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 2f2k_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASRLLLNNGA KMPILGLGTW KSPPGQVTEA VKVAIDVGYR HIDCAHVYQN DATA SEQUENCE ENEVGVAIQE KLREQVVKRE ELFIVSKLWC TYHEKGLVKG ACQKTLSDLK DATA SEQUENCE LDYLDLYLIH WPTGFKPGKE FFPLDESGNV VPSDTNILDT WAAMEELVDE DATA SEQUENCE GLVKAIGISN FNHLQVEMIL NKPGLKYKPA VNQIECHPYL TQEKLIQYCQ DATA SEQUENCE SKGIVVTAYS PLGSPDRPWA KPEDPSLLED PRIKAIAAKH NKTTAQVLIR DATA SEQUENCE FPMQRNLVVI PKSVTPERIA ENFKVFDFEL SSQDMTTLLS YNRNWRVCAL DATA SEQUENCE LSCTSHKDYP FHEEF 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 2 S N 0.818 116.492 115.700 -0.043 0.000 2.499 2 S HA 0.285 4.755 4.470 0.000 0.000 0.225 2 S C 0.850 175.449 174.600 -0.002 0.000 1.050 2 S CA 0.641 58.795 58.200 -0.077 0.000 0.928 2 S CB 0.004 63.099 63.200 -0.176 0.000 0.803 2 S HN 0.725 nan 8.310 nan 0.000 0.506 3 R N -0.076 120.413 120.500 -0.018 0.000 2.837 3 R HA 0.592 4.932 4.340 0.000 0.000 0.271 3 R C -1.911 174.365 176.300 -0.040 0.000 0.993 3 R CA -0.839 55.241 56.100 -0.033 0.000 0.931 3 R CB 1.171 31.448 30.300 -0.038 0.000 1.206 3 R HN 0.089 nan 8.270 nan 0.000 0.474 4 L N 1.494 122.677 121.223 -0.067 0.000 2.334 4 L HA 0.407 4.747 4.340 0.000 0.000 0.273 4 L C -0.555 176.284 176.870 -0.052 0.000 1.013 4 L CA -0.672 54.135 54.840 -0.056 0.000 0.816 4 L CB 1.606 43.629 42.059 -0.061 0.000 1.278 4 L HN 0.386 nan 8.230 nan 0.000 0.431 5 L N 3.913 125.118 121.223 -0.030 0.000 2.305 5 L HA 0.423 4.763 4.340 0.000 0.000 0.281 5 L C -0.715 176.150 176.870 -0.008 0.000 1.085 5 L CA -0.145 54.687 54.840 -0.013 0.000 0.813 5 L CB 0.923 42.977 42.059 -0.008 0.000 1.157 5 L HN 0.497 nan 8.230 nan 0.000 0.436 6 L N 3.967 125.197 121.223 0.011 0.000 2.352 6 L HA 0.289 4.629 4.340 0.000 0.000 0.269 6 L C 1.028 177.916 176.870 0.031 0.000 1.034 6 L CA -0.776 54.080 54.840 0.026 0.000 0.806 6 L CB 1.367 43.463 42.059 0.061 0.000 1.244 6 L HN 0.659 nan 8.230 nan 0.000 0.447 7 N N 0.388 119.110 118.700 0.036 0.000 2.627 7 N HA -0.160 4.580 4.740 0.000 0.000 0.196 7 N C 0.433 175.975 175.510 0.054 0.000 1.268 7 N CA 0.582 53.656 53.050 0.040 0.000 0.904 7 N CB -0.737 37.775 38.487 0.042 0.000 1.016 7 N HN 0.744 nan 8.380 nan 0.000 0.448 8 N N -2.606 116.124 118.700 0.048 0.000 2.171 8 N HA 0.206 4.946 4.740 0.000 0.000 0.212 8 N C 0.982 176.507 175.510 0.024 0.000 1.184 8 N CA 0.059 53.132 53.050 0.038 0.000 0.888 8 N CB 0.527 39.024 38.487 0.016 0.000 1.038 8 N HN 0.081 nan 8.380 nan 0.000 0.517 9 G N -0.481 108.335 108.800 0.027 0.000 2.194 9 G HA2 -0.214 3.747 3.960 0.000 0.000 0.236 9 G HA3 -0.214 3.747 3.960 0.000 0.000 0.236 9 G C 0.197 175.112 174.900 0.025 0.000 0.987 9 G CA -0.006 45.106 45.100 0.019 0.000 0.635 9 G HN 0.723 nan 8.290 nan 0.000 0.520 10 A N -0.136 122.710 122.820 0.044 0.000 2.269 10 A HA 0.808 5.128 4.320 0.000 0.000 0.319 10 A C 0.199 177.830 177.584 0.079 0.000 1.110 10 A CA -0.224 51.857 52.037 0.074 0.000 0.847 10 A CB 0.762 19.832 19.000 0.117 0.000 1.161 10 A HN 0.352 nan 8.150 nan 0.000 0.497 11 K N 0.590 121.041 120.400 0.085 0.000 2.206 11 K HA 0.493 4.813 4.320 0.000 0.000 0.264 11 K C -0.903 175.673 176.600 -0.040 0.000 0.967 11 K CA -0.102 56.197 56.287 0.021 0.000 0.844 11 K CB 1.944 34.452 32.500 0.013 0.000 1.099 11 K HN 0.742 nan 8.250 nan 0.000 0.441 12 M N 4.217 123.677 119.600 -0.234 0.000 2.205 12 M HA 0.344 4.824 4.480 0.000 0.000 0.344 12 M C -2.554 173.496 176.300 -0.416 0.000 1.085 12 M CA -2.038 52.831 55.300 -0.719 0.000 1.001 12 M CB 1.578 33.664 32.600 -0.855 0.000 1.626 12 M HN 0.205 nan 8.290 nan 0.000 0.442 13 P HA 0.028 nan 4.420 nan 0.000 0.267 13 P C 0.671 178.014 177.300 0.072 0.000 1.209 13 P CA 0.053 63.139 63.100 -0.022 0.000 0.763 13 P CB 0.128 31.910 31.700 0.135 0.000 0.816 14 I N 1.229 121.850 120.570 0.085 0.000 2.700 14 I HA -0.046 4.124 4.170 0.000 0.000 0.261 14 I C 0.277 176.473 176.117 0.132 0.000 1.219 14 I CA 1.312 62.664 61.300 0.086 0.000 1.463 14 I CB -0.171 37.865 38.000 0.061 0.000 1.092 14 I HN 0.119 nan 8.210 nan 0.000 0.452 15 L N 2.112 123.457 121.223 0.202 0.000 2.333 15 L HA 0.851 5.191 4.340 0.000 0.000 0.280 15 L C -0.105 176.887 176.870 0.203 0.000 1.004 15 L CA -0.301 54.636 54.840 0.161 0.000 0.820 15 L CB 1.221 43.339 42.059 0.098 0.000 1.247 15 L HN 0.142 nan 8.230 nan 0.000 0.416 16 G N 3.656 112.468 108.800 0.020 0.000 2.658 16 G HA2 0.560 4.520 3.960 0.000 0.000 0.292 16 G HA3 0.560 4.520 3.960 0.000 0.000 0.292 16 G C -2.002 172.960 174.900 0.104 0.000 1.320 16 G CA -0.729 44.234 45.100 -0.229 0.000 0.933 16 G HN 0.591 nan 8.290 nan 0.000 0.476 17 L N 1.374 122.631 121.223 0.056 0.000 2.272 17 L HA 0.718 5.058 4.340 0.000 0.000 0.289 17 L C 0.759 177.624 176.870 -0.008 0.000 1.032 17 L CA -0.296 54.521 54.840 -0.039 0.000 0.810 17 L CB 0.908 42.796 42.059 -0.284 0.000 1.205 17 L HN 0.643 nan 8.230 nan 0.000 0.422 18 G N 1.901 110.722 108.800 0.034 0.000 2.507 18 G HA2 0.431 4.391 3.960 0.000 0.000 0.271 18 G HA3 0.431 4.391 3.960 0.000 0.000 0.271 18 G C 0.369 175.309 174.900 0.066 0.000 1.189 18 G CA 0.284 45.436 45.100 0.086 0.000 0.859 18 G HN 0.786 nan 8.290 nan 0.000 0.542 19 T N -2.840 111.787 114.554 0.122 0.000 3.111 19 T HA 0.070 4.420 4.350 0.000 0.000 0.284 19 T C -0.005 174.673 174.700 -0.036 0.000 0.983 19 T CA -0.526 61.626 62.100 0.087 0.000 0.900 19 T CB -0.103 68.871 68.868 0.176 0.000 1.132 19 T HN 0.438 nan 8.240 nan 0.000 0.531 20 W N 3.692 124.667 121.300 -0.542 0.000 2.308 20 W HA 0.474 5.134 4.660 0.001 0.000 0.324 20 W C 0.150 176.425 176.519 -0.406 0.000 1.387 20 W CA -0.493 56.262 57.345 -0.984 0.000 1.250 20 W CB 0.372 29.240 29.460 -0.987 0.000 1.257 20 W HN 0.147 nan 8.180 nan 0.000 0.554 21 K N 2.156 122.300 120.400 -0.426 0.000 3.548 21 K HA -0.188 4.132 4.320 0.000 0.000 0.296 21 K C 0.021 176.482 176.600 -0.232 0.000 1.324 21 K CA 1.162 57.177 56.287 -0.454 0.000 0.976 21 K CB -2.080 29.954 32.500 -0.777 0.000 1.294 21 K HN 0.458 nan 8.250 nan 0.000 0.464 22 S N 2.774 118.392 115.700 -0.138 0.000 2.405 22 S HA 0.293 4.763 4.470 0.000 0.000 0.291 22 S C -2.296 172.281 174.600 -0.038 0.000 1.137 22 S CA -0.861 57.292 58.200 -0.078 0.000 1.061 22 S CB 0.970 64.145 63.200 -0.041 0.000 1.001 22 S HN 0.005 nan 8.310 nan 0.000 0.507 23 P HA 0.080 nan 4.420 nan 0.000 0.265 23 P C -1.926 175.372 177.300 -0.002 0.000 1.187 23 P CA -1.109 61.977 63.100 -0.022 0.000 0.766 23 P CB -0.002 31.678 31.700 -0.033 0.000 0.820 24 P HA -0.164 nan 4.420 nan 0.000 0.217 24 P C 1.345 178.651 177.300 0.010 0.000 1.148 24 P CA 1.890 65.002 63.100 0.021 0.000 0.828 24 P CB -0.298 31.418 31.700 0.026 0.000 0.783 25 G N -1.280 107.521 108.800 0.002 0.000 2.985 25 G HA2 -0.107 3.853 3.960 0.000 0.000 0.209 25 G HA3 -0.107 3.853 3.960 0.000 0.000 0.209 25 G C 1.112 176.007 174.900 -0.009 0.000 1.165 25 G CA 0.179 45.277 45.100 -0.003 0.000 0.776 25 G HN 0.341 nan 8.290 nan 0.000 0.541 26 Q N -0.986 118.807 119.800 -0.012 0.000 2.210 26 Q HA 0.221 4.561 4.340 0.000 0.000 0.252 26 Q C 1.822 177.809 176.000 -0.022 0.000 0.811 26 Q CA -0.111 55.680 55.803 -0.019 0.000 0.953 26 Q CB 0.680 29.401 28.738 -0.028 0.000 1.136 26 Q HN 0.217 nan 8.270 nan 0.000 0.491 27 V N 0.943 120.849 119.914 -0.014 0.000 3.041 27 V HA -0.137 3.983 4.120 0.000 0.000 0.260 27 V C 1.709 177.795 176.094 -0.013 0.000 1.105 27 V CA 1.918 64.210 62.300 -0.014 0.000 1.125 27 V CB -0.005 31.821 31.823 0.005 0.000 0.730 27 V HN 0.355 nan 8.190 nan 0.000 0.479 28 T N -0.035 114.514 114.554 -0.008 0.000 2.737 28 T HA -0.184 4.166 4.350 0.000 0.000 0.265 28 T C 1.735 176.424 174.700 -0.018 0.000 1.038 28 T CA 1.856 63.951 62.100 -0.008 0.000 1.144 28 T CB -0.142 68.724 68.868 -0.003 0.000 0.866 28 T HN 0.719 nan 8.240 nan 0.000 0.434 29 E N 1.011 121.199 120.200 -0.020 0.000 2.077 29 E HA -0.131 4.219 4.350 0.000 0.000 0.193 29 E C 2.348 178.924 176.600 -0.039 0.000 0.989 29 E CA 1.058 57.443 56.400 -0.025 0.000 0.800 29 E CB -0.228 29.459 29.700 -0.021 0.000 0.746 29 E HN 0.448 nan 8.360 nan 0.000 0.452 30 A N 0.563 123.355 122.820 -0.048 0.000 1.908 30 A HA -0.146 4.175 4.320 0.000 0.000 0.218 30 A C 2.393 179.913 177.584 -0.107 0.000 1.181 30 A CA 1.590 53.582 52.037 -0.075 0.000 0.627 30 A CB -0.626 18.329 19.000 -0.075 0.000 0.818 30 A HN 0.245 nan 8.150 nan 0.000 0.445 31 V N -0.235 119.630 119.914 -0.081 0.000 2.548 31 V HA -0.210 3.910 4.120 0.000 0.000 0.249 31 V C 2.397 178.450 176.094 -0.067 0.000 1.055 31 V CA 2.194 64.444 62.300 -0.084 0.000 1.065 31 V CB -0.595 31.203 31.823 -0.041 0.000 0.681 31 V HN 0.531 nan 8.190 nan 0.000 0.462 32 K N -0.223 120.149 120.400 -0.047 0.000 2.025 32 K HA -0.104 4.216 4.320 0.000 0.000 0.207 32 K C 2.097 178.675 176.600 -0.037 0.000 1.049 32 K CA 1.286 57.554 56.287 -0.032 0.000 0.933 32 K CB -0.374 32.113 32.500 -0.022 0.000 0.714 32 K HN 0.280 nan 8.250 nan 0.000 0.438 33 V N 1.409 121.296 119.914 -0.046 0.000 2.343 33 V HA -0.273 3.847 4.120 0.000 0.000 0.247 33 V C 2.310 178.374 176.094 -0.051 0.000 1.051 33 V CA 2.049 64.326 62.300 -0.038 0.000 1.036 33 V CB -0.662 31.139 31.823 -0.037 0.000 0.654 33 V HN 0.378 nan 8.190 nan 0.000 0.451 34 A N 0.001 122.747 122.820 -0.124 0.000 1.883 34 A HA -0.213 4.108 4.320 0.000 0.000 0.217 34 A C 2.169 179.750 177.584 -0.006 0.000 1.186 34 A CA 2.145 54.065 52.037 -0.194 0.000 0.624 34 A CB -0.592 18.081 19.000 -0.545 0.000 0.822 34 A HN 0.503 nan 8.150 nan 0.000 0.444 35 I N -0.093 120.462 120.570 -0.024 0.000 2.286 35 I HA -0.240 3.930 4.170 0.000 0.000 0.248 35 I C 1.804 177.910 176.117 -0.018 0.000 1.115 35 I CA 1.422 62.723 61.300 0.003 0.000 1.392 35 I CB -0.433 37.570 38.000 0.005 0.000 1.065 35 I HN 0.248 nan 8.210 nan 0.000 0.418 36 D N 0.400 120.790 120.400 -0.017 0.000 2.149 36 D HA -0.143 4.497 4.640 0.000 0.000 0.198 36 D C 2.171 178.455 176.300 -0.026 0.000 0.990 36 D CA 1.682 55.673 54.000 -0.015 0.000 0.839 36 D CB -0.250 40.545 40.800 -0.008 0.000 0.948 36 D HN 0.367 nan 8.370 nan 0.000 0.460 37 V N -3.511 116.383 119.914 -0.033 0.000 3.573 37 V HA 0.457 4.577 4.120 0.000 0.000 0.270 37 V C 1.462 177.384 176.094 -0.287 0.000 1.221 37 V CA 1.028 63.288 62.300 -0.066 0.000 1.163 37 V CB 0.224 32.060 31.823 0.021 0.000 0.847 37 V HN 0.256 nan 8.190 nan 0.000 0.468 38 G N -1.513 107.091 108.800 -0.328 0.000 2.367 38 G HA2 -0.190 3.770 3.960 0.000 0.000 0.181 38 G HA3 -0.190 3.770 3.960 0.000 0.000 0.181 38 G C -0.205 174.305 174.900 -0.651 0.000 1.000 38 G CA -0.142 44.632 45.100 -0.544 0.000 0.693 38 G HN 0.478 nan 8.290 nan 0.000 0.480 39 Y N 1.233 121.120 120.300 -0.688 0.000 2.597 39 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 39 Y C 1.717 177.599 175.900 -0.029 0.000 1.216 39 Y CA 0.412 58.361 58.100 -0.251 0.000 1.463 39 Y CB 0.596 38.981 38.460 -0.124 0.000 1.303 39 Y HN 0.003 nan 8.280 nan 0.000 0.576 40 R N 1.626 122.285 120.500 0.266 0.000 2.590 40 R HA 