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 2q0o_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVNGNLRSLI DMLEAAQDGH MIKIALRSFA HSCGYDRFAY LQKDGTQVRT DATA SEQUENCE FHSYPGPWES IYLGSDYFNI DPVLAEAKRR RDVFFWTADA WPARGSSPLR DATA SEQUENCE RFRDEAISHG IRCGVTIPVE GSYGSAMMLT FASPERKVDI SGVLDPKKAV DATA SEQUENCE QLLMMVHYQL KIIAAKTVLN PKQMLSPREM LCLVWASKGK TASVTANLTG DATA SEQUENCE INARTVQHYL DKARAKLDAE SVPQLVAIAK DRGLV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.610 174.600 0.017 0.000 1.055 2 S CA 0.000 58.201 58.200 0.002 0.000 1.107 2 S CB 0.000 63.207 63.200 0.012 0.000 0.593 3 V N 1.659 121.585 119.914 0.019 0.000 2.287 3 V HA -0.177 3.949 4.120 0.011 0.000 0.248 3 V C 2.295 178.473 176.094 0.139 0.000 1.053 3 V CA 2.214 64.547 62.300 0.056 0.000 1.027 3 V CB -0.963 30.893 31.823 0.055 0.000 0.646 3 V HN 0.886 nan 8.190 nan 0.000 0.447 4 N N 0.623 119.379 118.700 0.094 0.000 2.331 4 N HA -0.077 4.669 4.740 0.011 0.000 0.180 4 N C 1.853 177.409 175.510 0.076 0.000 1.019 4 N CA 1.386 54.488 53.050 0.087 0.000 0.881 4 N CB -0.305 38.215 38.487 0.056 0.000 0.972 4 N HN 0.553 nan 8.380 nan 0.000 0.435 5 G N 1.439 110.278 108.800 0.066 0.000 2.402 5 G HA2 -0.188 3.779 3.960 0.011 0.000 0.216 5 G HA3 -0.188 3.779 3.960 0.011 0.000 0.216 5 G C 1.538 176.485 174.900 0.078 0.000 1.162 5 G CA 0.335 45.467 45.100 0.053 0.000 0.777 5 G HN 0.288 nan 8.290 nan 0.000 0.539 6 N N 0.220 118.993 118.700 0.123 0.000 2.270 6 N HA -0.046 4.700 4.740 0.011 0.000 0.181 6 N C 2.029 177.702 175.510 0.271 0.000 1.016 6 N CA 0.574 53.741 53.050 0.195 0.000 0.870 6 N CB -0.119 38.479 38.487 0.185 0.000 0.979 6 N HN 0.248 nan 8.380 nan 0.000 0.431 7 L N 1.903 123.271 121.223 0.243 0.000 2.056 7 L HA -0.034 4.313 4.340 0.011 0.000 0.207 7 L C 2.158 178.992 176.870 -0.060 0.000 1.078 7 L CA 1.465 56.292 54.840 -0.021 0.000 0.749 7 L CB -0.354 41.703 42.059 -0.003 0.000 0.901 7 L HN -0.054 nan 8.230 nan 0.000 0.433 8 R N -1.269 119.232 120.500 0.002 0.000 2.096 8 R HA -0.132 4.215 4.340 0.011 0.000 0.235 8 R C 2.523 178.816 176.300 -0.011 0.000 1.127 8 R CA 1.329 57.424 56.100 -0.009 0.000 0.968 8 R CB -0.547 29.757 30.300 0.007 0.000 0.861 8 R HN 0.426 nan 8.270 nan 0.000 0.440 9 S N 0.821 116.529 115.700 0.013 0.000 2.368 9 S HA -0.048 4.429 4.470 0.011 0.000 0.224 9 S C 1.859 176.455 174.600 -0.007 0.000 1.029 9 S CA 0.712 58.921 58.200 0.016 0.000 0.988 9 S CB -0.129 63.098 63.200 0.045 0.000 0.838 9 S HN 0.296 nan 8.310 nan 0.000 0.462 10 L N 0.948 122.155 121.223 -0.026 0.000 2.012 10 L HA -0.120 4.226 4.340 0.011 0.000 0.210 10 L C 2.248 179.059 176.870 -0.100 0.000 1.073 10 L CA 1.733 56.520 54.840 -0.087 0.000 0.748 10 L CB -0.451 41.449 42.059 -0.265 0.000 0.891 10 L HN 0.425 nan 8.230 nan 0.000 0.431 11 I N -0.130 120.378 120.570 -0.103 0.000 2.208 11 I HA -0.350 3.826 4.170 0.011 0.000 0.245 11 I C 2.011 178.094 176.117 -0.056 0.000 1.097 11 I CA 1.465 62.715 61.300 -0.082 0.000 1.363 11 I CB -0.345 37.612 38.000 -0.070 0.000 1.051 11 I HN 0.331 nan 8.210 nan 0.000 0.413 12 D N 0.239 120.614 120.400 -0.041 0.000 2.117 12 D HA -0.140 4.507 4.640 0.011 0.000 0.198 12 D C 2.231 178.512 176.300 -0.031 0.000 0.982 12 D CA 1.111 55.093 54.000 -0.030 0.000 0.828 12 D CB -0.126 40.663 40.800 -0.018 0.000 0.967 12 D HN 0.135 nan 8.370 nan 0.000 0.464 13 M N 0.105 119.686 119.600 -0.032 0.000 2.159 13 M HA -0.065 4.422 4.480 0.011 0.000 0.263 13 M C 2.311 178.584 176.300 -0.044 0.000 1.063 13 M CA 0.884 56.166 55.300 -0.031 0.000 1.110 13 M CB -0.912 31.673 32.600 -0.025 0.000 1.374 13 M HN 0.079 nan 8.290 nan 0.000 0.411 14 L N -0.513 120.674 121.223 -0.060 0.000 2.056 14 L HA -0.211 4.136 4.340 0.011 0.000 0.207 14 L C 2.455 179.289 176.870 -0.061 0.000 1.078 14 L CA 1.205 56.002 54.840 -0.072 0.000 0.749 14 L CB -0.596 41.408 42.059 -0.091 0.000 0.901 14 L HN 0.253 nan 8.230 nan 0.000 0.433 15 E N 0.867 121.036 120.200 -0.052 0.000 2.085 15 E HA -0.239 4.118 4.350 0.011 0.000 0.194 15 E C 1.923 178.500 176.600 -0.038 0.000 0.994 15 E CA 1.699 58.072 56.400 -0.044 0.000 0.801 15 E CB -0.083 29.594 29.700 -0.038 0.000 0.743 15 E HN 0.379 nan 8.360 nan 0.000 0.453 16 A N 0.018 122.818 122.820 -0.033 0.000 2.208 16 A HA 0.421 4.747 4.320 0.011 0.000 0.209 16 A C 1.157 178.727 177.584 -0.024 0.000 1.161 16 A CA 0.533 52.556 52.037 -0.024 0.000 0.782 16 A CB -0.459 18.530 19.000 -0.018 0.000 0.816 16 A HN 0.330 nan 8.150 nan 0.000 0.477 17 A N 0.046 122.846 122.820 -0.034 0.000 2.451 17 A HA 0.427 4.753 4.320 0.011 0.000 0.266 17 A C 0.809 178.376 177.584 -0.028 0.000 1.119 17 A CA -0.231 51.787 52.037 -0.032 0.000 0.786 17 A CB 0.237 19.207 19.000 -0.050 0.000 1.061 17 A HN 0.332 nan 8.150 nan 0.000 0.503 18 Q N 0.965 120.759 119.800 -0.009 0.000 2.352 18 Q HA 0.124 4.470 4.340 0.011 0.000 0.212 18 Q C -0.634 175.366 176.000 0.001 0.000 0.888 18 Q CA 0.837 56.637 55.803 -0.006 0.000 0.934 18 Q CB 0.449 29.191 28.738 0.006 0.000 1.093 18 Q HN 1.023 nan 8.270 nan 0.000 0.523 19 D N -3.542 116.868 120.400 0.016 0.000 2.639 19 D HA 0.295 4.941 4.640 0.011 0.000 0.271 19 D C 0.854 177.188 176.300 0.058 0.000 1.254 19 D CA -0.340 53.682 54.000 0.036 0.000 0.810 19 D CB -0.033 40.813 40.800 0.076 0.000 1.351 19 D HN -0.132 nan 8.370 nan 0.000 0.427 20 G N -0.683 108.172 108.800 0.092 0.000 2.442 20 G HA2 -0.362 3.604 3.960 0.011 0.000 0.219 20 G HA3 -0.362 3.604 3.960 0.011 0.000 0.219 20 G C 1.259 176.376 174.900 0.362 0.000 1.141 20 G CA 1.657 46.881 45.100 0.206 0.000 0.763 20 G HN 0.755 nan 8.290 nan 0.000 0.554 21 H N 0.348 119.524 119.070 0.178 0.000 2.352 21 H HA 0.050 4.612 4.556 0.011 0.000 0.299 21 H C 2.518 177.923 175.328 0.129 0.000 1.097 21 H CA 1.910 58.043 56.048 0.142 0.000 1.311 21 H CB -0.192 29.622 29.762 0.086 0.000 1.377 21 H HN 0.336 nan 8.280 nan 0.000 0.504 22 M N -0.725 118.855 119.600 -0.034 0.000 2.254 22 M HA -0.050 4.436 4.480 0.011 0.000 0.265 22 M C 2.178 178.448 176.300 -0.049 0.000 1.066 22 M CA 1.132 56.371 55.300 -0.102 0.000 1.123 22 M CB 0.057 32.646 32.600 -0.019 0.000 1.388 22 M HN 0.308 nan 8.290 nan 0.000 0.425 23 I N 0.106 120.691 120.570 0.025 0.000 2.252 23 I HA -0.281 3.895 4.170 0.011 0.000 0.245 23 I C 2.481 178.662 176.117 0.105 0.000 1.102 23 I CA 1.192 62.509 61.300 0.028 0.000 1.385 23 I CB -0.343 37.632 38.000 -0.042 0.000 1.064 23 I HN 0.261 nan 8.210 nan 0.000 0.414 24 K N 1.760 122.316 120.400 0.260 0.000 2.057 24 K HA -0.150 4.177 4.320 0.011 0.000 0.207 24 K C 2.018 178.678 176.600 0.100 0.000 1.049 24 K CA 1.517 57.959 56.287 0.258 0.000 0.931 24 K CB -0.121 32.519 32.500 0.233 0.000 0.714 24 K HN 0.222 nan 8.250 nan 0.000 0.440 25 I N 0.800 121.354 120.570 -0.026 0.000 2.315 25 I HA -0.227 3.949 4.170 0.011 0.000 0.248 25 I C 2.429 178.528 176.117 -0.031 0.000 1.117 25 I CA 1.062 62.329 61.300 -0.055 0.000 1.404 25 I CB -0.358 37.547 38.000 -0.158 0.000 1.071 25 I HN 0.317 nan 8.210 nan 0.000 0.419 26 A N 0.914 123.708 122.820 -0.044 0.000 1.873 26 A HA -0.134 4.193 4.320 0.011 0.000 0.215 26 A C 2.273 179.840 177.584 -0.028 0.000 1.186 26 A CA 1.298 53.315 52.037 -0.034 0.000 0.616 26 A CB -0.790 18.180 19.000 -0.051 0.000 0.823 26 A HN 0.364 nan 8.150 nan 0.000 0.442 27 L N -1.246 119.902 121.223 -0.125 0.000 2.141 27 L HA -0.123 4.223 4.340 0.011 0.000 0.209 27 L C 2.745 179.618 176.870 0.005 0.000 1.094 27 L CA 1.503 56.221 54.840 -0.203 0.000 0.763 27 L CB -0.351 41.158 42.059 -0.917 0.000 0.908 27 L HN 0.452 nan 8.230 nan 0.000 0.437 28 R N -0.418 120.106 120.500 0.039 0.000 2.092 28 R HA -0.115 4.232 4.340 0.011 0.000 0.231 28 R C 2.420 178.625 176.300 -0.158 0.000 1.119 28 R CA 1.489 57.621 56.100 0.055 0.000 0.970 28 R CB -0.028 30.290 30.300 0.030 0.000 0.864 28 R HN 0.146 nan 8.270 nan 0.000 0.440 29 S N 0.184 115.859 115.700 -0.042 0.000 2.368 29 S HA -0.139 4.337 4.470 0.011 0.000 0.225 29 S C 1.388 176.034 174.600 0.076 0.000 1.030 29 S CA 1.290 59.498 58.200 0.014 0.000 0.999 29 S CB -0.390 62.839 63.200 0.050 0.000 0.844 29 S HN 0.381 nan 8.310 nan 0.000 0.459 30 F N 2.677 122.602 119.950 -0.043 0.000 2.075 30 F HA -0.095 4.438 4.527 0.010 0.000 0.297 30 F C 