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 2jb6_1_B DATA FIRST_RESID 3 DATA SEQUENCE QLVQSGAEVK KPGSSVKVSc KAXXXXXSNY AINWVRQAPG QGLEWMGNIE DATA SEQUENCE PYFGTANYAQ KFQGRVTITA DESTSTAYME LSSLRSEDTA VYYcARYFMS DATA SEQUENCE YKHLSDYWGQ GTLVTVSSAS TKGPSVFPLA PSSKSTSGGT AALGcLVKDY DATA SEQUENCE FPEPVTVSWN SGALTSGVHT FPAVLQSSGL YSLSSVVTVP SSSLGTQTYI DATA SEQUENCE cNVNHKPSNT KVDKKVEPK 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.686 176.000 -0.524 0.000 1.003 3 Q CA 0.000 55.370 55.803 -0.722 0.000 1.022 3 Q CB 0.000 28.009 28.738 -1.215 0.000 1.108 4 L N 2.859 123.826 121.223 -0.427 0.000 2.305 4 L HA 0.586 4.926 4.340 -0.000 0.000 0.284 4 L C -0.839 176.012 176.870 -0.032 0.000 1.013 4 L CA -0.762 53.983 54.840 -0.159 0.000 0.819 4 L CB 1.925 43.960 42.059 -0.040 0.000 1.227 4 L HN -0.064 nan 8.230 nan 0.000 0.417 5 V N 4.019 123.896 119.914 -0.061 0.000 2.378 5 V HA 0.307 4.427 4.120 -0.000 0.000 0.288 5 V C -0.015 176.059 176.094 -0.033 0.000 1.016 5 V CA -0.706 61.577 62.300 -0.028 0.000 0.840 5 V CB 1.571 33.374 31.823 -0.033 0.000 0.994 5 V HN 0.782 nan 8.190 nan 0.000 0.431 6 Q N 2.942 122.737 119.800 -0.008 0.000 2.195 6 Q HA 0.684 5.024 4.340 -0.000 0.000 0.250 6 Q C 0.208 176.215 176.000 0.012 0.000 0.988 6 Q CA -0.753 55.054 55.803 0.006 0.000 0.911 6 Q CB 1.343 30.102 28.738 0.034 0.000 1.258 6 Q HN 0.658 nan 8.270 nan 0.000 0.475 7 S N -0.209 115.505 115.700 0.023 0.000 2.617 7 S HA 0.417 4.887 4.470 -0.000 0.000 0.259 7 S C 0.653 175.252 174.600 -0.002 0.000 1.301 7 S CA -0.451 57.755 58.200 0.010 0.000 0.984 7 S CB 0.287 63.497 63.200 0.017 0.000 0.954 7 S HN 0.767 nan 8.310 nan 0.000 0.572 8 G N -0.424 108.366 108.800 -0.017 0.000 2.667 8 G HA2 0.497 4.457 3.960 -0.000 0.000 0.250 8 G HA3 0.497 4.457 3.960 -0.000 0.000 0.250 8 G C 0.204 175.076 174.900 -0.047 0.000 1.212 8 G CA -0.423 44.655 45.100 -0.036 0.000 0.874 8 G HN 1.153 nan 8.290 nan 0.000 0.561 9 A N -0.064 122.714 122.820 -0.069 0.000 2.406 9 A HA 0.586 4.906 4.320 -0.000 0.000 0.243 9 A C 0.315 177.844 177.584 -0.093 0.000 1.082 9 A CA 0.122 52.112 52.037 -0.078 0.000 0.786 9 A CB 0.419 19.358 19.000 -0.102 0.000 1.029 9 A HN 0.687 nan 8.150 nan 0.000 0.495 10 E N -1.070 119.083 120.200 -0.079 0.000 2.408 10 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 10 E C -1.777 174.791 176.600 -0.054 0.000 0.935 10 E CA -0.705 55.651 56.400 -0.072 0.000 0.775 10 E CB 2.504 32.166 29.700 -0.064 0.000 1.277 10 E HN 0.492 nan 8.360 nan 0.000 0.455 11 V N 2.073 121.968 119.914 -0.032 0.000 2.604 11 V HA 0.573 4.693 4.120 -0.000 0.000 0.305 11 V C -1.530 174.577 176.094 0.022 0.000 1.043 11 V CA -0.385 61.921 62.300 0.010 0.000 0.888 11 V CB 1.442 33.294 31.823 0.049 0.000 0.995 11 V HN 0.466 nan 8.190 nan 0.000 0.429 12 K N 5.114 125.535 120.400 0.034 0.000 2.427 12 K HA 0.492 4.811 4.320 -0.000 0.000 0.252 12 K C -0.858 175.770 176.600 0.047 0.000 0.931 12 K CA -0.736 55.566 56.287 0.025 0.000 0.793 12 K CB 2.306 34.803 32.500 -0.005 0.000 1.211 12 K HN 0.664 nan 8.250 nan 0.000 0.426 13 K N 2.440 122.864 120.400 0.040 0.000 2.382 13 K HA 0.155 4.475 4.320 -0.000 0.000 0.275 13 K C -2.310 174.309 176.600 0.031 0.000 1.009 13 K CA -1.528 54.784 56.287 0.042 0.000 0.970 13 K CB 0.203 32.722 32.500 0.031 0.000 0.934 13 K HN 0.157 nan 8.250 nan 0.000 0.479 14 P HA -0.048 nan 4.420 nan 0.000 0.262 14 P C 0.346 177.655 177.300 0.016 0.000 1.199 14 P CA 0.762 63.880 63.100 0.030 0.000 0.763 14 P CB 0.504 32.225 31.700 0.034 0.000 0.790 15 G N 1.562 110.367 108.800 0.009 0.000 2.176 15 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.232 15 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.232 15 G C 0.521 175.415 174.900 -0.010 0.000 0.986 15 G CA -0.116 44.984 45.100 -0.001 0.000 0.643 15 G HN 0.541 nan 8.290 nan 0.000 0.522 16 S N -0.425 115.268 115.700 -0.011 0.000 2.671 16 S HA 0.773 5.243 4.470 -0.000 0.000 0.272 16 S C 0.553 175.129 174.600 -0.040 0.000 1.174 16 S CA 0.178 58.364 58.200 -0.022 0.000 1.004 16 S CB 1.351 64.541 63.200 -0.016 0.000 1.077 16 S HN 0.509 nan 8.310 nan 0.000 0.553 17 S N 0.338 116.007 115.700 -0.052 0.000 2.537 17 S HA 0.644 5.114 4.470 -0.000 0.000 0.301 17 S C -1.166 173.378 174.600 -0.093 0.000 1.092 17 S CA -0.607 57.547 58.200 -0.077 0.000 1.048 17 S CB 1.729 64.883 63.200 -0.078 0.000 1.053 17 S HN 0.482 nan 8.310 nan 0.000 0.501 18 V N 3.191 123.025 119.914 -0.132 0.000 2.525 18 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 18 V C -1.084 174.895 176.094 -0.191 0.000 1.034 18 V CA -0.629 61.575 62.300 -0.159 0.000 0.863 18 V CB 1.537 33.239 31.823 -0.202 0.000 0.999 18 V HN 0.837 nan 8.190 nan 0.000 0.423 19 K N 5.277 125.591 120.400 -0.143 0.000 2.293 19 K HA 0.751 5.071 4.320 -0.000 0.000 0.267 19 K C -1.480 175.068 176.600 -0.087 0.000 1.010 19 K CA -0.491 55.724 56.287 -0.120 0.000 0.875 19 K CB 1.756 34.217 32.500 -0.065 0.000 1.106 19 K HN 0.582 nan 8.250 nan 0.000 0.450 20 V N 3.492 123.316 119.914 -0.149 0.000 2.495 20 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 20 V C -0.256 175.850 176.094 0.020 0.000 1.031 20 V CA -0.761 61.493 62.300 -0.076 0.000 0.871 20 V CB 1.601 33.350 31.823 -0.124 0.000 0.988 20 V HN 0.944 nan 8.190 nan 0.000 0.432 21 S N 3.116 118.871 115.700 0.092 0.000 2.638 21 S HA 0.707 5.177 4.470 -0.000 0.000 0.298 21 S C -0.592 174.065 174.600 0.094 0.000 1.111 21 S CA -0.708 57.472 58.200 -0.033 0.000 1.027 21 S CB 1.810 64.885 63.200 -0.208 0.000 1.064 21 S HN 0.878 nan 8.310 nan 0.000 0.525 22 c N 2.020 120.608 118.600 -0.021 0.000 2.446 22 c HA 0.713 5.283 4.570 -0.000 0.000 0.329 22 c C -0.663 173.340 174.090 -0.146 0.000 1.166 22 c CA -0.585 55.686 56.329 -0.097 0.000 1.341 22 c CB 0.409 42.766 42.510 -0.255 0.000 1.970 22 c HN 1.117 nan 8.230 nan 0.000 0.452 23 K N 4.581 124.907 120.400 -0.125 0.000 2.263 23 K HA 0.767 5.087 4.320 -0.000 0.000 0.272 23 K C -0.111 176.412 176.600 -0.129 0.000 1.033 23 K CA -0.054 56.164 56.287 -0.115 0.000 0.884 23 K CB 1.126 33.574 32.500 -0.088 0.000 1.107 23 K HN 0.871 nan 8.250 nan 0.000 0.460 31 N N 1.793 120.401 118.700 -0.154 0.000 2.844 31 N HA 0.476 5.216 4.740 -0.000 0.000 0.268 31 N C -1.518 173.879 175.510 -0.187 0.000 1.574 31 N CA -0.064 52.922 53.050 -0.108 0.000 0.838 31 N CB 0.392 38.834 38.487 -0.075 0.000 1.177 31 N HN 0.490 nan 8.380 nan 0.000 0.495 32 Y N 0.167 120.566 120.300 0.166 0.000 2.596 32 Y HA 0.683 5.233 4.550 -0.000 0.000 0.326 32 Y C 0.865 176.859 175.900 0.157 0.000 1.167 32 Y CA -1.305 56.902 58.100 0.178 0.000 1.246 32 Y CB 0.897 39.494 38.460 0.227 0.000 1.347 32 Y HN 0.144 nan 8.280 nan 0.000 0.515 33 A N 0.879 123.909 122.820 0.351 0.000 2.448 33 A HA 0.340 4.660 4.320 -0.000 0.000 0.239 33 A C -0.500 177.173 177.584 0.148 0.000 1.080 33 A CA -0.149 52.021 52.037 0.221 0.000 0.779 33 A CB -0.336 18.795 19.000 0.218 0.000 1.026 33 A HN 0.629 nan 8.150 nan 0.000 0.499 34 I N 2.671 123.291 120.570 0.083 0.000 2.297 34 I HA 0.134 4.304 4.170 -0.000 0.000 0.291 34 I C 0.068 176.133 176.117 -0.086 0.000 1.033 34 I CA -0.146 61.125 61.300 -0.049 0.000 1.253 34 I CB 0.396 38.367 38.000 -0.048 0.000 1.396 34 I HN 0.607 nan 8.210 nan 0.000 0.476 35 N N 5.214 123.787 118.700 -0.211 0.000 2.508 35 N HA 0.360 5.100 4.740 -0.000 0.000 0.285 35 N C -1.427 173.809 175.510 -0.457 0.000 1.144 35 N CA -0.359 52.602 53.050 -0.148 0.000 0.978 35 