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 1b3j_1_A DATA FIRST_RESID 1 DATA SEQUENCE EPHSLRYNLT VLSWDGSVQS GFLTEVHLDG QPFLRcDRQK cRAKPQGQWA DATA SEQUENCE EDVLGNKTWD RETRDLTGNG KDLRMTLAHI KDQKEGLHSL QEIRVcEIHE DATA SEQUENCE DNSTRSSQHF YYDGELFLSQ NLETKEWTMP QSSRAQTLAM NVRNFLKEDA DATA SEQUENCE MXXXXXXXXX XADcLQELRR YLKSGVVLRR TVPPMVNVTR SEASEGNITV DATA SEQUENCE TcRASGFYPW NITLSWRQDG VSLSHDTQQW GDVLPDGNGT YQTWVATRIC DATA SEQUENCE QGEEQRFTcY MEHSGNHSTH PVPS 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.398 176.600 -0.336 0.000 1.382 1 E CA 0.000 56.308 56.400 -0.153 0.000 0.976 1 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 2 P HA 0.405 nan 4.420 nan 0.000 0.278 2 P C -0.853 176.032 177.300 -0.693 0.000 1.258 2 P CA -0.254 62.640 63.100 -0.344 0.000 0.811 2 P CB 0.794 32.379 31.700 -0.192 0.000 1.063 3 H N -1.200 117.885 119.070 0.024 0.000 2.985 3 H HA 0.633 5.189 4.556 0.000 0.000 0.360 3 H C -0.483 174.858 175.328 0.020 0.000 1.221 3 H CA -0.618 55.437 56.048 0.011 0.000 1.121 3 H CB 2.190 31.959 29.762 0.013 0.000 1.854 3 H HN 0.562 nan 8.280 nan 0.000 0.551 4 S N 1.037 116.805 115.700 0.113 0.000 2.565 4 S HA 0.569 5.039 4.470 0.000 0.000 0.269 4 S C -1.781 172.823 174.600 0.006 0.000 1.153 4 S CA -0.852 57.384 58.200 0.060 0.000 0.835 4 S CB 2.434 65.652 63.200 0.029 0.000 1.122 4 S HN 0.355 nan 8.310 nan 0.000 0.462 5 L N 1.059 122.276 121.223 -0.010 0.000 2.431 5 L HA 0.799 5.139 4.340 0.000 0.000 0.266 5 L C -0.796 176.020 176.870 -0.089 0.000 0.978 5 L CA -0.424 54.356 54.840 -0.100 0.000 0.822 5 L CB 2.055 44.057 42.059 -0.094 0.000 1.310 5 L HN 1.031 nan 8.230 nan 0.000 0.409 6 R N 3.513 123.924 120.500 -0.149 0.000 2.564 6 R HA 0.504 4.844 4.340 0.000 0.000 0.284 6 R C -2.091 174.185 176.300 -0.040 0.000 1.031 6 R CA -0.495 55.586 56.100 -0.031 0.000 0.904 6 R CB 1.416 31.724 30.300 0.014 0.000 1.199 6 R HN 0.642 nan 8.270 nan 0.000 0.443 7 Y N 2.193 122.545 120.300 0.085 0.000 2.352 7 Y HA 0.343 4.893 4.550 0.000 0.000 0.339 7 Y C 0.210 176.147 175.900 0.062 0.000 0.992 7 Y CA -0.880 57.271 58.100 0.085 0.000 1.100 7 Y CB 1.840 40.341 38.460 0.069 0.000 1.192 7 Y HN 0.469 nan 8.280 nan 0.000 0.458 8 N N 3.757 122.586 118.700 0.215 0.000 2.626 8 N HA 0.198 4.938 4.740 0.000 0.000 0.242 8 N C -1.969 173.603 175.510 0.104 0.000 1.005 8 N CA -0.487 52.638 53.050 0.125 0.000 0.905 8 N CB 0.770 39.309 38.487 0.088 0.000 1.128 8 N HN 0.615 nan 8.380 nan 0.000 0.512 9 L N 3.153 124.423 121.223 0.079 0.000 2.264 9 L HA 0.553 4.893 4.340 0.000 0.000 0.289 9 L C -0.435 176.471 176.870 0.060 0.000 1.044 9 L CA 0.047 54.916 54.840 0.048 0.000 0.807 9 L CB 1.035 43.083 42.059 -0.019 0.000 1.192 9 L HN 0.363 nan 8.230 nan 0.000 0.425 10 T N 4.377 118.976 114.554 0.075 0.000 2.829 10 T HA 0.706 5.056 4.350 0.000 0.000 0.280 10 T C -0.785 173.984 174.700 0.115 0.000 0.999 10 T CA -0.459 61.693 62.100 0.086 0.000 0.983 10 T CB 1.700 70.606 68.868 0.064 0.000 0.968 10 T HN 0.361 nan 8.240 nan 0.000 0.446 11 V N 3.895 123.875 119.914 0.111 0.000 2.789 11 V HA 0.561 4.681 4.120 0.000 0.000 0.311 11 V C -0.704 175.451 176.094 0.100 0.000 1.073 11 V CA -0.901 61.479 62.300 0.132 0.000 0.921 11 V CB 2.003 33.892 31.823 0.109 0.000 1.009 11 V HN 0.713 nan 8.190 nan 0.000 0.426 12 L N 2.713 123.993 121.223 0.095 0.000 2.334 12 L HA 0.833 5.173 4.340 0.000 0.000 0.270 12 L C -0.073 176.844 176.870 0.078 0.000 1.018 12 L CA -0.427 54.438 54.840 0.041 0.000 0.811 12 L CB 1.942 43.988 42.059 -0.022 0.000 1.271 12 L HN 0.642 nan 8.230 nan 0.000 0.443 13 S N 0.837 116.577 115.700 0.066 0.000 2.750 13 S HA 0.359 4.829 4.470 0.000 0.000 0.276 13 S C -1.855 172.837 174.600 0.152 0.000 1.165 13 S CA -0.555 57.729 58.200 0.140 0.000 1.047 13 S CB 0.786 64.091 63.200 0.175 0.000 1.056 13 S HN 0.507 nan 8.310 nan 0.000 0.481 14 W N 4.102 125.412 121.300 0.016 0.000 2.316 14 W HA 0.346 5.006 4.660 0.000 0.000 0.308 14 W C -0.427 176.094 176.519 0.004 0.000 1.106 14 W CA -0.501 56.830 57.345 -0.024 0.000 1.262 14 W CB 0.094 29.540 29.460 -0.024 0.000 1.233 14 W HN 0.859 nan 8.180 nan 0.000 0.447 15 D N 3.592 124.200 120.400 0.346 0.000 2.740 15 D HA -0.156 4.484 4.640 0.000 0.000 0.231 15 D C 1.327 177.720 176.300 0.155 0.000 1.194 15 D CA 2.202 56.324 54.000 0.202 0.000 0.673 15 D CB -0.981 39.882 40.800 0.104 0.000 0.995 15 D HN 0.801 nan 8.370 nan 0.000 0.411 16 G N -1.148 107.761 108.800 0.181 0.000 2.498 16 G HA2 -0.357 3.603 3.960 0.000 0.000 0.229 16 G HA3 -0.357 3.603 3.960 0.000 0.000 0.229 16 G C 0.668 175.637 174.900 0.115 0.000 1.156 16 G CA 0.440 45.615 45.100 0.125 0.000 0.680 16 G HN 0.722 nan 8.290 nan 0.000 0.512 17 S N 0.396 116.170 115.700 0.123 0.000 2.562 17 S HA 0.479 4.949 4.470 0.000 0.000 0.281 17 S C 0.508 175.195 174.600 0.146 0.000 1.333 17 S CA 0.110 58.378 58.200 0.113 0.000 1.052 17 S CB 1.161 64.419 63.200 0.097 0.000 0.884 17 S HN 1.008 nan 8.310 nan 0.000 0.506 18 V N 5.651 125.636 119.914 0.119 0.000 2.394 18 V HA 0.336 4.456 4.120 0.000 0.000 0.282 18 V C 0.146 176.320 176.094 0.134 0.000 1.031 18 V CA -1.030 61.346 62.300 0.127 0.000 0.881 18 V CB 1.307 33.193 31.823 0.106 0.000 0.982 18 V HN 0.703 nan 8.190 nan 0.000 0.451 19 Q N 2.309 122.197 119.800 0.147 0.000 2.454 19 Q HA 0.228 4.568 4.340 0.000 0.000 0.247 19 Q C 1.406 177.481 176.000 0.125 0.000 1.028 19 Q CA 0.102 55.988 55.803 0.139 0.000 0.910 19 Q CB 0.867 29.685 28.738 0.133 0.000 1.276 19 Q HN 0.874 nan 8.270 nan 0.000 0.489 20 S N -0.086 115.667 115.700 0.088 0.000 2.428 20 S HA 0.014 4.484 4.470 0.000 0.000 0.230 20 S C 0.996 175.588 174.600 -0.013 0.000 1.014 20 S CA 0.468 58.702 58.200 0.055 0.000 0.957 20 S CB -0.098 63.114 63.200 0.021 0.000 0.784 20 S HN 0.692 nan 8.310 nan 0.000 0.499 21 G N 1.463 110.249 108.800 -0.024 0.000 2.476 21 G HA2 0.567 4.527 3.960 0.000 0.000 0.286 21 G HA3 0.567 4.527 3.960 0.000 0.000 0.286 21 G C -0.636 174.268 174.900 0.008 0.000 1.177 21 G CA -0.698 44.322 45.100 -0.133 0.000 0.870 21 G HN 0.380 nan 8.290 nan 0.000 0.528 22 F N -0.971 118.992 119.950 0.021 0.000 2.770 22 F HA 0.731 5.258 4.527 -0.000 0.000 0.313 22 F C -1.808 174.001 175.800 0.014 0.000 1.154 22 F CA -1.865 56.148 58.000 0.022 0.000 0.923 22 F CB 1.298 40.321 39.000 0.038 0.000 1.301 22 F HN 0.643 nan 8.300 nan 0.000 0.449 23 L N 0.899 122.365 121.223 0.404 0.000 2.434 23 L HA 0.891 5.231 4.340 0.000 0.000 0.260 23 L C -1.238 175.755 176.870 0.204 0.000 0.983 23 L CA -0.066 54.926 54.840 0.253 0.000 0.820 23 L CB 2.744 44.866 42.059 0.105 0.000 1.361 23 L HN 0.881 nan 8.230 nan 0.000 0.410 24 T N 2.331 116.985 114.554 0.166 0.000 2.792 24 T HA 0.420 4.770 4.350 0.000 0.000 0.280 24 T C -0.876 173.884 174.700 0.101 0.000 0.990 24 T CA -0.426 61.756 62.100 0.136 0.000 0.960 24 T CB 1.330 70.291 68.868 0.155 0.000 0.939 24 T HN 0.542 nan 8.240 nan 0.000 0.439 25 E N 2.264 122.531 120.200 0.111 0.000 2.133 25 E HA 0.517 4.867 4.350 0.000 0.000 0.274 25 E C -0.989 175.694 176.600 0.138 0.000 0.930 25 E CA -0.587 55.867 56.400 0.091 0.000 0.770 25 E CB 1.272 31.048 29.700 0.127 0.000 1.104 25 E HN 0.318 nan 8.360 nan 0.000 0.403 26 V N 3.766 123.708 119.914 0.047 0.000 2.495 26 V HA 0.321 4.441 4.120 0.000 0.000 0.298 26 V C -0.908 175.162 176.094 -0.039 0.000 1.031 26 V CA -0.872 61.458 62.300 0.051 0.000 0.871 26 V CB 1.477 33.345 31.823 0.074 0.000 0.988 26 V HN 0.673 nan 8.190 nan 0.000 0.432 27 H N 3.559 122.595 119.070 -0.056 0.000 2.589 27 H HA 0.565 5.121 4.556 0.000 0.000 0.335 27 H C -0.697 174.531 175.328 -0.167 0.000 1.019 27 H CA -0.357 55.651 56.048 -0.066 0.000 1.213 27 H CB 1.708 31.433 29.762 -0.062 0.000 1.472 27 H HN 0.522 nan 8.280 nan 0.000 0.508 28 L N 2.828 123.958 121.223 -0.156 0.000 2.295 28 L HA 0.227 4.567 4.340 0.000 0.000 0.285 28 L C -0.207 176.567 176.870 -0.162 0.000 1.035 28 L CA -0.395 54.239 54.840 -0.344 0.000 0.806 28 L CB 0.830 42.384 42.059 -0.842 0.000 1.214 28 L HN 0.826 nan 8.230 nan 0.000 0.426 29 D N 4.051 124.396 120.400 -0.091 0.000 2.702 29 D HA -0.197 4.443 4.640 0.000 0.000 0.233 29 D C 1.033 177.320 176.300 -0.022 0.000 1.164 29 D CA 1.505 55.492 54.000 -0.020 0.000 0.638 29 D CB -0.772 40.045 40.800 0.028 0.000 1.041 29 D HN 1.070 nan 8.370 nan 0.000 0.422 30 G N -0.394 108.400 108.800 -0.011 0.000 2.221 30 G HA2 -0.320 3.640 3.960 0.000 0.000 0.265 30 G HA3 -0.320 3.640 3.960 0.000 0.000 0.265 30 G C 0.020 174.957 174.900 0.061 0.000 1.041 30 G CA 0.494 45.598 45.100 0.006 0.000 0.807 30 G HN 0.481 nan 8.290 nan 0.000 0.502 31 Q N -0.902 118.947 119.800 0.081 0.000 2.315 31 Q HA 0.320 4.660 4.340 0.000 0.000 0.273 31 Q C -2.848 173.128 176.000 -0.040 0.000 1.053 31 Q CA -1.989 53.840 55.803 0.044 0.000 0.817 31 Q CB 2.919 31.624 28.738 -0.055 0.000 1.326 31 Q HN 0.052 nan 8.270 nan 0.000 0.423 32 P HA -0.092 nan 4.420 nan 0.000 0.256 32 P C -0.489 176.711 177.300 -0.167 0.000 1.173 32 P CA 0.622 63.494 63.100 -0.379 0.000 0.768 32 P CB 0.053 31.603 31.700 -0.250 0.000 0.758 33 F N 5.287 125.016 119.950 -0.369 0.000 2.479 33 F HA 0.390 4.917 4.527 -0.000 0.000 0.280 33 F C 0.130 175.793 175.800 -0.228 