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 1gsq_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKYTLHYFPL MGRAELCRFV LAAHGEEFTD RVVEMADWPN LKATMYSNAM DATA SEQUENCE PVLDIDGTKM SQSMCIARHL AREFGLDGKT SLEKYRVDEI TETLQDIFND DATA SEQUENCE VVKIKFAPEA AKEAVQQNYE KSCKRLAPFL EGLLVSNGGG DGFFVGNSMT DATA SEQUENCE LADLHCYVAL EVPLKHTPEL LKDCPKIVAL RKRVAECPKI AAYLKKRPVR DATA SEQUENCE DF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.026 177.300 -0.456 0.000 1.155 1 P CA 0.000 62.851 63.100 -0.414 0.000 0.800 1 P CB 0.000 31.616 31.700 -0.140 0.000 0.726 2 K N 1.278 121.420 120.400 -0.429 0.000 2.270 2 K HA 0.657 4.976 4.320 -0.001 0.000 0.255 2 K C -1.468 174.938 176.600 -0.323 0.000 0.936 2 K CA -0.536 55.606 56.287 -0.241 0.000 0.809 2 K CB 0.807 33.265 32.500 -0.070 0.000 1.131 2 K HN 0.078 nan 8.250 nan 0.000 0.427 3 Y N 1.675 122.053 120.300 0.130 0.000 2.338 3 Y HA 0.334 4.883 4.550 -0.001 0.000 0.328 3 Y C -0.380 175.614 175.900 0.157 0.000 0.965 3 Y CA -0.766 57.416 58.100 0.137 0.000 1.208 3 Y CB 1.924 40.484 38.460 0.167 0.000 1.132 3 Y HN 0.405 nan 8.280 nan 0.000 0.469 4 T N 4.946 119.656 114.554 0.261 0.000 2.771 4 T HA 0.448 4.798 4.350 -0.001 0.000 0.281 4 T C -0.606 174.223 174.700 0.214 0.000 0.982 4 T CA -0.606 61.623 62.100 0.215 0.000 0.978 4 T CB 0.958 69.946 68.868 0.201 0.000 0.930 4 T HN 0.488 nan 8.240 nan 0.000 0.447 5 L N 4.684 125.994 121.223 0.144 0.000 2.287 5 L HA 0.426 4.765 4.340 -0.001 0.000 0.287 5 L C -0.420 176.463 176.870 0.021 0.000 1.022 5 L CA -0.745 54.160 54.840 0.108 0.000 0.814 5 L CB 0.526 42.630 42.059 0.076 0.000 1.217 5 L HN 0.680 nan 8.230 nan 0.000 0.420 6 H N 4.837 123.957 119.070 0.083 0.000 2.467 6 H HA 0.407 4.962 4.556 -0.001 0.000 0.326 6 H C -1.468 173.916 175.328 0.092 0.000 1.094 6 H CA -0.258 55.835 56.048 0.075 0.000 1.253 6 H CB 2.087 31.889 29.762 0.067 0.000 1.439 6 H HN 0.480 nan 8.280 nan 0.000 0.479 7 Y N 1.611 121.850 120.300 -0.101 0.000 2.713 7 Y HA 0.164 4.713 4.550 -0.001 0.000 0.335 7 Y C -1.408 174.312 175.900 -0.300 0.000 1.222 7 Y CA -1.534 56.436 58.100 -0.216 0.000 1.061 7 Y CB 0.732 39.158 38.460 -0.057 0.000 1.314 7 Y HN 0.379 nan 8.280 nan 0.000 0.453 8 F N 4.210 123.733 119.950 -0.712 0.000 2.440 8 F HA 0.336 4.863 4.527 0.000 0.000 0.323 8 F C -1.596 173.931 175.800 -0.457 0.000 1.192 8 F CA -1.864 55.755 58.000 -0.636 0.000 1.252 8 F CB 0.152 38.679 39.000 -0.788 0.000 1.214 8 F HN 0.152 nan 8.300 nan 0.000 0.578 9 P HA 0.207 nan 4.420 nan 0.000 0.230 9 P C -1.111 176.130 177.300 -0.097 0.000 1.791 9 P CA 0.633 63.706 63.100 -0.045 0.000 1.020 9 P CB -0.252 31.439 31.700 -0.015 0.000 1.977 10 L N -0.334 120.843 121.223 -0.077 0.000 2.600 10 L HA 0.449 4.789 4.340 -0.001 0.000 0.257 10 L C 1.796 178.780 176.870 0.190 0.000 1.048 10 L CA -1.054 53.760 54.840 -0.043 0.000 0.869 10 L CB 0.738 42.721 42.059 -0.127 0.000 1.482 10 L HN -0.142 nan 8.230 nan 0.000 0.408 11 M N 0.144 119.856 119.600 0.186 0.000 2.085 11 M HA 0.114 4.593 4.480 -0.001 0.000 0.258 11 M C 1.644 178.163 176.300 0.365 0.000 1.089 11 M CA 1.895 57.355 55.300 0.267 0.000 1.123 11 M CB -0.534 32.204 32.600 0.230 0.000 1.284 11 M HN 0.968 nan 8.290 nan 0.000 0.421 12 G N 0.719 109.761 108.800 0.403 0.000 2.672 12 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.324 12 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.324 12 G C 0.688 175.755 174.900 0.279 0.000 1.286 12 G CA 0.953 46.368 45.100 0.527 0.000 1.004 12 G HN 0.533 nan 8.290 nan 0.000 0.548 13 R N 0.950 121.580 120.500 0.217 0.000 2.317 13 R HA 0.415 4.755 4.340 -0.001 0.000 0.208 13 R C 2.615 178.756 176.300 -0.265 0.000 0.914 13 R CA 0.902 56.962 56.100 -0.066 0.000 1.060 13 R CB 0.020 30.334 30.300 0.022 0.000 1.015 13 R HN 0.515 nan 8.270 nan 0.000 0.498 14 A N 0.707 123.314 122.820 -0.355 0.000 2.044 14 A HA -0.043 4.276 4.320 -0.001 0.000 0.213 14 A C 1.818 179.336 177.584 -0.110 0.000 1.169 14 A CA 0.382 52.208 52.037 -0.351 0.000 0.724 14 A CB 0.081 18.811 19.000 -0.450 0.000 0.840 14 A HN 0.090 nan 8.150 nan 0.000 0.463 15 E N 0.146 120.344 120.200 -0.003 0.000 2.136 15 E HA -0.245 4.104 4.350 -0.001 0.000 0.202 15 E C 1.723 178.327 176.600 0.007 0.000 1.019 15 E CA 1.607 58.051 56.400 0.073 0.000 0.819 15 E CB -0.402 29.360 29.700 0.104 0.000 0.739 15 E HN 0.459 nan 8.360 nan 0.000 0.458 16 L N -0.137 121.026 121.223 -0.100 0.000 2.017 16 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 16 L C 2.226 179.027 176.870 -0.115 0.000 1.073 16 L CA 1.988 56.755 54.840 -0.122 0.000 0.745 16 L CB -0.727 41.198 42.059 -0.224 0.000 0.894 16 L HN 0.360 nan 8.230 nan 0.000 0.432 17 C N -0.822 118.373 119.300 -0.175 0.000 2.432 17 C HA -0.055 4.405 4.460 -0.001 0.000 0.280 17 C C 2.650 177.437 174.990 -0.339 0.000 1.353 17 C CA 0.383 59.260 59.018 -0.236 0.000 1.766 17 C CB -1.441 26.150 27.740 -0.249 0.000 1.924 17 C HN 0.485 nan 8.230 nan 0.000 0.509 18 R N 0.227 120.556 120.500 -0.284 0.000 2.062 18 R HA -0.039 4.301 4.340 -0.001 0.000 0.231 18 R C 2.002 178.076 176.300 -0.377 0.000 1.136 18 R CA 1.463 57.321 56.100 -0.403 0.000 0.948 18 R CB -0.519 29.771 30.300 -0.017 0.000 0.845 18 R HN 0.391 nan 8.270 nan 0.000 0.430 19 F N 0.445 120.161 119.950 -0.390 0.000 2.202 19 F HA -0.182 4.344 4.527 -0.001 0.000 0.301 19 F C 2.218 177.888 175.800 -0.217 0.000 1.082 19 F CA 1.058 58.862 58.000 -0.326 0.000 1.313 19 F CB -0.277 38.655 39.000 -0.114 0.000 1.024 19 F HN -0.194 nan 8.300 nan 0.000 0.495 20 V N -0.431 119.492 119.914 0.014 0.000 2.453 20 V HA -0.245 3.874 4.120 -0.001 0.000 0.247 20 V C 2.372 178.488 176.094 0.037 0.000 1.048 20 V CA 1.145 63.467 62.300 0.036 0.000 1.049 20 V CB -0.599 31.219 31.823 -0.007 0.000 0.672 20 V HN 0.258 nan 8.190 nan 0.000 0.457 21 L N 0.045 121.199 121.223 -0.116 0.000 1.948 21 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 21 L C 2.848 179.677 176.870 -0.068 0.000 1.074 21 L CA 1.797 56.545 54.840 -0.154 0.000 0.753 21 L CB -0.961 40.780 42.059 -0.531 0.000 0.888 21 L HN 0.351 nan 8.230 nan 0.000 0.432 22 A N 0.296 123.071 122.820 -0.075 0.000 1.882 22 A HA -0.375 3.944 4.320 -0.001 0.000 0.220 22 A C 2.391 179.906 177.584 -0.114 0.000 1.253 22 A CA 2.690 54.667 52.037 -0.099 0.000 0.664 22 A CB -1.283 17.481 19.000 -0.393 0.000 0.838 22 A HN 0.529 nan 8.150 nan 0.000 0.460 23 A N -2.350 120.392 122.820 -0.130 0.000 2.148 23 A HA -0.248 4.071 4.320 -0.001 0.000 0.222 23 A C 1.911 179.465 177.584 -0.050 0.000 1.161 23 A CA 1.987 53.979 52.037 -0.074 0.000 0.662 23 A CB -0.787 18.207 19.000 -0.010 0.000 0.799 23 A HN 0.823 nan 8.150 nan 0.000 0.466 24 H N -1.097 117.834 119.070 -0.231 0.000 2.652 24 H HA 0.286 4.842 4.556 -0.001 0.000 0.274 24 H C 1.035 176.188 175.328 -0.292 0.000 1.021 24 H CA 0.729 56.554 56.048 -0.372 0.000 1.187 24 H CB -0.238 29.040 29.762 -0.808 0.000 1.505 24 H HN 0.547 nan 8.280 nan 0.000 0.530 25 G N 2.713 111.401 108.800 -0.186 0.000 2.374 25 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.289 25 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.289 