2.335 178.086 175.800 -0.081 0.000 1.113 30 F CA 1.078 59.030 58.000 -0.079 0.000 1.218 30 F CB -0.972 37.947 39.000 -0.136 0.000 0.984 30 F HN 0.166 nan 8.300 nan 0.000 0.472 31 A N -0.055 122.744 122.820 -0.035 0.000 1.873 31 A HA -0.281 4.046 4.320 0.011 0.000 0.218 31 A C 2.119 179.774 177.584 0.117 0.000 1.193 31 A CA 2.185 54.243 52.037 0.034 0.000 0.629 31 A CB -1.415 17.881 19.000 0.493 0.000 0.826 31 A HN 0.597 nan 8.150 nan 0.000 0.447 32 H N -0.075 119.028 119.070 0.055 0.000 2.319 32 H HA -0.068 4.494 4.556 0.011 0.000 0.299 32 H C 2.550 177.831 175.328 -0.079 0.000 1.092 32 H CA 1.513 57.569 56.048 0.014 0.000 1.302 32 H CB -0.757 29.029 29.762 0.039 0.000 1.373 32 H HN 0.443 nan 8.280 nan 0.000 0.497 33 S N -0.774 114.933 115.700 0.011 0.000 2.442 33 S HA -0.119 4.358 4.470 0.011 0.000 0.236 33 S C 2.068 176.551 174.600 -0.195 0.000 1.007 33 S CA 1.069 59.215 58.200 -0.090 0.000 0.965 33 S CB -0.197 62.949 63.200 -0.091 0.000 0.773 33 S HN 0.476 nan 8.310 nan 0.000 0.504 34 C N 0.325 119.445 119.300 -0.301 0.000 2.791 34 C HA 0.490 4.956 4.460 0.011 0.000 0.270 34 C C 1.921 176.728 174.990 -0.305 0.000 1.257 34 C CA -0.091 58.742 59.018 -0.308 0.000 1.699 34 C CB -0.835 26.647 27.740 -0.430 0.000 1.904 34 C HN 0.715 nan 8.230 nan 0.000 0.603 35 G N -0.690 107.957 108.800 -0.256 0.000 2.179 35 G HA2 -0.208 3.759 3.960 0.011 0.000 0.220 35 G HA3 -0.208 3.759 3.960 0.011 0.000 0.220 35 G C -0.181 174.476 174.900 -0.405 0.000 0.990 35 G CA -0.197 44.700 45.100 -0.337 0.000 0.646 35 G HN 0.504 nan 8.290 nan 0.000 0.517 36 Y N -0.532 119.768 120.300 -0.001 0.000 2.480 36 Y HA 0.623 5.179 4.550 0.010 0.000 0.323 36 Y C 1.347 177.369 175.900 0.203 0.000 1.267 36 Y CA -0.011 58.146 58.100 0.097 0.000 1.336 36 Y CB 1.099 39.662 38.460 0.171 0.000 1.361 36 Y HN 0.055 nan 8.280 nan 0.000 0.518 37 D N -1.259 119.389 120.400 0.414 0.000 2.766 37 D HA 0.127 4.773 4.640 0.011 0.000 0.284 37 D C 0.004 176.545 176.300 0.402 0.000 1.050 37 D CA 0.613 54.840 54.000 0.378 0.000 0.945 37 D CB 0.658 41.580 40.800 0.203 0.000 1.272 37 D HN 0.256 nan 8.370 nan 0.000 0.482 38 R N -0.103 120.621 120.500 0.372 0.000 2.919 38 R HA 0.560 4.906 4.340 0.011 0.000 0.260 38 R C -0.745 175.845 176.300 0.484 0.000 1.067 38 R CA -0.727 55.580 56.100 0.346 0.000 1.003 38 R CB 1.086 31.549 30.300 0.272 0.000 1.192 38 R HN 0.185 nan 8.270 nan 0.000 0.488 39 F N -2.094 118.073 119.950 0.361 0.000 2.662 39 F HA 0.871 5.404 4.527 0.010 0.000 0.312 39 F C -1.653 174.110 175.800 -0.061 0.000 1.113 39 F CA -1.414 56.634 58.000 0.081 0.000 0.951 39 F CB 1.815 40.796 39.000 -0.032 0.000 1.344 39 F HN 0.609 nan 8.300 nan 0.000 0.462 40 A N 1.834 124.652 122.820 -0.003 0.000 2.488 40 A HA 0.604 4.930 4.320 0.011 0.000 0.295 40 A C -2.623 175.011 177.584 0.085 0.000 1.045 40 A CA -0.584 51.355 52.037 -0.163 0.000 0.703 40 A CB 0.797 19.345 19.000 -0.753 0.000 1.271 40 A HN 1.114 nan 8.150 nan 0.000 0.400 41 Y N 2.453 122.823 120.300 0.117 0.000 2.341 41 Y HA 0.737 5.294 4.550 0.011 0.000 0.337 41 Y C -0.959 174.982 175.900 0.068 0.000 1.014 41 Y CA -1.026 57.143 58.100 0.115 0.000 1.111 41 Y CB 1.400 39.997 38.460 0.227 0.000 1.194 41 Y HN 0.815 nan 8.280 nan 0.000 0.462 42 L N 6.298 127.113 121.223 -0.680 0.000 2.408 42 L HA 0.570 4.916 4.340 0.011 0.000 0.268 42 L C -1.558 174.899 176.870 -0.688 0.000 0.986 42 L CA -0.528 54.011 54.840 -0.502 0.000 0.820 42 L CB 1.974 43.882 42.059 -0.252 0.000 1.303 42 L HN 0.759 nan 8.230 nan 0.000 0.411 43 Q N 4.578 124.125 119.800 -0.423 0.000 2.292 43 Q HA 0.348 4.694 4.340 0.011 0.000 0.270 43 Q C -1.637 174.253 176.000 -0.184 0.000 1.024 43 Q CA -0.763 54.871 55.803 -0.283 0.000 0.768 43 Q CB 1.930 30.607 28.738 -0.102 0.000 1.250 43 Q HN 0.559 nan 8.270 nan 0.000 0.447 44 K N 3.822 124.126 120.400 -0.161 0.000 2.425 44 K HA 0.306 4.632 4.320 0.011 0.000 0.259 44 K C -1.479 175.066 176.600 -0.092 0.000 0.978 44 K CA -0.451 55.749 56.287 -0.144 0.000 0.883 44 K CB 0.895 33.308 32.500 -0.146 0.000 1.110 44 K HN 0.541 nan 8.250 nan 0.000 0.436 45 D N 3.893 124.248 120.400 -0.074 0.000 2.493 45 D HA 0.260 4.907 4.640 0.011 0.000 0.235 45 D C 0.819 177.093 176.300 -0.043 0.000 1.117 45 D CA 0.435 54.414 54.000 -0.035 0.000 0.930 45 D CB 1.254 42.048 40.800 -0.009 0.000 1.010 45 D HN 0.848 nan 8.370 nan 0.000 0.514 46 G N 2.092 110.867 108.800 -0.042 0.000 2.815 46 G HA2 -0.458 3.509 3.960 0.011 0.000 0.326 46 G HA3 -0.458 3.509 3.960 0.011 0.000 0.326 46 G C 1.388 176.249 174.900 -0.064 0.000 1.191 46 G CA 0.966 46.040 45.100 -0.044 0.000 0.965 46 G HN 0.425 nan 8.290 nan 0.000 0.564 47 T N 1.525 116.041 114.554 -0.063 0.000 2.814 47 T HA 0.136 4.493 4.350 0.011 0.000 0.254 47 T C 1.370 176.007 174.700 -0.104 0.000 1.037 47 T CA 1.635 63.691 62.100 -0.073 0.000 1.143 47 T CB -0.138 68.697 68.868 -0.056 0.000 0.866 47 T HN 0.660 nan 8.240 nan 0.000 0.431 48 Q N 1.393 121.136 119.800 -0.094 0.000 2.352 48 Q HA 0.316 4.662 4.340 0.011 0.000 0.260 48 Q C -1.529 174.369 176.000 -0.170 0.000 0.976 48 Q CA -0.010 55.723 55.803 -0.116 0.000 0.881 48 Q CB 0.610 29.305 28.738 -0.072 0.000 1.235 48 Q HN 0.122 nan 8.270 nan 0.000 0.419 49 V N 5.204 124.972 119.914 -0.243 0.000 2.531 49 V HA 0.522 4.649 4.120 0.011 0.000 0.301 49 V C -0.490 175.470 176.094 -0.223 0.000 1.034 49 V CA -0.813 61.288 62.300 -0.332 0.000 0.865 49 V CB 1.717 33.108 31.823 -0.720 0.000 0.995 49 V HN 0.786 nan 8.190 nan 0.000 0.424 50 R N 2.453 122.870 120.500 -0.139 0.000 2.711 50 R HA 0.845 5.192 4.340 0.011 0.000 0.284 50 R C -0.398 175.897 176.300 -0.009 0.000 0.968 50 R CA -0.535 55.546 56.100 -0.032 0.000 0.924 50 R CB 2.377 32.694 30.300 0.029 0.000 1.162 50 R HN 0.871 nan 8.270 nan 0.000 0.465 51 T N -1.824 112.787 114.554 0.095 0.000 2.883 51 T HA 0.649 5.005 4.350 0.011 0.000 0.301 51 T C -1.137 173.778 174.700 0.359 0.000 1.158 51 T CA -0.730 61.467 62.100 0.162 0.000 1.007 51 T CB 1.652 70.562 68.868 0.069 0.000 1.186 51 T HN 0.412 nan 8.240 nan 0.000 0.499 52 F N 4.166 124.268 119.950 0.254 0.000 2.612 52 F HA 0.614 5.147 4.527 0.010 0.000 0.332 52 F C -0.608 175.323 175.800 0.219 0.000 1.167 52 F CA -0.383 57.748 58.000 0.217 0.000 0.970 52 F CB 1.163 40.317 39.000 0.257 0.000 1.234 52 F HN 1.055 nan 8.300 nan 0.000 0.453 53 H N 1.429 120.254 119.070 -0.409 0.000 2.960 53 H HA 0.473 5.035 4.556 0.011 0.000 0.323 53 H C -1.223 173.633 175.328 -0.787 0.000 1.326 53 H CA -0.489 55.174 56.048 -0.640 0.000 1.124 53 H CB 1.345 30.734 29.762 -0.623 0.000 1.853 53 H HN 0.320 nan 8.280 nan 0.000 0.536 54 S N -0.376 114.771 115.700 -0.921 0.000 2.749 54 S HA 0.183 4.660 4.470 0.011 0.000 0.246 54 S C -0.486 174.127 174.600 0.023 0.000 1.023 54 S CA -0.574 57.300 58.200 -0.543 0.000 1.012 54 S CB -0.465 62.333 63.200 -0.669 0.000 0.942 54 S HN 0.363 nan 8.310 nan 0.000 0.531 55 Y N 3.990 124.357 120.300 0.110 0.000 2.457 55 Y HA 0.373 4.929 4.550 0.010 0.000 0.341 55 Y C -1.927 174.081 175.900 0.180 0.000 1.240 55 Y CA -2.717 55.499 58.100 0.193 0.000 1.437 55 Y CB -0.186 38.406 38.460 0.221 0.000 1.328 55 Y HN 0.189 nan 8.280 nan 0.000 0.588 56 P HA -0.007 nan 4.420 nan 0.000 0.266 56 P C 0.739 178.144 177.300 0.176 0.000 1.195 56 P CA 0.392 63.605 63.100 0.189 0.000 0.768 56 P CB 0.783 32.586 31.700 0.171 0.000 0.838 57 G N 3.496 112.367 108.800 0.119 0.000 2.529 57 G HA2 -0.214 3.752 3.960 0.011 0.000 0.219 57 G HA3 -0.214 3.752 3.960 0.011 0.000 0.219 57 G C -0.947 173.990 174.900 0.061 0.000 1.177 57 G CA 0.909 46.061 45.100 0.087 0.000 0.773 57 G HN 0.424 nan 8.290 nan 0.000 0.573 58 P HA -0.138 nan 4.420 nan 0.000 0.216 58 P C 1.545 178.801 177.300 -0.073 0.000 1.150 58 P CA 1.058 64.185 63.100 0.046 0.000 0.837 58 P CB -0.188 31.619 31.700 0.179 0.000 0.786 59 W N 0.962 121.954 121.300 -0.514 0.000 2.402 59 W HA -0.120 4.546 4.660 0.010 0.000 0.286 59 W C 1.886 178.327 176.519 -0.130 0.000 1.221 59 W CA 0.934 57.956 57.345 -0.538 0.000 1.257 59 W CB -0.009 29.140 29.460 -0.519 0.000 1.120 59 W HN 0.029 nan 8.180 nan 0.000 0.551 60 E N 0.187 120.300 120.200 -0.144 0.000 2.106 60 E HA -0.168 4.188 4.350 0.011 0.000 0.192 60 E C 2.145 178.623 