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 3piq_1_B DATA FIRST_RESID 2 DATA SEQUENCE YVLTQPPSXV SVAPGKTARI TcGGNNIANK NVHWYQQKPG QAPVLVIYYD DATA SEQUENCE DDRPSGIPDR FSGSNSGNTA TLTISRVEAG DEADYYcQVW DSNHVVFGGG DATA SEQUENCE TQLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSNNK YAASSYLSLT PEQWKSHRSY ScQVTHEGST DATA SEQUENCE VEKTVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.907 175.900 0.011 0.000 1.272 2 Y CA 0.000 58.097 58.100 -0.004 0.000 1.940 2 Y CB 0.000 38.447 38.460 -0.022 0.000 1.050 3 V N 6.768 126.564 119.914 -0.197 0.000 2.409 3 V HA 0.478 4.598 4.120 -0.000 0.000 0.290 3 V C -0.386 175.649 176.094 -0.099 0.000 1.017 3 V CA -0.767 61.482 62.300 -0.084 0.000 0.841 3 V CB 1.355 33.130 31.823 -0.080 0.000 1.003 3 V HN 0.609 nan 8.190 nan 0.000 0.426 4 L N 3.905 125.141 121.223 0.022 0.000 2.334 4 L HA 0.685 5.025 4.340 -0.000 0.000 0.277 4 L C 0.168 177.065 176.870 0.044 0.000 1.075 4 L CA 0.011 54.875 54.840 0.041 0.000 0.804 4 L CB 1.874 43.991 42.059 0.097 0.000 1.174 4 L HN 0.626 nan 8.230 nan 0.000 0.438 5 T N 2.277 116.856 114.554 0.040 0.000 2.890 5 T HA 0.376 4.726 4.350 -0.000 0.000 0.295 5 T C -0.593 174.150 174.700 0.071 0.000 0.993 5 T CA -0.700 61.430 62.100 0.050 0.000 0.979 5 T CB 1.532 70.417 68.868 0.028 0.000 0.967 5 T HN 0.470 nan 8.240 nan 0.000 0.441 6 Q N 2.743 122.596 119.800 0.090 0.000 2.297 6 Q HA 0.507 4.847 4.340 -0.000 0.000 0.268 6 Q C -2.435 173.616 176.000 0.085 0.000 1.045 6 Q CA -2.412 53.455 55.803 0.106 0.000 0.861 6 Q CB 1.787 30.604 28.738 0.131 0.000 1.344 6 Q HN 0.370 nan 8.270 nan 0.000 0.452 7 P HA 0.151 nan 4.420 nan 0.000 0.280 7 P C -2.382 174.952 177.300 0.057 0.000 1.244 7 P CA -1.425 61.711 63.100 0.060 0.000 0.784 7 P CB 1.012 32.744 31.700 0.054 0.000 0.913 8 P HA -0.149 nan 4.420 nan 0.000 0.214 8 P C 0.733 178.056 177.300 0.038 0.000 1.169 8 P CA 1.693 64.818 63.100 0.043 0.000 0.908 8 P CB 0.160 31.880 31.700 0.034 0.000 0.791 12 S N 0.857 116.554 115.700 -0.004 0.000 2.541 12 S HA 0.982 5.452 4.470 -0.000 0.000 0.280 12 S C -0.502 174.097 174.600 -0.002 0.000 1.112 12 S CA -0.199 58.001 58.200 -0.000 0.000 0.925 12 S CB 1.735 64.931 63.200 -0.005 0.000 1.067 12 S HN 2.177 nan 8.310 nan 0.000 0.479 13 V N -0.785 119.132 119.914 0.004 0.000 3.159 13 V HA 1.039 5.159 4.120 -0.000 0.000 0.308 13 V C -0.250 175.851 176.094 0.012 0.000 1.190 13 V CA -1.291 61.007 62.300 -0.003 0.000 1.037 13 V CB 1.212 33.021 31.823 -0.024 0.000 1.060 13 V HN 1.034 nan 8.190 nan 0.000 0.437 14 A N 2.032 124.856 122.820 0.006 0.000 2.271 14 A HA 0.878 5.198 4.320 -0.000 0.000 0.288 14 A C -2.443 175.142 177.584 0.003 0.000 1.094 14 A CA -1.857 50.187 52.037 0.013 0.000 0.828 14 A CB 0.153 19.158 19.000 0.008 0.000 1.091 14 A HN 0.845 nan 8.150 nan 0.000 0.493 15 P HA 0.256 nan 4.420 nan 0.000 0.264 15 P C 0.763 178.057 177.300 -0.010 0.000 1.229 15 P CA 1.488 64.589 63.100 0.001 0.000 0.780 15 P CB 0.546 32.251 31.700 0.009 0.000 0.808 16 G N 3.976 112.763 108.800 -0.022 0.000 3.151 16 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.197 16 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.197 16 G C -0.048 174.827 174.900 -0.040 0.000 1.682 16 G CA -0.555 44.527 45.100 -0.029 0.000 1.205 16 G HN 0.482 nan 8.290 nan 0.000 0.510 17 K N 2.024 122.402 120.400 -0.036 0.000 2.455 17 K HA 0.411 4.731 4.320 -0.000 0.000 0.269 17 K C 0.870 177.432 176.600 -0.064 0.000 0.972 17 K CA 0.909 57.169 56.287 -0.044 0.000 0.938 17 K CB 0.353 32.832 32.500 -0.035 0.000 0.931 17 K HN 0.591 nan 8.250 nan 0.000 0.507 18 T N -1.805 112.704 114.554 -0.075 0.000 2.918 18 T HA 0.609 4.958 4.350 -0.000 0.000 0.283 18 T C -0.233 174.404 174.700 -0.105 0.000 1.001 18 T CA -1.070 60.967 62.100 -0.105 0.000 1.041 18 T CB 1.594 70.396 68.868 -0.109 0.000 1.028 18 T HN 0.566 nan 8.240 nan 0.000 0.511 19 A N 1.978 124.713 122.820 -0.140 0.000 2.356 19 A HA 0.847 5.167 4.320 -0.000 0.000 0.323 19 A C -0.330 177.159 177.584 -0.158 0.000 1.119 19 A CA -1.122 50.834 52.037 -0.135 0.000 0.790 19 A CB 1.137 20.050 19.000 -0.146 0.000 1.273 19 A HN 0.749 nan 8.150 nan 0.000 0.452 20 R N 0.650 121.074 120.500 -0.127 0.000 2.670 20 R HA 0.697 5.037 4.340 -0.000 0.000 0.289 20 R C -1.439 174.793 176.300 -0.113 0.000 0.965 20 R CA -0.462 55.561 56.100 -0.129 0.000 0.899 20 R CB 1.353 31.603 30.300 -0.084 0.000 1.173 20 R HN 0.682 nan 8.270 nan 0.000 0.456 21 I N 0.556 121.044 120.570 -0.138 0.000 2.534 21 I HA 0.223 4.392 4.170 -0.000 0.000 0.288 21 I C 0.131 176.280 176.117 0.052 0.000 1.077 21 I CA -0.700 60.568 61.300 -0.053 0.000 1.051 21 I CB 2.534 40.478 38.000 -0.094 0.000 1.234 21 I HN 0.380 nan 8.210 nan 0.000 0.425 22 T N 4.322 118.956 114.554 0.133 0.000 2.902 22 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 22 T C -1.006 173.855 174.700 0.270 0.000 1.009 22 T CA -0.304 61.905 62.100 0.181 0.000 1.051 22 T CB 1.100 70.029 68.868 0.102 0.000 0.999 22 T HN 0.716 nan 8.240 nan 0.000 0.474 23 c N 4.707 123.469 118.600 0.270 0.000 2.534 23 c HA 0.754 5.323 4.570 -0.000 0.000 0.309 23 c C 0.755 174.905 174.090 0.100 0.000 1.072 23 c CA -0.567 55.862 56.329 0.167 0.000 1.441 23 c CB -1.116 41.435 42.510 0.069 0.000 1.906 23 c HN 1.066 nan 8.230 nan 0.000 0.429 24 G N 3.210 112.052 108.800 0.070 0.000 2.364 24 G HA2 0.559 4.519 3.960 -0.000 0.000 0.267 24 G HA3 0.559 4.519 3.960 -0.000 0.000 0.267 24 G C 0.130 175.031 174.900 0.001 0.000 1.233 24 G CA 0.226 45.348 45.100 0.036 0.000 0.885 24 G HN 1.292 nan 8.290 nan 0.000 0.490 25 G N 1.503 110.295 108.800 -0.013 0.000 2.753 25 G HA2 0.322 4.282 3.960 -0.000 0.000 0.295 25 G HA3 0.322 4.282 3.960 -0.000 0.000 0.295 25 G C -0.644 174.201 174.900 -0.091 0.000 1.437 25 G CA -0.859 44.189 45.100 -0.085 0.000 1.094 25 G HN 0.604 nan 8.290 nan 0.000 0.540 26 N N 2.333 120.908 118.700 -0.209 0.000 2.427 26 N HA -0.023 4.716 4.740 -0.000 0.000 0.269 26 N C 0.034 175.532 175.510 -0.020 0.000 1.235 26 N CA 0.260 53.238 53.050 -0.120 0.000 0.934 26 N CB 0.083 38.475 38.487 -0.159 0.000 1.121 26 N HN 0.549 nan 8.380 nan 0.000 0.480 27 N N 2.582 121.298 118.700 0.026 0.000 2.756 27 N HA -0.232 4.507 4.740 -0.000 0.000 0.248 27 N C 0.738 176.318 175.510 0.118 0.000 1.062 27 N CA 0.317 53.407 53.050 0.067 0.000 0.696 27 N CB -1.496 37.034 38.487 0.070 0.000 0.946 27 N HN 0.692 nan 8.380 nan 0.000 0.548 28 I N -0.488 120.150 120.570 0.114 0.000 3.111 28 I HA -0.092 4.078 4.170 -0.000 0.000 0.272 28 I C 1.998 178.173 176.117 0.097 0.000 1.268 28 I CA 1.003 62.390 61.300 0.145 0.000 1.467 28 I CB 0.028 38.103 38.000 0.124 0.000 1.087 28 I HN 0.386 nan 8.210 nan 0.000 0.467 29 A N 0.872 123.736 122.820 0.074 0.000 2.070 29 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 29 A C 1.797 179.412 177.584 0.052 0.000 1.159 29 A CA 1.631 53.701 52.037 0.056 0.000 0.656 29 A CB -0.525 18.501 19.000 0.044 0.000 0.800 29 A HN 0.520 nan 8.150 nan 0.000 0.453 30 N N -0.041 118.696 118.700 0.061 0.000 2.416 30 N HA 0.003 4.743 4.740 -0.000 0.000 0.177 30 N C 0.127 