0.091 4.431 4.340 0.000 0.000 0.410 40 R C -0.914 175.597 176.300 0.351 0.000 1.010 40 R CA -0.129 56.114 56.100 0.238 0.000 1.155 40 R CB 0.083 30.494 30.300 0.185 0.000 1.455 40 R HN 0.803 nan 8.270 nan 0.000 0.567 41 H N 0.228 119.455 119.070 0.261 0.000 2.934 41 H HA 0.399 4.956 4.556 0.000 0.000 0.340 41 H C -1.102 174.380 175.328 0.255 0.000 1.008 41 H CA -0.610 55.606 56.048 0.280 0.000 1.317 41 H CB 1.332 31.221 29.762 0.212 0.000 1.670 41 H HN -0.152 nan 8.280 nan 0.000 0.516 42 I N 4.168 124.998 120.570 0.434 0.000 2.465 42 I HA 0.125 4.295 4.170 0.000 0.000 0.291 42 I C -0.391 175.891 176.117 0.275 0.000 1.014 42 I CA -0.523 60.906 61.300 0.215 0.000 1.093 42 I CB 1.606 39.691 38.000 0.143 0.000 1.267 42 I HN 0.723 nan 8.210 nan 0.000 0.431 43 D N 5.019 125.525 120.400 0.177 0.000 2.233 43 D HA 0.555 5.196 4.640 0.000 0.000 0.240 43 D C -0.912 175.522 176.300 0.223 0.000 1.074 43 D CA 0.118 54.251 54.000 0.222 0.000 0.838 43 D CB 1.026 41.945 40.800 0.197 0.000 1.124 43 D HN 0.519 nan 8.370 nan 0.000 0.475 44 C N 2.651 122.053 119.300 0.170 0.000 3.044 44 C HA 1.039 5.499 4.460 0.000 0.000 0.315 44 C C -0.550 174.355 174.990 -0.142 0.000 1.320 44 C CA -0.692 58.406 59.018 0.133 0.000 1.582 44 C CB 1.008 28.803 27.740 0.093 0.000 2.039 44 C HN 0.789 nan 8.230 nan 0.000 0.466 45 A N -0.793 121.805 122.820 -0.369 0.000 2.577 45 A HA 0.594 4.914 4.320 0.000 0.000 0.297 45 A C -0.060 177.352 177.584 -0.287 0.000 1.060 45 A CA -0.256 51.448 52.037 -0.555 0.000 0.697 45 A CB 0.250 18.473 19.000 -1.294 0.000 1.281 45 A HN 1.105 nan 8.150 nan 0.000 0.402 46 H N 1.705 120.673 119.070 -0.170 0.000 2.387 46 H HA -0.124 4.432 4.556 0.000 0.000 0.299 46 H C 1.535 176.756 175.328 -0.179 0.000 1.099 46 H CA 3.078 59.071 56.048 -0.092 0.000 1.315 46 H CB 0.329 30.061 29.762 -0.051 0.000 1.380 46 H HN 0.454 nan 8.280 nan 0.000 0.513 47 V N 0.272 119.939 119.914 -0.410 0.000 2.913 47 V HA -0.188 3.932 4.120 0.000 0.000 0.260 47 V C 1.177 177.201 176.094 -0.117 0.000 1.098 47 V CA 1.443 63.304 62.300 -0.732 0.000 1.121 47 V CB -0.749 30.398 31.823 -1.127 0.000 0.714 47 V HN 0.636 nan 8.190 nan 0.000 0.487 48 Y N -0.500 119.770 120.300 -0.049 0.000 2.583 48 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 48 Y C 1.613 177.563 175.900 0.083 0.000 1.157 48 Y CA 0.009 58.170 58.100 0.103 0.000 1.315 48 Y CB -0.025 38.535 38.460 0.166 0.000 1.021 48 Y HN 0.316 nan 8.280 nan 0.000 0.536 49 Q N 0.822 120.709 119.800 0.146 0.000 2.461 49 Q HA -0.270 4.070 4.340 0.000 0.000 0.264 49 Q C -0.252 175.812 176.000 0.106 0.000 1.085 49 Q CA 0.833 56.695 55.803 0.098 0.000 1.006 49 Q CB -1.528 27.291 28.738 0.136 0.000 1.437 49 Q HN 0.691 nan 8.270 nan 0.000 0.514 50 N N -2.228 116.551 118.700 0.131 0.000 2.240 50 N HA 0.096 4.836 4.740 0.000 0.000 0.240 50 N C 0.433 176.002 175.510 0.099 0.000 1.277 50 N CA -0.111 53.005 53.050 0.110 0.000 0.873 50 N CB 0.336 38.895 38.487 0.120 0.000 1.222 50 N HN 0.194 nan 8.380 nan 0.000 0.507 51 E N 0.567 120.824 120.200 0.094 0.000 2.110 51 E HA -0.182 4.168 4.350 0.000 0.000 0.193 51 E C 1.038 177.672 176.600 0.057 0.000 0.988 51 E CA 0.932 57.380 56.400 0.079 0.000 0.804 51 E CB -0.055 29.695 29.700 0.083 0.000 0.745 51 E HN 0.339 nan 8.360 nan 0.000 0.458 52 N N 1.304 120.038 118.700 0.056 0.000 2.036 52 N HA -0.211 4.529 4.740 0.000 0.000 0.195 52 N C 1.511 177.039 175.510 0.031 0.000 1.037 52 N CA 1.685 54.759 53.050 0.040 0.000 0.855 52 N CB -0.006 38.506 38.487 0.042 0.000 1.033 52 N HN 0.045 nan 8.380 nan 0.000 0.423 53 E N -0.603 119.618 120.200 0.035 0.000 2.110 53 E HA -0.060 4.290 4.350 0.000 0.000 0.193 53 E C 2.032 178.645 176.600 0.023 0.000 0.988 53 E CA 0.687 57.103 56.400 0.026 0.000 0.804 53 E CB -0.221 29.495 29.700 0.027 0.000 0.745 53 E HN 0.159 nan 8.360 nan 0.000 0.458 54 V N 0.408 120.342 119.914 0.034 0.000 2.515 54 V HA -0.158 3.962 4.120 0.000 0.000 0.250 54 V C 2.174 178.277 176.094 0.015 0.000 1.058 54 V CA 1.866 64.184 62.300 0.029 0.000 1.064 54 V CB -0.923 30.931 31.823 0.051 0.000 0.675 54 V HN 0.434 nan 8.190 nan 0.000 0.461 55 G N -0.014 108.794 108.800 0.014 0.000 2.418 55 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 55 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 55 G C 1.670 176.568 174.900 -0.004 0.000 1.158 55 G CA 1.178 46.277 45.100 -0.001 0.000 0.771 55 G HN 0.371 nan 8.290 nan 0.000 0.545 56 V N 1.776 121.691 119.914 0.001 0.000 2.282 56 V HA -0.229 3.892 4.120 0.000 0.000 0.249 56 V C 3.349 179.440 176.094 -0.004 0.000 1.057 56 V CA 2.221 64.520 62.300 -0.001 0.000 1.032 56 V CB -1.057 30.767 31.823 0.002 0.000 0.645 56 V HN 0.488 nan 8.190 nan 0.000 0.447 57 A N -0.227 122.591 122.820 -0.004 0.000 1.902 57 A HA -0.174 4.146 4.320 0.000 0.000 0.217 57 A C 2.194 179.773 177.584 -0.009 0.000 1.181 57 A CA 2.033 54.066 52.037 -0.008 0.000 0.623 57 A CB -0.540 18.454 19.000 -0.010 0.000 0.818 57 A HN 0.521 nan 8.150 nan 0.000 0.443 58 I N -0.947 119.618 120.570 -0.009 0.000 2.179 58 I HA -0.269 3.901 4.170 0.000 0.000 0.242 58 I C 2.784 178.891 176.117 -0.017 0.000 1.088 58 I CA 1.806 63.098 61.300 -0.013 0.000 1.357 58 I CB -0.345 37.642 38.000 -0.021 0.000 1.051 58 I HN 0.396 nan 8.210 nan 0.000 0.409 59 Q N 1.417 121.206 119.800 -0.018 0.000 2.084 59 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 59 Q C 1.937 177.930 176.000 -0.011 0.000 0.978 59 Q CA 1.807 57.599 55.803 -0.018 0.000 0.844 59 Q CB -0.166 28.562 28.738 -0.016 0.000 0.898 59 Q HN 0.456 nan 8.270 nan 0.000 0.426 60 E N -0.482 119.713 120.200 -0.009 0.000 2.077 60 E HA -0.174 4.176 4.350 0.000 0.000 0.193 60 E C 1.873 178.470 176.600 -0.005 0.000 0.989 60 E CA 1.039 57.436 56.400 -0.006 0.000 0.800 60 E CB 0.032 29.728 29.700 -0.006 0.000 0.746 60 E HN 0.166 nan 8.360 nan 0.000 0.452 61 K N 0.635 121.031 120.400 -0.006 0.000 2.148 61 K HA -0.058 4.262 4.320 0.000 0.000 0.204 61 K C 2.177 178.776 176.600 -0.002 0.000 1.050 61 K CA 0.637 56.922 56.287 -0.003 0.000 0.942 61 K CB -0.261 32.238 32.500 -0.002 0.000 0.724 61 K HN 0.195 nan 8.250 nan 0.000 0.446 62 L N 0.358 121.578 121.223 -0.005 0.000 2.027 62 L HA -0.073 4.267 4.340 0.000 0.000 0.206 62 L C 2.773 179.642 176.870 -0.002 0.000 1.074 62 L CA 1.029 55.867 54.840 -0.004 0.000 0.745 62 L CB -0.403 41.649 42.059 -0.011 0.000 0.898 62 L HN 0.134 nan 8.230 nan 0.000 0.433 63 R N 0.923 121.421 120.500 -0.004 0.000 2.091 63 R HA -0.186 4.154 4.340 0.000 0.000 0.238 63 R C 1.833 178.132 176.300 -0.001 0.000 1.136 63 R CA 1.682 57.780 56.100 -0.003 0.000 0.959 63 R CB -0.173 30.125 30.300 -0.004 0.000 0.856 63 R HN 0.476 nan 8.270 nan 0.000 0.437 64 E N 0.394 120.594 120.200 -0.001 0.000 2.478 64 E HA -0.116 4.234 4.350 0.000 0.000 0.198 64 E C -0.021 176.580 176.600 0.002 0.000 1.046 64 E CA 0.073 56.473 56.400 0.000 0.000 0.870 64 E CB 0.084 29.784 29.700 -0.000 0.000 0.818 64 E HN 0.315 nan 8.360 nan 0.000 0.527 65 Q N -0.813 118.989 119.800 0.003 0.000 2.487 65 Q HA -0.202 4.138 4.340 0.000 0.000 0.279 65 Q C 0.740 176.744 176.000 0.006 0.000 1.228 65 Q CA 0.042 55.848 55.803 0.005 0.000 0.873 65 Q CB -1.540 27.201 28.738 0.005 0.000 1.260 65 Q HN 0.184 nan 8.270 nan 0.000 0.471 66 V N -1.284 118.633 119.914 0.005 0.000 2.591 66 V HA -0.032 4.088 4.120 0.000 0.000 0.249 66 V C 0.927 177.027 176.094 0.009 0.000 1.053 66 V CA 1.596 63.899 62.300 0.006 0.000 1.068 66 V CB 0.553 32.377 31.823 0.003 0.000 0.689 66 V HN 0.419 nan 8.190 nan 0.000 0.462 67 V N -3.447 116.474 119.914 0.012 0.000 3.216 67 V HA 0.585 4.705 4.120 0.000 0.000 0.302 67 V C -1.135 174.971 176.094 0.019 0.000 1.286 67 V CA -1.414 60.897 62.300 0.019 0.000 1.048 67 V CB 2.203 34.041 31.823 0.025 0.000 1.081 67 V HN 0.092 nan 8.190 nan 0.000 0.442 68 K N 0.321 120.736 120.400 0.026 0.000 2.166 68 K HA 0.587 4.907 4.320 0.000 0.000 0.245 68 K C 0.677 177.298 176.600 0.035 0.000 0.967 68 K CA -0.935 55.368 56.287 0.027 0.000 0.863 68 K CB 1.970 34.489 32.500 0.030 0.000 1.107 68 K HN 0.761 nan 8.250 nan 0.000 0.436 69 R N 1.548 122.068 120.500 0.033 0.000 2.103 69 R HA -0.183 4.157 4.340 0.000 0.000 0.242 69 R C 0.981 177.332 176.300 0.085 0.000 1.142 69 R CA 1.967 58.086 56.100 0.032 0.000 0.960 69 R CB -0.212 30.108 30.300 0.033 0.000 0.858 69 R HN 0.604 nan 8.270 nan 0.000 0.439 70 E N 0.399 120.664 120.200 0.108 0.000 2.331 70 E HA -0.159 4.191 4.350 0.000 0.000 0.199 70 E C 1.389 178.054 176.600 0.108 0.000 1.008 70 E CA 1.469 57.942 56.400 0.121 0.000 0.843 70 E CB -0.064 29.683 29.700 0.077 0.000 0.761 70 E HN 0.584 nan 8.360 nan 0.000 0.507 71 E N -0.379 119.874 120.200 0.089 0.000 2.447 71 E HA 0.097 4.447 4.350 0.000 0.000 0.195 71 E C 0.118 176.791 176.600 0.122 0.000 1.028 71 E CA -0.054 56.402 56.400 0.092 0.000 0.876 71 E CB 0.326 30.066 29.700 0.066 0.000 0.885 71 E HN 0.195 nan 8.360 nan 0.000 0.500 72 L N 0.553 121.844 121.223 0.114 0.000 2.360 72 L HA 0.391 4.731 4.340 0.000 0.000 0.271 72 L C -0.605 176.374 176.870 0.181 0.000 1.057 72 L CA -0.733 54.188 54.840 0.135 0.000 0.803 72 L CB 0.947 43.042 42.059 0.061 0.000 1.207 72 L HN -0.028 nan 8.230 nan 0.000 0.445 73 F N 3.600 123.591 119.950 0.068 0.000 2.646 73 F HA 0.465 4.992 4.527 0.000 0.000 0.364 73 F C -0.691 175.142 175.800 0.056 0.000 1.137 73 F CA -0.708 57.310 58.000 0.029 0.000 1.085 73 F CB 0.717 39.694 39.000 -0.039 0.000 1.331 73 F HN 0.090 nan 8.300 nan 0.000 0.472 74 I N 6.537 127.048 120.570 -0.099 0.000 2.359 74 I HA 0.437 4.607 4.170 0.000 0.000 0.294 74 I C -0.450 175.636 176.117 -0.052 0.000 0.987 74 I CA -1.033 60.267 61.300 0.001 0.000 1.225 74 I CB 1.287 39.239 38.000 -0.080 0.000 1.366 74 I HN 0.149 nan 8.210 nan 0.000 0.466 75 V N 5.017 125.004 119.914 0.122 0.000 2.540 75 V HA 0.629 4.750 4.120 0.000 0.000 0.302 75 V C 0.102 176.261 176.094 0.108 0.000 1.035 75 V CA -0.351 62.028 62.300 0.131 0.000 0.873 75 V CB 1.909 33.898 31.823 0.276 0.000 0.992 75 V HN 0.905 nan 8.190 nan 0.000 0.428 76 S N 3.502 119.273 115.700 0.119 0.000 2.740 76 S HA 0.785 5.255 4.470 0.000 0.000 0.300 76 S C -1.385 173.241 174.600 0.044 0.000 1.147 76 S CA -0.813 57.450 58.200 0.104 0.000 0.871 76 S CB 1.988 65.286 63.200 0.164 0.000 1.173 76 S HN 0.725 nan 8.310 nan 0.000 0.510 77 K N 1.073 121.420 120.400 -0.088 0.000 2.464 77 K HA 0.458 4.779 4.320 0.000 0.000 0.253 77 K C -1.634 174.805 176.600 -0.268 0.000 0.933 77 K CA -0.811 55.274 56.287 -0.336 0.000 0.801 77 K CB 1.956 34.190 32.500 -0.444 0.000 1.271 77 K HN 0.438 nan 8.250 nan 0.000 0.430 78 L N 3.184 124.086 121.223 -0.534 0.000 2.315 78 L HA 0.245 4.585 4.340 0.000 0.000 0.283 78 L C -0.273 176.680 176.870 0.138 0.000 1.089 78 L CA -0.092 54.612 54.840 -0.226 0.000 0.833 78 L CB 0.267 42.105 42.059 -0.369 0.000 1.170 78 L HN 0.651 nan 8.230 nan 0.000 0.442 79 W N 5.956 127.334 121.300 0.131 0.000 2.126 79 W HA 0.090 4.751 4.660 0.001 0.000 0.346 79 W C 0.907 177.466 