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 2g5b_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVNLVESGGG LVQPGGSLRL ScATSGFTFI DNYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYGPS VKGRFTISRD DSQSILYLQM NLRTEDSATY YcVRDNGSDV DATA SEQUENCE WGAGTTVTVS SAKTTPPSVY PLAPXXXXXX NSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.638 176.600 0.063 0.000 1.382 1 E CA 0.000 56.424 56.400 0.041 0.000 0.976 1 E CB 0.000 29.721 29.700 0.035 0.000 0.812 2 V N 3.885 123.825 119.914 0.044 0.000 2.530 2 V HA 0.343 4.463 4.120 0.000 0.000 0.282 2 V C 0.074 176.203 176.094 0.057 0.000 1.048 2 V CA -0.303 62.032 62.300 0.058 0.000 0.997 2 V CB 1.102 32.857 31.823 -0.112 0.000 0.987 2 V HN 0.534 nan 8.190 nan 0.000 0.477 3 N N 4.451 123.224 118.700 0.122 0.000 2.284 3 N HA 0.678 5.418 4.740 0.000 0.000 0.300 3 N C -1.191 174.394 175.510 0.125 0.000 1.047 3 N CA -0.460 52.649 53.050 0.099 0.000 0.821 3 N CB 2.276 40.814 38.487 0.084 0.000 1.337 3 N HN 0.507 nan 8.380 nan 0.000 0.482 4 L N 1.462 122.738 121.223 0.089 0.000 2.406 4 L HA 0.609 4.949 4.340 0.000 0.000 0.272 4 L C -0.963 175.951 176.870 0.073 0.000 0.980 4 L CA -0.940 53.949 54.840 0.081 0.000 0.831 4 L CB 2.091 44.179 42.059 0.047 0.000 1.253 4 L HN 0.070 nan 8.230 nan 0.000 0.406 5 V N 2.274 122.223 119.914 0.058 0.000 2.447 5 V HA 0.285 4.405 4.120 0.000 0.000 0.292 5 V C -0.422 175.712 176.094 0.067 0.000 1.021 5 V CA -0.687 61.650 62.300 0.062 0.000 0.850 5 V CB 1.907 33.758 31.823 0.045 0.000 1.005 5 V HN 0.684 nan 8.190 nan 0.000 0.426 6 E N 2.718 122.980 120.200 0.102 0.000 2.343 6 E HA 0.696 5.046 4.350 0.000 0.000 0.269 6 E C 0.148 176.813 176.600 0.107 0.000 1.047 6 E CA -0.150 56.345 56.400 0.159 0.000 0.874 6 E CB 1.502 31.351 29.700 0.249 0.000 1.033 6 E HN 0.829 nan 8.360 nan 0.000 0.409 7 S N 0.143 115.905 115.700 0.103 0.000 2.705 7 S HA 0.729 5.199 4.470 0.000 0.000 0.280 7 S C 0.652 175.267 174.600 0.024 0.000 1.174 7 S CA -0.384 57.845 58.200 0.048 0.000 0.823 7 S CB 1.451 64.672 63.200 0.035 0.000 1.162 7 S HN 1.021 nan 8.310 nan 0.000 0.487 8 G N -0.491 108.303 108.800 -0.010 0.000 2.175 8 G HA2 0.002 3.962 3.960 0.000 0.000 0.244 8 G HA3 0.002 3.962 3.960 0.000 0.000 0.244 8 G C 0.619 175.465 174.900 -0.089 0.000 0.982 8 G CA 0.080 45.153 45.100 -0.045 0.000 0.641 8 G HN 1.573 nan 8.290 nan 0.000 0.527 9 G N -0.056 108.697 108.800 -0.077 0.000 2.403 9 G HA2 0.725 4.685 3.960 0.000 0.000 0.259 9 G HA3 0.725 4.685 3.960 0.000 0.000 0.259 9 G C 0.486 175.337 174.900 -0.082 0.000 1.244 9 G CA 0.683 45.723 45.100 -0.100 0.000 0.849 9 G HN 1.502 nan 8.290 nan 0.000 0.532 10 G N 0.122 108.870 108.800 -0.088 0.000 2.490 10 G HA2 0.504 4.464 3.960 0.000 0.000 0.308 10 G HA3 0.504 4.464 3.960 0.000 0.000 0.308 10 G C -1.705 173.168 174.900 -0.046 0.000 1.286 10 G CA -0.790 44.270 45.100 -0.066 0.000 0.825 10 G HN 1.012 nan 8.290 nan 0.000 0.479 11 L N 0.700 121.913 121.223 -0.017 0.000 2.292 11 L HA 0.839 5.179 4.340 0.000 0.000 0.284 11 L C -0.322 176.569 176.870 0.034 0.000 1.065 11 L CA -0.826 54.035 54.840 0.034 0.000 0.806 11 L CB 1.222 43.336 42.059 0.092 0.000 1.175 11 L HN 0.746 nan 8.230 nan 0.000 0.431 12 V N 5.464 125.404 119.914 0.044 0.000 2.888 12 V HA 0.445 4.565 4.120 0.000 0.000 0.309 12 V C -0.426 175.698 176.094 0.049 0.000 1.114 12 V CA -0.566 61.750 62.300 0.026 0.000 0.940 12 V CB 2.233 34.048 31.823 -0.013 0.000 1.021 12 V HN 0.923 nan 8.190 nan 0.000 0.426 13 Q N 4.893 124.715 119.800 0.037 0.000 2.394 13 Q HA 0.347 4.687 4.340 0.000 0.000 0.248 13 Q C -2.375 173.643 176.000 0.031 0.000 0.992 13 Q CA -1.498 54.327 55.803 0.037 0.000 0.888 13 Q CB 1.121 29.872 28.738 0.022 0.000 1.257 13 Q HN 0.539 nan 8.270 nan 0.000 0.462 14 P HA -0.068 nan 4.420 nan 0.000 0.262 14 P C 0.221 177.533 177.300 0.021 0.000 1.182 14 P CA 1.155 64.274 63.100 0.032 0.000 0.761 14 P CB 0.401 32.117 31.700 0.028 0.000 0.795 15 G N 1.764 110.577 108.800 0.022 0.000 2.217 15 G HA2 -0.172 3.788 3.960 0.000 0.000 0.246 15 G HA3 -0.172 3.788 3.960 0.000 0.000 0.246 15 G C 0.681 175.585 174.900 0.006 0.000 0.990 15 G CA -0.112 44.996 45.100 0.013 0.000 0.627 15 G HN 0.874 nan 8.290 nan 0.000 0.522 16 G N -0.370 108.433 108.800 0.005 0.000 2.553 16 G HA2 0.577 4.537 3.960 0.000 0.000 0.278 16 G HA3 0.577 4.537 3.960 0.000 0.000 0.278 16 G C 0.054 174.940 174.900 -0.025 0.000 1.349 16 G CA 0.792 45.886 45.100 -0.010 0.000 1.037 16 G HN 0.982 nan 8.290 nan 0.000 0.508 17 S N -1.540 114.132 115.700 -0.047 0.000 2.599 17 S HA 0.707 5.177 4.470 0.000 0.000 0.287 17 S C -1.354 173.178 174.600 -0.113 0.000 1.105 17 S CA -0.386 57.766 58.200 -0.080 0.000 0.899 17 S CB 1.879 65.035 63.200 -0.073 0.000 1.100 17 S HN 0.563 nan 8.310 nan 0.000 0.482 18 L N 1.649 122.767 121.223 -0.174 0.000 2.506 18 L HA 0.609 4.949 4.340 0.000 0.000 0.257 18 L C -1.190 175.530 176.870 -0.250 0.000 0.964 18 L CA -0.338 54.379 54.840 -0.205 0.000 0.836 18 L CB 2.033 43.940 42.059 -0.253 0.000 1.384 18 L HN 0.727 nan 8.230 nan 0.000 0.410 19 R N 4.110 124.489 120.500 -0.201 0.000 2.435 19 R HA 0.695 5.035 4.340 0.000 0.000 0.308 19 R C -1.712 174.500 176.300 -0.146 0.000 0.975 19 R CA -0.555 55.439 56.100 -0.177 0.000 0.867 19 R CB 0.887 31.122 30.300 -0.109 0.000 1.171 19 R HN 0.705 nan 8.270 nan 0.000 0.470 20 L N 2.979 124.064 121.223 -0.230 0.000 2.343 20 L HA 0.513 4.853 4.340 0.000 0.000 0.275 20 L C 0.241 177.161 176.870 0.083 0.000 1.056 20 L CA -0.649 54.087 54.840 -0.173 0.000 0.804 20 L CB 1.788 43.556 42.059 -0.485 0.000 1.203 20 L HN 0.711 nan 8.230 nan 0.000 0.440 21 S N 0.690 116.499 115.700 0.182 0.000 2.634 21 S HA 0.601 5.071 4.470 0.000 0.000 0.296 21 S C -0.954 173.765 174.600 0.197 0.000 1.104 21 S CA -0.796 57.494 58.200 0.151 0.000 0.920 21 S CB 2.063 65.304 63.200 0.068 0.000 1.111 21 S HN 0.720 nan 8.310 nan 0.000 0.493 22 c N 2.534 121.152 118.600 0.030 0.000 2.547 22 c HA 0.794 5.364 4.570 0.000 0.000 0.327 22 c C 0.289 174.323 174.090 -0.093 0.000 1.076 22 c CA -0.063 56.268 56.329 0.003 0.000 1.390 22 c CB -0.688 41.755 42.510 -0.112 0.000 1.918 22 c HN 1.191 nan 8.230 nan 0.000 0.438 23 A N 4.811 127.590 122.820 -0.069 0.000 2.363 23 A HA 0.773 5.093 4.320 0.000 0.000 0.270 23 A C 0.523 178.081 177.584 -0.044 0.000 1.121 23 A CA 0.348 52.324 52.037 -0.101 0.000 0.800 23 A CB 0.507 19.467 19.000 -0.067 0.000 1.052 23 A HN 1.279 nan 8.150 nan 0.000 0.493 24 T N -0.840 113.669 114.554 -0.076 0.000 2.907 24 T HA 0.871 5.221 4.350 0.000 0.000 0.290 24 T C -0.267 174.443 174.700 0.017 0.000 1.066 24 T CA 0.040 62.176 62.100 0.060 0.000 1.012 24 T CB 1.548 70.555 68.868 0.232 0.000 1.184 24 T HN 2.034 nan 8.240 nan 0.000 0.522 25 S N -1.378 114.405 115.700 0.138 0.000 2.595 25 S HA 0.649 5.119 4.470 0.000 0.000 0.270 25 S C 0.632 175.369 174.600 0.228 0.000 1.145 25 S CA 0.037 58.288 58.200 0.085 0.000 0.825 25 S CB 0.822 64.049 63.200 0.046 0.000 