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 2d2z_1_B DATA FIRST_RESID 6 DATA SEQUENCE PLNGLKEEDK EPLIELFVKA GSDGESIGNC PFSQRLFMIL WLKGVVFSVT DATA SEQUENCE TVDLKRKPAD LQNLAPGTHP PFITFNSEVK TDVNKIEEFL EEVLCPPKYL DATA SEQUENCE KLSPKHPESN TAGMDIFAKF SAYIKNSRPE ANEALERGLL KTLQKLDEYL DATA SEQUENCE NSPLPDEXXX XXXXXIKFST RKFLDGNEMT LADCNLLPKL HIVKVVAKKY DATA SEQUENCE RNFDIPKEMT GIWRYLTNAY SRDEFTNTCP SDKEVEIAYS DVAKRLTK 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.296 177.300 -0.006 0.000 1.155 6 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 6 P CB 0.000 31.697 31.700 -0.005 0.000 0.726 7 L N 3.086 124.305 121.223 -0.005 0.000 2.328 7 L HA 0.454 4.795 4.340 0.002 0.000 0.280 7 L C -0.283 176.584 176.870 -0.006 0.000 1.111 7 L CA -1.040 53.797 54.840 -0.005 0.000 0.909 7 L CB -0.613 41.444 42.059 -0.004 0.000 1.277 7 L HN 0.383 nan 8.230 nan 0.000 0.433 8 N N 2.863 121.559 118.700 -0.007 0.000 2.453 8 N HA 0.510 5.251 4.740 0.002 0.000 0.253 8 N C 1.226 176.732 175.510 -0.006 0.000 1.252 8 N CA 0.497 53.542 53.050 -0.008 0.000 0.917 8 N CB 0.565 39.046 38.487 -0.010 0.000 1.117 8 N HN 0.679 nan 8.380 nan 0.000 0.442 9 G N -0.200 108.596 108.800 -0.006 0.000 2.234 9 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 9 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 9 G C 0.666 175.565 174.900 -0.003 0.000 0.987 9 G CA 0.297 45.395 45.100 -0.004 0.000 0.625 9 G HN 0.517 nan 8.290 nan 0.000 0.532 10 L N 0.318 121.539 121.223 -0.003 0.000 2.141 10 L HA 0.167 4.508 4.340 0.002 0.000 0.209 10 L C 2.054 178.922 176.870 -0.003 0.000 1.094 10 L CA 2.909 57.748 54.840 -0.003 0.000 0.763 10 L CB -0.545 41.512 42.059 -0.003 0.000 0.908 10 L HN 0.557 nan 8.230 nan 0.000 0.437 11 K N -0.548 119.850 120.400 -0.003 0.000 2.412 11 K HA 0.115 4.436 4.320 0.002 0.000 0.202 11 K C 0.366 176.964 176.600 -0.004 0.000 1.102 11 K CA -0.351 55.934 56.287 -0.003 0.000 1.027 11 K CB 0.788 33.286 32.500 -0.004 0.000 0.931 11 K HN 0.318 nan 8.250 nan 0.000 0.557 12 E N 1.460 121.658 120.200 -0.004 0.000 2.369 12 E HA 0.076 4.427 4.350 0.002 0.000 0.255 12 E C 0.199 176.798 176.600 -0.002 0.000 1.172 12 E CA 0.099 56.497 56.400 -0.003 0.000 0.932 12 E CB 0.908 30.606 29.700 -0.004 0.000 1.040 12 E HN -0.072 nan 8.360 nan 0.000 0.454 13 E N 0.462 120.662 120.200 -0.001 0.000 2.520 13 E HA 0.115 4.466 4.350 0.002 0.000 0.201 13 E C 0.005 176.606 176.600 0.003 0.000 0.894 13 E CA 0.281 56.681 56.400 -0.000 0.000 1.161 13 E CB -0.003 29.696 29.700 -0.002 0.000 1.137 13 E HN 0.466 nan 8.360 nan 0.000 0.510 14 D N 0.723 121.125 120.400 0.003 0.000 2.403 14 D HA 0.113 4.754 4.640 0.002 0.000 0.278 14 D C 1.149 177.458 176.300 0.016 0.000 1.230 14 D CA -0.148 53.857 54.000 0.008 0.000 1.062 14 D CB 0.841 41.644 40.800 0.005 0.000 1.119 14 D HN -0.246 nan 8.370 nan 0.000 0.557 15 K N 0.167 120.583 120.400 0.026 0.000 1.984 15 K HA 0.058 4.379 4.320 0.002 0.000 0.219 15 K C -0.466 176.152 176.600 0.031 0.000 1.033 15 K CA 0.764 57.072 56.287 0.036 0.000 0.983 15 K CB -0.067 32.469 32.500 0.060 0.000 0.762 15 K HN 0.236 nan 8.250 nan 0.000 0.445 16 E N 0.682 120.914 120.200 0.053 0.000 5.278 16 E HA -0.099 4.252 4.350 0.002 0.000 0.173 16 E C -2.433 174.162 176.600 -0.009 0.000 1.365 16 E CA 0.040 56.471 56.400 0.052 0.000 1.205 16 E CB -1.766 27.953 29.700 0.032 0.000 1.015 16 E HN 0.357 nan 8.360 nan 0.000 0.350 17 P HA 0.107 nan 4.420 nan 0.000 0.267 17 P C 0.050 177.179 177.300 -0.285 0.000 1.200 17 P CA -0.528 62.409 63.100 -0.272 0.000 0.772 17 P CB 0.660 32.074 31.700 -0.477 0.000 0.855 18 L N 3.716 124.734 121.223 -0.343 0.000 2.255 18 L HA 0.388 4.729 4.340 0.002 0.000 0.289 18 L C -0.772 175.941 176.870 -0.261 0.000 1.046 18 L CA -0.317 54.393 54.840 -0.217 0.000 0.816 18 L CB -0.147 41.831 42.059 -0.136 0.000 1.197 18 L HN 0.159 nan 8.230 nan 0.000 0.427 19 I N 4.489 124.969 120.570 -0.150 0.000 2.465 19 I HA 0.448 4.619 4.170 0.002 0.000 0.291 19 I C -0.277 175.827 176.117 -0.022 0.000 1.014 19 I CA -0.240 61.020 61.300 -0.066 0.000 1.093 19 I CB 1.957 39.956 38.000 -0.001 0.000 1.267 19 I HN 0.544 nan 8.210 nan 0.000 0.431 20 E N 5.109 125.288 120.200 -0.035 0.000 2.199 20 E HA 0.540 4.890 4.350 0.002 0.000 0.265 20 E C -1.458 174.977 176.600 -0.276 0.000 0.882 20 E CA -0.974 55.306 56.400 -0.199 0.000 0.759 20 E CB 2.704 32.278 29.700 -0.209 0.000 1.148 20 E HN 0.327 nan 8.360 nan 0.000 0.412 21 L N 3.618 124.590 121.223 -0.419 0.000 2.307 21 L HA 0.525 4.866 4.340 0.002 0.000 0.284 21 L C -1.714 174.746 176.870 -0.683 0.000 1.023 21 L CA -0.261 54.346 54.840 -0.388 0.000 0.810 21 L CB 0.497 42.378 42.059 -0.297 0.000 1.231 21 L HN 0.375 nan 8.230 nan 0.000 0.423 22 F N 5.442 125.116 119.950 -0.461 0.000 2.402 22 F HA 0.610 5.137 4.527 0.001 0.000 0.355 22 F C 0.224 175.812 175.800 -0.353 0.000 1.123 22 F CA -0.642 57.038 58.000 -0.533 0.000 1.021 22 F CB 1.792 40.097 39.000 -1.159 0.000 1.160 22 F HN 0.466 nan 8.300 nan 0.000 0.451 23 V N 0.316 120.193 119.914 -0.061 0.000 2.994 23 V HA 0.558 4.679 4.120 0.002 0.000 0.318 23 V C -0.289 175.859 176.094 0.091 0.000 1.085 23 V CA -1.416 60.901 62.300 0.028 0.000 0.998 23 V CB 1.724 33.574 31.823 0.045 0.000 1.063 23 V HN 0.690 nan 8.190 nan 0.000 0.447 24 K N 1.875 122.355 120.400 0.133 0.000 2.416 24 K HA 0.547 4.868 4.320 0.002 0.000 0.283 24 K C 0.222 176.898 176.600 0.125 0.000 1.037 24 K CA 0.244 56.620 56.287 0.148 0.000 0.995 24 K CB 0.570 33.177 32.500 0.178 0.000 0.938 24 K HN 1.149 nan 8.250 nan 0.000 0.475 25 A N 3.639 126.527 122.820 0.114 0.000 2.351 25 A HA 0.437 4.758 4.320 0.002 0.000 0.257 25 A C 0.545 178.187 177.584 0.096 0.000 1.087 25 A CA -0.036 52.059 52.037 0.097 0.000 0.798 25 A CB 0.713 19.766 19.000 0.088 0.000 1.033 25 A HN 0.918 nan 8.150 nan 0.000 0.488 26 G N -0.334 108.519 108.800 0.087 0.000 2.516 26 G HA2 0.354 4.315 3.960 0.002 0.000 0.276 26 G HA3 0.354 4.315 3.960 0.002 0.000 0.276 26 G C 1.290 176.235 174.900 0.075 0.000 1.390 26 G CA 0.433 45.584 45.100 0.086 0.000 1.050 26 G HN 1.424 nan 8.290 nan 0.000 0.519 27 S N -0.480 115.263 115.700 0.072 0.000 2.419 27 S HA -0.169 4.302 4.470 0.002 0.000 0.235 27 S C 1.508 176.140 174.600 0.053 0.000 1.019 27 S CA 1.946 60.183 58.200 0.062 0.000 0.982 27 S CB -0.304 62.934 63.200 0.063 0.000 0.789 27 S HN 0.715 nan 8.310 nan 0.000 0.490 28 D N 0.156 120.587 120.400 0.052 0.000 2.349 28 D HA 0.166 4.807 4.640 0.002 0.000 0.215 28 D C 1.537 177.864 176.300 0.045 0.000 1.016 28 D CA 0.722 54.748 54.000 0.045 0.000 0.870 28 D CB -0.463 40.362 40.800 0.042 0.000 0.917 28 D HN 0.652 nan 8.370 nan 0.000 0.524 29 G N 1.129 109.960 108.800 0.052 0.000 2.179 29 G HA2 -0.322 3.639 3.960 0.002 0.000 0.260 29 G HA3 -0.322 3.639 3.960 0.002 0.000 0.260 29 G C 0.852 175.784 174.900 0.053 0.000 0.977 29 G CA 0.565 45.697 45.100 0.053 0.000 0.641 29 G HN 0.472 nan 8.290 nan 0.000 0.533 30 E N -0.505 119.725 120.200 0.050 0.000 2.444 30 E HA 0.199 4.550 4.350 0.002 0.000 0.203 30 E C 1.197 177.827 176.600 0.050 0.000 0.847 30 E CA 0.304 56.731 56.400 0.045 0.000 1.142 30 E CB 0.358 30.080 29.700 0.037 0.000 1.125 30 E HN 0.335 nan 8.360 nan 0.000 0.521 31 S N 1.360 117.092 115.700 0.054 0.000 2.596 31 S HA 0.123 4.594 4.470 0.002 0.000 0.260 31 S C 0.386 175.032 174.600 0.076 0.000 1.336 31 S CA -0.369 57.868 58.200 0.061 0.000 0.993 31 S CB 0.505 63.740 63.200 0.059 0.000 0.923 31 S HN 0.277 nan 8.310 nan 0.000 0.567 32 I N 1.700 122.323 120.570 0.088 0.000 2.452 32 I HA 0.424 4.595 4.170 0.002 0.000 0.287 32 I C 0.711 176.891 176.117 0.105 0.000 1.079 32 I CA -0.298 61.067 61.300 0.108 0.000 1.387 32 I CB -0.334 37.748 38.000 0.136 0.000 1.404 32 I HN 0.575 nan 8.210 nan 0.000 0.522 33 G N 5.980 114.849 108.800 0.114 0.000 2.543 33 G HA2 0.052 4.013 3.960 0.002 0.000 0.290 33 G HA3 0.052 4.013 3.960 0.002 0.000 0.290 33 G C -0.436 174.547 174.900 0.138 0.000 1.310 33 G CA -0.791 44.382 45.100 0.121 0.000 1.025 33 G HN 0.811 nan 8.290 nan 0.000 0.502 34 N N -1.284 117.510 118.700 0.156 0.000 2.430 34 N HA 0.263 5.004 4.740 0.002 0.000 0.265 34 N C -1.349 174.277 175.510 0.193 0.000 1.100 34 N CA -0.022 53.140 53.050 0.186 0.000 0.961 34 N CB 