176.519 0.067 0.000 1.279 79 W CA -0.788 56.627 57.345 0.116 0.000 1.259 79 W CB 1.261 30.759 29.460 0.064 0.000 1.133 79 W HN 0.720 nan 8.180 nan 0.000 0.592 80 C N 1.591 119.828 119.300 -1.771 0.000 2.403 80 C HA -0.243 4.217 4.460 0.000 0.000 0.279 80 C C 2.480 176.789 174.990 -1.134 0.000 1.269 80 C CA 1.974 59.918 59.018 -1.790 0.000 1.774 80 C CB -1.984 23.909 27.740 -3.078 0.000 1.993 80 C HN 0.751 nan 8.230 nan 0.000 0.496 81 T N -3.369 110.731 114.554 -0.756 0.000 3.215 81 T HA 0.011 4.361 4.350 0.000 0.000 0.254 81 T C 0.530 174.953 174.700 -0.462 0.000 1.149 81 T CA 0.711 62.548 62.100 -0.439 0.000 1.042 81 T CB -0.537 68.179 68.868 -0.253 0.000 0.966 81 T HN 0.641 nan 8.240 nan 0.000 0.534 82 Y N -0.601 119.703 120.300 0.007 0.000 2.706 82 Y HA 0.415 4.965 4.550 0.000 0.000 0.255 82 Y C 1.784 177.760 175.900 0.127 0.000 1.163 82 Y CA -1.409 56.741 58.100 0.084 0.000 1.174 82 Y CB -0.331 38.185 38.460 0.093 0.000 1.200 82 Y HN 0.396 nan 8.280 nan 0.000 0.544 83 H N 0.296 119.371 119.070 0.009 0.000 2.457 83 H HA -0.041 4.515 4.556 0.000 0.000 0.294 83 H C 0.188 175.538 175.328 0.037 0.000 1.064 83 H CA 0.420 56.470 56.048 0.004 0.000 1.330 83 H CB 0.422 30.154 29.762 -0.049 0.000 1.395 83 H HN 0.409 nan 8.280 nan 0.000 0.541 84 E N 1.528 121.823 120.200 0.160 0.000 2.452 84 E HA -0.058 4.293 4.350 0.000 0.000 0.261 84 E C 0.859 177.512 176.600 0.088 0.000 0.987 84 E CA -0.135 56.328 56.400 0.105 0.000 0.926 84 E CB 0.874 30.624 29.700 0.084 0.000 0.934 84 E HN 0.352 nan 8.360 nan 0.000 0.452 85 K N 2.113 122.551 120.400 0.063 0.000 2.089 85 K HA -0.190 4.131 4.320 0.000 0.000 0.210 85 K C 1.866 178.492 176.600 0.043 0.000 1.048 85 K CA 1.451 57.764 56.287 0.043 0.000 0.926 85 K CB -0.209 32.311 32.500 0.033 0.000 0.714 85 K HN 0.659 nan 8.250 nan 0.000 0.448 86 G N 0.571 109.400 108.800 0.049 0.000 2.776 86 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 86 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 86 G C 1.204 176.142 174.900 0.064 0.000 1.145 86 G CA 0.136 45.264 45.100 0.046 0.000 0.791 86 G HN 0.116 nan 8.290 nan 0.000 0.530 87 L N -0.201 121.078 121.223 0.095 0.000 2.638 87 L HA 0.148 4.488 4.340 0.000 0.000 0.232 87 L C 2.453 179.399 176.870 0.126 0.000 1.099 87 L CA -0.137 54.790 54.840 0.146 0.000 0.883 87 L CB 0.276 42.479 42.059 0.241 0.000 1.136 87 L HN 0.006 nan 8.230 nan 0.000 0.492 88 V N 0.704 120.671 119.914 0.088 0.000 2.261 88 V HA -0.310 3.810 4.120 0.000 0.000 0.246 88 V C 2.582 178.687 176.094 0.018 0.000 1.047 88 V CA 2.041 64.382 62.300 0.068 0.000 1.015 88 V CB -0.437 31.412 31.823 0.043 0.000 0.642 88 V HN 0.429 nan 8.190 nan 0.000 0.446 89 K N 0.284 120.678 120.400 -0.011 0.000 2.032 89 K HA -0.176 4.144 4.320 0.000 0.000 0.209 89 K C 2.180 178.732 176.600 -0.080 0.000 1.048 89 K CA 1.815 58.069 56.287 -0.055 0.000 0.927 89 K CB -0.736 31.736 32.500 -0.046 0.000 0.712 89 K HN 0.483 nan 8.250 nan 0.000 0.441 90 G N 0.221 108.990 108.800 -0.051 0.000 2.442 90 G HA2 -0.286 3.674 3.960 0.000 0.000 0.219 90 G HA3 -0.286 3.674 3.960 0.000 0.000 0.219 90 G C 1.543 176.348 174.900 -0.158 0.000 1.141 90 G CA 1.027 46.085 45.100 -0.070 0.000 0.763 90 G HN 0.469 nan 8.290 nan 0.000 0.554 91 A N -0.253 122.434 122.820 -0.222 0.000 1.898 91 A HA -0.068 4.252 4.320 0.000 0.000 0.216 91 A C 2.577 179.999 177.584 -0.271 0.000 1.181 91 A CA 1.733 53.501 52.037 -0.449 0.000 0.620 91 A CB -1.173 17.478 19.000 -0.581 0.000 0.819 91 A HN 0.503 nan 8.150 nan 0.000 0.442 92 C N -0.413 118.770 119.300 -0.196 0.000 2.429 92 C HA -0.139 4.321 4.460 0.000 0.000 0.277 92 C C 2.781 177.582 174.990 -0.315 0.000 1.262 92 C CA 1.640 60.409 59.018 -0.414 0.000 1.733 92 C CB -1.426 25.998 27.740 -0.526 0.000 2.010 92 C HN 0.686 nan 8.230 nan 0.000 0.483 93 Q N 0.063 119.733 119.800 -0.216 0.000 2.167 93 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 93 Q C 2.159 178.078 176.000 -0.135 0.000 0.970 93 Q CA 1.559 57.266 55.803 -0.160 0.000 0.855 93 Q CB -0.141 28.530 28.738 -0.112 0.000 0.911 93 Q HN 0.569 nan 8.270 nan 0.000 0.438 94 K N 0.440 120.749 120.400 -0.152 0.000 2.057 94 K HA -0.075 4.245 4.320 0.000 0.000 0.206 94 K C 1.896 178.452 176.600 -0.073 0.000 1.050 94 K CA 1.654 57.876 56.287 -0.109 0.000 0.935 94 K CB -0.454 31.946 32.500 -0.167 0.000 0.715 94 K HN -0.023 nan 8.250 nan 0.000 0.439 95 T N 1.094 115.582 114.554 -0.110 0.000 2.821 95 T HA -0.023 4.327 4.350 0.000 0.000 0.267 95 T C 1.605 176.261 174.700 -0.073 0.000 1.046 95 T CA 1.360 63.432 62.100 -0.046 0.000 1.139 95 T CB -0.151 68.693 68.868 -0.039 0.000 0.871 95 T HN 0.126 nan 8.240 nan 0.000 0.454 96 L N 0.593 121.738 121.223 -0.130 0.000 2.141 96 L HA -0.066 4.275 4.340 0.000 0.000 0.209 96 L C 2.802 179.624 176.870 -0.081 0.000 1.094 96 L CA 0.940 55.705 54.840 -0.126 0.000 0.763 96 L CB -0.457 41.511 42.059 -0.150 0.000 0.908 96 L HN 0.263 nan 8.230 nan 0.000 0.437 97 S N -0.370 115.293 115.700 -0.062 0.000 2.371 97 S HA -0.178 4.292 4.470 0.000 0.000 0.224 97 S C 1.636 176.227 174.600 -0.016 0.000 1.029 97 S CA 1.376 59.554 58.200 -0.036 0.000 0.978 97 S CB -0.132 63.053 63.200 -0.024 0.000 0.833 97 S HN 0.379 nan 8.310 nan 0.000 0.466 98 D N 1.330 121.730 120.400 0.001 0.000 2.117 98 D HA -0.023 4.617 4.640 0.000 0.000 0.197 98 D C 1.754 178.058 176.300 0.007 0.000 0.987 98 D CA 0.957 54.971 54.000 0.023 0.000 0.829 98 D CB -0.318 40.519 40.800 0.061 0.000 0.961 98 D HN 0.401 nan 8.370 nan 0.000 0.460 99 L N -0.160 121.056 121.223 -0.012 0.000 2.492 99 L HA 0.053 4.393 4.340 0.000 0.000 0.223 99 L C 0.423 177.266 176.870 -0.044 0.000 1.132 99 L CA 0.207 55.031 54.840 -0.026 0.000 0.850 99 L CB -0.210 41.822 42.059 -0.044 0.000 0.966 99 L HN -0.021 nan 8.230 nan 0.000 0.454 100 K N 0.544 120.917 120.400 -0.046 0.000 3.125 100 K HA -0.166 4.154 4.320 0.000 0.000 0.268 100 K C -0.527 176.027 176.600 -0.075 0.000 1.078 100 K CA 0.392 56.649 56.287 -0.049 0.000 0.775 100 K CB -1.717 30.763 32.500 -0.033 0.000 1.253 100 K HN 0.270 nan 8.250 nan 0.000 0.486 101 L N -0.497 120.662 121.223 -0.106 0.000 2.313 101 L HA 0.318 4.659 4.340 0.000 0.000 0.268 101 L C 0.912 177.701 176.870 -0.135 0.000 1.010 101 L CA -0.896 53.845 54.840 -0.164 0.000 0.814 101 L CB 1.303 43.212 42.059 -0.249 0.000 1.304 101 L HN -0.037 nan 8.230 nan 0.000 0.441 102 D N -0.774 119.549 120.400 -0.128 0.000 2.366 102 D HA 0.090 4.730 4.640 0.000 0.000 0.205 102 D C -0.678 175.650 176.300 0.046 0.000 1.022 102 D CA 0.905 54.894 54.000 -0.019 0.000 0.868 102 D CB 0.434 41.272 40.800 0.063 0.000 0.953 102 D HN 0.413 nan 8.370 nan 0.000 0.514 103 Y N -1.735 118.494 120.300 -0.118 0.000 2.624 103 Y HA 0.539 5.089 4.550 0.000 0.000 0.334 103 Y C -1.735 174.064 175.900 -0.169 0.000 1.155 103 Y CA -1.375 56.634 58.100 -0.151 0.000 1.046 103 Y CB 0.832 39.207 38.460 -0.142 0.000 1.316 103 Y HN -0.341 nan 8.280 nan 0.000 0.457 104 L N 2.210 123.393 121.223 -0.066 0.000 2.331 104 L HA 0.404 4.744 4.340 0.000 0.000 0.275 104 L C -0.267 176.560 176.870 -0.071 0.000 1.022 104 L CA -0.604 54.135 54.840 -0.169 0.000 0.812 104 L CB 1.893 43.851 42.059 -0.169 0.000 1.257 104 L HN 0.851 nan 8.230 nan 0.000 0.435 105 D N 1.148 121.387 120.400 -0.268 0.000 2.234 105 D HA 0.080 4.720 4.640 0.000 0.000 0.205 105 D C -0.404 175.638 176.300 -0.430 0.000 0.962 105 D CA 0.918 54.642 54.000 -0.459 0.000 0.855 105 D CB 0.388 40.452 40.800 -1.227 0.000 0.951 105 D HN 0.060 nan 8.370 nan 0.000 0.500 106 L N -0.448 120.609 121.223 -0.277 0.000 2.526 106 L HA 0.404 4.744 4.340 0.000 0.000 0.263 106 L C -2.283 174.633 176.870 0.076 0.000 0.943 106 L CA -1.079 53.729 54.840 -0.053 0.000 0.859 106 L CB 1.662 43.769 42.059 0.080 0.000 1.313 106 L HN -0.180 nan 8.230 nan 0.000 0.406 107 Y N 5.019 125.267 120.300 -0.087 0.000 2.361 107 Y HA 0.764 5.314 4.550 0.000 0.000 0.337 107 Y C -1.539 174.317 175.900 -0.074 0.000 0.965 107 Y CA -1.093 56.952 58.100 -0.093 0.000 1.091 107 Y CB 1.492 39.878 38.460 -0.123 0.000 1.182 107 Y HN 0.583 nan 8.280 nan 0.000 0.450 108 L N 6.407 127.459 121.223 -0.285 0.000 2.334 108 L HA 0.553 4.893 4.340 0.000 0.000 0.273 108 L C -0.418 176.221 176.870 -0.385 0.000 1.013 108 L CA -1.147 53.535 54.840 -0.264 0.000 0.816 108 L CB 2.202 44.145 42.059 -0.192 0.000 1.278 108 L HN 0.516 nan 8.230 nan 0.000 0.431 109 I N 1.457 121.886 120.570 -0.235 0.000 2.436 109 I HA -0.016 4.155 4.170 0.000 0.000 0.289 109 I C 1.268 177.365 176.117 -0.034 0.000 1.083 109 I CA 0.098 61.306 61.300 -0.153 0.000 1.372 109 I CB 0.737 38.707 38.000 -0.049 0.000 1.408 109 I HN 0.729 nan 8.210 nan 0.000 0.516 110 H N 5.844 124.860 119.070 -0.090 0.000 2.319 110 H HA -0.092 4.464 4.556 0.000 0.000 0.299 110 H C -0.372 174.827 175.328 -0.214 0.000 1.092 110 H CA 1.455 57.446 56.048 -0.095 0.000 1.302 110 H CB 0.416 30.247 29.762 0.114 0.000 1.373 110 H HN 0.527 nan 8.280 nan 0.000 0.497 111 W N -1.369 119.990 121.300 0.098 0.000 3.127 111 W HA 0.252 4.912 4.660 -0.000 0.000 0.330 111 W C -1.786 174.768 176.519 0.058 0.000 1.187 111 W CA -2.112 55.234 57.345 0.001 0.000 1.198 111 W CB 1.379 30.645 29.460 -0.323 0.000 1.408 111 W HN -0.140 nan 8.180 nan 0.000 0.529 112 P HA -0.079 nan 4.420 nan 0.000 0.225 112 P C 0.570 177.779 177.300 -0.152 0.000 1.148 112 P CA 1.130 63.999 63.100 -0.385 0.000 0.779 112 P CB -0.060 30.969 31.700 -1.118 0.000 0.780 113 T N -1.675 112.718 114.554 -0.267 0.000 2.729 113 T HA 0.547 4.897 4.350 0.000 0.000 0.296 113 T C 0.634 174.840 174.700 -0.824 0.000 0.928 113 T CA -0.735 60.985 62.100 -0.633 0.000 1.045 113 T CB 1.131 69.495 68.868 -0.840 0.000 0.902 113 T HN 0.006 nan 8.240 nan 0.000 0.500 114 G N 2.938 111.444 108.800 -0.490 0.000 2.356 114 G HA2 0.597 4.557 3.960 0.000 0.000 0.298 114 G HA3 0.597 4.557 3.960 0.000 0.000 0.298 114 G C -0.739 174.115 174.900 -0.077 0.000 1.145 114 G CA -0.962 43.726 45.100 -0.687 0.000 0.850 114 G HN 0.754 nan 8.290 nan 0.000 0.487 115 F N 0.077 119.789 119.950 -0.398 0.000 2.557 115 F HA 0.467 4.994 4.527 -0.000 0.000 0.336 115 F C 0.814 176.520 175.800 -0.156 0.000 1.058 115 F CA -1.399 56.467 58.000 -0.224 0.000 0.988 115 F CB 2.012 40.843 39.000 -0.282 0.000 1.275 115 F HN 0.235 nan 8.300 nan 0.000 0.488 116 K N 3.503 123.983 120.400 0.133 0.000 2.451 116 K HA 0.104 4.424 4.320 0.000 0.000 0.280 116 K C -2.386 174.232 176.600 0.030 0.000 1.020 116 K CA -1.332 54.987 56.287 0.053 0.000 1.008 116 K CB 0.420 32.941 32.500 0.036 0.000 0.917 116 K HN 0.163 nan 8.250 nan 0.000 0.478 117 P HA 0.188 nan 4.420 nan 0.000 0.272 117 P C -0.185 177.112 177.300 -0.004 0.000 1.223 117 P CA -0.074 63.000 63.100 -0.043 0.000 0.784 117 P CB 1.169 32.855 31.700 -0.024 0.000 0.923 118 G N 1.261 110.057 108.800 -0.008 0.000 2.359 118 G HA2 -0.007 3.953 3.960 0.000 0.000 0.293 118 G HA3 -0.007 3.953 3.960 0.000 0.000 0.293 118 G C 0.339 175.273 174.900 0.056 0.000 1.300 118 G CA -0.576 