1.107 25 S HN 2.576 nan 8.310 nan 0.000 0.461 26 G N 0.160 109.054 108.800 0.157 0.000 2.176 26 G HA2 0.008 3.968 3.960 0.000 0.000 0.253 26 G HA3 0.008 3.968 3.960 0.000 0.000 0.253 26 G C -0.173 174.922 174.900 0.325 0.000 0.979 26 G CA 0.780 46.002 45.100 0.203 0.000 0.641 26 G HN 2.143 nan 8.290 nan 0.000 0.530 27 F N -2.152 117.820 119.950 0.037 0.000 2.741 27 F HA 0.691 5.218 4.527 0.000 0.000 0.311 27 F C -0.336 175.505 175.800 0.068 0.000 1.149 27 F CA -1.035 56.989 58.000 0.041 0.000 0.930 27 F CB 0.494 39.515 39.000 0.034 0.000 1.312 27 F HN 0.029 nan 8.300 nan 0.000 0.450 28 T N 3.521 118.030 114.554 -0.075 0.000 2.987 28 T HA 0.109 4.459 4.350 0.000 0.000 0.288 28 T C 0.779 175.346 174.700 -0.221 0.000 0.981 28 T CA 0.036 62.051 62.100 -0.140 0.000 1.031 28 T CB -0.542 68.321 68.868 -0.009 0.000 0.976 28 T HN 0.601 nan 8.240 nan 0.000 0.612 29 F N 3.300 122.863 119.950 -0.646 0.000 2.154 29 F HA -0.158 4.369 4.527 0.000 0.000 0.301 29 F C 1.869 177.585 175.800 -0.141 0.000 1.087 29 F CA 1.341 59.037 58.000 -0.507 0.000 1.274 29 F CB -0.137 38.604 39.000 -0.433 0.000 1.009 29 F HN 0.558 nan 8.300 nan 0.000 0.485 30 I N -0.076 120.559 120.570 0.109 0.000 2.567 30 I HA -0.287 3.883 4.170 0.000 0.000 0.257 30 I C 1.485 177.587 176.117 -0.026 0.000 1.184 30 I CA 1.579 62.920 61.300 0.068 0.000 1.451 30 I CB -0.425 37.632 38.000 0.094 0.000 1.089 30 I HN 0.125 nan 8.210 nan 0.000 0.441 31 D N 0.670 121.057 120.400 -0.022 0.000 2.277 31 D HA -0.004 4.636 4.640 0.000 0.000 0.208 31 D C 0.448 176.743 176.300 -0.007 0.000 0.962 31 D CA 0.507 54.502 54.000 -0.010 0.000 0.865 31 D CB -0.073 40.738 40.800 0.018 0.000 0.939 31 D HN 0.437 nan 8.370 nan 0.000 0.510 32 N N 0.268 118.948 118.700 -0.033 0.000 2.492 32 N HA 0.109 4.849 4.740 0.000 0.000 0.289 32 N C -0.511 174.983 175.510 -0.026 0.000 1.133 32 N CA -0.342 52.700 53.050 -0.015 0.000 0.961 32 N CB 1.011 39.523 38.487 0.042 0.000 1.186 32 N HN -0.088 nan 8.380 nan 0.000 0.493 33 Y N 0.774 120.930 120.300 -0.239 0.000 2.301 33 Y HA 0.336 4.886 4.550 0.000 0.000 0.325 33 Y C 0.570 176.324 175.900 -0.242 0.000 1.203 33 Y CA -0.118 57.815 58.100 -0.279 0.000 1.255 33 Y CB 0.780 38.989 38.460 -0.417 0.000 1.232 33 Y HN 0.200 nan 8.280 nan 0.000 0.501 34 M N 1.652 121.216 119.600 -0.059 0.000 2.457 34 M HA 0.437 4.917 4.480 0.000 0.000 0.300 34 M C -0.695 175.621 176.300 0.028 0.000 1.141 34 M CA -0.703 54.542 55.300 -0.091 0.000 0.901 34 M CB 2.083 34.579 32.600 -0.174 0.000 1.687 34 M HN 0.483 nan 8.290 nan 0.000 0.449 35 S N 0.532 116.212 115.700 -0.033 0.000 2.634 35 S HA 0.751 5.221 4.470 0.000 0.000 0.296 35 S C -1.793 172.733 174.600 -0.123 0.000 1.104 35 S CA -0.612 57.659 58.200 0.118 0.000 0.920 35 S CB 1.790 65.204 63.200 0.356 0.000 1.111 35 S HN 0.623 nan 8.310 nan 0.000 0.493 36 W N 0.833 122.165 121.300 0.054 0.000 2.666 36 W HA 0.723 5.383 4.660 0.000 0.000 0.334 36 W C -0.982 175.563 176.519 0.043 0.000 1.051 36 W CA -0.453 56.934 57.345 0.069 0.000 1.224 36 W CB 1.453 30.977 29.460 0.106 0.000 1.405 36 W HN 0.325 nan 8.180 nan 0.000 0.513 37 V N 3.539 123.678 119.914 0.374 0.000 2.841 37 V HA 0.630 4.750 4.120 0.000 0.000 0.310 37 V C -0.379 175.920 176.094 0.341 0.000 1.090 37 V CA -1.236 61.259 62.300 0.326 0.000 0.930 37 V CB 2.098 34.113 31.823 0.320 0.000 1.014 37 V HN 0.618 nan 8.190 nan 0.000 0.425 38 R N 2.870 123.470 120.500 0.167 0.000 2.867 38 R HA 0.853 5.193 4.340 0.000 0.000 0.268 38 R C -1.209 175.140 176.300 0.081 0.000 1.014 38 R CA -0.961 55.093 56.100 -0.077 0.000 0.946 38 R CB 2.336 32.248 30.300 -0.646 0.000 1.208 38 R HN 0.616 nan 8.270 nan 0.000 0.477 39 Q N 1.558 121.383 119.800 0.041 0.000 2.406 39 Q HA 0.374 4.714 4.340 0.000 0.000 0.244 39 Q C -2.722 173.316 176.000 0.064 0.000 0.884 39 Q CA -1.940 53.933 55.803 0.116 0.000 0.813 39 Q CB 2.627 31.518 28.738 0.256 0.000 1.368 39 Q HN 0.466 nan 8.270 nan 0.000 0.439 40 P HA 0.166 nan 4.420 nan 0.000 0.272 40 P C -2.594 174.750 177.300 0.073 0.000 1.230 40 P CA -1.021 62.117 63.100 0.064 0.000 0.788 40 P CB 0.056 31.796 31.700 0.066 0.000 0.949 41 P HA 0.007 nan 4.420 nan 0.000 0.262 41 P C 0.990 178.331 177.300 0.068 0.000 1.182 41 P CA 1.383 64.524 63.100 0.070 0.000 0.761 41 P CB -0.125 31.617 31.700 0.071 0.000 0.795 42 G N 1.847 110.685 108.800 0.063 0.000 2.196 42 G HA2 -0.300 3.660 3.960 0.000 0.000 0.268 42 G HA3 -0.300 3.660 3.960 0.000 0.000 0.268 42 G C 0.308 175.240 174.900 0.054 0.000 0.975 42 G CA 0.404 45.537 45.100 0.056 0.000 0.648 42 G HN 0.531 nan 8.290 nan 0.000 0.538 43 K N -0.193 120.243 120.400 0.060 0.000 2.393 43 K HA 0.797 5.117 4.320 0.000 0.000 0.241 43 K C 0.657 177.293 176.600 0.060 0.000 1.055 43 K CA -0.317 56.004 56.287 0.057 0.000 0.951 43 K CB 1.218 33.754 32.500 0.060 0.000 1.285 43 K HN 0.374 nan 8.250 nan 0.000 0.500 44 A N 0.769 123.625 122.820 0.061 0.000 2.271 44 A HA 0.399 4.719 4.320 0.000 0.000 0.288 44 A C -0.156 177.483 177.584 0.091 0.000 1.094 44 A CA -0.570 51.506 52.037 0.065 0.000 0.828 44 A CB 0.017 19.053 19.000 0.060 0.000 1.091 44 A HN 0.555 nan 8.150 nan 0.000 0.493 45 L N 0.830 122.114 121.223 0.102 0.000 2.453 45 L HA 0.274 4.614 4.340 0.000 0.000 0.272 45 L C 0.646 177.618 176.870 0.170 0.000 1.182 45 L CA 0.343 55.277 54.840 0.156 0.000 0.858 45 L CB 0.393 42.553 42.059 0.168 0.000 1.120 45 L HN 0.835 nan 8.230 nan 0.000 0.474 46 E N 2.867 123.182 120.200 0.192 0.000 2.241 46 E HA 0.123 4.473 4.350 0.000 0.000 0.263 46 E C -1.567 175.188 176.600 0.259 0.000 0.882 46 E CA -0.836 55.681 56.400 0.195 0.000 0.769 46 E CB 1.256 31.030 29.700 0.123 0.000 1.185 46 E HN 0.480 nan 8.360 nan 0.000 0.415 47 W N 6.722 128.095 121.300 0.122 0.000 2.303 47 W HA 0.179 4.839 4.660 0.000 0.000 0.318 47 W C -0.316 176.291 176.519 0.148 0.000 1.362 47 W CA -0.108 57.318 57.345 0.135 0.000 1.234 47 W CB 0.594 30.120 29.460 0.110 0.000 1.248 47 W HN 0.695 nan 8.180 nan 0.000 0.546 48 L N 5.257 126.216 121.223 -0.440 0.000 2.253 48 L HA 0.412 4.752 4.340 0.000 0.000 0.205 48 L C 1.314 177.680 176.870 -0.842 0.000 1.078 48 L CA 0.857 55.468 54.840 -0.381 0.000 0.805 48 L CB -0.580 41.514 42.059 0.059 0.000 0.963 48 L HN 0.690 nan 8.230 nan 0.000 0.459 49 G N -0.663 107.272 108.800 -1.442 0.000 2.336 49 G HA2 0.292 4.252 3.960 0.000 0.000 0.300 49 G HA3 0.292 4.252 3.960 0.000 0.000 0.300 49 G C -1.816 172.857 174.900 -0.379 0.000 1.375 49 G CA -0.469 43.825 45.100 -1.344 0.000 0.885 49 G HN -0.064 nan 8.290 nan 0.000 0.599 50 F N -1.081 118.832 119.950 -0.061 0.000 2.675 50 F HA 0.929 5.456 4.527 0.000 0.000 0.324 50 F C -0.891 174.876 175.800 -0.054 0.000 1.106 50 F CA -2.220 55.837 58.000 0.094 0.000 0.970 50 F CB 1.457 40.644 39.000 0.311 0.000 1.385 50 F HN 0.708 nan 8.300 nan 0.000 0.489 51 I N 0.203 121.020 120.570 0.412 0.000 2.934 51 I HA 0.562 4.732 4.170 0.000 0.000 0.306 51 I C 1.154 177.211 176.117 -0.100 0.000 1.110 