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 1gaf_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVKL ScTASGFNIK DTYMHWVKQR PKQGLEWIGR DATA SEQUENCE IDPANVDTKY DPKFQDKATI TADTSSKTTY LQLSSLTSED TAVYYcASYY DATA SEQUENCE GIYWGQGTTL TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KVEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.885 176.000 -0.192 0.000 1.003 1 Q CA 0.000 55.746 55.803 -0.095 0.000 1.022 1 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 2 V N -0.887 118.845 119.914 -0.304 0.000 2.421 2 V HA 0.033 nan 4.120 nan 0.000 0.271 2 V C -0.557 175.163 176.094 -0.623 0.000 1.031 2 V CA -0.651 61.273 62.300 -0.625 0.000 1.032 2 V CB -1.473 29.765 31.823 -0.975 0.000 1.009 2 V HN 0.161 8.213 8.190 -0.230 0.000 0.477 3 Q N 2.937 122.467 119.800 -0.450 0.000 2.687 3 Q HA 0.405 nan 4.340 nan 0.000 0.305 3 Q C -1.873 174.055 176.000 -0.121 0.000 1.006 3 Q CA -2.230 53.436 55.803 -0.228 0.000 0.763 3 Q CB 2.627 31.322 28.738 -0.073 0.000 1.506 3 Q HN -0.458 7.551 8.270 -0.436 0.000 0.459 4 L N -0.058 121.163 121.223 -0.003 0.000 2.298 4 L HA 0.424 nan 4.340 nan 0.000 0.284 4 L C -1.613 175.265 176.870 0.014 0.000 1.013 4 L CA -0.462 54.388 54.840 0.016 0.000 0.824 4 L CB 0.787 42.870 42.059 0.039 0.000 1.221 4 L HN 0.411 8.669 8.230 0.048 0.000 0.418 5 Q N 4.237 124.035 119.800 -0.004 0.000 2.325 5 Q HA 0.343 nan 4.340 nan 0.000 0.262 5 Q C -1.526 174.479 176.000 0.009 0.000 0.968 5 Q CA -1.723 54.083 55.803 0.005 0.000 0.877 5 Q CB 2.319 31.054 28.738 -0.005 0.000 1.253 5 Q HN 0.831 9.093 8.270 -0.015 0.000 0.448 6 Q N 6.107 125.923 119.800 0.027 0.000 2.257 6 Q HA 0.519 nan 4.340 nan 0.000 0.262 6 Q C -0.425 175.610 176.000 0.058 0.000 0.997 6 Q CA -1.534 54.299 55.803 0.050 0.000 0.873 6 Q CB 2.781 31.554 28.738 0.059 0.000 1.312 6 Q HN -0.086 8.455 8.270 0.032 -0.252 0.450 7 S N 2.225 117.975 115.700 0.082 0.000 2.596 7 S HA 0.068 nan 4.470 nan 0.000 0.260 7 S C 0.012 174.646 174.600 0.057 0.000 1.336 7 S CA 0.132 58.373 58.200 0.068 0.000 0.993 7 S CB 0.951 64.200 63.200 0.081 0.000 0.923 7 S HN 0.439 8.820 8.310 0.117 0.000 0.567 8 G N -0.904 107.921 108.800 0.042 0.000 2.621 8 G HA2 0.008 nan 3.960 nan 0.000 0.271 8 G HA3 0.008 nan 3.960 nan 0.000 0.271 8 G C -0.635 174.284 174.900 0.032 0.000 1.236 8 G CA -0.896 44.222 45.100 0.030 0.000 0.958 8 G HN 0.062 8.375 8.290 0.040 0.000 0.512 9 A N -0.790 122.042 122.820 0.020 0.000 2.520 9 A HA 0.007 nan 4.320 nan 0.000 0.235 9 A C -0.496 177.102 177.584 0.023 0.000 1.065 9 A CA 0.888 52.938 52.037 0.021 0.000 0.764 9 A CB 0.450 19.451 19.000 0.002 0.000 1.002 9 A HN 0.053 8.210 8.150 0.011 0.000 0.502 10 E N 0.540 120.761 120.200 0.035 0.000 2.266 10 E HA 0.325 nan 4.350 nan 0.000 0.268 10 E C -1.941 174.688 176.600 0.048 0.000 0.879 10 E CA -1.252 55.170 56.400 0.036 0.000 0.762 10 E CB 3.808 33.527 29.700 0.031 0.000 1.199 10 E HN 0.215 8.603 8.360 0.048 0.000 0.422 11 L N 2.402 123.656 121.223 0.052 0.000 2.406 11 L HA 0.596 nan 4.340 nan 0.000 0.270 11 L C -1.449 175.478 176.870 0.094 0.000 0.982 11 L CA -0.424 54.466 54.840 0.083 0.000 0.843 11 L CB 1.324 43.426 42.059 0.072 0.000 1.225 11 L HN -0.060 8.196 8.230 0.043 0.000 0.412 12 V N 2.573 122.550 119.914 0.105 0.000 3.141 12 V HA 0.576 nan 4.120 nan 0.000 0.312 12 V C -1.727 174.422 176.094 0.091 0.000 1.157 12 V CA -2.786 59.563 62.300 0.082 0.000 1.041 12 V CB 4.366 36.218 31.823 0.050 0.000 1.071 12 V HN 0.723 8.986 8.190 0.122 0.000 0.441 13 K N -0.437 120.000 120.400 0.061 0.000 2.098 13 K HA 0.544 nan 4.320 nan 0.000 0.261 13 K C -1.755 174.865 176.600 0.034 0.000 0.987 13 K CA -3.198 53.116 56.287 0.045 0.000 0.916 13 K CB -0.465 32.052 32.500 0.028 0.000 1.039 13 K HN 0.307 8.586 8.250 0.048 0.000 0.455 14 P HA -0.124 nan 4.420 nan 0.000 0.268 14 P C -0.054 177.252 177.300 0.010 0.000 1.205 14 P CA 0.393 63.505 63.100 0.020 0.000 0.771 14 P CB -0.044 31.663 31.700 0.013 0.000 0.858 15 G N 3.102 111.906 108.800 0.008 0.000 2.259 15 G HA2 -0.393 nan 3.960 nan 0.000 0.217 15 G HA3 -0.393 nan 3.960 nan 0.000 0.217 15 G C -0.871 174.027 174.900 -0.003 0.000 1.001 15 G CA -0.206 44.894 45.100 -0.000 0.000 0.627 15 G HN 0.580 8.766 8.290 0.012 0.111 0.501 16 A N 0.672 123.492 122.820 0.001 0.000 2.275 16 A HA 0.245 nan 4.320 nan 0.000 0.282 16 A C -1.860 175.717 177.584 -0.012 0.000 1.275 16 A CA -0.604 51.431 52.037 -0.004 0.000 0.842 16 A CB 1.174 20.177 19.000 0.004 0.000 1.280 16 A HN -0.436 7.634 8.150 0.008 0.085 0.508 17 S N -3.086 112.602 115.700 -0.020 0.000 2.595 17 S HA 0.775 nan 4.470 nan 0.000 0.281 17 S C -1.465 173.110 174.600 -0.043 0.000 1.117 17 S CA -1.093 57.085 58.200 -0.037 0.000 0.873 17 S CB 2.352 65.524 63.200 -0.046 0.000 1.108 17 S HN -0.213 8.087 8.310 -0.017 0.000 0.477 18 V N -4.423 115.450 119.914 -0.068 0.000 3.078 18 V HA 0.559 nan 4.120 nan 0.000 0.311 18 V C -2.417 173.613 176.094 -0.107 0.000 1.138 18 V CA -2.793 59.462 62.300 -0.075 0.000 1.007 18 V CB 3.466 35.241 31.823 -0.080 0.000 1.045 18 V HN 0.685 8.825 8.190 -0.083 0.000 0.432 19 K N 2.391 122.740 120.400 -0.085 0.000 2.640 19 K HA 0.584 nan 4.320 nan 0.000 0.245 19 K C -0.478 176.101 176.600 -0.035 0.000 0.962 19 K CA -0.243 55.994 56.287 -0.082 0.000 0.896 19 K CB 1.491 33.957 32.500 -0.058 0.000 1.147 19 K HN 0.219 8.435 8.250 -0.057 0.000 0.445 20 L N 6.189 127.345 121.223 -0.111 0.000 2.375 20 L HA 0.608 nan 4.340 nan 0.000 0.268 20 L C -0.832 176.066 176.870 0.047 0.000 1.058 20 L CA -0.971 53.845 54.840 -0.040 0.000 0.803 20 L CB 1.769 43.761 42.059 -0.112 0.000 1.212 20 L HN 0.693 8.782 8.230 -0.234 0.000 0.451 21 S N -0.816 114.981 115.700 0.161 0.000 2.570 21 S HA 0.730 nan 4.470 nan 0.000 0.286 21 S C -2.046 172.677 174.600 0.204 0.000 1.099 21 S CA -1.842 56.417 58.200 0.099 0.000 0.913 21 S CB 2.852 66.019 63.200 -0.054 0.000 1.085 21 S HN 0.443 8.850 8.310 0.162 0.000 0.480 22 c N 1.497 120.163 118.600 0.109 0.000 2.522 22 c HA 0.571 nan 4.570 nan 0.000 0.344 22 c C -1.722 172.331 174.090 -0.062 0.000 1.104 22 c CA -0.699 55.634 56.329 0.006 0.000 1.317 22 c CB 1.540 43.947 42.510 -0.172 0.000 1.896 22 c HN 0.356 8.581 8.230 -0.008 0.000 0.443 23 T N 9.639 124.164 114.554 -0.048 0.000 2.794 23 T HA 0.549 nan 4.350 nan 0.000 0.280 23 T C -1.582 173.112 174.700 -0.010 0.000 0.987 23 T CA -0.916 61.161 62.100 -0.038 0.000 0.993 23 T CB 2.043 70.893 68.868 -0.030 0.000 0.939 23 T HN 1.032 9.254 8.240 -0.029 0.000 0.449 24 A N 5.922 128.759 122.820 0.029 0.000 2.415 24 A HA 0.401 nan 4.320 nan 0.000 0.309 24 A C -0.768 176.818 177.584 0.003 0.000 1.356 24 A CA -1.452 50.643 52.037 0.097 0.000 0.998 24 A CB 0.003 19.182 19.000 0.297 0.000 1.145 24 A HN 0.572 8.739 8.150 0.029 0.000 0.545 25 S N 6.490 122.131 115.700 -0.099 0.000 2.437 25 S HA -0.169 nan 4.470 nan 0.000 0.304 25 S C -0.228 174.198 174.600 -0.290 0.000 1.167 25 S CA 1.160 59.270 58.200 -0.150 0.000 1.106 25 S CB -0.694 62.426 63.200 -0.133 0.000 1.099 25 S HN 0.314 8.568 8.310 -0.094 0.000 0.524 26 G N 4.241 112.912 108.800 -0.216 0.000 2.638 26 G HA2 -0.348 nan 3.960 nan 0.000 0.269 26 G HA3 -0.348 nan 3.960 nan 0.000 0.269 26 G C -1.445 173.234 174.900 -0.368 0.000 1.141 26 G CA 0.200 45.138 45.100 -0.270 0.000 1.081 26 G HN -0.050 8.172 8.290 -0.114 0.000 0.527 27 F N -0.549 119.366 119.950 -0.059 0.000 3.168 27 F HA 0.380 nan 