N CB 1.651 40.142 38.487 0.006 0.000 1.180 35 N HN 0.362 nan 8.380 nan 0.000 0.484 36 W N 0.714 121.853 121.300 -0.268 0.000 2.600 36 W HA 0.470 5.130 4.660 -0.000 0.000 0.325 36 W C -0.772 175.577 176.519 -0.284 0.000 1.034 36 W CA -0.586 56.607 57.345 -0.254 0.000 1.226 36 W CB 1.216 30.543 29.460 -0.222 0.000 1.379 36 W HN -0.022 nan 8.180 nan 0.000 0.466 37 V N 4.387 124.335 119.914 0.056 0.000 2.588 37 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 37 V C -0.077 176.158 176.094 0.234 0.000 1.042 37 V CA -1.297 61.083 62.300 0.134 0.000 0.877 37 V CB 1.568 33.485 31.823 0.156 0.000 0.996 37 V HN 0.574 nan 8.190 nan 0.000 0.425 38 R N 3.353 123.922 120.500 0.114 0.000 2.787 38 R HA 0.819 5.159 4.340 -0.000 0.000 0.271 38 R C -0.858 175.484 176.300 0.070 0.000 0.993 38 R CA -0.855 55.212 56.100 -0.054 0.000 0.993 38 R CB 2.114 32.132 30.300 -0.470 0.000 1.155 38 R HN 0.665 nan 8.270 nan 0.000 0.486 39 Q N 1.883 121.691 119.800 0.014 0.000 2.350 39 Q HA 0.420 4.760 4.340 -0.000 0.000 0.255 39 Q C -1.420 174.576 176.000 -0.006 0.000 0.951 39 Q CA -0.550 55.298 55.803 0.075 0.000 0.751 39 Q CB 2.093 30.952 28.738 0.201 0.000 1.296 39 Q HN 0.868 nan 8.270 nan 0.000 0.453 40 A N 4.785 127.606 122.820 0.003 0.000 2.445 40 A HA 0.501 4.821 4.320 -0.000 0.000 0.242 40 A C -2.350 175.253 177.584 0.031 0.000 1.075 40 A CA -1.033 51.010 52.037 0.010 0.000 0.777 40 A CB -0.098 18.923 19.000 0.035 0.000 1.013 40 A HN 0.553 nan 8.150 nan 0.000 0.493 41 P HA 0.296 nan 4.420 nan 0.000 0.267 41 P C 0.990 178.317 177.300 0.045 0.000 1.205 41 P CA 1.572 64.695 63.100 0.040 0.000 0.765 41 P CB 0.793 32.517 31.700 0.041 0.000 0.828 42 G N 1.201 110.027 108.800 0.043 0.000 2.205 42 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 42 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 42 G C 0.278 175.201 174.900 0.039 0.000 0.980 42 G CA 0.057 45.181 45.100 0.040 0.000 0.632 42 G HN 0.522 nan 8.290 nan 0.000 0.533 43 Q N 0.165 119.992 119.800 0.044 0.000 2.169 43 Q HA 0.668 5.008 4.340 -0.000 0.000 0.234 43 Q C 0.971 177.002 176.000 0.051 0.000 0.980 43 Q CA 0.371 56.203 55.803 0.047 0.000 0.941 43 Q CB 0.831 29.602 28.738 0.054 0.000 1.199 43 Q HN 0.550 nan 8.270 nan 0.000 0.496 44 G N -0.270 108.564 108.800 0.055 0.000 2.562 44 G HA2 0.473 4.433 3.960 -0.000 0.000 0.275 44 G HA3 0.473 4.433 3.960 -0.000 0.000 0.275 44 G C -0.589 174.364 174.900 0.088 0.000 1.196 44 G CA -0.660 44.475 45.100 0.059 0.000 0.908 44 G HN 0.456 nan 8.290 nan 0.000 0.524 45 L N -0.482 120.798 121.223 0.096 0.000 2.473 45 L HA 0.371 4.711 4.340 -0.000 0.000 0.268 45 L C 0.514 177.495 176.870 0.186 0.000 1.215 45 L CA 0.306 55.236 54.840 0.151 0.000 0.823 45 L CB 0.550 42.700 42.059 0.153 0.000 1.099 45 L HN 0.550 nan 8.230 nan 0.000 0.483 46 E N 0.402 120.746 120.200 0.241 0.000 2.343 46 E HA 0.146 4.496 4.350 -0.000 0.000 0.288 46 E C -1.876 174.935 176.600 0.352 0.000 0.907 46 E CA -0.662 55.913 56.400 0.292 0.000 0.792 46 E CB 1.221 31.090 29.700 0.282 0.000 1.275 46 E HN 0.432 nan 8.360 nan 0.000 0.402 47 W N 6.192 127.620 121.300 0.213 0.000 2.272 47 W HA 0.271 4.931 4.660 -0.000 0.000 0.318 47 W C 0.263 176.927 176.519 0.240 0.000 1.255 47 W CA -0.008 57.449 57.345 0.188 0.000 1.200 47 W CB 0.877 30.435 29.460 0.162 0.000 1.170 47 W HN 0.717 nan 8.180 nan 0.000 0.549 48 M N 3.566 122.874 119.600 -0.486 0.000 2.906 48 M HA 0.395 4.875 4.480 -0.000 0.000 0.252 48 M C 0.957 176.780 176.300 -0.795 0.000 1.359 48 M CA 1.068 56.038 55.300 -0.550 0.000 1.239 48 M CB 0.240 32.424 32.600 -0.692 0.000 1.229 48 M HN 0.537 nan 8.290 nan 0.000 0.547 49 G N 0.470 108.468 108.800 -1.338 0.000 2.321 49 G HA2 0.367 4.327 3.960 -0.000 0.000 0.296 49 G HA3 0.367 4.327 3.960 -0.000 0.000 0.296 49 G C -2.225 172.367 174.900 -0.512 0.000 1.287 49 G CA -0.612 43.828 45.100 -1.100 0.000 0.846 49 G HN 0.392 nan 8.290 nan 0.000 0.508 50 N N -1.449 117.198 118.700 -0.088 0.000 3.020 50 N HA 0.770 5.510 4.740 -0.000 0.000 0.248 50 N C -1.578 173.983 175.510 0.085 0.000 1.480 50 N CA -0.702 52.426 53.050 0.129 0.000 0.874 50 N CB 1.898 40.550 38.487 0.275 0.000 1.433 50 N HN 1.138 nan 8.380 nan 0.000 0.530 51 I N -1.084 119.561 120.570 0.125 0.000 2.752 51 I HA 0.375 4.545 4.170 -0.000 0.000 0.295 51 I C -1.297 174.878 176.117 0.098 0.000 1.219 51 I CA -0.491 60.861 61.300 0.086 0.000 1.030 51 I CB 1.965 40.031 38.000 0.111 0.000 1.259 51 I HN 0.383 nan 8.210 nan 0.000 0.423 52 E N 7.738 127.976 120.200 0.063 0.000 2.109 52 E HA 0.280 4.630 4.350 -0.000 0.000 0.278 52 E C -2.050 174.609 176.600 0.098 0.000 0.954 52 E CA -1.688 54.755 56.400 0.070 0.000 0.779 52 E CB 1.796 31.483 29.700 -0.021 0.000 1.093 52 E HN 0.411 nan 8.360 nan 0.000 0.401 53 P HA -0.192 nan 4.420 nan 0.000 0.218 53 P C 0.078 177.538 177.300 0.265 0.000 1.152 53 P CA 1.592 64.810 63.100 0.197 0.000 0.857 53 P CB -0.128 31.688 31.700 0.193 0.000 0.787 54 Y N -6.324 114.030 120.300 0.090 0.000 2.419 54 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 54 Y C 0.961 176.995 175.900 0.224 0.000 1.162 54 Y CA -1.603 56.570 58.100 0.121 0.000 1.174 54 Y CB 0.472 38.981 38.460 0.082 0.000 1.228 54 Y HN -0.186 nan 8.280 nan 0.000 0.473 55 F N 1.749 121.706 119.950 0.012 0.000 2.658 55 F HA -0.336 4.191 4.527 -0.000 0.000 0.528 55 F C 1.632 177.409 175.800 -0.038 0.000 0.527 55 F CA 2.201 60.167 58.000 -0.056 0.000 0.927 55 F CB -1.312 37.591 39.000 -0.162 0.000 1.675 55 F HN 1.342 nan 8.300 nan 0.000 0.263 56 G N 0.591 109.400 108.800 0.015 0.000 2.168 56 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.257 56 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.257 56 G C 0.391 175.209 174.900 -0.137 0.000 0.997 56 G CA 1.427 46.498 45.100 -0.048 0.000 0.708 56 G HN 1.415 nan 8.290 nan 0.000 0.520 57 T N -0.111 114.338 114.554 -0.176 0.000 2.867 57 T HA 0.573 4.923 4.350 -0.000 0.000 0.297 57 T C 0.531 175.159 174.700 -0.119 0.000 0.989 57 T CA 1.077 63.068 62.100 -0.182 0.000 1.159 57 T CB 0.625 69.426 68.868 -0.113 0.000 0.928 57 T HN 1.720 nan 8.240 nan 0.000 0.538 58 A N 5.323 128.038 122.820 -0.175 0.000 2.365 58 A HA 0.744 5.064 4.320 -0.000 0.000 0.318 58 A C -0.389 176.942 177.584 -0.422 0.000 1.091 58 A CA -0.969 50.905 52.037 -0.272 0.000 0.763 58 A CB 1.262 20.074 19.000 -0.313 0.000 1.248 58 A HN 0.831 nan 8.150 nan 0.000 0.442 59 N N 0.289 118.742 118.700 -0.411 0.000 2.269 59 N HA 0.602 5.342 4.740 -0.000 0.000 0.304 59 N C -1.801 173.467 175.510 -0.404 0.000 1.072 59 N CA 0.039 52.920 53.050 -0.281 0.000 0.802 59 N CB 1.577 40.142 38.487 0.131 0.000 1.348 59 N HN 0.625 nan 8.380 nan 0.000 0.484 60 Y N -0.182 120.200 120.300 0.136 0.000 2.462 60 Y HA 0.579 5.129 4.550 -0.000 0.000 0.346 60 Y C 0.408 176.457 175.900 0.247 0.000 0.976 60 Y CA -1.377 56.764 58.100 0.067 0.000 1.044 60 Y CB 1.525 40.019 38.460 0.056 0.000 1.230 60 Y HN 0.472 nan 8.280 nan 0.000 0.455 61 A N 2.196 125.285 122.820 0.449 0.000 2.462 61 A HA 0.026 4.346 4.320 -0.000 0.000 0.243 61 A C 1.275 179.063 177.584 0.340 0.000 1.076 61 A CA -0.254 52.087 52.037 0.508 0.000 0.773 61 A CB 0.622 19.978 19.000 0.592 0.000 1.010 61 A HN 1.027 nan 8.150 nan 0.000 0.493 62 Q N 1.248 121.192 119.800 0.239 0.000 2.152 62 Q HA -0.243 4.097 4.340 -0.000 0.000 0.206 62 Q C 1.947 177.983 176.000 0.061 0.000 0.985 62 Q CA 2.243 58.132 55.803 0.142 0.000 0.863 62 Q CB -0.070 28.729 28.738 