53.297 54.000 -1.349 0.000 1.023 115 D CB 0.639 40.422 40.800 -1.695 0.000 1.083 115 D HN 0.488 nan 8.370 nan 0.000 0.517 116 D N 2.659 122.872 120.400 -0.313 0.000 2.265 116 D HA -0.108 4.530 4.640 -0.002 0.000 0.208 116 D C 0.222 176.440 176.300 -0.136 0.000 0.977 116 D CA 0.928 54.825 54.000 -0.172 0.000 0.871 116 D CB 0.207 40.954 40.800 -0.089 0.000 0.925 116 D HN 0.573 nan 8.370 nan 0.000 0.485 120 L N -0.155 120.940 121.223 -0.214 0.000 2.291 120 L HA 0.528 4.867 4.340 -0.002 0.000 0.214 120 L C 1.229 177.970 176.870 -0.216 0.000 1.120 120 L CA 1.206 55.987 54.840 -0.097 0.000 0.799 120 L CB -1.044 41.106 42.059 0.151 0.000 0.925 120 L HN 0.790 nan 8.230 nan 0.000 0.446 121 W N -2.959 118.193 121.300 -0.247 0.000 3.033 121 W HA 0.759 5.419 4.660 -0.000 0.000 0.336 121 W C -0.416 175.985 176.519 -0.197 0.000 1.173 121 W CA -0.950 56.143 57.345 -0.420 0.000 1.185 121 W CB 1.085 30.240 29.460 -0.508 0.000 1.425 121 W HN 0.242 nan 8.180 nan 0.000 0.536 122 S N 1.316 117.101 115.700 0.141 0.000 2.536 122 S HA 0.801 5.269 4.470 -0.002 0.000 0.298 122 S C -0.413 174.295 174.600 0.181 0.000 1.083 122 S CA -0.452 57.825 58.200 0.128 0.000 0.995 122 S CB 1.794 64.983 63.200 -0.018 0.000 1.058 122 S HN 0.872 nan 8.310 nan 0.000 0.488 123 S N -0.228 115.558 115.700 0.143 0.000 2.618 123 S HA 0.933 5.402 4.470 -0.002 0.000 0.277 123 S C -0.864 173.673 174.600 -0.104 0.000 1.138 123 S CA -0.276 57.825 58.200 -0.165 0.000 0.844 123 S CB 1.296 64.129 63.200 -0.610 0.000 1.127 123 S HN 2.095 nan 8.310 nan 0.000 0.474 124 A N 0.811 123.472 122.820 -0.264 0.000 2.374 124 A HA 0.730 5.049 4.320 -0.002 0.000 0.305 124 A C -1.546 175.763 177.584 -0.458 0.000 1.053 124 A CA -0.479 51.361 52.037 -0.328 0.000 0.726 124 A CB 1.420 nan 19.000 nan 0.000 1.229 124 A HN 0.814 nan 8.150 nan 0.000 0.431 125 D N 2.223 122.332 120.400 -0.485 0.000 2.440 125 D HA 0.464 5.102 4.640 -0.002 0.000 0.239 125 D C -1.148 174.845 176.300 -0.511 0.000 1.084 125 D CA -0.124 53.650 54.000 -0.377 0.000 0.843 125 D CB 1.141 41.863 40.800 -0.130 0.000 1.097 125 D HN 0.356 nan 8.370 nan 0.000 0.531 126 L N 4.013 124.916 121.223 -0.533 0.000 2.290 126 L HA 0.571 4.909 4.340 -0.002 0.000 0.284 126 L C -0.194 176.371 176.870 -0.508 0.000 1.078 126 L CA 0.164 54.652 54.840 -0.586 0.000 0.815 126 L CB 1.200 42.925 42.059 -0.557 0.000 1.162 126 L HN 0.532 nan 8.230 nan 0.000 0.435 127 T N 1.304 115.514 114.554 -0.573 0.000 2.921 127 T HA 0.578 4.927 4.350 -0.002 0.000 0.297 127 T C -0.847 173.530 174.700 -0.538 0.000 1.013 127 T CA -0.559 61.193 62.100 -0.580 0.000 0.990 127 T CB 0.781 69.249 68.868 -0.667 0.000 1.023 127 T HN 0.364 nan 8.240 nan 0.000 0.447 128 Y N 1.091 121.269 120.300 -0.204 0.000 2.509 128 Y HA 0.652 5.201 4.550 -0.002 0.000 0.341 128 Y C -0.079 175.772 175.900 -0.081 0.000 1.038 128 Y CA -1.261 56.777 58.100 -0.103 0.000 1.089 128 Y CB 2.240 40.659 38.460 -0.069 0.000 1.241 128 Y HN 0.543 nan 8.280 nan 0.000 0.468 129 V N 4.788 124.793 119.914 0.153 0.000 2.370 129 V HA 0.422 4.541 4.120 -0.002 0.000 0.279 129 V C -0.165 176.005 176.094 0.126 0.000 1.029 129 V CA -0.584 61.780 62.300 0.107 0.000 0.870 129 V CB 0.550 32.420 31.823 0.078 0.000 0.984 129 V HN 0.568 nan 8.190 nan 0.000 0.451 130 I N 2.534 123.191 120.570 0.145 0.000 2.846 130 I HA 0.952 5.121 4.170 -0.002 0.000 0.307 130 I C -0.097 176.182 176.117 0.269 0.000 1.053 130 I CA -0.542 60.861 61.300 0.171 0.000 1.050 130 I CB 2.670 40.755 38.000 0.143 0.000 1.239 130 I HN 0.586 nan 8.210 nan 0.000 0.439 131 T N 1.155 115.870 114.554 0.269 0.000 2.876 131 T HA 0.794 5.143 4.350 -0.002 0.000 0.289 131 T C -0.873 174.031 174.700 0.340 0.000 1.014 131 T CA -0.642 61.593 62.100 0.225 0.000 0.986 131 T CB 1.563 70.483 68.868 0.085 0.000 1.021 131 T HN 0.929 nan 8.240 nan 0.000 0.458 132 Y N -1.147 119.234 120.300 0.135 0.000 2.788 132 Y HA 0.751 5.300 4.550 -0.002 0.000 0.335 132 Y C -1.449 174.550 175.900 0.166 0.000 1.287 132 Y CA -1.459 56.712 58.100 0.119 0.000 1.068 132 Y CB 0.879 39.398 38.460 0.098 0.000 1.340 132 Y HN 0.634 nan 8.280 nan 0.000 0.449 133 E N 1.681 122.015 120.200 0.223 0.000 2.171 133 E HA 0.505 4.854 4.350 -0.002 0.000 0.271 133 E C -0.993 175.704 176.600 0.162 0.000 0.916 133 E CA -0.887 55.602 56.400 0.149 0.000 0.774 133 E CB 2.325 32.101 29.700 0.126 0.000 1.128 133 E HN 0.539 nan 8.360 nan 0.000 0.403 134 M N 0.000 119.616 119.600 0.027 0.000 2.572 134 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 134 M CA 0.000 55.233 55.300 -0.112 0.000 0.988 134 M CB 0.000 32.260 32.600 -0.567 0.000 1.302 134 M HN 0.000 nan 8.290 nan 0.000 0.411