4.527 nan 0.000 0.330 27 F C -1.496 174.286 175.800 -0.030 0.000 1.220 27 F CA -1.827 56.143 58.000 -0.051 0.000 0.960 27 F CB 2.837 41.800 39.000 -0.063 0.000 1.501 27 F HN -0.481 7.854 8.300 0.057 0.000 0.521 28 N N -0.646 118.185 118.700 0.217 0.000 3.278 28 N HA 0.290 nan 4.740 nan 0.000 0.307 28 N C 0.470 175.989 175.510 0.015 0.000 1.551 28 N CA -0.810 52.288 53.050 0.081 0.000 0.794 28 N CB 2.639 41.161 38.487 0.057 0.000 1.770 28 N HN -0.123 8.368 8.380 0.185 0.000 0.612 29 I N 0.591 121.162 120.570 0.002 0.000 2.335 29 I HA -0.330 nan 4.170 nan 0.000 0.251 29 I C 0.680 176.772 176.117 -0.042 0.000 1.129 29 I CA 3.062 64.355 61.300 -0.012 0.000 1.402 29 I CB 0.113 38.109 38.000 -0.006 0.000 1.069 29 I HN 0.506 8.722 8.210 0.010 0.000 0.424 30 K N -1.878 118.478 120.400 -0.074 0.000 2.283 30 K HA -0.211 nan 4.320 nan 0.000 0.202 30 K C 0.883 177.371 176.600 -0.187 0.000 1.048 30 K CA 2.684 58.892 56.287 -0.132 0.000 0.948 30 K CB -0.540 31.870 32.500 -0.151 0.000 0.742 30 K HN 0.215 8.410 8.250 -0.058 0.021 0.458 31 D N -3.258 117.017 120.400 -0.207 0.000 2.363 31 D HA 0.225 nan 4.640 nan 0.000 0.214 31 D C 0.245 176.448 176.300 -0.160 0.000 1.093 31 D CA 0.780 54.576 54.000 -0.340 0.000 0.837 31 D CB 0.779 41.050 40.800 -0.882 0.000 0.948 31 D HN -0.373 7.734 8.370 -0.153 0.171 0.507 32 T N -0.109 114.412 114.554 -0.054 0.000 3.169 32 T HA 0.045 nan 4.350 nan 0.000 0.250 32 T C -0.759 173.948 174.700 0.012 0.000 1.111 32 T CA 0.253 62.346 62.100 -0.010 0.000 1.010 32 T CB -0.175 68.694 68.868 0.000 0.000 0.984 32 T HN -0.680 7.342 8.240 -0.053 0.187 0.537 33 Y N 4.256 124.487 120.300 -0.115 0.000 2.531 33 Y HA -0.179 nan 4.550 nan 0.000 0.347 33 Y C -2.439 173.387 175.900 -0.124 0.000 1.024 33 Y CA 0.155 58.190 58.100 -0.108 0.000 1.306 33 Y CB -0.371 38.033 38.460 -0.094 0.000 1.149 33 Y HN -0.786 7.449 8.280 0.099 0.104 0.527 34 M N 4.732 124.255 119.600 -0.128 0.000 2.518 34 M HA 0.381 nan 4.480 nan 0.000 0.300 34 M C -1.686 174.450 176.300 -0.274 0.000 1.175 34 M CA -1.101 54.109 55.300 -0.150 0.000 0.890 34 M CB 5.076 37.579 32.600 -0.163 0.000 1.710 34 M HN -0.245 7.888 8.290 -0.262 0.000 0.453 35 H N -0.123 118.848 119.070 -0.165 0.000 2.533 35 H HA 0.638 nan 4.556 nan 0.000 0.343 35 H C -1.198 173.936 175.328 -0.324 0.000 1.160 35 H CA -0.824 55.153 56.048 -0.118 0.000 1.218 35 H CB 3.199 32.980 29.762 0.032 0.000 1.566 35 H HN 0.781 8.904 8.280 -0.081 0.108 0.522 36 W N -1.147 120.088 121.300 -0.110 0.000 2.683 36 W HA 0.288 nan 4.660 nan 0.000 0.329 36 W C -1.798 174.664 176.519 -0.095 0.000 1.037 36 W CA -0.667 56.630 57.345 -0.080 0.000 1.232 36 W CB 2.250 31.628 29.460 -0.136 0.000 1.390 36 W HN 0.518 8.667 8.180 -0.052 0.000 0.465 37 V N 3.505 123.606 119.914 0.312 0.000 2.823 37 V HA 0.735 nan 4.120 nan 0.000 0.312 37 V C -2.104 174.174 176.094 0.305 0.000 1.072 37 V CA -2.212 60.261 62.300 0.288 0.000 0.937 37 V CB 3.729 35.792 31.823 0.400 0.000 1.013 37 V HN 1.040 9.350 8.190 0.377 0.106 0.430 38 K N 3.267 123.758 120.400 0.151 0.000 2.207 38 K HA 0.761 nan 4.320 nan 0.000 0.255 38 K C -2.606 174.006 176.600 0.021 0.000 0.941 38 K CA -1.820 54.437 56.287 -0.051 0.000 0.825 38 K CB 3.616 36.087 32.500 -0.050 0.000 1.119 38 K HN 0.852 9.072 8.250 0.136 0.112 0.430 39 Q N 5.015 124.776 119.800 -0.064 0.000 2.350 39 Q HA 0.317 nan 4.340 nan 0.000 0.255 39 Q C -1.566 174.427 176.000 -0.012 0.000 0.951 39 Q CA -0.607 55.219 55.803 0.040 0.000 0.751 39 Q CB 3.291 32.130 28.738 0.169 0.000 1.296 39 Q HN 0.588 8.696 8.270 -0.271 0.000 0.453 40 R N 6.585 127.095 120.500 0.017 0.000 2.641 40 R HA 0.274 nan 4.340 nan 0.000 0.269 40 R C -2.226 174.102 176.300 