51 I CA -0.548 60.870 61.300 0.196 0.000 1.019 51 I CB 2.193 40.281 38.000 0.147 0.000 1.227 51 I HN 1.099 nan 8.210 nan 0.000 0.434 52 G N 4.602 113.326 108.800 -0.127 0.000 2.374 52 G HA2 -0.357 3.603 3.960 0.000 0.000 0.322 52 G HA3 -0.357 3.603 3.960 0.000 0.000 0.322 52 G C 0.506 175.453 174.900 0.079 0.000 0.986 52 G CA 1.464 46.545 45.100 -0.031 0.000 0.712 52 G HN 0.877 nan 8.290 nan 0.000 0.525 53 Y N -1.817 118.467 120.300 -0.028 0.000 4.324 53 Y HA -0.249 4.301 4.550 0.000 0.000 0.224 53 Y C 1.690 177.591 175.900 0.001 0.000 1.113 53 Y CA 1.325 59.413 58.100 -0.019 0.000 1.887 53 Y CB -2.358 36.112 38.460 0.017 0.000 1.602 53 Y HN 0.619 nan 8.280 nan 0.000 0.654 54 T N 0.227 114.849 114.554 0.113 0.000 2.868 54 T HA 0.567 4.917 4.350 0.000 0.000 0.292 54 T C 0.611 175.371 174.700 0.101 0.000 1.028 54 T CA 0.384 62.547 62.100 0.106 0.000 1.059 54 T CB 1.018 69.940 68.868 0.089 0.000 0.991 54 T HN 0.445 nan 8.240 nan 0.000 0.531 55 T N 1.276 115.875 114.554 0.076 0.000 2.924 55 T HA 0.749 5.099 4.350 0.000 0.000 0.291 55 T C -1.205 173.373 174.700 -0.202 0.000 1.045 55 T CA -1.010 61.056 62.100 -0.058 0.000 1.015 55 T CB 1.877 70.682 68.868 -0.106 0.000 1.103 55 T HN 0.572 nan 8.240 nan 0.000 0.496 56 E N 0.607 120.453 120.200 -0.590 0.000 2.293 56 E HA 0.507 4.857 4.350 0.000 0.000 0.270 56 E C -1.609 174.541 176.600 -0.749 0.000 0.879 56 E CA -0.520 55.557 56.400 -0.539 0.000 0.756 56 E CB 2.423 31.656 29.700 -0.778 0.000 1.208 56 E HN 0.751 nan 8.360 nan 0.000 0.428 57 Y N -0.839 119.353 120.300 -0.179 0.000 2.576 57 Y HA 0.552 5.102 4.550 0.000 0.000 0.346 57 Y C 0.941 176.711 175.900 -0.216 0.000 1.018 57 Y CA -0.898 57.011 58.100 -0.317 0.000 1.050 57 Y CB 1.922 40.275 38.460 -0.178 0.000 1.280 57 Y HN 0.591 nan 8.280 nan 0.000 0.474 58 G N 1.612 110.294 108.800 -0.197 0.000 2.606 58 G HA2 0.251 4.211 3.960 0.000 0.000 0.252 58 G HA3 0.251 4.211 3.960 0.000 0.000 0.252 58 G C -1.566 173.364 174.900 0.049 0.000 1.206 58 G CA -1.017 44.103 45.100 0.033 0.000 0.861 58 G HN 0.455 nan 8.290 nan 0.000 0.561 59 P HA -0.190 nan 4.420 nan 0.000 0.213 59 P C 1.710 178.985 177.300 -0.041 0.000 1.170 59 P CA 2.214 65.329 63.100 0.024 0.000 0.902 59 P CB -0.058 31.666 31.700 0.040 0.000 0.789 60 S N -0.982 114.676 115.700 -0.070 0.000 2.701 60 S HA 0.094 4.564 4.470 0.000 0.000 0.220 60 S C 1.493 175.934 174.600 -0.266 0.000 0.954 60 S CA 0.437 58.558 58.200 -0.131 0.000 0.936 60 S CB -1.129 62.008 63.200 -0.104 0.000 0.777 60 S HN 0.214 nan 8.310 nan 0.000 0.518 61 V N -3.903 115.822 119.914 -0.315 0.000 3.485 61 V HA 0.404 4.524 4.120 0.000 0.000 0.280 61 V C 0.304 176.135 176.094 -0.438 0.000 1.495 61 V CA -0.669 61.290 62.300 -0.568 0.000 1.018 61 V CB -0.577 30.776 31.823 -0.782 0.000 0.818 61 V HN 0.163 nan 8.190 nan 0.000 0.436 62 K N 1.626 121.837 120.400 -0.315 0.000 2.559 62 K HA 0.325 4.645 4.320 0.000 0.000 0.279 62 K C 1.462 177.890 176.600 -0.286 0.000 0.967 62 K CA 1.414 57.483 56.287 -0.363 0.000 1.000 62 K CB 0.177 32.565 32.500 -0.186 0.000 0.890 62 K HN 0.661 nan 8.250 nan 0.000 0.501 63 G N 2.328 110.950 108.800 -0.297 0.000 2.550 63 G HA2 -0.384 3.576 3.960 0.000 0.000 0.233 63 G HA3 -0.384 3.576 3.960 0.000 0.000 0.233 63 G C 1.112 175.938 174.900 -0.124 0.000 1.170 63 G CA 0.559 45.556 45.100 -0.172 0.000 0.693 63 G HN 0.674 nan 8.290 nan 0.000 0.512 64 R N -0.795 119.633 120.500 -0.121 0.000 2.080 64 R HA 0.289 4.629 4.340 0.000 0.000 0.222 64 R C 0.478 176.928 176.300 0.250 0.000 1.107 64 R CA 0.763 56.877 56.100 0.022 0.000 0.980 64 R CB 0.009 30.292 30.300 -0.028 0.000 0.879 64 R HN 0.318 nan 8.270 nan 0.000 0.439 65 F N 0.578 120.393 119.950 -0.226 0.000 2.422 65 F HA 0.355 4.882 4.527 0.000 0.000 0.333 65 F C 0.155 175.800 175.800 -0.257 0.000 1.095 65 F CA -1.009 56.870 58.000 -0.200 0.000 1.038 65 F CB 1.903 40.822 39.000 -0.134 0.000 1.156 65 F HN -0.277 nan 8.300 nan 0.000 0.483 66 T N 4.343 118.934 114.554 0.062 0.000 2.937 66 T HA 0.559 4.909 4.350 0.000 0.000 0.297 66 T C -0.334 174.498 174.700 0.220 0.000 0.991 66 T CA -0.408 61.770 62.100 0.129 0.000 0.990 66 T CB 1.214 70.110 68.868 0.046 0.000 0.991 66 T HN 0.248 nan 8.240 nan 0.000 0.440 67 I N 3.436 124.247 120.570 0.402 0.000 2.353 67 I HA 0.581 4.751 4.170 0.000 0.000 0.293 67 I C 0.486 176.778 176.117 0.291 0.000 0.992 67 I CA -0.276 61.227 61.300 0.338 0.000 1.268 67 I CB 1.403 39.597 38.000 0.323 0.000 1.387 67 I HN 0.740 nan 8.210 nan 0.000 0.478 68 S N 6.374 122.271 115.700 0.328 0.000 2.638 68 S HA 0.814 5.284 4.470 0.000 0.000 0.274 68 S C -0.870 173.959 174.600 0.381 0.000 1.157 68 S CA -1.079 57.291 58.200 0.284 0.000 0.826 68 S CB 2.568 65.889 63.200 0.202 0.000 1.139 68 S HN 0.768 nan 8.310 nan 0.000 0.474 69 R N -0.048 120.642 120.500 0.316 0.000 2.740 69 R HA 0.662 5.002 4.340 0.000 0.000 0.273 69 R C -2.167 174.306 176.300 0.288 0.000 0.998 69 R CA -0.694 55.633 56.100 0.378 0.000 0.900 69 R CB 1.584 32.145 30.300 0.436 0.000 1.223 69 R HN 0.599 nan 8.270 nan 0.000 0.466 70 D N 1.352 121.907 120.400 0.258 0.000 2.438 70 D HA 0.152 4.792 4.640 0.000 0.000 0.257 70 D C -0.371 175.976 176.300 0.078 0.000 1.148 70 D CA -0.388 53.700 54.000 0.146 0.000 0.902 70 D CB 1.284 42.186 40.800 0.170 0.000 1.062 70 D HN 0.489 nan 8.370 nan 0.000 0.518 71 D N 0.977 121.485 120.400 0.180 0.000 2.218 71 D HA -0.158 4.482 4.640 0.000 0.000 0.204 71 D C 1.946 178.279 176.300 0.055 0.000 0.976 71 D CA 0.937 55.069 54.000 0.220 0.000 0.853 71 D CB 0.205 41.188 40.800 0.306 0.000 0.939 71 D HN 0.493 nan 8.370 nan 0.000 0.481 72 S N -0.471 115.243 115.700 0.023 0.000 2.453 72 S HA -0.119 4.351 4.470 0.000 0.000 0.231 72 S C 1.819 176.381 174.600 -0.064 0.000 1.005 72 S CA 0.745 58.940 58.200 -0.009 0.000 0.949 72 S CB 0.149 63.350 63.200 0.002 0.000 0.774 72 S HN -0.017 nan 8.310 nan 0.000 0.510 73 Q N 0.518 120.253 119.800 -0.110 0.000 2.317 73 Q HA 0.409 4.749 4.340 0.000 0.000 0.220 73 Q C 0.245 176.049 176.000 -0.327 0.000 0.873 73 Q CA 0.433 56.141 55.803 -0.158 0.000 0.936 73 Q CB 0.274 28.954 28.738 -0.095 0.000 1.105 73 Q HN 0.493 nan 8.270 nan 0.000 0.520 74 S N -0.453 114.919 115.700 -0.546 0.000 3.748 74 S HA -0.176 4.294 4.470 0.000 0.000 0.329 74 S C -0.175 173.617 174.600 -1.346 0.000 1.104 74 S CA 0.609 58.104 58.200 -1.174 0.000 0.954 74 S CB -1.791 61.018 63.200 -0.652 0.000 0.910 74 S HN 0.416 nan 8.310 nan 0.000 0.494 75 I N 0.840 120.821 120.570 -0.982 0.000 2.474 75 I HA 0.633 4.803 4.170 0.000 0.000 0.294 75 I C -0.175 175.700 176.117 -0.404 0.000 1.005 75 I CA -0.920 60.002 61.300 -0.630 0.000 1.113 75 I CB 1.688 39.380 38.000 -0.515 0.000 1.289 75 I HN 0.163 nan 8.210 nan 0.000 0.436 76 L N 6.607 127.719 121.223 -0.186 0.000 2.317 76 L HA 0.557 4.897 4.340 0.000 0.000 0.281 76 L C -1.470 175.420 176.870 0.034 0.000 1.024 76 L CA -0.026 54.877 54.840 0.105 0.000 0.810 76 L CB 1.000 43.162 42.059 0.173 