176.600 -0.203 0.000 0.984 60 E CA 1.587 57.847 56.400 -0.234 0.000 0.806 60 E CB -0.191 29.496 29.700 -0.022 0.000 0.750 60 E HN 0.066 nan 8.360 nan 0.000 0.458 61 S N 0.763 116.390 115.700 -0.122 0.000 2.368 61 S HA -0.134 4.342 4.470 0.011 0.000 0.225 61 S C 1.986 176.477 174.600 -0.180 0.000 1.030 61 S CA 1.059 59.196 58.200 -0.105 0.000 0.999 61 S CB -0.207 62.966 63.200 -0.046 0.000 0.844 61 S HN 0.292 nan 8.310 nan 0.000 0.459 62 I N -0.050 120.395 120.570 -0.208 0.000 2.179 62 I HA -0.208 3.968 4.170 0.011 0.000 0.242 62 I C 2.273 178.026 176.117 -0.607 0.000 1.088 62 I CA 1.465 62.589 61.300 -0.293 0.000 1.357 62 I CB -0.444 37.501 38.000 -0.090 0.000 1.051 62 I HN 0.232 nan 8.210 nan 0.000 0.409 63 Y N 1.278 121.052 120.300 -0.877 0.000 2.114 63 Y HA -0.283 4.273 4.550 0.010 0.000 0.282 63 Y C 2.276 177.692 175.900 -0.806 0.000 1.165 63 Y CA 1.767 59.285 58.100 -0.970 0.000 1.148 63 Y CB -0.102 37.718 38.460 -1.066 0.000 0.972 63 Y HN 0.014 nan 8.280 nan 0.000 0.504 64 L N -0.957 120.068 121.223 -0.330 0.000 2.131 64 L HA 0.052 4.399 4.340 0.011 0.000 0.206 64 L C 2.501 179.233 176.870 -0.229 0.000 1.087 64 L CA 1.778 56.493 54.840 -0.208 0.000 0.767 64 L CB -1.465 40.565 42.059 -0.049 0.000 0.917 64 L HN 0.259 nan 8.230 nan 0.000 0.441 65 G N -2.188 106.456 108.800 -0.261 0.000 3.094 65 G HA2 0.037 4.003 3.960 0.011 0.000 0.208 65 G HA3 0.037 4.003 3.960 0.011 0.000 0.208 65 G C 1.011 175.728 174.900 -0.306 0.000 1.189 65 G CA 0.772 45.739 45.100 -0.222 0.000 0.856 65 G HN 0.378 nan 8.290 nan 0.000 0.510 66 S N -1.558 113.860 115.700 -0.469 0.000 2.800 66 S HA 0.291 4.768 4.470 0.011 0.000 0.266 66 S C 0.851 175.194 174.600 -0.427 0.000 1.029 66 S CA 0.572 58.448 58.200 -0.540 0.000 1.302 66 S CB 0.409 62.933 63.200 -1.127 0.000 1.212 66 S HN 0.970 nan 8.310 nan 0.000 0.683 67 D N 0.790 120.950 120.400 -0.401 0.000 2.708 67 D HA -0.261 4.386 4.640 0.011 0.000 0.236 67 D C 0.318 176.410 176.300 -0.347 0.000 1.146 67 D CA 1.153 55.005 54.000 -0.247 0.000 0.662 67 D CB -2.875 37.904 40.800 -0.035 0.000 1.059 67 D HN 0.758 nan 8.370 nan 0.000 0.428 68 Y N -1.758 118.013 120.300 -0.881 0.000 2.651 68 Y HA -0.024 4.533 4.550 0.011 0.000 0.293 68 Y C 2.330 177.673 175.900 -0.929 0.000 1.151 68 Y CA 0.824 58.291 58.100 -1.055 0.000 1.362 68 Y CB -0.221 37.333 38.460 -1.509 0.000 0.973 68 Y HN 0.671 nan 8.280 nan 0.000 0.561 69 F N 0.121 119.923 119.950 -0.247 0.000 2.161 69 F HA -0.275 4.258 4.527 0.010 0.000 0.300 69 F C 1.776 177.477 175.800 -0.166 0.000 1.089 69 F CA 1.539 59.497 58.000 -0.070 0.000 1.282 69 F CB -0.689 38.316 39.000 0.008 0.000 1.010 69 F HN 0.105 nan 8.300 nan 0.000 0.485 70 N N 0.594 119.296 118.700 0.004 0.000 2.364 70 N HA -0.105 4.642 4.740 0.011 0.000 0.183 70 N C 1.536 176.926 175.510 -0.199 0.000 1.022 70 N CA 1.294 54.299 53.050 -0.075 0.000 0.883 70 N CB -0.151 38.301 38.487 -0.058 0.000 0.965 70 N HN 0.485 nan 8.380 nan 0.000 0.438 71 I N -4.223 116.127 120.570 -0.367 0.000 4.403 71 I HA 0.227 4.403 4.170 0.011 0.000 0.331 71 I C -0.132 175.519 176.117 -0.777 0.000 1.327 71 I CA -0.380 60.604 61.300 -0.527 0.000 1.175 71 I CB 0.276 37.917 38.000 -0.598 0.000 1.165 71 I HN -0.223 nan 8.210 nan 0.000 0.413 72 D N 4.526 124.445 120.400 -0.802 0.000 2.426 72 D HA 0.037 4.684 4.640 0.011 0.000 0.261 72 D C -1.456 174.559 176.300 -0.476 0.000 1.245 72 D CA -1.244 52.295 54.000 -0.769 0.000 0.917 72 D CB 1.461 42.113 40.800 -0.245 0.000 1.123 72 D HN 0.119 nan 8.370 nan 0.000 0.508 73 P HA -0.128 nan 4.420 nan 0.000 0.220 73 P C 1.604 178.836 177.300 -0.113 0.000 1.148 73 P CA 0.306 63.190 63.100 -0.360 0.000 0.803 73 P CB 0.374 31.750 31.700 -0.541 0.000 0.782 74 V N -0.219 119.629 119.914 -0.111 0.000 2.295 74 V HA -0.241 3.886 4.120 0.011 0.000 0.246 74 V C 2.422 178.543 176.094 0.045 0.000 1.049 74 V CA 1.714 63.965 62.300 -0.080 0.000 1.024 74 V CB -1.232 30.331 31.823 -0.434 0.000 0.648 74 V HN 0.081 nan 8.190 nan 0.000 0.447 75 L N 0.079 121.300 121.223 -0.003 0.000 2.046 75 L HA -0.139 4.207 4.340 0.011 0.000 0.208 75 L C 2.799 179.667 176.870 -0.003 0.000 1.077 75 L CA 1.644 56.500 54.840 0.026 0.000 0.747 75 L CB -1.074 41.004 42.059 0.033 0.000 0.896 75 L HN 0.370 nan 8.230 nan 0.000 0.432 76 A N 0.285 123.073 122.820 -0.054 0.000 1.908 76 A HA -0.279 4.047 4.320 0.011 0.000 0.218 76 A C 2.289 179.829 177.584 -0.073 0.000 1.181 76 A CA 2.098 54.092 52.037 -0.071 0.000 0.627 76 A CB -0.550 18.386 19.000 -0.106 0.000 0.818 76 A HN 0.522 nan 8.150 nan 0.000 0.445 77 E N -0.247 119.903 120.200 -0.083 0.000 2.107 77 E HA -0.035 4.322 4.350 0.011 0.000 0.191 77 E C 2.084 178.523 176.600 -0.268 0.000 0.982 77 E CA 0.927 57.203 56.400 -0.206 0.000 0.809 77 E CB -0.296 29.233 29.700 -0.286 0.000 0.756 77 E HN 0.508 nan 8.360 nan 0.000 0.459 78 A N 2.087 124.883 122.820 -0.040 0.000 1.948 78 A HA -0.266 4.060 4.320 0.011 0.000 0.220 78 A C 2.077 179.686 177.584 0.042 0.000 1.177 78 A CA 2.184 54.306 52.037 0.142 0.000 0.636 78 A CB -0.620 18.541 19.000 0.269 0.000 0.815 78 A HN 0.424 nan 8.150 nan 0.000 0.449 79 K N -1.102 119.296 120.400 -0.004 0.000 2.418 79 K HA 0.067 4.394 4.320 0.011 0.000 0.195 79 K C 1.786 178.366 176.600 -0.034 0.000 1.035 79 K CA 0.756 57.035 56.287 -0.013 0.000 1.003 79 K CB -0.041 32.446 32.500 -0.021 0.000 0.793 79 K HN 0.338 nan 8.250 nan 0.000 0.494 80 R N 1.643 122.101 120.500 -0.069 0.000 2.310 80 R HA 0.058 4.405 4.340 0.011 0.000 0.202 80 R C -0.192 176.060 176.300 -0.081 0.000 0.933 80 R CA 0.021 56.074 56.100 -0.078 0.000 1.054 80 R CB 0.241 30.480 30.300 -0.103 0.000 0.985 80 R HN 0.329 nan 8.270 nan 0.000 0.489 81 R N -1.864 118.591 120.500 -0.074 0.000 2.733 81 R HA 0.357 4.704 4.340 0.011 0.000 0.272 81 R C -0.569 175.750 176.300 0.031 0.000 1.029 81 R CA -0.990 55.086 56.100 -0.040 0.000 0.888 81 R CB 0.614 30.854 30.300 -0.099 0.000 1.251 81 R HN -0.191 nan 8.270 nan 0.000 0.464 82 R N 0.459 120.997 120.500 0.064 0.000 2.572 82 R HA 0.170 4.516 4.340 0.011 0.000 0.370 82 R C -0.884 175.495 176.300 0.131 0.000 1.005 82 R CA -0.026 56.130 56.100 0.093 0.000 1.146 82 R CB 0.443 30.780 30.300 0.061 0.000 1.390 82 R HN 0.796 nan 8.270 nan 0.000 0.553 83 D N -0.595 119.907 120.400 0.170 0.000 2.340 83 D HA 0.174 4.820 4.640 0.011 0.000 0.243 83 D C 0.123 176.609 176.300 0.310 0.000 0.988 83 D CA -0.801 53.316 54.000 0.196 0.000 0.959 83 D CB 1.809 42.707 40.800 0.163 0.000 1.226 83 D HN -0.357 nan 8.370 nan 0.000 0.509 84 V N 1.118 121.186 119.914 0.257 0.000 2.529 84 V HA 0.190 4.316 4.120 0.011 0.000 0.292 84 V C -0.116 176.182 176.094 0.341 0.000 1.028 84 V CA 0.124 62.577 62.300 0.254 0.000 1.074 84 V CB -1.029 30.902 31.823 0.181 0.000 0.958 84 V HN 0.493 nan 8.190 nan 0.000 0.481 85 F N 4.361 124.446 119.950 0.226 0.000 2.577 85 F HA 0.776 5.311 4.527 0.013 0.000 0.318 85 F C -1.047 174.946 175.800 0.322 0.000 1.065 85 F CA -2.039 56.117 58.000 0.260 0.000 0.929 85 F CB 1.363 40.507 39.000 0.241 0.000 1.237 85 F HN 0.344 nan 8.300 nan 0.000 0.468 86 F N 4.889 125.001 119.950 0.269 0.000 2.399 86 F HA 0.647 5.179 4.527 0.009 0.000 0.334 86 F C -1.143 174.848 175.800 0.317 0.000 1.097 86 F CA -1.131 56.930 58.000 0.101 0.000 1.076 86 F CB 0.993 40.031 39.000 0.063 0.000 1.162 86 F HN 0.730 nan 8.300 nan 0.000 0.495 87 W N 4.084 124.820 121.300 -0.940 0.000 3.083 87 W HA 0.599 5.264 4.660 0.008 0.000 0.333 87 W C -2.024 173.883 176.519 -1.019 0.000 1.217 87 W CA -1.147 55.834 57.345 -0.607 0.000 1.170 87 W CB 1.108 30.568 29.460 -0.000 0.000 1.437 87 W HN 0.715 nan 8.180 nan 0.000 0.557 88 T N -0.081 114.285 114.554 -0.313 0.000 2.971 88 T HA 0.474 4.830 4.350 0.011 0.000 0.304 88 T C 0.579 174.859 174.700 -0.700 0.000 1.038 88 T CA 0.316 62.185 62.100 -0.384 0.000 1.007 88 T CB 1.554 70.296 68.868 -0.210 0.000 1.055 88 T HN 0.694 nan 8.240 nan 0.000 0.451 89 A N 3.154 125.502 122.820 -0.788 0.000 2.125 89 A HA 0.038 4.364 4.320 0.011 0.000 0.219 89 A C 1.677 178.803 177.584 -0.764 0.000 1.156 89 A CA 1.589 52.801 52.037 -1.375 0.000 0.671 89 A CB -0.558 18.139 19.000 -0.504 0.000 0.794 89 A HN 0.866 nan 8.150 nan 0.000 0.459 90 D N 0.174 120.305 