0.046 0.000 1.074 40 R CA -1.773 54.345 56.100 0.029 0.000 1.133 40 R CB -0.345 29.988 30.300 0.055 0.000 1.029 40 R HN 0.470 8.765 8.270 0.041 0.000 0.488 41 P HA -0.157 nan 4.420 nan 0.000 0.258 41 P C -1.107 176.228 177.300 0.059 0.000 1.172 41 P CA 1.289 64.426 63.100 0.062 0.000 0.762 41 P CB -0.174 31.573 31.700 0.078 0.000 0.764 42 K N -3.088 117.344 120.400 0.054 0.000 3.341 42 K HA -0.384 nan 4.320 nan 0.000 0.305 42 K C -0.544 176.081 176.600 0.041 0.000 1.270 42 K CA 1.518 57.833 56.287 0.047 0.000 0.897 42 K CB -1.117 31.413 32.500 0.049 0.000 1.264 42 K HN 0.398 8.681 8.250 0.055 0.000 0.468 43 Q N -1.640 118.186 119.800 0.044 0.000 2.712 43 Q HA 0.314 nan 4.340 nan 0.000 0.267 43 Q C 0.229 176.253 176.000 0.039 0.000 1.062 43 Q CA -1.029 54.800 55.803 0.043 0.000 0.888 43 Q CB 1.856 30.625 28.738 0.052 0.000 1.374 43 Q HN -0.471 7.779 8.270 0.049 0.049 0.498 44 G N -0.639 108.186 108.800 0.041 0.000 2.563 44 G HA2 0.176 nan 3.960 nan 0.000 0.283 44 G HA3 0.176 nan 3.960 nan 0.000 0.283 44 G C -1.812 173.120 174.900 0.052 0.000 1.309 44 G CA -0.730 44.391 45.100 0.035 0.000 1.022 44 G HN 0.001 8.318 8.290 0.045 0.000 0.501 45 L N -1.594 119.655 121.223 0.044 0.000 2.350 45 L HA 0.144 nan 4.340 nan 0.000 0.275 45 L C -0.535 176.415 176.870 0.134 0.000 1.099 45 L CA 0.067 54.952 54.840 0.074 0.000 0.808 45 L CB 0.647 42.723 42.059 0.027 0.000 1.149 45 L HN -0.057 8.186 8.230 0.022 0.000 0.442 46 E N 1.598 121.905 120.200 0.179 0.000 2.224 46 E HA 0.270 nan 4.350 nan 0.000 0.265 46 E C -1.927 174.836 176.600 0.272 0.000 0.878 46 E CA -1.555 54.990 56.400 0.243 0.000 0.759 46 E CB 3.143 33.009 29.700 0.278 0.000 1.164 46 E HN 0.404 8.863 8.360 0.166 0.000 0.414 47 W N 6.054 127.424 121.300 0.116 0.000 2.311 47 W HA 0.051 nan 4.660 nan 0.000 0.310 47 W C -1.114 175.412 176.519 0.012 0.000 1.274 47 W CA 1.029 58.429 57.345 0.091 0.000 1.215 47 W CB 0.592 30.114 29.460 0.104 0.000 1.227 47 W HN 0.531 8.986 8.180 0.459 0.000 0.523 48 I N 4.844 125.091 120.570 -0.538 0.000 2.512 48 I HA 0.036 nan 4.170 nan 0.000 0.247 48 I C -0.854 174.760 176.117 -0.838 0.000 1.094 48 I CA 1.502 62.334 61.300 -0.780 0.000 1.427 48 I CB 1.513 39.088 38.000 -0.708 0.000 1.149 48 I HN 0.339 8.238 8.210 -0.518 0.000 0.438 49 G N -5.337 102.637 108.800 -1.377 0.000 2.342 49 G HA2 0.336 nan 3.960 nan 0.000 0.297 49 G HA3 0.336 nan 3.960 nan 0.000 0.297 49 G C -3.448 170.884 174.900 -0.947 0.000 1.313 49 G CA 0.545 44.737 45.100 -1.514 0.000 0.830 49 G HN -0.762 6.813 8.290 -1.192 0.000 0.506 50 R N -3.182 116.996 120.500 -0.537 0.000 2.739 50 R HA 1.003 nan 4.340 nan 0.000 0.271 50 R C -2.727 173.340 176.300 -0.388 0.000 1.010 50 R CA -1.851 54.058 56.100 -0.318 0.000 0.897 50 R CB 4.187 34.369 30.300 -0.196 0.000 1.236 50 R HN 0.658 8.578 8.270 -0.582 0.000 0.466 51 I N -0.158 120.169 120.570 -0.405 0.000 2.509 51 I HA 0.547 nan 4.170 nan 0.000 0.293 51 I C -2.730 173.071 176.117 -0.527 0.000 1.020 51 I CA -1.863 59.227 61.300 -0.350 0.000 1.088 51 I CB 4.297 42.193 38.000 -0.173 0.000 1.267 51 I HN 0.339 8.293 8.210 -0.426 0.000 0.430 52 D N 8.749 128.912 120.400 -0.394 0.000 2.404 52 D HA 0.564 nan 4.640 nan 0.000 0.267 52 D C -1.216 175.008 176.300 -0.126 0.000 1.194 52 D CA -3.393 50.408 54.000 -0.330 0.000 0.910 52 D CB 0.837 41.491 40.800 -0.244 0.000 1.090 52 D HN 0.567 8.773 8.370 -0.272 0.000 0.511 53 P HA -0.134 nan 4.420 nan 0.000 0.218 53 P C 0.925 178.214 177.300 -0.018 0.000 1.149 53 P CA 1.708 64.786 63.100 -0.038 0.000 0.817 53 P CB 0.181 31.868 31.700 -0.021 0.000 0.785 54 A N -1.122 121.692 122.820 -0.010 0.000 2.019 54 A HA -0.177 nan 4.320 nan 0.000 0.219 54 A C 0.983 