25 G C -0.627 174.209 174.900 -0.108 0.000 1.004 25 G CA 0.357 45.375 45.100 -0.136 0.000 1.292 25 G HN 0.448 nan 8.290 nan 0.000 0.502 26 E N 0.192 120.381 120.200 -0.017 0.000 2.212 26 E HA 0.398 4.747 4.350 -0.001 0.000 0.268 26 E C -0.216 176.508 176.600 0.206 0.000 0.902 26 E CA -0.806 55.652 56.400 0.097 0.000 0.779 26 E CB 2.029 31.801 29.700 0.120 0.000 1.172 26 E HN 0.435 nan 8.360 nan 0.000 0.409 27 E N 3.122 123.448 120.200 0.210 0.000 2.197 27 E HA 0.377 4.727 4.350 -0.001 0.000 0.281 27 E C -1.196 175.601 176.600 0.327 0.000 0.995 27 E CA -0.408 56.076 56.400 0.139 0.000 0.808 27 E CB 0.520 30.258 29.700 0.063 0.000 1.093 27 E HN 0.397 nan 8.360 nan 0.000 0.394 28 F N -0.335 119.695 119.950 0.134 0.000 2.662 28 F HA 0.564 5.090 4.527 -0.001 0.000 0.312 28 F C -0.939 174.921 175.800 0.101 0.000 1.113 28 F CA -1.022 57.076 58.000 0.164 0.000 0.951 28 F CB 1.319 40.397 39.000 0.130 0.000 1.344 28 F HN 0.009 nan 8.300 nan 0.000 0.462 29 T N 0.773 115.490 114.554 0.272 0.000 2.770 29 T HA 0.227 4.577 4.350 -0.001 0.000 0.283 29 T C -0.961 173.841 174.700 0.170 0.000 0.988 29 T CA -0.550 61.613 62.100 0.105 0.000 0.957 29 T CB 1.095 70.006 68.868 0.072 0.000 0.930 29 T HN 0.570 nan 8.240 nan 0.000 0.443 30 D N 2.753 123.221 120.400 0.113 0.000 2.608 30 D HA 0.080 4.719 4.640 -0.001 0.000 0.224 30 D C 0.346 176.659 176.300 0.022 0.000 1.123 30 D CA -0.372 53.709 54.000 0.136 0.000 1.030 30 D CB 0.335 41.243 40.800 0.179 0.000 1.093 30 D HN 0.148 nan 8.370 nan 0.000 0.497 31 R N 1.262 121.711 120.500 -0.085 0.000 2.413 31 R HA 0.071 4.410 4.340 -0.001 0.000 0.333 31 R C -0.673 175.573 176.300 -0.090 0.000 1.074 31 R CA 0.004 55.999 56.100 -0.175 0.000 0.982 31 R CB -0.238 29.769 30.300 -0.489 0.000 0.981 31 R HN 0.008 nan 8.270 nan 0.000 0.452 32 V N 5.522 125.427 119.914 -0.015 0.000 2.530 32 V HA 0.207 4.327 4.120 -0.001 0.000 0.282 32 V C -0.105 175.999 176.094 0.017 0.000 1.048 32 V CA -0.388 61.918 62.300 0.010 0.000 0.997 32 V CB 1.646 33.484 31.823 0.025 0.000 0.987 32 V HN 0.387 nan 8.190 nan 0.000 0.477 33 V N 5.114 125.022 119.914 -0.009 0.000 2.409 33 V HA 0.419 4.539 4.120 -0.001 0.000 0.291 33 V C -0.007 176.143 176.094 0.093 0.000 1.020 33 V CA -0.860 61.461 62.300 0.035 0.000 0.848 33 V CB 1.714 33.525 31.823 -0.020 0.000 0.990 33 V HN 0.794 nan 8.190 nan 0.000 0.430 34 E N 3.541 123.830 120.200 0.149 0.000 2.331 34 E HA 0.279 4.629 4.350 -0.001 0.000 0.272 34 E C 0.611 177.371 176.600 0.267 0.000 1.036 34 E CA -0.493 56.010 56.400 0.171 0.000 0.864 34 E CB 1.648 31.416 29.700 0.114 0.000 1.035 34 E HN 0.575 nan 8.360 nan 0.000 0.408 35 M N 1.512 121.262 119.600 0.251 0.000 2.337 35 M HA -0.203 4.276 4.480 -0.001 0.000 0.261 35 M C 1.765 178.222 176.300 0.262 0.000 1.067 35 M CA 1.552 57.012 55.300 0.266 0.000 1.074 35 M CB -0.097 32.533 32.600 0.050 0.000 1.395 35 M HN 0.628 nan 8.290 nan 0.000 0.431 36 A N -0.580 122.352 122.820 0.188 0.000 2.072 36 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 36 A C 1.587 179.263 177.584 0.154 0.000 1.156 36 A CA 1.232 53.356 52.037 0.145 0.000 0.701 36 A CB -0.251 18.808 19.000 0.099 0.000 0.816 36 A HN 0.390 nan 8.150 nan 0.000 0.458 37 D N -1.535 118.981 120.400 0.193 0.000 2.346 37 D HA -0.087 4.552 4.640 -0.001 0.000 0.206 37 D C 1.552 177.980 176.300 0.212 0.000 1.001 37 D CA -0.060 54.041 54.000 0.168 0.000 0.871 37 D CB -0.447 40.441 40.800 0.148 0.000 0.943 37 D HN 0.725 nan 8.370 nan 0.000 0.518 38 W N 2.985 124.354 121.300 0.115 0.000 2.304 38 W HA -0.162 4.497 4.660 -0.002 0.000 0.315 38 W C -1.265 175.310 176.519 0.094 0.000 1.233 38 W CA 1.277 58.702 57.345 0.134 0.000 1.261 38 W CB -1.086 28.546 29.460 0.287 0.000 1.150 38 W HN 0.036 nan 8.180 nan 0.000 0.494 39 P HA -0.112 nan 4.420 nan 0.000 0.228 39 P C 0.743 177.913 177.300 -0.216 0.000 1.151 39 P CA 1.466 64.425 63.100 -0.234 0.000 0.770 39 P CB -0.318 31.341 31.700 -0.068 0.000 0.786 40 N N -0.612 118.000 118.700 -0.145 0.000 2.322 40 N HA 0.087 4.827 4.740 -0.001 0.000 0.181 40 N C 1.469 176.895 175.510 -0.139 0.000 1.088 40 N CA 0.541 53.529 53.050 -0.103 0.000 0.885 40 N CB 0.051 38.518 38.487 -0.033 0.000 1.013 40 N HN 0.292 nan 8.380 nan 0.000 0.472 41 L N -2.087 119.013 121.223 -0.205 0.000 2.664 41 L HA 0.381 4.720 4.340 -0.001 0.000 0.233 41 L C 1.990 178.567 176.870 -0.489 0.000 1.113 41 L CA -0.131 54.588 54.840 -0.201 0.000 0.896 41 L CB 0.036 42.103 42.059 0.014 0.000 1.163 41 L HN -0.228 nan 8.230 nan 0.000 0.497 42 K N 2.054 121.887 120.400 -0.946 0.000 1.987 42 K HA -0.160 4.160 4.320 -0.001 0.000 0.216 42 K C 2.075 178.412 176.600 -0.439 0.000 1.051 42 K CA 2.051 57.642 56.287 -1.161 0.000 0.942 42 K CB -0.212 31.671 32.500 -1.029 0.000 0.722 42 K HN 0.429 nan 8.250 nan 0.000 0.444 43 A N 0.366 123.007 122.820 -0.298 0.000 2.125 43 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 43 A C 1.768 179.293 177.584 -0.098 0.000 1.156 43 A CA 2.234 54.178 52.037 -0.154 0.000 0.671 43 A CB -0.421 18.502 19.000 -0.129 0.000 0.794 43 A HN 0.624 nan 8.150 nan 0.000 0.459 44 T N -5.049 109.444 114.554 -0.102 0.000 3.043 44 T HA 0.416 4.765 4.350 -0.001 0.000 0.272 44 T C 0.394 175.091 174.700 -0.005 0.000 0.990 44 T CA 0.105 62.179 62.100 -0.042 0.000 0.897 44 T CB -0.324 68.520 68.868 -0.040 0.000 1.111 44 T HN 0.177 nan 8.240 nan 0.000 0.529 45 M N 3.083 122.681 119.600 -0.004 0.000 2.219 45 M HA 0.384 4.863 4.480 -0.001 0.000 0.353 45 M C -0.374 176.004 176.300 0.131 0.000 1.304 45 M CA -1.482 53.875 55.300 0.096 0.000 1.115 45 M CB 0.075 32.817 32.600 0.236 0.000 1.664 45 M HN 0.311 nan 8.290 nan 0.000 0.459 46 Y N 5.854 126.162 120.300 0.014 0.000 2.729 46 Y HA 0.199 4.749 4.550 -0.001 0.000 0.331 46 Y C 0.931 176.859 175.900 0.047 0.000 1.208 46 Y CA 1.416 59.523 58.100 0.012 0.000 1.521 46 Y CB 0.192 38.645 38.460 -0.010 0.000 1.233 46 Y HN 1.102 nan 8.280 nan 0.000 0.539 47 S N 1.762 117.236 115.700 -0.376 0.000 2.765 47 S HA -0.333 4.136 4.470 -0.001 0.000 0.266 47 S C 0.280 174.842 174.600 -0.063 0.000 1.302 47 S CA 1.139 59.137 58.200 -0.337 0.000 1.274 47 S CB -2.719 60.235 63.200 -0.409 0.000 1.559 47 S HN 1.159 nan 8.310 nan 0.000 0.658 48 N N 0.325 119.048 118.700 0.037 0.000 2.661 48 N HA -0.096 4.644 4.740 -0.001 0.000 0.249 48 N C -0.006 175.720 175.510 0.360 0.000 1.142 48 N CA 1.303 54.440 53.050 0.144 0.000 0.727 48 N CB -1.434 37.085 38.487 0.054 0.000 1.099 48 N HN 1.666 nan 8.380 nan 0.000 0.558 49 A N -0.734 122.272 122.820 0.311 0.000 2.588 49 A HA 0.878 5.197 4.320 -0.001 0.000 0.290 49 A C -1.120 176.529 177.584 0.109 0.000 1.136 49 A CA -0.734 51.452 52.037 0.248 0.000 0.681 49 A CB 1.371 20.454 19.000 0.139 0.000 1.282 49 A HN 0.050 nan 8.150 nan 0.000 0.421 50 M N 1.396 120.990 119.600 -0.011 0.000 2.550 50 M HA 0.474 4.954 4.480 -0.001 0.000 0.292 50 M C -2.637 173.690 176.300 0.044 0.000 1.221 50 M CA -1.649 53.642 55.300 -0.014 0.000 0.873 50 M CB 2.554 35.032 32.600 -0.202 0.000 1.727 50 M HN 0.570 nan 8.290 nan 0.000 0.459 51 P HA 0.336 nan 4.420 nan 0.000 0.279 51 P C -1.279 