0.000 0.982 33 F CA 0.836 58.672 58.000 -0.274 0.000 1.276 33 F CB 0.119 38.944 39.000 -0.291 0.000 1.137 33 F HN 0.092 nan 8.300 nan 0.000 0.660 34 L N -0.080 120.941 121.223 -0.336 0.000 2.479 34 L HA 0.504 4.844 4.340 0.000 0.000 0.255 34 L C -0.961 175.775 176.870 -0.223 0.000 1.026 34 L CA -0.732 53.869 54.840 -0.397 0.000 0.842 34 L CB 2.454 44.207 42.059 -0.510 0.000 1.444 34 L HN -0.263 nan 8.230 nan 0.000 0.409 35 R N 0.400 120.777 120.500 -0.204 0.000 2.538 35 R HA 0.646 4.986 4.340 0.000 0.000 0.292 35 R C -1.946 174.285 176.300 -0.115 0.000 1.008 35 R CA -0.530 55.498 56.100 -0.122 0.000 0.896 35 R CB 1.905 32.135 30.300 -0.116 0.000 1.187 35 R HN 0.598 nan 8.270 nan 0.000 0.440 36 c N 1.912 120.488 118.600 -0.040 0.000 2.369 36 c HA 0.382 4.952 4.570 0.000 0.000 0.322 36 c C 0.591 174.692 174.090 0.019 0.000 1.258 36 c CA -1.009 55.305 56.329 -0.025 0.000 1.487 36 c CB 1.247 43.770 42.510 0.021 0.000 2.165 36 c HN 0.732 nan 8.230 nan 0.000 0.483 37 D N 0.719 121.095 120.400 -0.039 0.000 2.249 37 D HA 0.129 4.769 4.640 0.000 0.000 0.269 37 D C 1.314 177.536 176.300 -0.129 0.000 1.220 37 D CA -0.035 53.913 54.000 -0.086 0.000 1.016 37 D CB 0.486 41.228 40.800 -0.096 0.000 1.133 37 D HN 0.625 nan 8.370 nan 0.000 0.533 38 R N -0.755 119.572 120.500 -0.288 0.000 2.265 38 R HA 0.074 4.414 4.340 0.000 0.000 0.194 38 R C 0.728 176.950 176.300 -0.130 0.000 0.931 38 R CA 0.392 56.237 56.100 -0.425 0.000 1.032 38 R CB 0.104 30.011 30.300 -0.654 0.000 0.980 38 R HN 0.202 nan 8.270 nan 0.000 0.497 39 Q N 0.369 120.116 119.800 -0.088 0.000 2.086 39 Q HA 0.412 4.752 4.340 0.000 0.000 0.220 39 Q C -0.677 175.320 176.000 -0.004 0.000 0.792 39 Q CA -0.254 55.535 55.803 -0.023 0.000 1.062 39 Q CB 1.296 30.022 28.738 -0.020 0.000 1.198 39 Q HN -0.063 nan 8.270 nan 0.000 0.466 40 K N 0.039 120.416 120.400 -0.037 0.000 2.598 40 K HA 0.488 4.808 4.320 0.000 0.000 0.271 40 K C -1.762 174.736 176.600 -0.169 0.000 0.947 40 K CA -0.538 55.701 56.287 -0.080 0.000 0.854 40 K CB 2.257 34.723 32.500 -0.057 0.000 1.401 40 K HN 0.093 nan 8.250 nan 0.000 0.415 41 c N 2.917 121.304 118.600 -0.354 0.000 2.340 41 c HA 0.520 5.090 4.570 0.000 0.000 0.323 41 c C -0.431 173.256 174.090 -0.672 0.000 1.260 41 c CA -0.851 55.226 56.329 -0.419 0.000 1.464 41 c CB 0.455 42.728 42.510 -0.394 0.000 2.156 41 c HN 0.524 nan 8.230 nan 0.000 0.476 42 R N 2.629 122.852 120.500 -0.461 0.000 2.346 42 R HA 0.650 4.990 4.340 0.000 0.000 0.311 42 R C 0.004 176.056 176.300 -0.413 0.000 0.983 42 R CA -0.143 55.693 56.100 -0.441 0.000 0.880 42 R CB 1.391 31.546 30.300 -0.242 0.000 1.100 42 R HN 0.807 nan 8.270 nan 0.000 0.453 43 A N 3.227 125.803 122.820 -0.407 0.000 2.407 43 A HA 0.278 4.598 4.320 0.000 0.000 0.248 43 A C 0.281 177.727 177.584 -0.229 0.000 1.082 43 A CA -0.030 51.804 52.037 -0.338 0.000 0.785 43 A CB 0.553 19.431 19.000 -0.204 0.000 1.020 43 A HN 0.575 nan 8.150 nan 0.000 0.489 44 K N 1.188 121.447 120.400 -0.235 0.000 2.531 44 K HA 0.402 4.722 4.320 0.000 0.000 0.265 44 K C -1.585 174.934 176.600 -0.136 0.000 1.045 44 K CA -1.631 54.552 56.287 -0.172 0.000 1.040 44 K CB 0.240 32.624 32.500 -0.194 0.000 1.436 44 K HN 0.375 nan 8.250 nan 0.000 0.571 45 P HA -0.248 nan 4.420 nan 0.000 0.208 45 P C 1.262 178.415 177.300 -0.245 0.000 1.180 45 P CA 1.891 64.848 63.100 -0.240 0.000 0.935 45 P CB 0.057 31.558 31.700 -0.331 0.000 0.785 46 Q N -0.008 119.624 119.800 -0.279 0.000 2.248 46 Q HA -0.139 4.201 4.340 0.000 0.000 0.208 46 Q C 2.285 178.428 176.000 0.239 0.000 0.984 46 Q CA 2.302 58.056 55.803 -0.083 0.000 0.875 46 Q CB -1.320 27.442 28.738 0.040 0.000 0.910 46 Q HN 0.300 nan 8.270 nan 0.000 0.433 47 G N 0.113 108.954 108.800 0.068 0.000 2.476 47 G HA2 -0.335 3.625 3.960 0.000 0.000 0.218 47 G HA3 -0.335 3.625 3.960 0.000 0.000 0.218 47 G C 1.203 176.145 174.900 0.071 0.000 1.164 47 G CA 1.091 46.129 45.100 -0.103 0.000 0.768 47 G HN 0.481 nan 8.290 nan 0.000 0.560 48 Q N -0.791 119.079 119.800 0.116 0.000 2.020 48 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 48 Q C 2.294 178.485 176.000 0.319 0.000 0.974 48 Q CA 0.829 56.746 55.803 0.192 0.000 0.829 48 Q CB -0.592 28.251 28.738 0.174 0.000 0.894 48 Q HN 0.722 nan 8.270 nan 0.000 0.433 49 W N 1.255 122.596 121.300 0.069 0.000 2.289 49 W HA -0.415 4.245 4.660 -0.000 0.000 0.351 49 W C 2.538 179.111 176.519 0.089 0.000 1.450 49 W CA 1.500 58.889 57.345 0.072 0.000 1.372 49 W CB -0.361 29.148 29.460 0.080 0.000 1.074 49 W HN 0.304 nan 8.180 nan 0.000 0.470 50 A N -0.259 122.804 122.820 0.404 0.000 1.842 50 A HA -0.336 3.984 4.320 0.000 0.000 0.217 50 A C 1.534 179.248 177.584 0.216 0.000 1.206 50 A CA 2.567 54.779 52.037 0.291 0.000 0.630 50 A CB -1.522 17.706 19.000 0.380 0.000 0.839 50 A HN 0.444 nan 8.150 nan 0.000 0.447 51 E N 0.026 120.357 120.200 0.217 0.000 2.335 51 E HA -0.349 4.001 4.350 0.000 0.000 0.236 51 E C 1.476 178.157 176.600 0.136 0.000 1.103 51 E CA 2.469 58.981 56.400 0.187 0.000 1.010 51 E CB -0.353 29.461 29.700 0.190 0.000 0.859 51 E HN 0.742 nan 8.360 nan 0.000 0.473 52 D N -0.245 120.226 120.400 0.117 0.000 2.119 52 D HA -0.207 4.433 4.640 0.000 0.000 0.199 52 D C 2.192 178.525 176.300 0.055 0.000 0.987 52 D CA 1.884 55.925 54.000 0.068 0.000 0.858 52 D CB -1.454 39.370 40.800 0.040 0.000 1.008 52 D HN 0.322 nan 8.370 nan 0.000 0.450 53 V N 0.994 120.937 119.914 0.048 0.000 2.243 53 V HA -0.353 3.767 4.120 0.000 0.000 0.258 53 V C 2.168 178.293 176.094 0.052 0.000 1.073 53 V CA 3.425 65.749 62.300 0.040 0.000 1.069 53 V CB -0.958 30.891 31.823 0.043 0.000 0.681 53 V HN 0.319 nan 8.190 nan 0.000 0.457 54 L N -0.750 120.522 121.223 0.082 0.000 2.463 54 L HA 0.808 5.148 4.340 0.000 0.000 0.219 54 L C 1.864 178.775 176.870 0.068 0.000 1.088 54 L CA 1.193 56.081 54.840 0.081 0.000 0.849 54 L CB -0.985 41.144 42.059 0.117 0.000 1.012 54 L HN 0.926 nan 8.230 nan 0.000 0.468 55 G N 1.652 110.498 108.800 0.076 0.000 3.662 55 G HA2 -0.362 3.598 3.960 0.000 0.000 0.251 55 G HA3 -0.362 3.598 3.960 0.000 0.000 0.251 55 G C 0.701 175.645 174.900 0.073 0.000 1.815 55 G CA 0.473 45.600 45.100 0.046 0.000 1.373 55 G HN 0.665 nan 8.290 nan 0.000 0.571 56 N N 0.434 119.172 118.700 0.063 0.000 2.166 56 N HA 0.249 4.989 4.740 0.000 0.000 0.213 56 N C 1.513 177.211 175.510 0.313 0.000 1.222 56 N CA 0.768 53.898 53.050 0.134 0.000 0.900 56 N CB 0.233 38.587 38.487 -0.221 0.000 1.055 56 N HN 0.532 nan 8.380 nan 0.000 0.515 57 K N 0.210 120.743 120.400 0.222 0.000 2.169 57 K HA -0.222 4.098 4.320 0.000 0.000 0.213 57 K C 0.728 177.515 176.600 0.311 0.000 1.050 57 K CA 2.082 58.514 56.287 0.242 0.000 0.935 57 K CB -0.672 31.952 32.500 0.206 0.000 0.722 57 K HN 0.527 nan 8.250 nan 0.000 0.468 58 T N -1.623 113.121 114.554 0.316 0.000 4.096 58 T HA -0.078 4.272 4.350 0.000 0.000 0.241 58 T C 0.374 175.144 174.700 0.117 0.000 0.869 58 T CA -0.214 61.985 62.100 0.164 0.000 0.909 58 T CB -0.372 68.437 68.868 -0.098 0.000 1.260 58 T HN 0.292 nan 8.240 nan 0.000 0.692 59 W N 0.226 121.553 121.300 0.046 0.000 4.482 59 W HA 0.140 4.800 4.660 0.000 0.000 0.479 59 W C 0.814 177.365 176.519 0.053 0.000 3.471 59 W CA 0.167 57.531 57.345 0.032 0.000 1.138 59 W CB -0.085 29.389 29.460 0.025 0.000 2.116 59 W HN 0.270 nan 8.180 nan 0.000 0.349 60 D N 0.801 121.441 120.400 0.399 0.000 2.564 60 D HA -0.282 4.358 4.640 0.000 0.000 0.209 60 D C 1.879 178.276 176.300 0.163 0.000 1.075 60 D CA 2.349 56.488 54.000 0.232 0.000 0.922 60 D CB -0.949 39.954 40.800 0.172 0.000 1.186 60 D HN 0.027 nan 8.370 nan 0.000 0.487 61 R N 0.621 121.208 120.500 0.144 0.000 2.143 61 R HA -0.224 4.116 4.340 0.000 0.000 0.239 61 R C 2.257 178.629 176.300 0.121 0.000 1.126 61 R CA 2.227 58.395 56.100 0.113 0.000 0.927 61 R CB -0.179 30.182 30.300 0.101 0.000 0.860 61 R HN 0.394 nan 8.270 nan 0.000 0.433 62 E N -0.228 120.066 120.200 0.157 0.000 2.007 62 E HA -0.251 4.099 4.350 0.000 0.000 0.203 62 E C 1.996 178.666 176.600 0.116 0.000 1.020 62 E CA 2.053 58.554 56.400 0.169 0.000 0.845 62 E CB -1.268 28.552 29.700 0.200 0.000 0.779 62 E HN 0.569 nan 8.360 nan 0.000 0.466 63 T N -0.079 114.525 114.554 0.084 0.000 2.680 63 T HA -0.296 4.054 4.350 0.000 0.000 0.268 63 T C 2.101 176.854 174.700 0.089 0.000 1.033 63 T CA 1.930 64.067 62.100 0.063 0.000 1.152 63 T CB -0.369 68.527 68.868 0.047 0.000 0.859 63 T HN 0.130 nan 8.240 nan 0.000 0.452 64 R N 1.085 121.642 120.500 0.094 0.000 2.082 64 R HA -0.120 4.220 4.340 0.000 0.000 0.234 64 R C 2.404 178.746 176.300 0.071 0.000 1.136 64 R CA 2.250 58.401 56.100 0.084 0.000 0.935 64 R CB -0.441 29.907 30.300 0.079 0.000 0.842 64 R HN 0.513 nan 8.270 nan 0.000 0.430 65 D N 0.428 120.862 120.400 0.057 0.000 2.117 65 D HA -0.161 4.479 4.640 0.000 0.000 0.197 65 D C 2.000 178.301 176.300 0.002 0.000 0.987 65 D CA 1.012 55.026 54.000 0.022 0.000 0.829 65 D CB -0.296 40.507 40.800 0.005 0.000 0.961 65 D HN 0.248 nan 8.370 nan 0.000 0.460 66 L N 0.689 121.926 121.223 0.023 0.000 2.046 66 L HA -0.156 4.184 4.340 0.000 0.000 0.208 66 L C 2.431 179.336 176.870 0.059 0.000 1.077 66 L CA 1.378 56.228 54.840 0.017 0.000 0.747 66 L CB -0.962 