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 2wnj_1_A DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRSPM YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.852 176.870 -0.031 0.000 1.165 0 L CA 0.000 54.794 54.840 -0.077 0.000 0.813 0 L CB 0.000 41.961 42.059 -0.163 0.000 0.961 1 H N 0.005 119.069 119.070 -0.010 0.000 2.319 1 H HA -0.171 4.385 4.556 0.000 0.000 0.299 1 H C 2.212 177.534 175.328 -0.010 0.000 1.092 1 H CA 1.975 58.017 56.048 -0.011 0.000 1.302 1 H CB 0.189 29.945 29.762 -0.009 0.000 1.373 1 H HN 0.488 nan 8.280 nan 0.000 0.497 2 S N 0.563 116.337 115.700 0.123 0.000 2.368 2 S HA -0.247 4.224 4.470 0.000 0.000 0.225 2 S C 2.015 176.633 174.600 0.029 0.000 1.030 2 S CA 1.413 59.651 58.200 0.064 0.000 0.999 2 S CB -0.236 62.993 63.200 0.049 0.000 0.844 2 S HN 0.478 nan 8.310 nan 0.000 0.459 3 Q N 0.988 120.799 119.800 0.018 0.000 2.050 3 Q HA -0.028 4.313 4.340 0.000 0.000 0.202 3 Q C 2.686 178.678 176.000 -0.015 0.000 0.980 3 Q CA 1.548 57.347 55.803 -0.007 0.000 0.840 3 Q CB -0.592 28.139 28.738 -0.011 0.000 0.898 3 Q HN 0.796 nan 8.270 nan 0.000 0.424 4 A N 1.473 124.300 122.820 0.012 0.000 1.902 4 A HA -0.233 4.087 4.320 0.000 0.000 0.217 4 A C 1.746 179.331 177.584 0.002 0.000 1.181 4 A CA 1.661 53.706 52.037 0.013 0.000 0.623 4 A CB -0.568 18.465 19.000 0.055 0.000 0.818 4 A HN 0.322 nan 8.150 nan 0.000 0.443 5 N N -0.208 118.504 118.700 0.020 0.000 2.104 5 N HA -0.148 4.592 4.740 0.000 0.000 0.190 5 N C 1.541 177.025 175.510 -0.043 0.000 1.024 5 N CA 1.532 54.600 53.050 0.030 0.000 0.853 5 N CB -0.574 37.944 38.487 0.051 0.000 1.008 5 N HN 0.419 nan 8.380 nan 0.000 0.424 6 L N 0.805 121.962 121.223 -0.108 0.000 2.072 6 L HA 0.079 4.419 4.340 0.000 0.000 0.205 6 L C 2.079 178.761 176.870 -0.314 0.000 1.079 6 L CA 1.288 55.977 54.840 -0.252 0.000 0.752 6 L CB -0.510 41.438 42.059 -0.185 0.000 0.906 6 L HN 0.105 nan 8.230 nan 0.000 0.436 7 M N -1.100 118.388 119.600 -0.185 0.000 2.117 7 M HA -0.211 4.269 4.480 0.000 0.000 0.262 7 M C 2.438 178.630 176.300 -0.181 0.000 1.065 7 M CA 1.732 56.931 55.300 -0.168 0.000 1.114 7 M CB -0.387 32.160 32.600 -0.088 0.000 1.361 7 M HN 0.215 nan 8.290 nan 0.000 0.408 8 R N 0.688 121.115 120.500 -0.122 0.000 2.073 8 R HA -0.186 4.155 4.340 0.000 0.000 0.234 8 R C 2.165 178.382 176.300 -0.139 0.000 1.134 8 R CA 1.444 57.508 56.100 -0.061 0.000 0.952 8 R CB -0.381 29.942 30.300 0.039 0.000 0.850 8 R HN 0.261 nan 8.270 nan 0.000 0.433 9 L N 1.557 122.574 121.223 -0.344 0.000 1.989 9 L HA -0.188 4.152 4.340 0.000 0.000 0.211 9 L C 1.810 178.161 176.870 -0.866 0.000 1.071 9 L CA 1.971 56.268 54.840 -0.904 0.000 0.749 9 L CB -0.406 40.833 42.059 -1.367 0.000 0.890 9 L HN 0.088 nan 8.230 nan 0.000 0.431 10 K N -0.964 118.913 120.400 -0.872 0.000 2.057 10 K HA -0.161 4.160 4.320 0.000 0.000 0.207 10 K C 2.349 178.597 176.600 -0.587 0.000 1.049 10 K CA 1.502 57.219 56.287 -0.951 0.000 0.931 10 K CB -0.412 31.684 32.500 -0.672 0.000 0.714 10 K HN 0.446 nan 8.250 nan 0.000 0.440 11 S N 1.242 116.755 115.700 -0.312 0.000 2.356 11 S HA -0.171 4.299 4.470 0.000 0.000 0.223 11 S C 1.489 176.017 174.600 -0.121 0.000 1.032 11 S CA 1.573 59.693 58.200 -0.133 0.000 1.005 11 S CB -0.243 62.911 63.200 -0.078 0.000 0.867 11 S HN 0.180 nan 8.310 nan 0.000 0.449 12 D N 1.246 121.550 120.400 -0.161 0.000 2.117 12 D HA -0.052 4.588 4.640 0.000 0.000 0.197 12 D C 1.979 178.213 176.300 -0.110 0.000 0.987 12 D CA 1.046 54.995 54.000 -0.085 0.000 0.829 12 D CB -0.406 40.387 40.800 -0.012 0.000 0.961 12 D HN 0.396 nan 8.370 nan 0.000 0.460 13 L N -0.878 120.172 121.223 -0.289 0.000 2.072 13 L HA -0.068 4.272 4.340 0.000 0.000 0.205 13 L C 2.274 179.144 176.870 -0.000 0.000 1.079 13 L CA 0.917 55.615 54.840 -0.237 0.000 0.752 13 L CB -0.251 41.487 42.059 -0.535 0.000 0.906 13 L HN 0.029 nan 8.230 nan 0.000 0.436 14 F N -0.604 119.343 119.950 -0.006 0.000 2.287 14 F HA 0.022 4.550 4.527 0.000 0.000 0.276 14 F C 2.086 177.899 175.800 0.022 0.000 1.047 14 F CA 0.144 58.158 58.000 0.024 0.000 1.194 14 F CB -0.299 38.707 39.000 0.010 0.000 1.118 14 F HN -0.049 nan 8.300 nan 0.000 0.556 15 N N 0.149 118.978 118.700 0.215 0.000 2.651 15 N HA -0.090 4.650 4.740 0.000 0.000 0.193 15 N C 1.161 176.724 175.510 0.088 0.000 1.149 15 N CA 0.456 53.578 53.050 0.121 0.000 0.933 15 N CB 0.101 38.632 38.487 0.074 0.000 0.974 15 N HN 0.354 nan 8.380 nan 0.000 0.448 16 R N -0.172 120.383 120.500 0.091 0.000 3.901 16 R HA 0.111 4.451 4.340 0.000 0.000 0.145 16 R C 0.385 176.731 176.300 0.077 0.000 1.166 16 R CA 0.045 56.185 56.100 0.066 0.000 1.031 16 R CB -0.151 30.175 30.300 0.043 0.000 1.380 16 R HN 0.039 nan 8.270 nan 0.000 0.464 17 S N 3.176 118.927 115.700 0.085 0.000 2.572 17 S HA 0.254 4.724 4.470 0.000 0.000 0.279 17 S C -2.287 172.373 174.600 0.100 0.000 1.341 17 S CA -1.161 57.091 58.200 0.087 0.000 1.043 17 S CB 0.248 63.502 63.200 0.090 0.000 0.887 17 S HN -0.028 nan 8.310 nan 0.000 0.516 18 P HA 0.049 nan 4.420 nan 0.000 0.269 18 P C -0.369 176.998 177.300 0.112 0.000 1.205 18 P CA 0.000 63.151 63.100 0.085 0.000 0.780 18 P CB 0.304 32.046 31.700 0.070 0.000 0.858 19 M N 1.454 121.117 119.600 0.105 0.000 2.314 19 M HA 0.241 4.722 4.480 0.000 0.000 0.342 19 M C -0.496 175.895 176.300 0.151 0.000 1.171 19 M CA -0.657 54.724 55.300 0.135 0.000 1.098 19 M CB 0.598 33.262 32.600 0.105 0.000 1.559 19 M HN 0.299 nan 8.290 nan 0.000 0.459 20 Y N 5.685 126.018 120.300 0.054 0.000 2.383 20 Y HA 0.370 4.921 4.550 0.000 0.000 0.344 20 Y C -1.756 174.131 175.900 -0.020 0.000 0.986 20 Y CA -2.088 56.011 58.100 -0.002 0.000 1.175 20 Y CB 0.587 39.045 38.460 -0.003 0.000 1.152 20 Y HN 0.434 nan 8.280 nan 0.000 0.511 21 P HA 0.293 nan 4.420 nan 0.000 0.254 21 P C 0.096 177.048 177.300 -0.580 0.000 1.494 21 P CA 0.684 63.565 63.100 -0.365 0.000 0.961 21 P CB -0.048 31.526 31.700 -0.211 0.000 1.493 22 G N 1.694 109.638 108.800 -1.427 0.000 2.746 22 G HA2 -0.107 3.853 3.960 0.000 0.000 0.685 22 G HA3 -0.107 3.853 3.960 0.000 0.000 0.685 22 G C -3.188 171.034 174.900 -1.130 0.000 1.350 22 G CA -0.892 43.350 45.100 -1.430 0.000 0.837 22 G HN 0.127 nan 8.290 nan 0.000 0.564 23 P HA 0.493 nan 4.420 nan 0.000 0.274 23 P C 0.266 177.390 177.300 -0.294 0.000 1.237 23 P CA 0.613 63.411 63.100 -0.504 0.000 0.793 23 P CB 1.377 32.753 31.700 -0.540 0.000 0.977 24 T N -3.125 111.341 114.554 -0.147 0.000 2.812 24 T HA 0.334 4.685 4.350 0.000 0.000 0.294 24 T C 1.190 175.885 174.700 -0.009 0.000 1.159 24 T CA -0.835 61.243 62.100 -0.036 0.000 1.008 24 T CB 1.438 70.283 68.868 -0.039 0.000 1.289 24 T HN 0.435 nan 8.240 nan 0.000 0.514 25 K N 0.227 120.640 120.400 0.022 0.000 2.103 25 K HA -0.148 4.173 4.320 0.000 0.000 0.207 25 K C 0.772 177.361 176.600 -0.018 0.000 1.048 25 K CA 1.856 58.150 56.287 0.011 0.000 0.930 25 K CB -0.407 32.082 32.500 -0.018 0.000 0.716 25 K HN 0.507 nan 8.250 nan 0.000 0.444 26 D N 0.634 121.021 120.400 -0.021 0.000 2.349 26 D HA -0.031 4.609 4.640 0.000 0.000 0.215 26 D C -0.232 176.059 176.300 -0.015 0.000 1.016 26 D CA 0.783 54.770 54.000 -0.022 0.000 0.870 26 D CB 0.246 41.034 40.800 -0.020 0.000 0.917 26 D HN 0.286 nan 8.370 nan 