0.101 0.000 0.904 62 Q HN 0.876 nan 8.270 nan 0.000 0.422 63 K N -0.289 120.107 120.400 -0.007 0.000 2.001 63 K HA -0.188 4.132 4.320 -0.000 0.000 0.214 63 K C 1.574 178.000 176.600 -0.289 0.000 1.050 63 K CA 1.868 58.017 56.287 -0.230 0.000 0.934 63 K CB -0.227 31.995 32.500 -0.463 0.000 0.718 63 K HN 0.155 nan 8.250 nan 0.000 0.443 64 F N 1.286 121.246 119.950 0.015 0.000 2.743 64 F HA 0.131 4.658 4.527 -0.000 0.000 0.297 64 F C 0.988 176.708 175.800 -0.134 0.000 1.131 64 F CA -0.062 57.907 58.000 -0.052 0.000 1.426 64 F CB -0.253 38.708 39.000 -0.064 0.000 1.116 64 F HN 0.164 nan 8.300 nan 0.000 0.583 65 Q N 0.468 120.305 119.800 0.062 0.000 2.304 65 Q HA 0.224 4.564 4.340 -0.000 0.000 0.315 65 Q C 1.358 177.301 176.000 -0.093 0.000 1.075 65 Q CA 1.307 57.091 55.803 -0.031 0.000 0.988 65 Q CB 0.258 29.052 28.738 0.092 0.000 1.146 65 Q HN 0.574 nan 8.270 nan 0.000 0.383 66 G N 3.812 112.498 108.800 -0.190 0.000 3.206 66 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.217 66 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.217 66 G C 0.579 175.382 174.900 -0.162 0.000 1.350 66 G CA 0.329 45.349 45.100 -0.133 0.000 0.836 66 G HN 0.767 nan 8.290 nan 0.000 0.548 67 R N 0.544 120.966 120.500 -0.130 0.000 2.335 67 R HA 0.599 4.939 4.340 -0.000 0.000 0.223 67 R C 0.364 176.575 176.300 -0.147 0.000 0.940 67 R CA 0.626 56.663 56.100 -0.105 0.000 1.086 67 R CB 0.448 30.721 30.300 -0.045 0.000 1.073 67 R HN 0.823 nan 8.270 nan 0.000 0.504 68 V N 0.945 120.694 119.914 -0.274 0.000 2.577 68 V HA 0.380 4.500 4.120 -0.000 0.000 0.303 68 V C -1.275 174.529 176.094 -0.483 0.000 1.042 68 V CA -0.365 61.725 62.300 -0.350 0.000 0.872 68 V CB 2.308 33.935 31.823 -0.328 0.000 0.998 68 V HN 0.284 nan 8.190 nan 0.000 0.423 69 T N 8.350 122.733 114.554 -0.285 0.000 2.791 69 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 69 T C -0.391 174.255 174.700 -0.090 0.000 0.999 69 T CA -0.043 61.973 62.100 -0.141 0.000 0.952 69 T CB 0.779 69.586 68.868 -0.101 0.000 0.938 69 T HN 0.519 nan 8.240 nan 0.000 0.444 70 I N 4.035 124.651 120.570 0.077 0.000 2.336 70 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 70 I C 0.642 176.807 176.117 0.080 0.000 0.991 70 I CA -0.567 60.739 61.300 0.010 0.000 1.227 70 I CB 1.452 39.487 38.000 0.057 0.000 1.366 70 I HN 0.617 nan 8.210 nan 0.000 0.466 71 T N 2.540 117.155 114.554 0.101 0.000 2.916 71 T HA 0.887 5.237 4.350 -0.000 0.000 0.292 71 T C -0.574 174.268 174.700 0.237 0.000 1.055 71 T CA -0.946 61.238 62.100 0.141 0.000 1.009 71 T CB 2.203 71.126 68.868 0.091 0.000 1.118 71 T HN 0.633 nan 8.240 nan 0.000 0.497 72 A N 0.927 123.864 122.820 0.194 0.000 2.401 72 A HA 0.752 5.072 4.320 -0.000 0.000 0.310 72 A C -1.282 176.420 177.584 0.197 0.000 1.075 72 A CA -0.769 51.388 52.037 0.199 0.000 0.746 72 A CB 1.598 20.684 19.000 0.143 0.000 1.277 72 A HN 0.925 nan 8.150 nan 0.000 0.425 73 D N 0.990 121.521 120.400 0.217 0.000 2.469 73 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 73 D C 0.462 176.833 176.300 0.118 0.000 1.173 73 D CA -0.251 53.856 54.000 0.178 0.000 0.882 73 D CB 1.581 42.539 40.800 0.264 0.000 1.129 73 D HN 0.448 nan 8.370 nan 0.000 0.549 74 E N 1.513 121.769 120.200 0.093 0.000 2.152 74 E HA -0.093 4.257 4.350 -0.000 0.000 0.192 74 E C 1.399 178.028 176.600 0.049 0.000 0.983 74 E CA 0.981 57.423 56.400 0.069 0.000 0.818 74 E CB 0.127 29.871 29.700 0.073 0.000 0.758 74 E HN 0.428 nan 8.360 nan 0.000 0.467 75 S N -0.746 114.985 115.700 0.051 0.000 2.423 75 S HA -0.190 4.280 4.470 -0.000 0.000 0.238 75 S C 1.632 176.252 174.600 0.032 0.000 1.028 75 S CA 1.661 59.884 58.200 0.038 0.000 1.000 75 S CB -0.410 62.814 63.200 0.040 0.000 0.797 75 S HN 0.587 nan 8.310 nan 0.000 0.487 76 T N -2.306 112.273 114.554 0.041 0.000 3.209 76 T HA 0.290 4.639 4.350 -0.000 0.000 0.295 76 T C 0.504 175.208 174.700 0.006 0.000 0.977 76 T CA 0.474 62.590 62.100 0.026 0.000 0.922 76 T CB -0.174 68.720 68.868 0.044 0.000 1.152 76 T HN 0.505 nan 8.240 nan 0.000 0.527 77 S N 0.600 116.307 115.700 0.012 0.000 3.477 77 S HA -0.160 4.310 4.470 -0.000 0.000 0.371 77 S C -0.063 174.520 174.600 -0.029 0.000 0.965 77 S CA 0.890 59.088 58.200 -0.003 0.000 1.239 77 S CB -2.680 60.507 63.200 -0.022 0.000 0.918 77 S HN 0.809 nan 8.310 nan 0.000 0.498 78 T N 1.462 116.001 114.554 -0.024 0.000 2.876 78 T HA 0.814 5.164 4.350 -0.000 0.000 0.289 78 T C -0.079 174.528 174.700 -0.154 0.000 1.014 78 T CA -0.085 61.938 62.100 -0.127 0.000 0.986 78 T CB 1.858 70.618 68.868 -0.179 0.000 1.021 78 T HN 1.226 nan 8.240 nan 0.000 0.458 79 A N 2.332 125.031 122.820 -0.201 0.000 2.350 79 A HA 0.815 5.135 4.320 -0.000 0.000 0.324 79 A C -1.675 175.857 177.584 -0.086 0.000 1.118 79 A CA -0.760 51.274 52.037 -0.005 0.000 0.783 79 A CB 0.779 19.905 19.000 0.209 0.000 1.236 79 A HN 0.813 nan 8.150 nan 0.000 0.457 80 Y N 1.712 122.104 120.300 0.153 0.000 2.350 80 Y HA 0.538 5.088 4.550 -0.000 0.000 0.338 80 Y C 0.170 175.851 175.900 -0.364 0.000 0.961 80 Y CA -0.825 57.241 58.100 -0.056 0.000 1.100 80 Y CB 2.001 40.419 38.460 -0.070 0.000 1.179 80 Y HN 0.603 nan 8.280 nan 0.000 0.454 81 M N 4.223 123.370 119.600 -0.755 0.000 2.101 81 M HA 0.361 4.841 4.480 -0.000 0.000 0.340 81 M C -1.207 174.744 176.300 -0.582 0.000 1.057 81 M CA -0.314 54.380 55.300 -1.011 0.000 0.984 81 M CB 1.080 32.462 32.600 -2.029 0.000 1.560 81 M HN 0.913 nan 8.290 nan 0.000 0.435 82 E N 4.008 123.974 120.200 -0.390 0.000 2.191 82 E HA 0.594 4.944 4.350 -0.000 0.000 0.274 82 E C -1.988 174.438 176.600 -0.290 0.000 0.948 82 E CA -0.733 55.492 56.400 -0.292 0.000 0.802 82 E CB 1.778 31.358 29.700 -0.199 0.000 1.137 82 E HN 0.654 nan 8.360 nan 0.000 0.397 83 L N 3.169 124.237 121.223 -0.259 0.000 2.406 83 L HA 0.465 4.805 4.340 -0.000 0.000 0.272 83 L C -1.067 175.723 176.870 -0.133 0.000 0.980 83 L CA -0.129 54.594 54.840 -0.196 0.000 0.831 83 L CB 1.773 43.705 42.059 -0.212 0.000 1.253 83 L HN 0.564 nan 8.230 nan 0.000 0.406 84 S N 1.195 116.837 115.700 -0.096 0.000 2.718 84 S HA 0.535 5.005 4.470 -0.000 0.000 0.292 84 S C 0.413 174.990 174.600 -0.038 0.000 1.125 84 S CA -0.059 58.099 58.200 -0.069 0.000 1.013 84 S CB 1.299 64.457 63.200 -0.070 0.000 1.192 84 S HN 1.206 nan 8.310 nan 0.000 0.535 85 S N -0.660 115.022 115.700 -0.029 0.000 3.486 85 S HA -0.200 4.270 4.470 -0.000 0.000 0.371 85 S C -0.141 174.461 174.600 0.003 0.000 1.001 85 S CA 0.177 58.370 58.200 -0.012 0.000 1.164 85 S CB -2.308 60.886 63.200 -0.011 0.000 0.911 85 S HN 0.525 nan 8.310 nan 0.000 0.472 86 L N 1.061 122.284 121.223 -0.001 0.000 2.534 86 L HA 0.242 4.582 4.340 -0.000 0.000 0.271 86 L C 1.253 178.142 176.870 0.031 0.000 1.178 86 L CA 0.392 55.242 54.840 0.017 0.000 0.907 86 L CB 0.152 42.212 42.059 0.002 0.000 1.164 86 L HN 0.429 nan 8.230 nan 0.000 0.482 87 R N 1.066 121.595 120.500 0.049 0.000 2.758 87 R HA 0.272 4.612 4.340 -0.000 0.000 0.265 87 R C 1.265 177.605 176.300 0.067 0.000 1.016 87 R CA -0.135 55.994 56.100 0.050 0.000 1.040 87 R CB 1.326 31.653 30.300 0.045 0.000 1.152 87 R HN 0.691 nan 8.270 nan 0.000 0.503 88 S N 0.774 116.513 115.700 0.064 0.000 2.370 88 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 88 S C 1.403 176.055 174.600 0.087 0.000 1.033 88 S CA 1.562 59.809 58.200 0.078 0.000 1.011 88 S CB -0.302 62.942 63.200 0.072 0.000 0.852 88 S HN 0.778 nan 8.310 nan 0.000 0.457 89 E N 1.505 121.752 120.200 