44.544 45.100 0.033 0.000 0.888 118 G HN 0.264 nan 8.290 nan 0.000 0.541 119 K N -0.099 120.335 120.400 0.056 0.000 2.097 119 K HA -0.016 4.304 4.320 0.000 0.000 0.206 119 K C 0.784 177.387 176.600 0.006 0.000 1.049 119 K CA 0.971 57.284 56.287 0.044 0.000 0.933 119 K CB -0.085 32.420 32.500 0.010 0.000 0.717 119 K HN 0.456 nan 8.250 nan 0.000 0.442 120 E N 0.541 120.766 120.200 0.041 0.000 2.344 120 E HA 0.002 4.353 4.350 0.000 0.000 0.270 120 E C 0.592 177.353 176.600 0.269 0.000 1.021 120 E CA -0.138 56.303 56.400 0.068 0.000 0.887 120 E CB 0.268 30.029 29.700 0.102 0.000 0.997 120 E HN -0.067 nan 8.360 nan 0.000 0.429 121 F N 2.005 122.089 119.950 0.223 0.000 2.234 121 F HA 0.033 4.560 4.527 0.000 0.000 0.299 121 F C 0.679 176.756 175.800 0.463 0.000 1.087 121 F CA 0.661 58.847 58.000 0.310 0.000 1.340 121 F CB -0.085 38.961 39.000 0.076 0.000 1.031 121 F HN 0.364 nan 8.300 nan 0.000 0.500 122 F N 1.805 122.042 119.950 0.480 0.000 2.564 122 F HA 0.339 4.866 4.527 0.000 0.000 0.361 122 F C -2.275 173.580 175.800 0.092 0.000 1.161 122 F CA -2.743 55.431 58.000 0.290 0.000 1.198 122 F CB 0.494 39.604 39.000 0.184 0.000 1.424 122 F HN -0.272 nan 8.300 nan 0.000 0.517 123 P HA 0.215 nan 4.420 nan 0.000 0.276 123 P C -0.715 176.590 177.300 0.009 0.000 1.243 123 P CA 0.160 63.311 63.100 0.085 0.000 0.768 123 P CB 1.551 33.292 31.700 0.069 0.000 0.856 124 L N 2.589 123.820 121.223 0.013 0.000 2.303 124 L HA 0.471 4.812 4.340 0.000 0.000 0.266 124 L C 0.785 177.641 176.870 -0.024 0.000 1.011 124 L CA -1.011 53.815 54.840 -0.023 0.000 0.818 124 L CB 1.578 43.628 42.059 -0.015 0.000 1.326 124 L HN 0.370 nan 8.230 nan 0.000 0.435 125 D N -1.302 119.077 120.400 -0.036 0.000 2.549 125 D HA 0.154 4.794 4.640 0.000 0.000 0.270 125 D C -0.470 175.815 176.300 -0.026 0.000 1.181 125 D CA -0.756 53.226 54.000 -0.030 0.000 1.070 125 D CB 0.371 41.148 40.800 -0.037 0.000 1.154 125 D HN 0.434 nan 8.370 nan 0.000 0.602 126 E N -0.878 119.308 120.200 -0.022 0.000 2.323 126 E HA 0.276 4.626 4.350 0.000 0.000 0.313 126 E C -0.177 176.409 176.600 -0.023 0.000 1.236 126 E CA -0.008 56.380 56.400 -0.020 0.000 1.333 126 E CB -0.421 29.269 29.700 -0.016 0.000 1.138 126 E HN 0.416 nan 8.360 nan 0.000 0.492 127 S N -0.332 115.352 115.700 -0.027 0.000 3.029 127 S HA 0.106 4.576 4.470 0.000 0.000 0.146 127 S C 1.097 175.675 174.600 -0.038 0.000 0.800 127 S CA 0.578 58.759 58.200 -0.031 0.000 1.619 127 S CB -0.579 62.600 63.200 -0.033 0.000 1.119 127 S HN 0.705 nan 8.310 nan 0.000 0.632 128 G N 2.506 111.283 108.800 -0.039 0.000 2.611 128 G HA2 -0.246 3.714 3.960 0.000 0.000 0.208 128 G HA3 -0.246 3.714 3.960 0.000 0.000 0.208 128 G C -0.181 174.681 174.900 -0.063 0.000 1.201 128 G CA -0.070 45.001 45.100 -0.048 0.000 0.739 128 G HN 0.732 nan 8.290 nan 0.000 0.528 129 N N 1.406 120.063 118.700 -0.071 0.000 2.098 129 N HA 0.096 4.836 4.740 0.000 0.000 0.268 129 N C 0.692 176.137 175.510 -0.108 0.000 1.238 129 N CA 1.031 54.027 53.050 -0.091 0.000 0.822 129 N CB 0.850 39.288 38.487 -0.082 0.000 1.063 129 N HN 0.447 nan 8.380 nan 0.000 0.471 130 V N 2.025 121.842 119.914 -0.161 0.000 2.811 130 V HA 0.000 4.120 4.120 0.000 0.000 0.302 130 V C 0.729 176.699 176.094 -0.205 0.000 1.063 130 V CA -0.442 61.700 62.300 -0.264 0.000 1.088 130 V CB 1.312 32.784 31.823 -0.584 0.000 0.982 130 V HN 0.333 nan 8.190 nan 0.000 0.485 131 V N 7.811 127.620 119.914 -0.175 0.000 2.339 131 V HA 0.213 4.333 4.120 0.000 0.000 0.261 131 V C -1.960 174.101 176.094 -0.055 0.000 1.058 131 V CA -1.399 60.846 62.300 -0.092 0.000 0.897 131 V CB 0.741 32.535 31.823 -0.049 0.000 1.052 131 V HN 0.808 nan 8.190 nan 0.000 0.480 132 P HA 0.191 nan 4.420 nan 0.000 0.272 132 P C -0.337 176.984 177.300 0.034 0.000 1.254 132 P CA -0.133 62.993 63.100 0.042 0.000 0.795 132 P CB 0.503 32.056 31.700 -0.245 0.000 1.022 133 S N -0.958 114.786 115.700 0.074 0.000 2.532 133 S HA 0.404 4.874 4.470 0.000 0.000 0.301 133 S C -0.046 174.567 174.600 0.021 0.000 1.083 133 S CA -0.626 57.596 58.200 0.038 0.000 1.025 133 S CB 0.899 64.123 63.200 0.040 0.000 1.056 133 S HN 0.439 nan 8.310 nan 0.000 0.494 134 D N 0.909 121.315 120.400 0.010 0.000 2.663 134 D HA 0.118 4.758 4.640 0.000 0.000 0.243 134 D C 0.536 176.855 176.300 0.031 0.000 1.218 134 D CA -0.315 53.688 54.000 0.005 0.000 0.846 134 D CB -0.883 39.914 40.800 -0.004 0.000 1.014 134 D HN 0.587 nan 8.370 nan 0.000 0.476 135 T N -1.504 113.086 114.554 0.059 0.000 2.907 135 T HA 0.402 4.752 4.350 0.000 0.000 0.284 135 T C 0.170 174.930 174.700 0.101 0.000 1.004 135 T CA -1.184 60.967 62.100 0.085 0.000 1.063 135 T CB 1.587 70.529 68.868 0.122 0.000 0.992 135 T HN 0.296 nan 8.240 nan 0.000 0.483 136 N N 2.695 121.450 118.700 0.091 0.000 2.370 136 N HA 0.213 4.953 4.740 0.000 0.000 0.303 136 N C 1.532 177.111 175.510 0.114 0.000 1.103 136 N CA -1.077 52.027 53.050 0.090 0.000 0.848 136 N CB 1.969 40.490 38.487 0.057 0.000 1.235 136 N HN 0.873 nan 8.380 nan 0.000 0.496 137 I N -1.063 119.576 120.570 0.116 0.000 2.300 137 I HA -0.298 3.872 4.170 0.000 0.000 0.252 137 I C 1.372 177.599 176.117 0.184 0.000 1.119 137 I CA 1.283 62.676 61.300 0.155 0.000 1.384 137 I CB -0.245 37.839 38.000 0.140 0.000 1.062 137 I HN 0.402 nan 8.210 nan 0.000 0.426 138 L N 0.819 122.125 121.223 0.138 0.000 2.056 138 L HA -0.160 4.180 4.340 0.000 0.000 0.207 138 L C 2.330 179.303 176.870 0.171 0.000 1.078 138 L CA 1.411 56.347 54.840 0.159 0.000 0.749 138 L CB -0.886 41.230 42.059 0.096 0.000 0.901 138 L HN 0.263 nan 8.230 nan 0.000 0.433 139 D N -0.413 120.058 120.400 0.118 0.000 2.117 139 D HA -0.133 4.507 4.640 0.000 0.000 0.198 139 D C 2.202 178.558 176.300 0.093 0.000 0.982 139 D CA 1.500 55.556 54.000 0.094 0.000 0.828 139 D CB -0.219 40.623 40.800 0.070 0.000 0.967 139 D HN 0.184 nan 8.370 nan 0.000 0.464 140 T N 0.277 114.889 114.554 0.096 0.000 2.759 140 T HA -0.182 4.168 4.350 0.000 0.000 0.269 140 T C 1.632 176.373 174.700 0.070 0.000 1.042 140 T CA 0.758 62.882 62.100 0.039 0.000 1.140 140 T CB -0.262 68.569 68.868 -0.062 0.000 0.864 140 T HN 0.377 nan 8.240 nan 0.000 0.455 141 W N 1.718 123.009 121.300 -0.016 0.000 2.381 141 W HA -0.108 4.552 4.660 0.000 0.000 0.301 141 W C 2.566 179.094 176.519 0.015 0.000 1.205 141 W CA 1.031 58.372 57.345 -0.006 0.000 1.285 141 W CB -0.388 29.081 29.460 0.014 0.000 1.133 141 W HN 0.304 nan 8.180 nan 0.000 0.521 142 A N 1.001 123.856 122.820 0.057 0.000 1.908 142 A HA -0.167 4.153 4.320 0.000 0.000 0.218 142 A C 2.104 179.628 177.584 -0.100 0.000 1.181 142 A CA 2.752 54.775 52.037 -0.024 0.000 0.627 142 A CB -1.308 17.716 19.000 0.040 0.000 0.818 142 A HN 0.317 nan 8.150 nan 0.000 0.445 143 A N -1.138 121.634 122.820 -0.080 0.000 1.969 143 A HA -0.055 4.265 4.320 0.000 0.000 0.218 143 A C 2.160 179.656 177.584 -0.148 0.000 1.169 143 A CA 1.720 53.709 52.037 -0.080 0.000 0.635 143 A CB -0.429 18.550 19.000 -0.036 0.000 0.810 143 A HN 0.457 nan 8.150 nan 0.000 0.445 144 M N -0.413 119.024 119.600 -0.273 0.000 2.132 144 M HA -0.114 4.366 4.480 0.000 0.000 0.263 144 M C 1.835 177.891 176.300 -0.406 0.000 1.065 144 M CA 1.378 56.451 55.300 -0.379 0.000 1.122 144 M CB -1.299 30.893 32.600 -0.679 0.000 1.365 144 M HN 0.532 nan 8.290 nan 0.000 0.411 145 E N 0.277 120.208 120.200 -0.449 0.000 2.153 145 E HA -0.181 4.169 4.350 0.000 0.000 0.194 145 E C 1.859 178.431 176.600 -0.046 0.000 0.988 145 E CA 0.889 57.190 56.400 -0.166 0.000 0.811 145 E CB -0.115 29.571 29.700 -0.023 0.000 0.746 145 E HN 0.571 nan 8.360 nan 0.000 0.466 146 E N 0.691 120.845 120.200 -0.076 0.000 2.160 146 E HA -0.184 4.167 4.350 0.000 0.000 0.195 146 E C 2.172 178.729 176.600 -0.071 0.000 0.991 146 E CA 0.698 57.072 56.400 -0.043 0.000 0.810 146 E CB -0.106 29.568 29.700 -0.044 0.000 0.742 146 E HN 0.328 nan 8.360 nan 0.000 0.466 147 L N 0.462 121.619 121.223 -0.111 0.000 2.083 147 L HA -0.170 4.170 4.340 0.000 0.000 0.209 147 L C 2.493 179.271 176.870 -0.153 0.000 1.083 147 L CA 0.700 55.462 54.840 -0.131 0.000 0.752 147 L CB -0.518 41.455 42.059 -0.144 0.000 0.899 147 L HN 0.029 nan 8.230 nan 0.000 0.433 148 V N -0.284 119.512 119.914 -0.196 0.000 2.307 148 V HA -0.269 3.851 4.120 0.000 0.000 0.245 148 V C 1.991 177.977 176.094 -0.180 0.000 1.045 148 V CA 1.871 64.008 62.300 -0.273 0.000 1.024 148 V CB -0.500 30.994 31.823 -0.548 0.000 0.651 148 V HN 0.417 nan 8.190 nan 0.000 0.449 149 D N -0.147 120.206 120.400 -0.078 0.000 2.310 149 D HA -0.119 4.521 4.640 0.000 0.000 0.212 149 D C 1.954 178.229 176.300 -0.041 0.000 0.965 149 D CA 0.867 54.860 54.000 -0.012 0.000 0.879 149 D CB -0.061 40.774 40.800 0.059 0.000 0.921 149 D HN 0.593 nan 8.370 nan 0.000 0.510 150 E N -0.754 119.407 120.200 -0.065 0.000 2.474 150 E HA 0.224 4.574 4.350 0.000 0.000 0.195 150 E C 1.240 177.795 176.600 -0.076 0.000 1.039 150 E CA 0.272 56.634 56.400 -0.063 0.000 0.881 150 E CB 0.654 30.315 29.700 -0.065 0.000 0.970 150 E HN 0.217 nan 8.360 nan 0.000 0.486 151 G N 1.003 109.745 108.800 -0.098 0.000 2.176 151 G HA2 -0.276 3.685 3.960 0.000 0.000 0.253 151 G HA3 -0.276 3.685 3.960 0.000 0.000 0.253 151 G C 0.830 175.671 174.900 -0.098 0.000 0.979 151 G CA 0.174 45.211 45.100 -0.106 0.000 0.641 151 G HN 0.194 nan 8.290 nan 0.000 0.530 152 L N 0.272 121.430 121.223 -0.108 0.000 2.156 152 L HA 0.387 4.727 4.340 0.000 0.000 0.208 152 L C 1.611 178.411 176.870 -0.116 0.000 1.095 152 L CA 2.043 56.815 54.840 -0.114 0.000 0.770 152 L CB 0.082 42.044 42.059 -0.163 0.000 0.914 152 L HN 0.923 nan 8.230 nan 0.000 0.439 153 V N -5.598 114.235 119.914 -0.136 0.000 2.925 153 V HA 0.408 4.528 4.120 0.000 0.000 0.311 153 V C 0.537 176.545 176.094 -0.142 0.000 1.104 153 V CA -0.984 61.245 62.300 -0.119 0.000 0.954 153 V CB 1.981 33.718 31.823 -0.144 0.000 1.022 153 V HN 0.022 nan 8.190 nan 0.000 0.427 154 K N 1.717 122.043 120.400 -0.124 0.000 2.314 154 K HA 0.632 4.952 4.320 0.000 0.000 0.198 154 K C 0.546 177.046 176.600 -0.166 0.000 1.045 154 K CA 1.180 57.364 56.287 -0.172 0.000 0.988 154 K CB 0.768 33.167 32.500 -0.168 0.000 0.783 154 K HN 1.047 nan 8.250 nan 0.000 0.484 155 A N 1.182 123.926 122.820 -0.127 0.000 2.606 155 A HA 0.631 4.951 4.320 0.000 0.000 0.293 155 A C -1.184 176.372 177.584 -0.048 0.000 1.082 155 A CA -0.950 51.038 52.037 -0.081 0.000 0.685 155 A CB 1.105 20.111 19.000 0.010 0.000 1.284 155 A HN 0.199 nan 8.150 nan 0.000 0.408 156 I N -1.284 119.278 120.570 -0.012 0.000 2.892 156 I HA 1.003 5.173 4.170 0.000 0.000 0.306 156 I C 0.192 176.427 176.117 0.197 0.000 1.078 156 I CA -0.869 60.434 61.300 0.005 0.000 1.032 156 I CB 2.278 40.123 38.000 -0.257 0.000 1.229 156 I HN 0.967 nan 8.210 nan 0.000 0.435 157 G N 2.975 111.896 108.800 0.202 0.000 2.706 157 G HA2 0.728 4.688 3.960 0.000 0.000 0.307 157 G HA3 0.728 4.688 3.960 0.000 0.000 0.307 157 G C -1.246 173.680 174.900 0.043 0.000 1.307 157 G CA -0.827 44.383 45.100 0.182 0.000 0.790 