0.905 39.534 38.487 0.238 0.000 1.075 34 N HN 0.441 nan 8.380 nan 0.000 0.478 35 C N 7.349 126.752 119.300 0.170 0.000 3.135 35 C HA 0.224 4.685 4.460 0.002 0.000 0.395 35 C C -2.023 172.989 174.990 0.037 0.000 1.068 35 C CA -0.890 58.231 59.018 0.170 0.000 1.310 35 C CB 1.178 29.065 27.740 0.245 0.000 1.683 35 C HN 0.650 nan 8.230 nan 0.000 0.512 36 P HA 0.042 nan 4.420 nan 0.000 0.229 36 P C 1.189 178.276 177.300 -0.356 0.000 1.160 36 P CA 1.099 63.982 63.100 -0.363 0.000 0.777 36 P CB 0.033 31.337 31.700 -0.661 0.000 0.814 37 F N 0.579 120.564 119.950 0.058 0.000 2.187 37 F HA -0.002 4.525 4.527 0.002 0.000 0.295 37 F C 2.688 178.533 175.800 0.075 0.000 1.091 37 F CA 1.030 59.068 58.000 0.063 0.000 1.308 37 F CB -1.488 37.564 39.000 0.087 0.000 1.030 37 F HN -0.136 nan 8.300 nan 0.000 0.487 38 S N -0.258 115.599 115.700 0.263 0.000 2.356 38 S HA -0.266 4.205 4.470 0.002 0.000 0.223 38 S C 2.033 176.747 174.600 0.191 0.000 1.032 38 S CA 1.400 59.717 58.200 0.195 0.000 1.005 38 S CB -0.520 62.790 63.200 0.183 0.000 0.867 38 S HN 0.426 nan 8.310 nan 0.000 0.449 39 Q N 1.087 120.979 119.800 0.153 0.000 2.181 39 Q HA -0.138 4.203 4.340 0.002 0.000 0.205 39 Q C 2.295 178.370 176.000 0.124 0.000 0.980 39 Q CA 1.147 57.033 55.803 0.138 0.000 0.862 39 Q CB -0.063 28.687 28.738 0.020 0.000 0.905 39 Q HN 0.419 nan 8.270 nan 0.000 0.429 40 R N 0.058 120.610 120.500 0.088 0.000 2.073 40 R HA -0.138 4.203 4.340 0.002 0.000 0.234 40 R C 2.175 178.533 176.300 0.097 0.000 1.134 40 R CA 1.465 57.608 56.100 0.072 0.000 0.952 40 R CB -0.272 30.065 30.300 0.062 0.000 0.850 40 R HN 0.349 nan 8.270 nan 0.000 0.433 41 L N -0.267 121.025 121.223 0.115 0.000 2.093 41 L HA -0.139 4.202 4.340 0.002 0.000 0.208 41 L C 2.446 179.372 176.870 0.094 0.000 1.085 41 L CA 1.166 56.050 54.840 0.073 0.000 0.755 41 L CB -0.519 41.570 42.059 0.051 0.000 0.904 41 L HN 0.257 nan 8.230 nan 0.000 0.435 42 F N 0.508 120.459 119.950 0.002 0.000 2.102 42 F HA -0.275 4.253 4.527 0.002 0.000 0.298 42 F C 2.634 178.505 175.800 0.119 0.000 1.105 42 F CA 1.153 59.192 58.000 0.065 0.000 1.239 42 F CB 0.096 39.186 39.000 0.149 0.000 0.991 42 F HN -0.017 nan 8.300 nan 0.000 0.474 43 M N 0.069 119.839 119.600 0.283 0.000 2.117 43 M HA -0.229 4.252 4.480 0.002 0.000 0.262 43 M C 2.065 178.442 176.300 0.129 0.000 1.065 43 M CA 1.638 57.019 55.300 0.136 0.000 1.114 43 M CB -0.446 32.167 32.600 0.022 0.000 1.361 43 M HN 0.201 nan 8.290 nan 0.000 0.408 44 I N 0.244 120.859 120.570 0.075 0.000 2.142 44 I HA -0.314 3.857 4.170 0.002 0.000 0.240 44 I C 2.269 178.382 176.117 -0.008 0.000 1.078 44 I CA 1.336 62.649 61.300 0.022 0.000 1.343 44 I CB -0.423 37.575 38.000 -0.002 0.000 1.046 44 I HN 0.267 nan 8.210 nan 0.000 0.405 45 L N -0.519 120.629 121.223 -0.126 0.000 2.079 45 L HA -0.264 4.077 4.340 0.002 0.000 0.210 45 L C 2.516 179.339 176.870 -0.078 0.000 1.081 45 L CA 1.333 55.930 54.840 -0.405 0.000 0.752 45 L CB -0.618 40.677 42.059 -1.273 0.000 0.896 45 L HN 0.529 nan 8.230 nan 0.000 0.433 46 W N 0.783 122.103 121.300 0.035 0.000 2.379 46 W HA -0.156 4.506 4.660 0.002 0.000 0.307 46 W C 2.237 178.833 176.519 0.128 0.000 1.200 46 W CA 1.279 58.784 57.345 0.267 0.000 1.297 46 W CB -0.388 29.215 29.460 0.240 0.000 1.140 46 W HN 0.094 nan 8.180 nan 0.000 0.507 47 L N 0.738 122.171 121.223 0.350 0.000 2.201 47 L HA -0.206 4.135 4.340 0.002 0.000 0.212 47 L C 2.534 179.498 176.870 0.157 0.000 1.105 47 L CA 0.940 55.899 54.840 0.198 0.000 0.775 47 L CB -0.711 41.387 42.059 0.064 0.000 0.913 47 L HN -0.257 nan 8.230 nan 0.000 0.440 48 K N 0.194 120.660 120.400 0.109 0.000 2.148 48 K HA -0.030 4.291 4.320 0.002 0.000 0.204 48 K C 1.539 178.233 176.600 0.156 0.000 1.050 48 K CA 1.068 57.389 56.287 0.057 0.000 0.942 48 K CB -0.343 32.085 32.500 -0.121 0.000 0.724 48 K HN 0.411 nan 8.250 nan 0.000 0.446 49 G N 1.100 110.011 108.800 0.186 0.000 2.157 49 G HA2 -0.252 3.709 3.960 0.002 0.000 0.239 49 G HA3 -0.252 3.709 3.960 0.002 0.000 0.239 49 G C 0.297 175.327 174.900 0.217 0.000 0.982 49 G CA 0.387 45.618 45.100 0.219 0.000 0.650 49 G HN 0.274 nan 8.290 nan 0.000 0.527 50 V N -1.358 118.641 119.914 0.141 0.000 2.953 50 V HA 0.791 4.912 4.120 0.002 0.000 0.304 50 V C 1.081 177.306 176.094 0.218 0.000 1.073 50 V CA -0.822 61.556 62.300 0.130 0.000 1.064 50 V CB 1.800 33.560 31.823 -0.105 0.000 1.047 50 V HN 0.552 nan 8.190 nan 0.000 0.478 51 V N 5.504 125.500 119.914 0.137 0.000 2.583 51 V HA 0.571 4.692 4.120 0.002 0.000 0.287 51 V C 0.018 176.192 176.094 0.132 0.000 1.051 51 V CA 0.350 62.679 62.300 0.048 0.000 1.010 51 V CB 0.227 32.039 31.823 -0.018 0.000 0.988 51 V HN 1.056 nan 8.190 nan 0.000 0.478 52 F N 2.060 121.925 119.950 -0.142 0.000 2.693 52 F HA 0.782 5.309 4.527 0.001 0.000 0.309 52 F C -0.454 175.219 175.800 -0.211 0.000 1.129 52 F CA -0.927 56.972 58.000 -0.169 0.000 0.948 52 F CB 1.425 40.330 39.000 -0.159 0.000 1.315 52 F HN 0.405 nan 8.300 nan 0.000 0.447 53 S N 1.177 116.793 115.700 -0.140 0.000 2.578 53 S HA 0.892 5.363 4.470 0.002 0.000 0.301 53 S C -0.846 173.586 174.600 -0.279 0.000 1.091 53 S CA -0.224 57.803 58.200 -0.288 0.000 1.032 53 S CB 1.642 64.698 63.200 -0.240 0.000 1.064 53 S HN 1.704 nan 8.310 nan 0.000 0.508 54 V N -0.777 118.920 119.914 -0.361 0.000 2.680 54 V HA 0.914 5.035 4.120 0.002 0.000 0.309 54 V C -0.636 175.245 176.094 -0.356 0.000 1.052 54 V CA -0.411 61.642 62.300 -0.412 0.000 0.908 54 V CB 1.282 32.789 31.823 -0.528 0.000 1.001 54 V HN 0.978 nan 8.190 nan 0.000 0.431 55 T N 2.783 117.094 114.554 -0.404 0.000 2.991 55 T HA 0.558 4.909 4.350 0.002 0.000 0.303 55 T C -0.083 174.548 174.700 -0.114 0.000 1.015 55 T CA -0.313 61.632 62.100 -0.259 0.000 1.007 55 T CB 1.587 70.249 68.868 -0.343 0.000 1.034 55 T HN 1.158 nan 8.240 nan 0.000 0.446 56 T N 0.588 115.131 114.554 -0.017 0.000 2.897 56 T HA 0.673 5.024 4.350 0.002 0.000 0.294 56 T C 0.001 174.760 174.700 0.098 0.000 1.004 56 T CA -0.659 61.468 62.100 0.045 0.000 1.106 56 T CB 0.660 69.559 68.868 0.053 0.000 0.949 56 T HN 0.363 nan 8.240 nan 0.000 0.520 57 V N 0.886 120.875 119.914 0.125 0.000 2.735 57 V HA 0.663 4.784 4.120 0.002 0.000 0.310 57 V C 0.918 177.088 176.094 0.125 0.000 1.061 57 V CA -0.322 62.068 62.300 0.150 0.000 0.913 57 V CB 1.410 33.355 31.823 0.203 0.000 1.005 57 V HN 1.072 nan 8.190 nan 0.000 0.428 58 D N 1.897 122.361 120.400 0.107 0.000 2.366 58 D HA 0.472 5.113 4.640 0.002 0.000 0.205 58 D C 1.671 178.023 176.300 0.086 0.000 1.022 58 D CA 1.757 55.810 54.000 0.089 0.000 0.868 58 D CB 0.814 nan 40.800 nan 0.000 0.953 58 D HN 1.663 nan 8.370 nan 0.000 0.514 59 L N -0.787 120.492 121.223 0.093 0.000 3.519 59 L HA -0.273 4.068 4.340 0.002 0.000 0.056 59 L C 2.692 179.592 176.870 0.050 0.000 4.396 59 L CA 3.976 58.864 54.840 0.079 0.000 0.548 59 L CB -2.431 nan 42.059 nan 0.000 3.530 59 L HN 1.297 nan 8.230 nan 0.000 0.816 60 K N 0.502 120.929 120.400 0.045 0.000 2.281 60 K HA 0.448 4.769 4.320 0.002 0.000 0.203 60 K C 2.037 178.655 176.600 0.030 0.000 1.046 60 K CA 3.121 59.426 56.287 0.030 0.000 0.938 60 K CB -1.031 31.486 32.500 0.028 0.000 0.737 60 K HN 2.683 nan 8.250 nan 0.000 0.458 61 R N 0.875 121.398 120.500 0.039 0.000 3.472 61 R HA 0.552 4.893 4.340 0.002 0.000 0.322 61 R C 0.653 176.978 176.300 0.042 0.000 1.330 61 R CA 0.236 56.358 56.100 0.037 0.000 1.387 61 R CB -1.413 28.912 30.300 0.041 0.000 1.446 61 R HN 0.846 nan 8.270 nan 0.000 0.628 62 K N 0.740 121.161 120.400 0.035 0.000 2.476 62 K HA 0.367 4.688 4.320 0.002 0.000 0.273 62 K C -1.028 175.594 176.600 0.038 0.000 1.056 62 K CA 0.177 56.485 56.287 0.035 0.000 1.150 62 K CB -1.324 nan 32.500 nan 0.000 0.838 62 K HN 0.846 nan 8.250 nan 0.000 0.486 63 P HA 0.526 nan 4.420 nan 0.000 0.268 63 P C 1.042 178.367 177.300 0.041 0.000 1.205 63 P CA 0.385 63.518 63.100 0.056 0.000 0.771 63 P CB 0.766 nan 31.700 nan 0.000 0.858 64 A N 1.391 124.233 122.820 0.037 0.000 2.248 64 A HA -0.046 4.275 4.320 0.002 0.000 0.210 64 A C 1.412 179.014 177.584 0.030 0.000 1.174 64 A CA 1.843 53.897 52.037 0.027 0.000 0.750 64 A CB -0.295 18.720 19.000 0.024 0.000 0.780 64 A HN 0.664 nan 8.150 nan 0.000 0.478 65 D N -0.538 119.889 120.400 0.043 0.000 2.355 