0.000 1.240 76 L HN 0.312 nan 8.230 nan 0.000 0.427 77 Y N 4.589 125.158 120.300 0.448 0.000 2.509 77 Y HA 0.706 5.256 4.550 0.000 0.000 0.341 77 Y C -0.785 175.282 175.900 0.278 0.000 1.038 77 Y CA -0.826 57.480 58.100 0.345 0.000 1.089 77 Y CB 1.972 40.517 38.460 0.142 0.000 1.241 77 Y HN 0.499 nan 8.280 nan 0.000 0.468 78 L N 2.925 124.156 121.223 0.013 0.000 2.457 78 L HA 0.473 4.813 4.340 0.000 0.000 0.266 78 L C -1.267 175.376 176.870 -0.379 0.000 0.979 78 L CA -0.686 53.878 54.840 -0.459 0.000 0.857 78 L CB 1.427 42.611 42.059 -1.459 0.000 1.213 78 L HN 0.657 nan 8.230 nan 0.000 0.418 79 Q N 4.875 124.535 119.800 -0.233 0.000 2.303 79 Q HA 0.694 5.034 4.340 0.000 0.000 0.257 79 Q C -1.418 174.385 176.000 -0.328 0.000 0.941 79 Q CA 0.183 55.846 55.803 -0.232 0.000 0.931 79 Q CB 1.205 29.869 28.738 -0.124 0.000 1.215 79 Q HN 0.706 nan 8.270 nan 0.000 0.437 80 M N 3.701 123.050 119.600 -0.418 0.000 2.311 80 M HA 0.422 4.902 4.480 0.000 0.000 0.325 80 M C -0.887 175.308 176.300 -0.174 0.000 1.061 80 M CA -0.912 54.100 55.300 -0.480 0.000 0.957 80 M CB 1.790 33.825 32.600 -0.941 0.000 1.646 80 M HN 0.699 nan 8.290 nan 0.000 0.434 81 N N 4.276 122.977 118.700 0.002 0.000 2.746 81 N HA 0.661 5.401 4.740 0.000 0.000 0.250 81 N C -1.915 173.636 175.510 0.069 0.000 1.146 81 N CA -0.408 52.648 53.050 0.009 0.000 0.828 81 N CB 0.843 39.324 38.487 -0.010 0.000 1.158 81 N HN 0.685 nan 8.380 nan 0.000 0.519 82 L N 0.818 122.087 121.223 0.077 0.000 2.472 82 L HA 0.591 4.931 4.340 0.000 0.000 0.260 82 L C -0.394 176.524 176.870 0.081 0.000 0.963 82 L CA -0.813 54.094 54.840 0.111 0.000 0.829 82 L CB 2.553 44.653 42.059 0.069 0.000 1.348 82 L HN 0.362 nan 8.230 nan 0.000 0.408 83 R N -0.302 120.255 120.500 0.096 0.000 2.778 83 R HA 0.356 4.696 4.340 0.000 0.000 0.277 83 R C 0.750 177.101 176.300 0.085 0.000 0.977 83 R CA -0.591 55.550 56.100 0.067 0.000 0.950 83 R CB 1.921 32.246 30.300 0.043 0.000 1.165 83 R HN 0.648 nan 8.270 nan 0.000 0.474 84 T N 0.658 115.255 114.554 0.071 0.000 2.721 84 T HA -0.184 4.166 4.350 0.000 0.000 0.268 84 T C 1.356 176.113 174.700 0.096 0.000 1.038 84 T CA 2.095 64.245 62.100 0.084 0.000 1.145 84 T CB -0.086 68.822 68.868 0.068 0.000 0.858 84 T HN 0.707 nan 8.240 nan 0.000 0.459 85 E N 0.385 120.633 120.200 0.081 0.000 2.472 85 E HA -0.100 4.250 4.350 0.000 0.000 0.200 85 E C 1.083 177.753 176.600 0.116 0.000 1.046 85 E CA 0.843 57.292 56.400 0.082 0.000 0.871 85 E CB -0.298 29.434 29.700 0.053 0.000 0.806 85 E HN 0.572 nan 8.360 nan 0.000 0.533 86 D N 1.218 121.712 120.400 0.157 0.000 2.355 86 D HA 0.029 4.669 4.640 0.000 0.000 0.218 86 D C -0.016 176.462 176.300 0.297 0.000 1.004 86 D CA 0.226 54.386 54.000 0.267 0.000 0.880 86 D CB 0.176 41.179 40.800 0.340 0.000 0.911 86 D HN -0.026 nan 8.370 nan 0.000 0.528 87 S N 0.606 116.427 115.700 0.202 0.000 2.525 87 S HA 0.423 4.893 4.470 0.000 0.000 0.285 87 S C 0.321 175.036 174.600 0.191 0.000 1.283 87 S CA -0.134 58.181 58.200 0.191 0.000 1.072 87 S CB 0.839 64.127 63.200 0.147 0.000 0.867 87 S HN 0.361 nan 8.310 nan 0.000 0.492 88 A N 3.336 126.299 122.820 0.238 0.000 2.452 88 A HA 0.599 4.920 4.320 0.000 0.000 0.294 88 A C -0.647 177.033 177.584 0.159 0.000 1.010 88 A CA -0.927 51.187 52.037 0.127 0.000 0.613 88 A CB 0.483 19.465 19.000 -0.030 0.000 1.363 88 A HN 0.495 nan 8.150 nan 0.000 0.463 89 T N 1.331 115.895 114.554 0.016 0.000 2.771 89 T HA 0.574 4.924 4.350 0.000 0.000 0.291 89 T C -1.310 173.281 174.700 -0.180 0.000 0.954 89 T CA 0.583 62.650 62.100 -0.055 0.000 1.045 89 T CB -0.090 68.679 68.868 -0.166 0.000 0.917 89 T HN 0.326 nan 8.240 nan 0.000 0.484 90 Y N 2.495 122.696 120.300 -0.164 0.000 2.331 90 Y HA 0.453 5.003 4.550 0.000 0.000 0.338 90 Y C -0.381 175.536 175.900 0.029 0.000 0.992 90 Y CA -1.103 57.008 58.100 0.018 0.000 1.121 90 Y CB 0.765 39.253 38.460 0.047 0.000 1.184 90 Y HN 0.568 nan 8.280 nan 0.000 0.469 91 Y N 1.642 122.212 120.300 0.450 0.000 2.360 91 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 91 Y C 0.065 176.063 175.900 0.163 0.000 1.039 91 Y CA -1.008 57.297 58.100 0.342 0.000 1.109 91 Y CB 1.403 40.093 38.460 0.384 0.000 1.201 91 Y HN 0.618 nan 8.280 nan 0.000 0.458 92 c N 5.536 124.162 118.600 0.043 0.000 2.350 92 c HA 0.901 5.471 4.570 0.000 0.000 0.348 92 c C -0.357 173.537 174.090 -0.326 0.000 1.260 92 c CA -0.401 55.622 56.329 -0.510 0.000 1.966 92 c CB -0.984 41.213 42.510 -0.520 0.000 2.380 92 c HN 0.756 nan 8.230 nan 0.000 0.535 93 V N 4.776 124.420 119.914 -0.450 0.000 3.012 93 V HA 0.626 4.746 4.120 0.000 0.000 0.307 93 V C -0.665 175.206 176.094 -0.371 0.000 1.166 93 V CA -0.931 61.063 62.300 -0.510 0.000 0.974 93 V CB 1.563 32.817 31.823 -0.948 0.000 1.040 93 V HN 1.049 nan 8.190 nan 0.000 0.428 94 R N 2.173 122.466 120.500 -0.345 0.000 2.298 94 R HA 0.325 4.665 4.340 0.000 0.000 0.310 94 R C -0.657 175.498 176.300 -0.243 0.000 1.068 94 R CA -0.272 55.664 56.100 -0.273 0.000 0.957 94 R CB 0.738 30.809 30.300 -0.382 0.000 1.003 94 R HN 0.945 nan 8.270 nan 0.000 0.454 95 D N 3.881 124.178 120.400 -0.172 0.000 2.518 95 D HA 0.001 4.641 4.640 0.000 0.000 0.230 95 D C -0.764 175.422 176.300 -0.189 0.000 1.138 95 D CA -0.253 53.654 54.000 -0.156 0.000 0.964 95 D CB 0.219 40.966 40.800 -0.089 0.000 1.011 95 D HN 0.446 nan 8.370 nan 0.000 0.517 96 N N 1.480 120.069 118.700 -0.184 0.000 2.423 96 N HA -0.001 4.739 4.740 0.000 0.000 0.275 96 N C 1.016 176.388 175.510 -0.229 0.000 1.283 96 N CA 0.207 53.148 53.050 -0.180 0.000 0.932 96 N CB 0.958 39.360 38.487 -0.141 0.000 1.185 96 N HN 0.434 nan 8.380 nan 0.000 0.483 97 G N 1.768 110.392 108.800 -0.293 0.000 2.986 97 G HA2 -0.045 3.915 3.960 0.000 0.000 0.213 97 G HA3 -0.045 3.915 3.960 0.000 0.000 0.213 97 G C 0.339 175.095 174.900 -0.240 0.000 1.156 97 G CA -0.196 44.686 45.100 -0.363 0.000 0.763 97 G HN 0.516 nan 8.290 nan 0.000 0.547 98 S N 1.659 117.256 115.700 -0.171 0.000 2.573 98 S HA 0.094 4.564 4.470 0.000 0.000 0.297 98 S C 0.937 175.473 174.600 -0.107 0.000 1.280 98 S CA 0.470 58.599 58.200 -0.119 0.000 1.061 98 S CB 0.641 63.790 63.200 -0.085 0.000 0.812 98 S HN 0.538 nan 8.310 nan 0.000 0.500 99 D N -0.637 119.709 120.400 -0.089 0.000 3.896 99 D HA -0.287 4.353 4.640 0.000 0.000 0.222 99 D C 0.428 176.677 176.300 -0.086 0.000 1.591 99 D CA 2.174 56.129 54.000 -0.075 0.000 2.232 99 D CB -1.328 39.435 40.800 -0.061 0.000 1.292 99 D HN 1.450 nan 8.370 nan 0.000 0.461 100 V N -5.960 113.940 119.914 -0.023 0.000 2.852 100 V HA 0.145 4.265 4.120 0.000 0.000 0.418 100 V C -1.672 174.423 176.094 0.002 0.000 0.822 100 V CA -0.992 61.322 62.300 0.022 0.000 1.891 100 V CB -1.016 30.720 31.823 -0.145 0.000 2.383 100 V HN 0.212 nan 8.190 nan 0.000 0.478 101 W N 3.015 124.273 121.300 -0.069 0.000 2.761 101 W HA 0.886 5.546 4.660 0.000 0.000 0.340 101 W C 0.835 177.373 176.519 0.032 0.000 1.072 101 W CA 0.025 57.353 57.345 -0.027 0.000 1.215 101 