120.400 -0.448 0.000 2.218 90 D HA -0.022 4.624 4.640 0.011 0.000 0.204 90 D C 1.829 178.020 176.300 -0.182 0.000 0.976 90 D CA 1.294 55.162 54.000 -0.221 0.000 0.853 90 D CB -0.176 40.551 40.800 -0.122 0.000 0.939 90 D HN 0.463 nan 8.370 nan 0.000 0.481 91 A N -0.242 122.393 122.820 -0.308 0.000 2.238 91 A HA 0.052 4.379 4.320 0.011 0.000 0.208 91 A C 0.072 177.718 177.584 0.105 0.000 1.177 91 A CA -0.127 51.850 52.037 -0.099 0.000 0.804 91 A CB -0.129 18.847 19.000 -0.040 0.000 0.823 91 A HN 0.059 nan 8.150 nan 0.000 0.482 92 W N -0.369 120.975 121.300 0.074 0.000 2.509 92 W HA 0.473 5.138 4.660 0.009 0.000 0.351 92 W C -2.674 173.873 176.519 0.045 0.000 1.107 92 W CA -3.496 53.888 57.345 0.065 0.000 1.264 92 W CB -0.855 28.657 29.460 0.088 0.000 1.312 92 W HN -0.082 nan 8.180 nan 0.000 0.608 93 P HA 0.001 nan 4.420 nan 0.000 0.257 93 P C 0.306 177.685 177.300 0.130 0.000 1.162 93 P CA 0.977 64.168 63.100 0.152 0.000 0.762 93 P CB 0.325 32.092 31.700 0.111 0.000 0.753 94 A N 4.627 127.500 122.820 0.089 0.000 2.140 94 A HA 0.134 4.461 4.320 0.011 0.000 0.209 94 A C 0.897 178.510 177.584 0.047 0.000 1.181 94 A CA 0.641 52.716 52.037 0.063 0.000 0.824 94 A CB 0.183 19.209 19.000 0.043 0.000 0.879 94 A HN 0.430 nan 8.150 nan 0.000 0.480 95 R N -1.798 118.730 120.500 0.046 0.000 2.902 95 R HA 0.593 4.940 4.340 0.011 0.000 0.258 95 R C 0.253 176.575 176.300 0.036 0.000 1.071 95 R CA -0.014 56.107 56.100 0.035 0.000 1.024 95 R CB 1.367 31.685 30.300 0.029 0.000 1.184 95 R HN 0.626 nan 8.270 nan 0.000 0.492 96 G N -0.073 108.744 108.800 0.029 0.000 2.710 96 G HA2 -0.243 3.724 3.960 0.011 0.000 0.668 96 G HA3 -0.243 3.724 3.960 0.011 0.000 0.668 96 G C -0.062 174.854 174.900 0.027 0.000 1.320 96 G CA -0.161 44.954 45.100 0.026 0.000 0.860 96 G HN 0.669 nan 8.290 nan 0.000 0.538 97 S N -1.318 114.396 115.700 0.022 0.000 2.663 97 S HA 0.557 5.033 4.470 0.011 0.000 0.243 97 S C 1.078 175.690 174.600 0.019 0.000 1.009 97 S CA 0.919 59.133 58.200 0.023 0.000 0.988 97 S CB -0.062 63.150 63.200 0.019 0.000 0.896 97 S HN 2.228 nan 8.310 nan 0.000 0.502 98 S N 2.468 118.178 115.700 0.016 0.000 2.580 98 S HA 0.249 4.725 4.470 0.011 0.000 0.266 98 S C -1.140 173.461 174.600 0.001 0.000 1.354 98 S CA -0.654 57.547 58.200 0.002 0.000 1.008 98 S CB 0.049 63.246 63.200 -0.005 0.000 0.898 98 S HN 0.249 nan 8.310 nan 0.000 0.555 99 P HA -0.026 nan 4.420 nan 0.000 0.223 99 P C 1.497 178.758 177.300 -0.064 0.000 1.151 99 P CA 0.685 63.765 63.100 -0.034 0.000 0.787 99 P CB 0.021 31.682 31.700 -0.065 0.000 0.788 100 L N -0.495 120.681 121.223 -0.079 0.000 2.156 100 L HA -0.051 4.295 4.340 0.011 0.000 0.208 100 L C 2.984 179.899 176.870 0.076 0.000 1.095 100 L CA 0.855 55.655 54.840 -0.067 0.000 0.770 100 L CB -0.435 41.553 42.059 -0.119 0.000 0.914 100 L HN -0.069 nan 8.230 nan 0.000 0.439 101 R N 0.764 121.305 120.500 0.068 0.000 2.092 101 R HA -0.189 4.157 4.340 0.011 0.000 0.231 101 R C 2.189 178.545 176.300 0.095 0.000 1.119 101 R CA 1.490 57.647 56.100 0.094 0.000 0.970 101 R CB -0.300 30.040 30.300 0.067 0.000 0.864 101 R HN 0.285 nan 8.270 nan 0.000 0.440 102 R N -0.764 119.789 120.500 0.088 0.000 2.115 102 R HA -0.108 4.239 4.340 0.011 0.000 0.226 102 R C 2.142 178.526 176.300 0.140 0.000 1.100 102 R CA 1.083 57.250 56.100 0.112 0.000 0.980 102 R CB -0.342 30.037 30.300 0.132 0.000 0.875 102 R HN 0.184 nan 8.270 nan 0.000 0.445 103 F N 1.612 121.501 119.950 -0.102 0.000 2.146 103 F HA -0.113 4.420 4.527 0.010 0.000 0.298 103 F C 2.440 178.257 175.800 0.028 0.000 1.096 103 F CA 1.542 59.419 58.000 -0.204 0.000 1.275 103 F CB -0.277 38.427 39.000 -0.494 0.000 1.008 103 F HN -0.102 nan 8.300 nan 0.000 0.480 104 R N 0.510 121.066 120.500 0.093 0.000 2.075 104 R HA -0.181 4.165 4.340 0.011 0.000 0.230 104 R C 1.969 178.250 176.300 -0.031 0.000 1.140 104 R CA 2.255 58.437 56.100 0.136 0.000 0.928 104 R CB -0.826 29.634 30.300 0.266 0.000 0.834 104 R HN 0.206 nan 8.270 nan 0.000 0.429 105 D N 0.493 120.892 120.400 -0.002 0.000 2.149 105 D HA -0.197 4.450 4.640 0.011 0.000 0.194 105 D C 1.871 178.112 176.300 -0.098 0.000 1.001 105 D CA 1.716 55.694 54.000 -0.036 0.000 0.849 105 D CB -0.261 40.542 40.800 0.005 0.000 0.939 105 D HN 0.513 nan 8.370 nan 0.000 0.449 106 E N 0.713 120.869 120.200 -0.072 0.000 2.047 106 E HA -0.080 4.276 4.350 0.011 0.000 0.191 106 E C 2.218 178.543 176.600 -0.459 0.000 0.987 106 E CA 0.885 57.241 56.400 -0.074 0.000 0.799 106 E CB -0.093 29.785 29.700 0.296 0.000 0.752 106 E HN 0.195 nan 8.360 nan 0.000 0.449 107 A N 1.655 124.029 122.820 -0.743 0.000 1.873 107 A HA -0.215 4.111 4.320 0.011 0.000 0.218 107 A C 2.233 179.464 177.584 -0.588 0.000 1.193 107 A CA 1.388 52.807 52.037 -1.030 0.000 0.629 107 A CB -0.779 17.791 19.000 -0.716 0.000 0.826 107 A HN 0.154 nan 8.150 nan 0.000 0.447 108 I N 0.682 121.042 120.570 -0.350 0.000 2.286 108 I HA -0.241 3.935 4.170 0.011 0.000 0.248 108 I C 2.787 178.753 176.117 -0.251 0.000 1.115 108 I CA 1.564 62.719 61.300 -0.241 0.000 1.392 108 I CB -0.246 37.657 38.000 -0.160 0.000 1.065 108 I HN 0.544 nan 8.210 nan 0.000 0.418 109 S N -0.479 115.044 115.700 -0.294 0.000 2.447 109 S HA -0.168 4.308 4.470 0.011 0.000 0.233 109 S C 1.633 175.963 174.600 -0.449 0.000 1.006 109 S CA 0.899 58.900 58.200 -0.332 0.000 0.957 109 S CB -0.408 62.585 63.200 -0.345 0.000 0.773 109 S HN 0.474 nan 8.310 nan 0.000 0.507 110 H N 0.702 119.580 119.070 -0.319 0.000 2.505 110 H HA 0.343 4.906 4.556 0.011 0.000 0.289 110 H C 1.744 176.892 175.328 -0.300 0.000 1.052 110 H CA 0.254 56.118 56.048 -0.308 0.000 1.156 110 H CB 0.145 29.633 29.762 -0.458 0.000 1.507 110 H HN 0.611 nan 8.280 nan 0.000 0.548 111 G N 1.285 109.973 108.800 -0.188 0.000 2.179 111 G HA2 -0.252 3.715 3.960 0.011 0.000 0.260 111 G HA3 -0.252 3.715 3.960 0.011 0.000 0.260 111 G C 0.428 175.218 174.900 -0.182 0.000 0.977 111 G CA 0.068 45.078 45.100 -0.151 0.000 0.641 111 G HN 0.280 nan 8.290 nan 0.000 0.533 112 I N 1.503 121.904 120.570 -0.283 0.000 2.191 112 I HA 0.303 4.480 4.170 0.011 0.000 0.289 112 I C 1.460 177.536 176.117 -0.068 0.000 1.141 112 I CA 0.007 61.176 61.300 -0.218 0.000 1.430 112 I CB 0.134 37.912 38.000 -0.370 0.000 1.497 112 I HN 0.300 nan 8.210 nan 0.000 0.636 113 R N 2.756 123.216 120.500 -0.065 0.000 2.105 113 R HA 0.077 4.424 4.340 0.011 0.000 0.214 113 R C 0.654 176.892 176.300 -0.103 0.000 1.091 113 R CA 0.831 56.885 56.100 -0.076 0.000 1.007 113 R CB 0.606 30.844 30.300 -0.104 0.000 0.912 113 R HN 0.700 nan 8.270 nan 0.000 0.450 114 C N -2.193 116.954 119.300 -0.254 0.000 3.291 114 C HA 0.958 5.424 4.460 0.011 0.000 0.316 114 C C -0.087 174.264 174.990 -1.065 0.000 1.391 114 C CA -0.207 58.394 59.018 -0.695 0.000 1.394 114 C CB 1.387 28.961 27.740 -0.276 0.000 1.744 114 C HN 0.510 nan 8.230 nan 0.000 0.461 115 G N -0.470 107.311 108.800 -1.698 0.000 2.342 115 G HA2 0.710 4.677 3.960 0.011 0.000 0.297 115 G HA3 0.710 4.677 3.960 0.011 0.000 0.297 115 G C -1.433 172.845 174.900 -1.037 0.000 1.313 115 G CA 0.154 44.590 45.100 -1.108 0.000 0.830 115 G HN 2.197 nan 8.290 nan 0.000 0.506 116 V N -2.556 117.110 119.914 -0.414 0.000 2.735 116 V HA 0.943 5.070 4.120 0.011 0.000 0.310 116 V C -0.316 175.756 176.094 -0.036 0.000 1.061 116 V CA -0.734 61.460 62.300 -0.176 0.000 0.913 116 V CB 1.492 33.326 31.823 0.019 0.000 1.005 116 V HN 0.915 nan 8.190 nan 0.000 0.428 117 T N 4.805 119.235 114.554 -0.207 0.000 2.861 117 T HA 0.686 5.043 4.350 0.011 0.000 0.287 117 T C -0.442 174.191 174.700 -0.112 0.000 1.003 117 T CA -0.214 61.783 62.100 -0.172 0.000 0.977 117 T CB 1.502 70.167 68.868 -0.338 0.000 0.996 117 T HN 0.660 nan 8.240 nan 0.000 0.448 118 I N 5.835 126.441 120.570 0.059 0.000 2.330 118 I HA 0.333 4.509 4.170 0.011 0.000 0.286 118 I C -2.216 173.986 176.117 0.142 0.000 1.025 118 I CA -2.208 59.170 61.300 0.130 0.000 1.197 118 I CB 1.693 39.783 38.000 0.151 0.000 1.358 118 I HN 0.282 nan 8.210 nan 0.000 0.467 119 P HA 0.444 nan 4.420 nan 0.000 0.296 119 P C -1.002 176.361 177.300 0.106 0.000 1.301 119 P CA -0.576 62.623 63.100 0.166 0.000 0.862 119 P CB 2.778 34.633 31.700 0.258 0.000 1.046 120 V N 2.352 