157 G HN 0.958 nan 8.290 nan 0.000 0.503 158 I N -2.874 117.575 120.570 -0.202 0.000 3.145 158 I HA 0.901 5.071 4.170 0.000 0.000 0.313 158 I C -0.902 175.017 176.117 -0.330 0.000 1.122 158 I CA -1.132 59.859 61.300 -0.516 0.000 0.987 158 I CB 2.155 39.403 38.000 -1.254 0.000 1.236 158 I HN 0.643 nan 8.210 nan 0.000 0.453 159 S N 1.869 117.413 115.700 -0.260 0.000 2.546 159 S HA 0.420 4.890 4.470 0.000 0.000 0.272 159 S C -0.377 174.246 174.600 0.037 0.000 1.140 159 S CA -0.445 57.707 58.200 -0.081 0.000 0.920 159 S CB 0.840 63.949 63.200 -0.152 0.000 1.083 159 S HN 0.906 nan 8.310 nan 0.000 0.476 160 N N 1.315 120.047 118.700 0.053 0.000 2.776 160 N HA -0.153 4.587 4.740 0.000 0.000 0.250 160 N C -0.983 174.665 175.510 0.230 0.000 1.112 160 N CA 0.986 54.078 53.050 0.070 0.000 0.733 160 N CB -1.705 36.478 38.487 -0.507 0.000 1.097 160 N HN 0.628 nan 8.380 nan 0.000 0.558 161 F N 1.282 121.211 119.950 -0.036 0.000 2.408 161 F HA 0.245 4.772 4.527 0.000 0.000 0.344 161 F C 1.393 177.180 175.800 -0.023 0.000 1.112 161 F CA -1.174 56.792 58.000 -0.057 0.000 1.096 161 F CB 0.860 39.818 39.000 -0.071 0.000 1.129 161 F HN 0.033 nan 8.300 nan 0.000 0.486 162 N N 1.487 120.198 118.700 0.018 0.000 2.379 162 N HA -0.032 4.708 4.740 0.000 0.000 0.260 162 N C 1.082 176.530 175.510 -0.102 0.000 1.254 162 N CA -0.279 52.765 53.050 -0.010 0.000 0.958 162 N CB 0.054 38.489 38.487 -0.086 0.000 1.208 162 N HN 0.664 nan 8.380 nan 0.000 0.532 163 H N -0.438 118.404 119.070 -0.380 0.000 2.457 163 H HA -0.003 4.553 4.556 0.000 0.000 0.294 163 H C 1.186 176.170 175.328 -0.574 0.000 1.064 163 H CA 1.190 56.858 56.048 -0.633 0.000 1.330 163 H CB -0.222 28.907 29.762 -1.054 0.000 1.395 163 H HN 0.526 nan 8.280 nan 0.000 0.541 164 L N 0.308 120.915 121.223 -1.027 0.000 2.156 164 L HA -0.090 4.250 4.340 0.000 0.000 0.208 164 L C 2.793 179.449 176.870 -0.357 0.000 1.095 164 L CA 0.912 55.317 54.840 -0.725 0.000 0.770 164 L CB -0.349 41.360 42.059 -0.584 0.000 0.914 164 L HN 0.233 nan 8.230 nan 0.000 0.439 165 Q N -0.427 119.205 119.800 -0.280 0.000 2.123 165 Q HA -0.117 4.223 4.340 0.000 0.000 0.199 165 Q C 2.392 178.414 176.000 0.037 0.000 0.966 165 Q CA 1.077 56.785 55.803 -0.158 0.000 0.845 165 Q CB 0.020 28.573 28.738 -0.309 0.000 0.907 165 Q HN 0.323 nan 8.270 nan 0.000 0.439 166 V N 1.075 121.025 119.914 0.059 0.000 2.295 166 V HA -0.274 3.846 4.120 0.000 0.000 0.246 166 V C 2.107 178.232 176.094 0.052 0.000 1.049 166 V CA 2.058 64.424 62.300 0.110 0.000 1.024 166 V CB -0.524 31.431 31.823 0.220 0.000 0.648 166 V HN 0.400 nan 8.190 nan 0.000 0.447 167 E N -0.497 119.710 120.200 0.013 0.000 2.118 167 E HA -0.310 4.040 4.350 0.000 0.000 0.195 167 E C 2.152 178.737 176.600 -0.026 0.000 0.992 167 E CA 1.749 58.169 56.400 0.033 0.000 0.804 167 E CB -0.155 29.516 29.700 -0.049 0.000 0.741 167 E HN 0.488 nan 8.360 nan 0.000 0.458 168 M N 0.318 119.883 119.600 -0.060 0.000 2.082 168 M HA -0.193 4.287 4.480 0.000 0.000 0.258 168 M C 1.856 178.120 176.300 -0.060 0.000 1.069 168 M CA 1.598 56.865 55.300 -0.054 0.000 1.102 168 M CB -0.065 32.501 32.600 -0.056 0.000 1.336 168 M HN 0.189 nan 8.290 nan 0.000 0.404 169 I N -0.865 119.644 120.570 -0.102 0.000 2.193 169 I HA -0.290 3.880 4.170 0.000 0.000 0.240 169 I C 2.047 178.048 176.117 -0.193 0.000 1.084 169 I CA 1.141 62.299 61.300 -0.237 0.000 1.365 169 I CB -0.625 37.064 38.000 -0.519 0.000 1.064 169 I HN 0.276 nan 8.210 nan 0.000 0.410 170 L N 0.842 121.984 121.223 -0.134 0.000 2.189 170 L HA -0.221 4.119 4.340 0.000 0.000 0.214 170 L C 1.506 178.351 176.870 -0.041 0.000 1.097 170 L CA 1.180 55.974 54.840 -0.076 0.000 0.764 170 L CB -0.711 41.337 42.059 -0.018 0.000 0.900 170 L HN 0.379 nan 8.230 nan 0.000 0.436 171 N N -0.159 118.520 118.700 -0.034 0.000 2.270 171 N HA 0.005 4.745 4.740 0.000 0.000 0.198 171 N C 0.431 175.933 175.510 -0.013 0.000 1.117 171 N CA 0.175 53.216 53.050 -0.016 0.000 0.845 171 N CB 0.196 38.676 38.487 -0.011 0.000 0.980 171 N HN 0.276 nan 8.380 nan 0.000 0.486 172 K N 3.115 123.504 120.400 -0.019 0.000 2.447 172 K HA 0.054 4.374 4.320 0.000 0.000 0.281 172 K C -2.277 174.333 176.600 0.017 0.000 1.031 172 K CA -1.039 55.253 56.287 0.008 0.000 1.019 172 K CB 0.590 33.109 32.500 0.032 0.000 0.918 172 K HN -0.020 nan 8.250 nan 0.000 0.476 173 P HA 0.017 nan 4.420 nan 0.000 0.268 173 P C 0.363 177.676 177.300 0.020 0.000 1.204 173 P CA 0.530 63.638 63.100 0.014 0.000 0.768 173 P CB 0.778 32.485 31.700 0.012 0.000 0.842 174 G N 1.662 110.468 108.800 0.010 0.000 2.184 174 G HA2 -0.292 3.668 3.960 0.000 0.000 0.264 174 G HA3 -0.292 3.668 3.960 0.000 0.000 0.264 174 G C 0.032 174.939 174.900 0.012 0.000 0.975 174 G CA 0.064 45.168 45.100 0.006 0.000 0.642 174 G HN 0.647 nan 8.290 nan 0.000 0.536 175 L N 0.604 121.845 121.223 0.030 0.000 2.667 175 L HA 0.338 4.678 4.340 0.000 0.000 0.278 175 L C 1.465 178.336 176.870 0.001 0.000 1.217 175 L CA 1.906 56.784 54.840 0.064 0.000 0.935 175 L CB 0.434 42.518 42.059 0.042 0.000 1.193 175 L HN 0.307 nan 8.230 nan 0.000 0.493 176 K N 3.909 124.291 120.400 -0.031 0.000 2.214 176 K HA 0.111 4.431 4.320 0.000 0.000 0.201 176 K C -0.504 175.807 176.600 -0.483 0.000 1.049 176 K CA 0.255 56.352 56.287 -0.318 0.000 0.978 176 K CB 0.244 32.450 32.500 -0.492 0.000 0.842 176 K HN 0.634 nan 8.250 nan 0.000 0.474 177 Y N 1.728 122.146 120.300 0.198 0.000 2.338 177 Y HA 0.307 4.857 4.550 0.001 0.000 0.333 177 Y C -0.663 175.457 175.900 0.366 0.000 0.968 177 Y CA -1.232 56.994 58.100 0.210 0.000 1.123 177 Y CB 1.758 40.299 38.460 0.134 0.000 1.165 177 Y HN -0.226 nan 8.280 nan 0.000 0.452 178 K N 4.322 124.931 120.400 0.348 0.000 2.168 178 K HA 0.273 4.594 4.320 0.000 0.000 0.258 178 K C -2.584 174.183 176.600 0.278 0.000 1.010 178 K CA -1.818 54.595 56.287 0.209 0.000 0.929 178 K CB 0.141 32.691 32.500 0.084 0.000 0.998 178 K HN 0.287 nan 8.250 nan 0.000 0.479 179 P HA -0.033 nan 4.420 nan 0.000 0.267 179 P C -0.484 176.866 177.300 0.085 0.000 1.205 179 P CA 0.194 63.341 63.100 0.078 0.000 0.765 179 P CB 1.101 32.627 31.700 -0.290 0.000 0.828 180 A N 3.594 126.491 122.820 0.128 0.000 2.072 180 A HA 0.216 4.537 4.320 0.000 0.000 0.216 180 A C 0.744 178.357 177.584 0.049 0.000 1.156 180 A CA 1.044 53.131 52.037 0.084 0.000 0.701 180 A CB 0.108 19.169 19.000 0.102 0.000 0.816 180 A HN 0.434 nan 8.150 nan 0.000 0.458 181 V N -0.633 119.305 119.914 0.039 0.000 3.087 181 V HA 0.326 4.446 4.120 0.000 0.000 0.306 181 V C -1.045 175.035 176.094 -0.024 0.000 1.187 181 V CA -0.987 61.323 62.300 0.017 0.000 0.999 181 V CB 2.091 33.941 31.823 0.044 0.000 1.049 181 V HN 0.453 nan 8.190 nan 0.000 0.431 182 N N 1.831 120.520 118.700 -0.018 0.000 2.461 182 N HA 0.373 5.113 4.740 0.000 0.000 0.284 182 N C -1.090 174.428 175.510 0.013 0.000 1.049 182 N CA -0.448 52.583 53.050 -0.033 0.000 0.889 182 N CB 1.809 40.297 38.487 0.001 0.000 1.365 182 N HN 0.819 nan 8.380 nan 0.000 0.499 183 Q N 5.615 125.432 119.800 0.028 0.000 2.331 183 Q HA 0.442 4.782 4.340 0.000 0.000 0.257 183 Q C -0.788 175.297 176.000 0.140 0.000 0.957 183 Q CA -0.526 55.339 55.803 0.103 0.000 0.923 183 Q CB 0.729 29.542 28.738 0.125 0.000 1.212 183 Q HN 0.659 nan 8.270 nan 0.000 0.443 184 I N -0.416 120.174 120.570 0.033 0.000 3.074 184 I HA 0.552 4.722 4.170 0.000 0.000 0.310 184 I C -0.652 175.040 176.117 -0.707 0.000 1.153 184 I CA -1.266 59.919 61.300 -0.191 0.000 0.993 184 I CB 2.043 39.978 38.000 -0.108 0.000 1.237 184 I HN 0.522 nan 8.210 nan 0.000 0.443 185 E N 1.989 121.474 120.200 -1.191 0.000 2.376 185 E HA 0.288 4.638 4.350 0.000 0.000 0.266 185 E C -1.547 174.748 176.600 -0.509 0.000 1.009 185 E CA -0.171 55.547 56.400 -1.136 0.000 0.902 185 E CB 1.045 30.296 29.700 -0.749 0.000 0.972 185 E HN 0.716 nan 8.360 nan 0.000 0.439 186 C N 5.573 124.671 119.300 -0.337 0.000 2.832 186 C HA 0.568 5.028 4.460 0.000 0.000 0.383 186 C C -1.705 173.200 174.990 -0.141 0.000 1.046 186 C CA -0.374 58.470 59.018 -0.291 0.000 1.242 186 C CB -0.012 27.606 27.740 -0.204 0.000 1.693 186 C HN 1.048 nan 8.230 nan 0.000 0.497 187 H N 2.343 121.473 119.070 0.099 0.000 2.887 187 H HA 0.481 5.037 4.556 0.000 0.000 0.290 187 H C -2.925 172.577 175.328 0.290 0.000 1.429 187 H CA -1.245 54.921 56.048 0.197 0.000 1.137 187 H CB -0.074 29.785 29.762 0.163 0.000 1.824 187 H HN 0.064 nan 8.280 nan 0.000 0.520 188 P HA -0.128 nan 4.420 nan 0.000 0.223 188 P C 0.174 177.737 177.300 0.440 0.000 1.144 188 P CA 1.401 64.671 63.100 0.283 0.000 0.783 188 P CB -0.010 31.704 31.700 0.023 0.000 0.771 189 Y N -2.005 118.639 120.300 0.573 0.000 2.462 189 Y HA 0.344 4.894 4.550 0.000 0.000 0.261 189 Y C 1.209 177.318 175.900 0.349 0.000 1.146 189 Y CA -0.513 57.878 58.100 0.486 0.000 1.283 189 Y CB 0.113 38.924 38.460 0.585 0.000 1.090 189 Y HN -0.088 nan 8.280 nan 0.000 0.526 190 L N 1.155 122.489 121.223 0.185 0.000 2.457 190 L HA 0.186 4.526 4.340 0.000 0.000 0.259 190 L C 0.808 177.586 176.870 -0.153 0.000 1.377 190 L CA 0.040 54.840 54.840 -0.067 0.000 0.887 190 L CB 0.440 42.322 42.059 -0.295 0.000 1.085 190 L HN 0.119 nan 8.230 nan 0.000 0.509 191 T N -2.040 112.521 114.554 0.011 0.000 2.915 191 T HA -0.086 4.264 4.350 0.000 0.000 0.269 191 T C 0.881 175.551 174.700 -0.050 0.000 1.071 191 T CA 0.647 62.761 62.100 0.024 0.000 1.132 191 T CB -0.100 68.834 68.868 0.111 0.000 0.878 191 T HN 0.637 nan 8.240 nan 0.000 0.479 192 Q N 0.362 120.129 119.800 -0.055 0.000 2.475 192 Q HA -0.227 4.113 4.340 0.000 0.000 0.280 192 Q C 0.793 176.757 176.000 -0.060 0.000 1.234 192 Q CA 1.020 56.788 55.803 -0.058 0.000 0.873 192 Q CB -1.794 26.896 28.738 -0.080 0.000 1.256 192 Q HN 0.784 nan 8.270 nan 0.000 0.475 193 E N 0.676 120.836 120.200 -0.067 0.000 2.085 193 E HA -0.201 4.149 4.350 0.000 0.000 0.194 193 E C 1.564 178.088 176.600 -0.126 0.000 0.994 193 E CA 1.400 57.750 56.400 -0.084 0.000 0.801 193 E CB -0.011 29.645 29.700 -0.073 0.000 0.743 193 E HN 0.464 nan 8.360 nan 0.000 0.453 194 K N 0.390 120.652 120.400 -0.230 0.000 2.062 194 K HA -0.102 4.218 4.320 0.000 0.000 0.205 194 K C 2.189 178.674 176.600 -0.191 0.000 1.051 194 K CA 0.627 56.654 56.287 -0.433 0.000 0.941 194 K CB -0.110 31.746 32.500 -1.072 0.000 0.719 194 K HN 0.014 nan 8.250 nan 0.000 0.440 195 L N 1.315 122.556 121.223 0.031 0.000 2.156 195 L HA -0.026 4.315 4.340 0.000 0.000 0.208 195 L C 1.761 178.751 176.870 0.200 0.000 1.095 195 L CA 1.357 56.372 54.840 0.291 0.000 0.770 195 L CB -0.088 42.137 42.059 0.276 0.000 0.914 195 L HN 0.108 nan 8.230 nan 0.000 0.439 196 I N -1.106 119.507 120.570 0.071 0.000 2.286 196 I HA -0.206 3.964 4.170 0.000 0.000 0.245 196 I C 2.496 178.632 176.117 0.031 0.000 1.104 196 I CA 0.845 62.164 61.300 0.032 0.000 1.397 196 I CB -0.355 37.626 38.000 -0.033 0.000 1.072 196 I HN 0.357 nan 8.210 nan 0.000 0.417 197 Q N 0.343 120.151 119.800 0.013 0.000 2.084 197 Q HA -0.261 4.079 4.340 0.000 0.000 