175.670 175.510 0.054 0.000 1.036 30 N CA 0.632 53.714 53.050 0.054 0.000 0.901 30 N CB 0.044 38.565 38.487 0.056 0.000 0.976 30 N HN 0.286 nan 8.380 nan 0.000 0.444 31 K N 1.821 122.257 120.400 0.060 0.000 2.118 31 K HA 0.213 4.533 4.320 -0.000 0.000 0.267 31 K C 0.083 176.714 176.600 0.051 0.000 0.991 31 K CA -0.444 55.871 56.287 0.048 0.000 0.916 31 K CB 0.883 33.392 32.500 0.014 0.000 1.041 31 K HN 0.020 nan 8.250 nan 0.000 0.455 32 N N 1.137 119.886 118.700 0.081 0.000 2.520 32 N HA 0.145 4.884 4.740 -0.000 0.000 0.273 32 N C -0.551 174.908 175.510 -0.085 0.000 1.155 32 N CA -0.022 53.058 53.050 0.051 0.000 0.967 32 N CB 1.012 39.634 38.487 0.225 0.000 1.092 32 N HN 0.119 nan 8.380 nan 0.000 0.457 33 V N 2.288 122.015 119.914 -0.312 0.000 2.823 33 V HA 0.468 4.588 4.120 -0.000 0.000 0.312 33 V C -0.796 174.875 176.094 -0.704 0.000 1.072 33 V CA -0.778 61.306 62.300 -0.360 0.000 0.937 33 V CB 2.009 33.725 31.823 -0.179 0.000 1.013 33 V HN 0.716 nan 8.190 nan 0.000 0.430 34 H N 0.372 119.273 119.070 -0.281 0.000 2.977 34 H HA 0.734 5.290 4.556 -0.000 0.000 0.350 34 H C -1.863 173.118 175.328 -0.577 0.000 1.238 34 H CA -0.855 55.029 56.048 -0.273 0.000 1.124 34 H CB 1.458 31.057 29.762 -0.272 0.000 1.866 34 H HN 0.626 nan 8.280 nan 0.000 0.550 35 W N 0.517 121.688 121.300 -0.215 0.000 2.998 35 W HA 0.555 5.215 4.660 -0.000 0.000 0.335 35 W C -1.512 174.818 176.519 -0.315 0.000 1.110 35 W CA -0.600 56.663 57.345 -0.136 0.000 1.230 35 W CB 1.114 30.592 29.460 0.030 0.000 1.405 35 W HN 0.403 nan 8.180 nan 0.000 0.493 36 Y N 1.006 121.592 120.300 0.476 0.000 2.485 36 Y HA 0.439 4.989 4.550 -0.000 0.000 0.345 36 Y C -0.057 176.062 175.900 0.366 0.000 0.998 36 Y CA -1.394 56.922 58.100 0.361 0.000 1.059 36 Y CB 2.260 40.902 38.460 0.304 0.000 1.234 36 Y HN 0.317 nan 8.280 nan 0.000 0.461 37 Q N 3.085 123.106 119.800 0.369 0.000 2.381 37 Q HA 0.252 4.591 4.340 -0.000 0.000 0.263 37 Q C -1.445 174.575 176.000 0.034 0.000 1.030 37 Q CA -0.684 55.170 55.803 0.085 0.000 0.772 37 Q CB 1.349 30.182 28.738 0.157 0.000 1.232 37 Q HN 0.808 nan 8.270 nan 0.000 0.476 38 Q N 4.681 124.474 119.800 -0.011 0.000 2.431 38 Q HA 0.280 4.619 4.340 -0.000 0.000 0.249 38 Q C -1.011 174.976 176.000 -0.022 0.000 1.025 38 Q CA -0.385 55.443 55.803 0.042 0.000 0.835 38 Q CB 0.960 29.792 28.738 0.157 0.000 1.207 38 Q HN 0.481 nan 8.270 nan 0.000 0.490 39 K N 3.677 124.068 120.400 -0.015 0.000 2.258 39 K HA 0.251 4.571 4.320 -0.000 0.000 0.264 39 K C -2.351 174.257 176.600 0.014 0.000 1.007 39 K CA -1.655 54.629 56.287 -0.005 0.000 0.941 39 K CB 0.342 32.850 32.500 0.014 0.000 0.966 39 K HN 0.440 nan 8.250 nan 0.000 0.480 40 P HA -0.089 nan 4.420 nan 0.000 0.258 40 P C 0.544 177.854 177.300 0.016 0.000 1.187 40 P CA 1.017 64.132 63.100 0.025 0.000 0.767 40 P CB 0.384 32.102 31.700 0.030 0.000 0.770 41 G N 2.702 111.509 108.800 0.012 0.000 3.206 41 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 41 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 41 G C 0.378 175.278 174.900 -0.000 0.000 1.350 41 G CA -0.269 44.833 45.100 0.004 0.000 0.836 41 G HN 0.543 nan 8.290 nan 0.000 0.548 42 Q N 0.929 120.732 119.800 0.004 0.000 2.722 42 Q HA 0.517 4.857 4.340 -0.000 0.000 0.214 42 Q C 0.602 176.600 176.000 -0.003 0.000 1.109 42 Q CA 0.223 56.028 55.803 0.003 0.000 1.066 42 Q CB 0.359 29.103 28.738 0.010 0.000 1.290 42 Q HN 1.059 nan 8.270 nan 0.000 0.620 43 A N 0.926 123.743 122.820 -0.005 0.000 2.303 43 A HA 0.544 4.864 4.320 -0.000 0.000 0.317 43 A C -2.251 175.334 177.584 0.002 0.000 1.149 43 A CA -1.542 50.486 52.037 -0.016 0.000 0.822 43 A CB 0.073 19.058 19.000 -0.025 0.000 1.131 43 A HN 0.405 nan 8.150 nan 0.000 0.493 44 P HA 0.241 nan 4.420 nan 0.000 0.269 44 P C -0.867 176.482 177.300 0.081 0.000 1.205 44 P CA 0.094 63.221 63.100 0.044 0.000 0.780 44 P CB 0.378 32.061 31.700 -0.028 0.000 0.858 45 V N 2.166 122.183 119.914 0.171 0.000 2.808 45 V HA 0.211 4.331 4.120 -0.000 0.000 0.308 45 V C -0.328 175.940 176.094 0.290 0.000 1.099 45 V CA -0.882 61.522 62.300 0.174 0.000 0.920 45 V CB 2.039 33.919 31.823 0.096 0.000 1.014 45 V HN 0.369 nan 8.190 nan 0.000 0.425 46 L N 5.626 127.009 121.223 0.267 0.000 2.410 46 L HA 0.391 4.731 4.340 -0.000 0.000 0.273 46 L C 0.833 177.740 176.870 0.063 0.000 1.144 46 L CA 0.847 55.796 54.840 0.182 0.000 0.863 46 L CB 1.451 43.581 42.059 0.119 0.000 1.140 46 L HN 0.644 nan 8.230 nan 0.000 0.463 47 V N 2.960 122.893 119.914 0.031 0.000 3.219 47 V HA 0.480 4.599 4.120 -0.000 0.000 0.240 47 V C 0.599 176.692 176.094 -0.003 0.000 1.222 47 V CA 0.064 62.312 62.300 -0.087 0.000 1.181 47 V CB -0.052 31.641 31.823 -0.217 0.000 0.941 47 V HN 0.538 nan 8.190 nan 0.000 0.471 48 I N 1.447 122.088 120.570 0.120 0.000 2.610 48 I HA 0.558 4.728 4.170 -0.000 0.000 0.289 48 I C -1.194 175.090 176.117 0.279 0.000 1.163 48 I CA -0.850 60.555 61.300 0.175 0.000 1.044 48 I CB 2.365 40.437 38.000 0.121 0.000 1.251 48 I HN 0.461 nan 8.210 nan 0.000 0.424 49 Y N 3.335 123.695 120.300 0.100 0.000 2.634 49 Y HA 0.603 5.153 4.550 -0.000 0.000 0.340 49 Y C -0.431 175.535 175.900 0.111 0.000 1.058 49 Y CA -1.410 56.775 58.100 0.142 0.000 1.081 49 Y CB 0.578 39.103 38.460 0.109 0.000 1.295 49 Y HN 0.465 nan 8.280 nan 0.000 0.487 50 Y N 2.167 122.453 120.300 -0.024 0.000 3.305 50 Y HA -0.306 4.244 4.550 -0.000 0.000 0.212 50 Y C 0.612 176.398 175.900 -0.190 0.000 1.248 50 Y CA 1.309 59.319 58.100 -0.151 0.000 1.359 50 Y CB -2.057 36.365 38.460 -0.063 0.000 1.407 50 Y HN 0.968 nan 8.280 nan 0.000 0.572 51 D N -1.790 118.574 120.400 -0.060 0.000 3.000 51 D HA -0.232 4.408 4.640 -0.000 0.000 0.201 51 D C 0.917 177.240 176.300 0.039 0.000 1.381 51 D CA 2.021 56.029 54.000 0.014 0.000 2.051 51 D CB -1.244 39.565 40.800 0.016 0.000 1.331 51 D HN 0.616 nan 8.370 nan 0.000 0.502 52 D N -0.131 120.257 120.400 -0.019 0.000 2.480 52 D HA 0.092 4.732 4.640 -0.000 0.000 0.276 52 D C -0.421 175.821 176.300 -0.097 0.000 1.294 52 D CA -0.124 53.854 54.000 -0.036 0.000 0.829 52 D CB -0.133 40.650 40.800 -0.027 0.000 1.242 52 D HN 0.082 nan 8.370 nan 0.000 0.513 53 D N 1.356 121.628 120.400 -0.214 0.000 2.341 53 D HA 0.355 4.995 4.640 -0.000 0.000 0.245 53 D C -0.101 175.974 176.300 -0.375 0.000 1.106 53 D CA 0.060 53.827 54.000 -0.389 0.000 0.905 53 D CB 1.455 41.812 40.800 -0.737 0.000 1.202 53 D HN 0.016 nan 8.370 nan 0.000 0.426 54 R N 1.652 122.056 120.500 -0.159 0.000 2.513 54 R HA 0.441 4.781 4.340 -0.000 0.000 0.301 54 R C -2.715 173.712 176.300 0.212 0.000 0.968 54 R CA -1.730 54.398 56.100 0.048 0.000 0.872 54 R CB 1.219 31.543 30.300 0.039 0.000 1.177 54 R HN 0.204 nan 8.270 nan 0.000 0.444 55 P HA 0.031 nan 4.420 nan 0.000 0.272 55 P C -0.669 176.696 177.300 0.109 0.000 1.230 55 P CA -0.331 62.907 63.100 0.230 0.000 0.788 55 P CB 1.074 32.853 31.700 0.132 0.000 0.949 56 S N 0.425 116.174 115.700 0.082 0.000 2.579 56 S HA 0.385 4.855 4.470 -0.000 0.000 0.275 56 S C 1.442 176.064 174.600 0.036 0.000 1.345 56 S CA 0.898 59.131 58.200 0.055 0.000 1.031 56 S