178.566 177.584 -0.002 0.000 1.164 54 A CA 2.429 54.463 52.037 -0.005 0.000 0.644 54 A CB -0.513 18.483 19.000 -0.007 0.000 0.805 54 A HN 0.089 8.304 8.150 -0.006 -0.069 0.449 55 N N -4.854 113.845 118.700 -0.002 0.000 2.291 55 N HA 0.167 nan 4.740 nan 0.000 0.244 55 N C -1.026 174.481 175.510 -0.005 0.000 1.216 55 N CA -0.625 52.426 53.050 0.002 0.000 0.879 55 N CB 1.871 40.366 38.487 0.014 0.000 1.167 55 N HN -0.735 7.613 8.380 -0.007 0.027 0.515 56 V N -4.586 115.320 119.914 -0.013 0.000 5.257 56 V HA -0.410 nan 4.120 nan 0.000 0.265 56 V C -0.865 175.217 176.094 -0.019 0.000 0.646 56 V CA 0.631 62.922 62.300 -0.015 0.000 0.650 56 V CB -3.009 28.812 31.823 -0.003 0.000 0.424 56 V HN -0.446 7.536 8.190 -0.013 0.199 0.862 57 D N 2.003 122.379 120.400 -0.041 0.000 2.350 57 D HA 0.321 nan 4.640 nan 0.000 0.245 57 D C -2.328 173.913 176.300 -0.099 0.000 1.036 57 D CA -0.608 53.365 54.000 -0.045 0.000 0.848 57 D CB 4.321 45.103 40.800 -0.029 0.000 1.307 57 D HN -0.141 8.192 8.370 -0.055 0.004 0.469 58 T N 1.674 116.171 114.554 -0.094 0.000 2.971 58 T HA 0.385 nan 4.350 nan 0.000 0.304 58 T C -1.295 173.276 174.700 -0.214 0.000 1.038 58 T CA -1.176 60.795 62.100 -0.215 0.000 1.007 58 T CB 1.170 69.912 68.868 -0.211 0.000 1.055 58 T HN 0.140 8.356 8.240 -0.040 0.000 0.451 59 K N 8.218 128.439 120.400 -0.299 0.000 2.316 59 K HA 0.575 nan 4.320 nan 0.000 0.251 59 K C -1.627 174.802 176.600 -0.286 0.000 0.934 59 K CA -1.853 54.384 56.287 -0.084 0.000 0.802 59 K CB 3.601 36.207 32.500 0.177 0.000 1.171 59 K HN 0.515 8.549 8.250 -0.360 0.000 0.426 60 Y N -1.553 118.836 120.300 0.148 0.000 2.605 60 Y HA 0.403 nan 4.550 nan 0.000 0.343 60 Y C -0.824 175.255 175.900 0.299 0.000 1.036 60 Y CA -1.496 56.654 58.100 0.082 0.000 1.065 60 Y CB 3.198 41.695 38.460 0.062 0.000 1.288 60 Y HN -0.101 8.380 8.280 0.336 0.000 0.481 61 D N 1.185 121.901 120.400 0.527 0.000 2.304 61 D HA 0.373 nan 4.640 nan 0.000 0.250 61 D C -0.726 175.811 176.300 0.395 0.000 1.107 61 D CA -2.549 51.776 54.000 0.541 0.000 0.885 61 D CB 1.706 42.893 40.800 0.645 0.000 1.192 61 D HN 0.139 8.753 8.370 0.408 0.000 0.436 62 P HA -0.279 nan 4.420 nan 0.000 0.217 62 P C 1.255 178.613 177.300 0.096 0.000 1.151 62 P CA 2.367 65.563 63.100 0.160 0.000 0.849 62 P CB 0.271 32.042 31.700 0.120 0.000 0.787 63 K N -2.865 117.583 120.400 0.080 0.000 2.360 63 K HA -0.208 nan 4.320 nan 0.000 0.201 63 K C 1.395 177.793 176.600 -0.337 0.000 1.046 63 K CA 2.396 58.601 56.287 -0.136 0.000 0.945 63 K CB -0.074 32.300 32.500 -0.211 0.000 0.750 63 K HN -0.174 8.444 8.250 0.158 -0.273 0.464 64 F N -4.333 115.655 119.950 0.062 0.000 2.682 64 F HA 0.247 nan 4.527 nan 0.000 0.308 64 F C 0.322 176.058 175.800 -0.106 0.000 1.093 64 F CA -0.326 57.682 58.000 0.013 0.000 1.244 64 F CB 0.637 39.676 39.000 0.066 0.000 1.052 64 F HN -0.037 8.281 8.300 0.306 0.166 0.573 65 Q N 1.230 121.043 119.800 0.021 0.000 2.152 65 Q HA -0.350 nan 4.340 nan 0.000 0.206 65 Q C 1.063 176.948 176.000 -0.191 0.000 0.985 65 Q CA 3.392 59.114 55.803 -0.136 0.000 0.863 65 Q CB -0.532 28.183 28.738 -0.039 0.000 0.904 65 Q HN -0.605 7.533 8.270 0.064 0.170 0.422 66 D N -3.719 116.615 120.400 -0.110 0.000 2.301 66 D HA 0.033 nan 4.640 nan 0.000 0.206 66 D C 0.067 176.313 176.300 -0.089 0.000 0.979 66 D CA 1.542 55.482 54.000 -0.101 0.000 0.874 66 D CB -0.436 40.322 40.800 -0.069 0.000 0.968 66 D HN 0.151 8.459 8.370 -0.080 0.014 0.510 67 K N -0.837 119.530 120.400 -0.054 0.000 2.076 67 K HA -0.077 nan 4.320 nan 0.000 0.204 67 K C -1.021 175.570 176.600 -0.014 0.000 1.051 67 K CA 0.784 57.070 56.287 -0.002 0.000 0.949 67 K CB 0.665 33.212 32.500 0.077 0.000 0.726 67 K HN -0.246 