0.202 197 Q C 2.183 178.200 176.000 0.028 0.000 0.978 197 Q CA 1.918 57.718 55.803 -0.004 0.000 0.844 197 Q CB -0.320 28.398 28.738 -0.033 0.000 0.898 197 Q HN 0.555 nan 8.270 nan 0.000 0.426 198 Y N 0.252 120.561 120.300 0.014 0.000 2.097 198 Y HA -0.294 4.256 4.550 -0.000 0.000 0.282 198 Y C 2.550 178.488 175.900 0.062 0.000 1.152 198 Y CA 2.073 60.218 58.100 0.075 0.000 1.136 198 Y CB -0.599 37.976 38.460 0.192 0.000 0.975 198 Y HN 0.185 nan 8.280 nan 0.000 0.498 199 C N 0.664 120.036 119.300 0.121 0.000 2.432 199 C HA -0.211 4.249 4.460 0.000 0.000 0.277 199 C C 2.614 177.559 174.990 -0.074 0.000 1.249 199 C CA 1.511 60.544 59.018 0.024 0.000 1.725 199 C CB -1.216 26.589 27.740 0.108 0.000 2.028 199 C HN 0.640 nan 8.230 nan 0.000 0.477 200 Q N 0.983 120.753 119.800 -0.051 0.000 2.167 200 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 200 Q C 2.367 178.313 176.000 -0.091 0.000 0.970 200 Q CA 1.865 57.631 55.803 -0.062 0.000 0.855 200 Q CB -0.290 28.419 28.738 -0.048 0.000 0.911 200 Q HN 0.868 nan 8.270 nan 0.000 0.438 201 S N 0.389 116.013 115.700 -0.128 0.000 2.423 201 S HA -0.056 4.414 4.470 0.000 0.000 0.231 201 S C 1.570 176.069 174.600 -0.169 0.000 1.014 201 S CA 0.699 58.815 58.200 -0.140 0.000 0.965 201 S CB 0.081 63.187 63.200 -0.157 0.000 0.785 201 S HN 0.088 nan 8.310 nan 0.000 0.495 202 K N 0.884 121.148 120.400 -0.227 0.000 2.404 202 K HA 0.292 4.612 4.320 0.000 0.000 0.194 202 K C 1.348 177.885 176.600 -0.105 0.000 1.023 202 K CA 0.523 56.694 56.287 -0.194 0.000 1.094 202 K CB -0.362 31.975 32.500 -0.271 0.000 0.841 202 K HN 0.599 nan 8.250 nan 0.000 0.523 203 G N 1.691 110.442 108.800 -0.082 0.000 2.143 203 G HA2 -0.258 3.702 3.960 0.000 0.000 0.249 203 G HA3 -0.258 3.702 3.960 0.000 0.000 0.249 203 G C 0.111 174.991 174.900 -0.034 0.000 0.981 203 G CA -0.061 45.010 45.100 -0.048 0.000 0.665 203 G HN 0.311 nan 8.290 nan 0.000 0.528 204 I N 1.338 121.882 120.570 -0.042 0.000 2.312 204 I HA 0.324 4.494 4.170 0.000 0.000 0.291 204 I C 0.944 177.051 176.117 -0.017 0.000 1.031 204 I CA -0.928 60.358 61.300 -0.023 0.000 1.293 204 I CB 1.470 39.456 38.000 -0.022 0.000 1.403 204 I HN -0.122 nan 8.210 nan 0.000 0.484 205 V N 7.693 127.601 119.914 -0.010 0.000 2.715 205 V HA 0.105 4.226 4.120 0.000 0.000 0.299 205 V C 0.321 176.411 176.094 -0.006 0.000 1.054 205 V CA -0.285 62.006 62.300 -0.015 0.000 1.077 205 V CB 1.536 33.347 31.823 -0.019 0.000 0.972 205 V HN 0.375 nan 8.190 nan 0.000 0.484 206 V N 4.092 123.998 119.914 -0.013 0.000 2.435 206 V HA 0.402 4.522 4.120 0.000 0.000 0.290 206 V C 0.261 176.354 176.094 -0.000 0.000 1.030 206 V CA -0.354 61.943 62.300 -0.005 0.000 0.881 206 V CB 2.017 33.830 31.823 -0.017 0.000 0.983 206 V HN 0.967 nan 8.190 nan 0.000 0.445 207 T N 4.250 118.821 114.554 0.029 0.000 2.771 207 T HA 0.630 4.980 4.350 0.000 0.000 0.281 207 T C 0.048 174.783 174.700 0.059 0.000 0.982 207 T CA -0.236 61.903 62.100 0.065 0.000 0.978 207 T CB 1.437 70.381 68.868 0.126 0.000 0.930 207 T HN 0.882 nan 8.240 nan 0.000 0.447 208 A N 3.792 126.638 122.820 0.042 0.000 2.276 208 A HA 0.662 4.982 4.320 0.000 0.000 0.300 208 A C -0.527 177.141 177.584 0.140 0.000 1.235 208 A CA -0.657 51.389 52.037 0.015 0.000 0.867 208 A CB -0.133 18.846 19.000 -0.036 0.000 1.137 208 A HN 0.828 nan 8.150 nan 0.000 0.527 209 Y N 0.502 120.859 120.300 0.096 0.000 2.534 209 Y HA 0.629 5.179 4.550 0.000 0.000 0.329 209 Y C 0.562 176.587 175.900 0.208 0.000 1.154 209 Y CA -1.436 56.752 58.100 0.146 0.000 1.192 209 Y CB 0.645 39.194 38.460 0.147 0.000 1.275 209 Y HN 0.734 nan 8.280 nan 0.000 0.491 210 S N 1.678 117.730 115.700 0.587 0.000 3.631 210 S HA -0.125 4.346 4.470 0.000 0.000 0.366 210 S C -1.647 173.166 174.600 0.355 0.000 0.993 210 S CA 0.657 59.140 58.200 0.472 0.000 1.167 210 S CB -1.131 62.438 63.200 0.615 0.000 0.909 210 S HN 0.854 nan 8.310 nan 0.000 0.478 211 P HA -0.035 nan 4.420 nan 0.000 0.225 211 P C 0.910 178.325 177.300 0.191 0.000 1.148 211 P CA 0.847 64.087 63.100 0.233 0.000 0.779 211 P CB 0.041 31.840 31.700 0.165 0.000 0.780 212 L N -1.855 119.454 121.223 0.143 0.000 2.640 212 L HA 0.374 4.714 4.340 0.000 0.000 0.230 212 L C 1.375 178.268 176.870 0.039 0.000 1.123 212 L CA 0.481 55.368 54.840 0.078 0.000 0.900 212 L CB -0.577 41.522 42.059 0.067 0.000 1.146 212 L HN 0.056 nan 8.230 nan 0.000 0.484 213 G N -0.130 108.690 108.800 0.034 0.000 2.136 213 G HA2 -0.322 3.639 3.960 0.000 0.000 0.242 213 G HA3 -0.322 3.639 3.960 0.000 0.000 0.242 213 G C 0.514 175.510 174.900 0.161 0.000 0.989 213 G CA 0.321 45.446 45.100 0.042 0.000 0.682 213 G HN 0.272 nan 8.290 nan 0.000 0.522 214 S N -0.015 115.763 115.700 0.130 0.000 3.336 214 S HA -0.163 4.307 4.470 0.000 0.000 0.362 214 S C 0.250 174.843 174.600 -0.012 0.000 0.941 214 S CA 1.076 59.312 58.200 0.060 0.000 1.297 214 S CB -0.217 63.066 63.200 0.138 0.000 0.915 214 S HN 0.706 nan 8.310 nan 0.000 0.527 215 P HA -0.093 nan 4.420 nan 0.000 0.223 215 P C 0.677 177.910 177.300 -0.110 0.000 1.144 215 P CA 1.371 64.454 63.100 -0.027 0.000 0.783 215 P CB -0.137 31.552 31.700 -0.018 0.000 0.771 216 D N -0.407 119.880 120.400 -0.188 0.000 2.342 216 D HA -0.037 4.603 4.640 0.000 0.000 0.221 216 D C 0.738 176.772 176.300 -0.444 0.000 1.101 216 D CA -0.347 53.489 54.000 -0.273 0.000 0.837 216 D CB -0.715 39.919 40.800 -0.276 0.000 0.938 216 D HN 0.252 nan 8.370 nan 0.000 0.508 217 R N 1.054 121.251 120.500 -0.505 0.000 2.538 217 R HA 0.083 4.423 4.340 0.000 0.000 0.282 217 R C -1.568 174.239 176.300 -0.823 0.000 1.009 217 R CA -0.767 54.808 56.100 -0.874 0.000 1.063 217 R CB -0.157 29.586 30.300 -0.928 0.000 0.945 217 R HN -0.138 nan 8.270 nan 0.000 0.414 218 P HA -0.175 nan 4.420 nan 0.000 0.216 218 P C 0.425 177.628 177.300 -0.163 0.000 1.150 218 P CA 1.493 64.377 63.100 -0.360 0.000 0.843 218 P CB -0.225 31.410 31.700 -0.110 0.000 0.787 219 W N -0.355 120.993 121.300 0.080 0.000 3.466 219 W HA 0.615 5.275 4.660 0.001 0.000 0.323 219 W C 0.059 176.642 176.519 0.107 0.000 1.264 219 W CA -0.837 56.561 57.345 0.089 0.000 1.750 219 W CB -1.379 28.145 29.460 0.106 0.000 1.040 219 W HN -0.098 nan 8.180 nan 0.000 0.742 220 A N 2.545 125.344 122.820 -0.035 0.000 2.492 220 A HA 0.199 4.519 4.320 0.000 0.000 0.254 220 A C 0.202 177.853 177.584 0.111 0.000 1.091 220 A CA -0.278 51.793 52.037 0.058 0.000 0.768 220 A CB 0.106 19.086 19.000 -0.034 0.000 1.028 220 A HN 0.402 nan 8.150 nan 0.000 0.498 221 K N 5.430 125.927 120.400 0.161 0.000 2.389 221 K HA 0.344 4.665 4.320 0.000 0.000 0.261 221 K C -2.020 174.632 176.600 0.086 0.000 1.014 221 K CA -2.076 54.286 56.287 0.124 0.000 0.920 221 K CB 1.194 33.786 32.500 0.153 0.000 1.149 221 K HN 0.433 nan 8.250 nan 0.000 0.444 222 P HA -0.193 nan 4.420 nan 0.000 0.245 222 P C 0.153 177.459 177.300 0.010 0.000 1.203 222 P CA 1.005 64.118 63.100 0.023 0.000 0.754 222 P CB 0.336 32.044 31.700 0.013 0.000 0.896 223 E N -0.035 120.177 120.200 0.019 0.000 2.465 223 E HA 0.008 4.359 4.350 0.000 0.000 0.209 223 E C -0.014 176.568 176.600 -0.031 0.000 0.951 223 E CA -0.060 56.337 56.400 -0.003 0.000 0.997 223 E CB 0.109 29.815 29.700 0.010 0.000 1.025 223 E HN 0.101 nan 8.360 nan 0.000 0.500 224 D N 3.369 123.764 120.400 -0.008 0.000 2.390 224 D HA 0.064 4.704 4.640 0.000 0.000 0.236 224 D C -1.932 174.218 176.300 -0.249 0.000 1.189 224 D CA -0.714 53.244 54.000 -0.071 0.000 0.887 224 D CB 0.177 41.039 40.800 0.104 0.000 1.198 224 D HN 0.171 nan 8.370 nan 0.000 0.444 225 P HA 0.024 nan 4.420 nan 0.000 0.268 225 P C -0.693 176.395 177.300 -0.353 0.000 1.208 225 P CA -0.191 62.573 63.100 -0.561 0.000 0.777 225 P CB 0.653 31.751 31.700 -1.003 0.000 0.875 226 S N 1.713 117.360 115.700 -0.088 0.000 2.789 226 S HA 0.274 4.745 4.470 0.000 0.000 0.286 226 S C 1.085 175.710 174.600 0.042 0.000 1.153 226 S CA -0.753 57.436 58.200 -0.018 0.000 1.084 226 S CB 0.007 63.187 63.200 -0.034 0.000 1.036 226 S HN 0.306 nan 8.310 nan 0.000 0.484 227 L N 4.357 125.568 121.223 -0.020 0.000 1.994 227 L HA -0.087 4.253 4.340 0.000 0.000 0.208 227 L C 2.068 178.894 176.870 -0.074 0.000 1.071 227 L CA 1.464 56.207 54.840 -0.161 0.000 0.745 227 L CB -0.420 41.493 42.059 -0.244 0.000 0.892 227 L HN 0.664 nan 8.230 nan 0.000 0.431 228 L N -0.547 120.652 121.223 -0.040 0.000 2.349 228 L HA -0.164 4.176 4.340 0.000 0.000 0.220 228 L C 1.795 178.652 176.870 -0.021 0.000 1.130 228 L CA 0.829 55.655 54.840 -0.023 0.000 0.791 228 L CB -0.307 41.744 42.059 -0.013 0.000 0.918 228 L HN 0.318 nan 8.230 nan 0.000 0.444 229 E N -0.983 119.204 120.200 -0.021 0.000 2.548 229 E HA 0.054 4.404 4.350 0.000 0.000 0.206 229 E C -0.144 176.442 176.600 -0.024 0.000 1.005 229 E CA -0.035 56.352 56.400 -0.022 0.000 0.951 229 E CB 0.236 29.923 29.700 -0.023 0.000 1.035 229 E HN 0.233 nan 8.360 nan 0.000 0.470 230 D N 2.592 122.979 120.400 -0.021 0.000 2.371 230 D HA 0.016 4.656 4.640 0.000 0.000 0.256 230 D C -1.361 174.910 176.300 -0.047 0.000 1.193 230 D CA -1.803 52.179 54.000 -0.030 0.000 0.881 230 D CB 1.606 42.396 40.800 -0.017 0.000 1.143 230 D HN -0.074 nan 8.370 nan 0.000 0.473 231 P HA -0.099 nan 4.420 nan 0.000 0.222 231 P C 0.995 178.272 177.300 -0.039 0.000 1.147 231 P CA 0.720 63.794 63.100 -0.044 0.000 0.790 231 P CB 0.473 32.146 31.700 -0.045 0.000 0.780 232 R N -0.369 120.085 120.500 -0.077 0.000 2.090 232 R HA 0.060 4.401 4.340 0.000 0.000 0.228 232 R C 2.564 178.902 176.300 0.063 0.000 1.110 232 R CA 0.980 57.062 56.100 -0.030 0.000 0.973 232 R CB -0.648 29.545 30.300 -0.178 0.000 0.869 232 R HN 0.248 nan 8.270 nan 0.000 0.440 233 I N 1.049 121.646 120.570 0.044 0.000 2.353 233 I HA -0.212 3.958 4.170 0.000 0.000 0.248 233 I C 1.779 177.920 176.117 0.040 0.000 1.119 233 I CA 1.291 62.633 61.300 0.071 0.000 1.417 233 I CB -0.176 37.845 38.000 0.035 0.000 1.078 233 I HN 0.085 nan 8.210 nan 0.000 0.421 234 K N 1.355 121.763 120.400 0.014 0.000 2.148 234 K HA -0.069 4.251 4.320 0.000 0.000 0.204 234 K C 2.271 178.878 176.600 0.012 0.000 1.050 234 K CA 1.366 57.657 56.287 0.007 0.000 0.942 234 K CB -0.287 32.209 32.500 -0.007 0.000 0.724 234 K HN 0.278 nan 8.250 nan 0.000 0.446 235 A N 1.635 124.464 122.820 0.016 0.000 1.902 235 A HA -0.130 4.190 4.320 0.000 0.000 0.217 235 A C 2.153 179.752 177.584 0.025 0.000 1.181 235 A CA 1.217 53.261 52.037 0.013 0.000 0.623 235 A CB -0.577 18.433 19.000 0.015 0.000 0.818 235 A HN 0.169 nan 8.150 nan 0.000 0.443 236 I N -0.323 120.283 120.570 0.059 0.000 2.226 236 I HA -0.283 3.887 4.170 0.000 0.000 0.245 236 I C 3.009 179.220 176.117 0.156 0.000 1.100 236 I CA 1.017 62.382 61.300 0.108 0.000 1.374 236 I CB -0.434 37.644 38.000 0.130 0.000 1.057 236 I HN 0.375 nan 8.210 nan 0.000 0.413 237 A N 0.981 123.859 122.820 0.096 0.000 1.865 237 A HA -0.236 4.084 4.320 0.000 0.000 0.217 237 A C 2.588 180.185 177.584 0.021 0.000 1.191 237 A CA 2.134 54.203 52.037 0.055 0.000 0.623 237 A CB -1.017 