122.299 119.914 0.054 0.000 2.777 120 V HA 0.251 4.378 4.120 0.011 0.000 0.306 120 V C -0.114 175.971 176.094 -0.015 0.000 1.112 120 V CA -0.641 61.674 62.300 0.024 0.000 0.917 120 V CB 2.110 33.942 31.823 0.016 0.000 1.018 120 V HN 0.607 nan 8.190 nan 0.000 0.426 121 E N 2.941 123.133 120.200 -0.014 0.000 2.167 121 E HA 0.593 4.949 4.350 0.011 0.000 0.284 121 E C 0.456 177.022 176.600 -0.056 0.000 1.016 121 E CA -0.007 56.374 56.400 -0.032 0.000 0.817 121 E CB 1.466 31.157 29.700 -0.015 0.000 1.080 121 E HN 0.834 nan 8.360 nan 0.000 0.397 122 G N 2.532 111.279 108.800 -0.088 0.000 2.630 122 G HA2 0.185 4.151 3.960 0.011 0.000 0.223 122 G HA3 0.185 4.151 3.960 0.011 0.000 0.223 122 G C -0.305 174.535 174.900 -0.101 0.000 1.434 122 G CA -0.196 44.833 45.100 -0.118 0.000 1.057 122 G HN 0.633 nan 8.290 nan 0.000 0.570 123 S N -2.057 113.559 115.700 -0.141 0.000 2.601 123 S HA 0.302 4.779 4.470 0.011 0.000 0.271 123 S C -0.058 174.460 174.600 -0.136 0.000 1.305 123 S CA -0.197 57.851 58.200 -0.254 0.000 1.022 123 S CB 0.287 63.224 63.200 -0.439 0.000 0.940 123 S HN 0.836 nan 8.310 nan 0.000 0.525 124 Y N 0.354 120.650 120.300 -0.006 0.000 4.079 124 Y HA -0.271 4.286 4.550 0.011 0.000 0.223 124 Y C 1.567 177.455 175.900 -0.020 0.000 1.155 124 Y CA 0.461 58.555 58.100 -0.010 0.000 1.805 124 Y CB -1.945 36.511 38.460 -0.007 0.000 1.571 124 Y HN 1.470 nan 8.280 nan 0.000 0.654 125 G N -0.183 108.675 108.800 0.096 0.000 2.162 125 G HA2 -0.368 3.599 3.960 0.011 0.000 0.260 125 G HA3 -0.368 3.599 3.960 0.011 0.000 0.260 125 G C 0.265 175.175 174.900 0.017 0.000 0.976 125 G CA 0.524 45.650 45.100 0.044 0.000 0.655 125 G HN 0.910 nan 8.290 nan 0.000 0.533 126 S N -0.005 115.706 115.700 0.019 0.000 2.568 126 S HA 0.634 5.110 4.470 0.011 0.000 0.282 126 S C 0.581 175.147 174.600 -0.056 0.000 1.338 126 S CA 0.893 59.083 58.200 -0.018 0.000 1.045 126 S CB 0.891 64.079 63.200 -0.020 0.000 0.873 126 S HN 1.871 nan 8.310 nan 0.000 0.516 127 A N 4.845 127.620 122.820 -0.076 0.000 2.355 127 A HA 0.802 5.128 4.320 0.011 0.000 0.317 127 A C -0.568 176.938 177.584 -0.131 0.000 1.094 127 A CA -0.825 51.161 52.037 -0.086 0.000 0.764 127 A CB 0.924 19.883 19.000 -0.068 0.000 1.230 127 A HN 0.868 nan 8.150 nan 0.000 0.448 128 M N 2.536 122.059 119.600 -0.129 0.000 2.572 128 M HA 0.751 5.237 4.480 0.011 0.000 0.299 128 M C -0.640 175.592 176.300 -0.114 0.000 1.205 128 M CA -0.325 54.867 55.300 -0.181 0.000 0.876 128 M CB 2.428 34.942 32.600 -0.143 0.000 1.728 128 M HN 0.854 nan 8.290 nan 0.000 0.458 129 M N 1.634 121.125 119.600 -0.182 0.000 2.490 129 M HA 0.730 5.216 4.480 0.011 0.000 0.286 129 M C -2.381 173.901 176.300 -0.030 0.000 1.185 129 M CA -0.968 54.303 55.300 -0.048 0.000 0.912 129 M CB 2.469 35.062 32.600 -0.013 0.000 1.744 129 M HN 0.600 nan 8.290 nan 0.000 0.494 130 L N 1.898 123.158 121.223 0.062 0.000 2.376 130 L HA 0.833 5.180 4.340 0.011 0.000 0.275 130 L C -1.299 175.532 176.870 -0.065 0.000 0.987 130 L CA 0.489 55.357 54.840 0.046 0.000 0.828 130 L CB 2.311 44.437 42.059 0.111 0.000 1.249 130 L HN 0.943 nan 8.230 nan 0.000 0.409 131 T N 4.684 119.145 114.554 -0.154 0.000 2.885 131 T HA 0.643 4.999 4.350 0.011 0.000 0.285 131 T C -1.049 173.434 174.700 -0.362 0.000 1.019 131 T CA -0.082 61.971 62.100 -0.079 0.000 1.010 131 T CB 1.026 70.010 68.868 0.194 0.000 1.022 131 T HN 0.254 nan 8.240 nan 0.000 0.466 132 F N 1.466 121.452 119.950 0.060 0.000 2.499 132 F HA 0.668 5.201 4.527 0.010 0.000 0.333 132 F C 0.342 176.029 175.800 -0.189 0.000 1.138 132 F CA -0.842 57.099 58.000 -0.097 0.000 0.945 132 F CB 1.458 40.152 39.000 -0.510 0.000 1.181 132 F HN 0.683 nan 8.300 nan 0.000 0.435 133 A N 2.088 125.082 122.820 0.291 0.000 2.330 133 A HA 0.855 5.182 4.320 0.011 0.000 0.329 133 A C -0.630 177.149 177.584 0.324 0.000 1.135 133 A CA -0.637 51.548 52.037 0.247 0.000 0.817 133 A CB 1.753 20.902 19.000 0.250 0.000 1.269 133 A HN 0.605 nan 8.150 nan 0.000 0.469 134 S N 0.582 116.394 115.700 0.187 0.000 2.540 134 S HA 0.681 5.157 4.470 0.011 0.000 0.275 134 S C -2.407 172.192 174.600 -0.002 0.000 1.123 134 S CA -1.187 57.082 58.200 0.116 0.000 0.907 134 S CB 1.994 65.243 63.200 0.082 0.000 1.081 134 S HN 0.442 nan 8.310 nan 0.000 0.476 135 P HA 0.096 nan 4.420 nan 0.000 0.236 135 P C -0.012 177.250 177.300 -0.063 0.000 1.177 135 P CA 0.397 63.461 63.100 -0.059 0.000 0.773 135 P CB 0.137 31.804 31.700 -0.056 0.000 0.878 136 E N 0.319 120.484 120.200 -0.058 0.000 2.421 136 E HA 0.049 4.405 4.350 0.011 0.000 0.253 136 E C 1.405 177.973 176.600 -0.054 0.000 1.277 136 E CA -0.318 56.044 56.400 -0.064 0.000 0.968 136 E CB 0.807 30.458 29.700 -0.081 0.000 1.040 136 E HN 0.002 nan 8.360 nan 0.000 0.512 137 R N 0.530 120.999 120.500 -0.051 0.000 2.070 137 R HA -0.069 4.277 4.340 0.011 0.000 0.227 137 R C 0.425 176.732 176.300 0.011 0.000 1.147 137 R CA 1.442 57.523 56.100 -0.032 0.000 0.924 137 R CB 0.199 30.474 30.300 -0.041 0.000 0.827 137 R HN 0.285 nan 8.270 nan 0.000 0.431 138 K N 0.412 120.795 120.400 -0.029 0.000 2.637 138 K HA 0.254 4.581 4.320 0.011 0.000 0.248 138 K C -1.972 174.542 176.600 -0.144 0.000 0.971 138 K CA -0.466 55.790 56.287 -0.053 0.000 0.858 138 K CB 2.170 34.567 32.500 -0.171 0.000 1.170 138 K HN 0.021 nan 8.250 nan 0.000 0.443 139 V N 3.498 123.361 119.914 -0.084 0.000 2.357 139 V HA 0.258 4.385 4.120 0.011 0.000 0.281 139 V C -1.140 174.930 176.094 -0.040 0.000 1.015 139 V CA -0.744 61.430 62.300 -0.210 0.000 0.827 139 V CB 1.303 32.844 31.823 -0.470 0.000 1.018 139 V HN 0.752 nan 8.190 nan 0.000 0.432 140 D N 4.342 124.652 120.400 -0.150 0.000 2.469 140 D HA 0.410 5.057 4.640 0.011 0.000 0.251 140 D C 0.574 176.883 176.300 0.015 0.000 1.173 140 D CA -0.490 53.472 54.000 -0.063 0.000 0.882 140 D CB 1.485 41.979 40.800 -0.509 0.000 1.129 140 D HN 0.540 nan 8.370 nan 0.000 0.549 141 I N 1.066 121.732 120.570 0.159 0.000 3.928 141 I HA 0.166 4.343 4.170 0.011 0.000 0.335 141 I C 1.265 177.455 176.117 0.121 0.000 1.325 141 I CA -0.230 61.139 61.300 0.115 0.000 1.107 141 I CB 0.200 38.291 38.000 0.151 0.000 1.014 141 I HN 0.197 nan 8.210 nan 0.000 0.400 142 S N 1.173 116.957 115.700 0.140 0.000 2.442 142 S HA -0.050 4.426 4.470 0.011 0.000 0.236 142 S C 1.849 176.518 174.600 0.114 0.000 1.007 142 S CA 1.044 59.334 58.200 0.150 0.000 0.965 142 S CB -0.863 62.458 63.200 0.201 0.000 0.773 142 S HN 0.596 nan 8.310 nan 0.000 0.504 143 G N 0.802 109.648 108.800 0.076 0.000 2.683 143 G HA2 0.196 4.163 3.960 0.011 0.000 0.213 143 G HA3 0.196 4.163 3.960 0.011 0.000 0.213 143 G C 1.305 176.235 174.900 0.049 0.000 1.142 143 G CA 0.585 45.718 45.100 0.055 0.000 0.793 143 G HN 0.800 nan 8.290 nan 0.000 0.534 144 V N -2.530 117.415 119.914 0.052 0.000 3.455 144 V HA 0.424 4.550 4.120 0.011 0.000 0.250 144 V C 1.185 177.318 176.094 0.065 0.000 1.230 144 V CA -0.375 61.953 62.300 0.047 0.000 1.105 144 V CB -0.376 31.466 31.823 0.031 0.000 0.850 144 V HN 0.111 nan 8.190 nan 0.000 0.461 145 L N 2.840 124.116 121.223 0.088 0.000 2.499 145 L HA 0.180 4.527 4.340 0.011 0.000 0.273 145 L C 0.143 177.067 176.870 0.090 0.000 1.195 145 L CA 0.439 55.343 54.840 0.107 0.000 0.882 145 L CB 0.711 42.855 42.059 0.140 0.000 1.133 145 L HN 0.499 nan 8.230 nan 0.000 0.483 146 D N 6.060 126.507 120.400 0.078 0.000 2.343 146 D HA 0.133 4.780 4.640 0.011 0.000 0.255 146 D C -1.655 174.686 176.300 0.068 0.000 1.187 146 D CA -1.381 52.658 54.000 0.064 0.000 0.875 146 D CB 1.404 42.233 40.800 0.049 0.000 1.136 146 D HN 0.242 nan 8.370 nan 0.000 0.469 147 P HA -0.212 nan 4.420 nan 0.000 0.216 147 P C 0.802 178.141 177.300 0.064 0.000 1.157 147 P CA 1.656 64.801 63.100 0.076 0.000 0.880 147 P CB 0.180 31.923 31.700 0.072 0.000 0.791 148 K N -0.589 119.841 120.400 0.050 0.000 2.057 148 K HA -0.091 4.236 4.320 0.011 0.000 0.206 148 K C 2.046 178.667 176.600 0.035 0.000 1.050 148 K CA 1.010 57.322 56.287 0.041 0.000 0.935 148 K CB -0.234 32.285 32.500 0.032 0.000 0.715 148 K HN 0.026 nan 8.250 nan 0.000 0.439 149 K N 0.738 121.157 120.400 0.031 0.000 2.148 149 K HA -0.033 4.294 4.320 0.011 0.000 0.204 149 K C 2.132 178.741 176.600 0.015 0.000 1.050 149 K CA 