176.012 177.300 -0.015 0.000 1.239 51 P CA -0.363 62.655 63.100 -0.137 0.000 0.789 51 P CB 0.901 32.358 31.700 -0.405 0.000 0.933 52 V N 3.726 123.681 119.914 0.068 0.000 2.495 52 V HA 0.305 4.425 4.120 -0.001 0.000 0.298 52 V C 0.101 176.267 176.094 0.120 0.000 1.031 52 V CA -0.794 61.579 62.300 0.123 0.000 0.871 52 V CB 1.585 33.506 31.823 0.164 0.000 0.988 52 V HN 0.436 nan 8.190 nan 0.000 0.432 53 L N 4.024 125.294 121.223 0.079 0.000 2.282 53 L HA 0.606 4.945 4.340 -0.001 0.000 0.288 53 L C -0.324 176.588 176.870 0.069 0.000 1.033 53 L CA 0.261 55.149 54.840 0.080 0.000 0.807 53 L CB 1.399 43.481 42.059 0.039 0.000 1.209 53 L HN 0.729 nan 8.230 nan 0.000 0.423 54 D N 6.206 126.676 120.400 0.116 0.000 2.349 54 D HA 0.300 4.939 4.640 -0.001 0.000 0.232 54 D C -0.931 175.418 176.300 0.082 0.000 1.071 54 D CA -0.228 53.813 54.000 0.068 0.000 0.832 54 D CB 0.904 41.763 40.800 0.099 0.000 1.086 54 D HN 0.487 nan 8.370 nan 0.000 0.504 55 I N 3.144 123.730 120.570 0.026 0.000 2.354 55 I HA 0.088 4.258 4.170 -0.001 0.000 0.286 55 I C -0.112 175.959 176.117 -0.077 0.000 1.007 55 I CA -0.752 60.526 61.300 -0.037 0.000 1.167 55 I CB 1.281 39.299 38.000 0.029 0.000 1.320 55 I HN 0.231 nan 8.210 nan 0.000 0.458 56 D N 6.043 126.380 120.400 -0.104 0.000 2.755 56 D HA -0.219 4.421 4.640 -0.001 0.000 0.227 56 D C 1.235 177.502 176.300 -0.054 0.000 1.211 56 D CA 1.643 55.598 54.000 -0.075 0.000 0.663 56 D CB -0.707 40.046 40.800 -0.080 0.000 0.983 56 D HN 1.141 nan 8.370 nan 0.000 0.407 57 G N -0.971 107.801 108.800 -0.047 0.000 2.253 57 G HA2 -0.323 3.637 3.960 -0.001 0.000 0.251 57 G HA3 -0.323 3.637 3.960 -0.001 0.000 0.251 57 G C 0.549 175.396 174.900 -0.088 0.000 0.998 57 G CA 0.448 45.515 45.100 -0.055 0.000 0.621 57 G HN 0.535 nan 8.290 nan 0.000 0.524 58 T N 3.624 118.120 114.554 -0.096 0.000 2.723 58 T HA 0.494 4.843 4.350 -0.001 0.000 0.297 58 T C 0.199 174.793 174.700 -0.178 0.000 0.925 58 T CA -0.184 61.831 62.100 -0.142 0.000 1.030 58 T CB 1.310 70.108 68.868 -0.116 0.000 0.905 58 T HN 0.155 nan 8.240 nan 0.000 0.502 59 K N 4.224 124.440 120.400 -0.307 0.000 2.276 59 K HA 0.460 4.779 4.320 -0.001 0.000 0.283 59 K C -0.160 176.179 176.600 -0.435 0.000 1.044 59 K CA -0.079 55.963 56.287 -0.408 0.000 0.944 59 K CB 1.176 33.213 32.500 -0.772 0.000 1.012 59 K HN 0.602 nan 8.250 nan 0.000 0.472 60 M N 1.310 120.829 119.600 -0.134 0.000 2.327 60 M HA 0.199 4.678 4.480 -0.001 0.000 0.298 60 M C -0.029 176.380 176.300 0.182 0.000 1.065 60 M CA -0.725 54.592 55.300 0.027 0.000 0.916 60 M CB 2.246 34.807 32.600 -0.065 0.000 1.630 60 M HN 0.617 nan 8.290 nan 0.000 0.442 61 S N 1.639 117.493 115.700 0.257 0.000 2.747 61 S HA 0.684 5.153 4.470 -0.001 0.000 0.300 61 S C -0.753 173.864 174.600 0.028 0.000 1.121 61 S CA -0.622 57.653 58.200 0.125 0.000 0.995 61 S CB 1.656 64.876 63.200 0.035 0.000 1.113 61 S HN 0.710 nan 8.310 nan 0.000 0.547 62 Q N 0.284 120.079 119.800 -0.009 0.000 2.584 62 Q HA -0.113 4.227 4.340 -0.001 0.000 0.235 62 Q C 1.027 176.992 176.000 -0.060 0.000 1.360 62 Q CA 0.704 56.488 55.803 -0.031 0.000 0.626 62 Q CB -1.794 26.930 28.738 -0.023 0.000 0.753 62 Q HN 1.062 nan 8.270 nan 0.000 0.316 63 S N 1.793 117.443 115.700 -0.084 0.000 2.359 63 S HA -0.215 4.255 4.470 -0.001 0.000 0.223 63 S C 1.678 176.195 174.600 -0.139 0.000 1.039 63 S CA 1.531 59.653 58.200 -0.130 0.000 1.042 63 S CB -0.081 63.028 63.200 -0.151 0.000 0.915 63 S HN 0.632 nan 8.310 nan 0.000 0.439 64 M N 1.135 120.662 119.600 -0.122 0.000 2.229 64 M HA -0.006 4.474 4.480 -0.001 0.000 0.264 64 M C 2.479 178.712 176.300 -0.112 0.000 1.063 64 M CA 0.770 55.987 55.300 -0.140 0.000 1.114 64 M CB -1.850 30.686 32.600 -0.108 0.000 1.387 64 M HN 0.468 nan 8.290 nan 0.000 0.420 65 C N 0.210 119.462 119.300 -0.080 0.000 2.476 65 C HA -0.070 4.389 4.460 -0.001 0.000 0.278 65 C C 2.813 177.766 174.990 -0.062 0.000 1.274 65 C CA 0.249 59.231 59.018 -0.059 0.000 1.713 65 C CB -0.947 26.768 27.740 -0.042 0.000 2.039 65 C HN 0.464 nan 8.230 nan 0.000 0.484 66 I N 1.964 122.487 120.570 -0.078 0.000 2.163 66 I HA -0.241 3.929 4.170 -0.001 0.000 0.243 66 I C 2.749 178.807 176.117 -0.099 0.000 1.085 66 I CA 1.865 63.116 61.300 -0.081 0.000 1.347 66 I CB -0.571 37.372 38.000 -0.096 0.000 1.044 66 I HN 0.273 nan 8.210 nan 0.000 0.408 67 A N 0.137 122.872 122.820 -0.142 0.000 2.070 67 A HA -0.179 4.140 4.320 -0.001 0.000 0.220 67 A C 2.398 179.884 177.584 -0.163 0.000 1.159 67 A CA 1.430 53.362 52.037 -0.174 0.000 0.656 67 A CB -0.525 18.346 19.000 -0.215 0.000 0.800 67 A HN 0.342 nan 8.150 nan 0.000 0.453 68 R N -2.254 118.173 120.500 -0.123 0.000 2.140 68 R HA -0.006 4.333 4.340 -0.001 0.000 0.213 68 R C 2.119 178.356 176.300 -0.106 0.000 1.059 68 R CA 1.090 57.124 56.100 -0.110 0.000 1.000 68 R CB -0.289 29.962 30.300 -0.082 0.000 0.910 68 R HN 0.817 nan 8.270 nan 0.000 0.455 69 H N 0.531 119.495 119.070 -0.177 0.000 2.276 69 H HA -0.095 4.460 4.556 -0.001 0.000 0.301 69 H C 1.753 176.895 175.328 -0.310 0.000 1.073 69 H CA 1.565 57.498 56.048 -0.190 0.000 1.311 69 H CB -0.109 29.562 29.762 -0.152 0.000 1.379 69 H HN -0.034 nan 8.280 nan 0.000 0.494 70 L N 0.837 121.858 121.223 -0.337 0.000 2.043 70 L HA -0.172 4.168 4.340 -0.001 0.000 0.212 70 L C 2.737 179.099 176.870 -0.848 0.000 1.075 70 L CA 1.973 56.364 54.840 -0.749 0.000 0.752 70 L CB -1.620 40.133 42.059 -0.510 0.000 0.891 70 L HN 0.566 nan 8.230 nan 0.000 0.432 71 A N -0.647 121.915 122.820 -0.431 0.000 1.883 71 A HA -0.286 4.033 4.320 -0.001 0.000 0.217 71 A C 2.517 179.940 177.584 -0.267 0.000 1.186 71 A CA 2.007 53.886 52.037 -0.265 0.000 0.624 71 A CB -0.625 18.276 19.000 -0.166 0.000 0.822 71 A HN 0.439 nan 8.150 nan 0.000 0.444 72 R N -0.542 119.787 120.500 -0.285 0.000 2.105 72 R HA -0.158 4.181 4.340 -0.001 0.000 0.239 72 R C 1.646 177.789 176.300 -0.262 0.000 1.135 72 R CA 1.788 57.748 56.100 -0.233 0.000 0.967 72 R CB -0.195 29.979 30.300 -0.211 0.000 0.861 72 R HN 0.460 nan 8.270 nan 0.000 0.442 73 E N -0.423 119.519 120.200 -0.430 0.000 2.299 73 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 73 E C 1.154 177.658 176.600 -0.160 0.000 0.998 73 E CA 0.643 56.821 56.400 -0.369 0.000 0.851 73 E CB 0.154 29.502 29.700 -0.587 0.000 0.795 73 E HN 0.378 nan 8.360 nan 0.000 0.492 74 F N -0.301 119.471 119.950 -0.295 0.000 2.721 74 F HA 0.322 4.849 4.527 -0.001 0.000 0.301 74 F C 1.640 177.325 175.800 -0.191 0.000 1.096 74 F CA 0.231 57.989 58.000 -0.403 0.000 1.308 74 F CB 0.024 38.619 39.000 -0.675 0.000 1.086 74 F HN 0.027 nan 8.300 nan 0.000 0.587 75 G N 0.806 109.615 108.800 0.015 0.000 2.136 75 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.242 75 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.242 75 G C 0.681 175.578 174.900 -0.006 0.000 0.989 75 G CA 0.271 45.375 45.100 0.007 0.000 0.682 75 G HN 0.394 nan 8.290 nan 0.000 0.522 76 L N 0.915 122.130 121.223 -0.013 0.000 2.685 76 L HA 0.272 4.611 4.340 -0.001 0.000 0.233 76 L C 1.798 178.639 176.870 -0.048 0.000 1.173 76 L CA 0.602 55.427 54.840 -0.025 0.000 0.961 