7.975 8.250 -0.049 0.000 0.443 68 A N -3.973 118.826 122.820 -0.035 0.000 2.337 68 A HA 0.668 nan 4.320 nan 0.000 0.331 68 A C -1.084 176.375 177.584 -0.207 0.000 1.137 68 A CA -1.159 50.825 52.037 -0.087 0.000 0.807 68 A CB 1.993 20.996 19.000 0.006 0.000 1.250 68 A HN -0.382 7.745 8.150 -0.038 0.000 0.468 69 T N 2.425 116.924 114.554 -0.091 0.000 3.031 69 T HA 0.318 nan 4.350 nan 0.000 0.305 69 T C -1.666 173.051 174.700 0.028 0.000 0.985 69 T CA 0.251 62.347 62.100 -0.006 0.000 1.008 69 T CB 1.124 69.956 68.868 -0.060 0.000 1.005 69 T HN 0.283 8.457 8.240 -0.109 0.000 0.444 70 I N 8.507 129.164 120.570 0.145 0.000 2.354 70 I HA 0.665 nan 4.170 nan 0.000 0.292 70 I C -1.039 175.092 176.117 0.023 0.000 0.989 70 I CA -0.998 60.288 61.300 -0.023 0.000 1.188 70 I CB 1.136 39.073 38.000 -0.104 0.000 1.342 70 I HN 0.610 9.067 8.210 0.411 0.000 0.457 71 T N 3.171 117.757 114.554 0.052 0.000 2.907 71 T HA 0.449 nan 4.350 nan 0.000 0.290 71 T C -2.142 172.659 174.700 0.169 0.000 1.066 71 T CA -2.603 59.551 62.100 0.090 0.000 1.012 71 T CB 3.292 72.201 68.868 0.067 0.000 1.184 71 T HN 0.320 8.596 8.240 0.059 0.000 0.522 72 A N -1.262 121.647 122.820 0.148 0.000 2.455 72 A HA 0.614 nan 4.320 nan 0.000 0.300 72 A C -1.797 175.880 177.584 0.156 0.000 1.040 72 A CA -0.427 51.701 52.037 0.151 0.000 0.697 72 A CB 2.882 21.919 19.000 0.062 0.000 1.265 72 A HN 0.228 8.439 8.150 0.101 0.000 0.407 73 D N 4.042 124.555 120.400 0.189 0.000 2.472 73 D HA 0.273 nan 4.640 nan 0.000 0.234 73 D C 0.911 177.265 176.300 0.090 0.000 1.088 73 D CA -0.931 53.164 54.000 0.160 0.000 0.882 73 D CB 1.765 42.719 40.800 0.258 0.000 1.037 73 D HN 0.448 8.926 8.370 0.180 0.000 0.520 74 T N 1.152 115.742 114.554 0.060 0.000 2.881 74 T HA -0.240 nan 4.350 nan 0.000 0.270 74 T C 1.888 176.612 174.700 0.040 0.000 1.068 74 T CA 2.707 64.831 62.100 0.040 0.000 1.131 74 T CB -0.324 68.560 68.868 0.027 0.000 0.871 74 T HN 0.484 8.759 8.240 0.058 0.000 0.479 75 S N 2.973 118.700 115.700 0.044 0.000 2.383 75 S HA -0.161 nan 4.470 nan 0.000 0.227 75 S C 1.339 175.964 174.600 0.042 0.000 1.026 75 S CA 3.185 61.408 58.200 0.039 0.000 0.981 75 S CB -0.212 63.011 63.200 0.038 0.000 0.818 75 S HN -0.194 8.209 8.310 0.050 -0.062 0.472 76 S N -0.827 114.905 115.700 0.053 0.000 2.540 76 S HA 0.175 nan 4.470 nan 0.000 0.218 76 S C -0.242 174.380 174.600 0.036 0.000 0.977 76 S CA 0.229 58.458 58.200 0.048 0.000 0.918 76 S CB 0.850 64.090 63.200 0.067 0.000 0.806 76 S HN -0.564 7.996 8.310 0.066 -0.210 0.496 77 K N -0.508 119.915 120.400 0.039 0.000 3.077 77 K HA -0.460 nan 4.320 nan 0.000 0.264 77 K C -1.846 174.757 176.600 0.006 0.000 1.008 77 K CA 1.070 57.379 56.287 0.037 0.000 0.740 77 K CB -2.885 29.655 32.500 0.066 0.000 1.273 77 K HN -0.256 7.838 8.250 0.044 0.183 0.477 78 T N -0.503 114.036 114.554 -0.026 0.000 2.861 78 T HA 0.769 nan 4.350 nan 0.000 0.287 78 T C -1.402 173.178 174.700 -0.201 0.000 1.003 78 T CA -0.584 61.428 62.100 -0.147 0.000 0.977 78 T CB 3.538 72.258 68.868 -0.247 0.000 0.996 78 T HN -0.540 7.701 8.240 0.010 0.005 0.448 79 T N 2.091 116.535 114.554 -0.183 0.000 2.918 79 T HA 0.931 nan 4.350 nan 0.000 0.286 79 T C -1.553 173.063 174.700 -0.140 0.000 1.026 79 T CA -2.803 59.287 62.100 -0.017 0.000 1.031 79 T CB 2.143 71.147 68.868 0.225 0.000 1.046 79 T HN 0.384 8.546 8.240 -0.130 0.000 0.479 80 Y N -0.520 119.832 120.300 0.087 0.000 2.446 80 Y HA 0.687 nan 4.550 nan 0.000 0.345 80 Y C -1.567 174.092 175.900 -0.403 0.000 0.984 80 Y CA -1.839 56.206 58.100 -0.091 0.000 1.058 80 Y CB 3.776 42.188 38.460 -0.079 0.000 1.220 80 Y HN 0.791 9.111 8.280 0.246 0.108 0.455 81 L N 2.509 123.365 121.223 -0.613 0.000 