1.056 57.352 56.287 0.015 0.000 0.942 149 K CB -0.208 32.298 32.500 0.010 0.000 0.724 149 K HN 0.123 nan 8.250 nan 0.000 0.446 150 A N 1.016 123.861 122.820 0.041 0.000 1.908 150 A HA -0.136 4.190 4.320 0.011 0.000 0.218 150 A C 2.461 180.082 177.584 0.061 0.000 1.181 150 A CA 1.713 53.787 52.037 0.061 0.000 0.627 150 A CB -0.651 18.407 19.000 0.098 0.000 0.818 150 A HN 0.066 nan 8.150 nan 0.000 0.445 151 V N -0.009 119.940 119.914 0.059 0.000 2.358 151 V HA -0.299 3.828 4.120 0.011 0.000 0.246 151 V C 2.710 178.833 176.094 0.049 0.000 1.047 151 V CA 2.222 64.557 62.300 0.059 0.000 1.035 151 V CB -0.832 31.023 31.823 0.054 0.000 0.658 151 V HN 0.781 nan 8.190 nan 0.000 0.452 152 Q N -0.242 119.578 119.800 0.034 0.000 2.061 152 Q HA -0.272 4.074 4.340 0.011 0.000 0.204 152 Q C 2.271 178.280 176.000 0.015 0.000 0.984 152 Q CA 2.303 58.121 55.803 0.025 0.000 0.846 152 Q CB -0.244 28.498 28.738 0.007 0.000 0.902 152 Q HN 0.574 nan 8.270 nan 0.000 0.421 153 L N 0.574 121.793 121.223 -0.008 0.000 2.083 153 L HA -0.163 4.183 4.340 0.011 0.000 0.209 153 L C 2.123 178.990 176.870 -0.004 0.000 1.083 153 L CA 1.495 56.313 54.840 -0.037 0.000 0.752 153 L CB -0.782 41.225 42.059 -0.085 0.000 0.899 153 L HN 0.388 nan 8.230 nan 0.000 0.433 154 L N -0.799 120.449 121.223 0.043 0.000 2.056 154 L HA -0.158 4.189 4.340 0.011 0.000 0.207 154 L C 2.345 179.259 176.870 0.074 0.000 1.078 154 L CA 1.879 56.767 54.840 0.081 0.000 0.749 154 L CB -0.666 41.459 42.059 0.110 0.000 0.901 154 L HN 0.372 nan 8.230 nan 0.000 0.433 155 M N -0.921 118.730 119.600 0.086 0.000 2.175 155 M HA -0.191 4.296 4.480 0.011 0.000 0.264 155 M C 2.282 178.691 176.300 0.183 0.000 1.063 155 M CA 1.492 56.886 55.300 0.157 0.000 1.119 155 M CB -0.900 31.811 32.600 0.186 0.000 1.377 155 M HN 0.303 nan 8.290 nan 0.000 0.415 156 M N -0.784 118.864 119.600 0.080 0.000 2.132 156 M HA -0.146 4.341 4.480 0.011 0.000 0.263 156 M C 2.211 178.480 176.300 -0.052 0.000 1.065 156 M CA 1.163 56.483 55.300 0.033 0.000 1.122 156 M CB -0.497 32.089 32.600 -0.024 0.000 1.365 156 M HN 0.029 nan 8.290 nan 0.000 0.411 157 V N -0.241 119.595 119.914 -0.130 0.000 2.343 157 V HA -0.313 3.813 4.120 0.011 0.000 0.247 157 V C 2.408 178.247 176.094 -0.426 0.000 1.051 157 V CA 2.046 64.161 62.300 -0.309 0.000 1.036 157 V CB -1.143 30.457 31.823 -0.371 0.000 0.654 157 V HN 0.555 nan 8.190 nan 0.000 0.451 158 H N -1.053 117.768 119.070 -0.416 0.000 2.290 158 H HA -0.227 4.336 4.556 0.012 0.000 0.298 158 H C 2.374 177.498 175.328 -0.340 0.000 1.087 158 H CA 2.531 58.344 56.048 -0.393 0.000 1.291 158 H CB -0.205 29.400 29.762 -0.262 0.000 1.369 158 H HN 0.489 nan 8.280 nan 0.000 0.492 159 Y N 0.620 120.744 120.300 -0.292 0.000 2.242 159 Y HA -0.195 4.361 4.550 0.010 0.000 0.291 159 Y C 3.054 178.798 175.900 -0.260 0.000 1.137 159 Y CA 1.132 59.043 58.100 -0.315 0.000 1.181 159 Y CB -0.041 38.324 38.460 -0.159 0.000 0.989 159 Y HN 0.281 nan 8.280 nan 0.000 0.527 160 Q N 0.437 120.179 119.800 -0.096 0.000 2.061 160 Q HA -0.180 4.166 4.340 0.011 0.000 0.204 160 Q C 2.131 178.002 176.000 -0.214 0.000 0.984 160 Q CA 1.616 57.333 55.803 -0.144 0.000 0.846 160 Q CB -0.500 28.132 28.738 -0.178 0.000 0.902 160 Q HN 0.493 nan 8.270 nan 0.000 0.421 161 L N -0.052 120.980 121.223 -0.319 0.000 2.131 161 L HA -0.202 4.144 4.340 0.011 0.000 0.210 161 L C 2.209 178.947 176.870 -0.221 0.000 1.092 161 L CA 1.174 55.812 54.840 -0.335 0.000 0.759 161 L CB -0.375 41.435 42.059 -0.415 0.000 0.903 161 L HN 0.191 nan 8.230 nan 0.000 0.435 162 K N 0.498 120.760 120.400 -0.230 0.000 2.057 162 K HA -0.042 4.285 4.320 0.011 0.000 0.206 162 K C 1.373 177.917 176.600 -0.094 0.000 1.050 162 K CA 1.032 57.222 56.287 -0.162 0.000 0.935 162 K CB -0.082 32.300 32.500 -0.197 0.000 0.715 162 K HN 0.300 nan 8.250 nan 0.000 0.439 163 I N 1.738 122.258 120.570 -0.083 0.000 3.309 163 I HA -0.032 4.145 4.170 0.011 0.000 0.287 163 I C 1.004 177.082 176.117 -0.066 0.000 1.221 163 I CA 0.598 61.864 61.300 -0.056 0.000 1.575 163 I CB -0.326 37.647 38.000 -0.046 0.000 1.254 163 I HN 0.197 nan 8.210 nan 0.000 0.600 164 I N -0.327 120.202 120.570 -0.069 0.000 5.065 164 I HA 0.009 4.185 4.170 0.011 0.000 0.319 164 I C 2.140 178.231 176.117 -0.042 0.000 1.139 164 I CA 0.296 61.561 61.300 -0.059 0.000 1.476 164 I CB -0.145 37.801 38.000 -0.090 0.000 1.787 164 I HN 0.149 nan 8.210 nan 0.000 0.549 165 A N 1.786 124.575 122.820 -0.052 0.000 2.178 165 A HA 0.328 4.654 4.320 0.011 0.000 0.218 165 A C 1.362 178.934 177.584 -0.020 0.000 1.157 165 A CA 1.060 53.080 52.037 -0.029 0.000 0.689 165 A CB -0.624 18.356 19.000 -0.033 0.000 0.787 165 A HN 0.356 nan 8.150 nan 0.000 0.465 166 A N 0.285 123.091 122.820 -0.024 0.000 2.425 166 A HA 0.380 4.707 4.320 0.011 0.000 0.242 166 A C 0.534 178.111 177.584 -0.010 0.000 1.077 166 A CA -0.308 51.719 52.037 -0.016 0.000 0.781 166 A CB 0.079 19.068 19.000 -0.018 0.000 1.020 166 A HN 0.518 nan 8.150 nan 0.000 0.494 167 K N 0.121 120.517 120.400 -0.007 0.000 2.455 167 K HA 0.024 4.351 4.320 0.011 0.000 0.269 167 K C 1.761 178.358 176.600 -0.005 0.000 0.972 167 K CA 0.726 57.011 56.287 -0.004 0.000 0.938 167 K CB 0.186 32.684 32.500 -0.004 0.000 0.931 167 K HN 0.926 nan 8.250 nan 0.000 0.507 168 T N -1.633 112.919 114.554 -0.003 0.000 2.555 168 T HA -0.165 4.192 4.350 0.011 0.000 0.264 168 T C 0.601 175.298 174.700 -0.005 0.000 1.083 168 T CA 0.969 63.067 62.100 -0.003 0.000 1.179 168 T CB -0.453 68.413 68.868 -0.003 0.000 0.863 168 T HN 0.411 nan 8.240 nan 0.000 0.412 169 V N 1.731 121.642 119.914 -0.004 0.000 3.556 169 V HA -0.087 4.039 4.120 0.011 0.000 0.463 169 V C -0.108 175.983 176.094 -0.004 0.000 0.681 169 V CA -0.073 62.224 62.300 -0.005 0.000 1.957 169 V CB -1.856 29.963 31.823 -0.006 0.000 2.397 169 V HN 0.618 nan 8.190 nan 0.000 0.496 170 L N 3.146 124.367 121.223 -0.004 0.000 2.352 170 L HA 0.665 5.011 4.340 0.011 0.000 0.269 170 L C 0.439 177.307 176.870 -0.003 0.000 1.034 170 L CA -0.550 54.288 54.840 -0.004 0.000 0.806 170 L CB 1.564 43.620 42.059 -0.005 0.000 1.244 170 L HN 0.703 nan 8.230 nan 0.000 0.447 171 N N 1.343 120.041 118.700 -0.003 0.000 2.457 171 N HA 0.285 5.032 4.740 0.011 0.000 0.250 171 N C -2.042 173.468 175.510 -0.001 0.000 0.982 171 N CA -2.034 51.015 53.050 -0.002 0.000 0.941 171 N CB 1.616 40.102 38.487 -0.001 0.000 1.120 171 N HN 0.153 nan 8.380 nan 0.000 0.505 172 P HA -0.239 nan 4.420 nan 0.000 0.218 172 P C 0.575 177.877 177.300 0.003 0.000 1.154 172 P CA 1.848 64.949 63.100 0.001 0.000 0.872 172 P CB 0.261 31.963 31.700 0.002 0.000 0.790 173 K N -0.672 119.731 120.400 0.005 0.000 2.152 173 K HA -0.170 4.157 4.320 0.011 0.000 0.206 173 K C 2.105 178.709 176.600 0.005 0.000 1.048 173 K CA 1.220 57.511 56.287 0.008 0.000 0.933 173 K CB -0.307 32.197 32.500 0.007 0.000 0.721 173 K HN 0.359 nan 8.250 nan 0.000 0.447 174 Q N -0.492 119.309 119.800 0.002 0.000 2.424 174 Q HA 0.072 4.418 4.340 0.011 0.000 0.204 174 Q C 0.183 176.182 176.000 -0.001 0.000 0.933 174 Q CA 0.254 56.058 55.803 0.001 0.000 0.929 174 Q CB 0.327 29.065 28.738 -0.001 0.000 1.037 174 Q HN 0.194 nan 8.270 nan 0.000 0.511 175 M N 0.854 120.453 119.600 -0.002 0.000 2.367 175 M HA 0.299 4.786 4.480 0.011 0.000 0.339 175 M C -0.147 176.150 176.300 -0.005 0.000 1.177 175 M CA -0.568 54.729 55.300 -0.005 0.000 1.068 175 M CB 0.843 33.438 32.600 -0.008 0.000 1.602 175 M HN 0.011 nan 8.290 nan 0.000 0.457 176 L N 1.683 122.900 121.223 -0.010 0.000 2.426 176 L HA 0.173 4.520 4.340 0.011 0.000 0.271 176 L C 0.968 177.826 176.870 -0.020 0.000 1.169 176 L CA -0.290 54.543 54.840 -0.012 0.000 0.836 176 L CB 0.723 42.772 42.059 -0.017 0.000 1.112 176 L HN 0.881 nan 8.230 nan 0.000 0.465 177 S N 2.224 117.910 115.700 -0.024 0.000 2.614 177 S HA 0.287 4.764 4.470 0.011 0.000 0.265 177 S C -1.888 172.673 174.600 -0.066 0.000 1.303 177 S CA -1.152 57.024 58.200 -0.041 0.000 1.000 177 S CB 1.185 64.358 63.200 -0.044 0.000 0.935 177 S HN 0.396 nan 8.310 nan 0.000 0.551 178 P HA -0.187 nan 4.420 nan 0.000 0.215 178 P C 1.795 179.033 177.300 -0.103 0.000 1.157 178 P CA 1.262 64.319 63.100 -0.071 0.000 0.874 178 P CB -0.049 31.618 