0.000 0.524 27 D N 0.291 120.680 120.400 -0.018 0.000 2.846 27 D HA 0.135 4.775 4.640 0.000 0.000 0.279 27 D C -2.699 173.586 176.300 -0.026 0.000 1.222 27 D CA -1.593 52.401 54.000 -0.010 0.000 0.769 27 D CB 1.255 42.056 40.800 0.002 0.000 1.299 27 D HN -0.111 nan 8.370 nan 0.000 0.537 28 P HA 0.350 nan 4.420 nan 0.000 0.276 28 P C -0.798 176.481 177.300 -0.035 0.000 1.252 28 P CA -0.786 62.296 63.100 -0.030 0.000 0.802 28 P CB 1.487 33.193 31.700 0.011 0.000 1.035 29 L N 0.544 121.734 121.223 -0.054 0.000 2.381 29 L HA 0.523 4.863 4.340 0.000 0.000 0.268 29 L C -0.591 176.288 176.870 0.014 0.000 0.997 29 L CA -0.107 54.715 54.840 -0.030 0.000 0.818 29 L CB 2.053 44.051 42.059 -0.101 0.000 1.310 29 L HN 0.259 nan 8.230 nan 0.000 0.416 30 T N 3.524 118.112 114.554 0.056 0.000 2.771 30 T HA 0.589 4.939 4.350 0.000 0.000 0.281 30 T C -0.723 174.060 174.700 0.138 0.000 0.982 30 T CA -0.341 61.804 62.100 0.076 0.000 0.978 30 T CB 1.236 70.140 68.868 0.060 0.000 0.930 30 T HN 0.325 nan 8.240 nan 0.000 0.447 31 V N 4.125 124.124 119.914 0.142 0.000 2.398 31 V HA 0.351 4.472 4.120 0.000 0.000 0.286 31 V C 0.573 176.759 176.094 0.153 0.000 1.026 31 V CA -0.739 61.684 62.300 0.206 0.000 0.868 31 V CB 1.570 33.501 31.823 0.179 0.000 0.982 31 V HN 0.927 nan 8.190 nan 0.000 0.443 32 T N 7.156 121.802 114.554 0.154 0.000 2.817 32 T HA 0.610 4.961 4.350 0.000 0.000 0.293 32 T C -0.275 174.463 174.700 0.065 0.000 0.964 32 T CA -0.062 62.091 62.100 0.089 0.000 1.085 32 T CB 0.383 69.287 68.868 0.061 0.000 0.921 32 T HN 0.348 nan 8.240 nan 0.000 0.502 33 L N 2.339 123.574 121.223 0.019 0.000 2.381 33 L HA 0.840 5.180 4.340 0.000 0.000 0.268 33 L C 0.435 177.228 176.870 -0.128 0.000 0.997 33 L CA -0.833 53.958 54.840 -0.083 0.000 0.818 33 L CB 2.273 44.294 42.059 -0.063 0.000 1.310 33 L HN 0.804 nan 8.230 nan 0.000 0.416 34 G N 1.204 109.821 108.800 -0.306 0.000 2.704 34 G HA2 0.724 4.684 3.960 0.000 0.000 0.293 34 G HA3 0.724 4.684 3.960 0.000 0.000 0.293 34 G C -1.935 172.630 174.900 -0.558 0.000 1.421 34 G CA -0.364 44.594 45.100 -0.235 0.000 0.870 34 G HN 0.234 nan 8.290 nan 0.000 0.492 35 F N -0.083 119.777 119.950 -0.151 0.000 2.532 35 F HA 0.625 5.153 4.527 0.001 0.000 0.321 35 F C 0.332 176.012 175.800 -0.201 0.000 1.089 35 F CA -0.662 57.209 58.000 -0.215 0.000 0.926 35 F CB 3.178 41.976 39.000 -0.337 0.000 1.168 35 F HN 0.253 nan 8.300 nan 0.000 0.459 36 T N 4.180 118.637 114.554 -0.161 0.000 2.864 36 T HA 0.364 4.714 4.350 0.000 0.000 0.310 36 T C -0.986 173.593 174.700 -0.202 0.000 1.040 36 T CA -0.380 61.522 62.100 -0.330 0.000 0.977 36 T CB 0.668 68.987 68.868 -0.915 0.000 0.976 36 T HN 0.332 nan 8.240 nan 0.000 0.459 37 L N 3.928 125.148 121.223 -0.005 0.000 2.290 37 L HA 0.380 4.721 4.340 0.000 0.000 0.284 37 L C 1.039 178.027 176.870 0.197 0.000 1.078 37 L CA 0.464 55.388 54.840 0.139 0.000 0.815 37 L CB 0.854 43.010 42.059 0.162 0.000 1.162 37 L HN 0.625 nan 8.230 nan 0.000 0.435 38 Q N 1.889 121.765 119.800 0.127 0.000 2.394 38 Q HA 0.234 4.574 4.340 0.000 0.000 0.218 38 Q C -0.539 175.331 176.000 -0.218 0.000 0.907 38 Q CA 0.255 56.057 55.803 -0.002 0.000 0.919 38 Q CB 0.904 29.632 28.738 -0.016 0.000 1.051 38 Q HN 0.688 nan 8.270 nan 0.000 0.538 39 D N -0.751 119.601 120.400 -0.079 0.000 2.787 39 D HA 0.246 4.886 4.640 0.000 0.000 0.215 39 D C -1.627 174.753 176.300 0.135 0.000 1.246 39 D CA -0.382 53.527 54.000 -0.151 0.000 0.798 39 D CB 1.464 42.207 40.800 -0.095 0.000 1.649 39 D HN -0.049 nan 8.370 nan 0.000 0.507 40 I N 3.855 124.582 120.570 0.262 0.000 2.291 40 I HA 0.141 4.312 4.170 0.000 0.000 0.292 40 I C 1.412 177.684 176.117 0.259 0.000 1.064 40 I CA -0.472 60.936 61.300 0.179 0.000 1.269 40 I CB 1.369 39.382 38.000 0.022 0.000 1.418 40 I HN 0.278 nan 8.210 nan 0.000 0.485 41 V N 5.179 125.193 119.914 0.166 0.000 2.446 41 V HA -0.003 4.117 4.120 0.000 0.000 0.244 41 V C 0.799 177.038 176.094 0.240 0.000 1.039 41 V CA 1.223 63.627 62.300 0.172 0.000 1.045 41 V CB -0.355 31.522 31.823 0.089 0.000 0.681 41 V HN 0.685 nan 8.190 nan 0.000 0.459 42 K N -0.419 120.089 120.400 0.181 0.000 2.525 42 K HA 0.660 4.981 4.320 0.000 0.000 0.254 42 K C -1.640 174.986 176.600 0.044 0.000 0.934 42 K CA -0.308 56.085 56.287 0.176 0.000 0.802 42 K CB 2.203 34.763 32.500 0.101 0.000 1.295 42 K HN 0.155 nan 8.250 nan 0.000 0.433 43 A N 2.961 125.822 122.820 0.068 0.000 2.332 43 A HA 0.345 4.665 4.320 0.000 0.000 0.300 43 A C -1.507 176.106 177.584 0.048 0.000 1.153 43 A CA -0.591 51.431 52.037 -0.024 0.000 0.764 43 A CB 1.161 20.098 19.000 -0.105 0.000 1.174 43 A HN 0.663 nan 8.150 nan 0.000 0.467 44 D N 2.591 122.993 120.400 0.005 0.000 2.427 44 D HA 0.259 4.900 4.640 0.000 0.000 0.226 44 D C 1.172 177.471 176.300 -0.002 0.000 1.076 44 D CA 0.254 54.261 54.000 0.012 0.000 0.849 44 D CB 1.284 42.084 40.800 -0.000 0.000 1.052 44 D HN 0.418 nan 8.370 nan 0.000 0.515 45 S N 1.422 117.130 115.700 0.014 0.000 2.561 45 S HA -0.114 4.356 4.470 0.000 0.000 0.225 45 S C 1.675 176.274 174.600 -0.002 0.000 0.977 45 S CA 0.658 58.860 58.200 0.003 0.000 0.926 45 S CB -0.129 63.079 63.200 0.013 0.000 0.769 45 S HN 0.345 nan 8.310 nan 0.000 0.533 46 S N 1.554 117.254 115.700 -0.000 0.000 2.470 46 S HA -0.022 4.448 4.470 0.000 0.000 0.225 46 S C 1.658 176.252 174.600 -0.010 0.000 1.006 46 S CA 0.852 59.051 58.200 -0.003 0.000 0.934 46 S CB -0.685 62.516 63.200 0.002 0.000 0.778 46 S HN 0.740 nan 8.310 nan 0.000 0.517 47 T N -2.509 112.035 114.554 -0.017 0.000 3.016 47 T HA 0.292 4.642 4.350 0.000 0.000 0.271 47 T C 0.041 174.716 174.700 -0.041 0.000 0.968 47 T CA -0.205 61.879 62.100 -0.026 0.000 0.891 47 T CB -0.423 68.430 68.868 -0.025 0.000 1.149 47 T HN 0.205 nan 8.240 nan 0.000 0.524 48 N N 2.261 120.932 118.700 -0.048 0.000 2.696 48 N HA -0.127 4.614 4.740 0.000 0.000 0.256 48 N C -0.994 174.442 175.510 -0.123 0.000 1.031 48 N CA 0.850 53.856 53.050 -0.074 0.000 0.730 48 N CB -1.238 37.213 38.487 -0.061 0.000 0.894 48 N HN 0.767 nan 8.380 nan 0.000 0.544 49 E N -0.653 119.471 120.200 -0.128 0.000 2.248 49 E HA 0.649 4.999 4.350 0.000 0.000 0.267 49 E C -0.577 175.898 176.600 -0.209 0.000 0.877 49 E CA -0.866 55.425 56.400 -0.182 0.000 0.759 49 E CB 2.293 31.933 29.700 -0.099 0.000 1.182 49 E HN -0.025 nan 8.360 nan 0.000 0.418 50 V N 2.392 122.086 119.914 -0.368 0.000 2.680 50 V HA 0.300 4.420 4.120 0.000 0.000 0.309 50 V C -1.029 175.027 176.094 -0.064 0.000 1.052 50 V CA -0.927 61.215 62.300 -0.263 0.000 0.908 50 V CB 2.138 33.734 31.823 -0.378 0.000 1.001 50 V HN 0.637 nan 8.190 nan 0.000 0.431 51 D N 4.210 124.623 120.400 0.022 0.000 2.303 51 D HA 0.618 5.259 4.640 0.000 0.000 0.236 51 D C -0.553 175.826 176.300 0.132 0.000 1.068 51 D CA -0.034 54.031 54.000 0.109 0.000 0.830 51 D CB 1.639 42.480 40.800 0.068 0.000 1.109 51 D HN 0.283 nan 8.370 nan 0.000 0.496 52 L N 1.245 122.593 121.223 0.208 0.000 2.334 52 L HA 0.654 4.994 4.340 0.000 0.000 0.273 52 L C -0.410 176.546 176.870 0.143 0.000 1.013 52 L CA -1.234 53.731 54.840 0.209 0.000 0.816 52 L CB 1.952 44.198 42.059 0.312 0.000 1.278 52 L HN -0.019 nan 8.230 nan 0.000 0.431 53 V N 2.360 122.335 119.914 0.103 0.000 2.487 