41.146 42.059 0.081 0.000 0.896 66 L HN 0.080 nan 8.230 nan 0.000 0.432 67 T N -0.171 114.473 114.554 0.150 0.000 2.684 67 T HA -0.143 4.207 4.350 0.000 0.000 0.267 67 T C 1.878 176.678 174.700 0.167 0.000 1.036 67 T CA 1.329 63.604 62.100 0.292 0.000 1.148 67 T CB -0.714 68.298 68.868 0.241 0.000 0.863 67 T HN 0.556 nan 8.240 nan 0.000 0.436 68 G N 2.157 111.009 108.800 0.086 0.000 2.545 68 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 68 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 68 G C 1.548 176.444 174.900 -0.007 0.000 1.218 68 G CA 0.914 46.043 45.100 0.049 0.000 0.787 68 G HN 0.484 nan 8.290 nan 0.000 0.571 69 N N 1.080 119.748 118.700 -0.053 0.000 2.192 69 N HA -0.147 4.593 4.740 0.000 0.000 0.188 69 N C 2.342 177.738 175.510 -0.189 0.000 1.013 69 N CA 1.159 54.156 53.050 -0.088 0.000 0.863 69 N CB -0.308 38.111 38.487 -0.112 0.000 0.990 69 N HN 0.369 nan 8.380 nan 0.000 0.430 70 G N 1.959 110.533 108.800 -0.377 0.000 2.552 70 G HA2 -0.251 3.709 3.960 0.000 0.000 0.216 70 G HA3 -0.251 3.709 3.960 0.000 0.000 0.216 70 G C 1.473 176.057 174.900 -0.528 0.000 1.240 70 G CA 0.765 45.251 45.100 -1.024 0.000 0.796 70 G HN 0.293 nan 8.290 nan 0.000 0.568 71 K N 0.434 120.771 120.400 -0.105 0.000 2.173 71 K HA -0.128 4.192 4.320 0.000 0.000 0.207 71 K C 2.084 178.719 176.600 0.058 0.000 1.046 71 K CA 1.444 57.799 56.287 0.113 0.000 0.929 71 K CB -0.135 32.465 32.500 0.165 0.000 0.720 71 K HN 0.228 nan 8.250 nan 0.000 0.453 72 D N 1.078 121.491 120.400 0.022 0.000 2.084 72 D HA -0.134 4.506 4.640 0.000 0.000 0.196 72 D C 1.924 178.276 176.300 0.087 0.000 0.985 72 D CA 0.818 54.863 54.000 0.076 0.000 0.826 72 D CB -0.243 40.597 40.800 0.067 0.000 0.978 72 D HN 0.098 nan 8.370 nan 0.000 0.456 73 L N 0.781 122.019 121.223 0.023 0.000 2.079 73 L HA -0.174 4.166 4.340 0.000 0.000 0.210 73 L C 2.621 179.502 176.870 0.020 0.000 1.081 73 L CA 1.036 55.902 54.840 0.043 0.000 0.752 73 L CB -0.043 42.028 42.059 0.020 0.000 0.896 73 L HN -0.006 nan 8.230 nan 0.000 0.433 74 R N -0.745 119.763 120.500 0.014 0.000 2.134 74 R HA -0.273 4.067 4.340 0.000 0.000 0.248 74 R C 2.183 178.504 176.300 0.035 0.000 1.143 74 R CA 2.271 58.411 56.100 0.066 0.000 0.957 74 R CB -0.368 30.009 30.300 0.128 0.000 0.867 74 R HN 0.403 nan 8.270 nan 0.000 0.441 75 M N -0.903 118.714 119.600 0.029 0.000 2.062 75 M HA -0.139 4.341 4.480 0.000 0.000 0.259 75 M C 2.247 178.375 176.300 -0.286 0.000 1.076 75 M CA 2.067 57.354 55.300 -0.022 0.000 1.122 75 M CB -0.373 32.306 32.600 0.133 0.000 1.312 75 M HN 0.121 nan 8.290 nan 0.000 0.412 76 T N 1.473 115.784 114.554 -0.406 0.000 2.668 76 T HA -0.291 4.059 4.350 0.000 0.000 0.265 76 T C 1.674 176.115 174.700 -0.433 0.000 1.041 76 T CA 1.834 63.487 62.100 -0.745 0.000 1.160 76 T CB -0.703 68.066 68.868 -0.166 0.000 0.857 76 T HN 0.345 nan 8.240 nan 0.000 0.455 77 L N 0.521 121.652 121.223 -0.154 0.000 1.973 77 L HA -0.049 4.291 4.340 0.000 0.000 0.208 77 L C 2.979 179.821 176.870 -0.046 0.000 1.073 77 L CA 1.600 56.419 54.840 -0.035 0.000 0.746 77 L CB -0.927 41.170 42.059 0.063 0.000 0.891 77 L HN 0.353 nan 8.230 nan 0.000 0.433 78 A N -0.653 122.146 122.820 -0.036 0.000 1.985 78 A HA -0.401 3.919 4.320 0.000 0.000 0.223 78 A C 1.963 179.513 177.584 -0.058 0.000 1.189 78 A CA 2.482 54.506 52.037 -0.021 0.000 0.658 78 A CB -1.313 17.683 19.000 -0.007 0.000 0.820 78 A HN 0.770 nan 8.150 nan 0.000 0.464 79 H N -0.352 118.568 119.070 -0.250 0.000 2.352 79 H HA 0.028 4.584 4.556 0.000 0.000 0.299 79 H C 0.611 175.835 175.328 -0.173 0.000 1.097 79 H CA 1.262 57.152 56.048 -0.264 0.000 1.311 79 H CB -0.307 29.104 29.762 -0.584 0.000 1.377 79 H HN 0.514 nan 8.280 nan 0.000 0.504 80 I N 1.869 122.418 120.570 -0.035 0.000 2.775 80 I HA -0.142 4.028 4.170 0.000 0.000 0.290 80 I C 1.192 177.240 176.117 -0.114 0.000 1.203 80 I CA 0.437 61.687 61.300 -0.083 0.000 1.433 80 I CB 0.848 38.762 38.000 -0.143 0.000 1.354 80 I HN 0.400 nan 8.210 nan 0.000 0.579 81 K N 3.945 124.267 120.400 -0.130 0.000 1.992 81 K HA -0.101 4.219 4.320 0.000 0.000 0.210 81 K C 1.062 177.605 176.600 -0.094 0.000 1.036 81 K CA 0.977 57.196 56.287 -0.113 0.000 0.946 81 K CB -0.214 32.221 32.500 -0.108 0.000 0.742 81 K HN 0.786 nan 8.250 nan 0.000 0.442 82 D N 3.062 123.391 120.400 -0.119 0.000 2.886 82 D HA -0.133 4.507 4.640 0.000 0.000 0.226 82 D C -0.642 175.603 176.300 -0.090 0.000 1.117 82 D CA 0.350 54.288 54.000 -0.103 0.000 1.121 82 D CB -0.160 40.562 40.800 -0.130 0.000 1.186 82 D HN 0.126 nan 8.370 nan 0.000 0.440 83 Q N 1.666 121.447 119.800 -0.031 0.000 2.513 83 Q HA 0.086 4.426 4.340 0.000 0.000 0.227 83 Q C 0.104 176.169 176.000 0.109 0.000 1.257 83 Q CA 0.103 55.937 55.803 0.052 0.000 0.915 83 Q CB 0.561 29.361 28.738 0.103 0.000 1.507 83 Q HN 0.313 nan 8.270 nan 0.000 0.543 84 K N 1.356 121.813 120.400 0.094 0.000 2.397 84 K HA -0.010 4.310 4.320 0.000 0.000 0.265 84 K C 0.261 177.052 176.600 0.318 0.000 0.982 84 K CA 0.094 56.478 56.287 0.163 0.000 0.931 84 K CB 0.511 33.090 32.500 0.130 0.000 0.943 84 K HN 0.397 nan 8.250 nan 0.000 0.501 85 E N 0.118 120.443 120.200 0.208 0.000 2.442 85 E HA 0.141 4.491 4.350 0.000 0.000 0.262 85 E C 0.270 176.970 176.600 0.168 0.000 1.004 85 E CA 0.896 57.400 56.400 0.173 0.000 0.928 85 E CB 0.497 30.262 29.700 0.108 0.000 0.937 85 E HN 0.686 nan 8.360 nan 0.000 0.446 86 G N 1.559 110.421 108.800 0.103 0.000 2.384 86 G HA2 -0.149 3.811 3.960 0.000 0.000 0.668 86 G HA3 -0.149 3.811 3.960 0.000 0.000 0.668 86 G C -1.360 173.344 174.900 -0.327 0.000 1.280 86 G CA -0.975 44.082 45.100 -0.071 0.000 0.992 86 G HN 0.455 nan 8.290 nan 0.000 0.512 87 L N 1.350 122.230 121.223 -0.571 0.000 2.276 87 L HA 0.669 5.009 4.340 0.000 0.000 0.286 87 L C 0.107 176.527 176.870 -0.750 0.000 1.061 87 L CA -0.446 53.961 54.840 -0.721 0.000 0.807 87 L CB 0.501 42.078 42.059 -0.803 0.000 1.177 87 L HN 0.780 nan 8.230 nan 0.000 0.429 88 H N 1.413 120.371 119.070 -0.187 0.000 2.894 88 H HA 0.537 5.093 4.556 0.000 0.000 0.368 88 H C -0.655 174.542 175.328 -0.219 0.000 1.181 88 H CA -0.675 55.225 56.048 -0.247 0.000 1.146 88 H CB 2.159 31.778 29.762 -0.237 0.000 1.839 88 H HN 0.586 nan 8.280 nan 0.000 0.557 89 S N 1.331 116.941 115.700 -0.149 0.000 2.599 89 S HA 0.648 5.118 4.470 0.000 0.000 0.287 89 S C -1.735 172.853 174.600 -0.019 0.000 1.105 89 S CA -0.843 57.319 58.200 -0.065 0.000 0.899 89 S CB 1.966 65.133 63.200 -0.056 0.000 1.100 89 S HN 0.449 nan 8.310 nan 0.000 0.482 90 L N 1.436 122.736 121.223 0.127 0.000 2.406 90 L HA 0.624 4.964 4.340 0.000 0.000 0.272 90 L C -1.188 175.850 176.870 0.281 0.000 0.980 90 L CA -0.104 54.906 54.840 0.284 0.000 0.831 90 L CB 1.803 44.052 42.059 0.317 0.000 1.253 90 L HN 0.936 nan 8.230 nan 0.000 0.406 91 Q N 3.076 123.099 119.800 0.371 0.000 2.345 91 Q HA 0.587 4.927 4.340 0.000 0.000 0.268 91 Q C -1.262 174.958 176.000 0.367 0.000 1.054 91 Q CA -0.511 55.469 55.803 0.295 0.000 0.835 91 Q CB 2.527 31.363 28.738 0.162 0.000 1.339 91 Q HN 0.599 nan 8.270 nan 0.000 0.447 92 E N 2.918 123.218 120.200 0.166 0.000 2.235 92 E HA 0.339 4.689 4.350 0.000 0.000 0.252 92 E C -1.336 175.238 176.600 -0.044 0.000 0.886 92 E CA -0.362 55.969 56.400 -0.114 0.000 0.767 92 E CB 0.774 30.409 29.700 -0.107 0.000 1.205 92 E HN 0.574 nan 8.360 nan 0.000 0.421 93 I N 5.023 125.603 120.570 0.018 0.000 2.328 93 I HA 0.344 4.514 4.170 0.000 0.000 0.287 93 I C -0.014 176.109 176.117 0.010 0.000 1.012 93 I CA -0.629 60.732 61.300 0.102 0.000 1.195 93 I CB 1.094 39.242 38.000 0.247 0.000 1.350 93 I HN 0.321 nan 8.210 nan 0.000 0.464 94 R N 5.601 126.121 120.500 0.034 0.000 2.229 94 R HA 0.647 4.987 4.340 0.000 0.000 0.328 94 R C -0.860 175.503 176.300 0.106 0.000 1.009 94 R CA -0.576 55.530 56.100 0.010 0.000 0.864 94 R CB 1.490 31.820 30.300 0.050 0.000 1.085 94 R HN 0.348 nan 8.270 nan 0.000 0.453 95 V N 1.552 121.490 119.914 0.040 0.000 3.046 95 V HA 0.650 4.770 4.120 0.000 0.000 0.316 95 V C -0.317 175.811 176.094 0.056 0.000 1.104 95 V CA -0.916 61.430 62.300 0.077 0.000 1.006 95 V CB 1.951 33.846 31.823 0.119 0.000 1.058 95 V HN 1.060 nan 8.190 nan 0.000 0.440 96 c N 1.065 119.705 118.600 0.066 0.000 3.178 96 c HA 0.740 5.310 4.570 0.000 0.000 0.428 96 c C -1.015 173.121 174.090 0.076 0.000 0.967 96 c CA -0.958 55.406 56.329 0.059 0.000 1.205 96 c CB -0.053 42.495 42.510 0.063 0.000 1.584 96 c HN 0.991 nan 8.230 nan 0.000 0.591 97 E N 1.509 121.767 120.200 0.097 0.000 2.336 97 E HA 0.799 5.149 4.350 0.000 0.000 0.267 97 E C -1.210 175.486 176.600 0.160 0.000 0.906 97 E CA -0.728 55.766 56.400 0.155 0.000 0.781 97 E CB 2.291 32.134 29.700 0.239 0.000 1.261 97 E HN 0.665 nan 8.360 nan 0.000 0.436 98 I N 2.222 122.917 120.570 0.210 0.000 2.437 98 I HA 0.227 4.397 4.170 0.000 0.000 0.279 98 I C -0.171 176.105 176.117 0.264 0.000 1.028 98 I CA -0.418 60.986 61.300 0.172 0.000 1.142 98 I CB 0.573 38.666 38.000 0.156 0.000 1.266 98 I HN 0.435 nan 8.210 nan 0.000 0.461 99 H N 4.732 123.815 119.070 0.022 0.000 2.660 99 H HA 0.140 4.696 4.556 0.000 0.000 0.374 99 H C 0.596 175.928 175.328 0.007 0.000 1.291 99 H CA -0.863 55.187 56.048 