2.294 81 L HA 0.471 nan 4.340 nan 0.000 0.283 81 L C -2.013 174.580 176.870 -0.463 0.000 1.015 81 L CA -1.237 53.084 54.840 -0.865 0.000 0.831 81 L CB 2.185 43.244 42.059 -1.668 0.000 1.217 81 L HN 0.582 8.495 8.230 -0.527 0.000 0.420 82 Q N 6.748 126.373 119.800 -0.292 0.000 2.303 82 Q HA 0.618 nan 4.340 nan 0.000 0.257 82 Q C -1.711 174.175 176.000 -0.190 0.000 0.941 82 Q CA -1.258 54.425 55.803 -0.199 0.000 0.931 82 Q CB 1.920 30.578 28.738 -0.134 0.000 1.215 82 Q HN 0.685 8.798 8.270 -0.262 0.000 0.437 83 L N 6.012 127.128 121.223 -0.179 0.000 2.356 83 L HA 0.608 nan 4.340 nan 0.000 0.277 83 L C -1.532 175.288 176.870 -0.084 0.000 0.996 83 L CA -1.028 53.732 54.840 -0.133 0.000 0.822 83 L CB 2.205 44.158 42.059 -0.177 0.000 1.256 83 L HN 0.729 8.850 8.230 -0.181 0.000 0.413 84 S N 2.524 118.190 115.700 -0.057 0.000 2.704 84 S HA 0.610 nan 4.470 nan 0.000 0.305 84 S C 0.111 174.697 174.600 -0.024 0.000 1.107 84 S CA -1.584 56.590 58.200 -0.043 0.000 0.993 84 S CB 2.595 65.765 63.200 -0.049 0.000 1.110 84 S HN 0.364 8.642 8.310 -0.052 0.000 0.534 85 S N -2.813 112.874 115.700 -0.021 0.000 3.378 85 S HA -0.511 nan 4.470 nan 0.000 0.365 85 S C -0.178 174.423 174.600 0.000 0.000 0.951 85 S CA 1.142 59.335 58.200 -0.012 0.000 1.274 85 S CB -2.155 61.035 63.200 -0.016 0.000 0.915 85 S HN 0.452 8.747 8.310 -0.025 0.000 0.513 86 L N -0.028 121.200 121.223 0.007 0.000 2.485 86 L HA -0.039 nan 4.340 nan 0.000 0.275 86 L C 0.243 177.131 176.870 0.031 0.000 1.207 86 L CA 0.778 55.634 54.840 0.026 0.000 0.855 86 L CB -0.052 42.026 42.059 0.031 0.000 1.114 86 L HN -0.565 7.665 8.230 0.000 0.000 0.485 87 T N -1.549 113.032 114.554 0.045 0.000 2.831 87 T HA 0.433 nan 4.350 nan 0.000 0.287 87 T C 0.762 175.499 174.700 0.061 0.000 1.070 87 T CA -1.358 60.766 62.100 0.040 0.000 1.010 87 T CB 2.538 71.423 68.868 0.028 0.000 1.264 87 T HN 0.386 8.986 8.240 0.058 -0.324 0.532 88 S N -0.999 114.732 115.700 0.052 0.000 2.442 88 S HA -0.310 nan 4.470 nan 0.000 0.236 88 S C 2.132 176.780 174.600 0.081 0.000 1.007 88 S CA 2.960 61.200 58.200 0.066 0.000 0.965 88 S CB -0.353 62.873 63.200 0.043 0.000 0.773 88 S HN 0.439 8.771 8.310 0.036 0.000 0.504 89 E N 1.445 121.688 120.200 0.072 0.000 2.409 89 E HA -0.154 nan 4.350 nan 0.000 0.198 89 E C 1.032 177.708 176.600 0.127 0.000 1.024 89 E CA 2.237 58.686 56.400 0.081 0.000 0.861 89 E CB -0.370 29.363 29.700 0.055 0.000 0.788 89 E HN -0.585 7.769 8.360 0.057 0.041 0.521 90 D N -2.106 118.384 120.400 0.150 0.000 2.339 90 D HA 0.135 nan 4.640 nan 0.000 0.217 90 D C -0.265 176.197 176.300 0.269 0.000 1.050 90 D CA 0.609 54.751 54.000 0.237 0.000 0.856 90 D CB 0.461 41.384 40.800 0.205 0.000 0.922 90 D HN -0.223 8.046 8.370 0.123 0.175 0.518 91 T N 3.646 118.313 114.554 0.189 0.000 2.769 91 T HA -0.112 nan 4.350 nan 0.000 0.293 91 T C -1.416 173.364 174.700 0.134 0.000 0.931 91 T CA 2.241 64.449 62.100 0.180 0.000 1.139 91 T CB -0.486 68.477 68.868 0.158 0.000 0.881 91 T HN -0.591 7.578 8.240 0.154 0.163 0.532 92 A N 6.024 128.912 122.820 0.113 0.000 2.438 92 A HA 0.424 nan 4.320 nan 0.000 0.301 92 A C -2.732 174.781 177.584 -0.119 0.000 1.101 92 A CA -0.135 51.864 52.037 -0.063 0.000 0.621 92 A CB 2.228 21.078 19.000 -0.249 0.000 1.350 92 A HN -0.081 8.195 8.150 0.211 0.000 0.496 93 V N -1.494 118.284 119.914 -0.227 0.000 2.435 93 V HA 0.678 nan 4.120 nan 0.000 0.290 93 V C -1.325 174.544 176.094 -0.375 0.000 1.030 93 V CA -1.121 61.057 62.300 -0.203 0.000 0.881 93 V CB 1.217 32.933 31.823 -0.178 0.000 0.983 93 V HN 0.130 8.090 8.190 -0.207 0.106 0.445 94 Y N 4.674 124.931 120.300 -0.072 0.000 2.335 94 Y HA 0.503 nan 4.550 nan 0.000 0.338 94 Y C -0.867 