31.700 -0.055 0.000 0.790 179 R N 0.546 120.939 120.500 -0.179 0.000 2.189 179 R HA -0.055 4.292 4.340 0.011 0.000 0.218 179 R C 1.566 177.697 176.300 -0.281 0.000 1.074 179 R CA 1.565 57.498 56.100 -0.277 0.000 0.991 179 R CB -1.182 28.807 30.300 -0.517 0.000 0.883 179 R HN 0.242 nan 8.270 nan 0.000 0.457 180 E N 0.628 120.697 120.200 -0.219 0.000 2.046 180 E HA -0.113 4.244 4.350 0.011 0.000 0.190 180 E C 1.925 178.505 176.600 -0.033 0.000 0.982 180 E CA 1.340 57.692 56.400 -0.080 0.000 0.800 180 E CB -0.175 29.511 29.700 -0.023 0.000 0.756 180 E HN 0.142 nan 8.360 nan 0.000 0.449 181 M N 0.799 120.368 119.600 -0.052 0.000 2.149 181 M HA -0.156 4.331 4.480 0.011 0.000 0.261 181 M C 1.754 178.014 176.300 -0.067 0.000 1.064 181 M CA 1.494 56.762 55.300 -0.054 0.000 1.102 181 M CB -0.032 32.531 32.600 -0.062 0.000 1.369 181 M HN 0.058 nan 8.290 nan 0.000 0.408 182 L N -1.555 119.636 121.223 -0.052 0.000 2.072 182 L HA -0.230 4.117 4.340 0.011 0.000 0.205 182 L C 2.447 179.357 176.870 0.068 0.000 1.079 182 L CA 1.120 55.939 54.840 -0.035 0.000 0.752 182 L CB -1.025 41.071 42.059 0.061 0.000 0.906 182 L HN 0.403 nan 8.230 nan 0.000 0.436 183 C N -0.202 119.165 119.300 0.112 0.000 2.425 183 C HA -0.167 4.299 4.460 0.011 0.000 0.277 183 C C 2.747 177.819 174.990 0.136 0.000 1.280 183 C CA 0.509 59.638 59.018 0.184 0.000 1.744 183 C CB -0.723 27.128 27.740 0.186 0.000 1.989 183 C HN 0.472 nan 8.230 nan 0.000 0.491 184 L N 0.807 122.065 121.223 0.059 0.000 2.027 184 L HA -0.056 4.290 4.340 0.011 0.000 0.206 184 L C 2.470 179.334 176.870 -0.010 0.000 1.074 184 L CA 1.921 56.778 54.840 0.029 0.000 0.745 184 L CB -0.781 41.280 42.059 0.002 0.000 0.898 184 L HN 0.180 nan 8.230 nan 0.000 0.433 185 V N -1.153 118.701 119.914 -0.099 0.000 2.343 185 V HA -0.311 3.816 4.120 0.011 0.000 0.247 185 V C 2.219 178.190 176.094 -0.205 0.000 1.051 185 V CA 2.290 64.457 62.300 -0.222 0.000 1.036 185 V CB -0.912 30.666 31.823 -0.409 0.000 0.654 185 V HN 0.601 nan 8.190 nan 0.000 0.451 186 W N -0.297 121.009 121.300 0.010 0.000 2.402 186 W HA -0.039 4.627 4.660 0.011 0.000 0.286 186 W C 2.522 179.050 176.519 0.014 0.000 1.221 186 W CA 0.766 58.119 57.345 0.012 0.000 1.257 186 W CB -0.258 29.211 29.460 0.015 0.000 1.120 186 W HN 0.194 nan 8.180 nan 0.000 0.551 187 A N 0.177 123.127 122.820 0.216 0.000 1.898 187 A HA -0.218 4.108 4.320 0.011 0.000 0.216 187 A C 2.022 179.663 177.584 0.095 0.000 1.181 187 A CA 2.018 54.138 52.037 0.138 0.000 0.620 187 A CB -1.251 17.809 19.000 0.099 0.000 0.819 187 A HN 0.232 nan 8.150 nan 0.000 0.442 188 S N -0.729 115.005 115.700 0.057 0.000 2.474 188 S HA -0.048 4.429 4.470 0.011 0.000 0.235 188 S C 1.384 176.011 174.600 0.044 0.000 0.997 188 S CA 1.085 59.301 58.200 0.028 0.000 0.949 188 S CB -0.123 63.069 63.200 -0.014 0.000 0.766 188 S HN 0.386 nan 8.310 nan 0.000 0.517 189 K N 0.849 121.304 120.400 0.092 0.000 2.404 189 K HA 0.263 4.590 4.320 0.011 0.000 0.194 189 K C 1.316 178.002 176.600 0.143 0.000 1.023 189 K CA 0.570 56.938 56.287 0.134 0.000 1.094 189 K CB -0.302 32.354 32.500 0.260 0.000 0.841 189 K HN 0.595 nan 8.250 nan 0.000 0.523 190 G N 2.044 110.915 108.800 0.118 0.000 2.136 190 G HA2 -0.222 3.745 3.960 0.011 0.000 0.242 190 G HA3 -0.222 3.745 3.960 0.011 0.000 0.242 190 G C -0.163 174.793 174.900 0.092 0.000 0.989 190 G CA -0.036 45.118 45.100 0.090 0.000 0.682 190 G HN 0.090 nan 8.290 nan 0.000 0.522 191 K N 1.545 122.024 120.400 0.133 0.000 2.174 191 K HA 0.535 4.862 4.320 0.011 0.000 0.275 191 K C 1.161 177.800 176.600 0.066 0.000 1.015 191 K CA 0.294 56.634 56.287 0.088 0.000 0.933 191 K CB 1.032 33.591 32.500 0.099 0.000 1.025 191 K HN 0.501 nan 8.250 nan 0.000 0.463 192 T N -1.877 112.692 114.554 0.025 0.000 2.816 192 T HA 0.299 4.656 4.350 0.011 0.000 0.282 192 T C 1.491 176.204 174.700 0.021 0.000 0.993 192 T CA -0.209 61.905 62.100 0.024 0.000 0.994 192 T CB 1.006 69.879 68.868 0.008 0.000 1.025 192 T HN 0.441 nan 8.240 nan 0.000 0.529 193 A N 1.039 123.876 122.820 0.028 0.000 1.940 193 A HA -0.074 4.252 4.320 0.011 0.000 0.219 193 A C 2.623 180.212 177.584 0.009 0.000 1.176 193 A CA 2.167 54.224 52.037 0.033 0.000 0.631 193 A CB -1.488 17.533 19.000 0.036 0.000 0.814 193 A HN 1.107 nan 8.150 nan 0.000 0.446 194 S N -0.670 115.026 115.700 -0.006 0.000 2.387 194 S HA -0.079 4.398 4.470 0.011 0.000 0.226 194 S C 1.718 176.287 174.600 -0.052 0.000 1.026 194 S CA 1.290 59.476 58.200 -0.022 0.000 0.972 194 S CB -0.781 62.407 63.200 -0.020 0.000 0.814 194 S HN 0.233 nan 8.310 nan 0.000 0.477 195 V N 2.196 122.069 119.914 -0.068 0.000 2.427 195 V HA -0.121 4.005 4.120 0.011 0.000 0.248 195 V C 2.831 178.802 176.094 -0.206 0.000 1.051 195 V CA 2.128 64.352 62.300 -0.127 0.000 1.048 195 V CB -1.391 30.358 31.823 -0.123 0.000 0.666 195 V HN 0.589 nan 8.190 nan 0.000 0.456 196 T N 0.452 114.912 114.554 -0.156 0.000 2.708 196 T HA -0.152 4.204 4.350 0.011 0.000 0.266 196 T C 2.101 176.723 174.700 -0.129 0.000 1.037 196 T CA 1.639 63.627 62.100 -0.186 0.000 1.146 196 T CB -0.402 68.475 68.868 0.014 0.000 0.865 196 T HN 0.566 nan 8.240 nan 0.000 0.435 197 A N 2.579 125.367 122.820 -0.053 0.000 1.851 197 A HA -0.217 4.109 4.320 0.011 0.000 0.216 197 A C 2.266 179.815 177.584 -0.058 0.000 1.195 197 A CA 1.912 53.935 52.037 -0.023 0.000 0.622 197 A CB -1.041 17.955 19.000 -0.005 0.000 0.831 197 A HN 0.493 nan 8.150 nan 0.000 0.444 198 N N 0.154 118.805 118.700 -0.083 0.000 2.132 198 N HA -0.172 4.575 4.740 0.011 0.000 0.191 198 N C 1.664 177.101 175.510 -0.122 0.000 1.015 198 N CA 1.960 54.956 53.050 -0.091 0.000 0.864 198 N CB -0.352 38.075 38.487 -0.100 0.000 1.006 198 N HN 0.542 nan 8.380 nan 0.000 0.430 199 L N -0.142 120.958 121.223 -0.205 0.000 2.049 199 L HA -0.075 4.271 4.340 0.011 0.000 0.203 199 L C 2.476 179.278 176.870 -0.114 0.000 1.074 199 L CA 1.657 56.346 54.840 -0.251 0.000 0.749 199 L CB -0.632 41.065 42.059 -0.605 0.000 0.907 199 L HN 0.307 nan 8.230 nan 0.000 0.439 200 T N -4.239 110.274 114.554 -0.069 0.000 3.067 200 T HA 0.191 4.547 4.350 0.011 0.000 0.257 200 T C 1.502 176.220 174.700 0.029 0.000 1.105 200 T CA 0.636 62.759 62.100 0.039 0.000 1.104 200 T CB 0.616 69.551 68.868 0.111 0.000 0.925 200 T HN 0.482 nan 8.240 nan 0.000 0.498 201 G N 1.453 110.259 108.800 0.009 0.000 2.217 201 G HA2 -0.198 3.768 3.960 0.011 0.000 0.246 201 G HA3 -0.198 3.768 3.960 0.011 0.000 0.246 201 G C 0.093 175.015 174.900 0.037 0.000 0.990 201 G CA -0.035 45.075 45.100 0.017 0.000 0.627 201 G HN 0.651 nan 8.290 nan 0.000 0.522 202 I N 1.480 122.086 120.570 0.061 0.000 2.588 202 I HA 0.131 4.307 4.170 0.011 0.000 0.283 202 I C 0.942 177.114 176.117 0.090 0.000 1.119 202 I CA -0.515 60.851 61.300 0.111 0.000 1.419 202 I CB 0.591 38.695 38.000 0.173 0.000 1.394 202 I HN 0.233 nan 8.210 nan 0.000 0.562 203 N N 4.003 122.755 118.700 0.086 0.000 2.454 203 N HA 0.083 4.829 4.740 0.011 0.000 0.254 203 N C 0.828 176.363 175.510 0.041 0.000 1.228 203 N CA 0.627 53.702 53.050 0.042 0.000 0.900 203 N CB 1.270 39.766 38.487 0.015 0.000 1.089 203 N HN 0.697 nan 8.380 nan 0.000 0.449 204 A N 4.363 127.196 122.820 0.021 0.000 1.859 204 A HA -0.256 4.071 4.320 0.011 0.000 0.217 204 A C 1.926 179.519 177.584 0.016 0.000 1.198 204 A CA 2.201 54.250 52.037 0.019 0.000 0.629 204 A CB -0.725 18.278 19.000 0.005 0.000 0.830 204 A HN 0.919 nan 8.150 nan 0.000 0.446 205 R N -1.113 119.385 120.500 -0.003 0.000 2.237 205 R HA -0.031 4.315 4.340 0.011 0.000 0.219 205 R C 1.345 177.624 176.300 -0.035 0.000 1.080 205 R CA 1.762 57.854 56.100 -0.013 0.000 0.995 205 R CB -1.023 29.264 30.300 -0.023 0.000 0.875 205 R HN 0.353 nan 8.270 nan 0.000 0.462 206 T N 0.389 114.907 114.554 -0.061 0.000 3.067 206 T HA 0.081 4.437 4.350 0.011 0.000 0.261 206 T C 1.836 176.461 174.700 -0.126 0.000 1.110 206 T CA 0.570 62.559 62.100 -0.186 0.000 1.113 206 T CB 0.171 68.896 68.868 -0.238 0.000 0.917 206 T HN 0.027 nan 8.240 nan 0.000 0.499 207 V N 1.798 121.747 119.914 0.058 0.000 2.261 207 V HA -0.243 3.884 4.120 0.011 0.000 0.246 207 V C 2.649 178.825 176.094 0.137 0.000 1.047 207 V CA 1.838 64.242 62.300 0.175 0.000 1.015 207 V CB -0.656 