0.002 0.000 1.437 99 H CB 1.383 31.143 29.762 -0.003 0.000 1.509 99 H HN 0.516 nan 8.280 nan 0.000 0.614 100 E N 0.951 121.220 120.200 0.114 0.000 2.097 100 E HA -0.209 4.141 4.350 0.000 0.000 0.196 100 E C 1.299 177.938 176.600 0.066 0.000 1.000 100 E CA 0.951 57.384 56.400 0.055 0.000 0.804 100 E CB -0.260 29.447 29.700 0.013 0.000 0.740 100 E HN 0.606 nan 8.360 nan 0.000 0.454 101 D N 0.725 121.178 120.400 0.087 0.000 2.280 101 D HA -0.183 4.457 4.640 0.000 0.000 0.206 101 D C 0.545 176.870 176.300 0.041 0.000 0.988 101 D CA 0.682 54.720 54.000 0.062 0.000 0.886 101 D CB -0.139 40.703 40.800 0.071 0.000 0.914 101 D HN 0.182 nan 8.370 nan 0.000 0.473 102 N N -1.443 117.289 118.700 0.052 0.000 2.965 102 N HA -0.176 4.564 4.740 0.000 0.000 0.232 102 N C -0.129 175.385 175.510 0.006 0.000 0.913 102 N CA 0.975 54.046 53.050 0.035 0.000 0.981 102 N CB -1.408 37.092 38.487 0.021 0.000 1.077 102 N HN 0.359 nan 8.380 nan 0.000 0.589 103 S N 0.242 115.935 115.700 -0.013 0.000 2.603 103 S HA 0.544 5.014 4.470 0.000 0.000 0.268 103 S C 0.640 175.146 174.600 -0.158 0.000 1.317 103 S CA 0.479 58.632 58.200 -0.079 0.000 1.012 103 S CB 2.291 65.433 63.200 -0.096 0.000 0.926 103 S HN 0.325 nan 8.310 nan 0.000 0.539 104 T N -0.411 114.040 114.554 -0.173 0.000 2.940 104 T HA 0.753 5.103 4.350 0.000 0.000 0.288 104 T C -0.893 173.666 174.700 -0.234 0.000 1.045 104 T CA -1.095 60.897 62.100 -0.180 0.000 1.018 104 T CB 1.106 69.923 68.868 -0.084 0.000 1.151 104 T HN 0.793 nan 8.240 nan 0.000 0.529 105 R N 0.579 120.976 120.500 -0.171 0.000 2.536 105 R HA 0.595 4.935 4.340 0.000 0.000 0.269 105 R C -1.729 174.546 176.300 -0.041 0.000 1.113 105 R CA -0.746 55.285 56.100 -0.114 0.000 0.948 105 R CB 1.961 32.193 30.300 -0.114 0.000 1.237 105 R HN 0.769 nan 8.270 nan 0.000 0.441 106 S N 1.342 117.015 115.700 -0.045 0.000 2.720 106 S HA 0.533 5.003 4.470 0.000 0.000 0.278 106 S C -0.795 173.756 174.600 -0.082 0.000 1.172 106 S CA -0.352 57.825 58.200 -0.038 0.000 1.019 106 S CB 1.070 64.251 63.200 -0.032 0.000 1.049 106 S HN 0.670 nan 8.310 nan 0.000 0.483 107 S N 3.441 119.077 115.700 -0.107 0.000 2.823 107 S HA 0.837 5.307 4.470 0.000 0.000 0.316 107 S C -1.029 173.356 174.600 -0.359 0.000 1.116 107 S CA -0.803 57.255 58.200 -0.237 0.000 0.911 107 S CB 1.649 64.706 63.200 -0.239 0.000 1.276 107 S HN 0.954 nan 8.310 nan 0.000 0.565 108 Q N 0.127 119.557 119.800 -0.618 0.000 2.327 108 Q HA 0.425 4.765 4.340 0.000 0.000 0.265 108 Q C -2.280 173.217 176.000 -0.838 0.000 0.993 108 Q CA -0.563 54.871 55.803 -0.615 0.000 0.885 108 Q CB 1.148 29.672 28.738 -0.357 0.000 1.379 108 Q HN 0.944 nan 8.270 nan 0.000 0.408 109 H N 2.251 121.102 119.070 -0.365 0.000 2.572 109 H HA 0.622 5.178 4.556 0.000 0.000 0.359 109 H C -1.416 173.501 175.328 -0.684 0.000 1.134 109 H CA -0.514 55.273 56.048 -0.435 0.000 1.187 109 H CB 1.469 31.066 29.762 -0.276 0.000 1.597 109 H HN 0.423 nan 8.280 nan 0.000 0.524 110 F N 1.979 121.720 119.950 -0.348 0.000 2.469 110 F HA 0.428 4.955 4.527 0.000 0.000 0.332 110 F C -0.865 174.645 175.800 -0.485 0.000 1.103 110 F CA -0.732 57.073 58.000 -0.325 0.000 0.979 110 F CB 1.032 39.731 39.000 -0.502 0.000 1.137 110 F HN 0.438 nan 8.300 nan 0.000 0.463 111 Y N 1.584 122.142 120.300 0.429 0.000 2.477 111 Y HA 0.420 4.970 4.550 0.000 0.000 0.347 111 Y C -1.257 175.018 175.900 0.624 0.000 0.981 111 Y CA -1.559 56.858 58.100 0.527 0.000 1.033 111 Y CB 1.370 39.985 38.460 0.259 0.000 1.245 111 Y HN 0.473 nan 8.280 nan 0.000 0.455 112 Y N 3.339 123.952 120.300 0.522 0.000 2.334 112 Y HA 0.369 4.919 4.550 0.000 0.000 0.336 112 Y C -0.079 175.907 175.900 0.144 0.000 0.960 112 Y CA -1.228 56.977 58.100 0.174 0.000 1.164 112 Y CB 0.664 39.018 38.460 -0.176 0.000 1.155 112 Y HN 0.790 nan 8.280 nan 0.000 0.478 113 D N 4.418 124.648 120.400 -0.283 0.000 2.837 113 D HA -0.203 4.437 4.640 0.000 0.000 0.230 113 D C 1.215 177.510 176.300 -0.007 0.000 1.152 113 D CA 1.889 55.772 54.000 -0.195 0.000 0.736 113 D CB -1.158 39.497 40.800 -0.242 0.000 1.084 113 D HN 1.159 nan 8.370 nan 0.000 0.429 114 G N -0.528 108.320 108.800 0.081 0.000 2.241 114 G HA2 -0.340 3.620 3.960 0.000 0.000 0.244 114 G HA3 -0.340 3.620 3.960 0.000 0.000 0.244 114 G C 0.137 175.187 174.900 0.249 0.000 0.998 114 G CA 0.299 45.454 45.100 0.091 0.000 0.621 114 G HN 0.473 nan 8.290 nan 0.000 0.519 115 E N 0.541 120.927 120.200 0.311 0.000 2.259 115 E HA 0.454 4.804 4.350 0.000 0.000 0.281 115 E C 0.160 177.051 176.600 0.486 0.000 1.037 115 E CA -0.758 55.851 56.400 0.349 0.000 0.854 115 E CB 1.138 30.994 29.700 0.260 0.000 1.051 115 E HN 0.333 nan 8.360 nan 0.000 0.409 116 L N 5.328 126.774 121.223 0.371 0.000 2.410 116 L HA 0.081 4.421 4.340 0.000 0.000 0.273 116 L C -0.157 176.778 176.870 0.109 0.000 1.144 116 L CA 0.638 55.445 54.840 -0.055 0.000 0.863 116 L CB 0.079 42.022 42.059 -0.194 0.000 1.140 116 L HN 0.611 nan 8.230 nan 0.000 0.463 117 F N 4.507 124.435 119.950 -0.036 0.000 2.831 117 F HA 0.563 5.090 4.527 -0.000 0.000 0.334 117 F C -0.827 174.991 175.800 0.029 0.000 1.071 117 F CA -0.718 57.292 58.000 0.017 0.000 1.172 117 F CB 0.209 39.231 39.000 0.036 0.000 1.054 117 F HN 0.360 nan 8.300 nan 0.000 0.572 118 L N 1.185 122.050 121.223 -0.598 0.000 2.611 118 L HA 0.731 5.071 4.340 0.000 0.000 0.260 118 L C -1.469 175.349 176.870 -0.087 0.000 0.924 118 L CA -0.560 54.099 54.840 -0.302 0.000 0.901 118 L CB 1.962 43.778 42.059 -0.405 0.000 1.369 118 L HN 0.130 nan 8.230 nan 0.000 0.415 119 S N 3.270 119.046 115.700 0.128 0.000 2.627 119 S HA 0.927 5.397 4.470 0.000 0.000 0.283 119 S C -1.417 173.303 174.600 0.200 0.000 1.127 119 S CA -0.747 57.560 58.200 0.179 0.000 0.863 119 S CB 2.042 65.422 63.200 0.300 0.000 1.121 119 S HN 0.817 nan 8.310 nan 0.000 0.479 120 Q N 0.198 119.979 119.800 -0.031 0.000 2.353 120 Q HA 0.414 4.754 4.340 0.000 0.000 0.275 120 Q C -1.784 174.042 176.000 -0.292 0.000 1.029 120 Q CA -0.635 55.011 55.803 -0.263 0.000 0.848 120 Q CB 1.253 29.503 28.738 -0.813 0.000 1.390 120 Q HN 0.695 nan 8.270 nan 0.000 0.401 121 N N 3.870 122.412 118.700 -0.263 0.000 2.508 121 N HA 0.145 4.885 4.740 0.000 0.000 0.253 121 N C 0.678 176.050 175.510 -0.230 0.000 1.145 121 N CA -0.127 52.806 53.050 -0.194 0.000 0.973 121 N CB 0.380 38.786 38.487 -0.135 0.000 1.305 121 N HN 0.734 nan 8.380 nan 0.000 0.506 122 L N 1.539 122.632 121.223 -0.217 0.000 2.137 122 L HA -0.258 4.082 4.340 0.000 0.000 0.213 122 L C 2.082 178.864 176.870 -0.147 0.000 1.085 122 L CA 1.464 56.190 54.840 -0.189 0.000 0.760 122 L CB -0.305 41.670 42.059 -0.141 0.000 0.893 122 L HN 0.668 nan 8.230 nan 0.000 0.434 123 E N -0.369 119.757 120.200 -0.122 0.000 2.028 123 E HA -0.184 4.166 4.350 0.000 0.000 0.191 123 E C 2.036 178.576 176.600 -0.100 0.000 0.988 123 E CA 1.924 58.266 56.400 -0.096 0.000 0.799 123 E CB 0.097 29.748 29.700 -0.082 0.000 0.755 123 E HN 0.488 nan 8.360 nan 0.000 0.447 124 T N -1.969 112.518 114.554 -0.111 0.000 3.060 124 T HA 0.091 4.441 4.350 0.000 0.000 0.249 124 T C 0.238 174.850 174.700 -0.147 0.000 1.079 124 T CA -0.097 61.940 62.100 -0.105 0.000 1.013 124 T CB 0.097 68.914 68.868 -0.084 0.000 0.975 124 T HN 0.048 nan 8.240 nan 0.000 0.518 125 K N 1.306 121.576 120.400 -0.218 0.000 3.071 125 K HA -0.175 4.145 4.320 0.000 0.000 0.265 125 K C -0.223 176.121 176.600 -0.426 0.000 1.060 125 K CA 0.737 56.811 56.287 -0.354 0.000 0.767 125 K CB -2.028 30.314 32.500 -0.263 0.000 1.241 125 K HN 0.799 nan 8.250 nan 0.000 0.486 126 E N 0.511 120.518 120.200 -0.321 0.000 2.200 126 E HA 0.237 4.587 4.350 0.000 0.000 0.283 126 E C -0.541 175.925 176.600 -0.224 0.000 1.015 126 E CA -0.667 55.608 56.400 -0.208 0.000 0.819 126 E CB 0.586 30.235 29.700 -0.085 0.000 1.081 126 E HN 0.158 nan 8.360 nan 0.000 0.397 127 W N 2.554 123.853 121.300 -0.000 0.000 2.303 127 W HA 0.307 4.967 4.660 -0.000 0.000 0.334 127 W C -0.173 176.347 176.519 0.002 0.000 1.197 127 W CA -0.236 57.109 57.345 0.001 0.000 1.262 127 W CB 1.598 31.058 29.460 -0.001 0.000 1.153 127 W HN 0.361 nan 8.180 nan 0.000 0.596 128 T N 0.985 115.706 114.554 0.279 0.000 3.193 128 T HA 0.476 4.826 4.350 0.000 0.000 0.332 128 T C -0.896 173.871 174.700 0.111 0.000 1.208 128 T CA -0.943 61.247 62.100 0.151 0.000 1.080 128 T CB 1.079 70.007 68.868 0.099 0.000 1.180 128 T HN 0.268 nan 8.240 nan 0.000 0.469 129 M N 2.903 122.551 119.600 0.080 0.000 2.336 129 M HA 0.495 4.975 4.480 0.000 0.000 0.342 129 M C -2.036 174.292 176.300 0.047 0.000 1.128 129 M CA -1.796 53.539 55.300 0.060 0.000 1.016 129 M CB 1.236 33.873 32.600 0.063 0.000 1.665 129 M HN 0.491 nan 8.290 nan 0.000 0.445 130 P HA -0.075 nan 4.420 nan 0.000 0.302 130 P C 0.130 177.450 177.300 0.035 0.000 1.301 130 P CA -0.139 62.979 63.100 0.030 0.000 0.770 130 P CB 0.212 31.931 31.700 0.031 0.000 1.458 131 Q N -0.631 119.189 119.800 0.032 0.000 2.482 131 Q HA 0.007 4.347 4.340 0.000 0.000 0.209 131 Q C 0.399 176.419 176.000 0.033 0.000 0.961 131 Q CA 0.514 56.335 55.803 0.029 0.000 0.945 131 Q CB -0.369 28.384 28.738 0.025 0.000 1.012 131 Q HN 0.392 nan 8.270 nan 0.000 0.515 132 S N -0.406 115.319 115.700 0.042 