76 L CB 0.204 42.268 42.059 0.008 0.000 1.217 76 L HN 0.370 nan 8.230 nan 0.000 0.478 77 D N -0.907 119.461 120.400 -0.054 0.000 2.423 77 D HA 0.185 4.824 4.640 -0.001 0.000 0.208 77 D C 0.796 177.073 176.300 -0.040 0.000 1.068 77 D CA 0.456 54.422 54.000 -0.058 0.000 0.860 77 D CB 0.813 41.569 40.800 -0.073 0.000 0.992 77 D HN 0.063 nan 8.370 nan 0.000 0.504 78 G N 0.410 109.193 108.800 -0.028 0.000 2.742 78 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.686 78 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.686 78 G C 0.005 174.902 174.900 -0.005 0.000 1.220 78 G CA -0.230 44.863 45.100 -0.011 0.000 0.783 78 G HN 0.055 nan 8.290 nan 0.000 0.646 79 K N -0.522 119.880 120.400 0.004 0.000 1.991 79 K HA 0.087 4.407 4.320 -0.001 0.000 0.208 79 K C 1.960 178.566 176.600 0.011 0.000 1.038 79 K CA 1.697 57.987 56.287 0.006 0.000 0.943 79 K CB -0.264 32.242 32.500 0.010 0.000 0.736 79 K HN 0.889 nan 8.250 nan 0.000 0.440 80 T N -1.228 113.337 114.554 0.019 0.000 2.922 80 T HA 0.125 4.475 4.350 -0.001 0.000 0.285 80 T C 1.097 175.817 174.700 0.034 0.000 1.005 80 T CA -0.525 61.589 62.100 0.024 0.000 1.061 80 T CB 1.748 70.633 68.868 0.028 0.000 1.007 80 T HN 0.112 nan 8.240 nan 0.000 0.502 81 S N 1.997 117.718 115.700 0.035 0.000 2.380 81 S HA -0.147 4.322 4.470 -0.001 0.000 0.229 81 S C 1.852 176.504 174.600 0.087 0.000 1.043 81 S CA 0.760 58.989 58.200 0.049 0.000 1.038 81 S CB -0.647 62.576 63.200 0.038 0.000 0.872 81 S HN 0.645 nan 8.310 nan 0.000 0.456 82 L N 1.471 122.745 121.223 0.085 0.000 2.275 82 L HA -0.007 4.332 4.340 -0.001 0.000 0.215 82 L C 2.110 179.072 176.870 0.154 0.000 1.119 82 L CA 1.623 56.544 54.840 0.136 0.000 0.790 82 L CB -0.631 41.483 42.059 0.093 0.000 0.919 82 L HN 0.441 nan 8.230 nan 0.000 0.443 83 E N -0.415 119.838 120.200 0.088 0.000 2.170 83 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 83 E C 1.907 178.518 176.600 0.018 0.000 0.981 83 E CA 0.489 56.919 56.400 0.051 0.000 0.830 83 E CB 0.216 29.938 29.700 0.036 0.000 0.775 83 E HN 0.503 nan 8.360 nan 0.000 0.470 84 K N 0.317 120.735 120.400 0.031 0.000 2.148 84 K HA -0.154 4.166 4.320 -0.001 0.000 0.204 84 K C 2.043 178.645 176.600 0.003 0.000 1.050 84 K CA 1.039 57.330 56.287 0.007 0.000 0.942 84 K CB -0.179 32.331 32.500 0.017 0.000 0.724 84 K HN 0.133 nan 8.250 nan 0.000 0.446 85 Y N 1.943 122.239 120.300 -0.006 0.000 2.109 85 Y HA -0.168 4.382 4.550 -0.001 0.000 0.285 85 Y C 2.344 178.242 175.900 -0.004 0.000 1.131 85 Y CA 1.351 59.449 58.100 -0.003 0.000 1.121 85 Y CB -0.229 38.234 38.460 0.005 0.000 0.987 85 Y HN -0.227 nan 8.280 nan 0.000 0.495 86 R N 0.272 120.554 120.500 -0.363 0.000 2.096 86 R HA -0.146 4.193 4.340 -0.001 0.000 0.240 86 R C 2.314 178.442 176.300 -0.287 0.000 1.139 86 R CA 1.807 57.703 56.100 -0.341 0.000 0.952 86 R CB -1.088 29.191 30.300 -0.036 0.000 0.854 86 R HN 0.399 nan 8.270 nan 0.000 0.436 87 V N 1.018 120.825 119.914 -0.177 0.000 2.392 87 V HA -0.271 3.849 4.120 -0.001 0.000 0.249 87 V C 1.944 177.917 176.094 -0.202 0.000 1.059 87 V CA 2.207 64.417 62.300 -0.150 0.000 1.051 87 V CB -0.569 31.202 31.823 -0.086 0.000 0.658 87 V HN 0.415 nan 8.190 nan 0.000 0.455 88 D N -0.141 120.116 120.400 -0.239 0.000 2.097 88 D HA -0.205 4.434 4.640 -0.001 0.000 0.195 88 D C 2.268 178.417 176.300 -0.250 0.000 0.989 88 D CA 1.616 55.483 54.000 -0.220 0.000 0.827 88 D CB -0.113 40.580 40.800 -0.179 0.000 0.966 88 D HN 0.565 nan 8.370 nan 0.000 0.456 89 E N -0.304 119.655 120.200 -0.402 0.000 2.110 89 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 89 E C 2.405 178.898 176.600 -0.178 0.000 0.988 89 E CA 0.712 56.936 56.400 -0.294 0.000 0.804 89 E CB -0.075 29.362 29.700 -0.439 0.000 0.745 89 E HN 0.354 nan 8.360 nan 0.000 0.458 90 I N 0.501 120.913 120.570 -0.263 0.000 2.193 90 I HA -0.228 3.941 4.170 -0.001 0.000 0.240 90 I C 2.497 178.467 176.117 -0.246 0.000 1.084 90 I CA 1.394 62.486 61.300 -0.348 0.000 1.365 90 I CB -0.341 37.274 38.000 -0.641 0.000 1.064 90 I HN 0.094 nan 8.210 nan 0.000 0.410 91 T N 0.018 114.468 114.554 -0.172 0.000 2.684 91 T HA -0.181 4.168 4.350 -0.001 0.000 0.267 91 T C 1.841 176.574 174.700 0.056 0.000 1.036 91 T CA 1.246 63.333 62.100 -0.021 0.000 1.148 91 T CB -0.230 68.583 68.868 -0.092 0.000 0.863 91 T HN 0.230 nan 8.240 nan 0.000 0.436 92 E N 0.763 120.951 120.200 -0.020 0.000 2.153 92 E HA -0.068 4.281 4.350 -0.001 0.000 0.194 92 E C 2.440 179.067 176.600 0.046 0.000 0.988 92 E CA 1.027 57.436 56.400 0.015 0.000 0.811 92 E CB -0.521 29.177 29.700 -0.003 0.000 0.746 92 E HN 0.484 nan 8.360 nan 0.000 0.466 93 T N 1.036 115.606 114.554 0.027 0.000 2.857 93 T HA -0.005 4.344 4.350 -0.001 0.000 0.266 93 T C 2.099 176.832 174.700 0.054 0.000 1.048 93 T CA 0.484 62.620 62.100 0.061 0.000 1.139 93 T CB -0.059 68.875 68.868 0.110 0.000 0.874 93 T HN 0.080 nan 8.240 nan 0.000 0.455 94 L N 0.832 122.066 121.223 0.019 0.000 2.093 94 L HA -0.058 4.282 4.340 -0.001 0.000 0.208 94 L C 2.777 179.663 176.870 0.026 0.000 1.085 94 L CA 0.981 55.807 54.840 -0.023 0.000 0.755 94 L CB -0.385 41.605 42.059 -0.115 0.000 0.904 94 L HN 0.173 nan 8.230 nan 0.000 0.435 95 Q N 0.070 119.954 119.800 0.139 0.000 2.291 95 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 95 Q C 1.524 177.657 176.000 0.222 0.000 0.976 95 Q CA 1.440 57.393 55.803 0.251 0.000 0.875 95 Q CB -0.075 28.818 28.738 0.258 0.000 0.927 95 Q HN 0.444 nan 8.270 nan 0.000 0.450 96 D N -0.686 119.799 120.400 0.143 0.000 2.162 96 D HA -0.048 4.591 4.640 -0.001 0.000 0.203 96 D C 1.771 178.142 176.300 0.118 0.000 0.967 96 D CA 0.792 54.859 54.000 0.113 0.000 0.840 96 D CB -0.034 40.811 40.800 0.074 0.000 0.972 96 D HN 0.350 nan 8.370 nan 0.000 0.482 97 I N 0.724 121.367 120.570 0.123 0.000 2.076 97 I HA -0.281 3.888 4.170 -0.001 0.000 0.237 97 I C 2.368 178.581 176.117 0.160 0.000 1.059 97 I CA 0.973 62.359 61.300 0.143 0.000 1.317 97 I CB -0.453 37.615 38.000 0.115 0.000 1.037 97 I HN -0.110 nan 8.210 nan 0.000 0.398 98 F N 2.575 122.544 119.950 0.033 0.000 2.032 98 F HA -0.371 4.157 4.527 0.001 0.000 0.297 98 F C 2.470 178.291 175.800 0.036 0.000 1.125 98 F CA 2.198 60.210 58.000 0.020 0.000 1.202 98 F CB -0.621 38.382 39.000 0.005 0.000 0.958 98 F HN 0.099 nan 8.300 nan 0.000 0.491 99 N N 0.725 119.467 118.700 0.070 0.000 2.091 99 N HA -0.218 4.521 4.740 -0.001 0.000 0.193 99 N C 1.433 176.871 175.510 -0.120 0.000 1.021 99 N CA 1.810 54.843 53.050 -0.029 0.000 0.862 99 N CB -0.785 37.764 38.487 0.104 0.000 1.018 99 N HN 0.446 nan 8.380 nan 0.000 0.429 100 D N -0.130 120.239 120.400 -0.050 0.000 2.264 100 D HA -0.044 4.595 4.640 -0.001 0.000 0.208 100 D C 1.791 177.959 176.300 -0.220 0.000 0.966 100 D CA 0.229 54.215 54.000 -0.023 0.000 0.864 100 D CB 0.062 40.965 40.800 0.171 0.000 0.933 100 D HN 0.052 nan 8.370 nan 0.000 0.499 101 V N 0.044 119.722 119.914 -0.393 0.000 2.878 101 V HA -0.098 4.021 4.120 -0.001 0.000 0.250 101 V C 2.206 177.981 176.094 -0.531 0.000 1.075 101 V CA 0.558 62.468 62.300 -0.651 0.000 1.096 101 V CB 0.381 31.801 31.823 -0.672 0.000 