53 V HA 0.555 4.676 4.120 0.000 0.000 0.298 53 V C -1.048 175.070 176.094 0.041 0.000 1.028 53 V CA -0.528 61.750 62.300 -0.037 0.000 0.860 53 V CB 1.422 33.217 31.823 -0.046 0.000 0.991 53 V HN 0.699 nan 8.190 nan 0.000 0.427 54 Y N 3.721 124.044 120.300 0.039 0.000 2.689 54 Y HA 0.814 5.364 4.550 0.000 0.000 0.333 54 Y C -1.292 174.644 175.900 0.060 0.000 1.208 54 Y CA -2.074 56.029 58.100 0.006 0.000 1.055 54 Y CB 1.252 39.736 38.460 0.040 0.000 1.304 54 Y HN 0.634 nan 8.280 nan 0.000 0.455 55 Y N -0.891 119.534 120.300 0.208 0.000 2.509 55 Y HA 0.756 5.307 4.550 0.001 0.000 0.341 55 Y C -0.767 175.189 175.900 0.094 0.000 1.038 55 Y CA -1.699 56.459 58.100 0.098 0.000 1.089 55 Y CB 2.010 40.444 38.460 -0.043 0.000 1.241 55 Y HN 0.804 nan 8.280 nan 0.000 0.468 56 E N 2.613 122.914 120.200 0.168 0.000 2.114 56 E HA 0.157 4.507 4.350 0.000 0.000 0.266 56 E C -1.318 175.160 176.600 -0.202 0.000 0.896 56 E CA -0.777 55.475 56.400 -0.247 0.000 0.750 56 E CB 1.105 30.671 29.700 -0.224 0.000 1.121 56 E HN 0.822 nan 8.360 nan 0.000 0.413 57 Q N 3.948 123.623 119.800 -0.210 0.000 2.294 57 Q HA 0.142 4.482 4.340 0.000 0.000 0.257 57 Q C -0.959 174.977 176.000 -0.107 0.000 0.955 57 Q CA -0.105 55.632 55.803 -0.109 0.000 0.936 57 Q CB 0.889 29.602 28.738 -0.040 0.000 1.188 57 Q HN 0.510 nan 8.270 nan 0.000 0.420 58 Q N 3.421 123.230 119.800 0.015 0.000 2.353 58 Q HA 0.523 4.864 4.340 0.000 0.000 0.268 58 Q C -1.135 175.013 176.000 0.248 0.000 1.045 58 Q CA -0.753 55.164 55.803 0.190 0.000 0.811 58 Q CB 2.564 31.532 28.738 0.382 0.000 1.305 58 Q HN 0.473 nan 8.270 nan 0.000 0.447 59 R N 2.578 123.249 120.500 0.286 0.000 2.604 59 R HA 0.518 4.859 4.340 0.000 0.000 0.281 59 R C -2.042 174.465 176.300 0.346 0.000 1.020 59 R CA -0.307 55.874 56.100 0.135 0.000 0.899 59 R CB 1.486 31.794 30.300 0.012 0.000 1.205 59 R HN 0.805 nan 8.270 nan 0.000 0.450 60 W N 2.481 123.810 121.300 0.049 0.000 2.961 60 W HA 0.599 5.259 4.660 0.000 0.000 0.368 60 W C -1.835 174.683 176.519 -0.001 0.000 1.213 60 W CA -0.966 56.407 57.345 0.046 0.000 1.173 60 W CB 0.962 30.497 29.460 0.124 0.000 1.487 60 W HN 0.471 nan 8.180 nan 0.000 0.585 61 K N 1.615 122.106 120.400 0.151 0.000 2.513 61 K HA 0.627 4.947 4.320 0.000 0.000 0.251 61 K C -2.010 174.602 176.600 0.020 0.000 0.939 61 K CA -0.608 55.668 56.287 -0.019 0.000 0.793 61 K CB 1.618 34.089 32.500 -0.049 0.000 1.241 61 K HN 0.730 nan 8.250 nan 0.000 0.431 62 L N 4.017 125.209 121.223 -0.052 0.000 2.385 62 L HA 0.352 4.693 4.340 0.000 0.000 0.273 62 L C 0.794 177.611 176.870 -0.088 0.000 0.990 62 L CA -1.059 53.705 54.840 -0.127 0.000 0.821 62 L CB 1.732 43.650 42.059 -0.235 0.000 1.279 62 L HN 0.698 nan 8.230 nan 0.000 0.412 63 N N 0.779 119.434 118.700 -0.074 0.000 2.205 63 N HA -0.161 4.579 4.740 0.000 0.000 0.186 63 N C 1.775 177.288 175.510 0.004 0.000 1.015 63 N CA 1.645 54.677 53.050 -0.030 0.000 0.862 63 N CB 0.005 38.484 38.487 -0.013 0.000 0.986 63 N HN 0.736 nan 8.380 nan 0.000 0.429 64 S N 0.007 115.704 115.700 -0.006 0.000 2.474 64 S HA 0.013 4.483 4.470 0.000 0.000 0.235 64 S C 1.615 176.278 174.600 0.105 0.000 0.997 64 S CA 0.468 58.701 58.200 0.055 0.000 0.949 64 S CB -0.286 62.954 63.200 0.066 0.000 0.766 64 S HN 0.260 nan 8.310 nan 0.000 0.517 65 L N 0.311 121.592 121.223 0.096 0.000 2.653 65 L HA 0.396 4.737 4.340 0.000 0.000 0.231 65 L C 0.406 177.430 176.870 0.258 0.000 1.153 65 L CA -0.165 54.791 54.840 0.192 0.000 0.933 65 L CB -0.236 41.916 42.059 0.155 0.000 1.175 65 L HN 0.279 nan 8.230 nan 0.000 0.473 66 M N 0.153 119.847 119.600 0.158 0.000 2.250 66 M HA 0.277 4.757 4.480 0.000 0.000 0.344 66 M C -0.668 175.817 176.300 0.307 0.000 1.150 66 M CA -0.019 55.339 55.300 0.095 0.000 1.147 66 M CB 0.990 33.592 32.600 0.004 0.000 1.498 66 M HN 0.128 nan 8.290 nan 0.000 0.461 67 W N 0.722 122.065 121.300 0.072 0.000 3.025 67 W HA 0.538 5.199 4.660 0.001 0.000 0.343 67 W C -1.889 174.727 176.519 0.162 0.000 1.246 67 W CA -0.980 56.430 57.345 0.107 0.000 1.178 67 W CB 0.517 29.982 29.460 0.007 0.000 1.463 67 W HN 0.392 nan 8.180 nan 0.000 0.578 68 D N 2.025 122.658 120.400 0.388 0.000 2.359 68 D HA 0.352 4.992 4.640 0.000 0.000 0.230 68 D C -1.553 174.975 176.300 0.379 0.000 1.118 68 D CA -2.508 51.624 54.000 0.220 0.000 0.844 68 D CB 2.023 42.923 40.800 0.167 0.000 1.059 68 D HN 0.043 nan 8.370 nan 0.000 0.493 69 P HA -0.122 nan 4.420 nan 0.000 0.216 69 P C 0.949 178.365 177.300 0.193 0.000 1.150 69 P CA 0.876 64.122 63.100 0.244 0.000 0.843 69 P CB 0.257 31.909 31.700 -0.081 0.000 0.787 70 N N -0.463 118.288 118.700 0.085 0.000 2.364 70 N HA -0.139 4.601 4.740 0.000 0.000 0.183 70 N C 1.180 176.694 175.510 0.006 0.000 1.022 70 N CA 0.930 54.000 53.050 0.034 0.000 0.883 70 N CB -0.266 38.223 38.487 0.003 0.000 0.965 70 N HN 0.338 nan 8.380 nan 0.000 0.438 71 E N -0.290 119.919 120.200 0.014 0.000 2.478 71 E HA 0.002 4.352 4.350 0.000 0.000 0.194 71 E C -0.110 176.192 176.600 -0.496 0.000 1.045 71 E CA 0.297 56.565 56.400 -0.221 0.000 0.868 71 E CB 0.167 29.709 29.700 -0.265 0.000 0.885 71 E HN 0.476 nan 8.360 nan 0.000 0.505 72 Y N -0.170 120.151 120.300 0.035 0.000 2.577 72 Y HA 0.323 4.873 4.550 0.000 0.000 0.307 72 Y C 1.050 176.949 175.900 -0.002 0.000 0.940 72 Y CA -0.300 57.791 58.100 -0.016 0.000 1.132 72 Y CB 1.088 39.505 38.460 -0.073 0.000 1.184 72 Y HN 0.031 nan 8.280 nan 0.000 0.611 73 G N 1.343 110.185 108.800 0.070 0.000 2.283 73 G HA2 -0.396 3.564 3.960 0.000 0.000 0.280 73 G HA3 -0.396 3.564 3.960 0.000 0.000 0.280 73 G C 0.390 175.334 174.900 0.074 0.000 1.029 73 G CA 0.640 45.767 45.100 0.045 0.000 0.840 73 G HN 0.606 nan 8.290 nan 0.000 0.505 74 N N -2.080 116.680 118.700 0.100 0.000 2.741 74 N HA -0.179 4.562 4.740 0.000 0.000 0.250 74 N C 0.576 176.160 175.510 0.124 0.000 1.115 74 N CA 1.445 54.546 53.050 0.086 0.000 0.724 74 N CB -1.451 37.057 38.487 0.035 0.000 1.090 74 N HN 0.792 nan 8.380 nan 0.000 0.558 75 I N 0.875 121.567 120.570 0.202 0.000 2.598 75 I HA -0.025 4.145 4.170 0.000 0.000 0.284 75 I C 1.802 178.171 176.117 0.420 0.000 1.140 75 I CA 0.632 62.082 61.300 0.250 0.000 1.420 75 I CB 0.658 38.764 38.000 0.176 0.000 1.387 75 I HN 0.208 nan 8.210 nan 0.000 0.553 76 T N 0.187 114.936 114.554 0.325 0.000 2.990 76 T HA 0.226 4.576 4.350 0.000 0.000 0.250 76 T C -0.124 174.850 174.700 0.456 0.000 1.041 76 T CA -0.171 62.099 62.100 0.284 0.000 1.010 76 T CB -0.124 68.811 68.868 0.112 0.000 1.003 76 T HN 0.723 nan 8.240 nan 0.000 0.499 77 D N 0.578 121.266 120.400 0.481 0.000 2.622 77 D HA 0.561 5.201 4.640 0.000 0.000 0.255 77 D C -1.021 175.516 176.300 0.394 0.000 1.246 77 D CA -1.119 53.130 54.000 0.415 0.000 0.795 77 D CB 0.777 41.666 40.800 0.149 0.000 1.369 77 D HN 0.299 nan 8.370 nan 0.000 0.425 78 F N -2.580 117.463 119.950 0.155 0.000 2.668 78 F HA 0.808 5.336 4.527 0.001 0.000 0.309 78 F C -1.077 174.751 175.800 0.047 0.000 1.117 78 F CA -1.353 56.675 58.000 0.046 0.000 0.951 78 F CB 1.399 40.363 39.000 -0.059 0.000 1.323 78 F HN 0.150 nan 8.300 nan 0.000 0.451 79 R N 0.933 121.562 120.500 0.215 0.000 2.349 79 R HA 0.739 5.079 4.340 0.000 0.000 0.299 79 R C -0.683 175.771 176.300 0.256 0.000 