65 D HA 0.101 4.742 4.640 0.002 0.000 0.206 65 D C 0.547 176.872 176.300 0.043 0.000 1.010 65 D CA 0.365 54.395 54.000 0.050 0.000 0.875 65 D CB 0.084 40.930 40.800 0.077 0.000 0.966 65 D HN 0.424 nan 8.370 nan 0.000 0.512 66 L N 1.782 123.024 121.223 0.032 0.000 2.865 66 L HA 0.215 4.556 4.340 0.002 0.000 0.233 66 L C 2.122 178.980 176.870 -0.019 0.000 1.320 66 L CA -0.364 54.473 54.840 -0.005 0.000 1.225 66 L CB -0.023 42.024 42.059 -0.020 0.000 1.542 66 L HN -0.088 nan 8.230 nan 0.000 0.432 67 Q N 1.634 121.427 119.800 -0.012 0.000 1.975 67 Q HA -0.238 4.103 4.340 0.002 0.000 0.205 67 Q C 1.442 177.422 176.000 -0.033 0.000 0.990 67 Q CA 2.385 58.178 55.803 -0.016 0.000 0.845 67 Q CB -0.897 nan 28.738 nan 0.000 0.913 67 Q HN 0.788 nan 8.270 nan 0.000 0.420 68 N N 0.677 119.353 118.700 -0.041 0.000 2.003 68 N HA 0.095 4.836 4.740 0.002 0.000 0.179 68 N C 0.244 175.704 175.510 -0.084 0.000 1.136 68 N CA 0.639 53.656 53.050 -0.055 0.000 0.960 68 N CB -0.387 38.067 38.487 -0.055 0.000 0.992 68 N HN 0.622 nan 8.380 nan 0.000 0.425 69 L N -1.808 119.344 121.223 -0.119 0.000 1.935 69 L HA -0.101 4.240 4.340 0.002 0.000 0.474 69 L C -0.055 176.730 176.870 -0.141 0.000 1.002 69 L CA 0.071 54.806 54.840 -0.175 0.000 1.232 69 L CB -2.202 39.736 42.059 -0.202 0.000 1.316 69 L HN 0.919 nan 8.230 nan 0.000 0.686 70 A N 7.147 129.875 122.820 -0.155 0.000 2.346 70 A HA 0.629 4.950 4.320 0.002 0.000 0.252 70 A C -0.485 177.035 177.584 -0.107 0.000 1.089 70 A CA -0.080 51.889 52.037 -0.114 0.000 0.797 70 A CB -0.041 18.893 19.000 -0.111 0.000 1.047 70 A HN 0.726 nan 8.150 nan 0.000 0.494 71 P HA -0.110 nan 4.420 nan 0.000 0.217 71 P C 1.213 178.484 177.300 -0.048 0.000 1.150 71 P CA 1.861 64.926 63.100 -0.057 0.000 0.832 71 P CB -0.083 31.590 31.700 -0.044 0.000 0.787 72 G N -0.623 108.149 108.800 -0.048 0.000 2.920 72 G HA2 -0.002 3.959 3.960 0.002 0.000 0.208 72 G HA3 -0.002 3.959 3.960 0.002 0.000 0.208 72 G C 0.288 175.202 174.900 0.023 0.000 1.159 72 G CA 0.115 45.209 45.100 -0.009 0.000 0.784 72 G HN 0.230 nan 8.290 nan 0.000 0.535 73 T N 2.268 116.767 114.554 -0.093 0.000 2.749 73 T HA 0.443 4.794 4.350 0.002 0.000 0.295 73 T C -0.421 174.185 174.700 -0.156 0.000 0.936 73 T CA -0.214 61.735 62.100 -0.250 0.000 1.060 73 T CB 0.612 69.171 68.868 -0.515 0.000 0.904 73 T HN 0.533 nan 8.240 nan 0.000 0.500 74 H N 1.885 120.879 119.070 -0.126 0.000 3.012 74 H HA 0.486 5.043 4.556 0.002 0.000 0.367 74 H C -3.346 172.176 175.328 0.324 0.000 1.211 74 H CA -2.636 53.455 56.048 0.072 0.000 1.139 74 H CB 1.005 30.792 29.762 0.041 0.000 1.838 74 H HN 0.281 nan 8.280 nan 0.000 0.550 75 P HA 0.127 nan 4.420 nan 0.000 0.269 75 P C -2.605 174.807 177.300 0.186 0.000 1.209 75 P CA -1.141 62.126 63.100 0.280 0.000 0.776 75 P CB 0.546 32.376 31.700 0.216 0.000 0.876 76 P HA 0.301 nan 4.420 nan 0.000 0.285 76 P C -1.053 176.314 177.300 0.112 0.000 1.259 76 P CA -0.090 63.064 63.100 0.090 0.000 0.794 76 P CB 0.473 32.243 31.700 0.117 0.000 0.940 77 F N 1.703 121.673 119.950 0.034 0.000 2.643 77 F HA 0.745 5.273 4.527 0.001 0.000 0.314 77 F C -1.472 174.416 175.800 0.146 0.000 1.096 77 F CA -1.458 56.547 58.000 0.008 0.000 0.953 77 F CB 0.774 39.721 39.000 -0.089 0.000 1.345 77 F HN 0.084 nan 8.300 nan 0.000 0.468 78 I N 0.310 121.057 120.570 0.295 0.000 3.067 78 I HA 0.693 4.864 4.170 0.002 0.000 0.312 78 I C -0.676 175.642 176.117 0.335 0.000 1.073 78 I CA -0.428 61.009 61.300 0.228 0.000 1.016 78 I CB 2.564 40.638 38.000 0.124 0.000 1.227 78 I HN 0.814 nan 8.210 nan 0.000 0.456 79 T N 4.173 118.905 114.554 0.298 0.000 2.881 79 T HA 0.452 4.802 4.350 0.002 0.000 0.291 79 T C -1.539 173.297 174.700 0.227 0.000 0.990 79 T CA -0.185 62.083 62.100 0.281 0.000 0.976 79 T CB 0.183 69.270 68.868 0.365 0.000 0.970 79 T HN 0.266 nan 8.240 nan 0.000 0.438 80 F N 5.546 125.530 119.950 0.056 0.000 2.382 80 F HA 0.392 4.920 4.527 0.001 0.000 0.361 80 F C 0.617 176.459 175.800 0.070 0.000 1.109 80 F CA -0.676 57.367 58.000 0.071 0.000 1.031 80 F CB 0.554 39.596 39.000 0.069 0.000 1.234 80 F HN 0.588 nan 8.300 nan 0.000 0.445 81 N N 3.634 122.249 118.700 -0.142 0.000 2.740 81 N HA -0.279 4.462 4.740 0.002 0.000 0.248 81 N C 0.748 176.284 175.510 0.044 0.000 1.062 81 N CA 1.447 54.462 53.050 -0.057 0.000 0.704 81 N CB -1.248 37.247 38.487 0.014 0.000 0.968 81 N HN 1.076 nan 8.380 nan 0.000 0.547 82 S N -3.290 112.443 115.700 0.054 0.000 2.929 82 S HA -0.327 4.144 4.470 0.002 0.000 0.271 82 S C -0.023 174.630 174.600 0.089 0.000 1.295 82 S CA 1.603 59.849 58.200 0.076 0.000 1.277 82 S CB -1.419 61.812 63.200 0.052 0.000 1.557 82 S HN 0.737 nan 8.310 nan 0.000 0.666 83 E N 1.296 121.561 120.200 0.109 0.000 2.174 83 E HA 0.563 4.914 4.350 0.002 0.000 0.282 83 E C -0.112 176.534 176.600 0.078 0.000 0.992 83 E CA -0.694 55.754 56.400 0.080 0.000 0.803 83 E CB 1.493 31.239 29.700 0.076 0.000 1.090 83 E HN 0.373 nan 8.360 nan 0.000 0.396 84 V N 5.340 125.277 119.914 0.038 0.000 2.585 84 V HA 0.066 4.187 4.120 0.002 0.000 0.296 84 V C 0.074 176.153 176.094 -0.024 0.000 1.035 84 V CA 0.390 62.710 62.300 0.032 0.000 1.084 84 V CB 0.566 32.347 31.823 -0.069 0.000 0.953 84 V HN 0.647 nan 8.190 nan 0.000 0.483 85 K N 2.970 123.375 120.400 0.008 0.000 2.463 85 K HA 0.399 4.720 4.320 0.002 0.000 0.255 85 K C 0.581 177.176 176.600 -0.007 0.000 0.942 85 K CA -0.295 55.943 56.287 -0.081 0.000 0.814 85 K CB 1.967 34.344 32.500 -0.204 0.000 1.122 85 K HN 0.804 nan 8.250 nan 0.000 0.425 86 T N -2.590 111.930 114.554 -0.057 0.000 3.034 86 T HA -0.006 4.345 4.350 0.002 0.000 0.248 86 T C 0.563 175.229 174.700 -0.057 0.000 1.040 86 T CA 0.261 62.327 62.100 -0.056 0.000 1.107 86 T CB 0.181 68.972 68.868 -0.128 0.000 0.932 86 T HN 0.409 nan 8.240 nan 0.000 0.474 87 D N 1.789 122.160 120.400 -0.049 0.000 2.295 87 D HA 0.142 4.783 4.640 0.002 0.000 0.248 87 D C 1.369 177.663 176.300 -0.010 0.000 1.154 87 D CA -0.147 53.831 54.000 -0.036 0.000 0.857 87 D CB 2.104 42.887 40.800 -0.028 0.000 1.117 87 D HN -0.009 nan 8.370 nan 0.000 0.468 88 V N 5.558 125.468 119.914 -0.006 0.000 2.282 88 V HA -0.281 3.840 4.120 0.002 0.000 0.249 88 V C 1.786 177.913 176.094 0.056 0.000 1.057 88 V CA 1.861 64.187 62.300 0.044 0.000 1.032 88 V CB -0.340 31.533 31.823 0.084 0.000 0.645 88 V HN 0.582 nan 8.190 nan 0.000 0.447 89 N N 0.138 118.865 118.700 0.044 0.000 2.120 89 N HA -0.170 4.571 4.740 0.002 0.000 0.188 89 N C 1.799 177.334 175.510 0.043 0.000 1.024 89 N CA 1.847 54.926 53.050 0.048 0.000 0.852 89 N CB -0.345 38.165 38.487 0.040 0.000 1.003 89 N HN 0.588 nan 8.380 nan 0.000 0.424 90 K N 0.790 121.207 120.400 0.028 0.000 2.097 90 K HA 0.032 4.353 4.320 0.002 0.000 0.205 90 K C 2.138 178.772 176.600 0.056 0.000 1.050 90 K CA 0.690 56.994 56.287 0.028 0.000 0.938 90 K CB -0.061 32.436 32.500 -0.005 0.000 0.718 90 K HN 0.154 nan 8.250 nan 0.000 0.442 91 I N 1.189 121.784 120.570 0.042 0.000 2.286 91 I HA -0.263 3.908 4.170 0.002 0.000 0.248 91 I C 2.643 178.834 176.117 0.123 0.000 1.115 91 I CA 1.215 62.559 61.300 0.073 0.000 1.392 91 I CB -0.220 37.809 38.000 0.050 0.000 1.065 91 I HN 0.289 nan 8.210 nan 0.000 0.418 92 E N 1.414 121.665 120.200 0.084 0.000 2.031 92 E HA -0.244 4.107 4.350 0.002 0.000 0.193 92 E C 2.006 178.641 176.600 0.057 0.000 0.994 92 E CA 1.403 57.842 56.400 0.065 0.000 0.800 92 E CB 0.028 29.761 29.700 0.055 0.000 0.752 92 E HN 0.480 nan 8.360 nan 0.000 0.447 93 E N -0.081 120.156 120.200 0.063 0.000 2.077 93 E HA -0.206 4.145 4.350 0.002 0.000 0.193 93 E C 2.005 178.631 176.600 0.043 0.000 0.989 93 E CA 1.159 57.585 56.400 0.044 0.000 0.800 93 E CB -0.362 29.365 29.700 0.046 0.000 0.746 93 E HN 0.322 nan 8.360 nan 0.000 0.452 94 F N 1.903 121.814 119.950 -0.066 0.000 2.069 94 F HA -0.206 4.321 4.527 0.001 0.000 0.298 94 F C 2.068 177.794 175.800 -0.124 0.000 1.113 94 F CA 1.438 59.371 58.000 -0.111 0.000 1.214 94 F CB -0.232 38.683 39.000 -0.143 0.000 0.978 94 F HN -0.113 nan 8.300 nan 0.000 0.474 95 L N 0.044 121.244 121.223 -0.038 0.000 2.083 95 L HA -0.195 4.146 4.340 0.002 0.000 0.209 95 L C 2.423 179.186 176.870 -0.178 0.000 1.083 95 L CA 1.747 56.503 54.840 -0.139 0.000 0.752 95 L CB -0.811 41.253 42.059 