W CB 2.175 31.593 29.460 -0.071 0.000 1.420 101 W HN 1.173 nan 8.180 nan 0.000 0.519 102 G N 0.283 109.268 108.800 0.307 0.000 2.580 102 G HA2 0.468 4.428 3.960 0.000 0.000 0.278 102 G HA3 0.468 4.428 3.960 0.000 0.000 0.278 102 G C 0.592 175.711 174.900 0.365 0.000 1.212 102 G CA -0.131 45.119 45.100 0.250 0.000 0.939 102 G HN 0.690 nan 8.290 nan 0.000 0.513 103 A N -1.196 121.776 122.820 0.253 0.000 2.067 103 A HA 0.516 4.836 4.320 0.000 0.000 0.217 103 A C 1.514 179.245 177.584 0.245 0.000 1.156 103 A CA 1.593 53.781 52.037 0.251 0.000 0.683 103 A CB -0.875 18.209 19.000 0.139 0.000 0.808 103 A HN 2.563 nan 8.150 nan 0.000 0.455 104 G N -2.573 106.318 108.800 0.151 0.000 2.663 104 G HA2 0.211 4.171 3.960 0.000 0.000 0.686 104 G HA3 0.211 4.171 3.960 0.000 0.000 0.686 104 G C -0.349 174.529 174.900 -0.036 0.000 1.246 104 G CA -0.168 44.864 45.100 -0.114 0.000 0.795 104 G HN 0.975 nan 8.290 nan 0.000 0.627 105 T N 0.176 114.724 114.554 -0.010 0.000 2.876 105 T HA 0.720 5.070 4.350 0.000 0.000 0.289 105 T C 0.289 175.004 174.700 0.024 0.000 1.014 105 T CA 0.359 62.471 62.100 0.020 0.000 0.986 105 T CB 1.320 70.216 68.868 0.048 0.000 1.021 105 T HN 0.936 nan 8.240 nan 0.000 0.458 106 T N 3.881 118.436 114.554 0.001 0.000 2.743 106 T HA 0.504 4.854 4.350 0.000 0.000 0.293 106 T C -0.335 174.371 174.700 0.009 0.000 0.945 106 T CA -0.373 61.739 62.100 0.019 0.000 1.030 106 T CB 0.746 69.606 68.868 -0.014 0.000 0.912 106 T HN 0.436 nan 8.240 nan 0.000 0.483 107 V N 4.297 124.252 119.914 0.068 0.000 2.417 107 V HA 0.480 4.600 4.120 0.000 0.000 0.291 107 V C 0.173 176.300 176.094 0.056 0.000 1.024 107 V CA -0.635 61.666 62.300 0.001 0.000 0.861 107 V CB 1.931 33.681 31.823 -0.121 0.000 0.985 107 V HN 0.952 nan 8.190 nan 0.000 0.436 108 T N 4.216 118.784 114.554 0.022 0.000 2.864 108 T HA 0.340 4.690 4.350 0.000 0.000 0.299 108 T C -0.575 174.178 174.700 0.089 0.000 1.011 108 T CA -0.283 61.852 62.100 0.059 0.000 0.975 108 T CB 1.410 70.278 68.868 0.000 0.000 0.962 108 T HN 0.526 nan 8.240 nan 0.000 0.448 109 V N 3.876 123.856 119.914 0.111 0.000 2.318 109 V HA 0.848 4.968 4.120 0.000 0.000 0.271 109 V C -0.377 175.797 176.094 0.134 0.000 1.030 109 V CA 0.089 62.451 62.300 0.104 0.000 0.844 109 V CB 0.548 32.422 31.823 0.085 0.000 1.015 109 V HN 0.904 nan 8.190 nan 0.000 0.460 110 S N 4.000 119.793 115.700 0.154 0.000 2.588 110 S HA 0.438 4.908 4.470 0.000 0.000 0.269 110 S C 0.486 175.140 174.600 0.091 0.000 1.157 110 S CA 0.174 58.463 58.200 0.148 0.000 0.824 110 S CB 1.927 65.296 63.200 0.281 0.000 1.126 110 S HN 0.660 nan 8.310 nan 0.000 0.464 111 S N 0.828 116.540 115.700 0.019 0.000 2.496 111 S HA 0.385 4.855 4.470 0.000 0.000 0.224 111 S C 1.000 175.556 174.600 -0.073 0.000 0.996 111 S CA 0.464 58.654 58.200 -0.017 0.000 0.927 111 S CB -0.502 62.679 63.200 -0.032 0.000 0.774 111 S HN 0.994 nan 8.310 nan 0.000 0.524 112 A N 2.509 125.217 122.820 -0.186 0.000 2.406 112 A HA 0.346 4.666 4.320 0.000 0.000 0.243 112 A C 0.372 177.840 177.584 -0.194 0.000 1.082 112 A CA -0.226 51.574 52.037 -0.395 0.000 0.786 112 A CB 0.196 18.565 19.000 -1.051 0.000 1.029 112 A HN 0.513 nan 8.150 nan 0.000 0.495 113 K N 0.705 121.026 120.400 -0.131 0.000 2.156 113 K HA 0.534 4.854 4.320 0.000 0.000 0.250 113 K C -0.641 176.089 176.600 0.217 0.000 0.955 113 K CA -0.531 55.795 56.287 0.065 0.000 0.855 113 K CB 0.791 33.310 32.500 0.031 0.000 1.101 113 K HN 0.429 nan 8.250 nan 0.000 0.434 114 T N 2.042 116.756 114.554 0.267 0.000 2.934 114 T HA 0.077 4.427 4.350 0.000 0.000 0.306 114 T C -0.505 174.350 174.700 0.259 0.000 1.042 114 T CA 0.341 62.626 62.100 0.309 0.000 1.145 114 T CB 0.176 69.158 68.868 0.190 0.000 0.982 114 T HN 0.594 nan 8.240 nan 0.000 0.544 115 T N 5.948 120.703 114.554 0.336 0.000 3.032 115 T HA 0.437 4.787 4.350 0.000 0.000 0.312 115 T C -2.673 172.192 174.700 0.276 0.000 1.078 115 T CA -1.102 61.148 62.100 0.249 0.000 1.028 115 T CB 2.170 71.155 68.868 0.195 0.000 1.091 115 T HN 0.320 nan 8.240 nan 0.000 0.457 116 P HA 0.349 nan 4.420 nan 0.000 0.274 116 P C -2.812 174.521 177.300 0.055 0.000 1.237 116 P CA -1.649 61.553 63.100 0.170 0.000 0.793 116 P CB -0.008 31.770 31.700 0.129 0.000 0.977 117 P HA 0.185 nan 4.420 nan 0.000 0.286 117 P C -0.579 176.655 177.300 -0.109 0.000 1.261 117 P CA -0.322 62.733 63.100 -0.075 0.000 0.821 117 P CB 0.868 32.394 31.700 -0.290 0.000 1.013 118 S N 0.903 116.513 115.700 -0.150 0.000 2.480 118 S HA 0.397 4.867 4.470 0.000 0.000 0.286 118 S C -0.103 174.163 174.600 -0.557 0.000 1.180 118 S CA -0.535 57.472 58.200 -0.321 0.000 1.075 118 S CB 0.579 63.588 63.200 -0.318 0.000 0.996 118 S HN 0.200 nan 8.310 nan 0.000 0.487 119 V N 4.835 124.430 119.914 -0.531 0.000 2.417 119 V HA 0.457 4.577 4.120 0.000 0.000 0.291 119 V C -1.415 174.431 176.094 -0.413 0.000 1.024 119 V CA -0.716 61.321 62.300 -0.438 0.000 0.861 119 V CB 0.746 32.432 31.823 -0.227 0.000 0.985 119 V HN 0.760 nan 8.190 nan 0.000 0.436 120 Y N 5.819 126.134 120.300 0.026 0.000 2.364 120 Y HA 0.560 5.110 4.550 0.000 0.000 0.340 120 Y C -2.192 173.741 175.900 0.055 0.000 0.975 120 Y CA -3.429 54.695 58.100 0.040 0.000 1.089 120 Y CB 1.793 40.280 38.460 0.045 0.000 1.192 120 Y HN 0.419 nan 8.280 nan 0.000 0.454 121 P HA 0.237 nan 4.420 nan 0.000 0.279 121 P C -0.900 176.506 177.300 0.176 0.000 1.239 121 P CA -0.170 63.039 63.100 0.183 0.000 0.789 121 P CB 1.566 33.369 31.700 0.172 0.000 0.933 122 L N 2.379 123.700 121.223 0.164 0.000 2.313 122 L HA 0.552 4.892 4.340 0.000 0.000 0.273 122 L C 0.462 177.376 176.870 0.075 0.000 1.028 122 L CA -0.698 54.214 54.840 0.119 0.000 0.871 122 L CB 1.144 43.274 42.059 0.118 0.000 1.242 122 L HN 0.372 nan 8.230 nan 0.000 0.434 123 A N 4.851 127.725 122.820 0.091 0.000 2.317 123 A HA 0.851 5.171 4.320 0.000 0.000 0.327 123 A C -1.751 175.883 177.584 0.083 0.000 1.178 123 A CA -1.111 50.983 52.037 0.096 0.000 0.817 123 A CB 0.325 19.455 19.000 0.217 0.000 1.189 123 A HN 0.551 nan 8.150 nan 0.000 0.489 132 S N -0.784 114.926 115.700 0.017 0.000 2.474 132 S HA 0.114 4.584 4.470 0.000 0.000 0.235 132 S C 0.865 175.475 174.600 0.017 0.000 0.997 132 S CA 0.577 58.787 58.200 0.017 0.000 0.949 132 S CB 0.394 63.600 63.200 0.010 0.000 0.766 132 S HN 0.350 nan 8.310 nan 0.000 0.517 133 M N 0.762 120.369 119.600 0.011 0.000 2.572 133 M HA 0.602 5.082 4.480 0.000 0.000 0.299 133 M C -1.464 174.834 176.300 -0.004 0.000 1.205 133 M CA -0.706 54.594 55.300 0.000 0.000 0.876 133 M CB 2.648 35.238 32.600 -0.018 0.000 1.728 133 M HN 0.005 nan 8.290 nan 0.000 0.458 134 V N 1.101 121.000 119.914 -0.024 0.000 2.680 134 V HA 0.662 4.782 4.120 0.000 0.000 0.309 134 V C -0.903 175.100 176.094 -0.152 0.000 1.052 134 V CA -0.078 62.190 62.300 -0.055 0.000 0.908 134 V CB 2.388 34.211 31.823 -0.001 0.000 1.001 134 V HN 0.914 nan 8.190 nan 0.000 0.431 135 T N 8.034 122.495 114.554 -0.155 0.000 2.758 135 T HA 0.627 