CB -0.763 62.465 63.200 0.047 0.000 0.892 56 S HN 0.883 nan 8.310 nan 0.000 0.529 57 G N 2.511 111.331 108.800 0.035 0.000 2.241 57 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.244 57 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.244 57 G C 0.113 175.028 174.900 0.025 0.000 0.998 57 G CA 0.144 45.262 45.100 0.029 0.000 0.621 57 G HN 0.664 nan 8.290 nan 0.000 0.519 58 I N 2.818 123.395 120.570 0.011 0.000 2.337 58 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 58 I C -1.676 174.499 176.117 0.097 0.000 1.046 58 I CA -2.671 58.615 61.300 -0.023 0.000 1.324 58 I CB 0.395 38.316 38.000 -0.132 0.000 1.409 58 I HN -0.097 nan 8.210 nan 0.000 0.494 59 P HA 0.014 nan 4.420 nan 0.000 0.267 59 P C 0.462 177.913 177.300 0.251 0.000 1.201 59 P CA -0.035 63.200 63.100 0.226 0.000 0.775 59 P CB 0.713 32.575 31.700 0.270 0.000 0.854 60 D N 1.336 121.816 120.400 0.134 0.000 2.351 60 D HA -0.122 4.518 4.640 -0.000 0.000 0.216 60 D C 1.318 177.655 176.300 0.062 0.000 0.968 60 D CA 0.903 54.958 54.000 0.091 0.000 0.899 60 D CB -0.184 40.642 40.800 0.044 0.000 0.907 60 D HN 0.399 nan 8.370 nan 0.000 0.514 61 R N -0.310 120.208 120.500 0.030 0.000 2.357 61 R HA 0.024 4.364 4.340 -0.000 0.000 0.202 61 R C 0.024 176.106 176.300 -0.362 0.000 1.047 61 R CA 0.227 56.225 56.100 -0.171 0.000 1.034 61 R CB -0.100 30.048 30.300 -0.253 0.000 0.875 61 R HN 0.108 nan 8.270 nan 0.000 0.473 62 F N -0.115 119.803 119.950 -0.053 0.000 2.480 62 F HA 0.314 4.841 4.527 -0.000 0.000 0.329 62 F C 0.426 176.170 175.800 -0.094 0.000 1.091 62 F CA -0.652 57.297 58.000 -0.085 0.000 0.972 62 F CB 1.911 40.878 39.000 -0.055 0.000 1.150 62 F HN -0.174 nan 8.300 nan 0.000 0.467 63 S N 0.610 116.323 115.700 0.022 0.000 2.547 63 S HA 0.883 5.353 4.470 -0.000 0.000 0.270 63 S C -0.921 173.612 174.600 -0.112 0.000 1.150 63 S CA -0.879 57.298 58.200 -0.039 0.000 0.850 63 S CB 1.573 64.736 63.200 -0.062 0.000 1.118 63 S HN 1.007 nan 8.310 nan 0.000 0.461 64 G N 0.355 109.106 108.800 -0.082 0.000 2.563 64 G HA2 0.773 4.732 3.960 -0.000 0.000 0.302 64 G HA3 0.773 4.732 3.960 -0.000 0.000 0.302 64 G C -0.794 174.091 174.900 -0.025 0.000 1.301 64 G CA -0.503 44.545 45.100 -0.086 0.000 0.965 64 G HN 1.591 nan 8.290 nan 0.000 0.480 65 S N -0.230 115.479 115.700 0.015 0.000 2.618 65 S HA 0.800 5.270 4.470 -0.000 0.000 0.277 65 S C -1.256 173.401 174.600 0.094 0.000 1.138 65 S CA -1.022 57.200 58.200 0.036 0.000 0.844 65 S CB 2.528 65.732 63.200 0.007 0.000 1.127 65 S HN 0.828 nan 8.310 nan 0.000 0.474 66 N N 0.138 118.879 118.700 0.069 0.000 2.648 66 N HA 0.542 5.282 4.740 -0.000 0.000 0.272 66 N C -1.797 173.745 175.510 0.053 0.000 1.118 66 N CA 0.141 53.239 53.050 0.079 0.000 0.973 66 N CB 1.868 40.402 38.487 0.078 0.000 1.565 66 N HN 1.148 nan 8.380 nan 0.000 0.542 67 S N 1.301 117.033 115.700 0.053 0.000 2.552 67 S HA 0.727 5.197 4.470 -0.000 0.000 0.272 67 S C 0.722 175.346 174.600 0.039 0.000 1.150 67 S CA -0.013 58.210 58.200 0.039 0.000 0.849 67 S CB 1.019 64.236 63.200 0.028 0.000 1.113 67 S HN 1.302 nan 8.310 nan 0.000 0.458 68 G N 3.060 111.880 108.800 0.033 0.000 2.686 68 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.329 68 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.329 68 G C 0.149 175.070 174.900 0.034 0.000 1.187 68 G CA 0.981 46.099 45.100 0.029 0.000 0.965 68 G HN 1.239 nan 8.290 nan 0.000 0.549 69 N N 0.246 118.964 118.700 0.031 0.000 2.365 69 N HA 0.475 5.215 4.740 -0.000 0.000 0.257 69 N C -0.467 175.066 175.510 0.038 0.000 1.287 69 N CA 0.695 53.761 53.050 0.028 0.000 0.882 69 N CB 1.593 40.086 38.487 0.010 0.000 1.250 69 N HN 0.631 nan 8.380 nan 0.000 0.507 70 T N -0.326 114.261 114.554 0.055 0.000 3.705 70 T HA 0.586 4.936 4.350 -0.000 0.000 0.342 70 T C -1.640 173.122 174.700 0.103 0.000 1.043 70 T CA -0.494 61.651 62.100 0.076 0.000 1.071 70 T CB 0.709 69.615 68.868 0.063 0.000 1.124 70 T HN 0.095 nan 8.240 nan 0.000 0.467 71 A N 3.664 126.577 122.820 0.155 0.000 2.303 71 A HA 0.838 5.158 4.320 -0.000 0.000 0.317 71 A C 0.171 177.951 177.584 0.326 0.000 1.149 71 A CA -0.487 51.686 52.037 0.227 0.000 0.822 71 A CB 1.026 20.183 19.000 0.263 0.000 1.131 71 A HN 0.802 nan 8.150 nan 0.000 0.493 72 T N 1.817 116.502 114.554 0.218 0.000 2.861 72 T HA 0.509 4.859 4.350 -0.000 0.000 0.287 72 T C -1.065 173.484 174.700 -0.252 0.000 1.003 72 T CA -0.290 61.836 62.100 0.043 0.000 0.977 72 T CB 1.240 70.100 68.868 -0.014 0.000 0.996 72 T HN 0.632 nan 8.240 nan 0.000 0.448 73 L N 2.953 123.783 121.223 -0.654 0.000 2.322 73 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 73 L C -0.542 176.028 176.870 -0.501 0.000 1.014 73 L CA 0.155 54.465 54.840 -0.883 0.000 0.815 73 L CB 1.533 42.587 42.059 -1.675 0.000 1.247 73 L HN 0.623 nan 8.230 nan 0.000 0.421 74 T N 6.466 120.800 114.554 -0.366 0.000 2.824 74 T HA 0.639 4.989 4.350 -0.000 0.000 0.282 74 T C -0.349 174.158 174.700 -0.322 0.000 0.993 74 T CA -0.174 61.755 62.100 -0.284 0.000 0.967 74 T CB 0.962 69.712 68.868 -0.198 0.000 0.960 74 T HN 0.451 nan 8.240 nan 0.000 0.441 75 I N 3.072 123.430 120.570 -0.352 0.000 2.406 75 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 75 I C 0.407 176.333 176.117 -0.319 0.000 0.999 75 I CA -0.766 60.256 61.300 -0.463 0.000 1.124 75 I CB 1.904 39.588 38.000 -0.526 0.000 1.289 75 I HN 0.651 nan 8.210 nan 0.000 0.441 76 S N 4.466 119.983 115.700 -0.305 0.000 2.664 76 S HA 0.617 5.087 4.470 -0.000 0.000 0.304 76 S C 0.196 174.696 174.600 -0.167 0.000 1.099 76 S CA -0.839 57.246 58.200 -0.193 0.000 1.003 76 S CB 1.701 64.813 63.200 -0.148 0.000 1.092 76 S HN 0.733 nan 8.310 nan 0.000 0.525 77 R N -0.443 119.991 120.500 -0.110 0.000 3.516 77 R HA -0.113 4.227 4.340 -0.000 0.000 0.271 77 R C -0.567 175.686 176.300 -0.079 0.000 1.098 77 R CA 0.486 56.538 56.100 -0.079 0.000 0.732 77 R CB -2.571 27.690 30.300 -0.065 0.000 1.152 77 R HN 0.546 nan 8.270 nan 0.000 0.455 78 V N 1.345 121.205 119.914 -0.091 0.000 2.584 78 V HA -0.125 3.995 4.120 -0.000 0.000 0.303 78 V C 1.389 177.465 176.094 -0.030 0.000 1.035 78 V CA 1.031 63.284 62.300 -0.078 0.000 1.172 78 V CB 0.358 32.138 31.823 -0.072 0.000 0.896 78 V HN 0.255 nan 8.190 nan 0.000 0.486 79 E N 3.236 123.431 120.200 -0.009 0.000 2.700 79 E HA 0.604 4.954 4.350 -0.000 0.000 0.253 79 E C 1.228 177.852 176.600 0.041 0.000 1.175 79 E CA -0.269 56.142 56.400 0.019 0.000 1.010 79 E CB 0.866 30.584 29.700 0.030 0.000 1.284 79 E HN 0.600 nan 8.360 nan 0.000 0.557 80 A N 0.355 123.203 122.820 0.048 0.000 1.898 80 A HA -0.006 4.313 4.320 -0.000 0.000 0.214 80 A C 1.927 179.558 177.584 0.077 0.000 1.183 80 A CA 1.397 53.471 52.037 0.061 0.000 0.622 80 A CB -0.916 18.116 19.000 0.054 0.000 0.824 80 A HN 0.638 nan 8.150 nan 0.000 0.444 81 G N -0.724 108.122 108.800 0.077 0.000 2.990 81 G HA2 0.094 4.054 3.960 -0.000 0.000 0.206 81 G HA3 0.094 4.054 3.960 -0.000 0.000 0.206 81 G C 0.256 175.230 174.900 0.123 0.000 1.169 81 G CA 0.722 45.876 45.100 0.089 0.000 0.819 81 G HN 0.421 nan 8.290 nan 0.000 0.517 82 D N 0.084 