0.008 0.000 0.899 95 L HN 0.223 nan 8.230 nan 0.000 0.433 96 E N 0.601 120.736 120.200 -0.109 0.000 2.106 96 E HA -0.257 4.094 4.350 0.002 0.000 0.192 96 E C 2.008 178.540 176.600 -0.113 0.000 0.984 96 E CA 1.437 57.788 56.400 -0.082 0.000 0.806 96 E CB 0.028 29.704 29.700 -0.041 0.000 0.750 96 E HN 0.443 nan 8.360 nan 0.000 0.458 97 E N -0.290 119.808 120.200 -0.170 0.000 2.028 97 E HA -0.158 4.193 4.350 0.002 0.000 0.191 97 E C 2.091 178.544 176.600 -0.245 0.000 0.988 97 E CA 1.956 58.243 56.400 -0.188 0.000 0.799 97 E CB -0.007 29.575 29.700 -0.197 0.000 0.755 97 E HN 0.283 nan 8.360 nan 0.000 0.447 98 V N -0.490 119.152 119.914 -0.454 0.000 2.488 98 V HA 0.033 4.154 4.120 0.002 0.000 0.246 98 V C 1.474 177.480 176.094 -0.148 0.000 1.046 98 V CA 0.777 62.838 62.300 -0.398 0.000 1.053 98 V CB -0.443 30.903 31.823 -0.795 0.000 0.679 98 V HN 0.104 nan 8.190 nan 0.000 0.458 99 L N 3.241 124.365 121.223 -0.164 0.000 2.422 99 L HA 0.371 4.712 4.340 0.002 0.000 0.256 99 L C 0.215 177.154 176.870 0.114 0.000 1.202 99 L CA -0.348 54.445 54.840 -0.079 0.000 1.119 99 L CB -0.340 41.462 42.059 -0.428 0.000 1.383 99 L HN 0.636 nan 8.230 nan 0.000 0.411 100 C N -0.174 119.248 119.300 0.203 0.000 2.710 100 C HA 0.805 5.266 4.460 0.002 0.000 0.367 100 C C -2.467 172.601 174.990 0.129 0.000 1.315 100 C CA -2.543 56.554 59.018 0.132 0.000 1.764 100 C CB 1.619 29.383 27.740 0.039 0.000 2.182 100 C HN 0.272 nan 8.230 nan 0.000 0.491 101 P HA 0.214 nan 4.420 nan 0.000 0.269 101 P C -1.653 175.645 177.300 -0.003 0.000 1.215 101 P CA -0.492 62.621 63.100 0.021 0.000 0.780 101 P CB 0.273 31.982 31.700 0.015 0.000 0.898 102 P HA -0.027 nan 4.420 nan 0.000 0.230 102 P C 1.044 178.278 177.300 -0.109 0.000 1.168 102 P CA 1.006 64.077 63.100 -0.049 0.000 0.793 102 P CB 0.275 31.947 31.700 -0.046 0.000 0.851 103 K N -0.139 120.144 120.400 -0.195 0.000 2.020 103 K HA -0.106 4.215 4.320 0.002 0.000 0.212 103 K C 0.546 176.779 176.600 -0.612 0.000 1.050 103 K CA 1.389 57.386 56.287 -0.482 0.000 0.929 103 K CB -0.462 31.627 32.500 -0.686 0.000 0.714 103 K HN 0.330 nan 8.250 nan 0.000 0.443 104 Y N -0.914 119.394 120.300 0.014 0.000 2.536 104 Y HA 0.314 4.865 4.550 0.001 0.000 0.347 104 Y C -0.029 175.879 175.900 0.012 0.000 1.000 104 Y CA -1.369 56.743 58.100 0.019 0.000 1.051 104 Y CB 0.791 39.264 38.460 0.020 0.000 1.259 104 Y HN -0.238 nan 8.280 nan 0.000 0.468 105 L N 2.289 123.622 121.223 0.184 0.000 2.397 105 L HA 0.248 4.588 4.340 0.002 0.000 0.271 105 L C 0.307 177.225 176.870 0.080 0.000 1.148 105 L CA -0.356 54.545 54.840 0.101 0.000 0.825 105 L CB 0.434 42.543 42.059 0.083 0.000 1.117 105 L HN 0.516 nan 8.230 nan 0.000 0.456 106 K N 2.436 122.865 120.400 0.048 0.000 2.382 106 K HA 0.178 4.499 4.320 0.002 0.000 0.275 106 K C 0.475 177.086 176.600 0.018 0.000 1.009 106 K CA 0.003 56.305 56.287 0.026 0.000 0.970 106 K CB 0.459 32.966 32.500 0.012 0.000 0.934 106 K HN 0.566 nan 8.250 nan 0.000 0.479 107 L N 1.873 123.100 121.223 0.007 0.000 2.701 107 L HA 0.114 4.455 4.340 0.002 0.000 0.238 107 L C 0.211 177.078 176.870 -0.006 0.000 1.106 107 L CA -0.181 54.659 54.840 -0.000 0.000 0.898 107 L CB 0.798 42.855 42.059 -0.004 0.000 1.188 107 L HN 0.498 nan 8.230 nan 0.000 0.508 108 S N 2.261 117.957 115.700 -0.006 0.000 2.558 108 S HA 0.115 4.586 4.470 0.002 0.000 0.288 108 S C -2.078 172.515 174.600 -0.011 0.000 1.318 108 S CA -0.753 57.443 58.200 -0.008 0.000 1.056 108 S CB 0.073 63.267 63.200 -0.010 0.000 0.853 108 S HN 0.073 nan 8.310 nan 0.000 0.505 109 P HA 0.240 nan 4.420 nan 0.000 0.274 109 P C 0.010 177.281 177.300 -0.049 0.000 1.237 109 P CA -0.506 62.591 63.100 -0.005 0.000 0.793 109 P CB 0.954 32.673 31.700 0.032 0.000 0.977 110 K N -0.030 120.293 120.400 -0.128 0.000 2.044 110 K HA 0.005 4.326 4.320 0.002 0.000 0.204 110 K C 0.747 177.169 176.600 -0.295 0.000 1.045 110 K CA 0.823 56.946 56.287 -0.274 0.000 0.951 110 K CB -0.188 32.022 32.500 -0.485 0.000 0.738 110 K HN 0.596 nan 8.250 nan 0.000 0.443 111 H N 2.035 121.134 119.070 0.049 0.000 2.723 111 H HA 0.069 4.626 4.556 0.002 0.000 0.294 111 H C -1.837 173.526 175.328 0.058 0.000 1.079 111 H CA -1.997 54.089 56.048 0.063 0.000 1.411 111 H CB 0.771 30.592 29.762 0.097 0.000 1.439 111 H HN 0.099 nan 8.280 nan 0.000 0.474 112 P HA -0.160 nan 4.420 nan 0.000 0.222 112 P C 0.842 178.165 177.300 0.038 0.000 1.142 112 P CA 0.944 64.079 63.100 0.059 0.000 0.788 112 P CB 0.593 32.318 31.700 0.041 0.000 0.767 113 E N -0.146 120.095 120.200 0.068 0.000 2.208 113 E HA -0.045 4.306 4.350 0.002 0.000 0.193 113 E C 2.224 178.691 176.600 -0.222 0.000 0.988 113 E CA 0.808 57.169 56.400 -0.065 0.000 0.828 113 E CB -0.947 28.758 29.700 0.008 0.000 0.763 113 E HN 0.183 nan 8.360 nan 0.000 0.478 114 S N 0.984 116.690 115.700 0.008 0.000 2.419 114 S HA -0.110 4.361 4.470 0.002 0.000 0.235 114 S C 1.399 175.962 174.600 -0.062 0.000 1.019 114 S CA 0.765 58.979 58.200 0.022 0.000 0.982 114 S CB -0.199 63.111 63.200 0.183 0.000 0.789 114 S HN 0.294 nan 8.310 nan 0.000 0.490 115 N N 0.801 119.471 118.700 -0.051 0.000 2.467 115 N HA 0.010 4.751 4.740 0.002 0.000 0.184 115 N C 1.451 176.923 175.510 -0.064 0.000 1.106 115 N CA 1.238 54.265 53.050 -0.039 0.000 0.892 115 N CB 0.196 38.674 38.487 -0.014 0.000 0.969 115 N HN 0.668 nan 8.380 nan 0.000 0.454 116 T N -3.739 110.741 114.554 -0.124 0.000 2.958 116 T HA 0.383 4.734 4.350 0.002 0.000 0.256 116 T C 0.723 175.326 174.700 -0.161 0.000 0.983 116 T CA -0.366 61.666 62.100 -0.113 0.000 0.924 116 T CB 0.335 69.143 68.868 -0.100 0.000 1.136 116 T HN 0.051 nan 8.240 nan 0.000 0.506 117 A N 1.004 123.650 122.820 -0.290 0.000 2.492 117 A HA 0.568 4.889 4.320 0.002 0.000 0.254 117 A C 1.706 179.207 177.584 -0.137 0.000 1.091 117 A CA 0.301 52.148 52.037 -0.317 0.000 0.768 117 A CB -1.085 17.519 19.000 -0.660 0.000 1.028 117 A HN 1.512 nan 8.150 nan 0.000 0.498 118 G N 1.896 110.653 108.800 -0.072 0.000 2.162 118 G HA2 -0.264 3.697 3.960 0.002 0.000 0.260 118 G HA3 -0.264 3.697 3.960 0.002 0.000 0.260 118 G C 0.773 175.683 174.900 0.016 0.000 0.976 118 G CA 0.620 45.714 45.100 -0.011 0.000 0.655 118 G HN 0.586 nan 8.290 nan 0.000 0.533 119 M N 1.257 120.859 119.600 0.002 0.000 2.476 119 M HA 0.059 4.540 4.480 0.002 0.000 0.262 119 M C 1.894 178.239 176.300 0.074 0.000 1.079 119 M CA 1.759 57.079 55.300 0.034 0.000 1.104 119 M CB -0.545 32.065 32.600 0.017 0.000 1.409 119 M HN 0.573 nan 8.290 nan 0.000 0.467 120 D N -0.975 119.463 120.400 0.064 0.000 2.369 120 D HA 0.052 4.693 4.640 0.002 0.000 0.211 120 D C 1.761 178.126 176.300 0.108 0.000 1.077 120 D CA 0.065 54.115 54.000 0.083 0.000 0.842 120 D CB -0.382 40.448 40.800 0.050 0.000 0.947 120 D HN 0.302 nan 8.370 nan 0.000 0.509 121 I N -0.108 120.534 120.570 0.120 0.000 2.179 121 I HA -0.207 3.964 4.170 0.002 0.000 0.242 121 I C 2.146 178.410 176.117 0.245 0.000 1.088 121 I CA 0.922 62.306 61.300 0.139 0.000 1.357 121 I CB -0.309 37.755 38.000 0.108 0.000 1.051 121 I HN -0.121 nan 8.210 nan 0.000 0.409 122 F N 1.677 121.696 119.950 0.115 0.000 2.134 122 F HA -0.230 4.298 4.527 0.002 0.000 0.299 122 F C 2.488 178.451 175.800 0.271 0.000 1.097 122 F CA 1.370 59.498 58.000 0.214 0.000 1.264 122 F CB -0.502 38.589 39.000 0.151 0.000 1.001 122 F HN 0.006 nan 8.300 nan 0.000 0.479 123 A N -0.554 122.400 122.820 0.223 0.000 1.930 123 A HA -0.182 4.139 4.320 0.002 0.000 0.217 123 A C 2.130 179.732 177.584 0.030 0.000 1.175 123 A CA 1.693 53.785 52.037 0.091 0.000 0.627 123 A CB -0.543 18.525 19.000 0.112 0.000 0.815 123 A HN 0.275 nan 8.150 nan 0.000 0.443 124 K N -0.968 119.473 120.400 0.068 0.000 2.155 124 K HA 0.014 4.335 4.320 0.002 0.000 0.203 124 K C 1.433 178.055 176.600 0.036 0.000 1.052 124 K CA 1.136 57.445 56.287 0.036 0.000 0.948 124 K CB -0.474 32.044 32.500 0.030 0.000 0.728 124 K HN 0.593 nan 8.250 nan 0.000 0.448 125 F N 0.230 120.139 119.950 -0.068 0.000 2.259 125 F HA -0.040 4.487 4.527 0.002 0.000 0.298 125 F C 1.683 177.453 175.800 -0.050 0.000 1.088 125 F CA 1.001 58.966 58.000 -0.059 0.000 1.358 125 F CB -0.264 38.680 39.000 -0.093 0.000 1.040 125 F HN -0.129 nan 8.300 nan 0.000 0.505 126 S N 0.859 116.219 115.700 -0.566 0.000 2.368 