31.249 31.823 0.137 0.000 0.642 207 V HN 0.460 nan 8.190 nan 0.000 0.446 208 Q N -0.922 118.923 119.800 0.075 0.000 2.226 208 Q HA -0.260 4.086 4.340 0.011 0.000 0.204 208 Q C 2.337 178.363 176.000 0.044 0.000 0.975 208 Q CA 1.579 57.417 55.803 0.058 0.000 0.866 208 Q CB -0.232 28.528 28.738 0.036 0.000 0.915 208 Q HN 0.826 nan 8.270 nan 0.000 0.440 209 H N -0.544 118.466 119.070 -0.101 0.000 2.357 209 H HA -0.156 4.406 4.556 0.011 0.000 0.301 209 H C 1.182 176.442 175.328 -0.114 0.000 1.082 209 H CA 1.763 57.713 56.048 -0.164 0.000 1.342 209 H CB -0.288 29.288 29.762 -0.310 0.000 1.389 209 H HN 0.450 nan 8.280 nan 0.000 0.511 210 Y N 0.486 120.891 120.300 0.174 0.000 2.293 210 Y HA -0.121 4.435 4.550 0.011 0.000 0.291 210 Y C 2.996 178.906 175.900 0.018 0.000 1.137 210 Y CA 0.376 58.537 58.100 0.103 0.000 1.202 210 Y CB 0.057 38.594 38.460 0.128 0.000 0.990 210 Y HN 0.092 nan 8.280 nan 0.000 0.537 211 L N -0.260 121.061 121.223 0.164 0.000 2.056 211 L HA -0.236 4.110 4.340 0.011 0.000 0.207 211 L C 1.786 178.674 176.870 0.030 0.000 1.078 211 L CA 1.141 56.035 54.840 0.090 0.000 0.749 211 L CB -0.449 41.657 42.059 0.078 0.000 0.901 211 L HN 0.235 nan 8.230 nan 0.000 0.433 212 D N -0.060 120.329 120.400 -0.018 0.000 2.144 212 D HA -0.156 4.491 4.640 0.011 0.000 0.199 212 D C 2.180 178.440 176.300 -0.067 0.000 0.984 212 D CA 0.939 54.905 54.000 -0.058 0.000 0.834 212 D CB -0.111 40.625 40.800 -0.107 0.000 0.955 212 D HN 0.173 nan 8.370 nan 0.000 0.465 213 K N 0.929 121.277 120.400 -0.087 0.000 2.057 213 K HA -0.011 4.316 4.320 0.011 0.000 0.207 213 K C 2.119 178.721 176.600 0.003 0.000 1.049 213 K CA 0.915 57.172 56.287 -0.049 0.000 0.931 213 K CB -0.472 32.029 32.500 0.001 0.000 0.714 213 K HN 0.086 nan 8.250 nan 0.000 0.440 214 A N 1.898 124.735 122.820 0.028 0.000 1.902 214 A HA -0.177 4.150 4.320 0.011 0.000 0.217 214 A C 2.240 179.830 177.584 0.009 0.000 1.181 214 A CA 1.304 53.356 52.037 0.024 0.000 0.623 214 A CB -0.392 18.628 19.000 0.035 0.000 0.818 214 A HN 0.239 nan 8.150 nan 0.000 0.443 215 R N -0.578 119.924 120.500 0.004 0.000 2.091 215 R HA -0.127 4.219 4.340 0.011 0.000 0.238 215 R C 2.490 178.787 176.300 -0.005 0.000 1.136 215 R CA 1.261 57.361 56.100 -0.001 0.000 0.959 215 R CB -0.551 29.747 30.300 -0.004 0.000 0.856 215 R HN 0.531 nan 8.270 nan 0.000 0.437 216 A N 1.681 124.494 122.820 -0.011 0.000 1.902 216 A HA -0.192 4.135 4.320 0.011 0.000 0.217 216 A C 1.978 179.559 177.584 -0.005 0.000 1.181 216 A CA 1.438 53.469 52.037 -0.011 0.000 0.623 216 A CB -0.278 18.711 19.000 -0.018 0.000 0.818 216 A HN 0.221 nan 8.150 nan 0.000 0.443 217 K N -0.575 119.824 120.400 -0.001 0.000 2.148 217 K HA 0.043 4.370 4.320 0.011 0.000 0.204 217 K C 1.379 177.979 176.600 -0.000 0.000 1.050 217 K CA 1.127 57.415 56.287 0.001 0.000 0.942 217 K CB -0.212 32.290 32.500 0.004 0.000 0.724 217 K HN 0.467 nan 8.250 nan 0.000 0.446 218 L N 0.147 121.370 121.223 -0.000 0.000 2.607 218 L HA 0.062 4.409 4.340 0.011 0.000 0.228 218 L C 0.073 176.942 176.870 -0.001 0.000 1.123 218 L CA -0.062 54.778 54.840 -0.001 0.000 0.890 218 L CB -0.026 42.032 42.059 -0.001 0.000 1.103 218 L HN 0.279 nan 8.230 nan 0.000 0.468 219 D N 1.612 122.011 120.400 -0.001 0.000 2.718 219 D HA -0.145 4.501 4.640 0.011 0.000 0.242 219 D C -0.154 176.146 176.300 -0.001 0.000 1.123 219 D CA 0.713 54.712 54.000 -0.001 0.000 0.690 219 D CB -0.272 40.528 40.800 -0.001 0.000 1.059 219 D HN 0.341 nan 8.370 nan 0.000 0.429 220 A N 1.024 123.843 122.820 -0.001 0.000 2.350 220 A HA 0.555 4.882 4.320 0.011 0.000 0.324 220 A C 0.995 178.579 177.584 -0.000 0.000 1.118 220 A CA -0.541 51.496 52.037 0.000 0.000 0.783 220 A CB 1.255 20.256 19.000 0.002 0.000 1.236 220 A HN 0.098 nan 8.150 nan 0.000 0.457 221 E N 0.544 120.744 120.200 0.001 0.000 2.385 221 E HA 0.048 4.404 4.350 0.011 0.000 0.194 221 E C 0.557 177.158 176.600 0.002 0.000 1.013 221 E CA 1.182 57.583 56.400 0.000 0.000 0.866 221 E CB 0.132 29.832 29.700 0.001 0.000 0.832 221 E HN 0.722 nan 8.360 nan 0.000 0.500 222 S N -1.707 113.996 115.700 0.004 0.000 2.638 222 S HA 0.335 4.811 4.470 0.011 0.000 0.274 222 S C 0.947 175.553 174.600 0.010 0.000 1.157 222 S CA -0.626 57.578 58.200 0.007 0.000 0.826 222 S CB 1.576 64.781 63.200 0.007 0.000 1.139 222 S HN -0.195 nan 8.310 nan 0.000 0.474 223 V N 1.112 121.035 119.914 0.014 0.000 2.343 223 V HA -0.015 4.112 4.120 0.011 0.000 0.247 223 V C -0.976 175.128 176.094 0.016 0.000 1.051 223 V CA 1.782 64.093 62.300 0.019 0.000 1.036 223 V CB -1.891 29.947 31.823 0.026 0.000 0.654 223 V HN 0.702 nan 8.190 nan 0.000 0.451 224 P HA -0.181 nan 4.420 nan 0.000 0.218 224 P C 1.774 179.079 177.300 0.009 0.000 1.149 224 P CA 1.366 64.473 63.100 0.013 0.000 0.817 224 P CB 0.012 31.719 31.700 0.012 0.000 0.785 225 Q N -0.871 118.934 119.800 0.008 0.000 2.187 225 Q HA -0.116 4.230 4.340 0.011 0.000 0.199 225 Q C 1.918 177.920 176.000 0.004 0.000 0.957 225 Q CA 0.667 56.473 55.803 0.005 0.000 0.857 225 Q CB -0.511 28.230 28.738 0.004 0.000 0.929 225 Q HN 0.079 nan 8.270 nan 0.000 0.453 226 L N 0.100 121.327 121.223 0.006 0.000 2.017 226 L HA -0.162 4.184 4.340 0.011 0.000 0.208 226 L C 2.107 178.979 176.870 0.002 0.000 1.073 226 L CA 1.585 56.428 54.840 0.005 0.000 0.745 226 L CB -0.749 41.316 42.059 0.010 0.000 0.894 226 L HN 0.071 nan 8.230 nan 0.000 0.432 227 V N 0.205 120.121 119.914 0.004 0.000 2.332 227 V HA -0.317 3.810 4.120 0.011 0.000 0.248 227 V C 2.817 178.908 176.094 -0.004 0.000 1.055 227 V CA 1.715 64.015 62.300 -0.001 0.000 1.038 227 V CB -1.586 30.239 31.823 0.004 0.000 0.651 227 V HN 0.621 nan 8.190 nan 0.000 0.450 228 A N 0.084 122.904 122.820 -0.001 0.000 1.902 228 A HA -0.147 4.180 4.320 0.011 0.000 0.217 228 A C 2.162 179.744 177.584 -0.004 0.000 1.181 228 A CA 1.757 53.793 52.037 -0.002 0.000 0.623 228 A CB -0.459 18.542 19.000 0.001 0.000 0.818 228 A HN 0.401 nan 8.150 nan 0.000 0.443 229 I N 0.019 120.587 120.570 -0.003 0.000 2.179 229 I HA -0.223 3.953 4.170 0.011 0.000 0.242 229 I C 2.981 179.093 176.117 -0.008 0.000 1.088 229 I CA 1.451 62.749 61.300 -0.004 0.000 1.357 229 I CB -1.694 36.304 38.000 -0.003 0.000 1.051 229 I HN 0.360 nan 8.210 nan 0.000 0.409 230 A N 0.807 123.621 122.820 -0.010 0.000 1.908 230 A HA -0.212 4.115 4.320 0.011 0.000 0.218 230 A C 2.307 179.879 177.584 -0.018 0.000 1.181 230 A CA 1.531 53.559 52.037 -0.016 0.000 0.627 230 A CB -0.421 18.568 19.000 -0.019 0.000 0.818 230 A HN 0.255 nan 8.150 nan 0.000 0.445 231 K N 0.032 120.422 120.400 -0.017 0.000 2.057 231 K HA -0.132 4.194 4.320 0.011 0.000 0.207 231 K C 1.435 178.026 176.600 -0.014 0.000 1.049 231 K CA 1.491 57.768 56.287 -0.017 0.000 0.931 231 K CB -0.535 31.956 32.500 -0.014 0.000 0.714 231 K HN 0.497 nan 8.250 nan 0.000 0.440 232 D N 0.394 120.787 120.400 -0.011 0.000 2.178 232 D HA -0.098 4.548 4.640 0.011 0.000 0.202 232 D C 1.630 177.923 176.300 -0.010 0.000 0.974 232 D CA 0.829 54.823 54.000 -0.009 0.000 0.841 232 D CB 0.024 40.820 40.800 -0.006 0.000 0.953 232 D HN 0.187 nan 8.370 nan 0.000 0.478 233 R N -0.084 120.409 120.500 -0.011 0.000 2.310 233 R HA 0.195 4.541 4.340 0.011 0.000 0.202 233 R C 0.848 177.139 176.300 -0.015 0.000 0.933 233 R CA 0.330 56.423 56.100 -0.012 0.000 1.054 233 R CB 0.404 30.697 30.300 -0.011 0.000 0.985 233 R HN 0.019 nan 8.270 nan 0.000 0.489 234 G N 1.796 110.586 108.800 -0.017 0.000 2.359 234 G HA2 -0.233 3.734 3.960 0.011 0.000 0.298 234 G HA3 -0.233 3.734 3.960 0.011 0.000 0.298 234 G C 0.331 175.215 174.900 -0.026 0.000 1.030 234 G CA 0.030 45.118 45.100 -0.021 0.000 1.149 234 G HN 0.327 nan 8.290 nan 0.000 0.512 235 L N -1.690 119.515 121.223 -0.029 0.000 2.749 235 L HA 0.484 4.831 4.340 0.011 0.000 0.242 235 L C 1.150 177.990 176.870 -0.049 0.000 1.103 235 L CA 0.152 54.971 54.840 -0.035 0.000 0.906 235 L CB 0.536 42.576 42.059 -0.030 0.000 1.228 235 L HN 0.348 nan 8.230 nan 0.000 0.517 236 V N 0.000 119.884 119.914 -0.050 0.000 2.409 236 V HA 0.000 4.126 4.120 0.011 0.000 0.244 236 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 236 V CB 0.000 31.782 31.823 -0.068 0.000 1.184 236 V HN 0.000 nan 8.190 nan 0.000 0.556