120.564 120.400 0.133 0.000 2.349 82 D HA 0.073 4.713 4.640 -0.000 0.000 0.214 82 D C 0.821 177.260 176.300 0.231 0.000 1.063 82 D CA -0.025 54.093 54.000 0.197 0.000 0.847 82 D CB 0.320 41.205 40.800 0.141 0.000 0.933 82 D HN 0.368 nan 8.370 nan 0.000 0.513 83 E N 0.858 121.154 120.200 0.160 0.000 2.351 83 E HA 0.387 4.737 4.350 -0.000 0.000 0.266 83 E C -0.120 176.544 176.600 0.107 0.000 1.031 83 E CA -0.022 56.467 56.400 0.147 0.000 0.911 83 E CB 0.849 30.619 29.700 0.117 0.000 0.986 83 E HN 0.141 nan 8.360 nan 0.000 0.446 84 A N 3.866 126.734 122.820 0.080 0.000 2.457 84 A HA 0.370 4.689 4.320 -0.000 0.000 0.305 84 A C -1.684 175.770 177.584 -0.217 0.000 1.110 84 A CA -0.964 51.006 52.037 -0.112 0.000 0.616 84 A CB 1.035 19.877 19.000 -0.263 0.000 1.371 84 A HN 0.490 nan 8.150 nan 0.000 0.525 85 D N -0.221 119.975 120.400 -0.340 0.000 2.192 85 D HA 0.643 5.283 4.640 -0.000 0.000 0.246 85 D C -1.626 174.348 176.300 -0.544 0.000 1.042 85 D CA 0.554 54.362 54.000 -0.321 0.000 0.847 85 D CB 1.001 41.702 40.800 -0.165 0.000 1.186 85 D HN 0.354 nan 8.370 nan 0.000 0.461 86 Y N 1.304 121.505 120.300 -0.164 0.000 2.332 86 Y HA 0.382 4.932 4.550 -0.000 0.000 0.326 86 Y C -0.835 175.057 175.900 -0.014 0.000 0.978 86 Y CA -0.990 57.143 58.100 0.054 0.000 1.205 86 Y CB 0.849 39.428 38.460 0.199 0.000 1.131 86 Y HN 0.286 nan 8.280 nan 0.000 0.462 87 Y N 2.016 122.595 120.300 0.465 0.000 2.341 87 Y HA 0.507 5.057 4.550 -0.000 0.000 0.337 87 Y C 0.294 176.361 175.900 0.277 0.000 1.014 87 Y CA -1.409 56.920 58.100 0.383 0.000 1.111 87 Y CB 1.184 39.894 38.460 0.417 0.000 1.194 87 Y HN 0.688 nan 8.280 nan 0.000 0.462 88 c N 3.016 121.673 118.600 0.095 0.000 2.330 88 c HA 0.670 5.240 4.570 -0.000 0.000 0.344 88 c C -0.454 173.512 174.090 -0.207 0.000 1.273 88 c CA -0.673 55.385 56.329 -0.451 0.000 1.879 88 c CB 0.700 42.587 42.510 -1.038 0.000 2.376 88 c HN 0.841 nan 8.230 nan 0.000 0.534 89 Q N 2.663 122.314 119.800 -0.248 0.000 2.375 89 Q HA 0.754 5.094 4.340 -0.000 0.000 0.271 89 Q C -0.760 175.168 176.000 -0.120 0.000 1.074 89 Q CA -0.298 55.317 55.803 -0.315 0.000 0.808 89 Q CB 2.344 30.729 28.738 -0.587 0.000 1.327 89 Q HN 1.129 nan 8.270 nan 0.000 0.441 90 V N 0.158 120.012 119.914 -0.100 0.000 3.119 90 V HA 0.746 4.865 4.120 -0.000 0.000 0.311 90 V C -1.327 174.817 176.094 0.085 0.000 1.259 90 V CA -0.990 61.325 62.300 0.026 0.000 1.067 90 V CB 2.523 34.332 31.823 -0.022 0.000 1.123 90 V HN 0.869 nan 8.190 nan 0.000 0.463 91 W N 1.861 123.096 121.300 -0.109 0.000 2.830 91 W HA 0.571 5.230 4.660 -0.000 0.000 0.335 91 W C -1.981 174.437 176.519 -0.168 0.000 1.043 91 W CA -0.343 56.941 57.345 -0.103 0.000 1.239 91 W CB 1.866 31.300 29.460 -0.044 0.000 1.378 91 W HN 0.861 nan 8.180 nan 0.000 0.456 92 D N 2.630 122.510 120.400 -0.867 0.000 2.198 92 D HA 0.302 4.942 4.640 -0.000 0.000 0.245 92 D C 0.402 176.107 176.300 -0.991 0.000 1.079 92 D CA -0.030 53.485 54.000 -0.809 0.000 0.854 92 D CB 2.179 42.638 40.800 -0.570 0.000 1.148 92 D HN 0.212 nan 8.370 nan 0.000 0.456 93 S N 2.225 117.605 115.700 -0.533 0.000 2.470 93 S HA 0.002 4.472 4.470 -0.000 0.000 0.222 93 S C 1.257 175.732 174.600 -0.209 0.000 1.024 93 S CA 0.000 58.025 58.200 -0.292 0.000 0.931 93 S CB -0.115 63.066 63.200 -0.031 0.000 0.791 93 S HN 0.562 nan 8.310 nan 0.000 0.513 94 N N 0.720 119.302 118.700 -0.197 0.000 2.521 94 N HA 0.070 4.809 4.740 -0.000 0.000 0.188 94 N C -0.758 174.651 175.510 -0.168 0.000 1.146 94 N CA 0.288 53.260 53.050 -0.130 0.000 0.893 94 N CB 0.189 38.632 38.487 -0.073 0.000 0.975 94 N HN 0.206 nan 8.380 nan 0.000 0.451 95 H N -2.627 115.972 119.070 -0.785 0.000 2.956 95 H HA -0.092 4.464 4.556 -0.000 0.000 0.207 95 H C -1.425 173.655 175.328 -0.414 0.000 1.138 95 H CA -0.496 55.295 56.048 -0.428 0.000 1.627 95 H CB -0.450 29.173 29.762 -0.233 0.000 1.689 95 H HN -0.281 nan 8.280 nan 0.000 0.385 96 V N 2.648 122.590 119.914 0.047 0.000 2.378 96 V HA 0.491 4.611 4.120 -0.000 0.000 0.288 96 V C -0.036 176.079 176.094 0.035 0.000 1.016 96 V CA -0.701 61.671 62.300 0.119 0.000 0.840 96 V CB 1.697 33.657 31.823 0.229 0.000 0.994 96 V HN 0.445 nan 8.190 nan 0.000 0.431 97 V N 5.951 125.860 119.914 -0.009 0.000 2.357 97 V HA 0.487 4.607 4.120 -0.000 0.000 0.284 97 V C -0.229 175.865 176.094 0.000 0.000 1.018 97 V CA -0.405 61.926 62.300 0.051 0.000 0.841 97 V CB 1.132 33.022 31.823 0.111 0.000 0.991 97 V HN 0.625 nan 8.190 nan 0.000 0.437 98 F N 2.115 122.092 119.950 0.044 0.000 2.362 98 F HA 0.731 5.257 4.527 -0.000 0.000 0.311 98 F C 1.196 177.053 175.800 0.095 0.000 1.161 98 F CA 0.198 58.239 58.000 0.067 0.000 1.085 98 F CB 0.998 40.007 39.000 0.015 0.000 1.311 98 F HN 0.548 nan 8.300 nan 0.000 0.524 99 G N -0.626 108.394 108.800 0.367 0.000 2.471 99 G HA2 0.426 4.386 3.960 -0.000 0.000 0.332 99 G HA3 0.426 4.386 3.960 -0.000 0.000 0.332 99 G C 0.770 175.872 174.900 0.335 0.000 1.176 99 G CA -0.344 44.916 45.100 0.268 0.000 0.949 99 G HN 0.870 nan 8.290 nan 0.000 0.488 100 G N -0.692 108.244 108.800 0.227 0.000 2.469 100 G HA2 0.366 4.325 3.960 -0.000 0.000 0.220 100 G HA3 0.366 4.325 3.960 -0.000 0.000 0.220 100 G C 1.096 176.157 174.900 0.267 0.000 1.136 100 G CA 1.252 46.478 45.100 0.210 0.000 0.759 100 G HN 2.137 nan 8.290 nan 0.000 0.562 101 G N -3.030 105.873 108.800 0.172 0.000 2.570 101 G HA2 0.349 4.309 3.960 -0.000 0.000 0.686 101 G HA3 0.349 4.309 3.960 -0.000 0.000 0.686 101 G C -0.700 174.150 174.900 -0.083 0.000 1.257 101 G CA -0.300 44.695 45.100 -0.176 0.000 0.846 101 G HN 0.852 nan 8.290 nan 0.000 0.627 102 T N 1.201 115.675 114.554 -0.134 0.000 3.032 102 T HA 0.547 4.896 4.350 -0.000 0.000 0.312 102 T C -0.397 174.335 174.700 0.054 0.000 1.078 102 T CA -0.650 61.465 62.100 0.025 0.000 1.028 102 T CB 1.911 70.848 68.868 0.116 0.000 1.091 102 T HN 0.667 nan 8.240 nan 0.000 0.457 103 Q N 1.915 121.749 119.800 0.057 0.000 2.296 103 Q HA 0.427 4.767 4.340 -0.000 0.000 0.257 103 Q C -0.933 175.132 176.000 0.109 0.000 0.942 103 Q CA -0.832 55.015 55.803 0.073 0.000 0.939 103 Q CB 1.540 30.305 28.738 0.046 0.000 1.198 103 Q HN 0.403 nan 8.270 nan 0.000 0.429 104 L N 3.731 125.061 121.223 0.178 0.000 2.261 104 L HA 0.297 4.636 4.340 -0.000 0.000 0.289 104 L C -0.393 176.544 176.870 0.111 0.000 1.059 104 L CA 0.568 55.507 54.840 0.166 0.000 0.816 104 L CB 1.020 43.256 42.059 0.295 0.000 1.191 104 L HN 0.529 nan 8.230 nan 0.000 0.431 105 T N 4.859 119.450 114.554 0.062 0.000 2.876 105 T HA 0.689 5.039 4.350 -0.000 0.000 0.277 105 T C -0.628 174.106 174.700 0.056 0.000 0.997 105 T CA -0.636 61.490 62.100 0.043 0.000 0.966 105 T CB 1.082 69.942 68.868 -0.014 0.000 1.312 105 T HN 0.418 nan 8.240 nan 0.000 0.598 106 L N 0.708 122.001 121.223 0.117 0.000 2.620 106 L HA 0.514 4.854 4.340 -0.000 0.000 0.261 106 L C 0.430 177.366 176.870 0.111 0.000 0.978 106 L CA -0.742 54.204 54.840 0.176 0.000 0.897 106 L CB 1.536 43.686 42.059 0.151 0.000 1.207 106 L HN 0.918 nan 8.230 nan 0.000 0.425 107 G N 1.724 110.587 108.800 0.106 0.000 3.899 107 G HA2 0.360 