126 S HA -0.056 4.415 4.470 0.002 0.000 0.224 126 S C 2.366 176.740 174.600 -0.376 0.000 1.029 126 S CA 1.017 58.837 58.200 -0.633 0.000 0.988 126 S CB -0.816 62.162 63.200 -0.369 0.000 0.838 126 S HN 0.549 nan 8.310 nan 0.000 0.462 127 A N 0.751 123.450 122.820 -0.202 0.000 1.898 127 A HA -0.105 4.216 4.320 0.002 0.000 0.216 127 A C 1.975 179.491 177.584 -0.113 0.000 1.181 127 A CA 1.611 53.574 52.037 -0.123 0.000 0.620 127 A CB -0.978 17.989 19.000 -0.055 0.000 0.819 127 A HN 0.612 nan 8.150 nan 0.000 0.442 128 Y N -0.196 119.963 120.300 -0.234 0.000 2.145 128 Y HA -0.154 4.396 4.550 0.002 0.000 0.286 128 Y C 1.899 177.655 175.900 -0.241 0.000 1.145 128 Y CA 1.901 59.874 58.100 -0.211 0.000 1.148 128 Y CB -0.324 38.010 38.460 -0.211 0.000 0.981 128 Y HN 0.221 nan 8.280 nan 0.000 0.507 129 I N 0.534 120.779 120.570 -0.542 0.000 2.676 129 I HA -0.144 4.027 4.170 0.002 0.000 0.259 129 I C 2.007 177.876 176.117 -0.413 0.000 1.194 129 I CA 1.278 62.214 61.300 -0.607 0.000 1.473 129 I CB -0.351 37.266 38.000 -0.639 0.000 1.096 129 I HN 0.144 nan 8.210 nan 0.000 0.443 130 K N 0.133 120.333 120.400 -0.335 0.000 2.305 130 K HA -0.039 4.282 4.320 0.002 0.000 0.199 130 K C 0.942 177.428 176.600 -0.191 0.000 1.047 130 K CA 0.049 56.197 56.287 -0.232 0.000 0.976 130 K CB -0.235 32.151 32.500 -0.190 0.000 0.765 130 K HN 0.416 nan 8.250 nan 0.000 0.474 131 N N 0.583 119.162 118.700 -0.201 0.000 2.482 131 N HA -0.041 4.700 4.740 0.002 0.000 0.260 131 N C 0.172 175.593 175.510 -0.150 0.000 1.236 131 N CA 0.313 53.274 53.050 -0.149 0.000 0.938 131 N CB 0.850 39.262 38.487 -0.125 0.000 1.128 131 N HN -0.028 nan 8.380 nan 0.000 0.448 132 S N 1.438 117.077 115.700 -0.101 0.000 2.847 132 S HA 0.247 4.718 4.470 0.002 0.000 0.254 132 S C -0.284 174.284 174.600 -0.054 0.000 1.039 132 S CA -0.693 57.458 58.200 -0.082 0.000 1.113 132 S CB 0.315 63.473 63.200 -0.070 0.000 1.092 132 S HN 0.492 nan 8.310 nan 0.000 0.620 133 R N 2.227 122.698 120.500 -0.048 0.000 2.196 133 R HA 0.373 4.714 4.340 0.002 0.000 0.340 133 R C -2.367 173.922 176.300 -0.018 0.000 1.043 133 R CA -2.326 53.757 56.100 -0.028 0.000 0.883 133 R CB 0.115 30.401 30.300 -0.024 0.000 1.078 133 R HN 0.116 nan 8.270 nan 0.000 0.462 134 P HA -0.230 nan 4.420 nan 0.000 0.216 134 P C 0.545 177.853 177.300 0.014 0.000 1.157 134 P CA 1.492 64.594 63.100 0.005 0.000 0.880 134 P CB 0.343 32.048 31.700 0.008 0.000 0.791 135 E N -0.613 119.593 120.200 0.010 0.000 2.409 135 E HA -0.024 4.327 4.350 0.002 0.000 0.198 135 E C 1.711 178.320 176.600 0.015 0.000 1.024 135 E CA 1.186 57.594 56.400 0.014 0.000 0.861 135 E CB -1.237 28.469 29.700 0.010 0.000 0.788 135 E HN 0.222 nan 8.360 nan 0.000 0.521 136 A N 1.168 123.994 122.820 0.010 0.000 1.956 136 A HA -0.045 4.276 4.320 0.002 0.000 0.212 136 A C 2.112 179.712 177.584 0.026 0.000 1.188 136 A CA 0.715 52.757 52.037 0.010 0.000 0.675 136 A CB -0.483 18.513 19.000 -0.006 0.000 0.845 136 A HN 0.260 nan 8.150 nan 0.000 0.455 137 N N 0.586 119.304 118.700 0.029 0.000 2.137 137 N HA -0.254 4.487 4.740 0.002 0.000 0.190 137 N C 1.596 177.173 175.510 0.110 0.000 1.017 137 N CA 1.930 55.022 53.050 0.071 0.000 0.859 137 N CB -0.126 38.395 38.487 0.056 0.000 1.002 137 N HN 0.505 nan 8.380 nan 0.000 0.428 138 E N 0.872 121.117 120.200 0.076 0.000 2.035 138 E HA -0.172 4.179 4.350 0.002 0.000 0.204 138 E C 1.891 178.527 176.600 0.061 0.000 1.025 138 E CA 2.210 58.652 56.400 0.070 0.000 0.835 138 E CB -0.844 28.885 29.700 0.049 0.000 0.764 138 E HN 0.393 nan 8.360 nan 0.000 0.457 139 A N 0.569 123.417 122.820 0.046 0.000 1.865 139 A HA -0.176 4.145 4.320 0.002 0.000 0.217 139 A C 2.504 180.108 177.584 0.035 0.000 1.191 139 A CA 1.895 53.953 52.037 0.034 0.000 0.623 139 A CB -0.987 18.028 19.000 0.025 0.000 0.826 139 A HN 0.372 nan 8.150 nan 0.000 0.444 140 L N -0.967 120.290 121.223 0.056 0.000 2.012 140 L HA -0.248 4.092 4.340 0.002 0.000 0.210 140 L C 2.726 179.613 176.870 0.029 0.000 1.073 140 L CA 2.096 56.980 54.840 0.074 0.000 0.748 140 L CB -0.707 41.432 42.059 0.132 0.000 0.891 140 L HN 0.613 nan 8.230 nan 0.000 0.431 141 E N 0.385 120.620 120.200 0.058 0.000 2.110 141 E HA -0.222 4.129 4.350 0.002 0.000 0.193 141 E C 2.357 178.875 176.600 -0.137 0.000 0.988 141 E CA 0.971 57.247 56.400 -0.206 0.000 0.804 141 E CB 0.118 29.817 29.700 -0.002 0.000 0.745 141 E HN 0.358 nan 8.360 nan 0.000 0.458 142 R N -0.443 120.043 120.500 -0.024 0.000 2.096 142 R HA -0.095 4.246 4.340 0.002 0.000 0.235 142 R C 2.490 178.779 176.300 -0.018 0.000 1.127 142 R CA 1.108 57.208 56.100 -0.001 0.000 0.968 142 R CB -0.433 29.879 30.300 0.019 0.000 0.861 142 R HN 0.238 nan 8.270 nan 0.000 0.440 143 G N 1.302 110.084 108.800 -0.030 0.000 2.418 143 G HA2 -0.252 3.709 3.960 0.002 0.000 0.217 143 G HA3 -0.252 3.709 3.960 0.002 0.000 0.217 143 G C 1.339 176.211 174.900 -0.047 0.000 1.158 143 G CA 0.357 45.442 45.100 -0.025 0.000 0.771 143 G HN 0.179 nan 8.290 nan 0.000 0.545 144 L N 0.471 121.619 121.223 -0.125 0.000 2.017 144 L HA 0.125 4.466 4.340 0.002 0.000 0.208 144 L C 2.665 179.495 176.870 -0.066 0.000 1.073 144 L CA 1.357 56.103 54.840 -0.157 0.000 0.745 144 L CB -0.446 41.345 42.059 -0.446 0.000 0.894 144 L HN 0.194 nan 8.230 nan 0.000 0.432 145 L N -0.410 120.792 121.223 -0.034 0.000 2.131 145 L HA -0.232 4.109 4.340 0.002 0.000 0.210 145 L C 2.627 179.521 176.870 0.040 0.000 1.092 145 L CA 1.598 56.475 54.840 0.060 0.000 0.759 145 L CB -0.605 41.508 42.059 0.090 0.000 0.903 145 L HN 0.367 nan 8.230 nan 0.000 0.435 146 K N 0.061 120.472 120.400 0.019 0.000 2.097 146 K HA -0.180 4.141 4.320 0.002 0.000 0.205 146 K C 2.136 178.749 176.600 0.022 0.000 1.050 146 K CA 1.865 58.165 56.287 0.021 0.000 0.938 146 K CB -0.009 32.500 32.500 0.015 0.000 0.718 146 K HN 0.403 nan 8.250 nan 0.000 0.442 147 T N -0.825 113.740 114.554 0.018 0.000 2.896 147 T HA -0.034 4.317 4.350 0.002 0.000 0.263 147 T C 2.004 176.720 174.700 0.026 0.000 1.050 147 T CA 0.702 62.816 62.100 0.022 0.000 1.140 147 T CB -0.294 68.591 68.868 0.028 0.000 0.877 147 T HN 0.155 nan 8.240 nan 0.000 0.457 148 L N 0.762 122.004 121.223 0.032 0.000 2.083 148 L HA -0.079 4.262 4.340 0.002 0.000 0.209 148 L C 3.196 180.084 176.870 0.031 0.000 1.083 148 L CA 1.589 56.449 54.840 0.033 0.000 0.752 148 L CB -0.687 41.407 42.059 0.058 0.000 0.899 148 L HN 0.400 nan 8.230 nan 0.000 0.433 149 Q N 0.565 120.387 119.800 0.037 0.000 2.050 149 Q HA -0.274 4.067 4.340 0.002 0.000 0.202 149 Q C 2.183 178.206 176.000 0.038 0.000 0.980 149 Q CA 1.749 57.575 55.803 0.038 0.000 0.840 149 Q CB 0.145 28.906 28.738 0.038 0.000 0.898 149 Q HN 0.214 nan 8.270 nan 0.000 0.424 150 K N 0.394 120.814 120.400 0.032 0.000 2.001 150 K HA -0.205 4.116 4.320 0.002 0.000 0.214 150 K C 1.979 178.607 176.600 0.047 0.000 1.050 150 K CA 1.505 57.812 56.287 0.032 0.000 0.934 150 K CB -0.694 31.813 32.500 0.012 0.000 0.718 150 K HN 0.215 nan 8.250 nan 0.000 0.443 151 L N 1.223 122.465 121.223 0.032 0.000 2.043 151 L HA -0.235 4.106 4.340 0.002 0.000 0.212 151 L C 1.720 178.624 176.870 0.057 0.000 1.075 151 L CA 2.158 57.022 54.840 0.040 0.000 0.752 151 L CB -0.871 41.197 42.059 0.015 0.000 0.891 151 L HN 0.296 nan 8.230 nan 0.000 0.432 152 D N -1.028 119.394 120.400 0.036 0.000 2.104 152 D HA -0.209 4.431 4.640 0.002 0.000 0.194 152 D C 2.034 178.361 176.300 0.045 0.000 0.994 152 D CA 1.190 55.207 54.000 0.028 0.000 0.830 152 D CB 0.032 40.849 40.800 0.028 0.000 0.959 152 D HN 0.358 nan 8.370 nan 0.000 0.452 153 E N -0.592 119.648 120.200 0.066 0.000 2.085 153 E HA -0.219 4.132 4.350 0.002 0.000 0.194 153 E C 1.991 178.645 176.600 0.090 0.000 0.994 153 E CA 0.773 57.220 56.400 0.079 0.000 0.801 153 E CB -0.566 29.182 29.700 0.080 0.000 0.743 153 E HN 0.506 nan 8.360 nan 0.000 0.453 154 Y N 1.102 121.383 120.300 -0.032 0.000 2.163 154 Y HA -0.131 4.420 4.550 0.002 0.000 0.288 154 Y C 2.270 178.125 175.900 -0.076 0.000 1.136 154 Y CA 1.277 59.344 58.100 -0.055 0.000 1.147 154 Y CB -0.354 38.064 38.460 -0.070 0.000 0.987 154 Y HN -0.054 nan 8.280 nan 0.000 0.509 155 L N 0.015 121.195 121.223 -0.071 0.000 2.201 155 L HA -0.217 4.124 4.340 0.002 0.000 0.212 155 L C 1.626 178.415 176.870 -0.135 