0.000 2.747 132 S HA 0.701 5.171 4.470 0.000 0.000 0.300 132 S C -0.460 174.166 174.600 0.043 0.000 1.121 132 S CA -0.626 57.600 58.200 0.043 0.000 0.995 132 S CB 2.169 65.401 63.200 0.054 0.000 1.113 132 S HN 0.102 nan 8.310 nan 0.000 0.547 133 S N 0.063 115.784 115.700 0.036 0.000 2.616 133 S HA 0.614 5.084 4.470 0.000 0.000 0.276 133 S C -0.312 174.298 174.600 0.017 0.000 1.159 133 S CA -0.693 57.525 58.200 0.030 0.000 1.000 133 S CB 1.002 64.216 63.200 0.023 0.000 1.117 133 S HN 0.815 nan 8.310 nan 0.000 0.464 134 R N 0.655 121.162 120.500 0.012 0.000 2.517 134 R HA -0.033 4.308 4.340 0.000 0.000 0.054 134 R C 0.805 177.089 176.300 -0.027 0.000 0.506 134 R CA 0.739 56.833 56.100 -0.010 0.000 0.918 134 R CB -1.182 29.112 30.300 -0.011 0.000 0.837 134 R HN 0.557 nan 8.270 nan 0.000 0.584 135 A N 0.725 123.547 122.820 0.003 0.000 2.218 135 A HA 0.022 4.342 4.320 0.000 0.000 0.209 135 A C 1.771 179.371 177.584 0.028 0.000 1.168 135 A CA 0.365 52.405 52.037 0.004 0.000 0.804 135 A CB -0.015 19.055 19.000 0.116 0.000 0.834 135 A HN 0.287 nan 8.150 nan 0.000 0.482 136 Q N 0.042 119.853 119.800 0.018 0.000 2.014 136 Q HA -0.225 4.115 4.340 0.000 0.000 0.207 136 Q C 2.369 178.356 176.000 -0.023 0.000 0.993 136 Q CA 2.595 58.404 55.803 0.010 0.000 0.850 136 Q CB -0.696 28.040 28.738 -0.004 0.000 0.916 136 Q HN 0.865 nan 8.270 nan 0.000 0.417 137 T N 0.370 114.891 114.554 -0.056 0.000 2.665 137 T HA -0.214 4.136 4.350 0.000 0.000 0.268 137 T C 1.886 176.516 174.700 -0.117 0.000 1.035 137 T CA 1.172 63.222 62.100 -0.083 0.000 1.151 137 T CB -0.654 68.156 68.868 -0.098 0.000 0.862 137 T HN 0.182 nan 8.240 nan 0.000 0.438 138 L N 1.097 122.209 121.223 -0.185 0.000 1.990 138 L HA -0.153 4.187 4.340 0.000 0.000 0.213 138 L C 3.242 180.060 176.870 -0.087 0.000 1.072 138 L CA 1.929 56.570 54.840 -0.332 0.000 0.755 138 L CB -1.023 40.617 42.059 -0.698 0.000 0.889 138 L HN 0.469 nan 8.230 nan 0.000 0.432 139 A N -0.600 122.311 122.820 0.151 0.000 1.892 139 A HA -0.332 3.988 4.320 0.000 0.000 0.218 139 A C 2.242 179.797 177.584 -0.048 0.000 1.188 139 A CA 2.365 54.531 52.037 0.214 0.000 0.631 139 A CB -0.611 18.467 19.000 0.130 0.000 0.822 139 A HN 0.483 nan 8.150 nan 0.000 0.447 140 M N -0.679 118.876 119.600 -0.076 0.000 2.065 140 M HA -0.217 4.263 4.480 0.000 0.000 0.259 140 M C 2.084 178.321 176.300 -0.105 0.000 1.069 140 M CA 2.037 57.267 55.300 -0.117 0.000 1.110 140 M CB -0.539 32.013 32.600 -0.080 0.000 1.328 140 M HN 0.626 nan 8.290 nan 0.000 0.405 141 N N -0.552 118.107 118.700 -0.069 0.000 2.020 141 N HA -0.248 4.492 4.740 0.000 0.000 0.200 141 N C 1.470 176.947 175.510 -0.056 0.000 1.054 141 N CA 2.155 55.192 53.050 -0.021 0.000 0.874 141 N CB -0.356 38.097 38.487 -0.057 0.000 1.075 141 N HN 0.140 nan 8.380 nan 0.000 0.446 142 V N 1.397 121.255 119.914 -0.092 0.000 2.231 142 V HA -0.293 3.827 4.120 0.000 0.000 0.248 142 V C 2.366 178.320 176.094 -0.234 0.000 1.054 142 V CA 1.704 63.906 62.300 -0.164 0.000 1.015 142 V CB -0.802 30.927 31.823 -0.156 0.000 0.638 142 V HN 0.341 nan 8.190 nan 0.000 0.444 143 R N 0.166 120.453 120.500 -0.355 0.000 2.154 143 R HA -0.244 4.096 4.340 0.000 0.000 0.236 143 R C 2.329 178.447 176.300 -0.304 0.000 1.121 143 R CA 2.351 58.132 56.100 -0.532 0.000 0.915 143 R CB -0.967 28.936 30.300 -0.661 0.000 0.856 143 R HN 0.587 nan 8.270 nan 0.000 0.431 144 N N 0.380 118.956 118.700 -0.207 0.000 2.011 144 N HA -0.235 4.505 4.740 0.000 0.000 0.199 144 N C 1.640 177.073 175.510 -0.129 0.000 1.047 144 N CA 1.732 54.708 53.050 -0.122 0.000 0.863 144 N CB -0.856 37.603 38.487 -0.045 0.000 1.056 144 N HN 0.196 nan 8.380 nan 0.000 0.427 145 F N 1.721 121.465 119.950 -0.342 0.000 2.043 145 F HA -0.242 4.285 4.527 0.000 0.000 0.297 145 F C 2.280 177.912 175.800 -0.281 0.000 1.118 145 F CA 1.398 59.090 58.000 -0.514 0.000 1.202 145 F CB -0.761 37.550 39.000 -1.149 0.000 0.965 145 F HN 0.006 nan 8.300 nan 0.000 0.482 146 L N 0.723 121.793 121.223 -0.255 0.000 2.010 146 L HA -0.344 3.996 4.340 0.000 0.000 0.219 146 L C 2.936 179.632 176.870 -0.290 0.000 1.077 146 L CA 2.867 57.547 54.840 -0.266 0.000 0.773 146 L CB -1.505 40.530 42.059 -0.039 0.000 0.892 146 L HN 0.359 nan 8.230 nan 0.000 0.436 147 K N 0.027 120.315 120.400 -0.186 0.000 1.978 147 K HA -0.211 4.109 4.320 0.000 0.000 0.214 147 K C 2.207 178.695 176.600 -0.187 0.000 1.049 147 K CA 2.365 58.577 56.287 -0.124 0.000 0.939 147 K CB -1.782 30.672 32.500 -0.076 0.000 0.721 147 K HN 0.469 nan 8.250 nan 0.000 0.441 148 E N 0.299 120.368 120.200 -0.218 0.000 2.119 148 E HA -0.350 4.000 4.350 0.000 0.000 0.221 148 E C 2.293 178.740 176.600 -0.255 0.000 1.062 148 E CA 3.371 59.649 56.400 -0.202 0.000 0.894 148 E CB -2.123 27.472 29.700 -0.175 0.000 0.785 148 E HN 0.945 nan 8.360 nan 0.000 0.472 149 D N -0.051 120.066 120.400 -0.473 0.000 2.271 149 D HA 0.140 4.780 4.640 0.000 0.000 0.207 149 D C 2.300 178.476 176.300 -0.208 0.000 0.983 149 D CA 2.926 56.694 54.000 -0.387 0.000 0.878 149 D CB -0.685 39.749 40.800 -0.609 0.000 0.920 149 D HN 0.941 nan 8.370 nan 0.000 0.479 150 A N -0.811 121.900 122.820 -0.180 0.000 1.969 150 A HA 0.404 4.724 4.320 0.000 0.000 0.218 150 A C 2.137 179.678 177.584 -0.072 0.000 1.169 150 A CA 2.138 54.116 52.037 -0.098 0.000 0.635 150 A CB -0.747 18.210 19.000 -0.071 0.000 0.810 150 A HN 1.019 nan 8.150 nan 0.000 0.445 163 D N 0.625 121.029 120.400 0.007 0.000 2.182 163 D HA -0.137 4.503 4.640 0.000 0.000 0.201 163 D C 1.954 178.297 176.300 0.073 0.000 0.986 163 D CA 1.740 55.751 54.000 0.019 0.000 0.847 163 D CB -0.281 40.514 40.800 -0.009 0.000 0.942 163 D HN 0.531 nan 8.370 nan 0.000 0.467 164 c N 0.080 118.741 118.600 0.103 0.000 2.548 164 c HA -0.089 4.481 4.570 0.000 0.000 0.284 164 c C 2.892 177.072 174.090 0.149 0.000 1.252 164 c CA 0.466 56.929 56.329 0.224 0.000 1.725 164 c CB -1.271 41.373 42.510 0.222 0.000 2.098 164 c HN 0.278 nan 8.230 nan 0.000 0.471 165 L N 0.909 122.181 121.223 0.083 0.000 2.043 165 L HA -0.215 4.125 4.340 0.000 0.000 0.212 165 L C 2.874 179.761 176.870 0.029 0.000 1.075 165 L CA 2.267 57.137 54.840 0.050 0.000 0.752 165 L CB -0.925 41.148 42.059 0.023 0.000 0.891 165 L HN 0.513 nan 8.230 nan 0.000 0.432 166 Q N -0.236 119.576 119.800 0.020 0.000 2.029 166 Q HA -0.271 4.069 4.340 0.000 0.000 0.209 166 Q C 2.258 178.235 176.000 -0.038 0.000 0.999 166 Q CA 2.110 57.908 55.803 -0.008 0.000 0.857 166 Q CB -0.029 28.706 28.738 -0.004 0.000 0.926 166 Q HN 0.372 nan 8.270 nan 0.000 0.415 167 E N 0.104 120.295 120.200 -0.016 0.000 2.038 167 E HA -0.203 4.147 4.350 0.000 0.000 0.195 167 E C 2.069 178.593 176.600 -0.127 0.000 1.000 167 E CA 0.917 57.245 56.400 -0.120 0.000 0.803 167 E CB -0.613 29.151 29.700 0.106 0.000 0.750 167 E HN 0.408 nan 8.360 nan 0.000 0.448 168 L N 1.011 122.284 121.223 0.084 0.000 1.978 168 L HA -0.286 4.054 4.340 0.000 0.000 0.218 168 L C 2.691 179.586 176.870 0.041 0.000 1.075 168 L CA 1.788 56.710 54.840 0.136 0.000 0.767 168 L CB -0.323 41.791 42.059 0.092 0.000 0.890 168 L HN 0.176 nan 8.230 nan 0.000 0.434 169 R N -0.927 119.569 120.500 -0.006 0.000 2.133 169 R HA -0.264 4.076 4.340 0.000 0.000 0.245 169 R C 2.291 178.559 176.300 -0.053 0.000 1.137 169 R CA 1.642 57.722 56.100 -0.032 0.000 0.947 169 R CB -0.725 29.558 30.300 -0.029 0.000 0.865 169 R HN 0.428 nan 8.270 nan 0.000 0.437 170 R N 0.496 120.933 120.500 -0.105 0.000 2.196 170 R HA -0.238 4.102 4.340 0.000 0.000 0.227 170 R C 2.299 178.542 176.300 -0.094 0.000 1.108 170 R CA 2.343 58.351 56.100 -0.153 0.000 0.884 170 R CB -0.819 29.299 30.300 -0.303 0.000 0.839 170 R HN 0.223 nan 8.270 nan 0.000 0.431 171 Y N 1.078 121.376 120.300 -0.003 0.000 2.108 171 Y HA -0.324 4.226 4.550 0.000 0.000 0.274 171 Y C 2.488 178.356 175.900 -0.054 0.000 1.229 171 Y CA 1.817 59.902 58.100 -0.025 0.000 1.129 171 Y CB -0.952 37.446 38.460 -0.103 0.000 0.946 171 Y HN 0.189 nan 8.280 nan 0.000 0.509 172 L N -0.011 121.255 121.223 0.072 0.000 1.933 172 L HA -0.322 4.018 4.340 0.000 0.000 0.220 172 L C 2.369 179.225 176.870 -0.023 0.000 1.078 172 L CA 2.110 56.924 54.840 -0.043 0.000 0.773 172 L CB -0.611 41.370 42.059 -0.131 0.000 0.890 172 L HN 0.230 nan 8.230 nan 0.000 0.434 173 K N -0.167 120.219 120.400 -0.024 0.000 2.211 173 K HA -0.131 4.189 4.320 0.000 0.000 0.204 173 K C 1.772 178.375 176.600 0.004 0.000 1.047 173 K CA 1.609 57.888 56.287 -0.015 0.000 0.935 173 K CB -0.293 32.194 32.500 -0.020 0.000 0.728 173 K HN 0.402 nan 8.250 nan 0.000 0.452 174 S N -0.378 115.336 115.700 0.023 0.000 2.593 174 S HA 0.187 4.657 4.470 0.000 0.000 0.217 174 S C 1.419 176.054 174.600 0.059 0.000 0.966 174 S CA 0.082 58.308 58.200 0.044 0.000 0.914 174 S CB 0.340 63.578 63.200 0.063 0.000 0.776 174 S HN 0.481 nan 8.310 nan 0.000 0.523 175 G N 0.886 109.714 108.800 0.047 0.000 2.179 175 G HA2 -0.324 3.636 3.960 0.000 0.000 0.260 175 G HA3 -0.324 3.636 3.960 0.000 0.000 0.260 175 G C 0.734 175.675 174.900 0.069 0.000 0.977 175 G CA 0.230 45.354 45.100 0.041 0.000 0.641 175 G HN 0.555 nan 8.290 nan 0.000 0.533 176 V N -0.433 119.553 119.914 0.120 0.000 2.469 176 V HA -0.042 4.078 