4.977 4.350 0.000 0.000 0.285 135 T C -0.442 174.100 174.700 -0.262 0.000 0.981 135 T CA -0.158 61.827 62.100 -0.192 0.000 0.965 135 T CB 0.791 69.603 68.868 -0.094 0.000 0.927 135 T HN 0.542 nan 8.240 nan 0.000 0.448 136 L N 2.036 123.032 121.223 -0.377 0.000 2.322 136 L HA 0.914 5.254 4.340 0.000 0.000 0.269 136 L C 0.738 177.473 176.870 -0.224 0.000 1.012 136 L CA -0.929 53.680 54.840 -0.384 0.000 0.815 136 L CB 1.920 43.613 42.059 -0.611 0.000 1.295 136 L HN 0.754 nan 8.230 nan 0.000 0.438 137 G N -0.692 108.106 108.800 -0.002 0.000 2.798 137 G HA2 0.598 4.558 3.960 0.000 0.000 0.286 137 G HA3 0.598 4.558 3.960 0.000 0.000 0.286 137 G C -2.085 173.056 174.900 0.402 0.000 1.389 137 G CA -0.418 44.806 45.100 0.207 0.000 0.894 137 G HN 0.632 nan 8.290 nan 0.000 0.488 138 c N 0.271 119.099 118.600 0.381 0.000 2.716 138 c HA 0.606 5.176 4.570 0.000 0.000 0.366 138 c C -1.213 172.975 174.090 0.164 0.000 1.073 138 c CA -0.744 55.724 56.329 0.232 0.000 1.260 138 c CB 0.235 42.790 42.510 0.074 0.000 1.755 138 c HN 0.806 nan 8.230 nan 0.000 0.475 139 L N 7.203 128.507 121.223 0.135 0.000 2.265 139 L HA 0.700 5.040 4.340 0.000 0.000 0.289 139 L C -0.568 176.315 176.870 0.021 0.000 1.033 139 L CA 0.159 55.075 54.840 0.127 0.000 0.814 139 L CB 1.376 43.562 42.059 0.211 0.000 1.203 139 L HN 0.514 nan 8.230 nan 0.000 0.423 140 V N 5.906 125.840 119.914 0.033 0.000 2.288 140 V HA 0.415 4.535 4.120 0.000 0.000 0.266 140 V C 0.167 176.334 176.094 0.121 0.000 1.048 140 V CA -0.598 61.690 62.300 -0.021 0.000 0.842 140 V CB 0.557 32.337 31.823 -0.071 0.000 1.064 140 V HN 0.742 nan 8.190 nan 0.000 0.472 141 K N 2.998 123.428 120.400 0.051 0.000 2.208 141 K HA 0.653 4.973 4.320 0.000 0.000 0.247 141 K C 0.763 177.446 176.600 0.139 0.000 0.953 141 K CA 0.032 56.397 56.287 0.129 0.000 0.837 141 K CB 1.689 34.272 32.500 0.139 0.000 1.131 141 K HN 0.856 nan 8.250 nan 0.000 0.431 142 G N 3.079 111.947 108.800 0.113 0.000 2.350 142 G HA2 -0.267 3.693 3.960 0.000 0.000 0.298 142 G HA3 -0.267 3.693 3.960 0.000 0.000 0.298 142 G C -0.833 174.140 174.900 0.122 0.000 1.037 142 G CA 1.086 46.229 45.100 0.072 0.000 1.074 142 G HN 0.613 nan 8.290 nan 0.000 0.511 143 Y N -2.036 118.299 120.300 0.058 0.000 2.602 143 Y HA 0.893 5.443 4.550 0.000 0.000 0.342 143 Y C -0.617 175.443 175.900 0.268 0.000 1.029 143 Y CA -3.236 54.876 58.100 0.020 0.000 1.080 143 Y CB 1.564 39.844 38.460 -0.299 0.000 1.284 143 Y HN 0.474 nan 8.280 nan 0.000 0.485 144 F N 2.920 123.010 119.950 0.233 0.000 2.669 144 F HA 0.606 5.133 4.527 0.000 0.000 0.315 144 F C -3.029 173.021 175.800 0.417 0.000 1.109 144 F CA -1.809 56.364 58.000 0.288 0.000 1.028 144 F CB 2.353 41.429 39.000 0.126 0.000 1.287 144 F HN 0.477 nan 8.300 nan 0.000 0.452 145 P HA 0.276 nan 4.420 nan 0.000 0.325 145 P C -0.995 176.257 177.300 -0.080 0.000 1.298 145 P CA -0.263 62.334 63.100 -0.839 0.000 0.771 145 P CB 1.340 32.463 31.700 -0.962 0.000 1.389 146 E N 0.136 120.172 120.200 -0.272 0.000 2.374 146 E HA 0.277 4.627 4.350 0.000 0.000 0.260 146 E C -1.768 174.799 176.600 -0.055 0.000 1.101 146 E CA -0.960 55.343 56.400 -0.162 0.000 0.907 146 E CB -0.017 29.443 29.700 -0.399 0.000 1.014 146 E HN 0.434 nan 8.360 nan 0.000 0.427 147 P HA 0.369 nan 4.420 nan 0.000 0.295 147 P C -1.058 176.266 177.300 0.039 0.000 1.303 147 P CA -0.618 62.483 63.100 0.002 0.000 0.907 147 P CB 1.539 33.218 31.700 -0.035 0.000 1.322 148 V N -3.461 116.412 119.914 -0.070 0.000 2.914 148 V HA 0.848 4.968 4.120 0.000 0.000 0.314 148 V C -0.319 175.705 176.094 -0.117 0.000 1.084 148 V CA -0.762 61.443 62.300 -0.158 0.000 0.963 148 V CB 1.221 32.749 31.823 -0.491 0.000 1.025 148 V HN 0.766 nan 8.190 nan 0.000 0.432 149 T N 0.298 114.787 114.554 -0.108 0.000 2.792 149 T HA 0.789 5.139 4.350 0.000 0.000 0.280 149 T C -0.643 173.984 174.700 -0.122 0.000 0.990 149 T CA -0.621 61.426 62.100 -0.088 0.000 0.960 149 T CB 1.242 70.072 68.868 -0.064 0.000 0.939 149 T HN 0.866 nan 8.240 nan 0.000 0.439 150 V N 4.141 123.984 119.914 -0.119 0.000 2.495 150 V HA 0.817 4.937 4.120 0.000 0.000 0.298 150 V C 0.533 176.524 176.094 -0.172 0.000 1.031 150 V CA -0.584 61.608 62.300 -0.181 0.000 0.871 150 V CB 1.671 33.394 31.823 -0.167 0.000 0.988 150 V HN 1.283 nan 8.190 nan 0.000 0.432 151 T N 0.030 114.418 114.554 -0.277 0.000 2.838 151 T HA 0.722 5.072 4.350 0.000 0.000 0.292 151 T C -1.633 172.819 174.700 -0.413 0.000 1.113 151 T CA -0.780 61.206 62.100 -0.189 0.000 1.008 151 T CB 1.887 70.704 68.868 -0.084 0.000 1.259 151 T HN 0.446 nan 8.240 nan 0.000 0.520 152 W N 0.644 121.927 121.300 -0.029 0.000 2.619 152 W HA 0.592 5.252 4.660 0.000 0.000 0.327 152 W C 0.130 176.642 176.519 -0.013 0.000 1.027 152 W CA -0.411 56.920 57.345 -0.023 0.000 1.233 152 W CB 0.690 30.129 29.460 -0.036 0.000 1.370 152 W HN 1.009 nan 8.180 nan 0.000 0.453 153 N N 2.813 121.613 118.700 0.168 0.000 2.727 153 N HA -0.246 4.494 4.740 0.000 0.000 0.251 153 N C 0.141 175.690 175.510 0.064 0.000 1.040 153 N CA 0.721 53.840 53.050 0.114 0.000 0.712 153 N CB -0.896 37.673 38.487 0.137 0.000 0.912 153 N HN 0.536 nan 8.380 nan 0.000 0.545 154 S N -2.190 113.524 115.700 0.023 0.000 3.473 154 S HA -0.221 4.249 4.470 0.000 0.000 0.339 154 S C 1.439 176.049 174.600 0.016 0.000 1.148 154 S CA 1.748 59.950 58.200 0.004 0.000 0.969 154 S CB -1.537 61.668 63.200 0.007 0.000 0.936 154 S HN 1.306 nan 8.310 nan 0.000 0.530 155 G N -0.491 108.331 108.800 0.036 0.000 2.213 155 G HA2 -0.327 3.633 3.960 0.000 0.000 0.236 155 G HA3 -0.327 3.633 3.960 0.000 0.000 0.236 155 G C 0.952 175.883 174.900 0.051 0.000 0.991 155 G CA 1.001 46.125 45.100 0.040 0.000 0.629 155 G HN 1.075 nan 8.290 nan 0.000 0.517 156 S N -0.511 115.224 115.700 0.057 0.000 2.359 156 S HA 0.105 4.575 4.470 0.000 0.000 0.224 156 S C 1.318 175.951 174.600 0.054 0.000 1.035 156 S CA 1.145 59.376 58.200 0.051 0.000 1.018 156 S CB -0.210 63.023 63.200 0.056 0.000 0.876 156 S HN 0.521 nan 8.310 nan 0.000 0.448 157 L N 2.219 123.495 121.223 0.088 0.000 2.295 157 L HA 0.239 4.579 4.340 0.000 0.000 0.288 157 L C 1.002 177.909 176.870 0.061 0.000 1.079 157 L CA -0.192 54.687 54.840 0.064 0.000 0.830 157 L CB 1.308 43.418 42.059 0.085 0.000 1.200 157 L HN 0.421 nan 8.230 nan 0.000 0.438 158 S N -0.695 115.011 115.700 0.010 0.000 2.575 158 S HA 0.151 4.621 4.470 0.000 0.000 0.230 158 S C 0.765 175.332 174.600 -0.054 0.000 1.062 158 S CA -0.388 57.811 58.200 -0.002 0.000 0.913 158 S CB 0.480 63.680 63.200 -0.000 0.000 0.837 158 S HN 0.429 nan 8.310 nan 0.000 0.487 159 S N 1.068 116.724 115.700 -0.073 0.000 2.610 159 S HA 0.580 5.050 4.470 0.000 0.000 0.273 159 S C 1.057 175.555 174.600 -0.170 0.000 1.274 159 S CA 0.128 58.265 58.200 -0.106 0.000 1.023 159 S CB 0.791 63.945 63.200 -0.077 0.000 0.962 159 S HN 1.203 nan 8.310 nan 0.000 0.523 160 G N 0.739 109.410 108.800 -0.215 0.000 2.179 160 G HA2 -0.208 3.752 3.960 0.000 0.000 0.257 