0.079 0.000 2.472 89 E HA -0.121 4.229 4.350 -0.000 0.000 0.200 89 E C 0.620 177.285 176.600 0.109 0.000 1.046 89 E CA 0.807 57.256 56.400 0.082 0.000 0.871 89 E CB -0.595 29.143 29.700 0.063 0.000 0.806 89 E HN 0.517 nan 8.360 nan 0.000 0.533 90 D N 1.579 122.059 120.400 0.134 0.000 2.348 90 D HA -0.038 4.601 4.640 -0.000 0.000 0.216 90 D C -0.026 176.408 176.300 0.224 0.000 0.970 90 D CA 0.584 54.708 54.000 0.206 0.000 0.889 90 D CB -0.132 40.790 40.800 0.203 0.000 0.912 90 D HN 0.088 nan 8.370 nan 0.000 0.524 91 T N 1.570 116.216 114.554 0.155 0.000 2.758 91 T HA 0.327 4.677 4.350 -0.000 0.000 0.281 91 T C 0.216 174.968 174.700 0.088 0.000 0.963 91 T CA 0.113 62.295 62.100 0.137 0.000 1.201 91 T CB 0.436 69.367 68.868 0.104 0.000 0.906 91 T HN 0.113 nan 8.240 nan 0.000 0.528 92 A N 3.482 126.346 122.820 0.075 0.000 2.564 92 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 92 A C -0.957 176.547 177.584 -0.135 0.000 1.102 92 A CA -0.761 51.205 52.037 -0.119 0.000 0.660 92 A CB 1.066 19.833 19.000 -0.388 0.000 1.283 92 A HN 0.521 nan 8.150 nan 0.000 0.430 93 V N 0.901 120.692 119.914 -0.204 0.000 2.465 93 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 93 V C -1.259 174.599 176.094 -0.394 0.000 1.045 93 V CA 0.070 62.231 62.300 -0.231 0.000 0.938 93 V CB 0.611 32.278 31.823 -0.260 0.000 0.986 93 V HN 0.641 nan 8.190 nan 0.000 0.467 94 Y N 4.745 124.926 120.300 -0.198 0.000 2.334 94 Y HA 0.562 5.112 4.550 -0.000 0.000 0.336 94 Y C -0.273 175.581 175.900 -0.077 0.000 0.960 94 Y CA -0.574 57.504 58.100 -0.036 0.000 1.164 94 Y CB 0.978 39.464 38.460 0.043 0.000 1.155 94 Y HN 0.537 nan 8.280 nan 0.000 0.478 95 Y N 1.781 122.214 120.300 0.221 0.000 2.420 95 Y HA 0.518 5.068 4.550 -0.000 0.000 0.334 95 Y C 0.457 176.205 175.900 -0.253 0.000 1.094 95 Y CA -1.361 56.770 58.100 0.053 0.000 1.126 95 Y CB 1.062 39.596 38.460 0.123 0.000 1.217 95 Y HN 0.651 nan 8.280 nan 0.000 0.462 96 c N 0.794 119.113 118.600 -0.469 0.000 2.370 96 c HA 0.987 5.557 4.570 -0.000 0.000 0.354 96 c C 0.054 173.700 174.090 -0.740 0.000 1.218 96 c CA -0.667 55.033 56.329 -1.048 0.000 2.154 96 c CB -0.085 41.546 42.510 -1.465 0.000 2.391 96 c HN 0.990 nan 8.230 nan 0.000 0.540 97 A N 3.014 125.336 122.820 -0.830 0.000 2.515 97 A HA 0.939 5.258 4.320 -0.000 0.000 0.298 97 A C -0.676 176.593 177.584 -0.524 0.000 1.059 97 A CA -0.680 50.854 52.037 -0.839 0.000 0.698 97 A CB 1.434 19.529 19.000 -1.508 0.000 1.289 97 A HN 1.158 nan 8.150 nan 0.000 0.404 98 R N 1.338 121.632 120.500 -0.343 0.000 2.548 98 R HA 0.532 4.872 4.340 -0.000 0.000 0.280 98 R C -1.956 174.366 176.300 0.036 0.000 1.061 98 R CA -0.483 55.539 56.100 -0.129 0.000 0.915 98 R CB 1.058 31.333 30.300 -0.043 0.000 1.210 98 R HN 0.733 nan 8.270 nan 0.000 0.442 99 Y N 3.981 124.387 120.300 0.177 0.000 2.326 99 Y HA 0.360 4.910 4.550 -0.000 0.000 0.333 99 Y C 0.167 176.350 175.900 0.472 0.000 1.240 99 Y CA 0.254 58.467 58.100 0.188 0.000 1.365 99 Y CB 0.893 39.251 38.460 -0.170 0.000 1.289 99 Y HN 0.500 nan 8.280 nan 0.000 0.548 100 F N -0.281 119.875 119.950 0.343 0.000 2.668 100 F HA 0.675 5.202 4.527 -0.000 0.000 0.309 100 F C -1.605 174.363 175.800 0.280 0.000 1.117 100 F CA -1.481 56.723 58.000 0.340 0.000 0.951 100 F CB 1.502 40.644 39.000 0.237 0.000 1.323 100 F HN 0.110 nan 8.300 nan 0.000 0.451 101 M N 2.649 122.428 119.600 0.298 0.000 2.125 101 M HA 0.346 4.826 4.480 -0.000 0.000 0.321 101 M C -0.548 175.835 176.300 0.138 0.000 0.983 101 M CA -0.233 55.153 55.300 0.143 0.000 0.934 101 M CB 1.815 34.537 32.600 0.202 0.000 1.542 101 M HN 0.981 nan 8.290 nan 0.000 0.424 102 S N 2.145 117.892 115.700 0.078 0.000 2.860 102 S HA 0.149 4.619 4.470 -0.000 0.000 0.181 102 S C 0.670 175.280 174.600 0.018 0.000 0.763 102 S CA 0.356 58.594 58.200 0.064 0.000 0.829 102 S CB -0.023 63.236 63.200 0.098 0.000 0.793 102 S HN 0.672 nan 8.310 nan 0.000 0.614 103 Y N 2.779 123.131 120.300 0.086 0.000 2.581 103 Y HA 0.283 4.833 4.550 -0.000 0.000 0.346 103 Y C 0.703 176.761 175.900 0.262 0.000 1.147 103 Y CA -0.140 58.030 58.100 0.117 0.000 1.353 103 Y CB -0.984 37.455 38.460 -0.034 0.000 1.187 103 Y HN 0.302 nan 8.280 nan 0.000 0.505 104 K N -1.941 118.605 120.400 0.244 0.000 3.495 104 K HA -0.285 4.035 4.320 -0.000 0.000 0.315 104 K C -0.398 176.259 176.600 0.095 0.000 1.301 104 K CA 1.253 57.631 56.287 0.151 0.000 0.985 104 K CB -1.482 31.084 32.500 0.109 0.000 1.244 104 K HN 0.470 nan 8.250 nan 0.000 0.433 105 H N -0.648 118.477 119.070 0.092 0.000 2.508 105 H HA 0.514 5.070 4.556 -0.000 0.000 0.344 105 H C -0.263 175.051 175.328 -0.024 0.000 1.192 105 H CA -0.727 55.343 56.048 0.036 0.000 1.290 105 H CB 1.024 30.812 29.762 0.044 0.000 1.571 105 H HN 0.009 nan 8.280 nan 0.000 0.555 106 L N 1.150 122.392 121.223 0.031 0.000 2.360 106 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 106 L C -0.552 176.253 176.870 -0.108 0.000 1.057 106 L CA 0.008 54.806 54.840 -0.069 0.000 0.803 106 L CB 0.930 42.931 42.059 -0.096 0.000 1.207 106 L HN 0.861 nan 8.230 nan 0.000 0.445 107 S N 1.356 116.913 115.700 -0.239 0.000 2.535 107 S HA 0.611 5.080 4.470 -0.000 0.000 0.272 107 S C -1.853 172.737 174.600 -0.017 0.000 1.149 107 S CA -1.018 57.047 58.200 -0.224 0.000 0.888 107 S CB 1.667 64.576 63.200 -0.486 0.000 1.110 107 S HN 0.674 nan 8.310 nan 0.000 0.463 108 D N 0.793 121.336 120.400 0.239 0.000 2.492 108 D HA 0.273 4.913 4.640 -0.000 0.000 0.248 108 D C -1.250 175.331 176.300 0.468 0.000 1.101 108 D CA -0.402 53.804 54.000 0.344 0.000 0.840 108 D CB 0.821 41.565 40.800 -0.094 0.000 1.209 108 D HN 0.522 nan 8.370 nan 0.000 0.524 109 Y N 1.747 122.302 120.300 0.425 0.000 2.377 109 Y HA 0.286 4.836 4.550 -0.000 0.000 0.330 109 Y C -0.468 175.508 175.900 0.125 0.000 1.108 109 Y CA 0.007 58.267 58.100 0.267 0.000 1.308 109 Y CB 0.652 39.127 38.460 0.025 0.000 1.216 109 Y HN 0.364 nan 8.280 nan 0.000 0.518 110 W N 3.470 124.732 121.300 -0.064 0.000 2.496 110 W HA 0.555 5.215 4.660 -0.000 0.000 0.327 110 W C 0.362 176.935 176.519 0.090 0.000 1.086 110 W CA -0.806 56.515 57.345 -0.040 0.000 1.222 110 W CB 1.196 30.558 29.460 -0.163 0.000 1.304 110 W HN 0.739 nan 8.180 nan 0.000 0.547 111 G N 1.763 110.705 108.800 0.237 0.000 2.634 111 G HA2 0.112 4.072 3.960 -0.000 0.000 0.255 111 G HA3 0.112 4.072 3.960 -0.000 0.000 0.255 111 G C 0.762 175.860 174.900 0.329 0.000 1.205 111 G CA -0.407 44.822 45.100 0.214 0.000 0.884 111 G HN 0.564 nan 8.290 nan 0.000 0.549 112 Q N 0.093 120.020 119.800 0.211 0.000 2.436 112 Q HA 0.167 4.507 4.340 -0.000 0.000 0.209 112 Q C 0.921 177.013 176.000 0.152 0.000 0.965 112 Q CA 1.004 56.920 55.803 0.189 0.000 0.910 112 Q CB -0.503 28.299 28.738 0.106 0.000 0.980 112 Q HN 1.832 nan 8.270 nan 0.000 0.491 113 G N 0.964 109.801 108.800 0.061 0.000 2.705 113 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.686 113 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.686 113 G C -0.513 174.297 174.900 -0.150 0.000 1.285 113 G CA -0.181 44.733 45.100 -0.311 0.000 0.800 113 G HN 0.719 nan 8.290 nan 0.000 0.611 114 T N -1.017 113.465 114.554 -0.119 0.000 2.881 114 T HA 0.639 4.989 4.350 -0.000 0.000 0.290 114 T C -0.397 174.309 174.700 0.010 0.000 1.000 114 T CA -0.625 61.457 62.100 -0.030 0.000 0.978 114 T CB 1.777 70.655 68.868 0.018 0.000 0.997 114 T HN 1.832 nan 8.240 nan 0.000 0.443 115 L N 4.499 125.714 121.223 -0.013 0.000 2.281 