4.120 0.000 0.000 0.251 176 V C 1.526 177.682 176.094 0.103 0.000 1.064 176 V CA 1.962 64.356 62.300 0.157 0.000 1.066 176 V CB -0.285 31.677 31.823 0.232 0.000 0.667 176 V HN 0.580 nan 8.190 nan 0.000 0.461 177 V N 0.498 120.446 119.914 0.058 0.000 2.487 177 V HA 0.394 4.514 4.120 0.000 0.000 0.298 177 V C -0.292 175.830 176.094 0.048 0.000 1.028 177 V CA -0.694 61.642 62.300 0.059 0.000 0.860 177 V CB 1.832 33.665 31.823 0.015 0.000 0.991 177 V HN 0.144 nan 8.190 nan 0.000 0.427 178 L N 5.347 126.608 121.223 0.064 0.000 2.401 178 L HA 0.340 4.680 4.340 0.000 0.000 0.283 178 L C 0.837 177.745 176.870 0.063 0.000 1.151 178 L CA -0.299 54.562 54.840 0.034 0.000 0.942 178 L CB -0.238 41.821 42.059 -0.001 0.000 1.283 178 L HN 0.593 nan 8.230 nan 0.000 0.442 179 R N 3.462 123.993 120.500 0.053 0.000 2.583 179 R HA 0.038 4.378 4.340 0.000 0.000 0.274 179 R C 0.226 176.580 176.300 0.090 0.000 0.998 179 R CA 0.309 56.461 56.100 0.087 0.000 1.081 179 R CB 0.445 30.775 30.300 0.050 0.000 0.940 179 R HN 0.534 nan 8.270 nan 0.000 0.413 180 R N 1.791 122.368 120.500 0.129 0.000 3.026 180 R HA 0.204 4.544 4.340 0.000 0.000 0.317 180 R C -0.750 175.687 176.300 0.229 0.000 1.278 180 R CA -0.135 56.053 56.100 0.148 0.000 1.407 180 R CB 0.978 31.370 30.300 0.154 0.000 1.368 180 R HN 0.567 nan 8.270 nan 0.000 0.612 181 T N -0.796 113.889 114.554 0.217 0.000 3.295 181 T HA 0.262 4.612 4.350 0.000 0.000 0.331 181 T C -0.685 174.167 174.700 0.252 0.000 1.142 181 T CA -0.573 61.679 62.100 0.253 0.000 1.078 181 T CB 2.424 71.378 68.868 0.144 0.000 1.150 181 T HN -0.113 nan 8.240 nan 0.000 0.465 182 V N 4.249 124.370 119.914 0.346 0.000 2.483 182 V HA 0.525 4.645 4.120 0.000 0.000 0.297 182 V C -2.337 173.925 176.094 0.280 0.000 1.027 182 V CA -2.226 60.233 62.300 0.264 0.000 0.855 182 V CB 1.877 33.838 31.823 0.230 0.000 0.995 182 V HN 0.696 nan 8.190 nan 0.000 0.424 183 P HA 0.267 nan 4.420 nan 0.000 0.271 183 P C -2.681 174.668 177.300 0.081 0.000 1.218 183 P CA -1.265 61.913 63.100 0.131 0.000 0.780 183 P CB 0.365 32.122 31.700 0.095 0.000 0.901 184 P HA 0.334 nan 4.420 nan 0.000 0.278 184 P C -0.450 176.850 177.300 0.001 0.000 1.266 184 P CA -0.316 62.793 63.100 0.016 0.000 0.807 184 P CB 0.891 32.391 31.700 -0.334 0.000 1.094 185 M N 1.180 120.800 119.600 0.033 0.000 2.114 185 M HA 0.269 4.749 4.480 0.000 0.000 0.332 185 M C -0.687 175.575 176.300 -0.063 0.000 1.014 185 M CA -0.832 54.470 55.300 0.003 0.000 0.956 185 M CB 1.675 34.296 32.600 0.034 0.000 1.551 185 M HN 0.051 nan 8.290 nan 0.000 0.427 186 V N 4.047 123.865 119.914 -0.160 0.000 2.539 186 V HA 0.451 4.571 4.120 0.000 0.000 0.292 186 V C -0.349 175.589 176.094 -0.260 0.000 1.045 186 V CA -0.593 61.496 62.300 -0.351 0.000 0.945 186 V CB 1.691 32.971 31.823 -0.905 0.000 0.993 186 V HN 0.833 nan 8.190 nan 0.000 0.464 187 N N 1.724 120.308 118.700 -0.194 0.000 2.542 187 N HA 0.449 5.189 4.740 0.000 0.000 0.288 187 N C -1.155 174.334 175.510 -0.035 0.000 1.115 187 N CA -0.323 52.682 53.050 -0.076 0.000 0.924 187 N CB 2.045 40.517 38.487 -0.024 0.000 1.526 187 N HN 0.447 nan 8.380 nan 0.000 0.515 188 V N 1.550 121.476 119.914 0.019 0.000 2.498 188 V HA 0.652 4.772 4.120 0.000 0.000 0.279 188 V C 0.453 176.606 176.094 0.099 0.000 1.048 188 V CA -0.248 62.119 62.300 0.112 0.000 0.967 188 V CB 1.117 33.066 31.823 0.210 0.000 0.988 188 V HN 0.787 nan 8.190 nan 0.000 0.473 189 T N 3.261 117.874 114.554 0.098 0.000 2.909 189 T HA 0.682 5.032 4.350 0.000 0.000 0.299 189 T C -0.768 173.945 174.700 0.022 0.000 1.073 189 T CA -1.115 61.010 62.100 0.041 0.000 0.999 189 T CB 2.016 70.884 68.868 0.001 0.000 1.098 189 T HN 0.681 nan 8.240 nan 0.000 0.477 190 R N 1.653 122.147 120.500 -0.011 0.000 2.589 190 R HA 0.663 5.003 4.340 0.000 0.000 0.293 190 R C -0.906 175.358 176.300 -0.059 0.000 0.963 190 R CA -0.999 55.073 56.100 -0.047 0.000 0.905 190 R CB 1.591 31.861 30.300 -0.050 0.000 1.144 190 R HN 0.618 nan 8.270 nan 0.000 0.459 191 S N 2.943 118.595 115.700 -0.080 0.000 2.665 191 S HA 0.051 4.521 4.470 0.000 0.000 0.230 191 S C -0.337 174.220 174.600 -0.072 0.000 1.326 191 S CA -0.817 57.337 58.200 -0.077 0.000 1.055 191 S CB 0.223 63.369 63.200 -0.090 0.000 1.178 191 S HN 0.451 nan 8.310 nan 0.000 0.489 192 E N 1.692 121.857 120.200 -0.059 0.000 3.595 192 E HA -0.033 4.317 4.350 0.000 0.000 0.289 192 E C 0.108 176.674 176.600 -0.056 0.000 0.821 192 E CA 0.508 56.877 56.400 -0.053 0.000 0.990 192 E CB -0.138 29.537 29.700 -0.041 0.000 0.947 192 E HN 0.636 nan 8.360 nan 0.000 0.547 193 A N 2.430 125.216 122.820 -0.057 0.000 2.593 193 A HA 0.578 4.898 4.320 0.000 0.000 0.290 193 A C 0.494 178.049 177.584 -0.049 0.000 1.126 193 A CA -0.097 51.906 52.037 -0.056 0.000 0.695 193 A CB 1.278 20.235 19.000 -0.071 0.000 1.290 193 A HN 0.534 nan 8.150 nan 0.000 0.414 194 S N 0.297 115.971 115.700 -0.044 0.000 2.479 194 S HA 0.083 4.553 4.470 0.000 0.000 0.157 194 S C 1.442 176.020 174.600 -0.037 0.000 1.101 194 S CA 0.639 58.817 58.200 -0.036 0.000 1.696 194 S CB -0.759 62.423 63.200 -0.030 0.000 0.580 194 S HN 0.868 nan 8.310 nan 0.000 0.407 195 E N 1.431 121.611 120.200 -0.033 0.000 2.042 195 E HA 0.085 4.435 4.350 0.000 0.000 0.189 195 E C 2.061 178.639 176.600 -0.036 0.000 0.974 195 E CA 0.868 57.250 56.400 -0.030 0.000 0.806 195 E CB -0.902 28.785 29.700 -0.023 0.000 0.769 195 E HN 0.568 nan 8.360 nan 0.000 0.451 196 G N 0.625 109.401 108.800 -0.039 0.000 2.776 196 G HA2 -0.100 3.860 3.960 0.000 0.000 0.209 196 G HA3 -0.100 3.860 3.960 0.000 0.000 0.209 196 G C 0.371 175.229 174.900 -0.069 0.000 1.145 196 G CA 0.288 45.360 45.100 -0.047 0.000 0.791 196 G HN 0.181 nan 8.290 nan 0.000 0.530 197 N N -0.622 118.037 118.700 -0.068 0.000 3.558 197 N HA -0.203 4.537 4.740 0.000 0.000 0.226 197 N C 0.514 175.960 175.510 -0.107 0.000 0.886 197 N CA 1.235 54.233 53.050 -0.087 0.000 0.948 197 N CB -1.006 37.420 38.487 -0.100 0.000 0.896 197 N HN 0.390 nan 8.380 nan 0.000 0.604 198 I N -1.222 119.266 120.570 -0.137 0.000 3.156 198 I HA 0.427 4.597 4.170 0.000 0.000 0.306 198 I C 0.370 176.369 176.117 -0.196 0.000 1.048 198 I CA -0.074 61.135 61.300 -0.153 0.000 1.207 198 I CB 0.641 38.551 38.000 -0.151 0.000 1.456 198 I HN 0.382 nan 8.210 nan 0.000 0.616 199 T N 3.524 117.973 114.554 -0.176 0.000 2.991 199 T HA 0.425 4.775 4.350 0.000 0.000 0.347 199 T C -0.209 174.382 174.700 -0.182 0.000 1.122 199 T CA -0.574 61.413 62.100 -0.188 0.000 1.062 199 T CB 0.812 69.602 68.868 -0.131 0.000 1.043 199 T HN 0.569 nan 8.240 nan 0.000 0.491 200 V N 1.703 121.451 119.914 -0.277 0.000 2.649 200 V HA 0.792 4.912 4.120 0.000 0.000 0.292 200 V C 0.058 176.157 176.094 0.008 0.000 1.055 200 V CA -0.426 61.762 62.300 -0.186 0.000 1.023 200 V CB 1.001 32.570 31.823 -0.423 0.000 0.992 200 V HN 0.755 nan 8.190 nan 0.000 0.480 201 T N 3.641 118.310 114.554 0.192 0.000 2.879 201 T HA 0.357 4.707 4.350 0.000 0.000 0.290 201 T C -0.677 174.207 174.700 0.306 0.000 0.993 201 T CA -0.291 61.968 62.100 0.264 0.000 0.975 201 T CB 1.221 70.103 68.868 0.023 0.000 0.981 201 T HN 1.040 nan 8.240 nan 0.000 0.439 202 c N 4.934 123.715 118.600 0.301 0.000 2.273 202 c HA 0.641 5.211 4.570 0.000 0.000 0.328 202 c C -0.032 174.086 174.090 0.046 0.000 1.275 202 c CA -0.587 55.749 56.329 0.011 0.000 1.704 202 c CB -0.730 41.537 42.510 -0.405 0.000 2.326 202 c HN 0.782 nan 8.230 nan 0.000 0.517 203 R N 4.104 124.610 120.500 0.011 0.000 2.562 203 R HA 0.723 5.063 4.340 0.000 0.000 0.298 203 R C -0.773 175.524 176.300 -0.005 0.000 0.961 203 R CA -0.292 55.855 56.100 0.078 0.000 0.881 203 R CB 1.941 32.295 30.300 0.091 0.000 1.159 203 R HN 0.789 nan 8.270 nan 0.000 0.450 204 A N 1.627 124.480 122.820 0.054 0.000 2.330 204 A HA 0.625 4.945 4.320 0.000 0.000 0.313 204 A C -0.507 177.242 177.584 0.274 0.000 1.124 204 A CA -0.558 51.489 52.037 0.016 0.000 0.774 204 A CB 1.176 20.057 19.000 -0.200 0.000 1.198 204 A HN 0.767 nan 8.150 nan 0.000 0.465 205 S N 0.580 116.443 115.700 0.272 0.000 2.661 205 S HA 0.761 5.231 4.470 0.000 0.000 0.285 205 S C 0.636 175.403 174.600 0.279 0.000 1.138 205 S CA -0.202 58.178 58.200 0.300 0.000 0.855 205 S CB 1.164 64.454 63.200 0.151 0.000 1.136 205 S HN 2.485 nan 8.310 nan 0.000 0.484 206 G N 0.491 109.359 108.800 0.113 0.000 2.258 206 G HA2 -0.224 3.736 3.960 0.000 0.000 0.274 206 G HA3 -0.224 3.736 3.960 0.000 0.000 0.274 206 G C -0.227 174.739 174.900 0.109 0.000 1.021 206 G CA 0.936 46.071 45.100 0.058 0.000 0.798 206 G HN 1.382 nan 8.290 nan 0.000 0.507 207 F N -1.913 118.072 119.950 0.057 0.000 2.497 207 F HA 0.892 5.419 4.527 -0.000 0.000 0.331 207 F C -0.292 175.658 175.800 0.249 0.000 1.060 207 F CA -2.994 55.013 58.000 0.011 0.000 0.989 207 F CB 1.267 40.053 39.000 -0.358 0.000 1.245 207 F HN 0.148 nan 8.300 nan 0.000 0.486 208 Y N 1.382 121.881 120.300 0.331 0.000 2.474 208 Y HA 0.465 5.015 4.550 0.000 0.000 0.326 208 Y C -2.908 173.241 175.900 0.415 0.000 1.160 208 Y CA -2.242 56.071 58.100 0.355 0.000 1.056 208 Y CB 2.143 40.739 38.460 0.227 0.000 1.330 208 Y HN 0.432 nan 8.280 nan 0.000 0.447 209 P HA 0.064 nan 4.420 nan 0.000 0.306 209 P C 