4.319 3.960 -0.000 0.000 0.293 107 G HA3 0.360 4.319 3.960 -0.000 0.000 0.293 107 G C -0.060 174.799 174.900 -0.070 0.000 1.054 107 G CA 0.153 45.267 45.100 0.024 0.000 0.846 107 G HN 0.487 nan 8.290 nan 0.000 0.525 108 Q N 0.245 119.935 119.800 -0.183 0.000 2.435 108 Q HA 0.314 4.654 4.340 -0.000 0.000 0.282 108 Q C -2.758 173.038 176.000 -0.341 0.000 1.020 108 Q CA -1.614 53.967 55.803 -0.369 0.000 0.820 108 Q CB 3.196 31.491 28.738 -0.738 0.000 1.436 108 Q HN 0.076 nan 8.270 nan 0.000 0.395 109 P HA 0.052 nan 4.420 nan 0.000 0.276 109 P C -1.174 176.064 177.300 -0.102 0.000 1.243 109 P CA -0.140 62.891 63.100 -0.115 0.000 0.768 109 P CB 0.362 32.019 31.700 -0.071 0.000 0.856 110 K N 1.993 122.419 120.400 0.044 0.000 2.368 110 K HA 0.592 4.912 4.320 -0.000 0.000 0.282 110 K C -0.227 176.479 176.600 0.177 0.000 1.035 110 K CA -0.640 55.776 56.287 0.214 0.000 0.973 110 K CB 0.678 33.333 32.500 0.257 0.000 0.957 110 K HN 0.432 nan 8.250 nan 0.000 0.474 111 A N 2.134 125.097 122.820 0.239 0.000 2.389 111 A HA 0.801 5.121 4.320 -0.000 0.000 0.293 111 A C -1.142 176.565 177.584 0.205 0.000 1.186 111 A CA -0.816 51.324 52.037 0.173 0.000 0.828 111 A CB 1.582 20.654 19.000 0.120 0.000 1.369 111 A HN 0.906 nan 8.150 nan 0.000 0.446 112 A N 0.231 123.128 122.820 0.128 0.000 2.337 112 A HA 0.844 5.164 4.320 -0.000 0.000 0.331 112 A C -2.704 174.899 177.584 0.033 0.000 1.137 112 A CA -1.794 50.292 52.037 0.081 0.000 0.807 112 A CB 0.304 19.357 19.000 0.088 0.000 1.250 112 A HN 0.545 nan 8.150 nan 0.000 0.468 113 P HA 0.273 nan 4.420 nan 0.000 0.274 113 P C -0.438 176.871 177.300 0.015 0.000 1.264 113 P CA -0.083 62.995 63.100 -0.037 0.000 0.795 113 P CB 0.450 32.025 31.700 -0.208 0.000 1.064 114 S N -0.604 115.114 115.700 0.030 0.000 2.461 114 S HA 0.255 4.725 4.470 -0.000 0.000 0.216 114 S C -0.801 173.802 174.600 0.005 0.000 1.201 114 S CA -0.557 57.656 58.200 0.021 0.000 1.171 114 S CB 0.272 63.498 63.200 0.044 0.000 1.169 114 S HN 0.086 nan 8.310 nan 0.000 0.456 115 V N 3.028 122.924 119.914 -0.031 0.000 2.488 115 V HA 0.451 4.571 4.120 -0.000 0.000 0.277 115 V C 0.326 176.389 176.094 -0.051 0.000 1.046 115 V CA -0.005 62.265 62.300 -0.051 0.000 0.986 115 V CB 1.153 32.923 31.823 -0.088 0.000 0.989 115 V HN 0.750 nan 8.190 nan 0.000 0.475 116 T N 6.513 121.042 114.554 -0.042 0.000 2.847 116 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 116 T C -0.790 173.844 174.700 -0.110 0.000 0.998 116 T CA -0.310 61.729 62.100 -0.101 0.000 0.967 116 T CB 1.305 70.126 68.868 -0.078 0.000 0.954 116 T HN 0.399 nan 8.240 nan 0.000 0.441 117 L N 4.700 125.818 121.223 -0.176 0.000 2.294 117 L HA 0.649 4.989 4.340 -0.000 0.000 0.283 117 L C -1.431 175.356 176.870 -0.137 0.000 1.015 117 L CA -0.716 54.091 54.840 -0.056 0.000 0.831 117 L CB -0.119 41.946 42.059 0.010 0.000 1.217 117 L HN 0.494 nan 8.230 nan 0.000 0.420 118 F N 6.955 126.940 119.950 0.057 0.000 2.385 118 F HA 0.622 5.149 4.527 -0.000 0.000 0.336 118 F C -1.714 174.093 175.800 0.012 0.000 1.100 118 F CA -1.367 56.652 58.000 0.031 0.000 1.116 118 F CB 0.873 39.879 39.000 0.011 0.000 1.166 118 F HN 0.451 nan 8.300 nan 0.000 0.511 119 P HA 0.325 nan 4.420 nan 0.000 0.284 119 P C -2.789 174.413 177.300 -0.163 0.000 1.287 119 P CA -2.289 60.788 63.100 -0.038 0.000 0.824 119 P CB 0.367 32.092 31.700 0.041 0.000 1.180 120 P HA 0.027 nan 4.420 nan 0.000 0.263 120 P C 0.393 177.562 177.300 -0.218 0.000 1.195 120 P CA 0.496 63.350 63.100 -0.409 0.000 0.762 120 P CB -0.084 31.176 31.700 -0.734 0.000 0.799 121 S N 1.640 117.263 115.700 -0.127 0.000 2.596 121 S HA 0.083 4.553 4.470 -0.000 0.000 0.260 121 S C 1.352 175.917 174.600 -0.059 0.000 1.336 121 S CA -0.207 57.956 58.200 -0.062 0.000 0.993 121 S CB 0.269 63.439 63.200 -0.049 0.000 0.923 121 S HN 0.336 nan 8.310 nan 0.000 0.567 122 S N 0.970 116.656 115.700 -0.023 0.000 2.368 122 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 122 S C 1.802 176.390 174.600 -0.020 0.000 1.030 122 S CA 1.499 59.692 58.200 -0.011 0.000 0.999 122 S CB -0.526 62.677 63.200 0.006 0.000 0.844 122 S HN 0.810 nan 8.310 nan 0.000 0.459 123 E N 1.028 121.212 120.200 -0.026 0.000 2.028 123 E HA -0.130 4.219 4.350 -0.000 0.000 0.190 123 E C 2.193 178.769 176.600 -0.039 0.000 0.984 123 E CA 0.757 57.141 56.400 -0.028 0.000 0.800 123 E CB -0.200 29.484 29.700 -0.027 0.000 0.758 123 E HN 0.553 nan 8.360 nan 0.000 0.448 124 E N 1.209 121.376 120.200 -0.056 0.000 2.171 124 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 124 E C 2.102 178.658 176.600 -0.072 0.000 0.997 124 E CA 0.828 57.185 56.400 -0.070 0.000 0.810 124 E CB -0.030 29.613 29.700 -0.094 0.000 0.738 124 E HN 0.216 nan 8.360 nan 0.000 0.467 125 L N 0.351 121.529 121.223 -0.075 0.000 2.093 125 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 125 L C 2.718 179.573 176.870 -0.025 0.000 1.085 125 L CA 1.078 55.882 54.840 -0.059 0.000 0.755 125 L CB -0.275 41.753 42.059 -0.052 0.000 0.904 125 L HN 0.181 nan 8.230 nan 0.000 0.435 126 Q N 0.509 120.297 119.800 -0.020 0.000 2.364 126 Q HA -0.093 4.247 4.340 -0.000 0.000 0.207 126 Q C 1.657 177.649 176.000 -0.014 0.000 0.970 126 Q CA 1.390 57.187 55.803 -0.009 0.000 0.888 126 Q CB -0.063 28.670 28.738 -0.008 0.000 0.951 126 Q HN 0.417 nan 8.270 nan 0.000 0.469 127 A N -0.244 122.562 122.820 -0.024 0.000 2.337 127 A HA 0.208 4.528 4.320 -0.000 0.000 0.227 127 A C 0.518 178.087 177.584 -0.026 0.000 1.259 127 A CA 0.443 52.465 52.037 -0.026 0.000 0.870 127 A CB -0.307 18.673 19.000 -0.034 0.000 0.927 127 A HN 0.487 nan 8.150 nan 0.000 0.497 128 N N -0.716 117.971 118.700 -0.021 0.000 2.741 128 N HA -0.128 4.611 4.740 -0.000 0.000 0.250 128 N C -0.854 174.639 175.510 -0.028 0.000 1.115 128 N CA 1.122 54.163 53.050 -0.015 0.000 0.724 128 N CB -0.861 37.622 38.487 -0.008 0.000 1.090 128 N HN 0.459 nan 8.380 nan 0.000 0.558 129 K N -0.314 120.056 120.400 -0.049 0.000 2.435 129 K HA 0.873 5.193 4.320 -0.000 0.000 0.251 129 K C -0.778 175.754 176.600 -0.113 0.000 0.954 129 K CA -0.390 55.855 56.287 -0.071 0.000 0.820 129 K CB 2.011 34.468 32.500 -0.072 0.000 1.292 129 K HN 0.168 nan 8.250 nan 0.000 0.436 130 A N 0.903 123.638 122.820 -0.141 0.000 2.398 130 A HA 0.718 5.037 4.320 -0.000 0.000 0.301 130 A C -1.079 176.367 177.584 -0.231 0.000 1.041 130 A CA -0.544 51.351 52.037 -0.237 0.000 0.711 130 A CB 1.426 20.259 19.000 -0.279 0.000 1.240 130 A HN 0.482 nan 8.150 nan 0.000 0.420 131 T N 2.987 117.388 114.554 -0.255 0.000 3.031 131 T HA 0.429 4.779 4.350 -0.000 0.000 0.305 131 T C -0.653 173.930 174.700 -0.196 0.000 0.985 131 T CA -0.223 61.761 62.100 -0.193 0.000 1.008 131 T CB 0.496 69.306 68.868 -0.098 0.000 1.005 131 T HN 0.515 nan 8.240 nan 0.000 0.444 132 L N 3.035 124.113 121.223 -0.242 0.000 2.326 132 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 132 L C -0.301 176.547 176.870 -0.036 0.000 1.092 132 L CA -0.808 53.940 54.840 -0.153 0.000 0.810 132 L CB 1.122 43.057 42.059 -0.207 0.000 1.153 132 L HN 0.331 nan 8.230 nan 0.000 0.439 133 V N 2.720 