0.000 1.105 155 L CA 1.194 55.929 54.840 -0.175 0.000 0.775 155 L CB -0.449 41.530 42.059 -0.134 0.000 0.913 155 L HN 0.254 nan 8.230 nan 0.000 0.440 156 N N -1.075 117.594 118.700 -0.052 0.000 2.356 156 N HA 0.019 4.760 4.740 0.002 0.000 0.178 156 N C 0.334 175.880 175.510 0.060 0.000 1.075 156 N CA 0.215 53.281 53.050 0.027 0.000 0.889 156 N CB 0.398 38.932 38.487 0.078 0.000 0.999 156 N HN 0.046 nan 8.380 nan 0.000 0.464 157 S N 2.760 118.440 115.700 -0.033 0.000 2.448 157 S HA 0.295 4.766 4.470 0.002 0.000 0.279 157 S C -2.400 172.100 174.600 -0.166 0.000 1.195 157 S CA -0.956 57.199 58.200 -0.074 0.000 1.051 157 S CB 1.281 64.437 63.200 -0.072 0.000 0.948 157 S HN 0.067 nan 8.310 nan 0.000 0.493 158 P HA -0.002 nan 4.420 nan 0.000 0.263 158 P C -0.291 176.883 177.300 -0.210 0.000 1.175 158 P CA -0.329 62.676 63.100 -0.160 0.000 0.761 158 P CB 0.330 31.951 31.700 -0.133 0.000 0.794 159 L N 7.524 128.599 121.223 -0.247 0.000 2.452 159 L HA 0.154 4.495 4.340 0.002 0.000 0.267 159 L C -1.110 175.597 176.870 -0.272 0.000 1.188 159 L CA -1.570 53.067 54.840 -0.339 0.000 0.821 159 L CB -0.616 41.213 42.059 -0.383 0.000 1.102 159 L HN 0.401 nan 8.230 nan 0.000 0.470 160 P HA -0.213 nan 4.420 nan 0.000 0.222 160 P C 0.113 177.369 177.300 -0.072 0.000 1.157 160 P CA 1.819 64.820 63.100 -0.165 0.000 0.905 160 P CB 0.228 31.843 31.700 -0.142 0.000 0.792 161 D N -2.676 117.701 120.400 -0.038 0.000 2.398 161 D HA 0.037 4.678 4.640 0.002 0.000 0.210 161 D C 0.809 177.103 176.300 -0.011 0.000 1.094 161 D CA -0.064 53.943 54.000 0.011 0.000 0.839 161 D CB 0.003 40.848 40.800 0.074 0.000 0.963 161 D HN 0.296 nan 8.370 nan 0.000 0.506 172 K N 0.032 120.281 120.400 -0.251 0.000 5.103 172 K HA -0.143 4.178 4.320 0.002 0.000 0.455 172 K C -0.323 175.817 176.600 -0.766 0.000 0.360 172 K CA 1.922 57.880 56.287 -0.549 0.000 1.953 172 K CB -1.090 30.995 32.500 -0.691 0.000 0.621 172 K HN 0.313 nan 8.250 nan 0.000 0.595 173 F N 0.710 120.633 119.950 -0.044 0.000 2.546 173 F HA 0.563 5.091 4.527 0.002 0.000 0.320 173 F C 0.541 176.304 175.800 -0.062 0.000 1.076 173 F CA -0.537 57.432 58.000 -0.052 0.000 0.928 173 F CB 2.122 41.098 39.000 -0.040 0.000 1.189 173 F HN 0.059 nan 8.300 nan 0.000 0.465 174 S N -1.067 114.699 115.700 0.111 0.000 2.638 174 S HA 0.690 5.161 4.470 0.002 0.000 0.298 174 S C 0.026 174.629 174.600 0.006 0.000 1.111 174 S CA -0.177 58.031 58.200 0.014 0.000 1.027 174 S CB 1.597 64.761 63.200 -0.061 0.000 1.064 174 S HN 0.740 nan 8.310 nan 0.000 0.525 175 T N -2.223 112.315 114.554 -0.027 0.000 3.337 175 T HA 0.268 4.619 4.350 0.002 0.000 0.299 175 T C 0.420 175.070 174.700 -0.083 0.000 0.998 175 T CA -0.764 61.310 62.100 -0.043 0.000 0.948 175 T CB -0.454 68.397 68.868 -0.028 0.000 1.170 175 T HN 0.900 nan 8.240 nan 0.000 0.508 176 R N 1.336 121.776 120.500 -0.100 0.000 2.817 176 R HA 0.221 4.561 4.340 0.002 0.000 0.264 176 R C 0.637 176.809 176.300 -0.214 0.000 1.009 176 R CA -0.136 55.885 56.100 -0.133 0.000 1.133 176 R CB 0.665 30.894 30.300 -0.119 0.000 1.013 176 R HN 0.113 nan 8.270 nan 0.000 0.453 177 K N 0.232 120.426 120.400 -0.342 0.000 2.076 177 K HA 0.063 4.384 4.320 0.002 0.000 0.204 177 K C -0.007 176.057 176.600 -0.894 0.000 1.051 177 K CA 1.034 56.878 56.287 -0.737 0.000 0.949 177 K CB -0.005 31.818 32.500 -1.128 0.000 0.726 177 K HN 0.353 nan 8.250 nan 0.000 0.443 178 F N -0.943 119.017 119.950 0.016 0.000 2.764 178 F HA 0.247 4.775 4.527 0.002 0.000 0.347 178 F C 1.362 177.064 175.800 -0.164 0.000 1.151 178 F CA -1.081 56.923 58.000 0.007 0.000 1.021 178 F CB 0.153 39.212 39.000 0.098 0.000 1.438 178 F HN -0.346 nan 8.300 nan 0.000 0.516 179 L N 0.187 121.410 121.223 -0.001 0.000 1.971 179 L HA -0.232 4.109 4.340 0.002 0.000 0.215 179 L C 1.524 178.464 176.870 0.117 0.000 1.072 179 L CA 2.192 57.028 54.840 -0.007 0.000 0.758 179 L CB -0.317 41.770 42.059 0.046 0.000 0.889 179 L HN 0.683 nan 8.230 nan 0.000 0.433 180 D N -1.599 118.901 120.400 0.165 0.000 2.348 180 D HA 0.169 4.810 4.640 0.002 0.000 0.211 180 D C 0.657 177.071 176.300 0.190 0.000 0.998 180 D CA 0.839 54.962 54.000 0.204 0.000 0.873 180 D CB 0.521 41.418 40.800 0.161 0.000 0.925 180 D HN 0.408 nan 8.370 nan 0.000 0.524 181 G N -0.736 108.153 108.800 0.148 0.000 2.491 181 G HA2 -0.131 3.830 3.960 0.002 0.000 0.183 181 G HA3 -0.131 3.830 3.960 0.002 0.000 0.183 181 G C -0.253 174.736 174.900 0.147 0.000 1.221 181 G CA -0.448 44.721 45.100 0.114 0.000 0.996 181 G HN -0.011 nan 8.290 nan 0.000 0.474 182 N N 0.907 119.690 118.700 0.139 0.000 2.336 182 N HA 0.191 4.932 4.740 0.002 0.000 0.189 182 N C -0.235 175.499 175.510 0.373 0.000 1.113 182 N CA 0.669 53.815 53.050 0.161 0.000 0.858 182 N CB 0.819 39.347 38.487 0.068 0.000 0.970 182 N HN 0.422 nan 8.380 nan 0.000 0.471 183 E N -0.041 120.353 120.200 0.324 0.000 2.227 183 E HA 0.361 4.712 4.350 0.002 0.000 0.268 183 E C -0.178 176.438 176.600 0.026 0.000 0.907 183 E CA -0.395 56.124 56.400 0.199 0.000 0.786 183 E CB 1.894 31.650 29.700 0.092 0.000 1.191 183 E HN 0.004 nan 8.360 nan 0.000 0.411 184 M N 1.753 121.156 119.600 -0.328 0.000 2.238 184 M HA 0.232 4.713 4.480 0.002 0.000 0.347 184 M C 0.234 176.420 176.300 -0.190 0.000 1.173 184 M CA 0.181 55.172 55.300 -0.516 0.000 1.147 184 M CB 0.483 32.691 32.600 -0.652 0.000 1.547 184 M HN 0.633 nan 8.290 nan 0.000 0.455 185 T N -0.977 113.501 114.554 -0.128 0.000 2.888 185 T HA 0.513 4.864 4.350 0.002 0.000 0.288 185 T C 0.954 175.628 174.700 -0.043 0.000 1.063 185 T CA -1.091 60.978 62.100 -0.050 0.000 1.010 185 T CB 0.925 69.791 68.868 -0.004 0.000 1.214 185 T HN 0.631 nan 8.240 nan 0.000 0.533 186 L N 0.605 121.816 121.223 -0.019 0.000 2.043 186 L HA -0.113 4.228 4.340 0.002 0.000 0.212 186 L C 3.244 180.112 176.870 -0.004 0.000 1.075 186 L CA 1.933 56.767 54.840 -0.010 0.000 0.752 186 L CB -1.090 40.969 42.059 0.000 0.000 0.891 186 L HN 0.952 nan 8.230 nan 0.000 0.432 187 A N -0.193 122.630 122.820 0.005 0.000 1.948 187 A HA -0.253 4.068 4.320 0.002 0.000 0.220 187 A C 1.944 179.543 177.584 0.024 0.000 1.177 187 A CA 2.117 54.163 52.037 0.015 0.000 0.636 187 A CB -0.503 18.512 19.000 0.024 0.000 0.815 187 A HN 0.434 nan 8.150 nan 0.000 0.449 188 D N -0.583 119.827 120.400 0.018 0.000 2.149 188 D HA -0.095 4.546 4.640 0.002 0.000 0.201 188 D C 1.979 178.255 176.300 -0.040 0.000 0.972 188 D CA 1.324 55.339 54.000 0.026 0.000 0.835 188 D CB -0.450 40.317 40.800 -0.056 0.000 0.966 188 D HN 0.470 nan 8.370 nan 0.000 0.476 189 C N 1.183 120.456 119.300 -0.044 0.000 2.422 189 C HA -0.068 4.393 4.460 0.002 0.000 0.279 189 C C 2.426 177.407 174.990 -0.015 0.000 1.305 189 C CA 0.202 59.204 59.018 -0.028 0.000 1.757 189 C CB -0.993 26.740 27.740 -0.012 0.000 1.962 189 C HN 0.383 nan 8.230 nan 0.000 0.499 190 N N 0.914 119.606 118.700 -0.013 0.000 2.132 190 N HA -0.065 4.676 4.740 0.002 0.000 0.187 190 N C 1.664 177.136 175.510 -0.064 0.000 1.038 190 N CA 1.238 54.274 53.050 -0.024 0.000 0.846 190 N CB -0.491 37.996 38.487 0.001 0.000 1.012 190 N HN 0.358 nan 8.380 nan 0.000 0.429 191 L N 1.628 122.832 121.223 -0.031 0.000 1.961 191 L HA -0.010 4.331 4.340 0.002 0.000 0.210 191 L C 2.456 179.286 176.870 -0.066 0.000 1.072 191 L CA 1.351 56.174 54.840 -0.028 0.000 0.749 191 L CB -1.072 41.023 42.059 0.060 0.000 0.889 191 L HN 0.200 nan 8.230 nan 0.000 0.432 192 L N -0.415 120.749 121.223 -0.098 0.000 2.030 192 L HA -0.275 4.066 4.340 0.002 0.000 0.222 192 L C -0.124 176.743 176.870 -0.004 0.000 1.082 192 L CA 2.088 56.778 54.840 -0.250 0.000 0.785 192 L CB -2.096 39.641 42.059 -0.537 0.000 0.895 192 L HN 0.298 nan 8.230 nan 0.000 0.439 193 P HA -0.153 nan 4.420 nan 0.000 0.218 193 P C 1.270 178.534 177.300 -0.060 0.000 1.149 193 P CA 1.338 64.485 63.100 0.079 0.000 0.817 193 P CB 0.051 31.730 31.700 -0.034 0.000 0.785 194 K N -0.694 119.570 120.400 -0.227 0.000 2.062 194 K HA -0.020 4.301 4.320 0.002 0.000 0.205 194 K C 2.085 178.610 176.600 -0.124 0.000 1.051 194 K CA 0.986 57.022 56.287 -0.420 0.000 0.941 194 K CB -0.704 31.441 32.500 -0.592 0.000 0.719 194 K HN 0.130 nan 8.250 nan 0.000 0.440 195 L N 0.527 121.708 121.223 -0.070 0.000 2.046 195 L HA -0.238 4.103 4.340 0.002 0.000 