1.027 79 R CA -0.428 55.746 56.100 0.124 0.000 0.958 79 R CB 1.588 31.944 30.300 0.094 0.000 1.047 79 R HN 0.895 nan 8.270 nan 0.000 0.468 80 T N 0.192 114.850 114.554 0.172 0.000 2.894 80 T HA 0.274 4.624 4.350 0.000 0.000 0.309 80 T C -0.883 173.869 174.700 0.088 0.000 1.208 80 T CA -0.580 61.656 62.100 0.227 0.000 1.016 80 T CB 1.271 70.424 68.868 0.474 0.000 1.192 80 T HN 0.506 nan 8.240 nan 0.000 0.491 81 S N 1.830 117.564 115.700 0.058 0.000 2.552 81 S HA 0.295 4.765 4.470 0.000 0.000 0.289 81 S C 1.695 176.250 174.600 -0.077 0.000 1.304 81 S CA 0.260 58.456 58.200 -0.007 0.000 1.063 81 S CB 0.191 63.382 63.200 -0.015 0.000 0.848 81 S HN 0.886 nan 8.310 nan 0.000 0.499 82 A N 4.903 127.637 122.820 -0.143 0.000 2.076 82 A HA 0.046 4.367 4.320 0.000 0.000 0.220 82 A C 2.300 179.766 177.584 -0.198 0.000 1.160 82 A CA 1.790 53.652 52.037 -0.291 0.000 0.653 82 A CB -1.142 17.535 19.000 -0.537 0.000 0.801 82 A HN 1.270 nan 8.150 nan 0.000 0.455 83 A N -0.294 122.447 122.820 -0.132 0.000 2.121 83 A HA -0.071 4.249 4.320 0.000 0.000 0.218 83 A C 1.446 178.947 177.584 -0.139 0.000 1.154 83 A CA 1.479 53.450 52.037 -0.110 0.000 0.679 83 A CB -0.334 18.622 19.000 -0.074 0.000 0.795 83 A HN 0.431 nan 8.150 nan 0.000 0.458 84 D N -0.258 120.023 120.400 -0.198 0.000 2.347 84 D HA 0.111 4.751 4.640 0.000 0.000 0.215 84 D C 0.832 176.872 176.300 -0.432 0.000 0.976 84 D CA 0.845 54.609 54.000 -0.393 0.000 0.884 84 D CB -0.011 40.457 40.800 -0.554 0.000 0.915 84 D HN 0.738 nan 8.370 nan 0.000 0.526 85 I N -4.920 115.547 120.570 -0.172 0.000 3.174 85 I HA 0.473 4.643 4.170 0.000 0.000 0.313 85 I C -0.825 175.381 176.117 0.148 0.000 1.155 85 I CA -1.565 59.750 61.300 0.025 0.000 0.977 85 I CB 1.736 39.817 38.000 0.134 0.000 1.248 85 I HN -0.241 nan 8.210 nan 0.000 0.453 86 W N 3.682 125.067 121.300 0.140 0.000 2.210 86 W HA 0.507 5.167 4.660 0.000 0.000 0.330 86 W C -0.304 176.283 176.519 0.113 0.000 1.334 86 W CA 0.773 58.207 57.345 0.149 0.000 1.227 86 W CB 0.871 30.514 29.460 0.305 0.000 1.178 86 W HN 0.771 nan 8.180 nan 0.000 0.560 87 T N 4.749 118.737 114.554 -0.942 0.000 2.906 87 T HA 0.559 4.910 4.350 0.000 0.000 0.295 87 T C -2.654 170.953 174.700 -1.821 0.000 1.061 87 T CA -2.185 59.256 62.100 -1.099 0.000 1.000 87 T CB 1.741 70.321 68.868 -0.480 0.000 1.103 87 T HN 0.320 nan 8.240 nan 0.000 0.486 88 P HA 0.226 nan 4.420 nan 0.000 0.275 88 P C -0.314 176.780 177.300 -0.342 0.000 1.228 88 P CA -0.201 62.362 63.100 -0.895 0.000 0.786 88 P CB 0.561 31.973 31.700 -0.480 0.000 0.927 89 D N 2.585 122.940 120.400 -0.074 0.000 3.085 89 D HA 0.046 4.686 4.640 0.000 0.000 0.243 89 D C 0.211 176.611 176.300 0.166 0.000 1.232 89 D CA -0.265 53.772 54.000 0.062 0.000 0.913 89 D CB -0.536 40.358 40.800 0.157 0.000 1.108 89 D HN 0.091 nan 8.370 nan 0.000 0.468 90 I N 1.242 121.900 120.570 0.147 0.000 2.598 90 I HA 0.098 4.268 4.170 0.000 0.000 0.284 90 I C 0.508 176.801 176.117 0.293 0.000 1.140 90 I CA 0.335 61.784 61.300 0.250 0.000 1.420 90 I CB 0.244 38.374 38.000 0.217 0.000 1.387 90 I HN 0.018 nan 8.210 nan 0.000 0.553 91 T N 5.115 119.892 114.554 0.373 0.000 2.912 91 T HA 0.587 4.937 4.350 0.000 0.000 0.299 91 T C -0.034 174.838 174.700 0.287 0.000 1.052 91 T CA -0.587 61.671 62.100 0.263 0.000 0.996 91 T CB 2.030 70.966 68.868 0.112 0.000 1.070 91 T HN 0.682 nan 8.240 nan 0.000 0.465 92 A N 1.452 124.325 122.820 0.090 0.000 2.440 92 A HA 0.419 4.739 4.320 0.000 0.000 0.251 92 A C 0.053 177.593 177.584 -0.074 0.000 1.089 92 A CA 0.008 51.874 52.037 -0.285 0.000 0.779 92 A CB -0.099 18.716 19.000 -0.308 0.000 1.022 92 A HN 0.964 nan 8.150 nan 0.000 0.492 93 Y N 1.444 121.651 120.300 -0.154 0.000 2.511 93 Y HA 0.055 4.605 4.550 0.000 0.000 0.279 93 Y C 1.733 177.643 175.900 0.016 0.000 1.157 93 Y CA 1.301 59.426 58.100 0.041 0.000 1.300 93 Y CB 0.497 38.996 38.460 0.065 0.000 1.052 93 Y HN 0.722 nan 8.280 nan 0.000 0.529 94 S N -1.814 113.923 115.700 0.062 0.000 2.977 94 S HA 0.202 4.672 4.470 0.000 0.000 0.250 94 S C 0.084 174.731 174.600 0.080 0.000 1.005 94 S CA -0.440 57.805 58.200 0.074 0.000 1.081 94 S CB -0.778 62.490 63.200 0.114 0.000 1.018 94 S HN 0.136 nan 8.310 nan 0.000 0.539 95 S N 1.461 117.177 115.700 0.025 0.000 2.584 95 S HA 0.364 4.834 4.470 0.000 0.000 0.270 95 S C 1.012 175.625 174.600 0.023 0.000 1.346 95 S CA 0.411 58.641 58.200 0.050 0.000 1.018 95 S CB 0.841 64.043 63.200 0.004 0.000 0.899 95 S HN 0.707 nan 8.310 nan 0.000 0.542 96 T N -1.286 113.287 114.554 0.031 0.000 3.040 96 T HA 0.387 4.737 4.350 0.000 0.000 0.266 96 T C 0.362 175.057 174.700 -0.008 0.000 1.005 96 T CA -0.564 61.537 62.100 0.001 0.000 0.906 96 T CB -0.145 68.720 68.868 -0.005 0.000 1.082 96 T HN 0.711 nan 8.240 nan 0.000 0.531 97 R N 0.833 121.333 120.500 -0.000 0.000 2.739 97 R HA 0.550 4.890 4.340 0.000 0.000 0.271 97 R C -3.251 173.040 176.300 -0.015 0.000 1.010 97 R CA -2.147 53.947 56.100 -0.009 0.000 0.897 97 R CB 0.913 31.214 30.300 0.003 0.000 1.236 97 R HN 0.018 nan 8.270 nan 0.000 0.466 98 P HA 0.026 nan 4.420 nan 0.000 0.268 98 P C -0.317 176.978 177.300 -0.008 0.000 1.205 98 P CA -0.326 62.754 63.100 -0.033 0.000 0.771 98 P CB 0.488 32.164 31.700 -0.040 0.000 0.858 99 V N 3.886 123.802 119.914 0.004 0.000 2.788 99 V HA -0.088 4.033 4.120 0.000 0.000 0.307 99 V C 0.739 176.833 176.094 -0.000 0.000 1.069 99 V CA 0.669 62.984 62.300 0.024 0.000 1.173 99 V CB -0.143 31.715 31.823 0.057 0.000 0.925 99 V HN 0.517 nan 8.190 nan 0.000 0.492 100 Q N 3.029 122.822 119.800 -0.013 0.000 2.290 100 Q HA 0.476 4.816 4.340 0.000 0.000 0.259 100 Q C -0.937 175.038 176.000 -0.042 0.000 0.941 100 Q CA -0.617 55.172 55.803 -0.025 0.000 0.912 100 Q CB 2.136 30.859 28.738 -0.025 0.000 1.244 100 Q HN 0.596 nan 8.270 nan 0.000 0.441 101 V N 4.793 124.689 119.914 -0.030 0.000 2.461 101 V HA 0.120 4.240 4.120 0.000 0.000 0.275 101 V C 0.695 176.764 176.094 -0.042 0.000 1.047 101 V CA 0.043 62.321 62.300 -0.036 0.000 0.955 101 V CB 0.955 32.773 31.823 -0.007 0.000 0.988 101 V HN 0.786 nan 8.190 nan 0.000 0.471 102 L N 3.863 125.050 121.223 -0.061 0.000 2.766 102 L HA 0.268 4.609 4.340 0.000 0.000 0.242 102 L C 0.725 177.565 176.870 -0.050 0.000 1.136 102 L CA 0.193 54.999 54.840 -0.056 0.000 0.933 102 L CB 0.470 42.487 42.059 -0.070 0.000 1.241 102 L HN 0.778 nan 8.230 nan 0.000 0.522 103 S N -1.552 114.118 115.700 -0.050 0.000 2.599 103 S HA 0.699 5.170 4.470 0.000 0.000 0.287 103 S C -2.884 171.709 174.600 -0.011 0.000 1.105 103 S CA -1.476 56.696 58.200 -0.048 0.000 0.899 103 S CB 1.770 64.915 63.200 -0.091 0.000 1.100 103 S HN -0.245 nan 8.310 nan 0.000 0.482 104 P HA 0.209 nan 4.420 nan 0.000 0.268 104 P C -0.889 176.477 177.300 0.110 0.000 1.205 104 P CA -0.110 63.014 63.100 0.040 0.000 0.771 104 P CB 0.120 31.838 31.700 0.030 0.000 0.858 105 Q N 2.385 122.267 119.800 0.136 0.000 2.844 105 Q HA 0.328 4.668 4.340 0.000 0.000 0.235 105 Q C -0.309 175.784 176.000 0.155 0.000 1.336 105 Q CA 0.136 56.085 55.803 0.243 0.000 1.026 105 Q CB -0.356 28.478 28.738 0.159 0.000 1.513 105 Q HN 0.446 nan 8.270 nan 0.000 0.577 106 I N 0.440 121.144 120.570 0.224 0.000 2.619 106 I HA 0.639 4.809 4.170 0.000 