0.724 101 V HN -0.025 nan 8.190 nan 0.000 0.467 102 V N 0.081 119.716 119.914 -0.466 0.000 2.427 102 V HA -0.222 3.898 4.120 -0.001 0.000 0.248 102 V C 2.410 178.446 176.094 -0.097 0.000 1.051 102 V CA 1.987 64.128 62.300 -0.265 0.000 1.048 102 V CB -0.739 30.949 31.823 -0.225 0.000 0.666 102 V HN 0.521 nan 8.190 nan 0.000 0.456 103 K N 0.095 120.424 120.400 -0.119 0.000 2.063 103 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 103 K C 2.022 178.566 176.600 -0.093 0.000 1.048 103 K CA 1.726 57.981 56.287 -0.054 0.000 0.928 103 K CB -0.341 32.126 32.500 -0.055 0.000 0.713 103 K HN 0.430 nan 8.250 nan 0.000 0.442 104 I N 1.414 121.862 120.570 -0.203 0.000 2.110 104 I HA -0.280 3.889 4.170 -0.001 0.000 0.236 104 I C 2.105 178.082 176.117 -0.233 0.000 1.068 104 I CA 1.088 62.256 61.300 -0.221 0.000 1.333 104 I CB -0.430 37.357 38.000 -0.355 0.000 1.054 104 I HN 0.042 nan 8.210 nan 0.000 0.402 105 K N 1.324 121.500 120.400 -0.374 0.000 2.059 105 K HA -0.157 4.162 4.320 -0.001 0.000 0.212 105 K C 1.300 177.556 176.600 -0.575 0.000 1.050 105 K CA 1.719 57.663 56.287 -0.573 0.000 0.927 105 K CB -0.889 31.096 32.500 -0.859 0.000 0.714 105 K HN 0.279 nan 8.250 nan 0.000 0.447 106 F N 0.770 120.625 119.950 -0.159 0.000 2.974 106 F HA 0.317 4.843 4.527 -0.002 0.000 0.292 106 F C 0.768 176.516 175.800 -0.086 0.000 1.209 106 F CA -0.687 57.245 58.000 -0.113 0.000 1.366 106 F CB -0.295 38.648 39.000 -0.095 0.000 1.033 106 F HN -0.115 nan 8.300 nan 0.000 0.516 107 A N 0.257 123.085 122.820 0.014 0.000 2.282 107 A HA 0.855 5.175 4.320 -0.001 0.000 0.324 107 A C -2.614 174.971 177.584 0.001 0.000 1.119 107 A CA -1.886 50.154 52.037 0.005 0.000 0.880 107 A CB 0.498 19.479 19.000 -0.031 0.000 1.294 107 A HN 0.010 nan 8.150 nan 0.000 0.493 108 P HA 0.197 nan 4.420 nan 0.000 0.287 108 P C 0.638 177.932 177.300 -0.011 0.000 1.281 108 P CA -0.371 62.729 63.100 -0.001 0.000 0.781 108 P CB 1.157 32.858 31.700 0.002 0.000 0.903 109 E N 3.770 123.962 120.200 -0.014 0.000 2.072 109 E HA -0.343 4.007 4.350 -0.001 0.000 0.218 109 E C 1.671 178.262 176.600 -0.015 0.000 1.051 109 E CA 2.589 58.978 56.400 -0.019 0.000 0.880 109 E CB -0.570 29.119 29.700 -0.019 0.000 0.783 109 E HN 0.459 nan 8.360 nan 0.000 0.473 110 A N 1.151 123.965 122.820 -0.010 0.000 1.892 110 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 110 A C 2.277 179.856 177.584 -0.008 0.000 1.188 110 A CA 2.589 54.621 52.037 -0.008 0.000 0.631 110 A CB -0.784 18.213 19.000 -0.005 0.000 0.822 110 A HN 0.404 nan 8.150 nan 0.000 0.447 111 A N -0.708 122.107 122.820 -0.007 0.000 2.250 111 A HA 0.118 4.438 4.320 -0.001 0.000 0.208 111 A C 1.600 179.178 177.584 -0.010 0.000 1.254 111 A CA 0.960 52.993 52.037 -0.007 0.000 0.858 111 A CB -0.465 18.532 19.000 -0.004 0.000 0.820 111 A HN 0.650 nan 8.150 nan 0.000 0.484 112 K N -0.586 119.805 120.400 -0.015 0.000 2.284 112 K HA 0.015 4.334 4.320 -0.001 0.000 0.198 112 K C 1.706 178.300 176.600 -0.010 0.000 1.048 112 K CA 0.726 57.000 56.287 -0.021 0.000 0.987 112 K CB 0.075 32.555 32.500 -0.034 0.000 0.800 112 K HN 0.597 nan 8.250 nan 0.000 0.486 113 E N 1.792 121.991 120.200 -0.002 0.000 2.070 113 E HA -0.262 4.087 4.350 -0.001 0.000 0.197 113 E C 1.998 178.606 176.600 0.013 0.000 1.004 113 E CA 1.430 57.835 56.400 0.008 0.000 0.805 113 E CB -0.073 29.630 29.700 0.006 0.000 0.744 113 E HN 0.326 nan 8.360 nan 0.000 0.451 114 A N 0.433 123.257 122.820 0.006 0.000 1.851 114 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 114 A C 2.452 180.044 177.584 0.012 0.000 1.195 114 A CA 1.919 53.961 52.037 0.008 0.000 0.622 114 A CB -0.930 18.072 19.000 0.003 0.000 0.831 114 A HN 0.241 nan 8.150 nan 0.000 0.444 115 V N -0.049 119.867 119.914 0.004 0.000 2.343 115 V HA -0.291 3.829 4.120 -0.001 0.000 0.247 115 V C 2.714 178.821 176.094 0.022 0.000 1.051 115 V CA 2.323 64.624 62.300 0.001 0.000 1.036 115 V CB -0.917 30.893 31.823 -0.022 0.000 0.654 115 V HN 0.688 nan 8.190 nan 0.000 0.451 116 Q N 1.363 121.175 119.800 0.021 0.000 2.133 116 Q HA -0.301 4.038 4.340 -0.001 0.000 0.208 116 Q C 2.224 178.298 176.000 0.123 0.000 0.991 116 Q CA 2.659 58.506 55.803 0.073 0.000 0.867 116 Q CB -0.482 28.299 28.738 0.072 0.000 0.911 116 Q HN 0.893 nan 8.270 nan 0.000 0.417 117 Q N -1.089 118.751 119.800 0.067 0.000 2.172 117 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 117 Q C 1.705 177.727 176.000 0.037 0.000 0.964 117 Q CA 1.473 57.304 55.803 0.047 0.000 0.855 117 Q CB -0.477 28.276 28.738 0.024 0.000 0.918 117 Q HN 0.340 nan 8.270 nan 0.000 0.444 118 N N 0.204 118.930 118.700 0.044 0.000 2.223 118 N HA -0.233 4.507 4.740 -0.001 0.000 0.185 118 N C 1.457 176.997 175.510 0.049 0.000 1.016 118 N CA 1.256 54.325 53.050 0.032 0.000 0.863 118 N CB -0.307 38.194 38.487 0.024 0.000 0.983 118 N HN 0.502 nan 8.380 nan 0.000 0.429 119 Y N 1.802 122.070 120.300 -0.053 0.000 2.070 119 Y HA -0.141 4.408 4.550 -0.002 0.000 0.279 119 Y C 2.018 177.892 175.900 -0.043 0.000 1.134 119 Y CA 2.115 60.175 58.100 -0.067 0.000 1.113 119 Y CB -0.592 37.798 38.460 -0.117 0.000 0.981 119 Y HN 0.138 nan 8.280 nan 0.000 0.487 120 E N 0.766 120.817 120.200 -0.249 0.000 2.097 120 E HA -0.247 4.102 4.350 -0.001 0.000 0.196 120 E C 2.059 178.532 176.600 -0.212 0.000 1.000 120 E CA 1.738 57.960 56.400 -0.296 0.000 0.804 120 E CB -0.411 29.235 29.700 -0.089 0.000 0.740 120 E HN 0.584 nan 8.360 nan 0.000 0.454 121 K N 0.880 121.208 120.400 -0.120 0.000 2.026 121 K HA -0.078 4.242 4.320 -0.001 0.000 0.208 121 K C 2.534 179.072 176.600 -0.103 0.000 1.048 121 K CA 1.267 57.502 56.287 -0.086 0.000 0.929 121 K CB -0.183 32.288 32.500 -0.050 0.000 0.713 121 K HN -0.014 nan 8.250 nan 0.000 0.439 122 S N 1.259 116.889 115.700 -0.116 0.000 2.354 122 S HA -0.193 4.276 4.470 -0.001 0.000 0.219 122 S C 2.362 176.884 174.600 -0.130 0.000 1.035 122 S CA 1.369 59.508 58.200 -0.102 0.000 1.037 122 S CB -0.623 62.535 63.200 -0.071 0.000 0.956 122 S HN 0.355 nan 8.310 nan 0.000 0.428 123 C N 1.848 120.998 119.300 -0.249 0.000 2.349 123 C HA -0.169 4.290 4.460 -0.001 0.000 0.274 123 C C 2.739 177.656 174.990 -0.121 0.000 1.178 123 C CA 1.253 60.136 59.018 -0.226 0.000 1.769 123 C CB -1.111 26.381 27.740 -0.414 0.000 2.047 123 C HN 0.638 nan 8.230 nan 0.000 0.448 124 K N 0.123 120.442 120.400 -0.134 0.000 2.173 124 K HA -0.256 4.063 4.320 -0.001 0.000 0.207 124 K C 2.318 178.897 176.600 -0.034 0.000 1.046 124 K CA 1.747 57.989 56.287 -0.074 0.000 0.929 124 K CB -0.248 32.208 32.500 -0.072 0.000 0.720 124 K HN 0.511 nan 8.250 nan 0.000 0.453 125 R N 0.073 120.552 120.500 -0.036 0.000 2.075 125 R HA 0.049 4.389 4.340 -0.001 0.000 0.220 125 R C 2.412 178.737 176.300 0.042 0.000 1.118 125 R CA 0.611 56.702 56.100 -0.016 0.000 0.986 125 R CB -0.034 30.234 30.300 -0.053 0.000 0.884 125 R HN 0.163 nan 8.270 nan 0.000 0.439 126 L N 0.339 121.588 121.223 0.045 0.000 2.072 126 L HA -0.019 4.321 4.340 -0.001 0.000 0.205 126 L C 2.662 179.630 176.870 0.165 0.000 1.079 126 L CA 1.045 55.966 54.840 0.135 0.000 0.752 126 L CB -0.508 41.594 42.059 0.071 