115 L HA 0.688 5.028 4.340 -0.000 0.000 0.285 115 L C -0.867 176.027 176.870 0.039 0.000 1.074 115 L CA -0.251 54.597 54.840 0.014 0.000 0.817 115 L CB 0.893 42.929 42.059 -0.038 0.000 1.168 115 L HN 0.662 nan 8.230 nan 0.000 0.434 116 V N 4.734 124.728 119.914 0.133 0.000 2.357 116 V HA 0.472 4.592 4.120 -0.000 0.000 0.284 116 V C 0.025 176.177 176.094 0.096 0.000 1.018 116 V CA -0.441 61.910 62.300 0.085 0.000 0.841 116 V CB 1.567 33.410 31.823 0.033 0.000 0.991 116 V HN 0.878 nan 8.190 nan 0.000 0.437 117 T N 4.644 119.220 114.554 0.037 0.000 2.794 117 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 117 T C -0.327 174.416 174.700 0.072 0.000 0.987 117 T CA -0.457 61.669 62.100 0.044 0.000 0.993 117 T CB 1.691 70.542 68.868 -0.028 0.000 0.939 117 T HN 0.327 nan 8.240 nan 0.000 0.449 118 V N 2.555 122.530 119.914 0.100 0.000 2.378 118 V HA 0.793 4.913 4.120 -0.000 0.000 0.288 118 V C -0.001 176.174 176.094 0.135 0.000 1.016 118 V CA -0.499 61.863 62.300 0.103 0.000 0.840 118 V CB 1.323 33.197 31.823 0.086 0.000 0.994 118 V HN 0.948 nan 8.190 nan 0.000 0.431 119 S N 2.064 117.855 115.700 0.153 0.000 2.552 119 S HA 0.397 4.867 4.470 -0.000 0.000 0.272 119 S C 0.603 175.280 174.600 0.130 0.000 1.150 119 S CA 0.117 58.421 58.200 0.173 0.000 0.849 119 S CB 2.188 65.582 63.200 0.324 0.000 1.113 119 S HN 0.878 nan 8.310 nan 0.000 0.458 120 S N 1.233 116.980 115.700 0.079 0.000 2.548 120 S HA 0.396 4.866 4.470 -0.000 0.000 0.215 120 S C 0.800 175.412 174.600 0.020 0.000 0.976 120 S CA 0.207 58.435 58.200 0.047 0.000 0.908 120 S CB -0.079 63.135 63.200 0.023 0.000 0.781 120 S HN 1.050 nan 8.310 nan 0.000 0.519 121 A N 2.900 125.715 122.820 -0.009 0.000 2.520 121 A HA 0.486 4.806 4.320 -0.000 0.000 0.245 121 A C 0.779 178.330 177.584 -0.055 0.000 1.072 121 A CA -0.080 51.866 52.037 -0.152 0.000 0.761 121 A CB -0.158 18.556 19.000 -0.477 0.000 1.004 121 A HN 0.624 nan 8.150 nan 0.000 0.499 122 S N 2.894 118.556 115.700 -0.064 0.000 2.563 122 S HA 0.222 4.692 4.470 -0.000 0.000 0.284 122 S C 0.397 175.093 174.600 0.161 0.000 1.331 122 S CA 0.319 58.543 58.200 0.039 0.000 1.047 122 S CB -0.026 63.182 63.200 0.013 0.000 0.859 122 S HN 0.768 nan 8.310 nan 0.000 0.514 123 T N 3.911 118.599 114.554 0.223 0.000 2.851 123 T HA 0.321 4.671 4.350 -0.000 0.000 0.298 123 T C -0.043 174.805 174.700 0.246 0.000 0.977 123 T CA -0.227 62.061 62.100 0.314 0.000 1.126 123 T CB 0.364 69.375 68.868 0.238 0.000 0.916 123 T HN 0.678 nan 8.240 nan 0.000 0.529 124 K N 1.920 122.497 120.400 0.294 0.000 2.578 124 K HA 0.503 4.823 4.320 -0.000 0.000 0.250 124 K C 0.257 176.918 176.600 0.101 0.000 0.955 124 K CA -0.626 55.766 56.287 0.175 0.000 0.825 124 K CB 1.321 33.907 32.500 0.143 0.000 1.151 124 K HN 0.784 nan 8.250 nan 0.000 0.432 125 G N 3.971 112.801 108.800 0.051 0.000 2.594 125 G HA2 0.242 4.202 3.960 -0.000 0.000 0.243 125 G HA3 0.242 4.202 3.960 -0.000 0.000 0.243 125 G C -2.367 172.482 174.900 -0.084 0.000 1.229 125 G CA -0.803 44.252 45.100 -0.074 0.000 0.843 125 G HN 0.410 nan 8.290 nan 0.000 0.578 126 P HA 0.280 nan 4.420 nan 0.000 0.279 126 P C -0.517 176.737 177.300 -0.077 0.000 1.252 126 P CA -0.478 62.593 63.100 -0.048 0.000 0.811 126 P CB 1.497 33.117 31.700 -0.135 0.000 1.035 127 S N 0.213 115.869 115.700 -0.073 0.000 2.480 127 S HA 0.385 4.855 4.470 -0.000 0.000 0.286 127 S C -0.097 174.267 174.600 -0.394 0.000 1.180 127 S CA -0.582 57.464 58.200 -0.257 0.000 1.075 127 S CB 0.650 63.724 63.200 -0.209 0.000 0.996 127 S HN 0.190 nan 8.310 nan 0.000 0.487 128 V N 4.586 124.177 119.914 -0.537 0.000 2.357 128 V HA 0.511 4.631 4.120 -0.000 0.000 0.284 128 V C -1.022 174.740 176.094 -0.552 0.000 1.018 128 V CA -0.540 61.518 62.300 -0.404 0.000 0.841 128 V CB 0.371 32.059 31.823 -0.226 0.000 0.991 128 V HN 0.723 nan 8.190 nan 0.000 0.437 129 F N 6.053 126.019 119.950 0.027 0.000 2.508 129 F HA 0.660 5.187 4.527 -0.000 0.000 0.325 129 F C -2.198 173.632 175.800 0.049 0.000 1.090 129 F CA -2.869 55.151 58.000 0.033 0.000 0.945 129 F CB 2.015 41.035 39.000 0.033 0.000 1.156 129 F HN 0.281 nan 8.300 nan 0.000 0.463 130 P HA 0.271 nan 4.420 nan 0.000 0.285 130 P C -0.958 176.447 177.300 0.176 0.000 1.259 130 P CA -0.189 63.026 63.100 0.192 0.000 0.794 130 P CB 1.152 32.950 31.700 0.163 0.000 0.940 131 L N 2.625 123.950 121.223 0.170 0.000 2.297 131 L HA 0.583 4.923 4.340 -0.000 0.000 0.277 131 L C 0.504 177.431 176.870 0.095 0.000 1.040 131 L CA -0.587 54.322 54.840 0.116 0.000 0.867 131 L CB 0.860 42.981 42.059 0.103 0.000 1.244 131 L HN 0.382 nan 8.230 nan 0.000 0.433 132 A N 5.326 128.190 122.820 0.074 0.000 2.325 132 A HA 0.945 5.265 4.320 -0.000 0.000 0.333 132 A C -2.384 175.217 177.584 0.029 0.000 1.155 132 A CA -1.187 50.885 52.037 0.057 0.000 0.814 132 A CB 0.823 19.865 19.000 0.070 0.000 1.206 132 A HN 0.443 nan 8.150 nan 0.000 0.482 133 P HA 0.357 nan 4.420 nan 0.000 0.282 133 P C 0.233 177.540 177.300 0.012 0.000 1.259 133 P CA -0.465 62.638 63.100 0.005 0.000 0.826 133 P CB 1.285 32.980 31.700 -0.008 0.000 1.064 134 S N -0.049 115.655 115.700 0.007 0.000 2.641 134 S HA -0.070 4.400 4.470 -0.000 0.000 0.239 134 S C 1.228 175.835 174.600 0.012 0.000 0.972 134 S CA 0.893 59.099 58.200 0.010 0.000 0.954 134 S CB -0.769 62.434 63.200 0.005 0.000 0.767 134 S HN 0.605 nan 8.310 nan 0.000 0.539 135 S N 0.890 116.597 115.700 0.013 0.000 1.694 135 S HA -0.293 4.176 4.470 -0.000 0.000 0.236 135 S C 1.059 175.665 174.600 0.010 0.000 0.821 135 S CA 2.102 60.311 58.200 0.015 0.000 1.530 135 S CB -1.058 62.154 63.200 0.021 0.000 1.703 135 S HN 0.851 nan 8.310 nan 0.000 0.517 136 K N 1.576 121.982 120.400 0.009 0.000 2.706 136 K HA 0.403 4.723 4.320 -0.000 0.000 0.217 136 K C 1.209 177.810 176.600 0.003 0.000 1.019 136 K CA 0.965 57.256 56.287 0.006 0.000 1.181 136 K CB 0.292 32.795 32.500 0.006 0.000 0.940 136 K HN 0.348 nan 8.250 nan 0.000 0.491 137 S N 0.654 116.355 115.700 0.001 0.000 2.499 137 S HA -0.011 4.459 4.470 -0.000 0.000 0.225 137 S C 0.591 175.188 174.600 -0.005 0.000 1.050 137 S CA 0.129 58.327 58.200 -0.002 0.000 0.928 137 S CB 0.101 63.299 63.200 -0.003 0.000 0.803 137 S HN 0.532 nan 8.310 nan 0.000 0.506 138 T N 0.819 115.370 114.554 -0.006 0.000 2.767 138 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 138 T C -0.437 174.259 174.700 -0.007 0.000 0.963 138 T CA -0.560 61.535 62.100 -0.009 0.000 1.019 138 T CB 1.512 70.371 68.868 -0.016 0.000 0.923 138 T HN 0.054 nan 8.240 nan 0.000 0.468 139 S N 1.840 117.535 115.700 -0.007 0.000 2.456 139 S HA 0.661 5.131 4.470 -0.000 0.000 0.316 139 S C 0.797 175.393 174.600 -0.006 0.000 1.089 139 S CA 0.213 58.410 58.200 -0.005 0.000 1.101 139 S CB 0.094 63.292 63.200 -0.003 0.000 0.995 139 S HN 1.596 nan 8.310 nan 0.000 0.468 140 G N 2.448 111.245 108.800 -0.005 0.000 2.207 140 G HA2 0.214 4.174 3.960 -0.000 0.000 0.193 140 G HA3 0.214 4.174 3.960 -0.000 0.000 0.193 140 G C 0.837 175.734 174.900 -0.005 0.000 1.050 140 G CA 0.110 45.207 45.100 -0.005 0.000 0.780 140 G HN 1.841 nan 8.290 nan 0.000 0.504 141 G N -1.261 107.537 108.800 -0.003 0.000 2.187 141 G HA2 0.019 3.979 3.960 -0.000 0.000 0.261 141 G HA3 0.019 3.979 3.960 -0.000 0.000 0.261 141 G C 0.270 175.165 174.900 -0.008 0.000 1.000 141 G CA 1.287 46.385 45.100 -0.002 0.000 0.718 141 G HN 1.635 nan 8.290 nan 0.000 0.519 142 T N -0.738 113.807 114.554 -0.015 0.000 2.982 142 T HA 