17.987 19.000 0.008 0.000 0.826 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 A N -0.107 122.714 122.820 0.002 0.000 1.892 238 A HA -0.278 4.042 4.320 0.000 0.000 0.218 238 A C 2.153 179.712 177.584 -0.042 0.000 1.188 238 A CA 2.454 54.478 52.037 -0.022 0.000 0.631 238 A CB -0.621 18.367 19.000 -0.020 0.000 0.822 238 A HN 0.617 nan 8.150 nan 0.000 0.447 239 K N -1.131 119.230 120.400 -0.065 0.000 2.074 239 K HA -0.238 4.082 4.320 0.000 0.000 0.209 239 K C 1.476 177.944 176.600 -0.220 0.000 1.048 239 K CA 2.000 58.190 56.287 -0.162 0.000 0.926 239 K CB -0.290 32.064 32.500 -0.244 0.000 0.713 239 K HN 0.703 nan 8.250 nan 0.000 0.444 240 H N 0.248 119.300 119.070 -0.031 0.000 2.533 240 H HA 0.186 4.742 4.556 0.000 0.000 0.271 240 H C -0.229 175.014 175.328 -0.143 0.000 1.000 240 H CA 0.213 56.227 56.048 -0.057 0.000 1.149 240 H CB 0.233 29.965 29.762 -0.051 0.000 1.375 240 H HN 0.285 nan 8.280 nan 0.000 0.582 241 N N 1.049 119.726 118.700 -0.038 0.000 2.735 241 N HA -0.183 4.557 4.740 0.000 0.000 0.248 241 N C -0.558 174.872 175.510 -0.134 0.000 1.083 241 N CA 0.841 53.850 53.050 -0.069 0.000 0.703 241 N CB -0.447 38.010 38.487 -0.050 0.000 1.005 241 N HN 0.376 nan 8.380 nan 0.000 0.550 242 K N -0.219 120.068 120.400 -0.188 0.000 2.331 242 K HA 0.499 4.819 4.320 0.000 0.000 0.238 242 K C 0.784 177.292 176.600 -0.152 0.000 1.058 242 K CA -0.321 55.795 56.287 -0.285 0.000 0.871 242 K CB 0.866 32.969 32.500 -0.662 0.000 1.292 242 K HN 0.186 nan 8.250 nan 0.000 0.470 243 T N -2.583 111.896 114.554 -0.124 0.000 2.902 243 T HA 0.089 4.439 4.350 0.000 0.000 0.280 243 T C 1.514 176.193 174.700 -0.035 0.000 0.992 243 T CA -0.022 62.043 62.100 -0.058 0.000 1.015 243 T CB 0.969 69.818 68.868 -0.032 0.000 1.044 243 T HN 0.666 nan 8.240 nan 0.000 0.520 244 T N -0.351 114.196 114.554 -0.012 0.000 2.720 244 T HA -0.137 4.213 4.350 0.000 0.000 0.268 244 T C 2.309 177.021 174.700 0.021 0.000 1.037 244 T CA 1.294 63.398 62.100 0.006 0.000 1.144 244 T CB -1.098 67.770 68.868 0.000 0.000 0.864 244 T HN 0.861 nan 8.240 nan 0.000 0.444 245 A N 1.364 124.195 122.820 0.018 0.000 1.940 245 A HA -0.142 4.178 4.320 0.000 0.000 0.219 245 A C 2.467 180.083 177.584 0.054 0.000 1.176 245 A CA 1.874 53.934 52.037 0.038 0.000 0.631 245 A CB -0.940 18.082 19.000 0.037 0.000 0.814 245 A HN 0.704 nan 8.150 nan 0.000 0.446 246 Q N -0.734 119.087 119.800 0.034 0.000 2.124 246 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 246 Q C 2.126 178.228 176.000 0.170 0.000 0.977 246 Q CA 1.523 57.362 55.803 0.060 0.000 0.850 246 Q CB -0.282 28.426 28.738 -0.050 0.000 0.901 246 Q HN 0.503 nan 8.270 nan 0.000 0.429 247 V N 0.866 120.859 119.914 0.132 0.000 2.295 247 V HA -0.255 3.865 4.120 0.000 0.000 0.246 247 V C 2.092 178.285 176.094 0.164 0.000 1.049 247 V CA 1.528 63.944 62.300 0.193 0.000 1.024 247 V CB -0.402 31.489 31.823 0.114 0.000 0.648 247 V HN 0.357 nan 8.190 nan 0.000 0.447 248 L N -0.816 120.483 121.223 0.126 0.000 2.191 248 L HA -0.154 4.187 4.340 0.000 0.000 0.212 248 L C 2.174 179.145 176.870 0.169 0.000 1.103 248 L CA 1.462 56.399 54.840 0.162 0.000 0.769 248 L CB -0.398 41.728 42.059 0.112 0.000 0.908 248 L HN 0.299 nan 8.230 nan 0.000 0.438 249 I N -1.097 119.539 120.570 0.110 0.000 2.585 249 I HA -0.143 4.027 4.170 0.000 0.000 0.254 249 I C 2.639 178.748 176.117 -0.013 0.000 1.129 249 I CA 0.369 61.697 61.300 0.047 0.000 1.455 249 I CB -0.057 37.956 38.000 0.022 0.000 1.111 249 I HN 0.116 nan 8.210 nan 0.000 0.433 250 R N 1.114 121.619 120.500 0.008 0.000 2.115 250 R HA -0.184 4.156 4.340 0.000 0.000 0.230 250 R C 2.147 178.414 176.300 -0.053 0.000 1.111 250 R CA 1.324 57.346 56.100 -0.130 0.000 0.976 250 R CB -0.703 29.433 30.300 -0.273 0.000 0.870 250 R HN 0.230 nan 8.270 nan 0.000 0.445 251 F N 2.479 122.369 119.950 -0.100 0.000 2.043 251 F HA -0.081 4.446 4.527 0.000 0.000 0.297 251 F C -1.025 174.725 175.800 -0.083 0.000 1.121 251 F CA 1.200 59.150 58.000 -0.084 0.000 1.199 251 F CB -1.202 37.775 39.000 -0.037 0.000 0.968 251 F HN 0.084 nan 8.300 nan 0.000 0.478 252 P HA -0.146 nan 4.420 nan 0.000 0.221 252 P C 2.025 179.172 177.300 -0.255 0.000 1.150 252 P CA 1.685 64.523 63.100 -0.436 0.000 0.800 252 P CB -0.358 31.180 31.700 -0.269 0.000 0.787 253 M N -0.490 118.995 119.600 -0.192 0.000 2.159 253 M HA -0.161 4.319 4.480 0.000 0.000 0.263 253 M C 2.156 178.359 176.300 -0.161 0.000 1.063 253 M CA 1.820 57.017 55.300 -0.172 0.000 1.110 253 M CB -0.749 31.719 32.600 -0.221 0.000 1.374 253 M HN -0.036 nan 8.290 nan 0.000 0.411 254 Q N -0.308 119.391 119.800 -0.167 0.000 2.482 254 Q HA -0.024 4.316 4.340 0.000 0.000 0.209 254 Q C 0.838 176.764 176.000 -0.124 0.000 0.961 254 Q CA 0.481 56.205 55.803 -0.132 0.000 0.945 254 Q CB 0.170 28.842 28.738 -0.110 0.000 1.012 254 Q HN 0.471 nan 8.270 nan 0.000 0.515 255 R N 0.173 120.569 120.500 -0.172 0.000 2.515 255 R HA 0.145 4.485 4.340 0.000 0.000 0.294 255 R C -0.442 175.782 176.300 -0.126 0.000 1.021 255 R CA -0.108 55.896 56.100 -0.159 0.000 1.081 255 R CB 0.086 30.240 30.300 -0.243 0.000 1.263 255 R HN 0.212 nan 8.270 nan 0.000 0.557 256 N N 0.585 119.219 118.700 -0.110 0.000 2.754 256 N HA -0.174 4.566 4.740 0.000 0.000 0.248 256 N C -1.041 174.419 175.510 -0.083 0.000 1.093 256 N CA 0.546 53.546 53.050 -0.085 0.000 0.699 256 N CB -1.031 37.415 38.487 -0.067 0.000 1.016 256 N HN 0.221 nan 8.380 nan 0.000 0.552 257 L N -0.970 120.192 121.223 -0.102 0.000 2.332 257 L HA 0.705 5.045 4.340 0.000 0.000 0.269 257 L C 0.675 177.512 176.870 -0.055 0.000 1.016 257 L CA -1.337 53.453 54.840 -0.082 0.000 0.809 257 L CB 1.088 43.079 42.059 -0.112 0.000 1.280 257 L HN -0.193 nan 8.230 nan 0.000 0.447 258 V N 1.438 121.341 119.914 -0.018 0.000 2.567 258 V HA 0.418 4.538 4.120 0.000 0.000 0.289 258 V C -0.169 175.951 176.094 0.044 0.000 1.049 258 V CA -0.427 61.891 62.300 0.030 0.000 0.969 258 V CB 2.088 33.950 31.823 0.064 0.000 0.995 258 V HN 0.452 nan 8.190 nan 0.000 0.471 259 V N 6.422 126.368 119.914 0.054 0.000 2.789 259 V HA 0.619 4.739 4.120 0.000 0.000 0.311 259 V C -0.471 175.666 176.094 0.072 0.000 1.073 259 V CA -0.566 61.766 62.300 0.054 0.000 0.921 259 V CB 2.018 33.847 31.823 0.010 0.000 1.009 259 V HN 0.789 nan 8.190 nan 0.000 0.426 260 I N 4.432 125.063 120.570 0.100 0.000 2.905 260 I HA 0.548 4.718 4.170 0.000 0.000 0.297 260 I C -2.561 173.634 176.117 0.130 0.000 1.358 260 I CA -1.821 59.531 61.300 0.086 0.000 0.975 260 I CB 1.280 39.319 38.000 0.066 0.000 1.857 260 I HN 0.372 nan 8.210 nan 0.000 0.612 261 P HA -0.002 nan 4.420 nan 0.000 0.266 261 P C -0.666 176.698 177.300 0.107 0.000 1.195 261 P CA 0.132 63.315 63.100 0.137 0.000 0.768 261 P CB 1.188 32.976 31.700 0.147 0.000 0.838 262 K N 2.063 122.508 120.400 0.075 0.000 2.182 262 K HA 0.504 4.824 4.320 0.000 0.000 0.262 262 K C -1.094 175.501 176.600 -0.008 0.000 0.957 262 K CA -0.472 55.828 56.287 0.023 0.000 0.842 262 K CB 1.136 33.643 32.500 0.011 0.000 1.099 262 K HN 0.492 nan 8.250 nan 0.000 0.438 263 S N 2.270 117.947 115.700 -0.038 0.000 2.537 263 S HA 0.325 4.796 4.470 0.000 0.000 0.271 263 S C -0.349 174.213 174.600 -0.065 0.000 1.148 263 S CA -0.480 57.693 58.200 -0.044 0.000 0.868 263 S CB 1.085 64.276 63.200 -0.016 0.000 1.115 263 S HN 0.427 nan 8.310 nan 0.000 0.461 264 V N 0.890 120.768 119.914 -0.060 0.000 3.319 264 V HA 0.461 4.581 4.120 0.000 0.000 0.317 264 V C 0.246 176.313 176.094 -0.045 0.000 1.411 264 V CA -0.061 62.204 62.300 -0.059 0.000 1.112 264 V CB 0.033 31.821 31.823 -0.058 0.000 1.031 264 V HN 0.704 nan 8.190 nan 0.000 0.448 265 T N 3.358 117.890 114.554 -0.036 0.000 2.738 265 T HA 0.375 4.725 4.350 0.000 0.000 0.298 265 T C -1.702 172.991 174.700 -0.012 0.000 0.962 265 T CA -0.780 61.307 62.100 -0.022 0.000 0.972 265 T CB 1.635 70.493 68.868 -0.016 0.000 0.928 265 T HN 0.165 nan 8.240 nan 0.000 0.474 266 P HA -0.257 nan 4.420 nan 0.000 0.217 266 P C 1.591 178.904 177.300 0.022 0.000 1.162 266 P CA 1.197 64.296 63.100 -0.001 0.000 0.901 266 P CB 0.220 31.919 31.700 -0.002 0.000 0.793 267 E N -0.161 120.052 120.200 0.022 0.000 2.110 267 E HA -0.218 4.132 4.350 0.000 0.000 0.193 267 E C 2.045 178.674 176.600 0.049 0.000 0.988 267 E CA 1.020 57.441 56.400 0.034 0.000 0.804 267 E CB -0.394 29.320 29.700 0.023 0.000 0.745 267 E HN 0.146 nan 8.360 nan 0.000 0.458 268 R N 0.303 120.827 120.500 0.040 0.000 2.073 268 R HA 0.007 4.347 4.340 0.000 0.000 0.229 268 R C 2.570 178.928 176.300 0.097 0.000 1.120 268 R CA 1.473 57.606 56.100 0.054 0.000 0.967 268 R CB -0.287 30.032 30.300 0.032 0.000 0.862 268 R HN 0.272 nan 8.270 nan 0.000 0.436 269 I N 0.652 121.270 120.570 0.079 0.000 2.163 269 I HA -0.325 3.845 4.170 0.000 0.000 0.243 269 I C 2.606 178.896 176.117 0.288 0.000 1.085 269 I CA 1.508 62.881 61.300 0.122 0.000 1.347 269 I CB -0.457 37.535 38.000 -0.013 0.000 1.044 269 I HN 0.214 nan 8.210 nan 0.000 0.408 270 A N 0.482 123.421 122.820 0.199 0.000 1.877 270 A HA -0.285 4.035 4.320 0.000 0.000 0.216 270 A C 2.336 180.053 177.584 0.222 0.000 1.186 270 A CA 2.025 54.191 52.037 0.215 0.000 0.620 270 A CB -0.798 18.280 19.000 0.129 0.000 0.822 270 A HN 0.558 nan 8.150 nan 0.000 0.443 271 E N -0.011 120.282 120.200 0.156 0.000 2.097 271 E HA -0.282 4.068 4.350 0.000 0.000 0.196 271 E C 1.563 178.247 176.600 0.140 0.000 1.000 271 E CA 1.643 58.116 56.400 0.121 0.000 0.804 271 E CB -0.270 29.476 29.700 0.076 0.000 0.740 271 E HN 0.527 nan 8.360 nan 0.000 0.454 272 N N -0.153 118.659 118.700 0.187 0.000 2.289 272 N HA -0.149 4.591 4.740 0.000 0.000 0.184 272 N C 1.270 176.892 175.510 0.186 0.000 1.016 272 N CA 0.875 54.041 53.050 0.193 0.000 0.872 272 N CB -0.378 38.267 38.487 0.262 0.000 0.973 272 N HN 0.273 nan 8.380 nan 0.000 0.433 273 F N 1.055 121.038 119.950 0.056 0.000 2.780 273 F HA 0.132 4.659 4.527 0.000 0.000 0.299 273 F C 0.472 176.298 175.800 0.042 0.000 1.146 273 F CA 0.167 58.120 58.000 -0.077 0.000 1.428 273 F CB 0.355 39.248 39.000 -0.178 0.000 1.115 273 F HN -0.208 nan 8.300 nan 0.000 0.583 274 K N 1.369 121.831 120.400 0.103 0.000 2.518 274 K HA 0.166 4.486 4.320 0.000 0.000 0.244 274 K C 0.252 176.866 176.600 0.024 0.000 1.232 274 K CA -0.046 56.290 56.287 0.081 0.000 1.189 274 K CB 0.323 32.887 32.500 0.105 0.000 1.737 274 K HN 0.160 nan 8.250 nan 0.000 0.333 275 V N -2.571 117.244 119.914 -0.166 0.000 3.252 275 V HA 0.215 4.335 4.120 0.000 0.000 0.320 275 V C 0.444 176.268 176.094 -0.450 0.000 1.459 275 V CA -0.257 61.921 62.300 -0.203 0.000 1.095 275 V CB -0.700 30.885 31.823 -0.398 0.000 0.997 275 V HN 0.312 nan 8.190 nan 0.000 0.469 276 F N 1.970 121.862 119.950 -0.095 0.000 2.678 276 F HA 0.316 4.844 4.527 0.000 0.000 0.305 276 F C 1.403 177.172 175.800 -0.050 0.000 1.090 276 F CA 0.063 57.984 58.000 -0.132 0.000 1.272 276 F CB 0.453 39.342 39.000 -0.185 0.000 1.060 276 F HN 0.357 nan 8.300 nan 0.000 0.576 277 D N -0.119 120.399 120.400 