0.000 0.906 126 L HN 0.292 nan 8.230 nan 0.000 0.436 127 A N 0.928 123.800 122.820 0.085 0.000 1.851 127 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 127 A C -0.055 177.583 177.584 0.090 0.000 1.195 127 A CA 1.910 53.990 52.037 0.072 0.000 0.622 127 A CB -1.988 17.029 19.000 0.029 0.000 0.831 127 A HN 0.261 nan 8.150 nan 0.000 0.444 128 P HA -0.188 nan 4.420 nan 0.000 0.216 128 P C 1.510 178.892 177.300 0.137 0.000 1.153 128 P CA 1.314 64.470 63.100 0.093 0.000 0.858 128 P CB -0.233 31.519 31.700 0.086 0.000 0.789 129 F N 0.480 120.448 119.950 0.030 0.000 2.026 129 F HA -0.195 4.332 4.527 -0.001 0.000 0.296 129 F C 2.038 177.883 175.800 0.076 0.000 1.133 129 F CA 1.500 59.525 58.000 0.041 0.000 1.188 129 F CB -1.183 37.832 39.000 0.026 0.000 0.968 129 F HN -0.278 nan 8.300 nan 0.000 0.476 130 L N 0.631 121.828 121.223 -0.044 0.000 2.043 130 L HA -0.227 4.112 4.340 -0.001 0.000 0.212 130 L C 2.470 179.384 176.870 0.073 0.000 1.075 130 L CA 1.923 56.749 54.840 -0.024 0.000 0.752 130 L CB -1.825 40.309 42.059 0.124 0.000 0.891 130 L HN 0.251 nan 8.230 nan 0.000 0.432 131 E N -0.054 120.170 120.200 0.041 0.000 2.097 131 E HA -0.173 4.176 4.350 -0.001 0.000 0.196 131 E C 2.195 178.776 176.600 -0.032 0.000 1.000 131 E CA 1.488 57.887 56.400 -0.002 0.000 0.804 131 E CB -0.617 29.088 29.700 0.007 0.000 0.740 131 E HN 0.412 nan 8.360 nan 0.000 0.454 132 G N 0.484 109.264 108.800 -0.034 0.000 2.421 132 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.216 132 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.216 132 G C 1.697 176.555 174.900 -0.070 0.000 1.171 132 G CA 0.950 46.025 45.100 -0.041 0.000 0.775 132 G HN 0.324 nan 8.290 nan 0.000 0.543 133 L N -0.391 120.748 121.223 -0.140 0.000 2.083 133 L HA -0.060 4.279 4.340 -0.001 0.000 0.209 133 L C 2.706 179.603 176.870 0.046 0.000 1.083 133 L CA 0.342 55.142 54.840 -0.067 0.000 0.752 133 L CB -0.417 41.556 42.059 -0.144 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.433 134 L N -0.341 120.891 121.223 0.015 0.000 1.955 134 L HA -0.194 4.146 4.340 -0.001 0.000 0.213 134 L C 2.481 179.274 176.870 -0.128 0.000 1.072 134 L CA 1.801 56.509 54.840 -0.220 0.000 0.755 134 L CB -0.668 41.058 42.059 -0.554 0.000 0.888 134 L HN -0.055 nan 8.230 nan 0.000 0.432 135 V N -0.017 119.839 119.914 -0.097 0.000 2.380 135 V HA -0.330 3.790 4.120 -0.001 0.000 0.251 135 V C 2.854 178.925 176.094 -0.038 0.000 1.063 135 V CA 1.862 64.122 62.300 -0.066 0.000 1.055 135 V CB -1.284 30.508 31.823 -0.051 0.000 0.657 135 V HN 0.776 nan 8.190 nan 0.000 0.455 136 S N 0.728 116.415 115.700 -0.022 0.000 2.387 136 S HA -0.219 4.251 4.470 -0.001 0.000 0.230 136 S C 1.183 175.786 174.600 0.004 0.000 1.035 136 S CA 1.520 59.720 58.200 -0.000 0.000 1.014 136 S CB -0.788 62.418 63.200 0.010 0.000 0.836 136 S HN 0.607 nan 8.310 nan 0.000 0.466 137 N N 1.978 120.678 118.700 0.000 0.000 2.399 137 N HA 0.433 5.173 4.740 -0.001 0.000 0.259 137 N C 1.044 176.548 175.510 -0.010 0.000 1.160 137 N CA 1.092 54.148 53.050 0.010 0.000 0.946 137 N CB 0.074 38.578 38.487 0.029 0.000 1.156 137 N HN 0.540 nan 8.380 nan 0.000 0.489 138 G N 3.630 112.430 108.800 0.001 0.000 2.846 138 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.317 138 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.317 138 G C 0.637 175.526 174.900 -0.018 0.000 1.210 138 G CA 0.457 45.553 45.100 -0.007 0.000 0.972 138 G HN 0.976 nan 8.290 nan 0.000 0.567 139 G N -0.781 107.998 108.800 -0.035 0.000 3.581 139 G HA2 0.564 4.524 3.960 -0.001 0.000 0.248 139 G HA3 0.564 4.524 3.960 -0.001 0.000 0.248 139 G C 1.428 176.289 174.900 -0.063 0.000 1.037 139 G CA 1.642 46.719 45.100 -0.039 0.000 0.902 139 G HN 2.491 nan 8.290 nan 0.000 0.512 140 G N 0.601 109.349 108.800 -0.085 0.000 2.144 140 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.218 140 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.218 140 G C 0.443 175.246 174.900 -0.163 0.000 0.988 140 G CA 0.369 45.389 45.100 -0.134 0.000 0.659 140 G HN 0.313 nan 8.290 nan 0.000 0.522 141 D N 0.339 120.654 120.400 -0.143 0.000 2.340 141 D HA 0.308 4.947 4.640 -0.001 0.000 0.217 141 D C 1.571 177.737 176.300 -0.223 0.000 1.081 141 D CA 1.048 54.954 54.000 -0.157 0.000 0.842 141 D CB 0.626 41.362 40.800 -0.107 0.000 0.934 141 D HN 0.580 nan 8.370 nan 0.000 0.511 142 G N -0.332 108.309 108.800 -0.266 0.000 3.407 142 G HA2 0.419 4.379 3.960 -0.001 0.000 0.187 142 G HA3 0.419 4.379 3.960 -0.001 0.000 0.187 142 G C -0.573 173.954 174.900 -0.623 0.000 1.262 142 G CA -0.407 44.440 45.100 -0.422 0.000 0.808 142 G HN -0.058 nan 8.290 nan 0.000 0.687 143 F N -0.733 119.194 119.950 -0.038 0.000 2.408 143 F HA 0.570 5.096 4.527 -0.001 0.000 0.325 143 F C 1.132 176.918 175.800 -0.023 0.000 1.082 143 F CA -0.749 57.244 58.000 -0.011 0.000 1.032 143 F CB 1.184 40.210 39.000 0.043 0.000 1.259 143 F HN 0.216 nan 8.300 nan 0.000 0.503 144 F N 0.553 120.628 119.950 0.208 0.000 2.051 144 F HA -0.055 4.471 4.527 -0.001 0.000 0.296 144 F C 0.783 176.626 175.800 0.071 0.000 1.122 144 F CA 1.296 59.349 58.000 0.088 0.000 1.201 144 F CB -0.240 38.797 39.000 0.061 0.000 0.978 144 F HN -0.088 nan 8.300 nan 0.000 0.472 145 V N -0.476 119.622 119.914 0.306 0.000 2.495 145 V HA 0.638 4.758 4.120 -0.001 0.000 0.298 145 V C 0.475 176.655 176.094 0.142 0.000 1.031 145 V CA -0.585 61.816 62.300 0.168 0.000 0.871 145 V CB 0.556 32.439 31.823 0.099 0.000 0.988 145 V HN 0.657 nan 8.190 nan 0.000 0.432 146 G N 4.496 113.363 108.800 0.111 0.000 2.552 146 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.265 146 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.265 146 G C 0.142 175.130 174.900 0.147 0.000 1.234 146 G CA 0.460 45.618 45.100 0.095 0.000 0.944 146 G HN 1.359 nan 8.290 nan 0.000 0.568 147 N N -0.938 117.846 118.700 0.139 0.000 2.466 147 N HA 0.415 5.155 4.740 -0.001 0.000 0.272 147 N C -0.371 175.264 175.510 0.208 0.000 1.455 147 N CA 0.141 53.330 53.050 0.231 0.000 0.875 147 N CB 1.023 39.597 38.487 0.145 0.000 1.372 147 N HN 0.595 nan 8.380 nan 0.000 0.492 148 S N 0.808 116.510 115.700 0.002 0.000 2.564 148 S HA 0.380 4.849 4.470 -0.001 0.000 0.274 148 S C -0.519 173.681 174.600 -0.666 0.000 1.124 148 S CA -0.835 57.193 58.200 -0.287 0.000 0.869 148 S CB 2.422 65.539 63.200 -0.138 0.000 1.105 148 S HN 0.361 nan 8.310 nan 0.000 0.472 149 M N 2.683 121.710 119.600 -0.955 0.000 2.240 149 M HA 0.450 4.929 4.480 -0.001 0.000 0.333 149 M C -0.127 175.997 176.300 -0.295 0.000 1.110 149 M CA 0.462 55.259 55.300 -0.839 0.000 1.173 149 M CB 0.553 32.751 32.600 -0.670 0.000 1.458 149 M HN 0.941 nan 8.290 nan 0.000 0.458 150 T N 1.137 115.610 114.554 -0.134 0.000 2.696 150 T HA 0.308 4.658 4.350 -0.001 0.000 0.291 150 T C 0.242 174.944 174.700 0.004 0.000 1.095 150 T CA -0.977 61.095 62.100 -0.047 0.000 1.026 150 T CB 0.693 69.546 68.868 -0.024 0.000 1.390 150 T HN 0.740 nan 8.240 nan 0.000 0.513 151 L N 0.904 122.121 121.223 -0.010 0.000 2.349 151 L HA 0.206 4.545 4.340 -0.001 0.000 0.220 151 L C 2.498 179.383 176.870 0.025 0.000 1.130 