0.768 5.118 4.350 -0.000 0.000 0.321 142 T C -0.561 174.117 174.700 -0.036 0.000 1.229 142 T CA 0.564 62.647 62.100 -0.028 0.000 1.044 142 T CB 1.741 70.593 68.868 -0.026 0.000 1.184 142 T HN 1.646 nan 8.240 nan 0.000 0.477 143 A N 1.717 124.500 122.820 -0.061 0.000 2.549 143 A HA 0.924 5.244 4.320 -0.000 0.000 0.297 143 A C -0.984 176.536 177.584 -0.108 0.000 1.061 143 A CA -0.671 51.325 52.037 -0.068 0.000 0.690 143 A CB 1.502 20.467 19.000 -0.058 0.000 1.287 143 A HN 1.115 nan 8.150 nan 0.000 0.402 144 A N 1.231 123.998 122.820 -0.089 0.000 2.304 144 A HA 0.779 5.099 4.320 -0.000 0.000 0.323 144 A C -0.534 176.985 177.584 -0.109 0.000 1.195 144 A CA -0.350 51.622 52.037 -0.108 0.000 0.826 144 A CB 0.158 19.120 19.000 -0.063 0.000 1.184 144 A HN 2.011 nan 8.150 nan 0.000 0.496 145 L N 0.171 121.294 121.223 -0.167 0.000 2.359 145 L HA 1.096 5.436 4.340 -0.000 0.000 0.256 145 L C 0.056 176.872 176.870 -0.091 0.000 1.026 145 L CA -0.110 54.664 54.840 -0.111 0.000 0.828 145 L CB 1.416 43.399 42.059 -0.127 0.000 1.406 145 L HN 1.132 nan 8.230 nan 0.000 0.413 146 G N -1.339 107.530 108.800 0.115 0.000 2.561 146 G HA2 0.544 4.504 3.960 -0.000 0.000 0.310 146 G HA3 0.544 4.504 3.960 -0.000 0.000 0.310 146 G C -1.959 173.215 174.900 0.457 0.000 1.292 146 G CA -0.409 44.902 45.100 0.352 0.000 0.811 146 G HN 0.794 nan 8.290 nan 0.000 0.482 147 c N 0.014 118.861 118.600 0.413 0.000 2.396 147 c HA 0.636 5.206 4.570 -0.000 0.000 0.321 147 c C -0.237 173.956 174.090 0.171 0.000 1.233 147 c CA -0.570 55.886 56.329 0.211 0.000 1.440 147 c CB 0.379 42.910 42.510 0.037 0.000 2.110 147 c HN 0.718 nan 8.230 nan 0.000 0.473 148 L N 5.532 126.857 121.223 0.170 0.000 2.283 148 L HA 0.516 4.856 4.340 -0.000 0.000 0.287 148 L C -0.359 176.607 176.870 0.159 0.000 1.073 148 L CA 0.436 55.383 54.840 0.180 0.000 0.822 148 L CB 0.670 42.867 42.059 0.229 0.000 1.186 148 L HN 0.511 nan 8.230 nan 0.000 0.436 149 V N 6.462 126.466 119.914 0.149 0.000 2.304 149 V HA 0.388 4.508 4.120 -0.000 0.000 0.269 149 V C 0.262 176.513 176.094 0.262 0.000 1.036 149 V CA -0.589 61.785 62.300 0.125 0.000 0.840 149 V CB 0.604 32.454 31.823 0.044 0.000 1.036 149 V HN 0.675 nan 8.190 nan 0.000 0.466 150 K N 2.976 123.512 120.400 0.227 0.000 2.221 150 K HA 0.389 4.709 4.320 -0.000 0.000 0.258 150 K C -0.758 175.972 176.600 0.216 0.000 0.944 150 K CA -0.504 55.928 56.287 0.242 0.000 0.823 150 K CB 1.177 33.852 32.500 0.291 0.000 1.113 150 K HN 0.643 nan 8.250 nan 0.000 0.431 151 D N 2.046 122.531 120.400 0.141 0.000 2.778 151 D HA -0.204 4.436 4.640 -0.000 0.000 0.246 151 D C -1.114 175.253 176.300 0.112 0.000 1.107 151 D CA 1.102 55.147 54.000 0.075 0.000 0.732 151 D CB -1.526 39.325 40.800 0.084 0.000 1.055 151 D HN 0.495 nan 8.370 nan 0.000 0.429 152 Y N -1.594 118.753 120.300 0.078 0.000 2.598 152 Y HA 0.822 5.372 4.550 -0.000 0.000 0.340 152 Y C -0.882 175.175 175.900 0.260 0.000 1.038 152 Y CA -1.684 56.418 58.100 0.004 0.000 1.100 152 Y CB 1.600 39.905 38.460 -0.258 0.000 1.281 152 Y HN -0.030 nan 8.280 nan 0.000 0.488 153 F N 2.981 123.084 119.950 0.254 0.000 2.654 153 F HA 0.616 5.143 4.527 -0.000 0.000 0.314 153 F C -2.985 173.086 175.800 0.450 0.000 1.116 153 F CA -1.956 56.258 58.000 0.356 0.000 1.017 153 F CB 2.362 41.470 39.000 0.179 0.000 1.285 153 F HN 0.450 nan 8.300 nan 0.000 0.448 154 P HA 0.244 nan 4.420 nan 0.000 0.321 154 P C -0.910 176.349 177.300 -0.068 0.000 1.304 154 P CA -0.227 62.417 63.100 -0.761 0.000 0.759 154 P CB 0.981 32.155 31.700 -0.876 0.000 1.385 155 E N 0.159 120.170 120.200 -0.315 0.000 2.408 155 E HA 0.169 4.519 4.350 -0.000 0.000 0.259 155 E C -1.815 174.701 176.600 -0.140 0.000 1.110 155 E CA -0.822 55.452 56.400 -0.211 0.000 0.929 155 E CB -0.449 29.010 29.700 -0.402 0.000 0.971 155 E HN 0.407 nan 8.360 nan 0.000 0.438 156 P HA 0.357 nan 4.420 nan 0.000 0.288 156 P C -0.825 176.422 177.300 -0.088 0.000 1.297 156 P CA -0.623 62.428 63.100 -0.083 0.000 0.864 156 P CB 1.308 32.958 31.700 -0.083 0.000 1.237 157 V N -0.473 119.368 119.914 -0.122 0.000 2.823 157 V HA 0.511 4.631 4.120 -0.000 0.000 0.312 157 V C -0.190 175.839 176.094 -0.109 0.000 1.072 157 V CA -0.259 61.924 62.300 -0.194 0.000 0.937 157 V CB 2.275 33.802 31.823 -0.493 0.000 1.013 157 V HN 0.577 nan 8.190 nan 0.000 0.430 158 T N 3.164 117.657 114.554 -0.100 0.000 2.812 158 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 158 T C -0.973 173.681 174.700 -0.076 0.000 0.990 158 T CA -0.292 61.770 62.100 -0.063 0.000 0.960 158 T CB 1.447 70.282 68.868 -0.055 0.000 0.948 158 T HN 0.381 nan 8.240 nan 0.000 0.438 159 V N 3.845 123.730 119.914 -0.048 0.000 2.444 159 V HA 0.724 4.844 4.120 -0.000 0.000 0.294 159 V C 0.037 176.094 176.094 -0.062 0.000 1.022 159 V CA -0.868 61.377 62.300 -0.093 0.000 0.850 159 V CB 1.605 33.393 31.823 -0.060 0.000 0.992 159 V HN 1.003 nan 8.190 nan 0.000 0.426 160 S N 2.852 118.466 115.700 -0.142 0.000 2.600 160 S HA 0.816 5.286 4.470 -0.000 0.000 0.300 160 S C -1.557 172.933 174.600 -0.183 0.000 1.087 160 S CA -0.775 57.397 58.200 -0.047 0.000 0.965 160 S CB 1.790 64.986 63.200 -0.006 0.000 1.089 160 S HN 0.538 nan 8.310 nan 0.000 0.496 161 W N 1.027 122.358 121.300 0.051 0.000 2.587 161 W HA 0.522 5.182 4.660 -0.000 0.000 0.324 161 W C -0.063 176.501 176.519 0.075 0.000 1.040 161 W CA -0.283 57.107 57.345 0.075 0.000 1.222 161 W CB 0.899 30.415 29.460 0.093 0.000 1.381 161 W HN 0.829 nan 8.180 nan 0.000 0.483 162 N N 2.106 120.971 118.700 0.274 0.000 2.727 162 N HA -0.245 4.495 4.740 -0.000 0.000 0.249 162 N C 0.196 175.764 175.510 0.097 0.000 1.048 162 N CA 1.709 54.859 53.050 0.166 0.000 0.714 162 N CB -1.665 36.931 38.487 0.183 0.000 0.959 162 N HN 0.554 nan 8.380 nan 0.000 0.544 163 S N -3.282 112.452 115.700 0.056 0.000 3.476 163 S HA -0.170 4.300 4.470 -0.000 0.000 0.309 163 S C 1.424 176.051 174.600 0.044 0.000 1.222 163 S CA 1.792 60.010 58.200 0.029 0.000 0.922 163 S CB -1.500 61.711 63.200 0.019 0.000 1.023 163 S HN 1.607 nan 8.310 nan 0.000 0.591 164 G N -0.078 108.767 108.800 0.076 0.000 2.279 164 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.223 164 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.223 164 G C 1.050 176.002 174.900 0.086 0.000 1.015 164 G CA 0.949 46.095 45.100 0.077 0.000 0.621 164 G HN 1.703 nan 8.290 nan 0.000 0.506 165 A N -0.389 122.479 122.820 0.081 0.000 1.948 165 A HA 0.299 4.619 4.320 -0.000 0.000 0.220 165 A C 1.409 179.050 177.584 0.095 0.000 1.177 165 A CA 1.969 54.051 52.037 0.075 0.000 0.636 165 A CB -0.155 18.883 19.000 0.065 0.000 0.815 165 A HN 1.439 nan 8.150 nan 0.000 0.449 166 L N -0.884 120.424 121.223 0.142 0.000 2.265 166 L HA 0.532 4.872 4.340 -0.000 0.000 0.289 166 L C 0.848 177.809 176.870 0.151 0.000 1.033 166 L CA 0.825 55.759 54.840 0.157 0.000 0.814 166 L CB 1.453 43.654 42.059 0.236 0.000 1.203 166 L HN 0.130 nan 8.230 nan 0.000 0.423 167 T N 0.703 115.314 114.554 0.094 0.000 2.980 167 T HA 0.193 4.543 4.350 -0.000 0.000 0.252 167 T C 0.450 175.174 174.700 0.040 0.000 0.962 167 T CA 0.616 62.763 62.100 0.079 0.000 0.932 167 T CB 0.108 69.013 68.868 0.061 0.000 1.188 167 T HN 0.696 nan 8.240 nan 0.000 0.500 168 S N -0.365 115.346 115.700 0.019 0.000 2.617 168 S HA 0.573 5.043 4.470 -0.000 0.000 0.283 168 S C 1.145 175.723 174.600 -0.037 0.000 1.189 168 S CA 0.341 58.536 58.200 -0.009 0.000 1.036 168 S CB 1.011 64.207 63.200 -0.006 0.000 1.014 168 S HN 1.018 nan 8.310 nan 0.000 0.522 169 G N 0.393 109.165 108.800 -0.046 0.000 2.176 169 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.252 169 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.252 169 G C -0.174 174.678 174.900 -0.080 0.000 1.024 169 G CA 0.102 45.164 45.100 -0.063 0.000 0.755 169 G HN 1.226 nan 8.290 nan 0.000 0.507 170 V N 1.457 121.340 119.914 -0.052 0.000 2.357 170 V HA 0.563 4.683 4.120 -0.000 0.000 0.284 170 V C -0.170 175.959 176.094 0.058 0.000 1.018 170 V CA -0.958 61.329 62.300 -0.023 0.000 0.841 170 V CB 1.656 33.501 31.823 0.037 0.000 0.991 170 V HN 0.422 nan 8.190 nan 0.000 0.437 171 H N 3.026 122.108 119.070 0.020 0.000 2.860 171 H HA 0.470 5.026 4.556 -0.000 0.000 0.312 171 H C -0.595 174.792 175.328 0.100 0.000 0.995 171 H CA -0.428 55.606 56.048 -0.022 0.000 1.311 171 H CB 1.608 31.312 29.762 -0.096 0.000 1.478 171 H HN 0.564 nan 8.280 nan 0.000 0.508 172 T N 6.917 121.682 114.554 0.351 0.000 2.753 172 T HA 0.266 4.616 4.350 -0.000 0.000 0.297 172 T C 0.231 175.098 174.700 0.278 0.000 0.981 172 T CA -0.328 61.972 62.100 0.333 0.000 0.956 172 T CB -0.271 68.735 68.868 0.230 0.000 0.936 172 T HN 0.272 nan 8.240 nan 0.000 0.463 173 F N 4.016 124.054 119.950 0.147 0.000 2.389 173 F HA 0.339 4.866 4.527 -0.000 0.000 0.337 173 F C -1.514 174.350 175.800 0.106 0.000 1.112 173 F CA -2.312 55.741 58.000 0.088 0.000 1.192 173 F CB 0.299 39.296 39.000 -0.004 0.000 1.185 173 F HN 0.342 nan 8.300 nan 0.000 0.552 174 P HA 0.039 nan 4.420 nan 0.000 0.266 174 P C -0.837 176.590 177.300 0.212 0.000 1.193 174 P CA -0.167 63.044 63.100 0.185 0.000 0.770 174 P CB 0.397 32.186 31.700 0.148 0.000 0.836 175 A N 2.679 125.616 122.820 0.194 0.000 2.332 175 A HA 0.341 4.661 4.320 -0.000 0.000 0.258 175 A C -0.128 177.591 177.584 0.225 0.000 1.087 175 A CA -0.352 51.825 52.037 0.234 0.000 0.802 175 A CB 0.313 19.470 19.000 0.261 0.000 1.042 175 A HN 0.437 nan 8.150 nan 0.000 0.489 176 V N 2.190 122.224 119.914 0.199 0.000 2.532 176 V HA 0.453 4.573 4.120 -0.000 0.000 0.295 176 V C -0.642 175.529 176.094 0.129 0.000 1.041 176 V CA -0.685 61.700 62.300 0.142 0.000 0.926 176 V CB 1.368 33.237 31.823 0.077 0.000 0.992 176 V HN 0.825 nan 8.190 nan 0.000 0.457 177 L N 6.995 128.247 121.223 0.048 0.000 2.259 177 L HA 0.452 4.792 4.340 -0.000 0.000 0.288 177 L C 0.279 177.066 176.870 -0.138 0.000 1.051 177 L CA 0.415 55.139 54.840 -0.193 0.000 0.824 177 L CB 0.834 42.762 42.059 -0.219 0.000 1.206 177 L HN 0.758 nan 8.230 nan 0.000 0.429 178 Q N 2.317 122.026 119.800 -0.153 0.000 2.443 178 Q HA 0.147 4.487 4.340 -0.000 0.000 0.232 178 Q C 1.296 177.235 176.000 -0.102 0.000 1.026 178 Q CA 0.158 55.904 55.803 -0.096 0.000 0.924 178 Q CB 0.699 29.389 28.738 -0.080 0.000 1.256 178 Q HN 0.757 nan 8.270 nan 0.000 0.519 179 S N 0.491 116.150 115.700 -0.069 0.000 2.402 179 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 179 S C 1.818 176.371 174.600 -0.079 0.000 1.030 179 S CA 1.541 59.702 58.200 -0.064 0.000 1.003 179 S CB -0.252 62.921 63.200 -0.045 0.000 0.813 179 S HN 0.770 nan 8.310 nan 0.000 0.477 180 S N 0.570 116.219 115.700 -0.085 0.000 2.515 180 S HA 0.235 4.704 4.470 -0.000 0.000 0.231 180 S C 1.575 176.094 174.600 -0.135 0.000 0.987 180 S CA 0.793 58.938 58.200 -0.092 0.000 0.936 180 S CB -0.418 62.738 63.200 -0.075 0.000 0.766 180 S HN 0.849 nan 8.310 nan 0.000 0.528 181 G N 0.378 109.079 108.800 -0.165 0.000 2.157 181 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 181 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 181 G C -0.152 174.591 174.900 -0.261 0.000 0.979 181 G CA 0.256 45.219 45.100 -0.230 0.000 0.650 181 G HN 0.546 nan 8.290 nan 0.000 0.529 182 L N -0.522 120.575 121.223 -0.209 0.000 2.334 182 L HA 0.723 5.063 4.340 -0.000 0.000 0.272 182 L C 0.345 177.034 176.870 -0.301 0.000 1.020 182 L CA -1.591 53.158 54.840 -0.152 0.000 0.812 182 L CB 1.074 43.088 42.059 -0.076 0.000 1.264 182 L HN 0.049 nan 8.230 nan 0.000 0.439 183 Y N -0.112 119.991 120.300 -0.327 0.000 2.335 183 Y HA 0.459 5.009 4.550 -0.000 0.000 0.323 183 Y C 0.385 175.957 175.900 -0.547 0.000 1.224 183 Y CA -0.165 57.621 58.100 -0.524 0.000 1.241 183 Y CB 1.806 39.745 38.460 -0.869 0.000 1.235 183 Y HN 0.458 nan 8.280 nan 0.000 0.492 184 S N 2.863 118.547 115.700 -0.025 0.000 2.569 184 S HA 0.772 5.242 4.470 -0.000 0.000 0.280 184 S C -1.476 173.272 174.600 0.247 0.000 1.111 184 S CA -0.873 57.413 58.200 0.143 0.000 0.887 184 S CB 1.902 65.166 63.200 0.107 0.000 1.095 184 S HN 0.635 nan 8.310 nan 0.000 0.476 185 L N 0.209 121.619 121.223 0.311 0.000 2.568 185 L HA 0.882 5.222 4.340 -0.000 0.000 0.257 185 L C -1.720 175.273 176.870 0.205 0.000 1.024 185 L CA -0.385 54.616 54.840 0.269 0.000 0.854 185 L CB 2.017 44.275 42.059 0.332 0.000 1.460 185 L HN 0.658 nan 8.230 nan 0.000 0.409 186 S N 1.125 116.942 115.700 0.196 0.000 2.548 186 S HA 0.575 5.045 4.470 -0.000 0.000 0.276 186 S C -1.194 173.576 174.600 0.283 0.000 1.129 186 S CA -0.511 57.790 58.200 0.169 0.000 0.931 186 S CB 1.827 65.041 63.200 0.023 0.000 1.068 186 S HN 0.666 nan 8.310 nan 0.000 0.480 187 S N 2.064 117.950 115.700 0.310 0.000 2.473 187 S HA 0.768 5.238 4.470 -0.000 0.000 0.307 187 S C -0.588 174.282 174.600 0.450 0.000 1.094 187 S CA -0.604 57.861 58.200 0.442 0.000 1.070 187 S CB 0.542 64.034 63.200 0.488 0.000 1.019 187 S HN 0.775 nan 8.310 nan 0.000 0.480 188 V N 2.732 122.852 119.914 0.343 0.000 2.769 188 V HA 0.875 4.995 4.120 -0.000 0.000 0.312 188 V C -0.675 175.322 176.094 -0.162 0.000 1.061 188 V CA -0.739 61.620 62.300 0.098 0.000 0.931 188 V CB 1.500 33.376 31.823 0.087 0.000 1.010 188 V HN 0.563 nan 8.190 nan 0.000 0.433 189 V N 3.109 122.703 119.914 -0.533 0.000 2.483 189 V HA 0.611 4.731 4.120 -0.000 0.000 0.295 189 V C 0.588 176.446 176.094 -0.393 0.000 1.035 189 V CA 0.001 61.934 62.300 -0.612 0.000 0.896 189 V CB 1.893 33.067 31.823 -1.080 0.000 0.986 189 V HN 1.154 nan 8.190 nan 0.000 0.447 190 T N 1.985 116.384 114.554 -0.258 0.000 2.806 190 T HA 0.746 5.096 4.350 -0.000 0.000 0.290 190 T C -0.420 174.140 174.700 -0.233 0.000 0.966 190 T CA -0.583 61.398 62.100 -0.198 0.000 1.060 190 T CB 1.273 70.082 68.868 -0.099 0.000 0.927 190 T HN 0.841 nan 8.240 nan 0.000 0.485 191 V N -0.353 119.418 119.914 -0.238 0.000 3.040 191 V HA 0.788 4.908 4.120 -0.000 0.000 0.312 191 V C -3.133 172.906 176.094 -0.091 0.000 1.115 191 V CA -3.364 58.803 62.300 -0.222 0.000 0.998 191 V CB 1.570 33.097 31.823 -0.493 0.000 1.042 191 V HN 0.620 nan 8.190 nan 0.000 0.433 192 P HA 0.219 nan 4.420 nan 0.000 0.271 192 P C 0.853 178.163 177.300 0.016 0.000 1.216 192 P CA 0.281 63.386 63.100 0.007 0.000 0.776 192 P CB 1.066 32.786 31.700 0.033 0.000 0.881 193 S N 1.039 116.743 115.700 0.007 0.000 2.436 193 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 193 S C 1.808 176.423 174.600 0.025 0.000 1.014 193 S CA 1.174 59.380 58.200 0.009 0.000 0.950 193 S CB -1.246 61.953 63.200 -0.000 0.000 0.784 193 S HN 0.487 nan 8.310 nan 0.000 0.504 194 S N 2.821 118.536 115.700 0.026 0.000 2.368 194 S HA -0.107 4.363 4.470 -0.000 0.000 0.225 194 S C 1.874 176.497 174.600 0.037 0.000 1.030 194 S CA 1.222 59.438 58.200 0.027 0.000 0.999 194 S CB -1.209 62.004 63.200 0.022 0.000 0.844 194 S HN 0.810 nan 8.310 nan 0.000 0.459 195 S N 1.135 116.866 115.700 0.052 0.000 2.743 195 S HA 0.325 4.795 4.470 -0.000 0.000 0.230 195 S C 1.289 175.947 174.600 0.097 0.000 0.950 195 S CA -0.291 57.947 58.200 0.063 0.000 0.976 195 S CB -0.669 62.570 63.200 0.065 0.000 0.779 195 S HN 0.472 nan 8.310 nan 0.000 0.487 196 L N 1.296 122.574 121.223 0.091 0.000 1.963 196 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 196 L C 2.343 179.289 176.870 0.126 0.000 1.076 196 L CA 1.850 56.759 54.840 0.114 0.000 0.772 196 L CB -0.868 41.229 42.059 0.064 0.000 0.892 196 L HN 0.603 nan 8.230 nan 0.000 0.435 197 G N -2.894 105.954 108.800 0.079 0.000 3.327 197 G HA2 0.045 4.005 3.960 -0.000 0.000 0.240 197 G HA3 0.045 4.005 3.960 -0.000 0.000 0.240 197 G C 0.998 175.927 174.900 0.048 0.000 1.222 197 G CA 0.647 45.788 45.100 0.068 0.000 0.871 197 G HN 0.538 nan 8.290 nan 0.000 0.525 198 T N -4.217 110.360 114.554 0.039 0.000 3.075 198 T HA 0.229 4.579 4.350 -0.000 0.000 0.251 198 T C 0.964 175.645 174.700 -0.032 0.000 0.979 198 T CA -0.257 61.848 62.100 0.008 0.000 1.033 198 T CB 0.121 68.994 68.868 0.009 0.000 1.104 198 T HN 0.064 nan 8.240 nan 0.000 0.473 199 Q N 1.929 121.696 119.800 -0.055 0.000 2.432 199 Q HA 0.242 4.582 4.340 -0.000 0.000 0.264 199 Q C -0.621 175.175 176.000 -0.340 0.000 1.035 199 Q CA 0.662 56.338 55.803 -0.211 0.000 0.908 199 Q CB 0.780 29.365 28.738 -0.255 0.000 1.280 199 Q HN 0.314 nan 8.270 nan 0.000 0.455 200 T N 3.352 117.654 114.554 -0.421 0.000 2.771 200 T HA 0.363 4.713 4.350 -0.000 0.000 0.291 200 T C -1.084 173.296 174.700 -0.533 0.000 0.954 200 T CA -0.113 61.800 62.100 -0.311 0.000 1.045 200 T CB 0.038 68.821 68.868 -0.142 0.000 0.917 200 T HN 0.236 nan 8.240 nan 0.000 0.484 201 Y N 3.139 123.526 120.300 0.144 0.000 2.363 201 Y HA 0.520 5.070 4.550 -0.000 0.000 0.325 201 Y C -0.027 176.072 175.900 0.331 0.000 0.984 201 Y CA -1.055 57.203 58.100 0.263 0.000 1.248 201 Y CB 0.572 39.161 38.460 0.216 0.000 1.116 201 Y HN 0.491 nan 8.280 nan 0.000 0.470 202 I N 3.782 124.582 120.570 0.384 0.000 2.404 202 I HA 0.448 4.618 4.170 -0.000 0.000 0.293 202 I C -0.182 175.893 176.117 -0.070 0.000 0.992 202 I CA -0.884 60.506 61.300 0.151 0.000 1.149 202 I CB 1.156 39.187 38.000 0.052 0.000 1.315 202 I HN 0.656 nan 8.210 nan 0.000 0.446 203 c N 3.261 121.559 118.600 -0.503 0.000 2.341 203 c HA 0.608 5.178 4.570 -0.000 0.000 0.338 203 c C -0.359 173.427 174.090 -0.507 0.000 1.257 203 c CA -0.811 54.896 56.329 -1.036 0.000 1.883 203 c CB -0.083 41.446 42.510 -1.635 0.000 2.334 203 c HN 0.832 nan 8.230 nan 0.000 0.524 204 N N 2.266 120.706 118.700 -0.433 0.000 2.511 204 N HA 0.534 5.274 4.740 -0.000 0.000 0.249 204 N C -0.935 174.443 175.510 -0.220 0.000 0.971 204 N CA -0.451 52.454 53.050 -0.243 0.000 0.938 204 N CB 1.745 40.140 38.487 -0.153 0.000 1.131 204 N HN 0.645 nan 8.380 nan 0.000 0.505 205 V N 2.135 121.936 119.914 -0.189 0.000 2.439 205 V HA 0.372 4.492 4.120 -0.000 0.000 0.282 205 V C -0.076 175.950 176.094 -0.114 0.000 1.039 205 V CA -0.675 61.528 62.300 -0.160 0.000 0.913 205 V CB 1.212 32.934 31.823 -0.168 0.000 0.983 205 V HN 0.712 nan 8.190 nan 0.000 0.460 206 N N 1.465 120.106 118.700 -0.099 0.000 2.352 206 N HA 0.506 5.246 4.740 -0.000 0.000 0.291 206 N C -1.261 174.222 175.510 -0.045 0.000 1.040 206 N CA -0.614 52.398 53.050 -0.064 0.000 0.864 206 N CB 1.240 39.688 38.487 -0.064 0.000 1.440 206 N HN 0.876 nan 8.380 nan 0.000 0.483 207 H N 2.896 121.884 119.070 -0.136 0.000 2.716 207 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 207 H C 0.221 175.499 175.328 -0.084 0.000 1.280 207 H CA -0.541 55.418 56.048 -0.149 0.000 1.506 207 H CB 0.485 30.138 29.762 -0.181 0.000 1.514 207 H HN 0.395 nan 8.280 nan 0.000 0.502 208 K N 3.110 123.350 120.400 -0.267 0.000 2.063 208 K HA -0.057 4.263 4.320 -0.000 0.000 0.208 208 K C -1.025 175.421 176.600 -0.257 0.000 1.048 208 K CA 1.183 57.348 56.287 -0.203 0.000 0.928 208 K CB -1.041 31.372 32.500 -0.145 0.000 0.713 208 K HN 0.525 nan 8.250 nan 0.000 0.442 209 P HA -0.117 nan 4.420 nan 0.000 0.218 209 P C 1.116 178.348 177.300 -0.114 0.000 1.146 209 P CA 1.563 64.491 63.100 -0.287 0.000 0.813 209 P CB -0.001 31.490 31.700 -0.348 0.000 0.778 210 S N -3.132 112.540 115.700 -0.047 0.000 2.539 210 S HA 0.134 4.604 4.470 -0.000 0.000 0.221 210 S C 0.446 175.090 174.600 0.075 0.000 0.987 210 S CA -0.214 58.059 58.200 0.123 0.000 0.929 210 S CB -1.113 62.263 63.200 0.293 0.000 0.832 210 S HN 0.064 nan 8.310 nan 0.000 0.492 211 N N 1.043 119.755 118.700 0.020 0.000 2.756 211 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 211 N C -1.103 174.424 175.510 0.028 0.000 1.062 211 N CA 0.928 53.983 53.050 0.008 0.000 0.696 211 N CB -1.854 36.634 38.487 0.002 0.000 0.946 211 N HN 0.439 nan 8.380 nan 0.000 0.548 212 T N 0.567 115.156 114.554 0.059 0.000 2.829 212 T HA 0.482 4.831 4.350 -0.000 0.000 0.282 212 T C 0.222 174.926 174.700 0.007 0.000 0.990 212 T CA -0.448 61.676 62.100 0.039 0.000 1.028 212 T CB 1.884 70.788 68.868 0.059 0.000 0.951 212 T HN 0.057 nan 8.240 nan 0.000 0.460 213 K N 1.902 122.291 120.400 -0.019 0.000 2.397 213 K HA 0.694 5.014 4.320 -0.000 0.000 0.253 213 K C -1.364 175.202 176.600 -0.056 0.000 0.932 213 K CA -0.806 55.456 56.287 -0.041 0.000 0.795 213 K CB 2.207 34.684 32.500 -0.038 0.000 1.159 213 K HN 0.320 nan 8.250 nan 0.000 0.424 214 V N 2.030 121.895 119.914 -0.081 0.000 2.577 214 V HA 0.293 4.413 4.120 -0.000 0.000 0.303 214 V C -1.150 174.876 176.094 -0.113 0.000 1.042 214 V CA -1.078 61.165 62.300 -0.095 0.000 0.872 214 V CB 1.921 33.674 31.823 -0.116 0.000 0.998 214 V HN 0.682 nan 8.190 nan 0.000 0.423 215 D N 3.285 123.627 120.400 -0.096 0.000 2.303 215 D HA 0.564 5.204 4.640 -0.000 0.000 0.236 215 D C -0.360 175.885 176.300 -0.090 0.000 1.068 215 D CA -0.435 53.504 54.000 -0.102 0.000 0.830 215 D CB 2.068 42.826 40.800 -0.070 0.000 1.109 215 D HN 0.382 nan 8.370 nan 0.000 0.496 216 K N 1.279 121.612 120.400 -0.111 0.000 2.323 216 K HA 0.265 4.585 4.320 -0.000 0.000 0.259 216 K C -0.586 176.004 176.600 -0.017 0.000 0.947 216 K CA -0.764 55.484 56.287 -0.065 0.000 0.819 216 K CB 1.246 33.702 32.500 -0.074 0.000 1.109 216 K HN 0.055 nan 8.250 nan 0.000 0.429 217 K N 3.774 124.190 120.400 0.027 0.000 2.315 217 K HA 0.105 4.425 4.320 -0.000 0.000 0.291 217 K C 0.204 176.879 176.600 0.124 0.000 1.074 217 K CA -0.145 56.188 56.287 0.077 0.000 0.936 217 K CB 0.381 32.914 32.500 0.055 0.000 1.049 217 K HN 0.423 nan 8.250 nan 0.000 0.471 218 V N 2.850 122.890 119.914 0.210 0.000 2.788 218 V HA -0.002 4.118 4.120 -0.000 0.000 0.251 218 V C 0.192 176.414 176.094 0.214 0.000 1.068 218 V CA 0.901 63.347 62.300 0.242 0.000 1.090 218 V CB -0.287 31.761 31.823 0.374 0.000 0.710 218 V HN 0.770 nan 8.190 nan 0.000 0.467 219 E N -1.278 119.059 120.200 0.228 0.000 2.354 219 E HA 0.342 4.692 4.350 -0.000 0.000 0.283 219 E C -2.586 174.077 176.600 0.105 0.000 0.938 219 E CA -1.407 55.103 56.400 0.183 0.000 0.777 219 E CB 2.311 32.179 29.700 0.280 0.000 1.222 219 E HN -0.093 nan 8.360 nan 0.000 0.423 220 P HA 0.165 nan 4.420 nan 0.000 0.253 220 P C -0.816 176.523 177.300 0.065 0.000 1.281 220 P CA 0.633 63.773 63.100 0.067 0.000 0.792 220 P CB 0.009 31.734 31.700 0.041 0.000 1.193 221 K N 0.000 120.442 120.400 0.070 0.000 2.780 221 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 221 K CA 0.000 nan 56.287 nan 0.000 0.838 221 K CB 0.000 nan 32.500 nan 0.000 1.064 221 K HN 0.000 nan 8.250 nan 0.000 0.543