160 G HA3 -0.208 3.752 3.960 0.000 0.000 0.257 160 G C -0.092 174.551 174.900 -0.429 0.000 1.010 160 G CA 0.148 45.074 45.100 -0.290 0.000 0.736 160 G HN 0.635 nan 8.290 nan 0.000 0.513 161 V N 1.399 121.046 119.914 -0.445 0.000 2.547 161 V HA 0.659 4.779 4.120 0.000 0.000 0.299 161 V C -0.121 175.652 176.094 -0.534 0.000 1.040 161 V CA -0.919 61.139 62.300 -0.403 0.000 0.913 161 V CB 1.802 33.531 31.823 -0.158 0.000 0.992 161 V HN 0.370 nan 8.190 nan 0.000 0.449 162 H N 1.884 120.867 119.070 -0.146 0.000 3.078 162 H HA 0.382 4.938 4.556 0.000 0.000 0.319 162 H C -0.651 174.448 175.328 -0.381 0.000 0.995 162 H CA -0.423 55.426 56.048 -0.332 0.000 1.417 162 H CB 1.910 31.399 29.762 -0.455 0.000 1.598 162 H HN 0.528 nan 8.280 nan 0.000 0.515 163 T N 5.070 119.505 114.554 -0.199 0.000 2.770 163 T HA 0.301 4.651 4.350 0.000 0.000 0.297 163 T C 0.310 174.895 174.700 -0.192 0.000 0.997 163 T CA -0.494 61.556 62.100 -0.083 0.000 0.949 163 T CB -0.051 68.830 68.868 0.023 0.000 0.941 163 T HN 0.160 nan 8.240 nan 0.000 0.457 164 F N 3.777 123.794 119.950 0.113 0.000 2.418 164 F HA 0.368 4.895 4.527 0.000 0.000 0.341 164 F C -1.664 174.184 175.800 0.080 0.000 1.120 164 F CA -2.429 55.622 58.000 0.086 0.000 1.232 164 F CB -0.090 38.957 39.000 0.079 0.000 1.175 164 F HN 0.325 nan 8.300 nan 0.000 0.569 165 P HA 0.125 nan 4.420 nan 0.000 0.266 165 P C -0.826 176.585 177.300 0.186 0.000 1.195 165 P CA -0.167 63.029 63.100 0.160 0.000 0.768 165 P CB 0.486 32.266 31.700 0.134 0.000 0.838 166 A N 3.041 125.954 122.820 0.156 0.000 2.445 166 A HA 0.362 4.682 4.320 0.000 0.000 0.242 166 A C -0.174 177.562 177.584 0.253 0.000 1.075 166 A CA -0.073 52.088 52.037 0.207 0.000 0.777 166 A CB 0.123 19.212 19.000 0.149 0.000 1.013 166 A HN 0.386 nan 8.150 nan 0.000 0.493 167 V N 2.685 122.755 119.914 0.261 0.000 2.555 167 V HA 0.332 4.452 4.120 0.000 0.000 0.302 167 V C -0.377 175.807 176.094 0.149 0.000 1.038 167 V CA -0.595 61.824 62.300 0.197 0.000 0.887 167 V CB 1.463 33.348 31.823 0.104 0.000 0.991 167 V HN 0.806 nan 8.190 nan 0.000 0.434 168 L N 4.549 125.788 121.223 0.026 0.000 2.281 168 L HA 0.580 4.920 4.340 0.000 0.000 0.285 168 L C -0.239 176.525 176.870 -0.176 0.000 1.074 168 L CA 0.295 54.953 54.840 -0.304 0.000 0.817 168 L CB 1.062 42.898 42.059 -0.372 0.000 1.168 168 L HN 0.804 nan 8.230 nan 0.000 0.434 169 Q N 3.448 123.132 119.800 -0.193 0.000 2.397 169 Q HA 0.451 4.791 4.340 0.000 0.000 0.260 169 Q C -0.444 175.473 176.000 -0.139 0.000 1.002 169 Q CA -0.078 55.653 55.803 -0.121 0.000 0.716 169 Q CB 1.029 29.726 28.738 -0.068 0.000 1.258 169 Q HN 0.678 nan 8.270 nan 0.000 0.477 170 S N 4.641 120.259 115.700 -0.137 0.000 3.667 170 S HA -0.142 4.328 4.470 0.000 0.000 0.405 170 S C -0.396 174.085 174.600 -0.199 0.000 0.913 170 S CA 0.898 59.016 58.200 -0.138 0.000 1.288 170 S CB -1.271 61.871 63.200 -0.097 0.000 0.905 170 S HN 0.922 nan 8.310 nan 0.000 0.550 171 D N -1.321 118.914 120.400 -0.276 0.000 3.077 171 D HA -0.209 4.431 4.640 0.000 0.000 0.217 171 D C -0.127 175.914 176.300 -0.431 0.000 1.162 171 D CA 1.590 55.326 54.000 -0.440 0.000 0.943 171 D CB -0.940 39.603 40.800 -0.429 0.000 1.122 171 D HN 0.653 nan 8.370 nan 0.000 0.413 172 L N 0.080 121.120 121.223 -0.304 0.000 2.436 172 L HA 0.401 4.741 4.340 0.000 0.000 0.268 172 L C -0.289 176.397 176.870 -0.306 0.000 0.974 172 L CA -0.964 53.750 54.840 -0.210 0.000 0.826 172 L CB 1.553 43.543 42.059 -0.115 0.000 1.291 172 L HN -0.225 nan 8.230 nan 0.000 0.406 173 Y N 0.870 120.978 120.300 -0.319 0.000 2.320 173 Y HA 0.513 5.063 4.550 0.000 0.000 0.324 173 Y C 0.455 176.106 175.900 -0.415 0.000 1.190 173 Y CA -0.153 57.651 58.100 -0.492 0.000 1.215 173 Y CB 1.981 39.862 38.460 -0.964 0.000 1.221 173 Y HN 0.379 nan 8.280 nan 0.000 0.486 174 T N 4.778 119.373 114.554 0.070 0.000 2.971 174 T HA 0.640 4.990 4.350 0.000 0.000 0.304 174 T C -1.458 173.379 174.700 0.228 0.000 1.038 174 T CA -0.679 61.521 62.100 0.167 0.000 1.007 174 T CB 1.018 69.948 68.868 0.104 0.000 1.055 174 T HN 0.475 nan 8.240 nan 0.000 0.451 175 L N 0.405 121.791 121.223 0.272 0.000 2.502 175 L HA 1.053 5.393 4.340 0.000 0.000 0.253 175 L C -0.561 176.435 176.870 0.209 0.000 1.070 175 L CA -0.937 54.048 54.840 0.242 0.000 0.871 175 L CB 1.592 43.809 42.059 0.263 0.000 1.487 175 L HN 0.664 nan 8.230 nan 0.000 0.408 176 S N -0.790 115.066 115.700 0.260 0.000 2.618 176 S HA 0.904 5.374 4.470 0.000 0.000 0.277 176 S C -0.844 174.012 174.600 0.426 0.000 1.138 176 S CA -0.368 57.997 58.200 0.275 0.000 0.844 176 S CB 1.398 64.719 63.200 0.202 0.000 1.127 176 S HN 1.173 nan 8.310 nan 0.000 0.474 177 S N 0.677 116.620 115.700 0.405 0.000 2.575 177 S HA 0.765 5.235 4.470 0.000 0.000 0.278 177 S C -0.886 174.026 174.600 0.520 0.000 1.139 177 S CA -0.369 58.109 58.200 0.464 0.000 0.954 177 S CB 1.249 64.707 63.200 0.430 0.000 1.054 177 S HN 1.429 nan 8.310 nan 0.000 0.483 178 S N 2.775 118.692 115.700 0.361 0.000 2.532 178 S HA 0.867 5.337 4.470 0.000 0.000 0.301 178 S C -0.868 173.596 174.600 -0.226 0.000 1.083 178 S CA -0.715 57.558 58.200 0.121 0.000 1.025 178 S CB 1.616 64.945 63.200 0.215 0.000 1.056 178 S HN 1.049 nan 8.310 nan 0.000 0.494 179 V N 1.726 121.292 119.914 -0.579 0.000 2.760 179 V HA 0.732 4.852 4.120 0.000 0.000 0.309 179 V C -1.110 174.677 176.094 -0.512 0.000 1.077 179 V CA -0.132 61.702 62.300 -0.775 0.000 0.910 179 V CB 2.256 33.141 31.823 -1.564 0.000 1.008 179 V HN 1.133 nan 8.190 nan 0.000 0.424 180 T N 6.221 120.557 114.554 -0.364 0.000 2.786 180 T HA 0.700 5.050 4.350 0.000 0.000 0.283 180 T C -0.537 174.036 174.700 -0.212 0.000 0.992 180 T CA -0.284 61.669 62.100 -0.245 0.000 0.954 180 T CB 1.263 70.043 68.868 -0.147 0.000 0.934 180 T HN 1.148 nan 8.240 nan 0.000 0.440 181 V N 1.513 121.319 119.914 -0.180 0.000 3.102 181 V HA 0.801 4.921 4.120 0.000 0.000 0.312 181 V C -3.144 172.924 176.094 -0.044 0.000 1.135 181 V CA -3.459 58.775 62.300 -0.110 0.000 1.022 181 V CB 1.741 33.502 31.823 -0.104 0.000 1.056 181 V HN 0.446 nan 8.190 nan 0.000 0.436 182 P HA 0.154 nan 4.420 nan 0.000 0.265 182 P C 1.031 178.367 177.300 0.060 0.000 1.193 182 P CA 0.592 63.703 63.100 0.018 0.000 0.765 182 P CB 0.883 32.593 31.700 0.018 0.000 0.823 183 S N 1.297 117.036 115.700 0.066 0.000 2.465 183 S HA -0.173 4.297 4.470 0.000 0.000 0.241 183 S C 1.668 176.333 174.600 0.108 0.000 1.000 183 S CA 1.472 59.739 58.200 0.112 0.000 0.964 183 S CB -1.199 62.053 63.200 0.086 0.000 0.763 183 S HN 0.512 nan 8.310 nan 0.000 0.512 184 S N 1.439 117.182 115.700 0.072 0.000 2.522 184 S HA -0.028 4.442 4.470 0.000 0.000 0.227 184 S C 1.593 176.232 174.600 0.064 0.000 0.986 184 S CA 0.774 59.005 58.200 0.053 0.000 0.929 184 S CB -0.928 62.292 63.200 0.034 0.000 0.769 184 S HN 0.780 nan 8.310 nan 0.000 0.529 185 T N -3.686 110.927 114.554 0.099 0.000 3.134 185 T HA 0.370 4.720 4.350 0.000 0.000 0.260 185 T C -0.574 174.257 