0.196 0.000 2.402 277 D HA 0.113 4.754 4.640 0.000 0.000 0.216 277 D C -0.013 176.435 176.300 0.246 0.000 1.128 277 D CA -0.041 54.069 54.000 0.184 0.000 0.833 277 D CB -0.494 40.403 40.800 0.161 0.000 0.971 277 D HN 0.200 nan 8.370 nan 0.000 0.503 278 F N -0.850 119.084 119.950 -0.027 0.000 2.686 278 F HA 0.736 5.263 4.527 0.000 0.000 0.311 278 F C -1.732 174.016 175.800 -0.086 0.000 1.128 278 F CA -1.262 56.713 58.000 -0.040 0.000 0.946 278 F CB 1.202 40.173 39.000 -0.047 0.000 1.336 278 F HN -0.237 nan 8.300 nan 0.000 0.457 279 E N 2.579 122.612 120.200 -0.279 0.000 2.292 279 E HA 0.526 4.876 4.350 0.000 0.000 0.272 279 E C -1.473 174.946 176.600 -0.302 0.000 0.881 279 E CA -0.900 55.266 56.400 -0.389 0.000 0.754 279 E CB 2.970 32.577 29.700 -0.154 0.000 1.201 279 E HN 0.620 nan 8.360 nan 0.000 0.425 280 L N 2.298 123.307 121.223 -0.357 0.000 2.371 280 L HA 0.239 4.579 4.340 0.000 0.000 0.272 280 L C 0.658 177.517 176.870 -0.020 0.000 1.124 280 L CA -0.429 54.303 54.840 -0.180 0.000 0.816 280 L CB 0.798 42.778 42.059 -0.132 0.000 1.129 280 L HN 0.626 nan 8.230 nan 0.000 0.448 281 S N 0.666 116.420 115.700 0.091 0.000 2.593 281 S HA 0.014 4.484 4.470 0.000 0.000 0.269 281 S C 1.100 175.717 174.600 0.028 0.000 1.334 281 S CA -0.314 57.925 58.200 0.064 0.000 1.015 281 S CB 1.473 64.725 63.200 0.087 0.000 0.912 281 S HN 0.647 nan 8.310 nan 0.000 0.541 282 S N 0.023 115.732 115.700 0.015 0.000 2.442 282 S HA -0.161 4.309 4.470 0.000 0.000 0.236 282 S C 1.859 176.461 174.600 0.003 0.000 1.007 282 S CA 1.390 59.594 58.200 0.006 0.000 0.965 282 S CB -0.612 62.588 63.200 0.001 0.000 0.773 282 S HN 0.821 nan 8.310 nan 0.000 0.504 283 Q N 0.311 120.116 119.800 0.008 0.000 2.079 283 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 283 Q C 1.325 177.315 176.000 -0.016 0.000 0.974 283 Q CA 1.701 57.503 55.803 -0.002 0.000 0.840 283 Q CB -0.151 28.592 28.738 0.007 0.000 0.898 283 Q HN 0.473 nan 8.270 nan 0.000 0.430 284 D N 0.058 120.463 120.400 0.007 0.000 2.117 284 D HA -0.170 4.470 4.640 0.000 0.000 0.197 284 D C 1.950 178.197 176.300 -0.089 0.000 0.987 284 D CA 1.066 55.061 54.000 -0.008 0.000 0.829 284 D CB -0.069 40.779 40.800 0.080 0.000 0.961 284 D HN 0.306 nan 8.370 nan 0.000 0.460 285 M N 0.548 120.126 119.600 -0.035 0.000 2.065 285 M HA -0.114 4.366 4.480 0.000 0.000 0.259 285 M C 2.282 178.556 176.300 -0.044 0.000 1.069 285 M CA 1.316 56.620 55.300 0.008 0.000 1.110 285 M CB -1.483 31.162 32.600 0.074 0.000 1.328 285 M HN -0.046 nan 8.290 nan 0.000 0.405 286 T N 0.245 114.771 114.554 -0.048 0.000 2.833 286 T HA -0.100 4.250 4.350 0.000 0.000 0.269 286 T C 1.813 176.418 174.700 -0.158 0.000 1.054 286 T CA 1.804 63.864 62.100 -0.066 0.000 1.135 286 T CB -0.276 68.568 68.868 -0.040 0.000 0.869 286 T HN 0.418 nan 8.240 nan 0.000 0.466 287 T N 2.168 116.597 114.554 -0.209 0.000 2.777 287 T HA 0.108 4.458 4.350 0.000 0.000 0.266 287 T C 1.963 176.190 174.700 -0.788 0.000 1.040 287 T CA 0.712 62.605 62.100 -0.344 0.000 1.141 287 T CB -0.341 68.397 68.868 -0.216 0.000 0.868 287 T HN 0.245 nan 8.240 nan 0.000 0.444 288 L N 0.446 121.245 121.223 -0.707 0.000 2.083 288 L HA -0.010 4.330 4.340 0.000 0.000 0.209 288 L C 2.400 178.857 176.870 -0.689 0.000 1.083 288 L CA 1.010 55.271 54.840 -0.966 0.000 0.752 288 L CB -0.501 40.854 42.059 -1.174 0.000 0.899 288 L HN 0.247 nan 8.230 nan 0.000 0.433 289 L N -0.419 120.596 121.223 -0.347 0.000 2.191 289 L HA -0.195 4.145 4.340 0.000 0.000 0.212 289 L C 2.744 179.569 176.870 -0.075 0.000 1.103 289 L CA 1.389 56.202 54.840 -0.044 0.000 0.769 289 L CB -0.455 41.631 42.059 0.044 0.000 0.908 289 L HN 0.409 nan 8.230 nan 0.000 0.438 290 S N -1.410 114.165 115.700 -0.208 0.000 2.481 290 S HA -0.160 4.310 4.470 0.000 0.000 0.231 290 S C 1.659 176.340 174.600 0.134 0.000 0.996 290 S CA 0.478 58.643 58.200 -0.058 0.000 0.942 290 S CB -0.620 62.544 63.200 -0.060 0.000 0.768 290 S HN 0.529 nan 8.310 nan 0.000 0.520 291 Y N 2.072 122.422 120.300 0.083 0.000 2.578 291 Y HA 0.168 4.718 4.550 0.000 0.000 0.297 291 Y C 1.394 177.439 175.900 0.243 0.000 1.176 291 Y CA -0.399 57.800 58.100 0.164 0.000 1.315 291 Y CB -0.402 38.187 38.460 0.215 0.000 1.031 291 Y HN 0.389 nan 8.280 nan 0.000 0.524 292 N N 2.068 120.957 118.700 0.315 0.000 2.293 292 N HA -0.105 4.635 4.740 0.000 0.000 0.253 292 N C 0.364 176.007 175.510 0.222 0.000 1.248 292 N CA 0.464 53.677 53.050 0.272 0.000 0.845 292 N CB 0.532 39.119 38.487 0.167 0.000 1.073 292 N HN 0.425 nan 8.380 nan 0.000 0.464 293 R N 1.426 122.068 120.500 0.237 0.000 2.539 293 R HA 0.173 4.513 4.340 0.000 0.000 0.342 293 R C -0.337 176.080 176.300 0.196 0.000 0.941 293 R CA -0.506 55.692 56.100 0.163 0.000 1.146 293 R CB 0.187 30.532 30.300 0.075 0.000 1.541 293 R HN 0.593 nan 8.270 nan 0.000 0.525 294 N N 0.457 119.283 118.700 0.211 0.000 2.754 294 N HA -0.197 4.543 4.740 0.000 0.000 0.248 294 N C -1.298 174.351 175.510 0.233 0.000 1.093 294 N CA 1.015 54.165 53.050 0.167 0.000 0.699 294 N CB -1.159 37.401 38.487 0.121 0.000 1.016 294 N HN 0.373 nan 8.380 nan 0.000 0.552 295 W N 1.726 123.115 121.300 0.148 0.000 2.335 295 W HA 0.403 5.063 4.660 0.000 0.000 0.307 295 W C 0.142 176.809 176.519 0.247 0.000 1.117 295 W CA -0.607 56.847 57.345 0.182 0.000 1.228 295 W CB 0.612 30.186 29.460 0.189 0.000 1.240 295 W HN -0.046 nan 8.180 nan 0.000 0.468 296 R N 4.822 125.067 120.500 -0.425 0.000 2.393 296 R HA 0.323 4.663 4.340 0.000 0.000 0.310 296 R C 0.515 176.441 176.300 -0.623 0.000 0.968 296 R CA -0.639 55.213 56.100 -0.413 0.000 0.867 296 R CB 1.979 32.127 30.300 -0.253 0.000 1.124 296 R HN 0.498 nan 8.270 nan 0.000 0.450 297 V N 1.047 120.765 119.914 -0.326 0.000 2.407 297 V HA -0.102 4.018 4.120 0.000 0.000 0.245 297 V C 0.623 176.981 176.094 0.440 0.000 1.041 297 V CA 1.141 63.451 62.300 0.016 0.000 1.040 297 V CB 0.268 32.250 31.823 0.265 0.000 0.671 297 V HN 0.762 nan 8.190 nan 0.000 0.455 298 C N 1.110 120.656 119.300 0.409 0.000 2.250 298 C HA 0.720 5.180 4.460 0.000 0.000 0.319 298 C C 1.302 176.569 174.990 0.462 0.000 1.124 298 C CA -0.275 59.062 59.018 0.531 0.000 1.527 298 C CB -0.194 28.005 27.740 0.765 0.000 2.001 298 C HN 0.514 nan 8.230 nan 0.000 0.435 299 A N 2.385 125.364 122.820 0.265 0.000 2.343 299 A HA 0.377 4.697 4.320 0.000 0.000 0.223 299 A C 1.059 178.887 177.584 0.406 0.000 1.214 299 A CA -0.016 52.257 52.037 0.394 0.000 0.900 299 A CB -0.151 18.968 19.000 0.198 0.000 0.942 299 A HN 1.050 nan 8.150 nan 0.000 0.507 300 L N -0.711 120.578 121.223 0.110 0.000 3.678 300 L HA -0.206 4.134 4.340 0.000 0.000 0.425 300 L C 0.822 177.681 176.870 -0.019 0.000 1.240 300 L CA 0.375 55.164 54.840 -0.085 0.000 0.876 300 L CB -1.774 40.061 42.059 -0.373 0.000 1.766 300 L HN 0.473 nan 8.230 nan 0.000 0.917 301 L N -0.667 120.507 121.223 -0.082 0.000 2.351 301 L HA -0.225 4.115 4.340 0.000 0.000 0.220 301 L C 2.244 179.015 176.870 -0.165 0.000 1.127 301 L CA 1.624 56.392 54.840 -0.120 0.000 0.786 301 L CB -0.579 41.401 42.059 -0.132 0.000 0.914 301 L HN 0.884 nan 8.230 nan 0.000 0.443 302 S N -1.987 113.618 115.700 -0.158 0.000 2.561 302 S HA -0.060 4.410 4.470 0.000 0.000 0.225 302 S C 1.240 175.755 174.600 -0.143 0.000 0.977 302 S CA 0.216 58.329 58.200 -0.145 0.000 0.926 302 S CB -0.393 62.716 63.200 -0.152 0.000 0.769 302 S HN 0.477 nan 8.310 nan 0.000 0.533 303 C N 2.505 121.711 119.300 -0.157 0.000 2.976 303 C HA 0.368 4.828 4.460 0.000 0.000 0.274 303 C C 2.255 177.066 174.990 -0.299 0.000 1.487 303 C CA -0.145 58.785 59.018 -0.148 0.000 1.789 303 C CB -1.321 26.376 27.740 -0.072 0.000 2.771 303 C HN 0.780 nan 8.230 nan 0.000 0.551 304 T N -2.113 112.116 114.554 -0.542 0.000 2.946 304 T HA -0.115 4.235 4.350 0.000 0.000 0.271 304 T C 1.508 176.031 174.700 -0.295 0.000 1.104 304 T CA 1.783 63.365 62.100 -0.864 0.000 1.114 304 T CB -0.173 68.386 68.868 -0.515 0.000 0.867 304 T HN 0.419 nan 8.240 nan 0.000 0.513 305 S N -0.434 115.186 115.700 -0.133 0.000 2.517 305 S HA 0.114 4.584 4.470 0.000 0.000 0.214 305 S C 0.636 175.256 174.600 0.034 0.000 0.991 305 S CA -0.573 57.615 58.200 -0.021 0.000 0.906 305 S CB -0.335 62.834 63.200 -0.053 0.000 0.789 305 S HN 0.676 nan 8.310 nan 0.000 0.513 306 H N 2.852 121.893 119.070 -0.048 0.000 2.972 306 H HA 0.024 4.580 4.556 0.000 0.000 0.343 306 H C 1.388 176.729 175.328 0.021 0.000 1.054 306 H CA 0.905 56.942 56.048 -0.019 0.000 1.412 306 H CB 0.542 30.299 29.762 -0.008 0.000 1.385 306 H HN 0.160 nan 8.280 nan 0.000 0.600 307 K N 3.028 123.388 120.400 -0.067 0.000 2.113 307 K HA -0.159 4.161 4.320 0.000 0.000 0.208 307 K C 0.135 176.814 176.600 0.132 0.000 1.047 307 K CA 1.961 58.257 56.287 0.014 0.000 0.928 307 K CB 0.221 32.662 32.500 -0.099 0.000 0.716 307 K HN 0.577 nan 8.250 nan 0.000 0.446 308 D N -0.050 120.552 120.400 0.337 0.000 2.463 308 D HA -0.034 4.607 4.640 0.000 0.000 0.224 308 D C -0.612 175.657 176.300 -0.051 0.000 1.174 308 D CA -0.282 53.768 54.000 0.083 0.000 0.829 308 D CB -0.195 40.613 40.800 0.012 0.000 0.993 308 D HN 0.185 nan 8.370 nan 0.000 0.497 309 Y N 3.536 123.774 120.300 -0.104 0.000 2.805 309 Y HA 0.001 4.551 4.550 -0.000 0.000 0.331 309 Y C -1.242 174.416 175.900 -0.404 0.000 1.241 309 Y CA -1.211 56.707 58.100 -0.303 0.000 1.546 309 Y CB 0.947 39.206 38.460 -0.335 0.000 1.248 309 Y HN -0.035 nan 8.280 nan 0.000 0.559 310 P HA -0.050 nan 4.420 nan 0.000 0.240 310 P C 0.033 176.893 177.300 -0.733 0.000 1.190 310 P CA 0.918 63.471 63.100 -0.911 0.000 0.781 310 P CB 0.183 31.342 31.700 -0.902 0.000 0.931 311 F N -1.068 118.374 119.950 -0.847 0.000 2.730 311 F HA 0.289 4.816 4.527 0.000 0.000 0.295 311 F C 1.792 177.583 175.800 -0.014 0.000 1.143 311 F CA -0.683 57.108 58.000 -0.348 0.000 1.367 311 F CB -1.320 37.534 39.000 -0.243 0.000 0.970 311 F HN 0.059 nan 8.300 nan 0.000 0.514 312 H N -1.519 117.683 119.070 0.220 0.000 2.486 312 H HA 0.093 4.649 4.556 0.000 0.000 0.287 312 H C 0.931 176.342 175.328 0.138 0.000 1.010 312 H CA 0.102 56.281 56.048 0.219 0.000 1.324 312 H CB 0.497 30.372 29.762 0.189 0.000 1.446 312 H HN -0.033 nan 8.280 nan 0.000 0.537 313 E N 1.248 121.563 120.200 0.192 0.000 2.390 313 E HA -0.078 4.272 4.350 0.000 0.000 0.261 313 E C 0.795 177.493 176.600 0.163 0.000 1.076 313 E CA 0.164 56.633 56.400 0.114 0.000 0.905 313 E CB 1.017 30.710 29.700 -0.011 0.000 0.984 313 E HN 0.485 nan 8.360 nan 0.000 0.427 314 E N 1.690 122.006 120.200 0.193 0.000 2.409 314 E HA -0.110 4.240 4.350 0.000 0.000 0.198 314 E C -0.125 176.730 176.600 0.427 0.000 1.024 314 E CA 0.588 57.159 56.400 0.285 0.000 0.861 314 E CB 0.044 29.936 29.700 0.320 0.000 0.788 314 E HN 0.395 nan 8.360 nan 0.000 0.521 315 F N 0.000 120.012 119.950 0.103 0.000 2.286 315 F HA 0.000 4.527 4.527 0.000 0.000 0.279 315 F CA 0.000 58.052 58.000 0.087 0.000 1.383 315 F CB 0.000 38.994 39.000 -0.010 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574