122.711 119.914 0.128 0.000 2.357 133 V HA 0.150 4.269 4.120 -0.000 0.000 0.281 133 V C -0.220 176.013 176.094 0.232 0.000 1.015 133 V CA -0.601 61.754 62.300 0.093 0.000 0.827 133 V CB 1.537 33.394 31.823 0.057 0.000 1.018 133 V HN 0.885 nan 8.190 nan 0.000 0.432 134 c N 7.238 126.000 118.600 0.271 0.000 2.435 134 c HA 0.694 5.264 4.570 -0.000 0.000 0.375 134 c C -0.088 174.025 174.090 0.037 0.000 1.281 134 c CA -0.328 56.086 56.329 0.142 0.000 1.963 134 c CB -0.611 41.883 42.510 -0.026 0.000 2.490 134 c HN 0.826 nan 8.230 nan 0.000 0.557 135 L N 7.843 129.103 121.223 0.061 0.000 2.372 135 L HA 0.523 4.863 4.340 -0.000 0.000 0.273 135 L C -0.461 176.440 176.870 0.052 0.000 0.989 135 L CA -0.278 54.604 54.840 0.069 0.000 0.841 135 L CB 1.129 43.281 42.059 0.156 0.000 1.225 135 L HN 0.588 nan 8.230 nan 0.000 0.414 136 I N 2.371 122.974 120.570 0.054 0.000 2.336 136 I HA 0.555 4.725 4.170 -0.000 0.000 0.292 136 I C 0.223 176.470 176.117 0.217 0.000 0.991 136 I CA -0.203 61.138 61.300 0.068 0.000 1.227 136 I CB 1.693 39.664 38.000 -0.047 0.000 1.366 136 I HN 0.583 nan 8.210 nan 0.000 0.466 137 S N 2.775 118.610 115.700 0.225 0.000 2.651 137 S HA 0.428 4.898 4.470 -0.000 0.000 0.279 137 S C -0.749 173.989 174.600 0.229 0.000 1.148 137 S CA -0.878 57.459 58.200 0.227 0.000 0.837 137 S CB 1.975 65.246 63.200 0.118 0.000 1.138 137 S HN 0.734 nan 8.310 nan 0.000 0.478 138 D N 0.874 121.335 120.400 0.102 0.000 2.927 138 D HA -0.133 4.506 4.640 -0.000 0.000 0.236 138 D C -0.596 175.787 176.300 0.139 0.000 1.163 138 D CA 1.451 55.489 54.000 0.064 0.000 0.801 138 D CB -1.375 39.462 40.800 0.063 0.000 0.975 138 D HN 0.585 nan 8.370 nan 0.000 0.413 139 F N -1.019 118.956 119.950 0.041 0.000 2.650 139 F HA 0.800 5.327 4.527 -0.000 0.000 0.320 139 F C -1.133 174.740 175.800 0.122 0.000 1.091 139 F CA -1.338 56.632 58.000 -0.050 0.000 0.962 139 F CB 1.746 40.539 39.000 -0.346 0.000 1.363 139 F HN -0.064 nan 8.300 nan 0.000 0.482 140 Y N 1.486 121.879 120.300 0.156 0.000 2.465 140 Y HA 0.482 5.032 4.550 -0.000 0.000 0.323 140 Y C -3.016 173.051 175.900 0.279 0.000 1.191 140 Y CA -1.813 56.353 58.100 0.110 0.000 1.082 140 Y CB 2.413 40.903 38.460 0.050 0.000 1.334 140 Y HN 0.561 nan 8.280 nan 0.000 0.449 141 P HA 0.245 nan 4.420 nan 0.000 0.282 141 P C -0.258 176.778 177.300 -0.440 0.000 1.287 141 P CA -0.275 62.231 63.100 -0.989 0.000 0.792 141 P CB 0.929 32.134 31.700 -0.825 0.000 1.163 142 G N -0.473 107.754 108.800 -0.955 0.000 2.778 142 G HA2 0.415 4.375 3.960 -0.000 0.000 0.287 142 G HA3 0.415 4.375 3.960 -0.000 0.000 0.287 142 G C -0.124 174.770 174.900 -0.011 0.000 0.747 142 G CA -0.027 44.782 45.100 -0.484 0.000 1.961 142 G HN 0.648 nan 8.290 nan 0.000 0.539 143 A N 2.030 124.975 122.820 0.207 0.000 2.667 143 A HA 0.576 4.895 4.320 -0.000 0.000 0.291 143 A C -0.349 177.285 177.584 0.082 0.000 1.123 143 A CA -0.275 51.816 52.037 0.090 0.000 0.832 143 A CB 0.594 19.587 19.000 -0.012 0.000 1.396 143 A HN 1.526 nan 8.150 nan 0.000 0.401 144 V N -1.143 118.772 119.914 0.001 0.000 3.113 144 V HA 1.001 5.121 4.120 -0.000 0.000 0.316 144 V C -0.300 175.758 176.094 -0.060 0.000 1.125 144 V CA -0.731 61.508 62.300 -0.101 0.000 1.026 144 V CB 1.873 33.500 31.823 -0.325 0.000 1.080 144 V HN 0.657 nan 8.190 nan 0.000 0.444 145 T N 1.500 116.007 114.554 -0.079 0.000 3.066 145 T HA 0.577 4.927 4.350 -0.000 0.000 0.318 145 T C -0.656 173.994 174.700 -0.083 0.000 0.979 145 T CA -0.274 61.793 62.100 -0.055 0.000 1.025 145 T CB 1.182 70.025 68.868 -0.041 0.000 1.002 145 T HN 0.746 nan 8.240 nan 0.000 0.453 146 V N 2.199 122.067 119.914 -0.076 0.000 2.612 146 V HA 0.964 5.084 4.120 -0.000 0.000 0.301 146 V C 0.080 176.108 176.094 -0.110 0.000 1.046 146 V CA -0.799 61.414 62.300 -0.145 0.000 0.946 146 V CB 1.578 33.307 31.823 -0.156 0.000 1.003 146 V HN 1.054 nan 8.190 nan 0.000 0.459 147 A N 3.008 125.698 122.820 -0.216 0.000 2.488 147 A HA 0.713 5.032 4.320 -0.000 0.000 0.295 147 A C -1.798 175.684 177.584 -0.169 0.000 1.045 147 A CA -0.597 51.388 52.037 -0.086 0.000 0.703 147 A CB 0.873 19.856 19.000 -0.028 0.000 1.271 147 A HN 0.735 nan 8.150 nan 0.000 0.400 148 W N 1.769 123.090 121.300 0.034 0.000 2.469 148 W HA 0.683 5.343 4.660 -0.000 0.000 0.320 148 W C 0.311 176.860 176.519 0.049 0.000 1.086 148 W CA -0.185 57.193 57.345 0.056 0.000 1.211 148 W CB 1.621 31.128 29.460 0.080 0.000 1.298 148 W HN 0.568 nan 8.180 nan 0.000 0.525 149 K N 1.918 122.472 120.400 0.257 0.000 2.464 149 K HA 0.761 5.081 4.320 -0.000 0.000 0.253 149 K C -1.075 175.558 176.600 0.056 0.000 0.933 149 K CA -1.096 55.266 56.287 0.126 0.000 0.801 149 K CB 2.257 34.788 32.500 0.052 0.000 1.271 149 K HN 0.454 nan 8.250 nan 0.000 0.430 150 A N 2.746 125.510 122.820 -0.093 0.000 2.293 150 A HA 0.410 4.730 4.320 -0.000 0.000 0.312 150 A C -0.920 176.532 177.584 -0.220 0.000 1.309 150 A CA -0.392 51.392 52.037 -0.423 0.000 0.839 150 A CB 0.201 18.655 19.000 -0.908 0.000 1.155 150 A HN 0.853 nan 8.150 nan 0.000 0.501 151 D N 2.535 122.832 120.400 -0.171 0.000 2.828 151 D HA -0.169 4.471 4.640 -0.000 0.000 0.241 151 D C 1.040 177.320 176.300 -0.033 0.000 1.142 151 D CA 1.692 55.651 54.000 -0.068 0.000 0.755 151 D CB -1.500 39.291 40.800 -0.016 0.000 1.014 151 D HN 0.897 nan 8.370 nan 0.000 0.420 152 S N -2.217 113.465 115.700 -0.030 0.000 1.577 152 S HA -0.334 4.136 4.470 -0.000 0.000 0.240 152 S C 0.746 175.344 174.600 -0.004 0.000 0.755 152 S CA 1.732 59.924 58.200 -0.014 0.000 1.398 152 S CB -0.831 62.362 63.200 -0.011 0.000 1.552 152 S HN 0.810 nan 8.310 nan 0.000 0.510 153 S N 5.030 120.731 115.700 0.002 0.000 2.563 153 S HA 0.355 4.824 4.470 -0.000 0.000 0.284 153 S C -2.449 172.164 174.600 0.022 0.000 1.331 153 S CA -0.878 57.331 58.200 0.015 0.000 1.047 153 S CB 0.401 63.617 63.200 0.027 0.000 0.859 153 S HN 0.209 nan 8.310 nan 0.000 0.514 154 P HA 0.298 nan 4.420 nan 0.000 0.272 154 P C -1.359 175.982 177.300 0.069 0.000 1.230 154 P CA -0.407 62.724 63.100 0.052 0.000 0.788 154 P CB 0.530 32.257 31.700 0.046 0.000 0.949 155 V N 2.427 122.404 119.914 0.105 0.000 2.612 155 V HA 0.279 4.399 4.120 -0.000 0.000 0.301 155 V C 0.523 176.699 176.094 0.136 0.000 1.059 155 V CA -0.264 62.107 62.300 0.118 0.000 0.886 155 V CB 1.848 33.762 31.823 0.151 0.000 1.007 155 V HN 0.556 nan 8.190 nan 0.000 0.426 156 K N 2.439 122.897 120.400 0.096 0.000 2.412 156 K HA 0.438 4.758 4.320 -0.000 0.000 0.201 156 K C 0.992 177.626 176.600 0.058 0.000 1.275 156 K CA 0.536 56.877 56.287 0.090 0.000 0.910 156 K CB 0.882 33.426 32.500 0.074 0.000 1.346 156 K HN 0.740 nan 8.250 nan 0.000 0.490 157 A N 1.605 124.452 122.820 0.044 0.000 2.563 157 A HA 0.312 4.632 4.320 -0.000 0.000 0.256 157 A C 0.668 178.253 177.584 0.002 0.000 1.056 157 A CA 1.254 53.307 52.037 0.026 0.000 0.775 157 A CB -1.075 17.943 19.000 0.029 0.000 0.973 157 A HN 0.582 nan 8.150 nan 0.000 0.516 158 G N 1.327 110.121 108.800 -0.009 0.000 2.545 158 G HA2 0.119 4.079 3.960 -0.000 0.000 0.279 158 G HA3 0.119 4.079 3.960 -0.000 0.000 0.279 158 G C -0.382 174.471 174.900 -0.078 0.000 1.131 158 G CA -0.075 45.001 45.100 -0.040 0.000 1.100 158 G HN 1.622 nan 8.290 nan 0.000 0.525 159 V N 0.559 120.451 119.914 -0.036 0.000 2.925 159 V HA 0.850 4.970 4.120 -0.000 0.000 0.311 159 V C -0.415 175.707 176.094 0.047 0.000 1.104 159 V CA -1.086 61.192 62.300 -0.037 0.000 0.954 159 V CB 2.186 34.027 31.823 0.030 0.000 1.022 159 V HN 0.454 nan 8.190 nan 0.000 0.427 160 E N 1.133 121.393 120.200 0.099 0.000 2.393 160 E HA 0.780 5.130 4.350 -0.000 0.000 0.273 160 E C -1.261 175.485 176.600 0.244 0.000 0.918 160 E CA -0.597 55.893 56.400 0.149 0.000 0.773 160 E CB 2.628 32.398 29.700 0.116 0.000 1.275 160 E HN 0.707 nan 8.360 nan 0.000 0.451 161 T N 0.500 115.181 114.554 0.211 0.000 2.982 161 T HA 0.348 4.698 4.350 -0.000 0.000 0.321 161 T C -0.223 174.583 174.700 0.177 0.000 1.229 161 T CA -0.830 61.397 62.100 0.212 0.000 1.044 161 T CB 1.686 70.659 68.868 0.174 0.000 1.184 161 T HN 0.582 nan 8.240 nan 0.000 0.477 162 T N -0.046 114.620 114.554 0.186 0.000 2.847 162 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 162 T C 0.101 174.885 174.700 0.140 0.000 0.984 162 T CA -0.539 61.656 62.100 0.158 0.000 0.988 162 T CB 0.793 69.763 68.868 0.171 0.000 1.040 162 T HN 0.436 nan 8.240 nan 0.000 0.528 163 T N 3.227 117.859 114.554 0.129 0.000 2.837 163 T HA 0.474 4.824 4.350 -0.000 0.000 0.285 163 T C -2.361 172.443 174.700 0.173 0.000 0.984 163 T CA -0.775 61.408 62.100 0.138 0.000 1.049 163 T CB 0.768 69.704 68.868 0.114 0.000 0.947 163 T HN 0.544 nan 8.240 nan 0.000 0.472 164 P HA 0.059 nan 4.420 nan 0.000 0.264 164 P C -0.813 176.627 177.300 0.234 0.000 1.173 164 P CA 0.079 63.386 63.100 0.346 0.000 0.761 164 P CB 0.252 32.243 31.700 0.485 0.000 0.794 165 S N 1.242 116.993 115.700 0.085 0.000 2.736 165 S HA 0.344 4.814 4.470 -0.000 0.000 0.285 165 S C -0.604 173.769 174.600 -0.378 0.000 1.163 165 S CA -1.170 56.966 58.200 -0.107 0.000 1.025 165 S CB 1.115 64.297 63.200 -0.030 0.000 1.030 165 S HN 0.343 nan 8.310 nan 0.000 0.486 166 K N 2.600 122.603 120.400 -0.661 0.000 2.511 166 K HA 0.017 4.337 4.320 -0.000 0.000 0.280 166 K C 0.538 176.926 176.600 -0.354 0.000 1.008 166 K CA 0.391 56.218 56.287 -0.765 0.000 1.050 166 K CB 0.378 32.520 32.500 -0.597 0.000 0.889 166 K HN 0.733 nan 8.250 nan 0.000 0.484 167 Q N 1.104 120.734 119.800 -0.284 0.000 2.286 167 Q HA 0.029 4.369 4.340 -0.000 0.000 0.169 167 Q C 1.080 177.017 176.000 -0.106 0.000 1.082 167 Q CA -0.253 55.461 55.803 -0.147 0.000 1.101 167 Q CB 0.225 28.899 28.738 -0.105 0.000 1.877 167 Q HN 0.704 nan 8.270 nan 0.000 0.561 168 S N 0.182 115.843 115.700 -0.066 0.000 2.458 168 S HA -0.065 4.405 4.470 -0.000 0.000 0.223 168 S C 1.011 175.588 174.600 -0.039 0.000 1.019 168 S CA 1.006 59.178 58.200 -0.046 0.000 0.937 168 S CB -0.182 63.000 63.200 -0.030 0.000 0.788 168 S HN 0.617 nan 8.310 nan 0.000 0.511 169 N N 0.949 119.627 118.700 -0.037 0.000 2.322 169 N HA 0.197 4.937 4.740 -0.000 0.000 0.216 169 N C 0.001 175.496 175.510 -0.025 0.000 1.144 169 N CA 0.316 53.350 53.050 -0.026 0.000 0.830 169 N CB -1.001 37.475 38.487 -0.018 0.000 1.034 169 N HN 0.436 nan 8.380 nan 0.000 0.484 170 N N -1.666 117.011 118.700 -0.039 0.000 2.955 170 N HA -0.220 4.520 4.740 -0.000 0.000 0.230 170 N C -0.696 174.840 175.510 0.043 0.000 0.891 170 N CA 1.409 54.449 53.050 -0.016 0.000 1.002 170 N CB -0.823 37.672 38.487 0.012 0.000 1.063 170 N HN 0.442 nan 8.380 nan 0.000 0.601 171 K N -0.342 120.069 120.400 0.019 0.000 2.118 171 K HA 0.349 4.669 4.320 -0.000 0.000 0.240 171 K C -0.185 176.377 176.600 -0.064 0.000 1.035 171 K CA -0.056 56.284 56.287 0.089 0.000 0.899 171 K CB 0.398 32.912 32.500 0.023 0.000 1.085 171 K HN 0.060 nan 8.250 nan 0.000 0.498 172 Y N -0.918 119.110 120.300 -0.452 0.000 2.568 172 Y HA 0.586 5.136 4.550 -0.000 0.000 0.327 172 Y C -0.031 175.403 175.900 -0.776 0.000 1.163 172 Y CA -0.853 56.815 58.100 -0.720 0.000 1.219 172 Y CB 2.142 39.958 38.460 -1.073 0.000 1.308 172 Y HN 0.600 nan 8.280 nan 0.000 0.503 173 A N 0.441 123.132 122.820 -0.215 0.000 2.612 173 A HA 0.910 5.230 4.320 -0.000 0.000 0.293 173 A C -1.744 176.030 177.584 0.316 0.000 1.075 173 A CA -0.108 52.034 52.037 0.174 0.000 0.680 173 A CB 1.185 20.226 19.000 0.068 0.000 1.279 173 A HN 1.007 nan 8.150 nan 0.000 0.411 174 A N -0.102 122.913 122.820 0.326 0.000 2.568 174 A HA 0.971 5.291 4.320 -0.000 0.000 0.291 174 A C -0.491 177.169 177.584 0.127 0.000 1.159 174 A CA -0.117 52.055 52.037 0.225 0.000 0.679 174 A CB 1.164 20.307 19.000 0.238 0.000 1.285 174 A HN 1.669 nan 8.150 nan 0.000 0.428 175 S N -0.620 115.139 115.700 0.099 0.000 2.588 175 S HA 0.857 5.327 4.470 -0.000 0.000 0.275 175 S C -0.842 173.755 174.600 -0.006 0.000 1.130 175 S CA -0.415 57.784 58.200 -0.001 0.000 0.855 175 S CB 1.726 64.954 63.200 0.048 0.000 1.116 175 S HN 1.496 nan 8.310 nan 0.000 0.472 176 S N 1.028 116.622 115.700 -0.176 0.000 2.592 176 S HA 0.606 5.076 4.470 -0.000 0.000 0.275 176 S C -2.226 172.365 174.600 -0.015 0.000 1.169 176 S CA -0.534 57.717 58.200 0.085 0.000 0.958 176 S CB 0.374 63.764 63.200 0.316 0.000 1.095 176 S HN 0.562 nan 8.310 nan 0.000 0.471 177 Y N 3.381 123.769 120.300 0.147 0.000 2.364 177 Y HA 0.695 5.245 4.550 -0.000 0.000 0.340 177 Y C -0.233 175.446 175.900 -0.369 0.000 0.975 177 Y CA -1.063 56.993 58.100 -0.072 0.000 1.089 177 Y CB 1.578 40.000 38.460 -0.063 0.000 1.192 177 Y HN 0.558 nan 8.280 nan 0.000 0.454 178 L N 2.870 123.746 121.223 -0.578 0.000 2.313 178 L HA 0.631 4.971 4.340 -0.000 0.000 0.283 178 L C -0.678 175.954 176.870 -0.396 0.000 1.013 178 L CA -0.324 54.078 54.840 -0.730 0.000 0.816 178 L CB 1.420 42.669 42.059 -1.350 0.000 1.236 178 L HN 0.543 nan 8.230 nan 0.000 0.419 179 S N 6.133 121.673 115.700 -0.266 0.000 2.462 179 S HA 0.821 5.291 4.470 -0.000 0.000 0.294 179 S C -0.516 173.988 174.600 -0.161 0.000 1.144 179 S CA -0.516 57.575 58.200 -0.182 0.000 1.088 179 S CB 0.913 64.040 63.200 -0.123 0.000 1.009 179 S HN 0.570 nan 8.310 nan 0.000 0.484 180 L N 1.823 122.957 121.223 -0.149 0.000 2.415 180 L HA 0.585 4.924 4.340 -0.000 0.000 0.256 180 L C 0.135 176.977 176.870 -0.046 0.000 1.010 180 L CA -0.995 53.792 54.840 -0.089 0.000 0.826 180 L CB 2.499 44.489 42.059 -0.114 0.000 1.405 180 L HN 0.664 nan 8.230 nan 0.000 0.410 181 T N -2.939 111.622 114.554 0.013 0.000 2.882 181 T HA 0.310 4.660 4.350 -0.000 0.000 0.287 181 T C -2.132 172.619 174.700 0.086 0.000 0.992 181 T CA -1.855 60.264 62.100 0.031 0.000 1.076 181 T CB 1.510 70.403 68.868 0.041 0.000 0.961 181 T HN 0.294 nan 8.240 nan 0.000 0.490 182 P HA -0.130 nan 4.420 nan 0.000 0.218 182 P C 1.113 178.531 177.300 0.198 0.000 1.146 182 P CA 1.049 64.239 63.100 0.150 0.000 0.820 182 P CB 0.110 31.866 31.700 0.093 0.000 0.778 183 E N -0.598 119.683 120.200 0.136 0.000 2.047 183 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 183 E C 2.161 178.857 176.600 0.161 0.000 0.987 183 E CA 1.203 57.676 56.400 0.122 0.000 0.799 183 E CB -0.749 29.001 29.700 0.084 0.000 0.752 183 E HN 