0.140 177.212 177.300 -0.381 0.000 1.301 209 P CA 0.565 62.983 63.100 -1.137 0.000 0.744 209 P CB 0.512 31.391 31.700 -1.367 0.000 1.400 210 W N -1.929 119.100 121.300 -0.451 0.000 2.576 210 W HA 0.183 4.843 4.660 0.000 0.000 0.275 210 W C 0.556 177.067 176.519 -0.013 0.000 1.241 210 W CA 0.223 57.312 57.345 -0.427 0.000 1.328 210 W CB -1.601 27.300 29.460 -0.932 0.000 1.092 210 W HN 0.038 nan 8.180 nan 0.000 0.586 211 N N 2.810 121.337 118.700 -0.289 0.000 2.429 211 N HA 0.031 4.771 4.740 0.000 0.000 0.271 211 N C -0.937 174.600 175.510 0.045 0.000 1.272 211 N CA 0.434 53.455 53.050 -0.049 0.000 0.921 211 N CB 0.130 38.511 38.487 -0.176 0.000 1.128 211 N HN 0.323 nan 8.380 nan 0.000 0.481 212 I N 1.917 122.547 120.570 0.100 0.000 2.865 212 I HA 0.315 4.486 4.170 0.000 0.000 0.302 212 I C -0.853 175.273 176.117 0.016 0.000 1.140 212 I CA -0.571 60.748 61.300 0.032 0.000 1.021 212 I CB 2.301 40.168 38.000 -0.223 0.000 1.233 212 I HN 0.266 nan 8.210 nan 0.000 0.427 213 T N 6.720 121.273 114.554 -0.002 0.000 2.864 213 T HA 0.502 4.852 4.350 0.000 0.000 0.310 213 T C -0.828 173.908 174.700 0.060 0.000 1.040 213 T CA -0.396 61.748 62.100 0.074 0.000 0.977 213 T CB 0.990 69.940 68.868 0.137 0.000 0.976 213 T HN 0.164 nan 8.240 nan 0.000 0.459 214 L N 2.827 124.123 121.223 0.123 0.000 2.342 214 L HA 0.908 5.248 4.340 0.000 0.000 0.271 214 L C -0.090 176.874 176.870 0.156 0.000 1.008 214 L CA -0.020 54.848 54.840 0.046 0.000 0.818 214 L CB 1.772 43.824 42.059 -0.012 0.000 1.296 214 L HN 0.856 nan 8.230 nan 0.000 0.427 215 S N 2.471 118.155 115.700 -0.027 0.000 2.678 215 S HA 0.385 4.855 4.470 0.000 0.000 0.290 215 S C -1.998 172.541 174.600 -0.101 0.000 1.047 215 S CA -0.792 57.417 58.200 0.015 0.000 0.851 215 S CB -0.047 63.313 63.200 0.268 0.000 1.058 215 S HN 0.416 nan 8.310 nan 0.000 0.451 216 W N 2.306 123.627 121.300 0.035 0.000 2.375 216 W HA 0.748 5.408 4.660 -0.000 0.000 0.336 216 W C 0.741 177.304 176.519 0.072 0.000 1.160 216 W CA -0.654 56.740 57.345 0.083 0.000 1.266 216 W CB 1.286 30.808 29.460 0.105 0.000 1.195 216 W HN 0.643 nan 8.180 nan 0.000 0.599 217 R N 1.898 122.641 120.500 0.405 0.000 2.514 217 R HA 0.177 4.517 4.340 0.000 0.000 0.296 217 R C -0.993 175.257 176.300 -0.083 0.000 1.012 217 R CA -0.942 55.235 56.100 0.129 0.000 0.897 217 R CB 2.065 32.408 30.300 0.072 0.000 1.184 217 R HN 0.475 nan 8.270 nan 0.000 0.440 218 Q N 3.416 123.030 119.800 -0.310 0.000 2.325 218 Q HA 0.129 4.469 4.340 0.000 0.000 0.262 218 Q C -0.818 174.972 176.000 -0.350 0.000 0.968 218 Q CA -0.301 55.057 55.803 -0.743 0.000 0.877 218 Q CB 0.972 29.111 28.738 -0.999 0.000 1.253 218 Q HN 0.625 nan 8.270 nan 0.000 0.448 219 D N 3.605 123.836 120.400 -0.281 0.000 2.837 219 D HA -0.253 4.387 4.640 0.000 0.000 0.230 219 D C 0.779 177.023 176.300 -0.093 0.000 1.152 219 D CA 1.332 55.247 54.000 -0.141 0.000 0.736 219 D CB -1.329 39.401 40.800 -0.116 0.000 1.084 219 D HN 1.080 nan 8.370 nan 0.000 0.429 220 G N -1.761 106.990 108.800 -0.082 0.000 2.498 220 G HA2 -0.381 3.579 3.960 0.000 0.000 0.229 220 G HA3 -0.381 3.579 3.960 0.000 0.000 0.229 220 G C 0.460 175.322 174.900 -0.063 0.000 1.156 220 G CA 0.175 45.241 45.100 -0.055 0.000 0.680 220 G HN 0.601 nan 8.290 nan 0.000 0.512 221 V N 2.397 122.271 119.914 -0.066 0.000 2.655 221 V HA 0.462 4.582 4.120 0.000 0.000 0.300 221 V C 1.147 177.219 176.094 -0.036 0.000 1.044 221 V CA 0.573 62.842 62.300 -0.052 0.000 1.095 221 V CB 1.498 33.295 31.823 -0.043 0.000 0.952 221 V HN 0.474 nan 8.190 nan 0.000 0.485 222 S N 4.816 120.505 115.700 -0.019 0.000 2.549 222 S HA 0.295 4.765 4.470 0.000 0.000 0.283 222 S C -0.070 174.572 174.600 0.071 0.000 1.320 222 S CA -0.508 57.708 58.200 0.027 0.000 1.058 222 S CB 0.387 63.594 63.200 0.012 0.000 0.882 222 S HN 0.429 nan 8.310 nan 0.000 0.498 223 L N 3.367 124.668 121.223 0.130 0.000 2.467 223 L HA 0.169 4.509 4.340 0.000 0.000 0.270 223 L C 0.798 177.770 176.870 0.171 0.000 1.205 223 L CA 0.717 55.651 54.840 0.156 0.000 0.828 223 L CB 0.535 42.728 42.059 0.222 0.000 1.101 223 L HN 0.579 nan 8.230 nan 0.000 0.479 224 S N 1.365 117.160 115.700 0.158 0.000 2.603 224 S HA 0.112 4.582 4.470 0.000 0.000 0.268 224 S C -0.045 174.707 174.600 0.253 0.000 1.317 224 S CA -0.462 57.844 58.200 0.177 0.000 1.012 224 S CB 0.295 63.578 63.200 0.139 0.000 0.926 224 S HN 0.459 nan 8.310 nan 0.000 0.539 225 H N 1.764 120.947 119.070 0.189 0.000 3.232 225 H HA 0.152 4.708 4.556 0.000 0.000 0.254 225 H C 0.207 175.657 175.328 0.203 0.000 1.213 225 H CA 0.939 57.127 56.048 0.234 0.000 1.503 225 H CB -0.201 29.591 29.762 0.051 0.000 1.563 225 H HN 0.916 nan 8.280 nan 0.000 0.490 226 D N 1.267 121.900 120.400 0.389 0.000 2.100 226 D HA -0.192 4.448 4.640 0.000 0.000 0.762 226 D C 1.469 177.893 176.300 0.206 0.000 0.361 226 D CA 0.852 55.027 54.000 0.293 0.000 1.030 226 D CB -0.474 40.449 40.800 0.206 0.000 2.257 226 D HN 0.464 nan 8.370 nan 0.000 0.340 227 T N 0.761 115.418 114.554 0.171 0.000 2.822 227 T HA -0.124 4.226 4.350 0.000 0.000 0.270 227 T C 0.777 175.529 174.700 0.086 0.000 1.064 227 T CA 1.373 63.544 62.100 0.118 0.000 1.131 227 T CB -0.293 68.650 68.868 0.125 0.000 0.858 227 T HN 0.368 nan 8.240 nan 0.000 0.483 228 Q N 0.478 120.341 119.800 0.104 0.000 2.297 228 Q HA 0.620 4.960 4.340 0.000 0.000 0.268 228 Q C -1.134 174.837 176.000 -0.048 0.000 1.045 228 Q CA -0.995 54.791 55.803 -0.029 0.000 0.861 228 Q CB 1.135 29.765 28.738 -0.179 0.000 1.344 228 Q HN 0.155 nan 8.270 nan 0.000 0.452 229 Q N 0.389 120.116 119.800 -0.122 0.000 2.274 229 Q HA 0.471 4.811 4.340 0.000 0.000 0.260 229 Q C -1.610 174.220 176.000 -0.283 0.000 0.974 229 Q CA -0.176 55.644 55.803 0.028 0.000 0.876 229 Q CB 1.309 30.180 28.738 0.223 0.000 1.297 229 Q HN 0.431 nan 8.270 nan 0.000 0.446 230 W N 0.506 121.723 121.300 -0.139 0.000 2.632 230 W HA 0.711 5.371 4.660 0.000 0.000 0.328 230 W C 0.323 176.281 176.519 -0.935 0.000 1.044 230 W CA -0.973 56.095 57.345 -0.461 0.000 1.225 230 W CB 1.605 30.924 29.460 -0.234 0.000 1.396 230 W HN 0.706 nan 8.180 nan 0.000 0.499 231 G N 1.920 109.851 108.800 -1.449 0.000 2.371 231 G HA2 0.297 4.257 3.960 0.000 0.000 0.326 231 G HA3 0.297 4.257 3.960 0.000 0.000 0.326 231 G C -0.503 174.097 174.900 -0.500 0.000 1.127 231 G CA -0.596 43.590 45.100 -1.523 0.000 0.885 231 G HN 0.386 nan 8.290 nan 0.000 0.477 232 D N -0.070 120.224 120.400 -0.177 0.000 2.378 232 D HA 0.053 4.693 4.640 0.000 0.000 0.238 232 D C 0.306 176.621 176.300 0.025 0.000 1.180 232 D CA 0.306 54.288 54.000 -0.030 0.000 0.895 232 D CB 1.833 42.651 40.800 0.031 0.000 1.192 232 D HN 0.005 nan 8.370 nan 0.000 0.438 233 V N 3.386 123.347 119.914 0.078 0.000 2.356 233 V HA 0.163 4.283 4.120 0.000 0.000 0.258 233 V C 0.498 176.716 176.094 0.207 0.000 1.065 233 V CA -0.125 62.275 62.300 0.167 0.000 0.935 233 V CB -0.136 31.779 31.823 0.154 0.000 1.061 233 V HN 0.221 nan 8.190 nan 0.000 0.484 234 L N 7.315 128.669 121.223 0.218 0.000 2.322 234 L HA 0.604 4.944 4.340 0.000 0.000 0.269 234 L C -2.192 174.751 176.870 0.121 0.000 1.012 234 L CA -2.242 52.703 54.840 0.175 0.000 0.815 234 L CB 2.248 44.385 42.059 0.129 0.000 1.295 234 L HN 0.326 nan 8.230 nan 0.000 0.438 235 P HA 0.050 nan 4.420 nan 0.000 0.266 235 P C -1.275 175.940 177.300 -0.141 0.000 1.195 235 P CA 0.206 63.169 63.100 -0.228 0.000 0.768 235 P CB 1.268 32.864 31.700 -0.172 0.000 0.838 236 D N 0.723 121.005 120.400 -0.197 0.000 2.837 236 D HA 0.458 5.098 4.640 0.000 0.000 0.294 236 D C 0.022 176.258 176.300 -0.108 0.000 1.158 236 D CA -0.619 53.317 54.000 -0.106 0.000 1.073 236 D CB 0.870 41.619 40.800 -0.086 0.000 1.419 236 D HN 0.319 nan 8.370 nan 0.000 0.584 237 G N 0.227 108.988 108.800 -0.064 0.000 2.568 237 G HA2 0.041 4.001 3.960 0.000 0.000 0.231 237 G HA3 0.041 4.001 3.960 0.000 0.000 0.231 237 G C 0.342 175.200 174.900 -0.070 0.000 1.261 237 G CA 0.346 45.414 45.100 -0.054 0.000 0.855 237 G HN 0.723 nan 8.290 nan 0.000 0.576 238 N N -0.343 118.319 118.700 -0.064 0.000 2.718 238 N HA -0.142 4.598 4.740 0.000 0.000 0.268 238 N C 1.522 176.972 175.510 -0.101 0.000 0.965 238 N CA 2.284 55.291 53.050 -0.072 0.000 0.817 238 N CB -1.032 37.422 38.487 -0.055 0.000 0.914 238 N HN 1.928 nan 8.380 nan 0.000 0.558 239 G N -1.107 107.619 108.800 -0.124 0.000 2.166 239 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 239 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 239 G C 0.449 175.250 174.900 -0.165 0.000 0.986 239 G CA 1.534 46.539 45.100 -0.157 0.000 0.683 239 G HN 1.215 nan 8.290 nan 0.000 0.527 240 T N -2.734 111.728 114.554 -0.154 0.000 2.852 240 T HA 0.739 5.089 4.350 0.000 0.000 0.281 240 T C 0.236 174.698 174.700 -0.397 0.000 0.993 240 T CA -0.400 61.637 62.100 -0.105 0.000 0.933 240 T CB 1.728 70.558 68.868 -0.064 0.000 1.187 240 T HN 0.355 nan 8.240 nan 0.000 0.559 241 Y N -0.135 119.925 120.300 -0.400 0.000 2.686 241 Y HA 0.624 5.174 4.550 -0.000 0.000 0.330 241 Y C 0.112 175.628 175.900 -0.639 0.000 1.082 241 Y CA -0.830 56.970 58.100 -0.500 0.000 1.158 241 Y CB 1.938 40.055 38.460 -0.570 0.000 1.333 241 Y HN 0.963 nan 8.280 nan 0.000 0.519 