174.700 0.218 0.000 1.027 185 T CA -0.726 61.443 62.100 0.116 0.000 0.913 185 T CB -0.579 68.346 68.868 0.094 0.000 1.046 185 T HN 0.559 nan 8.240 nan 0.000 0.553 186 W N 1.262 122.561 121.300 -0.002 0.000 3.707 186 W HA 0.464 5.124 4.660 0.000 0.000 0.294 186 W C -2.912 173.611 176.519 0.006 0.000 1.248 186 W CA -1.869 55.478 57.345 0.004 0.000 1.217 186 W CB 1.451 30.909 29.460 -0.003 0.000 1.306 186 W HN -0.165 nan 8.180 nan 0.000 0.532 187 P HA -0.059 nan 4.420 nan 0.000 0.247 187 P C 1.529 178.588 177.300 -0.401 0.000 1.225 187 P CA 1.111 63.522 63.100 -1.149 0.000 0.768 187 P CB 0.410 31.472 31.700 -1.064 0.000 1.020 188 S N 0.114 115.704 115.700 -0.182 0.000 2.427 188 S HA -0.159 4.311 4.470 0.000 0.000 0.231 188 S C 0.966 175.551 174.600 -0.025 0.000 1.045 188 S CA 1.291 59.449 58.200 -0.070 0.000 1.154 188 S CB -0.453 62.742 63.200 -0.009 0.000 1.093 188 S HN 0.093 nan 8.310 nan 0.000 0.422 189 E N 1.820 122.048 120.200 0.047 0.000 2.313 189 E HA 0.278 4.628 4.350 0.000 0.000 0.272 189 E C 0.075 176.763 176.600 0.148 0.000 1.038 189 E CA -0.147 56.303 56.400 0.084 0.000 0.863 189 E CB 1.011 30.770 29.700 0.099 0.000 1.060 189 E HN 0.646 nan 8.360 nan 0.000 0.402 190 T N -1.697 112.937 114.554 0.133 0.000 2.919 190 T HA 0.351 4.701 4.350 0.000 0.000 0.302 190 T C 0.230 175.082 174.700 0.253 0.000 1.031 190 T CA -0.729 61.483 62.100 0.187 0.000 1.127 190 T CB 0.546 69.490 68.868 0.126 0.000 0.952 190 T HN 0.113 nan 8.240 nan 0.000 0.540 191 V N 3.453 123.573 119.914 0.343 0.000 2.443 191 V HA 0.480 4.600 4.120 0.000 0.000 0.293 191 V C 0.039 176.327 176.094 0.323 0.000 1.021 191 V CA -0.691 61.795 62.300 0.311 0.000 0.848 191 V CB 1.751 33.702 31.823 0.213 0.000 0.998 191 V HN 1.177 nan 8.190 nan 0.000 0.424 192 T N 3.419 118.144 114.554 0.285 0.000 2.841 192 T HA 0.302 4.652 4.350 0.000 0.000 0.283 192 T C -0.478 174.231 174.700 0.015 0.000 1.000 192 T CA -0.335 61.863 62.100 0.164 0.000 0.977 192 T CB 1.535 70.452 68.868 0.082 0.000 0.979 192 T HN 0.747 nan 8.240 nan 0.000 0.446 193 c N 5.218 123.678 118.600 -0.234 0.000 2.325 193 c HA 0.489 5.059 4.570 0.000 0.000 0.347 193 c C -0.307 173.514 174.090 -0.448 0.000 1.263 193 c CA -0.853 55.026 56.329 -0.750 0.000 1.806 193 c CB -1.280 40.783 42.510 -0.745 0.000 2.405 193 c HN 0.766 nan 8.230 nan 0.000 0.537 194 N N 5.204 123.624 118.700 -0.467 0.000 2.424 194 N HA 0.459 5.199 4.740 0.000 0.000 0.271 194 N C -1.127 174.218 175.510 -0.276 0.000 0.985 194 N CA -0.264 52.620 53.050 -0.277 0.000 0.921 194 N CB 1.943 40.316 38.487 -0.190 0.000 1.149 194 N HN 0.488 nan 8.380 nan 0.000 0.492 195 V N 1.034 120.818 119.914 -0.217 0.000 2.444 195 V HA 0.691 4.811 4.120 0.000 0.000 0.294 195 V C -0.209 175.799 176.094 -0.144 0.000 1.022 195 V CA -0.879 61.299 62.300 -0.203 0.000 0.850 195 V CB 1.381 33.068 31.823 -0.227 0.000 0.992 195 V HN 0.771 nan 8.190 nan 0.000 0.426 196 A N 3.083 125.828 122.820 -0.124 0.000 2.331 196 A HA 0.762 5.082 4.320 0.000 0.000 0.320 196 A C -0.892 176.672 177.584 -0.032 0.000 1.138 196 A CA -0.444 51.550 52.037 -0.072 0.000 0.790 196 A CB 0.733 19.694 19.000 -0.066 0.000 1.206 196 A HN 0.990 nan 8.150 nan 0.000 0.470 197 H N 3.694 122.684 119.070 -0.134 0.000 2.569 197 H HA 0.427 4.983 4.556 0.000 0.000 0.247 197 H C -2.475 172.810 175.328 -0.072 0.000 1.346 197 H CA -2.020 53.950 56.048 -0.130 0.000 1.502 197 H CB 1.125 30.799 29.762 -0.147 0.000 1.512 197 H HN 0.340 nan 8.280 nan 0.000 0.502 198 P HA -0.242 nan 4.420 nan 0.000 0.217 198 P C 1.403 178.530 177.300 -0.289 0.000 1.151 198 P CA 2.251 65.234 63.100 -0.195 0.000 0.849 198 P CB 0.206 31.826 31.700 -0.133 0.000 0.787 199 A N -0.181 122.331 122.820 -0.512 0.000 1.948 199 A HA -0.216 4.104 4.320 0.000 0.000 0.220 199 A C 2.045 179.454 177.584 -0.292 0.000 1.177 199 A CA 2.528 54.307 52.037 -0.429 0.000 0.636 199 A CB -1.366 17.322 19.000 -0.520 0.000 0.815 199 A HN 0.384 nan 8.150 nan 0.000 0.449 200 S N -2.394 113.102 115.700 -0.340 0.000 2.602 200 S HA 0.370 4.840 4.470 0.000 0.000 0.240 200 S C 0.386 174.967 174.600 -0.033 0.000 0.992 200 S CA 0.623 58.789 58.200 -0.056 0.000 0.971 200 S CB -0.236 63.051 63.200 0.145 0.000 0.855 200 S HN 0.727 nan 8.310 nan 0.000 0.481 201 S N 1.222 116.873 115.700 -0.082 0.000 3.559 201 S HA -0.132 4.338 4.470 0.000 0.000 0.369 201 S C 0.112 174.703 174.600 -0.015 0.000 0.987 201 S CA 1.021 59.193 58.200 -0.046 0.000 1.187 201 S CB -2.065 61.117 63.200 -0.030 0.000 0.914 201 S HN 0.801 nan 8.310 nan 0.000 0.480 202 T N 1.436 115.992 114.554 0.002 0.000 2.855 202 T HA 0.659 5.009 4.350 0.000 0.000 0.281 202 T C -0.168 174.532 174.700 -0.001 0.000 1.007 202 T CA -0.725 61.389 62.100 0.023 0.000 1.009 202 T CB 1.728 70.641 68.868 0.075 0.000 0.983 202 T HN 0.226 nan 8.240 nan 0.000 0.455 203 K N 2.228 122.617 120.400 -0.018 0.000 2.652 203 K HA 0.585 4.905 4.320 0.000 0.000 0.249 203 K C -1.974 174.599 176.600 -0.046 0.000 0.986 203 K CA -0.517 55.747 56.287 -0.038 0.000 0.867 203 K CB 1.009 33.489 32.500 -0.034 0.000 1.201 203 K HN 0.391 nan 8.250 nan 0.000 0.450 204 V N 3.839 123.711 119.914 -0.070 0.000 2.588 204 V HA 0.504 4.624 4.120 0.000 0.000 0.304 204 V C -0.967 175.071 176.094 -0.092 0.000 1.042 204 V CA -0.823 61.433 62.300 -0.073 0.000 0.877 204 V CB 2.030 33.801 31.823 -0.087 0.000 0.996 204 V HN 0.764 nan 8.190 nan 0.000 0.425 205 D N 3.498 123.857 120.400 -0.068 0.000 2.278 205 D HA 0.513 5.153 4.640 0.000 0.000 0.245 205 D C -0.536 175.734 176.300 -0.050 0.000 1.052 205 D CA -0.565 53.393 54.000 -0.071 0.000 0.834 205 D CB 2.463 43.239 40.800 -0.041 0.000 1.194 205 D HN 0.293 nan 8.370 nan 0.000 0.481 206 K N 1.696 122.058 120.400 -0.063 0.000 2.535 206 K HA 0.184 4.504 4.320 0.000 0.000 0.253 206 K C -0.599 176.022 176.600 0.035 0.000 0.953 206 K CA -0.669 55.611 56.287 -0.012 0.000 0.863 206 K CB 1.266 33.752 32.500 -0.024 0.000 1.111 206 K HN 0.129 nan 8.250 nan 0.000 0.431 207 K N 4.720 125.167 120.400 0.077 0.000 2.350 207 K HA 0.200 4.520 4.320 0.000 0.000 0.279 207 K C -0.295 176.420 176.600 0.192 0.000 1.027 207 K CA -0.463 55.905 56.287 0.135 0.000 0.969 207 K CB 0.514 33.085 32.500 0.119 0.000 0.954 207 K HN 0.489 nan 8.250 nan 0.000 0.474 208 I N 5.591 126.330 120.570 0.282 0.000 2.322 208 I HA 0.105 4.275 4.170 0.000 0.000 0.292 208 I C 0.012 176.418 176.117 0.481 0.000 1.060 208 I CA -0.281 61.224 61.300 0.343 0.000 1.309 208 I CB 0.530 38.704 38.000 0.289 0.000 1.415 208 I HN 0.327 nan 8.210 nan 0.000 0.492 209 V N 9.467 129.593 119.914 0.353 0.000 2.555 209 V HA 0.571 4.691 4.120 0.000 0.000 0.302 209 V C -1.890 174.375 176.094 0.286 0.000 1.038 209 V CA -1.646 60.817 62.300 0.273 0.000 0.887 209 V CB 2.037 33.945 31.823 0.140 0.000 0.991 209 V HN 0.613 nan 8.190 nan 0.000 0.434 210 P HA 0.000 nan 4.420 nan 0.000 0.216 210 P CA 0.000 63.193 63.100 0.154 0.000 0.800 210 P CB 0.000 31.657 31.700 -0.072 0.000 0.726