0.000 0.292 106 I C -0.592 175.624 176.117 0.164 0.000 1.100 106 I CA -0.941 60.425 61.300 0.109 0.000 1.043 106 I CB 2.056 40.105 38.000 0.082 0.000 1.239 106 I HN 0.283 nan 8.210 nan 0.000 0.420 107 A N 5.104 127.944 122.820 0.033 0.000 2.346 107 A HA 0.916 5.236 4.320 0.000 0.000 0.313 107 A C -1.042 176.513 177.584 -0.049 0.000 1.140 107 A CA -0.617 51.433 52.037 0.021 0.000 0.826 107 A CB 1.754 20.669 19.000 -0.141 0.000 1.332 107 A HN 0.397 nan 8.150 nan 0.000 0.457 108 V N 0.973 120.826 119.914 -0.102 0.000 2.448 108 V HA 0.475 4.595 4.120 0.000 0.000 0.295 108 V C -0.516 175.409 176.094 -0.282 0.000 1.025 108 V CA -0.462 61.738 62.300 -0.167 0.000 0.859 108 V CB 1.281 33.040 31.823 -0.107 0.000 0.988 108 V HN 0.617 nan 8.190 nan 0.000 0.431 109 V N 3.859 123.504 119.914 -0.447 0.000 2.435 109 V HA 0.590 4.710 4.120 0.000 0.000 0.290 109 V C 0.264 176.213 176.094 -0.241 0.000 1.030 109 V CA -0.266 61.764 62.300 -0.449 0.000 0.881 109 V CB 1.955 33.367 31.823 -0.686 0.000 0.983 109 V HN 0.930 nan 8.190 nan 0.000 0.445 110 T N 1.959 116.408 114.554 -0.175 0.000 2.912 110 T HA 0.326 4.676 4.350 0.000 0.000 0.288 110 T C 1.022 175.354 174.700 -0.612 0.000 1.030 110 T CA -0.164 61.808 62.100 -0.213 0.000 1.020 110 T CB 1.275 69.991 68.868 -0.254 0.000 1.056 110 T HN 0.994 nan 8.240 nan 0.000 0.480 111 H N 0.648 119.077 119.070 -1.068 0.000 2.489 111 H HA -0.080 4.477 4.556 0.000 0.000 0.295 111 H C 1.341 176.120 175.328 -0.915 0.000 1.082 111 H CA 1.750 56.660 56.048 -1.897 0.000 1.295 111 H CB -0.106 28.727 29.762 -1.549 0.000 1.380 111 H HN 0.533 nan 8.280 nan 0.000 0.548 112 D N -0.260 119.552 120.400 -0.980 0.000 2.349 112 D HA 0.062 4.703 4.640 0.000 0.000 0.224 112 D C 1.674 177.764 176.300 -0.349 0.000 1.029 112 D CA 0.543 54.193 54.000 -0.583 0.000 0.879 112 D CB -0.400 40.078 40.800 -0.538 0.000 0.906 112 D HN 0.666 nan 8.370 nan 0.000 0.528 113 G N -0.386 108.218 108.800 -0.327 0.000 2.175 113 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 113 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 113 G C 0.222 175.002 174.900 -0.200 0.000 0.982 113 G CA 0.177 45.175 45.100 -0.170 0.000 0.641 113 G HN 0.416 nan 8.290 nan 0.000 0.527 114 S N -0.330 115.210 115.700 -0.267 0.000 2.565 114 S HA 0.606 5.076 4.470 0.000 0.000 0.276 114 S C 0.324 174.691 174.600 -0.388 0.000 1.326 114 S CA -0.232 57.788 58.200 -0.299 0.000 1.045 114 S CB 2.326 65.370 63.200 -0.260 0.000 0.918 114 S HN 0.743 nan 8.310 nan 0.000 0.505 115 V N 3.984 123.527 119.914 -0.619 0.000 2.604 115 V HA 0.528 4.648 4.120 0.000 0.000 0.305 115 V C -0.311 175.354 176.094 -0.716 0.000 1.043 115 V CA -0.685 61.155 62.300 -0.767 0.000 0.888 115 V CB 1.740 32.832 31.823 -1.219 0.000 0.995 115 V HN 0.917 nan 8.190 nan 0.000 0.429 116 M N 5.432 124.781 119.600 -0.418 0.000 2.253 116 M HA 0.694 5.174 4.480 0.000 0.000 0.314 116 M C -2.231 174.051 176.300 -0.031 0.000 1.019 116 M CA -0.501 54.673 55.300 -0.211 0.000 0.932 116 M CB 1.635 34.152 32.600 -0.137 0.000 1.606 116 M HN 0.643 nan 8.290 nan 0.000 0.430 117 F N 7.173 127.053 119.950 -0.117 0.000 2.562 117 F HA 0.570 5.097 4.527 0.001 0.000 0.319 117 F C -1.708 174.093 175.800 0.002 0.000 1.154 117 F CA -1.289 56.702 58.000 -0.016 0.000 0.931 117 F CB 1.384 40.463 39.000 0.132 0.000 1.198 117 F HN 0.423 nan 8.300 nan 0.000 0.444 118 I N 7.909 128.276 120.570 -0.340 0.000 2.833 118 I HA 0.239 4.409 4.170 0.000 0.000 0.286 118 I C -2.644 173.181 176.117 -0.486 0.000 1.287 118 I CA -1.852 59.233 61.300 -0.359 0.000 1.046 118 I CB 0.364 38.199 38.000 -0.274 0.000 1.612 118 I HN 0.271 nan 8.210 nan 0.000 0.585 119 P HA 0.288 nan 4.420 nan 0.000 0.282 119 P C -0.142 177.045 177.300 -0.189 0.000 1.262 119 P CA -0.079 62.732 63.100 -0.482 0.000 0.773 119 P CB 1.596 32.962 31.700 -0.558 0.000 0.879 120 A N 4.491 127.231 122.820 -0.134 0.000 2.331 120 A HA 0.428 4.748 4.320 0.000 0.000 0.283 120 A C 0.035 177.522 177.584 -0.162 0.000 1.142 120 A CA -0.183 51.812 52.037 -0.071 0.000 0.812 120 A CB 0.307 19.284 19.000 -0.038 0.000 1.074 120 A HN 0.596 nan 8.150 nan 0.000 0.497 121 Q N 0.459 120.064 119.800 -0.325 0.000 2.416 121 Q HA 0.467 4.807 4.340 0.000 0.000 0.281 121 Q C -0.889 174.845 176.000 -0.444 0.000 1.067 121 Q CA -0.772 54.809 55.803 -0.369 0.000 0.809 121 Q CB 2.897 31.392 28.738 -0.406 0.000 1.418 121 Q HN 0.787 nan 8.270 nan 0.000 0.411 122 R N 1.800 122.167 120.500 -0.223 0.000 2.387 122 R HA 0.576 4.916 4.340 0.000 0.000 0.314 122 R C -1.697 174.584 176.300 -0.031 0.000 0.958 122 R CA -0.595 55.428 56.100 -0.129 0.000 0.846 122 R CB 0.842 31.107 30.300 -0.058 0.000 1.147 122 R HN 0.518 nan 8.270 nan 0.000 0.447 123 L N 2.653 123.919 121.223 0.072 0.000 2.385 123 L HA 0.463 4.803 4.340 0.000 0.000 0.273 123 L C -1.243 175.764 176.870 0.229 0.000 0.990 123 L CA -0.027 54.927 54.840 0.191 0.000 0.821 123 L CB 2.446 44.730 42.059 0.376 0.000 1.279 123 L HN 0.524 nan 8.230 nan 0.000 0.412 124 S N 5.196 121.006 115.700 0.183 0.000 2.442 124 S HA 0.765 5.235 4.470 0.000 0.000 0.297 124 S C -0.787 173.957 174.600 0.240 0.000 1.131 124 S CA -0.334 57.968 58.200 0.169 0.000 1.092 124 S CB 0.356 63.596 63.200 0.067 0.000 0.998 124 S HN 0.515 nan 8.310 nan 0.000 0.478 125 F N 0.224 120.174 119.950 -0.000 0.000 2.643 125 F HA 0.672 5.200 4.527 0.000 0.000 0.314 125 F C -0.800 174.991 175.800 -0.015 0.000 1.096 125 F CA -1.646 56.344 58.000 -0.017 0.000 0.953 125 F CB 1.008 39.989 39.000 -0.033 0.000 1.345 125 F HN 0.262 nan 8.300 nan 0.000 0.468 126 M N 3.171 122.694 119.600 -0.129 0.000 2.307 126 M HA 0.328 4.808 4.480 0.000 0.000 0.346 126 M C -0.835 175.259 176.300 -0.345 0.000 1.552 126 M CA 0.125 55.313 55.300 -0.185 0.000 1.116 126 M CB 0.305 32.892 32.600 -0.022 0.000 1.889 126 M HN 0.701 nan 8.290 nan 0.000 0.460 127 c N 3.978 122.350 118.600 -0.379 0.000 2.989 127 c HA 0.319 4.889 4.570 0.000 0.000 0.397 127 c C -1.336 172.661 174.090 -0.155 0.000 1.022 127 c CA -0.963 55.177 56.329 -0.315 0.000 1.232 127 c CB 1.428 43.565 42.510 -0.622 0.000 1.638 127 c HN 0.871 nan 8.230 nan 0.000 0.534 128 D N 6.640 126.999 120.400 -0.069 0.000 2.347 128 D HA 0.411 5.051 4.640 0.000 0.000 0.235 128 D C -1.373 174.908 176.300 -0.032 0.000 1.149 128 D CA -1.845 52.128 54.000 -0.045 0.000 0.850 128 D CB 1.622 42.402 40.800 -0.034 0.000 1.061 128 D HN 0.524 nan 8.370 nan 0.000 0.487 129 P HA 0.060 nan 4.420 nan 0.000 0.257 129 P C -0.144 177.094 177.300 -0.103 0.000 1.325 129 P CA -0.245 62.822 63.100 -0.055 0.000 0.850 129 P CB -0.110 31.593 31.700 0.005 0.000 1.324 130 T N 0.885 115.396 114.554 -0.071 0.000 2.866 130 T HA 0.279 4.629 4.350 0.000 0.000 0.293 130 T C 1.514 176.156 174.700 -0.096 0.000 1.005 130 T CA 1.647 63.709 62.100 -0.064 0.000 1.162 130 T CB -0.192 68.650 68.868 -0.043 0.000 0.968 130 T HN 0.389 nan 8.240 nan 0.000 0.530 131 G N 2.131 110.880 108.800 -0.084 0.000 2.176 131 G HA2 -0.284 3.676 3.960 0.000 0.000 0.232 131 G HA3 -0.284 3.676 3.960 0.000 0.000 0.232 131 G C 1.069 175.891 174.900 -0.131 0.000 0.986 131 G CA 0.168 45.210 45.100 -0.097 0.000 0.643 131 G HN 0.685 nan 8.290 nan 0.000 0.522 132 V N 2.006 121.824 119.914 -0.160 0.000 2.594 132 V HA -0.005 4.115 4.120 0.000 0.000 0.253 132 V C 1.965 178.042 176.094 -0.028 0.000 1.069 132 V CA 2.722 64.921 62.300 -0.169 0.000 1.082 132 V CB -0.147 31.593 31.823 -0.140 0.000 0.680 132 V HN 0.675 nan 8.190 nan 0.000 0.469 133 D N -0.206 120.186 120.400 -0.012 0.000 2.561 133 D HA 0.120 4.760 4.640 0.000 0.000 0.232 133 D C 0.406 176.700 176.300 -0.010 0.000 1.198 133 D CA 0.581 54.585 54.000 0.006 0.000 0.826 133 D CB -0.005 40.804 40.800 0.015 0.000 0.992 133 D HN 0.556 nan 8.370 nan 0.000 0.490 134 S N -1.910 113.775 115.700 -0.026 0.000 2.627 134 S HA 0.317 4.787 4.470 0.000 0.000 0.283 134 S C 0.781 175.364 174.600 -0.028 0.000 1.127 134 S CA -0.792 57.392 58.200 -0.027 0.000 0.863 134 S CB 2.477 65.655 63.200 -0.036 0.000 1.121 134 S HN -0.061 nan 8.310 nan 0.000 0.479 135 E N 0.472 120.659 120.200 -0.022 0.000 2.110 135 E HA -0.202 4.148 4.350 0.000 0.000 0.193 135 E C 1.648 178.233 176.600 -0.026 0.000 0.988 135 E CA 1.428 57.817 56.400 -0.019 0.000 0.804 135 E CB -0.099 29.593 29.700 -0.014 0.000 0.745 135 E HN 0.829 nan 8.360 nan 0.000 0.458 136 E N -0.372 119.808 120.200 -0.034 0.000 2.208 136 E HA -0.043 4.307 4.350 0.000 0.000 0.193 136 E C 0.791 177.352 176.600 -0.066 0.000 0.988 136 E CA 0.639 57.015 56.400 -0.041 0.000 0.828 136 E CB 0.067 29.744 29.700 -0.038 0.000 0.763 136 E HN 0.324 nan 8.360 nan 0.000 0.478 137 G N 0.067 108.813 108.800 -0.091 0.000 2.681 137 G HA2 -0.115 3.845 3.960 0.000 0.000 0.220 137 G HA3 -0.115 3.845 3.960 0.000 0.000 0.220 137 G C -0.353 174.404 174.900 -0.238 0.000 1.353 137 G CA -0.357 44.642 45.100 -0.167 0.000 0.872 137 G HN 0.605 nan 8.290 nan 0.000 0.557 138 A N -1.251 121.296 122.820 -0.455 0.000 2.330 138 A HA 0.962 5.282 4.320 0.000 0.000 0.329 138 A C 0.161 177.568 177.584 -0.294 0.000 1.135 138 A CA 0.570 52.349 52.037 -0.430 0.000 0.817 138 A CB 1.754 20.372 19.000 -0.637 0.000 1.269 138 A HN 1.650 nan 8.150 nan 0.000 0.469 139 T N 0.396 114.902 114.554 -0.081 0.000 2.848 139 T HA 0.564 4.914 4.350 0.000 0.000 0.285 139 T C -0.888 173.898 174.700 0.142 0.000 0.995 139 T CA -0.202 61.939 62.100 0.068 0.000 0.970 139 T CB 0.777 69.667 68.868 0.036 0.000 0.976 139 T HN 0.760 nan 8.240 nan 0.000 0.441 140 c N 2.070 120.822 118.600 0.253 0.000 3.080 140 c HA 1.017 5.587 4.570 0.000 0.000 0.307 140 c C -0.303 173.928 174.090 0.234 0.000 1.311 140 c CA -0.618 55.866 56.329 0.259 0.000 1.533 140 c CB 1.450 44.166 42.510 0.344 0.000 1.970 140 c HN 1.096 nan 8.230 nan 0.000 0.467 141 A N 0.588 123.551 122.820 0.239 0.000 2.549 141 A HA 0.879 5.200 4.320 0.000 0.000 0.297 141 A C -1.584 176.054 177.584 0.090 0.000 1.061 141 A CA -0.458 51.642 52.037 0.105 0.000 0.690 141 A CB 1.629 20.662 19.000 0.055 0.000 1.287 141 A HN 1.477 nan 8.150 nan 0.000 0.402 142 V N 1.872 121.715 119.914 -0.119 0.000 2.777 142 V HA 0.552 4.673 4.120 0.000 0.000 0.306 142 V C -1.175 174.748 176.094 -0.286 0.000 1.112 142 V CA -0.732 61.421 62.300 -0.245 0.000 0.917 142 V CB 2.012 33.472 31.823 -0.605 0.000 1.018 142 V HN 0.910 nan 8.190 nan 0.000 0.426 143 K N 5.835 126.102 120.400 -0.221 0.000 2.172 143 K HA 0.604 4.924 4.320 0.000 0.000 0.276 143 K C -1.454 175.020 176.600 -0.211 0.000 1.013 143 K CA -0.095 56.111 56.287 -0.134 0.000 0.913 143 K CB 1.493 33.923 32.500 -0.116 0.000 1.055 143 K HN 0.543 nan 8.250 nan 0.000 0.461 144 F N 0.457 120.465 119.950 0.098 0.000 2.495 144 F HA 0.616 5.143 4.527 0.000 0.000 0.327 144 F C 0.753 176.706 175.800 0.255 0.000 1.103 144 F CA -0.405 57.743 58.000 0.246 0.000 0.949 144 F CB 2.442 41.611 39.000 0.281 0.000 1.142 144 F HN 0.656 nan 8.300 nan 0.000 0.457 145 G N 0.313 109.452 108.800 0.565 0.000 2.495 145 G HA2 0.366 4.327 3.960 0.000 0.000 0.294 145 G HA3 0.366 4.327 3.960 0.000 0.000 0.294 145 G C -1.550 173.685 174.900 0.559 0.000 1.397 145 G CA -0.925 44.455 45.100 0.466 0.000 0.790 145 G HN 0.595 nan 8.290 nan 0.000 0.486 146 S N -0.460 115.511 115.700 0.453 0.000 2.552 146 S HA 0.062 4.532 4.470 0.000 0.000 0.289 146 S C 1.082 176.032 174.600 0.583 0.000 1.304 146 S CA 0.117 58.594 58.200 0.462 0.000 1.063 146 S CB 0.193 63.646 63.200 0.422 0.000 0.848 146 S HN 0.568 nan 8.310 nan 0.000 0.499 147 W N 4.345 125.793 121.300 0.246 0.000 2.441 147 W HA -0.041 4.619 4.660 0.000 0.000 0.302 147 W C 1.524 178.160 176.519 0.194 0.000 1.191 147 W CA 1.546 58.966 57.345 0.125 0.000 1.327 147 W CB -0.106 29.340 29.460 -0.023 0.000 1.128 147 W HN 0.733 nan 8.180 nan 0.000 0.522 148 V N -2.924 117.119 119.914 0.214 0.000 3.661 148 V HA 0.219 4.339 4.120 0.000 0.000 0.271 148 V C -0.512 175.525 176.094 -0.095 0.000 1.315 148 V CA -0.024 62.267 62.300 -0.014 0.000 1.072 148 V CB -0.925 30.817 31.823 -0.136 0.000 0.830 148 V HN -0.013 nan 8.190 nan 0.000 0.443 149 Y N 2.523 122.927 120.300 0.173 0.000 2.328 149 Y HA 0.694 5.244 4.550 0.000 0.000 0.337 149 Y C 1.082 176.783 175.900 -0.332 0.000 1.008 149 Y CA -0.217 57.883 58.100 -0.000 0.000 1.129 149 Y CB 1.578 40.073 38.460 0.058 0.000 1.185 149 Y HN 0.302 nan 8.280 nan 0.000 0.476 150 S N 0.890 116.342 115.700 -0.414 0.000 2.641 150 S HA 0.275 4.745 4.470 0.000 0.000 0.261 150 S C 1.551 175.878 174.600 -0.456 0.000 1.257 150 S CA -0.216 57.418 58.200 -0.944 0.000 0.983 150 S CB 0.881 63.674 63.200 -0.678 0.000 0.990 150 S HN 0.911 nan 8.310 nan 0.000 0.572 151 G N -0.370 108.110 108.800 -0.534 0.000 2.498 151 G HA2 -0.046 3.914 3.960 0.000 0.000 0.219 151 G HA3 -0.046 3.914 3.960 0.000 0.000 0.219 151 G C 0.702 175.494 174.900 -0.179 0.000 1.119 151 G CA 0.259 45.156 45.100 -0.338 0.000 0.766 151 G HN 0.607 nan 8.290 nan 0.000 0.552 152 F N 0.694 120.587 119.950 -0.094 0.000 2.502 152 F HA 0.179 4.706 4.527 0.000 0.000 0.298 152 F C 2.345 178.120 175.800 -0.043 0.000 1.111 152 F CA 0.649 58.618 58.000 -0.051 0.000 1.445 152 F CB 0.018 38.997 39.000 -0.035 0.000 1.081 152 F HN 0.207 nan 8.300 nan 0.000 0.558 153 E N -0.670 119.594 120.200 0.108 0.000 2.288 153 E HA 0.285 4.636 4.350 0.000 0.000 0.200 153 E C 0.229 176.783 176.600 -0.077 0.000 0.880 153 E CA 0.381 56.795 56.400 0.022 0.000 0.971 153 E CB 0.710 30.475 29.700 0.109 0.000 0.954 153 E HN 0.077 nan 8.360 nan 0.000 0.489 154 I N 1.688 122.231 120.570 -0.045 0.000 2.410 154 I HA 0.280 4.450 4.170 0.000 0.000 0.286 154 I C -0.918 175.193 176.117 -0.011 0.000 1.009 154 I CA -0.863 60.420 61.300 -0.028 0.000 1.111 154 I CB 1.602 39.619 38.000 0.028 0.000 1.262 154 I HN -0.013 nan 8.210 nan 0.000 0.443 155 D N 6.514 126.917 120.400 0.004 0.000 2.268 155 D HA 0.678 5.319 4.640 0.000 0.000 0.249 155 D C -0.932 175.391 176.300 0.039 0.000 1.008 155 D CA -0.159 53.845 54.000 0.007 0.000 0.939 155 D CB 1.667 42.473 40.800 0.010 0.000 1.170 155 D HN 0.278 nan 8.370 nan 0.000 0.468 156 L N 1.091 122.338 121.223 0.040 0.000 2.323 156 L HA 0.611 4.951 4.340 0.000 0.000 0.265 156 L C -0.141 176.760 176.870 0.051 0.000 1.012 156 L CA -0.937 53.941 54.840 0.063 0.000 0.820 156 L CB 1.968 44.075 42.059 0.080 0.000 1.334 156 L HN 0.463 nan 8.230 nan 0.000 0.427 157 K N -0.707 119.728 120.400 0.058 0.000 2.555 157 K HA 0.722 5.042 4.320 0.000 0.000 0.279 157 K C -1.241 175.387 176.600 