0.386 nan 8.360 nan 0.000 0.449 184 Q N -0.521 119.396 119.800 0.195 0.000 2.079 184 Q HA -0.133 4.207 4.340 -0.000 0.000 0.200 184 Q C 1.907 178.144 176.000 0.394 0.000 0.974 184 Q CA 1.151 57.127 55.803 0.288 0.000 0.840 184 Q CB -0.349 28.537 28.738 0.247 0.000 0.898 184 Q HN 0.501 nan 8.270 nan 0.000 0.430 185 W N 1.833 123.206 121.300 0.122 0.000 2.465 185 W HA -0.143 4.517 4.660 0.000 0.000 0.268 185 W C 0.848 177.477 176.519 0.183 0.000 1.242 185 W CA 1.032 58.437 57.345 0.099 0.000 1.248 185 W CB 0.190 29.628 29.460 -0.037 0.000 1.118 185 W HN 0.077 nan 8.180 nan 0.000 0.587 186 K N 0.274 120.707 120.400 0.055 0.000 2.128 186 K HA -0.093 4.227 4.320 -0.000 0.000 0.202 186 K C 2.470 179.040 176.600 -0.050 0.000 1.050 186 K CA 1.476 57.722 56.287 -0.069 0.000 0.966 186 K CB -0.347 32.176 32.500 0.038 0.000 0.759 186 K HN -0.006 nan 8.250 nan 0.000 0.454 187 S N 0.990 116.706 115.700 0.027 0.000 2.359 187 S HA -0.161 4.309 4.470 -0.000 0.000 0.222 187 S C 1.124 175.655 174.600 -0.114 0.000 1.038 187 S CA 0.816 58.989 58.200 -0.045 0.000 1.051 187 S CB -0.915 62.253 63.200 -0.053 0.000 0.944 187 S HN 0.233 nan 8.310 nan 0.000 0.433 188 H N 1.103 120.151 119.070 -0.036 0.000 2.730 188 H HA 0.286 4.842 4.556 -0.000 0.000 0.376 188 H C 1.304 176.529 175.328 -0.173 0.000 1.299 188 H CA 0.235 56.208 56.048 -0.126 0.000 1.447 188 H CB 0.462 30.071 29.762 -0.255 0.000 1.493 188 H HN 0.323 nan 8.280 nan 0.000 0.619 189 R N 0.083 120.542 120.500 -0.068 0.000 2.254 189 R HA 0.078 4.417 4.340 -0.000 0.000 0.193 189 R C -0.065 176.167 176.300 -0.112 0.000 0.929 189 R CA 0.395 56.433 56.100 -0.104 0.000 1.038 189 R CB 0.582 30.834 30.300 -0.080 0.000 1.009 189 R HN 0.589 nan 8.270 nan 0.000 0.512 190 S N -0.775 114.850 115.700 -0.125 0.000 2.570 190 S HA 0.383 4.853 4.470 -0.000 0.000 0.286 190 S C -1.389 173.153 174.600 -0.096 0.000 1.143 190 S CA -1.014 57.156 58.200 -0.050 0.000 0.921 190 S CB 0.744 63.933 63.200 -0.019 0.000 1.108 190 S HN 0.050 nan 8.310 nan 0.000 0.456 191 Y N 1.570 121.921 120.300 0.086 0.000 2.457 191 Y HA 0.788 5.338 4.550 -0.000 0.000 0.333 191 Y C 0.682 176.693 175.900 0.185 0.000 1.119 191 Y CA -0.310 57.890 58.100 0.166 0.000 1.143 191 Y CB 2.370 40.995 38.460 0.276 0.000 1.230 191 Y HN 1.001 nan 8.280 nan 0.000 0.469 192 S N 0.042 115.940 115.700 0.330 0.000 2.548 192 S HA 0.451 4.921 4.470 -0.000 0.000 0.276 192 S C -1.364 173.250 174.600 0.023 0.000 1.129 192 S CA -0.921 57.373 58.200 0.157 0.000 0.931 192 S CB 1.014 64.247 63.200 0.055 0.000 1.068 192 S HN 0.844 nan 8.310 nan 0.000 0.480 193 c N 3.416 121.898 118.600 -0.196 0.000 2.285 193 c HA 0.663 5.233 4.570 -0.000 0.000 0.335 193 c C -0.060 173.786 174.090 -0.407 0.000 1.267 193 c CA -0.017 55.924 56.329 -0.646 0.000 1.762 193 c CB -0.197 41.860 42.510 -0.755 0.000 2.365 193 c HN 1.001 nan 8.230 nan 0.000 0.527 194 Q N 5.217 124.763 119.800 -0.424 0.000 2.357 194 Q HA 0.623 4.963 4.340 -0.000 0.000 0.266 194 Q C -1.462 174.392 176.000 -0.243 0.000 1.021 194 Q CA -0.413 55.240 55.803 -0.250 0.000 0.784 194 Q CB 1.428 30.067 28.738 -0.166 0.000 1.243 194 Q HN 0.728 nan 8.270 nan 0.000 0.465 195 V N 3.287 123.083 119.914 -0.197 0.000 2.472 195 V HA 0.501 4.620 4.120 -0.000 0.000 0.290 195 V C -0.181 175.841 176.094 -0.120 0.000 1.037 195 V CA -0.447 61.747 62.300 -0.178 0.000 0.908 195 V CB 1.913 33.619 31.823 -0.195 0.000 0.985 195 V HN 0.818 nan 8.190 nan 0.000 0.454 196 T N 4.091 118.584 114.554 -0.102 0.000 2.833 196 T HA 0.365 4.715 4.350 -0.000 0.000 0.297 196 T C -0.687 173.995 174.700 -0.029 0.000 1.015 196 T CA -0.232 61.832 62.100 -0.061 0.000 0.963 196 T CB 0.030 68.863 68.868 -0.059 0.000 0.955 196 T HN 0.762 nan 8.240 nan 0.000 0.449 197 H N 3.452 122.447 119.070 -0.126 0.000 2.953 197 H HA 0.197 4.753 4.556 -0.000 0.000 0.290 197 H C -0.534 174.754 175.328 -0.067 0.000 1.113 197 H CA -0.329 55.643 56.048 -0.126 0.000 1.454 197 H CB 0.398 30.055 29.762 -0.175 0.000 1.525 197 H HN 0.851 nan 8.280 nan 0.000 0.505 198 E N 3.388 123.384 120.200 -0.341 0.000 2.302 198 E HA -0.252 4.098 4.350 -0.000 0.000 0.186 198 E C 0.978 177.501 176.600 -0.128 0.000 1.444 198 E CA 0.689 56.928 56.400 -0.267 0.000 0.671 198 E CB -1.267 28.207 29.700 -0.376 0.000 1.122 198 E HN 1.186 nan 8.360 nan 0.000 0.366 199 G N -0.106 108.642 108.800 -0.086 0.000 2.900 199 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.223 199 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.223 199 G C 0.591 175.471 174.900 -0.034 0.000 1.293 199 G CA 0.238 45.308 45.100 -0.050 0.000 0.792 199 G HN 0.572 nan 8.290 nan 0.000 0.527 200 S N 0.729 116.416 115.700 -0.022 0.000 2.569 200 S HA 0.481 4.951 4.470 -0.000 0.000 0.274 200 S C 0.292 174.883 174.600 -0.015 0.000 1.353 200 S CA 1.123 59.321 58.200 -0.004 0.000 1.023 200 S CB 1.121 64.339 63.200 0.029 0.000 0.876 200 S HN 0.750 nan 8.310 nan 0.000 0.540 201 T N 2.159 116.700 114.554 -0.022 0.000 3.296 201 T HA 0.243 4.593 4.350 -0.000 0.000 0.333 201 T C -0.399 174.274 174.700 -0.044 0.000 1.280 201 T CA -0.439 61.637 62.100 -0.039 0.000 1.558 201 T CB 0.213 69.056 68.868 -0.042 0.000 0.929 201 T HN 0.341 nan 8.240 nan 0.000 0.596 202 V N 2.712 122.597 119.914 -0.049 0.000 2.637 202 V HA 0.406 4.525 4.120 -0.000 0.000 0.296 202 V C 0.478 176.525 176.094 -0.077 0.000 1.046 202 V CA -0.164 62.103 62.300 -0.054 0.000 1.066 202 V CB 1.109 32.900 31.823 -0.053 0.000 0.968 202 V HN 0.773 nan 8.190 nan 0.000 0.483 203 E N 3.946 124.105 120.200 -0.069 0.000 2.308 203 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 203 E C -1.520 175.040 176.600 -0.067 0.000 0.890 203 E CA -0.953 55.397 56.400 -0.082 0.000 0.754 203 E CB 1.702 31.359 29.700 -0.071 0.000 1.207 203 E HN 0.501 nan 8.360 nan 0.000 0.426 204 K N 2.107 122.460 120.400 -0.077 0.000 2.318 204 K HA 0.571 4.891 4.320 -0.000 0.000 0.249 204 K C -1.104 175.482 176.600 -0.023 0.000 0.942 204 K CA -0.816 55.441 56.287 -0.051 0.000 0.808 204 K CB 2.154 34.617 32.500 -0.061 0.000 1.189 204 K HN 0.587 nan 8.250 nan 0.000 0.428 205 T N 0.455 115.016 114.554 0.011 0.000 2.912 205 T HA 0.533 4.883 4.350 -0.000 0.000 0.299 205 T C -0.618 174.135 174.700 0.089 0.000 1.052 205 T CA -0.775 61.361 62.100 0.060 0.000 0.996 205 T CB 1.705 70.600 68.868 0.045 0.000 1.070 205 T HN 0.392 nan 8.240 nan 0.000 0.465 206 V N -0.541 119.473 119.914 0.165 0.000 3.001 206 V HA 1.086 5.206 4.120 -0.000 0.000 0.314 206 V C -0.571 175.663 176.094 0.233 0.000 1.099 206 V CA -1.236 61.184 62.300 0.199 0.000 0.989 206 V CB 1.464 33.440 31.823 0.255 0.000 1.040 206 V HN 1.187 nan 8.190 nan 0.000 0.434 207 A N 2.415 125.347 122.820 0.185 0.000 2.515 207 A HA 1.020 5.339 4.320 -0.000 0.000 0.296 207 A C -2.684 174.919 177.584 0.031 0.000 1.094 207 A CA -1.557 50.511 52.037 0.053 0.000 0.718 207 A CB 0.884 19.887 19.000 0.005 0.000 1.307 207 A HN 0.858 nan 8.150 nan 0.000 0.408 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.992 63.100 -0.180 0.000 0.800 208 P CB 0.000 31.399 31.700 -0.501 0.000 0.726