0.208 195 L C 2.733 179.589 176.870 -0.024 0.000 1.077 195 L CA 1.353 56.157 54.840 -0.060 0.000 0.747 195 L CB -0.572 41.429 42.059 -0.097 0.000 0.896 195 L HN 0.433 nan 8.230 nan 0.000 0.432 196 H N 0.313 119.371 119.070 -0.020 0.000 2.319 196 H HA -0.200 4.357 4.556 0.002 0.000 0.299 196 H C 2.308 177.645 175.328 0.015 0.000 1.092 196 H CA 1.838 57.943 56.048 0.096 0.000 1.302 196 H CB 0.314 30.236 29.762 0.268 0.000 1.373 196 H HN 0.172 nan 8.280 nan 0.000 0.497 197 I N 0.731 121.265 120.570 -0.060 0.000 2.163 197 I HA -0.231 3.940 4.170 0.002 0.000 0.243 197 I C 2.854 178.727 176.117 -0.407 0.000 1.085 197 I CA 0.707 61.918 61.300 -0.149 0.000 1.347 197 I CB -1.293 36.773 38.000 0.109 0.000 1.044 197 I HN 0.157 nan 8.210 nan 0.000 0.408 198 V N 1.193 120.778 119.914 -0.549 0.000 2.282 198 V HA -0.314 3.807 4.120 0.002 0.000 0.249 198 V C 2.679 178.570 176.094 -0.339 0.000 1.057 198 V CA 2.030 63.795 62.300 -0.890 0.000 1.032 198 V CB -0.789 30.693 31.823 -0.568 0.000 0.645 198 V HN 0.434 nan 8.190 nan 0.000 0.447 199 K N -0.121 120.172 120.400 -0.178 0.000 1.985 199 K HA -0.171 4.150 4.320 0.002 0.000 0.210 199 K C 2.093 178.677 176.600 -0.027 0.000 1.047 199 K CA 2.005 58.270 56.287 -0.037 0.000 0.932 199 K CB -0.262 32.238 32.500 -0.000 0.000 0.716 199 K HN 0.339 nan 8.250 nan 0.000 0.439 200 V N 0.821 120.645 119.914 -0.151 0.000 2.358 200 V HA -0.199 3.922 4.120 0.002 0.000 0.246 200 V C 2.382 178.454 176.094 -0.036 0.000 1.047 200 V CA 1.376 63.603 62.300 -0.122 0.000 1.035 200 V CB -0.092 31.587 31.823 -0.240 0.000 0.658 200 V HN 0.158 nan 8.190 nan 0.000 0.452 201 V N 0.234 120.121 119.914 -0.045 0.000 2.270 201 V HA -0.194 3.927 4.120 0.002 0.000 0.245 201 V C 2.723 178.991 176.094 0.289 0.000 1.043 201 V CA 1.942 64.309 62.300 0.111 0.000 1.014 201 V CB -1.057 30.716 31.823 -0.083 0.000 0.645 201 V HN 0.537 nan 8.190 nan 0.000 0.447 202 A N -0.506 122.498 122.820 0.307 0.000 1.908 202 A HA -0.242 4.079 4.320 0.002 0.000 0.218 202 A C 2.329 180.123 177.584 0.351 0.000 1.181 202 A CA 1.968 54.260 52.037 0.424 0.000 0.627 202 A CB -0.496 18.809 19.000 0.509 0.000 0.818 202 A HN 0.352 nan 8.150 nan 0.000 0.445 203 K N 0.028 120.574 120.400 0.243 0.000 2.026 203 K HA -0.155 4.166 4.320 0.002 0.000 0.208 203 K C 2.014 178.652 176.600 0.063 0.000 1.048 203 K CA 1.922 58.304 56.287 0.158 0.000 0.929 203 K CB -0.243 32.317 32.500 0.101 0.000 0.713 203 K HN 0.340 nan 8.250 nan 0.000 0.439 204 K N -0.200 120.185 120.400 -0.027 0.000 2.097 204 K HA -0.106 4.215 4.320 0.002 0.000 0.205 204 K C 1.884 178.254 176.600 -0.384 0.000 1.050 204 K CA 1.492 57.631 56.287 -0.246 0.000 0.938 204 K CB -0.237 32.018 32.500 -0.408 0.000 0.718 204 K HN 0.163 nan 8.250 nan 0.000 0.442 205 Y N -0.786 119.559 120.300 0.075 0.000 2.500 205 Y HA 0.254 4.805 4.550 0.002 0.000 0.284 205 Y C 1.733 177.665 175.900 0.052 0.000 1.118 205 Y CA 0.401 58.532 58.100 0.051 0.000 1.241 205 Y CB 0.431 38.909 38.460 0.030 0.000 1.171 205 Y HN -0.124 nan 8.280 nan 0.000 0.540 206 R N 0.345 120.985 120.500 0.233 0.000 2.397 206 R HA 0.073 4.413 4.340 0.002 0.000 0.241 206 R C 0.254 176.697 176.300 0.238 0.000 0.914 206 R CA 0.224 56.453 56.100 0.215 0.000 1.071 206 R CB -0.214 30.246 30.300 0.266 0.000 1.116 206 R HN 0.372 nan 8.270 nan 0.000 0.524 207 N N 0.885 119.701 118.700 0.193 0.000 2.708 207 N HA -0.248 4.493 4.740 0.002 0.000 0.249 207 N C -0.755 174.879 175.510 0.206 0.000 1.097 207 N CA 0.227 53.366 53.050 0.147 0.000 0.710 207 N CB -1.001 37.541 38.487 0.092 0.000 1.032 207 N HN 0.137 nan 8.380 nan 0.000 0.551 208 F N 1.430 121.471 119.950 0.152 0.000 2.389 208 F HA 0.391 4.919 4.527 0.002 0.000 0.337 208 F C 0.259 176.143 175.800 0.140 0.000 1.112 208 F CA 0.025 58.125 58.000 0.167 0.000 1.192 208 F CB 0.681 39.834 39.000 0.255 0.000 1.185 208 F HN -0.017 nan 8.300 nan 0.000 0.552 209 D N 5.501 125.477 120.400 -0.706 0.000 2.646 209 D HA 0.262 4.903 4.640 0.002 0.000 0.245 209 D C -0.608 175.355 176.300 -0.563 0.000 1.099 209 D CA -0.240 53.542 54.000 -0.362 0.000 0.849 209 D CB 2.377 43.095 40.800 -0.137 0.000 1.448 209 D HN 0.282 nan 8.370 nan 0.000 0.489 210 I N 2.909 123.460 120.570 -0.032 0.000 2.668 210 I HA 0.054 4.225 4.170 0.002 0.000 0.285 210 I C -2.071 174.174 176.117 0.215 0.000 1.168 210 I CA -1.256 60.057 61.300 0.021 0.000 1.424 210 I CB -0.354 37.536 38.000 -0.183 0.000 1.377 210 I HN 0.008 nan 8.210 nan 0.000 0.560 211 P HA -0.092 nan 4.420 nan 0.000 0.258 211 P C 0.504 178.014 177.300 0.350 0.000 1.172 211 P CA 0.119 63.293 63.100 0.123 0.000 0.762 211 P CB 0.325 32.064 31.700 0.066 0.000 0.764 212 K N 3.975 124.468 120.400 0.154 0.000 2.519 212 K HA -0.147 4.173 4.320 0.002 0.000 0.196 212 K C 1.040 177.655 176.600 0.025 0.000 1.041 212 K CA 0.934 57.171 56.287 -0.085 0.000 0.954 212 K CB 0.155 32.489 32.500 -0.277 0.000 0.774 212 K HN 0.516 nan 8.250 nan 0.000 0.480 213 E N -0.015 120.237 120.200 0.086 0.000 2.419 213 E HA 0.003 4.354 4.350 0.002 0.000 0.190 213 E C -0.128 176.529 176.600 0.096 0.000 1.040 213 E CA -0.121 56.311 56.400 0.054 0.000 0.900 213 E CB 0.174 29.884 29.700 0.017 0.000 1.054 213 E HN 0.279 nan 8.360 nan 0.000 0.462 214 M N 2.415 122.140 119.600 0.208 0.000 2.808 214 M HA 0.130 4.611 4.480 0.002 0.000 0.225 214 M C 0.844 177.287 176.300 0.238 0.000 1.103 214 M CA -0.241 55.155 55.300 0.161 0.000 0.982 214 M CB 1.119 33.785 32.600 0.109 0.000 1.314 214 M HN 0.065 nan 8.290 nan 0.000 0.505 215 T N -2.297 112.355 114.554 0.164 0.000 2.759 215 T HA -0.117 4.234 4.350 0.002 0.000 0.269 215 T C 1.843 176.617 174.700 0.123 0.000 1.042 215 T CA 1.724 63.921 62.100 0.161 0.000 1.140 215 T CB -0.405 68.489 68.868 0.042 0.000 0.864 215 T HN 0.660 nan 8.240 nan 0.000 0.455 216 G N 2.003 110.837 108.800 0.057 0.000 2.545 216 G HA2 -0.135 3.826 3.960 0.002 0.000 0.217 216 G HA3 -0.135 3.826 3.960 0.002 0.000 0.217 216 G C 1.540 176.464 174.900 0.040 0.000 1.218 216 G CA 1.002 46.116 45.100 0.023 0.000 0.787 216 G HN 0.567 nan 8.290 nan 0.000 0.571 217 I N -0.876 119.696 120.570 0.004 0.000 2.208 217 I HA -0.217 3.954 4.170 0.002 0.000 0.245 217 I C 2.631 178.682 176.117 -0.112 0.000 1.097 217 I CA 1.226 62.491 61.300 -0.057 0.000 1.363 217 I CB -0.271 37.604 38.000 -0.208 0.000 1.051 217 I HN 0.295 nan 8.210 nan 0.000 0.413 218 W N 0.679 122.010 121.300 0.052 0.000 2.402 218 W HA -0.101 4.560 4.660 0.002 0.000 0.286 218 W C 2.828 179.360 176.519 0.023 0.000 1.221 218 W CA 0.662 58.028 57.345 0.035 0.000 1.257 218 W CB -0.160 29.311 29.460 0.017 0.000 1.120 218 W HN 0.027 nan 8.180 nan 0.000 0.551 219 R N -0.592 120.034 120.500 0.209 0.000 2.090 219 R HA -0.224 4.117 4.340 0.002 0.000 0.228 219 R C 2.222 178.567 176.300 0.076 0.000 1.110 219 R CA 1.514 57.680 56.100 0.111 0.000 0.973 219 R CB -0.941 29.387 30.300 0.046 0.000 0.869 219 R HN 0.196 nan 8.270 nan 0.000 0.440 220 Y N 1.478 121.723 120.300 -0.092 0.000 2.097 220 Y HA -0.210 4.341 4.550 0.002 0.000 0.282 220 Y C 1.835 177.610 175.900 -0.208 0.000 1.152 220 Y CA 1.725 59.733 58.100 -0.153 0.000 1.136 220 Y CB -0.604 37.776 38.460 -0.133 0.000 0.975 220 Y HN 0.039 nan 8.280 nan 0.000 0.498 221 L N -0.947 120.097 121.223 -0.298 0.000 2.083 221 L HA -0.231 4.110 4.340 0.002 0.000 0.209 221 L C 2.310 178.947 176.870 -0.388 0.000 1.083 221 L CA 1.829 56.320 54.840 -0.582 0.000 0.752 221 L CB -0.859 40.974 42.059 -0.377 0.000 0.899 221 L HN 0.185 nan 8.230 nan 0.000 0.433 222 T N -0.814 113.751 114.554 0.018 0.000 2.788 222 T HA -0.139 4.212 4.350 0.002 0.000 0.268 222 T C 1.754 176.476 174.700 0.037 0.000 1.044 222 T CA 1.197 63.390 62.100 0.154 0.000 1.139 222 T CB -0.221 68.743 68.868 0.162 0.000 0.867 222 T HN 0.284 nan 8.240 nan 0.000 0.454 223 N N 1.234 119.897 118.700 -0.063 0.000 2.142 223 N HA -0.002 4.739 4.740 0.002 0.000 0.186 223 N C 2.186 177.677 175.510 -0.033 0.000 1.023 223 N CA 1.332 54.336 53.050 -0.077 0.000 0.852 223 N CB -0.438 37.904 38.487 -0.242 0.000 0.998 223 N HN 0.412 nan 8.380 nan 0.000 0.424 224 A N 0.314 123.003 122.820 -0.218 0.000 1.902 224 A HA -0.131 4.190 4.320 0.002 0.000 0.217 224 A C 1.807 179.276 177.584 -0.192 0.000 1.181 224 A CA 1.029 52.819 52.037 -0.411 0.000 0.623 224 A CB -1.060 17.233 19.000 -1.178 0.000 0.818 224 A HN 0.437 nan 8.150 nan 0.000 0.443 225 Y N 0.789 121.085 120.300 -0.006 0.000 2.574 225 Y HA -0.125 4.426 4.550 0.002 0.000 0.294 225 Y C 2.548 178.484 175.900 0.060 0.000 1.142 225 Y CA 0.684 58.849 58.100 0.108 0.000 1.314 225 Y CB 0.079 38.597 38.460 0.097 0.000 0.991 225 Y HN 0.505 nan 8.280 nan 0.000 0.555 226 S N -1.025 114.769 115.700 0.157 0.000 2.556 226 S HA 0.177 4.648 4.470 0.002 0.000 0.216 226 S C 0.495 175.132 174.600 0.062 0.000 0.970 226 S CA -0.433 57.827 58.200 0.098 0.000 0.912 226 S CB 0.221 63.465 63.200 0.074 0.000 0.790 226 S HN 0.016 nan 8.310 nan 0.000 0.504 227 R N 1.808 122.338 120.500 0.049 0.000 2.407 227 R HA 0.384 4.725 4.340 0.002 0.000 0.303 227 R C -0.307 175.922 176.300 -0.119 0.000 0.981 227 R CA -0.462 55.624 56.100 -0.024 0.000 0.905 227 R CB 0.998 31.274 30.300 -0.040 0.000 1.099 227 R HN 0.112 nan 8.270 nan 0.000 0.459 228 D N 1.826 122.103 120.400 -0.205 0.000 2.219 228 D HA -0.104 4.537 4.640 0.002 0.000 0.205 228 D C 1.068 176.810 176.300 -0.931 0.000 0.970 228 D CA 1.203 54.983 54.000 -0.366 0.000 0.851 228 D CB 0.383 41.093 40.800 -0.149 0.000 0.943 228 D HN 0.514 nan 8.370 nan 0.000 0.488 229 E N -0.536 119.042 120.200 -1.037 0.000 2.160 229 E HA -0.146 4.205 4.350 0.002 0.000 0.195 229 E C 1.477 177.639 176.600 -0.730 0.000 0.991 229 E CA 0.643 56.245 56.400 -1.330 0.000 0.810 229 E CB -0.138 29.109 29.700 -0.755 0.000 0.742 229 E HN 0.312 nan 8.360 nan 0.000 0.466 230 F N 0.127 119.726 119.950 -0.585 0.000 2.289 230 F HA 0.017 4.544 4.527 0.002 0.000 0.280 230 F C 2.183 177.771 175.800 -0.353 0.000 1.045 230 F CA 1.182 58.928 58.000 -0.422 0.000 1.236 230 F CB -0.633 38.158 39.000 -0.347 0.000 1.116 230 F HN -0.150 nan 8.300 nan 0.000 0.550 231 T N 0.937 115.322 114.554 -0.282 0.000 2.635 231 T HA -0.237 4.114 4.350 0.002 0.000 0.267 231 T C 1.340 175.845 174.700 -0.324 0.000 1.040 231 T CA 2.061 63.991 62.100 -0.283 0.000 1.156 231 T CB -0.589 68.242 68.868 -0.061 0.000 0.863 231 T HN 0.144 nan 8.240 nan 0.000 0.430 232 N N 0.256 118.777 118.700 -0.298 0.000 2.567 232 N HA 0.054 4.795 4.740 0.002 0.000 0.195 232 N C 1.214 176.557 175.510 -0.279 0.000 1.242 232 N CA 0.425 53.364 53.050 -0.185 0.000 0.884 232 N CB 0.074 38.559 38.487 -0.004 0.000 1.007 232 N HN 0.247 nan 8.380 nan 0.000 0.450 233 T N -1.654 112.612 114.554 -0.480 0.000 3.004 233 T HA 0.209 4.560 4.350 0.002 0.000 0.266 233 T C 0.074 174.549 174.700 -0.376 0.000 0.986 233 T CA -0.220 61.533 62.100 -0.579 0.000 0.902 233 T CB -0.081 68.316 68.868 -0.785 0.000 1.118 233 T HN 0.134 nan 8.240 nan 0.000 0.522 234 C N 4.923 123.949 119.300 -0.458 0.000 2.527 234 C HA 0.543 5.004 4.460 0.002 0.000 0.396 234 C C -1.922 172.974 174.990 -0.157 0.000 1.289 234 C CA -1.571 57.190 59.018 -0.429 0.000 2.047 234 C CB 0.826 28.154 27.740 -0.687 0.000 2.568 234 C HN 0.435 nan 8.230 nan 0.000 0.573 235 P HA 0.189 nan 4.420 nan 0.000 0.276 235 P C -0.393 176.950 177.300 0.071 0.000 1.244 235 P CA -0.009 63.119 63.100 0.047 0.000 0.801 235 P CB 0.752 32.509 31.700 0.096 0.000 1.006 236 S N 0.664 116.403 115.700 0.065 0.000 2.580 236 S HA 0.001 4.471 4.470 0.002 0.000 0.266 236 S C 0.835 175.489 174.600 0.091 0.000 1.354 236 S CA -0.027 58.212 58.200 0.065 0.000 1.008 236 S CB -0.076 63.152 63.200 0.048 0.000 0.898 236 S HN 0.348 nan 8.310 nan 0.000 0.555 237 D N 0.670 121.114 120.400 0.073 0.000 2.144 237 D HA -0.075 4.566 4.640 0.002 0.000 0.199 237 D C 1.780 178.111 176.300 0.052 0.000 0.984 237 D CA 1.073 55.102 54.000 0.049 0.000 0.834 237 D CB -0.165 40.645 40.800 0.017 0.000 0.955 237 D HN 0.523 nan 8.370 nan 0.000 0.465 238 K N 0.744 121.175 120.400 0.052 0.000 2.026 238 K HA -0.130 4.191 4.320 0.002 0.000 0.208 238 K C 1.788 178.441 176.600 0.090 0.000 1.048 238 K CA 0.902 57.224 56.287 0.059 0.000 0.929 238 K CB 0.050 32.578 32.500 0.046 0.000 0.713 238 K HN 0.066 nan 8.250 nan 0.000 0.439 239 E N 0.556 120.812 120.200 0.093 0.000 2.110 239 E HA -0.132 4.219 4.350 0.002 0.000 0.193 239 E C 2.112 178.805 176.600 0.155 0.000 0.988 239 E CA 0.770 57.238 56.400 0.114 0.000 0.804 239 E CB -0.138 29.625 29.700 0.104 0.000 0.745 239 E HN 0.088 nan 8.360 nan 0.000 0.458 240 V N 1.511 121.520 119.914 0.159 0.000 2.270 240 V HA -0.236 3.885 4.120 0.002 0.000 0.245 240 V C 2.146 178.410 176.094 0.284 0.000 1.043 240 V CA 1.862 64.289 62.300 0.211 0.000 1.014 240 V CB -0.492 31.405 31.823 0.123 0.000 0.645 240 V HN 0.249 nan 8.190 nan 0.000 0.447 241 E N -0.022 120.305 120.200 0.212 0.000 2.118 241 E HA -0.210 4.141 4.350 0.002 0.000 0.195 241 E C 2.220 179.032 176.600 0.354 0.000 0.992 241 E CA 1.339 57.908 56.400 0.282 0.000 0.804 241 E CB -0.173 29.593 29.700 0.111 0.000 0.741 241 E HN 0.418 nan 8.360 nan 0.000 0.458 242 I N 1.262 121.975 120.570 0.238 0.000 2.179 242 I HA -0.212 3.959 4.170 0.002 0.000 0.242 242 I C 2.522 178.755 176.117 0.193 0.000 1.088 242 I CA 1.140 62.558 61.300 0.197 0.000 1.357 242 I CB -1.428 36.652 38.000 0.134 0.000 1.051 242 I HN 0.024 nan 8.210 nan 0.000 0.409 243 A N -0.581 122.366 122.820 0.213 0.000 2.076 243 A HA -0.217 4.104 4.320 0.002 0.000 0.220 243 A C 1.871 179.471 177.584 0.027 0.000 1.160 243 A CA 1.436 53.553 52.037 0.134 0.000 0.653 243 A CB -0.877 18.234 19.000 0.186 0.000 0.801 243 A HN 0.518 nan 8.150 nan 0.000 0.455 244 Y N -0.134 120.229 120.300 0.104 0.000 2.507 244 Y HA 0.044 4.595 4.550 0.002 0.000 0.254 244 Y C 2.441 178.263 175.900 -0.131 0.000 1.171 244 Y CA 0.309 58.406 58.100 -0.005 0.000 1.238 244 Y CB 0.224 38.703 38.460 0.031 0.000 1.148 244 Y HN 0.464 nan 8.280 nan 0.000 0.525 245 S N -0.079 115.701 115.700 0.133 0.000 2.383 245 S HA -0.236 4.235 4.470 0.002 0.000 0.229 245 S C 1.575 176.165 174.600 -0.016 0.000 1.030 245 S CA 1.839 60.109 58.200 0.116 0.000 1.002 245 S CB -0.306 62.980 63.200 0.143 0.000 0.829 245 S HN 0.660 nan 8.310 nan 0.000 0.467 246 D N 0.517 120.888 120.400 -0.048 0.000 2.379 246 D HA 0.088 4.729 4.640 0.002 0.000 0.208 246 D C 1.640 177.868 176.300 -0.120 0.000 1.065 246 D CA 0.216 54.173 54.000 -0.071 0.000 0.848 246 D CB 0.057 40.826 40.800 -0.052 0.000 0.949 246 D HN 0.480 nan 8.370 nan 0.000 0.509 247 V N 1.175 120.990 119.914 -0.164 0.000 2.492 247 V HA 0.210 4.331 4.120 0.002 0.000 0.241 247 V C 1.578 177.554 176.094 -0.197 0.000 1.041 247 V CA 0.714 62.903 62.300 -0.185 0.000 1.057 247 V CB -0.590 31.066 31.823 -0.279 0.000 0.711 247 V HN 0.318 nan 8.190 nan 0.000 0.468 248 A N 1.255 123.898 122.820 -0.295 0.000 2.444 248 A HA 0.375 4.696 4.320 0.002 0.000 0.273 248 A C -0.016 177.347 177.584 -0.368 0.000 1.136 248 A CA 0.158 51.928 52.037 -0.446 0.000 0.799 248 A CB -0.276 18.126 19.000 -0.997 0.000 1.081 248 A HN 0.326 nan 8.150 nan 0.000 0.509 249 K N 2.450 122.705 120.400 -0.241 0.000 2.156 249 K HA 0.317 4.638 4.320 0.002 0.000 0.271 249 K C 0.514 177.047 176.600 -0.112 0.000 0.995 249 K CA -0.510 55.685 56.287 -0.153 0.000 0.890 249 K CB 0.886 33.306 32.500 -0.133 0.000 1.073 249 K HN 0.790 nan 8.250 nan 0.000 0.454 250 R N 3.483 123.956 120.500 -0.045 0.000 2.490 250 R HA 0.174 4.515 4.340 0.002 0.000 0.278 250 R C -0.352 175.930 176.300 -0.031 0.000 1.069 250 R CA -0.310 55.785 56.100 -0.008 0.000 1.080 250 R CB -0.027 30.295 30.300 0.036 0.000 1.030 250 R HN 0.595 nan 8.270 nan 0.000 0.491 251 L N 2.737 123.945 121.223 -0.026 0.000 2.544 251 L HA 0.063 4.404 4.340 0.002 0.000 0.240 251 L C 0.521 177.386 176.870 -0.009 0.000 1.421 251 L CA 0.024 54.848 54.840 -0.026 0.000 1.206 251 L CB -0.521 41.528 42.059 -0.017 0.000 1.463 251 L HN 0.746 nan 8.230 nan 0.000 0.437 252 T N -1.903 112.645 114.554 -0.011 0.000 3.591 252 T HA 0.155 4.506 4.350 0.002 0.000 0.232 252 T C 0.477 175.173 174.700 -0.007 0.000 1.116 252 T CA -0.623 61.475 62.100 -0.004 0.000 1.063 252 T CB 0.046 68.913 68.868 -0.002 0.000 1.227 252 T HN 0.401 nan 8.240 nan 0.000 0.685 253 K N 0.000 120.396 120.400 -0.006 0.000 2.780 253 K HA 0.000 4.321 4.320 0.002 0.000 0.191 253 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 253 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 253 K HN 0.000 nan 8.250 nan 0.000 0.543