0.047 0.000 0.986 157 K CA -0.810 55.504 56.287 0.046 0.000 0.880 157 K CB 2.115 34.638 32.500 0.038 0.000 1.474 157 K HN 0.560 nan 8.250 nan 0.000 0.433 158 T N -1.949 112.628 114.554 0.039 0.000 2.885 158 T HA 0.305 4.656 4.350 0.000 0.000 0.285 158 T C -0.181 174.534 174.700 0.024 0.000 1.019 158 T CA -0.734 61.387 62.100 0.034 0.000 1.010 158 T CB 1.453 70.347 68.868 0.043 0.000 1.022 158 T HN 0.516 nan 8.240 nan 0.000 0.466 159 D N 0.574 120.984 120.400 0.017 0.000 2.323 159 D HA 0.134 4.774 4.640 0.000 0.000 0.209 159 D C 0.643 176.951 176.300 0.014 0.000 0.973 159 D CA 0.903 54.911 54.000 0.013 0.000 0.874 159 D CB 0.563 41.367 40.800 0.007 0.000 0.930 159 D HN 0.670 nan 8.370 nan 0.000 0.521 160 T N -0.386 114.178 114.554 0.017 0.000 2.889 160 T HA 0.184 4.534 4.350 0.000 0.000 0.315 160 T C -1.018 173.696 174.700 0.024 0.000 1.291 160 T CA -0.709 61.401 62.100 0.018 0.000 1.028 160 T CB 1.723 70.600 68.868 0.015 0.000 1.235 160 T HN -0.135 nan 8.240 nan 0.000 0.491 161 D N 1.339 121.751 120.400 0.020 0.000 2.339 161 D HA 0.121 4.761 4.640 0.000 0.000 0.217 161 D C 0.259 176.570 176.300 0.017 0.000 1.050 161 D CA 0.075 54.088 54.000 0.021 0.000 0.856 161 D CB 0.277 41.087 40.800 0.016 0.000 0.922 161 D HN 0.223 nan 8.370 nan 0.000 0.518 162 Q N 1.070 120.879 119.800 0.016 0.000 2.303 162 Q HA 0.279 4.619 4.340 0.000 0.000 0.257 162 Q C -0.255 175.754 176.000 0.015 0.000 0.941 162 Q CA -0.663 55.146 55.803 0.010 0.000 0.931 162 Q CB 2.453 31.195 28.738 0.008 0.000 1.215 162 Q HN 0.087 nan 8.270 nan 0.000 0.437 163 V N 2.612 122.531 119.914 0.009 0.000 2.763 163 V HA -0.088 4.032 4.120 0.000 0.000 0.306 163 V C 0.559 176.658 176.094 0.008 0.000 1.059 163 V CA 0.041 62.351 62.300 0.016 0.000 1.138 163 V CB 0.668 32.484 31.823 -0.011 0.000 0.940 163 V HN 0.642 nan 8.190 nan 0.000 0.489 164 D N 3.988 124.392 120.400 0.007 0.000 2.358 164 D HA 0.146 4.786 4.640 0.000 0.000 0.258 164 D C 0.440 176.746 176.300 0.010 0.000 1.223 164 D CA 0.236 54.237 54.000 0.002 0.000 0.886 164 D CB 0.816 41.609 40.800 -0.011 0.000 1.120 164 D HN 0.456 nan 8.370 nan 0.000 0.482 165 L N 2.845 124.084 121.223 0.027 0.000 2.769 165 L HA 0.050 4.391 4.340 0.000 0.000 0.240 165 L C 1.928 178.858 176.870 0.099 0.000 1.163 165 L CA -0.083 54.794 54.840 0.062 0.000 0.962 165 L CB 0.097 42.158 42.059 0.005 0.000 1.258 165 L HN 0.339 nan 8.230 nan 0.000 0.513 166 S N -2.250 113.492 115.700 0.071 0.000 2.607 166 S HA -0.003 4.468 4.470 0.000 0.000 0.224 166 S C 1.312 175.969 174.600 0.095 0.000 0.969 166 S CA 0.437 58.683 58.200 0.076 0.000 0.927 166 S CB 0.022 63.256 63.200 0.058 0.000 0.772 166 S HN 0.259 nan 8.310 nan 0.000 0.533 167 S N 0.083 115.846 115.700 0.105 0.000 2.749 167 S HA 0.317 4.787 4.470 0.000 0.000 0.246 167 S C -0.429 174.251 174.600 0.134 0.000 1.023 167 S CA -0.711 57.554 58.200 0.109 0.000 1.012 167 S CB -0.152 63.104 63.200 0.092 0.000 0.942 167 S HN 0.645 nan 8.310 nan 0.000 0.531 168 Y N 2.674 123.012 120.300 0.064 0.000 2.442 168 Y HA 0.222 4.772 4.550 0.000 0.000 0.330 168 Y C 0.039 176.026 175.900 0.145 0.000 1.129 168 Y CA -0.803 57.353 58.100 0.093 0.000 1.365 168 Y CB 0.176 38.675 38.460 0.065 0.000 1.233 168 Y HN 0.310 nan 8.280 nan 0.000 0.529 169 Y N 6.256 126.235 120.300 -0.535 0.000 2.677 169 Y HA 0.231 4.781 4.550 0.000 0.000 0.335 169 Y C 0.915 176.749 175.900 -0.109 0.000 1.162 169 Y CA -0.471 57.454 58.100 -0.290 0.000 1.483 169 Y CB 0.591 38.847 38.460 -0.340 0.000 1.209 169 Y HN 0.787 nan 8.280 nan 0.000 0.528 170 A N 3.589 126.255 122.820 -0.257 0.000 2.067 170 A HA -0.071 4.249 4.320 0.000 0.000 0.219 170 A C 1.642 178.973 177.584 -0.422 0.000 1.158 170 A CA 1.628 53.542 52.037 -0.205 0.000 0.661 170 A CB -0.279 18.666 19.000 -0.091 0.000 0.801 170 A HN 0.633 nan 8.150 nan 0.000 0.452 171 S N -0.439 114.630 115.700 -1.052 0.000 2.664 171 S HA 0.225 4.696 4.470 0.000 0.000 0.245 171 S C 0.499 174.644 174.600 -0.757 0.000 1.019 171 S CA -0.021 57.704 58.200 -0.790 0.000 0.996 171 S CB -0.005 62.870 63.200 -0.542 0.000 0.878 171 S HN 0.509 nan 8.310 nan 0.000 0.493 172 S N 1.856 117.155 115.700 -0.668 0.000 2.559 172 S HA 0.056 4.526 4.470 0.000 0.000 0.282 172 S C 1.424 175.997 174.600 -0.045 0.000 1.336 172 S CA -0.102 58.062 58.200 -0.060 0.000 1.037 172 S CB 0.414 63.686 63.200 0.120 0.000 0.853 172 S HN 0.202 nan 8.310 nan 0.000 0.523 173 K N 1.948 122.316 120.400 -0.055 0.000 2.280 173 K HA -0.035 4.285 4.320 0.000 0.000 0.202 173 K C -0.321 175.955 176.600 -0.539 0.000 1.047 173 K CA 1.203 57.286 56.287 -0.340 0.000 0.942 173 K CB -0.294 31.900 32.500 -0.510 0.000 0.739 173 K HN 0.649 nan 8.250 nan 0.000 0.457 174 Y N 1.159 121.579 120.300 0.200 0.000 2.376 174 Y HA 0.192 4.742 4.550 0.000 0.000 0.340 174 Y C 0.250 176.312 175.900 0.271 0.000 0.965 174 Y CA -1.569 56.687 58.100 0.259 0.000 1.078 174 Y CB 1.293 39.964 38.460 0.352 0.000 1.193 174 Y HN -0.010 nan 8.280 nan 0.000 0.452 175 E N 2.724 123.103 120.200 0.298 0.000 2.242 175 E HA 0.500 4.851 4.350 0.000 0.000 0.275 175 E C -1.035 175.614 176.600 0.080 0.000 1.002 175 E CA -0.781 55.711 56.400 0.152 0.000 0.841 175 E CB 1.292 31.042 29.700 0.084 0.000 1.109 175 E HN 0.370 nan 8.360 nan 0.000 0.394 176 I N 4.175 124.646 120.570 -0.165 0.000 2.371 176 I HA 0.040 4.210 4.170 0.000 0.000 0.290 176 I C 1.002 177.079 176.117 -0.066 0.000 1.028 176 I CA -0.324 60.880 61.300 -0.160 0.000 1.345 176 I CB 0.746 38.494 38.000 -0.421 0.000 1.407 176 I HN 0.825 nan 8.210 nan 0.000 0.501 177 L N 4.327 125.553 121.223 0.005 0.000 2.202 177 L HA 0.058 4.398 4.340 0.000 0.000 0.205 177 L C 0.642 177.507 176.870 -0.009 0.000 1.083 177 L CA 0.631 55.472 54.840 0.001 0.000 0.790 177 L CB -0.074 41.993 42.059 0.015 0.000 0.942 177 L HN 0.812 nan 8.230 nan 0.000 0.452 178 S N -1.319 114.379 115.700 -0.003 0.000 2.567 178 S HA 0.761 5.231 4.470 0.000 0.000 0.270 178 S C -1.069 173.524 174.600 -0.013 0.000 1.152 178 S CA -0.492 57.701 58.200 -0.012 0.000 0.835 178 S CB 2.295 65.494 63.200 -0.002 0.000 1.115 178 S HN 0.074 nan 8.310 nan 0.000 0.459 179 A N 1.475 124.280 122.820 -0.026 0.000 2.442 179 A HA 0.832 5.152 4.320 0.000 0.000 0.284 179 A C -0.261 177.305 177.584 -0.030 0.000 1.058 179 A CA -0.307 51.708 52.037 -0.036 0.000 0.738 179 A CB 1.036 20.001 19.000 -0.059 0.000 1.242 179 A HN 1.721 nan 8.150 nan 0.000 0.421 180 T N -0.033 114.502 114.554 -0.031 0.000 2.908 180 T HA 0.757 5.107 4.350 0.000 0.000 0.290 180 T C -0.714 173.968 174.700 -0.030 0.000 1.034 180 T CA -0.685 61.404 62.100 -0.019 0.000 1.010 180 T CB 1.622 70.485 68.868 -0.009 0.000 1.068 180 T HN 0.900 nan 8.240 nan 0.000 0.481 181 Q N 0.777 120.577 119.800 -0.001 0.000 2.290 181 Q HA 0.604 4.945 4.340 0.000 0.000 0.269 181 Q C -1.520 174.502 176.000 0.038 0.000 1.016 181 Q CA -0.883 54.932 55.803 0.021 0.000 0.754 181 Q CB 1.730 30.526 28.738 0.096 0.000 1.247 181 Q HN 0.621 nan 8.270 nan 0.000 0.451 182 T N 2.118 116.691 114.554 0.032 0.000 2.881 182 T HA 0.349 4.699 4.350 0.000 0.000 0.291 182 T C -0.617 174.102 174.700 0.031 0.000 0.990 182 T CA -0.708 61.407 62.100 0.026 0.000 0.976 182 T CB 1.548 70.423 68.868 0.011 0.000 