151 L CA 2.217 57.052 54.840 -0.009 0.000 0.791 151 L CB -1.195 40.822 42.059 -0.070 0.000 0.918 151 L HN 0.883 nan 8.230 nan 0.000 0.444 152 A N -1.204 121.633 122.820 0.029 0.000 1.929 152 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 152 A C 1.979 179.669 177.584 0.177 0.000 1.176 152 A CA 1.484 53.529 52.037 0.013 0.000 0.628 152 A CB -0.470 18.491 19.000 -0.064 0.000 0.816 152 A HN 0.498 nan 8.150 nan 0.000 0.444 153 D N 0.225 120.794 120.400 0.281 0.000 2.123 153 D HA -0.071 4.568 4.640 -0.001 0.000 0.200 153 D C 2.012 178.502 176.300 0.316 0.000 0.976 153 D CA 0.979 55.215 54.000 0.394 0.000 0.831 153 D CB -0.209 40.852 40.800 0.434 0.000 0.974 153 D HN 0.432 nan 8.370 nan 0.000 0.469 154 L N 0.124 121.494 121.223 0.245 0.000 2.027 154 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 154 L C 2.478 179.425 176.870 0.128 0.000 1.074 154 L CA 1.049 56.033 54.840 0.241 0.000 0.745 154 L CB -0.471 41.722 42.059 0.224 0.000 0.898 154 L HN 0.069 nan 8.230 nan 0.000 0.433 155 H N -1.172 117.889 119.070 -0.016 0.000 2.495 155 H HA -0.114 4.441 4.556 -0.001 0.000 0.287 155 H C 2.241 177.549 175.328 -0.033 0.000 1.033 155 H CA 0.737 56.730 56.048 -0.092 0.000 1.307 155 H CB -0.160 29.535 29.762 -0.111 0.000 1.401 155 H HN 0.311 nan 8.280 nan 0.000 0.555 156 C N -0.204 119.162 119.300 0.109 0.000 2.413 156 C HA -0.209 4.251 4.460 -0.001 0.000 0.276 156 C C 2.483 177.483 174.990 0.016 0.000 1.248 156 C CA 1.405 60.502 59.018 0.131 0.000 1.742 156 C CB -1.290 26.656 27.740 0.344 0.000 2.017 156 C HN 0.697 nan 8.230 nan 0.000 0.481 157 Y N 0.783 121.077 120.300 -0.011 0.000 2.109 157 Y HA -0.066 4.483 4.550 -0.001 0.000 0.281 157 Y C 2.407 178.171 175.900 -0.225 0.000 1.113 157 Y CA 2.372 60.436 58.100 -0.060 0.000 1.098 157 Y CB -0.710 37.790 38.460 0.066 0.000 0.996 157 Y HN 0.143 nan 8.280 nan 0.000 0.485 158 V N 0.564 120.315 119.914 -0.271 0.000 2.255 158 V HA -0.368 3.751 4.120 -0.001 0.000 0.247 158 V C 2.626 178.517 176.094 -0.339 0.000 1.051 158 V CA 2.046 64.138 62.300 -0.347 0.000 1.018 158 V CB -1.774 29.804 31.823 -0.408 0.000 0.641 158 V HN 0.563 nan 8.190 nan 0.000 0.445 159 A N -0.328 122.151 122.820 -0.567 0.000 1.940 159 A HA -0.146 4.174 4.320 -0.001 0.000 0.219 159 A C 2.071 179.550 177.584 -0.174 0.000 1.176 159 A CA 1.795 53.483 52.037 -0.581 0.000 0.631 159 A CB -0.561 17.806 19.000 -1.055 0.000 0.814 159 A HN 0.560 nan 8.150 nan 0.000 0.446 160 L N -0.707 120.408 121.223 -0.180 0.000 2.591 160 L HA 0.026 4.365 4.340 -0.001 0.000 0.228 160 L C 1.997 178.825 176.870 -0.070 0.000 1.133 160 L CA 0.060 54.849 54.840 -0.085 0.000 0.880 160 L CB -0.282 41.718 42.059 -0.097 0.000 1.033 160 L HN 0.466 nan 8.230 nan 0.000 0.450 161 E N 0.205 120.361 120.200 -0.073 0.000 2.016 161 E HA -0.148 4.201 4.350 -0.001 0.000 0.190 161 E C 2.220 178.863 176.600 0.073 0.000 0.985 161 E CA 1.190 57.578 56.400 -0.021 0.000 0.802 161 E CB -0.006 29.703 29.700 0.015 0.000 0.762 161 E HN 0.250 nan 8.360 nan 0.000 0.448 162 V N 1.663 121.665 119.914 0.147 0.000 2.233 162 V HA -0.214 3.906 4.120 -0.001 0.000 0.247 162 V C -0.804 175.345 176.094 0.092 0.000 1.050 162 V CA 2.176 64.569 62.300 0.154 0.000 1.010 162 V CB -1.606 30.361 31.823 0.240 0.000 0.637 162 V HN 0.167 nan 8.190 nan 0.000 0.444 163 P HA -0.173 nan 4.420 nan 0.000 0.214 163 P C 2.002 179.372 177.300 0.117 0.000 1.163 163 P CA 1.561 64.715 63.100 0.090 0.000 0.889 163 P CB -0.134 31.646 31.700 0.134 0.000 0.790 164 L N -0.989 120.281 121.223 0.077 0.000 2.129 164 L HA -0.228 4.111 4.340 -0.001 0.000 0.212 164 L C 2.239 179.148 176.870 0.064 0.000 1.087 164 L CA 1.728 56.602 54.840 0.057 0.000 0.757 164 L CB -0.724 41.342 42.059 0.011 0.000 0.896 164 L HN 0.008 nan 8.230 nan 0.000 0.434 165 K N -1.446 118.995 120.400 0.069 0.000 2.155 165 K HA -0.174 4.146 4.320 -0.001 0.000 0.203 165 K C 1.979 178.606 176.600 0.045 0.000 1.052 165 K CA 1.100 57.420 56.287 0.055 0.000 0.948 165 K CB -0.147 32.390 32.500 0.063 0.000 0.728 165 K HN 0.328 nan 8.250 nan 0.000 0.448 166 H N -0.396 118.655 119.070 -0.032 0.000 2.448 166 H HA 0.074 4.629 4.556 -0.002 0.000 0.292 166 H C -0.345 174.979 175.328 -0.006 0.000 1.035 166 H CA 0.838 56.844 56.048 -0.069 0.000 1.349 166 H CB 0.738 30.391 29.762 -0.181 0.000 1.425 166 H HN -0.117 nan 8.280 nan 0.000 0.539 167 T N 1.601 116.282 114.554 0.212 0.000 3.133 167 T HA 0.151 4.501 4.350 -0.001 0.000 0.368 167 T C -2.246 172.521 174.700 0.112 0.000 1.190 167 T CA -1.138 61.079 62.100 0.195 0.000 1.282 167 T CB 1.558 70.621 68.868 0.326 0.000 1.042 167 T HN 0.102 nan 8.240 nan 0.000 0.536 168 P HA -0.155 nan 4.420 nan 0.000 0.218 168 P C 1.596 178.919 177.300 0.038 0.000 1.148 168 P CA 0.950 64.075 63.100 0.041 0.000 0.822 168 P CB 0.260 31.974 31.700 0.023 0.000 0.784 169 E N -0.432 119.793 120.200 0.041 0.000 2.481 169 E HA -0.050 4.300 4.350 -0.001 0.000 0.195 169 E C 1.842 178.460 176.600 0.029 0.000 1.047 169 E CA 0.097 56.515 56.400 0.030 0.000 0.867 169 E CB -1.143 28.571 29.700 0.024 0.000 0.858 169 E HN 0.179 nan 8.360 nan 0.000 0.513 170 L N 0.690 121.940 121.223 0.044 0.000 2.095 170 L HA -0.263 4.076 4.340 -0.001 0.000 0.229 170 L C 1.627 178.508 176.870 0.019 0.000 1.097 170 L CA 1.707 56.569 54.840 0.037 0.000 0.813 170 L CB -0.263 41.834 42.059 0.063 0.000 0.907 170 L HN 0.164 nan 8.230 nan 0.000 0.445 171 L N -0.531 120.704 121.223 0.019 0.000 2.791 171 L HA 0.081 4.420 4.340 -0.001 0.000 0.239 171 L C 1.896 178.771 176.870 0.009 0.000 1.203 171 L CA 0.629 55.477 54.840 0.013 0.000 1.002 171 L CB -0.767 41.298 42.059 0.011 0.000 1.295 171 L HN 0.392 nan 8.230 nan 0.000 0.504 172 K N -1.121 119.285 120.400 0.010 0.000 2.089 172 K HA -0.184 4.135 4.320 -0.001 0.000 0.210 172 K C 0.445 177.047 176.600 0.004 0.000 1.048 172 K CA 2.025 58.316 56.287 0.007 0.000 0.926 172 K CB -0.154 32.350 32.500 0.007 0.000 0.714 172 K HN 0.188 nan 8.250 nan 0.000 0.448 173 D N 0.009 120.412 120.400 0.004 0.000 2.342 173 D HA 0.094 4.733 4.640 -0.001 0.000 0.221 173 D C -0.450 175.851 176.300 0.002 0.000 1.101 173 D CA 0.053 54.055 54.000 0.003 0.000 0.837 173 D CB 0.291 41.094 40.800 0.005 0.000 0.938 173 D HN 0.227 nan 8.370 nan 0.000 0.508 174 C N 2.589 121.890 119.300 0.000 0.000 3.003 174 C HA 0.223 4.682 4.460 -0.001 0.000 0.241 174 C C -0.936 174.045 174.990 -0.015 0.000 1.224 174 C CA -1.259 57.756 59.018 -0.005 0.000 1.560 174 C CB 1.111 28.854 27.740 0.006 0.000 1.768 174 C HN 0.156 nan 8.230 nan 0.000 0.440 175 P HA -0.073 nan 4.420 nan 0.000 0.225 175 P C 1.155 178.429 177.300 -0.044 0.000 1.156 175 P CA 1.289 64.374 63.100 -0.026 0.000 0.787 175 P CB 0.613 32.299 31.700 -0.024 0.000 0.802 176 K N -0.219 120.143 120.400 -0.063 0.000 2.186 176 K HA 0.120 4.439 4.320 -0.001 0.000 0.202 176 K C 2.199 178.721 176.600 -0.130 0.000 1.052 176 K CA 0.637 56.862 56.287 -0.104 0.000 0.965 176 K CB -0.784 31.642 32.500 -0.123 0.000 0.746 176 K HN 0.103 nan 8.250 nan 0.000 0.457 177 I N 0.134 120.644 120.570 -0.100 0.000 2.163 177 I HA -0.259 3.910 4.170 -0.001 0.000 