242 Q N -0.653 119.117 119.800 -0.049 0.000 2.647 242 Q HA 0.732 5.072 4.340 0.000 0.000 0.283 242 Q C -1.651 174.565 176.000 0.361 0.000 0.943 242 Q CA -0.976 54.984 55.803 0.261 0.000 0.813 242 Q CB 2.657 31.502 28.738 0.178 0.000 1.477 242 Q HN 0.655 nan 8.270 nan 0.000 0.393 243 T N -0.227 114.570 114.554 0.405 0.000 2.658 243 T HA 0.750 5.100 4.350 0.000 0.000 0.306 243 T C -2.122 172.759 174.700 0.302 0.000 1.544 243 T CA -0.195 62.063 62.100 0.263 0.000 0.991 243 T CB 1.293 70.280 68.868 0.199 0.000 1.774 243 T HN 0.794 nan 8.240 nan 0.000 0.479 244 W N 0.486 121.851 121.300 0.109 0.000 3.057 244 W HA 0.632 5.292 4.660 0.000 0.000 0.328 244 W C -2.337 174.162 176.519 -0.033 0.000 1.232 244 W CA -1.005 56.356 57.345 0.026 0.000 1.187 244 W CB 0.030 29.509 29.460 0.032 0.000 1.417 244 W HN 0.679 nan 8.180 nan 0.000 0.569 245 V N -0.673 119.406 119.914 0.275 0.000 2.808 245 V HA 0.935 5.055 4.120 0.000 0.000 0.308 245 V C -0.536 175.776 176.094 0.364 0.000 1.099 245 V CA -0.777 61.514 62.300 -0.015 0.000 0.920 245 V CB 0.596 32.095 31.823 -0.539 0.000 1.014 245 V HN 1.239 nan 8.190 nan 0.000 0.425 246 A N 1.866 124.874 122.820 0.314 0.000 2.539 246 A HA 0.993 5.313 4.320 0.000 0.000 0.296 246 A C -0.540 177.055 177.584 0.018 0.000 1.073 246 A CA -0.335 51.873 52.037 0.284 0.000 0.700 246 A CB 2.311 21.422 19.000 0.185 0.000 1.296 246 A HN 1.374 nan 8.150 nan 0.000 0.405 247 T N -0.066 114.344 114.554 -0.239 0.000 2.883 247 T HA 0.531 4.881 4.350 0.000 0.000 0.301 247 T C -1.027 173.468 174.700 -0.342 0.000 1.158 247 T CA -0.585 61.357 62.100 -0.263 0.000 1.007 247 T CB 1.274 69.965 68.868 -0.294 0.000 1.186 247 T HN 0.649 nan 8.240 nan 0.000 0.499 248 R N 3.230 123.582 120.500 -0.247 0.000 2.210 248 R HA 0.460 4.800 4.340 0.000 0.000 0.338 248 R C -0.200 175.880 176.300 -0.366 0.000 1.062 248 R CA -0.314 55.634 56.100 -0.254 0.000 0.902 248 R CB 0.172 30.387 30.300 -0.142 0.000 1.050 248 R HN 0.552 nan 8.270 nan 0.000 0.461 249 I N 2.554 122.830 120.570 -0.490 0.000 2.577 249 I HA 0.140 4.310 4.170 0.000 0.000 0.300 249 I C 0.043 175.955 176.117 -0.341 0.000 0.990 249 I CA -0.406 60.517 61.300 -0.628 0.000 1.283 249 I CB 1.611 39.139 38.000 -0.786 0.000 1.411 249 I HN 0.641 nan 8.210 nan 0.000 0.515 250 C N 5.678 124.820 119.300 -0.264 0.000 2.454 250 C HA 0.415 4.875 4.460 0.000 0.000 0.336 250 C C 0.462 175.390 174.990 -0.104 0.000 1.189 250 C CA -0.349 58.587 59.018 -0.138 0.000 1.877 250 C CB 1.016 28.710 27.740 -0.077 0.000 2.348 250 C HN 1.034 nan 8.230 nan 0.000 0.508 251 Q N 2.554 122.310 119.800 -0.073 0.000 1.839 251 Q HA -0.259 4.081 4.340 0.000 0.000 0.446 251 Q C 0.549 176.519 176.000 -0.051 0.000 0.863 251 Q CA 1.484 57.258 55.803 -0.050 0.000 0.739 251 Q CB -1.558 27.165 28.738 -0.026 0.000 4.169 251 Q HN 1.104 nan 8.270 nan 0.000 0.776 252 G N 0.354 109.139 108.800 -0.025 0.000 3.714 252 G HA2 0.364 4.324 3.960 0.000 0.000 0.276 252 G HA3 0.364 4.324 3.960 0.000 0.000 0.276 252 G C -0.260 174.647 174.900 0.012 0.000 1.058 252 G CA -0.198 44.895 45.100 -0.012 0.000 1.700 252 G HN 0.422 nan 8.290 nan 0.000 0.605 253 E N 0.647 120.855 120.200 0.014 0.000 2.603 253 E HA -0.017 4.333 4.350 0.000 0.000 0.211 253 E C 1.375 178.084 176.600 0.182 0.000 0.995 253 E CA -0.122 56.334 56.400 0.093 0.000 0.990 253 E CB 0.486 30.259 29.700 0.122 0.000 1.036 253 E HN 0.657 nan 8.360 nan 0.000 0.475 254 E N 1.017 121.268 120.200 0.085 0.000 2.267 254 E HA -0.244 4.106 4.350 0.000 0.000 0.197 254 E C 1.491 178.213 176.600 0.202 0.000 0.998 254 E CA 0.745 57.220 56.400 0.124 0.000 0.830 254 E CB -0.132 29.583 29.700 0.026 0.000 0.751 254 E HN 0.333 nan 8.360 nan 0.000 0.491 255 Q N 0.624 120.510 119.800 0.143 0.000 2.112 255 Q HA -0.135 4.205 4.340 0.000 0.000 0.206 255 Q C 2.182 178.252 176.000 0.118 0.000 0.987 255 Q CA 1.525 57.395 55.803 0.111 0.000 0.858 255 Q CB -0.181 28.601 28.738 0.074 0.000 0.905 255 Q HN 0.433 nan 8.270 nan 0.000 0.420 256 R N -0.880 119.701 120.500 0.135 0.000 2.240 256 R HA 0.063 4.403 4.340 0.000 0.000 0.203 256 R C 0.168 176.402 176.300 -0.109 0.000 1.011 256 R CA 0.165 56.267 56.100 0.003 0.000 1.007 256 R CB 0.101 30.361 30.300 -0.067 0.000 0.911 256 R HN 0.044 nan 8.270 nan 0.000 0.468 257 F N 1.052 121.043 119.950 0.068 0.000 2.408 257 F HA 0.257 4.784 4.527 -0.000 0.000 0.344 257 F C 0.729 176.727 175.800 0.330 0.000 1.112 257 F CA -0.279 57.804 58.000 0.137 0.000 1.096 257 F CB 1.845 40.802 39.000 -0.072 0.000 1.129 257 F HN -0.250 nan 8.300 nan 0.000 0.486 258 T N 2.563 117.477 114.554 0.600 0.000 2.993 258 T HA 0.373 4.723 4.350 0.000 0.000 0.312 258 T C -1.185 173.709 174.700 0.322 0.000 1.115 258 T CA -0.730 61.665 62.100 0.492 0.000 1.027 258 T CB 0.900 69.910 68.868 0.236 0.000 1.116 258 T HN 0.822 nan 8.240 nan 0.000 0.464 259 c N 5.822 124.299 118.600 -0.205 0.000 2.452 259 c HA 0.771 5.341 4.570 0.000 0.000 0.379 259 c C -0.644 173.352 174.090 -0.157 0.000 1.275 259 c CA -0.506 55.387 56.329 -0.728 0.000 2.056 259 c CB -1.005 40.779 42.510 -1.211 0.000 2.506 259 c HN 0.898 nan 8.230 nan 0.000 0.560 260 Y N 7.212 127.373 120.300 -0.232 0.000 2.376 260 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 260 Y C -0.433 175.422 175.900 -0.076 0.000 0.965 260 Y CA -0.967 57.090 58.100 -0.072 0.000 1.078 260 Y CB 1.363 39.802 38.460 -0.034 0.000 1.193 260 Y HN 0.873 nan 8.280 nan 0.000 0.452 261 M N 4.541 123.746 119.600 -0.659 0.000 2.464 261 M HA 0.629 5.109 4.480 0.000 0.000 0.308 261 M C -1.889 174.071 176.300 -0.567 0.000 1.127 261 M CA -0.574 54.439 55.300 -0.479 0.000 0.913 261 M CB 2.177 34.591 32.600 -0.311 0.000 1.689 261 M HN 0.594 nan 8.290 nan 0.000 0.445 262 E N 1.588 121.624 120.200 -0.273 0.000 2.256 262 E HA 0.623 4.973 4.350 0.000 0.000 0.268 262 E C -2.015 174.578 176.600 -0.012 0.000 0.877 262 E CA -0.477 55.860 56.400 -0.105 0.000 0.757 262 E CB 1.304 31.032 29.700 0.046 0.000 1.183 262 E HN 0.879 nan 8.360 nan 0.000 0.418 263 H N 2.191 121.189 119.070 -0.119 0.000 2.966 263 H HA 0.301 4.857 4.556 0.000 0.000 0.347 263 H C -1.021 174.262 175.328 -0.074 0.000 1.048 263 H CA -0.117 55.856 56.048 -0.125 0.000 1.295 263 H CB 1.413 31.078 29.762 -0.162 0.000 1.744 263 H HN 0.616 nan 8.280 nan 0.000 0.513 264 S N 3.100 118.475 115.700 -0.542 0.000 3.280 264 S HA -0.199 4.271 4.470 0.000 0.000 0.349 264 S C 1.524 176.023 174.600 -0.170 0.000 0.936 264 S CA 1.227 59.196 58.200 -0.384 0.000 1.301 264 S CB -2.026 60.896 63.200 -0.463 0.000 0.907 264 S HN 1.741 nan 8.310 nan 0.000 0.516 265 G N -0.121 108.621 108.800 -0.095 0.000 2.245 265 G HA2 -0.348 3.612 3.960 0.000 0.000 0.264 265 G HA3 -0.348 3.612 3.960 0.000 0.000 0.264 265 G C -0.076 174.841 174.900 0.029 0.000 0.985 265 G CA 0.375 45.462 45.100 -0.020 0.000 0.625 265 G HN 0.765 nan 8.290 nan 0.000 0.536 266 N N 0.437 119.146 118.700 0.015 0.000 2.456 266 N HA 0.684 5.424 4.740 0.000 0.000 0.296 266 N C -0.144 175.390 175.510 0.040 0.000 1.102 266 N CA 0.026 53.087 53.050 0.017 0.000 0.924 266 N CB 1.311 39.797 38.487 -0.001 0.000 1.186 266 N HN 0.801 nan 8.380 nan 0.000 0.492 267 H N -2.427 116.604 119.070 -0.066 0.000 2.985 267 H HA 0.839 5.395 4.556 0.000 0.000 0.360 267 H C -1.288 173.947 175.328 -0.155 0.000 1.221 267 H CA -0.959 54.985 56.048 -0.172 0.000 1.121 267 H CB 1.265 30.945 29.762 -0.137 0.000 1.854 267 H HN 0.453 nan 8.280 nan 0.000 0.551 268 S N 0.327 115.943 115.700 -0.140 0.000 2.565 268 S HA 0.517 4.987 4.470 0.000 0.000 0.274 268 S C -1.244 173.308 174.600 -0.081 0.000 1.144 268 S CA -0.458 57.671 58.200 -0.119 0.000 0.849 268 S CB 1.046 64.173 63.200 -0.122 0.000 1.103 268 S HN 1.323 nan 8.310 nan 0.000 0.455 269 T N 0.312 114.807 114.554 -0.098 0.000 2.829 269 T HA 0.789 5.139 4.350 0.000 0.000 0.280 269 T C -1.230 173.327 174.700 -0.239 0.000 0.999 269 T CA -0.575 61.519 62.100 -0.011 0.000 0.983 269 T CB 0.896 69.821 68.868 0.096 0.000 0.968 269 T HN 0.766 nan 8.240 nan 0.000 0.446 270 H N 1.947 120.998 119.070 -0.032 0.000 2.538 270 H HA 0.646 5.202 4.556 0.000 0.000 0.353 270 H C -2.534 172.825 175.328 0.052 0.000 1.109 270 H CA -1.681 54.361 56.048 -0.011 0.000 1.192 270 H CB 1.944 31.674 29.762 -0.053 0.000 1.555 270 H HN 0.458 nan 8.280 nan 0.000 0.518 271 P HA 0.192 nan 4.420 nan 0.000 0.284 271 P C -0.550 176.910 177.300 0.267 0.000 1.287 271 P CA -0.803 62.432 63.100 0.225 0.000 0.824 271 P CB 1.262 33.048 31.700 0.143 0.000 1.180 272 V N 2.268 122.344 119.914 0.271 0.000 2.530 272 V HA 0.188 4.308 4.120 0.000 0.000 0.282 272 V C -1.696 174.477 176.094 0.130 0.000 1.048 272 V CA -1.068 61.362 62.300 0.216 0.000 0.997 272 V CB 0.016 31.928 31.823 0.149 0.000 0.987 272 V HN 0.621 nan 8.190 nan 0.000 0.477 273 P HA 0.168 nan 4.420 nan 0.000 0.272 273 P C -0.108 177.221 177.300 0.048 0.000 1.254 273 P CA -0.103 63.039 63.100 0.069 0.000 0.795 273 P CB 0.424 32.157 31.700 0.056 0.000 1.022 274 S N 0.000 115.721 115.700 0.035 0.000 2.498 274 S HA 0.000 4.470 4.470 0.000 0.000 0.327 274 S CA 0.000 58.214 58.200 0.024 0.000 1.107 274 S CB 0.000 63.214 63.200 0.023 0.000 0.593 274 S HN 0.000 nan 8.310 nan 0.000 0.517