0.970 182 T HN 0.577 nan 8.240 nan 0.000 0.438 183 R N 2.703 123.222 120.500 0.031 0.000 2.570 183 R HA 0.200 4.541 4.340 0.000 0.000 0.277 183 R C -0.425 175.875 176.300 0.001 0.000 1.039 183 R CA 0.392 56.506 56.100 0.024 0.000 1.065 183 R CB 0.414 30.727 30.300 0.022 0.000 0.964 183 R HN 0.638 nan 8.270 nan 0.000 0.428 184 Q N 2.123 121.914 119.800 -0.016 0.000 2.451 184 Q HA 0.430 4.771 4.340 0.000 0.000 0.281 184 Q C -1.418 174.534 176.000 -0.080 0.000 1.099 184 Q CA -1.141 54.635 55.803 -0.044 0.000 0.806 184 Q CB 2.939 31.644 28.738 -0.055 0.000 1.419 184 Q HN 0.346 nan 8.270 nan 0.000 0.427 185 V N 2.129 121.981 119.914 -0.103 0.000 2.384 185 V HA 0.316 4.437 4.120 0.000 0.000 0.287 185 V C -0.547 175.393 176.094 -0.258 0.000 1.020 185 V CA -0.748 61.442 62.300 -0.182 0.000 0.850 185 V CB 1.465 33.205 31.823 -0.139 0.000 0.987 185 V HN 0.613 nan 8.190 nan 0.000 0.436 186 Q N 3.319 122.870 119.800 -0.416 0.000 2.309 186 Q HA 0.525 4.866 4.340 0.000 0.000 0.264 186 Q C -0.897 174.659 176.000 -0.739 0.000 1.008 186 Q CA -0.494 54.954 55.803 -0.592 0.000 0.853 186 Q CB 2.335 30.515 28.738 -0.930 0.000 1.314 186 Q HN 0.713 nan 8.270 nan 0.000 0.448 187 H N 2.345 121.151 119.070 -0.440 0.000 2.786 187 H HA 0.272 4.828 4.556 0.000 0.000 0.284 187 H C -0.835 174.346 175.328 -0.246 0.000 1.104 187 H CA -0.198 55.696 56.048 -0.255 0.000 1.339 187 H CB 0.444 30.128 29.762 -0.129 0.000 1.427 187 H HN 0.528 nan 8.280 nan 0.000 0.497 188 Y N 1.351 121.662 120.300 0.018 0.000 2.336 188 Y HA -0.054 4.496 4.550 0.000 0.000 0.335 188 Y C 1.923 177.818 175.900 -0.009 0.000 1.046 188 Y CA -0.506 57.573 58.100 -0.035 0.000 1.198 188 Y CB 1.244 39.617 38.460 -0.144 0.000 1.182 188 Y HN 0.591 nan 8.280 nan 0.000 0.502 189 S N 0.301 116.095 115.700 0.155 0.000 2.440 189 S HA -0.265 4.205 4.470 0.000 0.000 0.240 189 S C 1.917 176.556 174.600 0.065 0.000 1.014 189 S CA 1.216 59.469 58.200 0.089 0.000 0.980 189 S CB -1.154 62.083 63.200 0.062 0.000 0.775 189 S HN 0.952 nan 8.310 nan 0.000 0.499 190 C N 0.456 119.789 119.300 0.055 0.000 2.410 190 C HA 0.264 4.724 4.460 0.000 0.000 0.281 190 C C 1.080 176.078 174.990 0.013 0.000 1.318 190 C CA -0.891 58.126 59.018 -0.001 0.000 1.776 190 C CB -2.153 25.537 27.740 -0.084 0.000 1.942 190 C HN 0.667 nan 8.230 nan 0.000 0.508 191 C N 0.534 119.869 119.300 0.058 0.000 2.686 191 C HA 0.478 4.938 4.460 0.000 0.000 0.318 191 C C -0.972 174.099 174.990 0.135 0.000 1.160 191 C CA -0.616 58.455 59.018 0.088 0.000 1.396 191 C CB 1.592 29.376 27.740 0.074 0.000 1.924 191 C HN 0.301 nan 8.230 nan 0.000 0.471 192 P HA -0.074 nan 4.420 nan 0.000 0.217 192 P C 0.130 177.536 177.300 0.175 0.000 1.151 192 P CA 1.394 64.581 63.100 0.145 0.000 0.828 192 P CB 0.284 32.065 31.700 0.134 0.000 0.788 193 E N 1.651 121.956 120.200 0.176 0.000 2.248 193 E HA 0.381 4.732 4.350 0.000 0.000 0.272 193 E C -2.462 174.098 176.600 -0.067 0.000 1.008 193 E CA -3.007 53.418 56.400 0.041 0.000 0.856 193 E CB 0.100 29.808 29.700 0.015 0.000 1.120 193 E HN 0.114 nan 8.360 nan 0.000 0.397 194 P HA 0.076 nan 4.420 nan 0.000 0.275 194 P C -1.266 175.822 177.300 -0.355 0.000 1.228 194 P CA 0.073 62.889 63.100 -0.473 0.000 0.786 194 P CB 0.271 31.570 31.700 -0.669 0.000 0.927 195 Y N 0.932 120.998 120.300 -0.390 0.000 2.409 195 Y HA 0.383 4.933 4.550 0.000 0.000 0.339 195 Y C 0.638 176.396 175.900 -0.236 0.000 1.033 195 Y CA -1.093 56.880 58.100 -0.212 0.000 1.094 195 Y CB 1.505 39.944 38.460 -0.034 0.000 1.210 195 Y HN 0.106 nan 8.280 nan 0.000 0.456 196 I N 2.783 123.311 120.570 -0.069 0.000 2.437 196 I HA 0.298 4.468 4.170 0.000 0.000 0.298 196 I C -0.595 175.527 176.117 0.007 0.000 0.984 196 I CA -0.804 60.461 61.300 -0.059 0.000 1.214 196 I CB 1.153 39.121 38.000 -0.053 0.000 1.365 196 I HN 0.714 nan 8.210 nan 0.000 0.469 197 D N 3.718 124.108 120.400 -0.017 0.000 2.552 197 D HA 0.589 5.229 4.640 0.000 0.000 0.239 197 D C -1.335 175.003 176.300 0.064 0.000 1.139 197 D CA -0.637 53.378 54.000 0.025 0.000 0.914 197 D CB 2.082 42.828 40.800 -0.091 0.000 1.461 197 D HN 0.121 nan 8.370 nan 0.000 0.462 198 V N 1.304 121.307 119.914 0.149 0.000 2.357 198 V HA 0.405 4.525 4.120 0.000 0.000 0.284 198 V C -0.487 175.698 176.094 0.152 0.000 1.018 198 V CA -0.834 61.560 62.300 0.157 0.000 0.841 198 V CB 0.960 32.920 31.823 0.229 0.000 0.991 198 V HN 0.623 nan 8.190 nan 0.000 0.437 199 N N 4.101 122.838 118.700 0.061 0.000 2.419 199 N HA 0.353 5.093 4.740 0.000 0.000 0.264 199 N C -0.895 174.598 175.510 -0.028 0.000 1.031 199 N CA -0.357 52.701 53.050 0.013 0.000 0.951 199 N CB 1.264 39.747 38.487 -0.008 0.000 1.101 199 N HN 0.586 nan 8.380 nan 0.000 0.488 200 L N 5.157 126.326 121.223 -0.090 0.000 2.257 200 L HA 0.512 4.852 4.340 0.000 0.000 0.290 200 L C -1.255 175.533 176.870 -0.137 0.000 1.044 200 L CA -0.471 54.245 54.840 -0.206 0.000 0.810 200 L CB 0.908 42.711 42.059 -0.428 0.000 1.193 200 L HN 0.285 nan 8.230 nan 0.000 0.425 201 V N 6.076 125.940 119.914 -0.083 0.000 2.409 201 V HA 0.554 4.674 4.120 0.000 0.000 0.291 201 V C -0.479 175.611 176.094 -0.007 0.000 1.020 201 V CA -0.639 61.648 62.300 -0.022 0.000 0.848 201 V CB 1.819 33.642 31.823 0.001 0.000 0.990 201 V HN 0.499 nan 8.190 nan 0.000 0.430 202 V N 4.792 124.736 119.914 0.050 0.000 2.444 202 V HA 0.483 4.604 4.120 0.000 0.000 0.294 202 V C -0.194 176.041 176.094 0.235 0.000 1.022 202 V CA -0.915 61.438 62.300 0.089 0.000 0.850 202 V CB 1.859 33.698 31.823 0.026 0.000 0.992 202 V HN 0.841 nan 8.190 nan 0.000 0.426 203 K N 5.401 125.913 120.400 0.188 0.000 2.265 203 K HA 0.744 5.064 4.320 0.000 0.000 0.267 203 K C -1.172 175.577 176.600 0.250 0.000 0.994 203 K CA -0.424 55.972 56.287 0.182 0.000 0.860 203 K CB 1.050 33.587 32.500 0.061 0.000 1.099 203 K HN 0.639 nan 8.250 nan 0.000 0.448 204 F N 1.324 121.273 119.950 -0.002 0.000 2.662 204 F HA 0.647 5.174 4.527 0.000 0.000 0.312 204 F C -1.181 174.656 175.800 0.060 0.000 1.113 204 F CA -1.245 56.768 58.000 0.021 0.000 0.951 204 F CB 1.243 40.259 39.000 0.027 0.000 1.344 204 F HN 0.485 nan 8.300 nan 0.000 0.462 205 R N 0.306 120.902 120.500 0.159 0.000 2.734 205 R HA 0.454 4.794 4.340 0.000 0.000 0.271 205 R C -1.712 174.758 176.300 0.283 0.000 1.021 205 R CA -0.986 55.172 56.100 0.097 0.000 0.893 205 R CB 1.757 32.066 30.300 0.015 0.000 1.244 205 R HN 0.801 nan 8.270 nan 0.000 0.464 206 E N 1.790 122.122 120.200 0.221 0.000 2.452 206 E HA -0.000 4.350 4.350 0.000 0.000 0.261 206 E C -0.349 176.273 176.600 0.036 0.000 0.987 206 E CA 0.076 56.537 56.400 0.102 0.000 0.926 206 E CB 0.749 30.474 29.700 0.042 0.000 0.934 206 E HN 0.231 nan 8.360 nan 0.000 0.452 207 R N 2.375 122.860 120.500 -0.026 0.000 2.623 207 R HA 0.022 4.362 4.340 0.000 0.000 0.271 207 R C 0.227 176.514 176.300 -0.022 0.000 1.043 207 R CA 0.634 56.726 56.100 -0.014 0.000 1.083 207 R CB 0.411 30.687 30.300 -0.040 0.000 0.974 207 R HN 0.584 nan 8.270 nan 0.000 0.436 208 R N 0.000 120.494 120.500 -0.010 0.000 2.786 208 R HA 0.000 4.340 4.340 0.000 0.000 0.208 208 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 208 R CB 0.000 30.298 30.300 -0.004 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535