0.240 177 I C 2.127 178.223 176.117 -0.035 0.000 1.081 177 I CA 1.070 62.324 61.300 -0.077 0.000 1.353 177 I CB -0.434 37.563 38.000 -0.005 0.000 1.054 177 I HN 0.007 nan 8.210 nan 0.000 0.407 178 V N 0.791 120.692 119.914 -0.021 0.000 2.317 178 V HA -0.341 3.778 4.120 -0.001 0.000 0.251 178 V C 2.477 178.570 176.094 -0.001 0.000 1.065 178 V CA 2.205 64.503 62.300 -0.003 0.000 1.049 178 V CB -1.071 30.752 31.823 0.001 0.000 0.651 178 V HN 0.371 nan 8.190 nan 0.000 0.450 179 A N 0.197 123.000 122.820 -0.029 0.000 1.898 179 A HA -0.069 4.250 4.320 -0.001 0.000 0.216 179 A C 2.209 179.770 177.584 -0.040 0.000 1.181 179 A CA 1.955 53.970 52.037 -0.036 0.000 0.620 179 A CB -0.754 18.209 19.000 -0.061 0.000 0.819 179 A HN 0.735 nan 8.150 nan 0.000 0.442 180 L N -0.188 120.993 121.223 -0.070 0.000 2.083 180 L HA -0.158 4.181 4.340 -0.001 0.000 0.209 180 L C 2.503 179.414 176.870 0.068 0.000 1.083 180 L CA 1.817 56.617 54.840 -0.066 0.000 0.752 180 L CB -0.339 41.637 42.059 -0.139 0.000 0.899 180 L HN 0.331 nan 8.230 nan 0.000 0.433 181 R N -0.425 120.139 120.500 0.108 0.000 2.066 181 R HA -0.187 4.152 4.340 -0.001 0.000 0.232 181 R C 2.362 178.849 176.300 0.312 0.000 1.131 181 R CA 1.676 57.929 56.100 0.255 0.000 0.955 181 R CB -0.454 29.933 30.300 0.144 0.000 0.851 181 R HN 0.348 nan 8.270 nan 0.000 0.432 182 K N 1.081 121.590 120.400 0.181 0.000 2.020 182 K HA -0.209 4.110 4.320 -0.001 0.000 0.212 182 K C 2.205 178.869 176.600 0.107 0.000 1.050 182 K CA 1.555 57.926 56.287 0.140 0.000 0.929 182 K CB -0.050 32.495 32.500 0.075 0.000 0.714 182 K HN 0.048 nan 8.250 nan 0.000 0.443 183 R N 0.191 120.732 120.500 0.069 0.000 2.096 183 R HA -0.156 4.183 4.340 -0.001 0.000 0.240 183 R C 2.329 178.690 176.300 0.102 0.000 1.139 183 R CA 1.798 57.925 56.100 0.046 0.000 0.952 183 R CB -0.541 29.740 30.300 -0.032 0.000 0.854 183 R HN 0.114 nan 8.270 nan 0.000 0.436 184 V N 0.827 120.840 119.914 0.165 0.000 2.231 184 V HA -0.325 3.795 4.120 -0.001 0.000 0.248 184 V C 2.422 178.557 176.094 0.068 0.000 1.054 184 V CA 2.178 64.598 62.300 0.200 0.000 1.015 184 V CB -0.787 31.232 31.823 0.327 0.000 0.638 184 V HN 0.500 nan 8.190 nan 0.000 0.444 185 A N -0.826 121.997 122.820 0.005 0.000 2.019 185 A HA -0.235 4.085 4.320 -0.001 0.000 0.219 185 A C 2.047 179.610 177.584 -0.035 0.000 1.164 185 A CA 1.809 53.782 52.037 -0.106 0.000 0.644 185 A CB -0.478 18.493 19.000 -0.049 0.000 0.805 185 A HN 0.695 nan 8.150 nan 0.000 0.449 186 E N -1.164 119.043 120.200 0.012 0.000 2.482 186 E HA 0.017 4.367 4.350 -0.001 0.000 0.196 186 E C -0.038 176.568 176.600 0.009 0.000 1.047 186 E CA -0.390 56.018 56.400 0.013 0.000 0.869 186 E CB -0.201 29.513 29.700 0.024 0.000 0.836 186 E HN 0.516 nan 8.360 nan 0.000 0.520 187 C N 2.756 122.064 119.300 0.013 0.000 2.634 187 C HA 0.001 4.460 4.460 -0.001 0.000 0.418 187 C C -0.577 174.400 174.990 -0.022 0.000 1.373 187 C CA -1.382 57.643 59.018 0.012 0.000 1.756 187 C CB 0.659 28.417 27.740 0.030 0.000 2.589 187 C HN 0.339 nan 8.230 nan 0.000 0.602 188 P HA -0.178 nan 4.420 nan 0.000 0.214 188 P C 1.177 178.452 177.300 -0.041 0.000 1.163 188 P CA 1.852 64.936 63.100 -0.028 0.000 0.889 188 P CB -0.006 31.680 31.700 -0.022 0.000 0.790 189 K N -0.829 119.541 120.400 -0.049 0.000 2.152 189 K HA -0.109 4.211 4.320 -0.001 0.000 0.206 189 K C 2.196 178.751 176.600 -0.075 0.000 1.048 189 K CA 1.281 57.533 56.287 -0.058 0.000 0.933 189 K CB -0.553 31.904 32.500 -0.072 0.000 0.721 189 K HN 0.229 nan 8.250 nan 0.000 0.447 190 I N 0.675 121.173 120.570 -0.121 0.000 2.585 190 I HA -0.090 4.080 4.170 -0.001 0.000 0.254 190 I C 2.395 178.424 176.117 -0.148 0.000 1.129 190 I CA 0.556 61.720 61.300 -0.227 0.000 1.455 190 I CB -0.187 37.598 38.000 -0.357 0.000 1.111 190 I HN 0.027 nan 8.210 nan 0.000 0.433 191 A N 0.759 123.519 122.820 -0.099 0.000 1.902 191 A HA -0.159 4.160 4.320 -0.001 0.000 0.217 191 A C 2.516 180.062 177.584 -0.063 0.000 1.181 191 A CA 1.960 53.953 52.037 -0.072 0.000 0.623 191 A CB -0.988 17.985 19.000 -0.046 0.000 0.818 191 A HN 0.385 nan 8.150 nan 0.000 0.443 192 A N -1.147 121.644 122.820 -0.049 0.000 1.858 192 A HA -0.112 4.207 4.320 -0.001 0.000 0.216 192 A C 2.196 179.747 177.584 -0.056 0.000 1.190 192 A CA 1.734 53.745 52.037 -0.043 0.000 0.617 192 A CB -1.004 17.979 19.000 -0.027 0.000 0.827 192 A HN 0.844 nan 8.150 nan 0.000 0.443 193 Y N 0.394 120.618 120.300 -0.127 0.000 2.145 193 Y HA -0.139 4.410 4.550 -0.001 0.000 0.286 193 Y C 1.872 177.711 175.900 -0.102 0.000 1.145 193 Y CA 1.819 59.848 58.100 -0.119 0.000 1.148 193 Y CB -0.438 37.932 38.460 -0.151 0.000 0.981 193 Y HN 0.181 nan 8.280 nan 0.000 0.507 194 L N 0.362 121.436 121.223 -0.249 0.000 2.351 194 L HA -0.225 4.114 4.340 -0.001 0.000 0.220 194 L C 2.298 179.051 176.870 -0.196 0.000 1.127 194 L CA 1.583 56.291 54.840 -0.221 0.000 0.786 194 L CB -0.377 41.629 42.059 -0.087 0.000 0.914 194 L HN 0.201 nan 8.230 nan 0.000 0.443 195 K N 0.840 121.132 120.400 -0.181 0.000 2.099 195 K HA -0.105 4.214 4.320 -0.001 0.000 0.203 195 K C 2.031 178.539 176.600 -0.153 0.000 1.047 195 K CA 1.078 57.289 56.287 -0.126 0.000 0.963 195 K CB 0.013 32.465 32.500 -0.080 0.000 0.759 195 K HN 0.220 nan 8.250 nan 0.000 0.451 196 K N 0.505 120.786 120.400 -0.199 0.000 2.283 196 K HA -0.096 4.224 4.320 -0.001 0.000 0.202 196 K C 0.706 177.172 176.600 -0.223 0.000 1.048 196 K CA 0.368 56.545 56.287 -0.184 0.000 0.948 196 K CB -0.185 32.212 32.500 -0.172 0.000 0.742 196 K HN -0.073 nan 8.250 nan 0.000 0.458 197 R N 2.508 122.794 120.500 -0.358 0.000 2.484 197 R HA 0.090 4.429 4.340 -0.001 0.000 0.293 197 R C -2.112 174.108 176.300 -0.133 0.000 1.023 197 R CA -1.391 54.513 56.100 -0.328 0.000 1.037 197 R CB 0.187 30.193 30.300 -0.489 0.000 0.951 197 R HN 0.051 nan 8.270 nan 0.000 0.418 198 P HA -0.045 nan 4.420 nan 0.000 0.270 198 P C -1.000 176.298 177.300 -0.004 0.000 1.227 198 P CA -0.281 62.804 63.100 -0.024 0.000 0.788 198 P CB 0.503 32.204 31.700 0.001 0.000 0.926 199 V N 2.841 122.757 119.914 0.003 0.000 2.370 199 V HA 0.454 4.573 4.120 -0.001 0.000 0.279 199 V C 0.515 176.623 176.094 0.022 0.000 1.029 199 V CA 0.015 62.328 62.300 0.021 0.000 0.870 199 V CB 0.775 32.609 31.823 0.019 0.000 0.984 199 V HN 0.500 nan 8.190 nan 0.000 0.451 200 R N 2.068 122.592 120.500 0.040 0.000 2.855 200 R HA 0.479 4.819 4.340 -0.001 0.000 0.266 200 R C 0.312 176.648 176.300 0.060 0.000 1.034 200 R CA -0.567 55.544 56.100 0.019 0.000 0.944 200 R CB 1.852 32.148 30.300 -0.007 0.000 1.219 200 R HN 0.655 nan 8.270 nan 0.000 0.474 201 D N -0.163 120.269 120.400 0.052 0.000 2.323 201 D HA 0.091 4.730 4.640 -0.001 0.000 0.218 201 D C 0.080 176.589 176.300 0.350 0.000 0.973 201 D CA 1.144 55.263 54.000 0.199 0.000 0.890 201 D CB 0.397 41.374 40.800 0.294 0.000 1.011 201 D HN 0.200 nan 8.370 nan 0.000 0.499 202 F N 0.000 120.004 119.950 0.089 0.000 2.286 202 F HA 0.000 4.527 4.527 0.000 0.000 0.279 202 F CA 0.000 58.078 58.000 0.129 0.000 1.383 202 F CB 0.000 39.053 39.000 0.088 0.000 1.145 202 F HN 0.000 nan 8.300 nan 0.000 0.574