175.033 175.900 0.000 0.000 0.977 94 Y CA -2.070 56.084 58.100 0.090 0.000 1.114 94 Y CB 2.076 40.661 38.460 0.209 0.000 1.182 94 Y HN 0.772 9.013 8.280 0.117 0.109 0.463 95 Y N 1.629 122.116 120.300 0.310 0.000 2.528 95 Y HA 0.500 nan 4.550 nan 0.000 0.335 95 Y C -1.063 174.792 175.900 -0.075 0.000 1.093 95 Y CA -1.358 56.850 58.100 0.179 0.000 1.134 95 Y CB 3.638 42.269 38.460 0.285 0.000 1.253 95 Y HN 0.864 9.351 8.280 0.529 0.110 0.478 96 c N -3.098 115.407 118.600 -0.159 0.000 2.561 96 c HA 0.986 nan 4.570 nan 0.000 0.319 96 c C -1.995 171.843 174.090 -0.420 0.000 1.198 96 c CA -4.056 51.871 56.329 -0.670 0.000 1.665 96 c CB 3.271 45.083 42.510 -1.162 0.000 2.258 96 c HN 0.254 8.661 8.230 0.038 -0.154 0.493 97 A N 0.408 122.892 122.820 -0.561 0.000 2.475 97 A HA 0.879 nan 4.320 nan 0.000 0.301 97 A C -2.158 175.238 177.584 -0.313 0.000 1.059 97 A CA -1.374 50.205 52.037 -0.763 0.000 0.710 97 A CB 2.765 20.762 19.000 -1.671 0.000 1.288 97 A HN 0.586 8.424 8.150 -0.519 0.000 0.408 98 S N 1.835 117.415 115.700 -0.199 0.000 2.646 98 S HA 0.475 nan 4.470 nan 0.000 0.273 98 S C -0.362 174.329 174.600 0.151 0.000 1.168 98 S CA -1.054 57.164 58.200 0.031 0.000 1.013 98 S CB 1.460 64.734 63.200 0.125 0.000 1.098 98 S HN 0.464 8.593 8.310 -0.302 0.000 0.544 99 Y N 1.481 121.785 120.300 0.007 0.000 2.717 99 Y HA -0.268 nan 4.550 nan 0.000 0.330 99 Y C 0.537 176.459 175.900 0.038 0.000 1.217 99 Y CA 1.623 59.645 58.100 -0.131 0.000 1.506 99 Y CB 0.126 38.386 38.460 -0.333 0.000 1.268 99 Y HN 0.039 8.433 8.280 0.191 0.000 0.561 100 Y N 4.939 124.877 120.300 -0.605 0.000 4.753 100 Y HA -0.436 nan 4.550 nan 0.000 0.232 100 Y C -0.042 175.721 175.900 -0.229 0.000 1.029 100 Y CA 1.027 58.831 58.100 -0.494 0.000 1.996 100 Y CB -1.261 36.830 38.460 -0.616 0.000 1.602 100 Y HN 0.942 8.894 8.280 -0.547 0.000 0.621 101 G N -3.065 105.673 108.800 -0.103 0.000 2.203 101 G HA2 -0.416 nan 3.960 nan 0.000 0.263 101 G HA3 -0.416 nan 3.960 nan 0.000 0.263 101 G C 0.459 175.373 174.900 0.024 0.000 1.012 101 G CA 0.655 45.690 45.100 -0.109 0.000 0.749 101 G HN -0.053 8.117 8.290 -0.088 0.066 0.512 102 I N -0.304 120.235 120.570 -0.051 0.000 2.179 102 I HA -0.401 nan 4.170 nan 0.000 0.242 102 I C 0.322 176.249 176.117 -0.317 0.000 1.088 102 I CA 3.165 64.347 61.300 -0.197 0.000 1.357 102 I CB 0.264 38.087 38.000 -0.294 0.000 1.051 102 I HN -0.926 7.227 8.210 -0.036 0.035 0.409 103 Y N -3.498 116.844 120.300 0.069 0.000 2.446 103 Y HA 0.192 nan 4.550 nan 0.000 0.345 103 Y C -2.047 173.821 175.900 -0.053 0.000 0.984 103 Y CA -1.490 56.680 58.100 0.116 0.000 1.058 103 Y CB 2.415 40.969 38.460 0.157 0.000 1.220 103 Y HN -0.506 7.810 8.280 0.060 0.000 0.455 104 W N 0.168 121.579 121.300 0.186 0.000 2.819 104 W HA 0.362 nan 4.660 nan 0.000 0.337 104 W C -0.278 176.312 176.519 0.118 0.000 1.077 104 W CA -1.042 56.367 57.345 0.107 0.000 1.226 104 W CB 3.305 32.786 29.460 0.036 0.000 1.419 104 W HN 0.190 8.684 8.180 0.523 0.000 0.502 105 G N 0.912 109.894 108.800 0.303 0.000 2.616 105 G HA2 0.121 nan 3.960 nan 0.000 0.268 105 G HA3 0.121 nan 3.960 nan 0.000 0.268 105 G C -0.764 174.323 174.900 0.312 0.000 1.213 105 G CA -0.616 44.613 45.100 0.215 0.000 0.926 105 G HN 0.439 8.891 8.290 0.269 0.000 0.523 106 Q N -0.197 119.721 119.800 0.198 0.000 2.432 106 Q HA -0.114 nan 4.340 nan 0.000 0.205 106 Q C 0.512 176.585 176.000 0.121 0.000 0.945 106 Q CA 0.056 55.972 55.803 0.189 0.000 0.924 106 Q CB 0.649 29.451 28.738 0.106 0.000 1.016 106 Q HN 0.332 8.681 8.270 0.131 0.000 0.503 107 G N -0.035 108.755 108.800 -0.017 0.000 2.712 107 G HA2 -0.313 nan 3.960 nan 0.000 0.686 107 G HA3 -0.313 nan 3.960 nan 0.000 0.686 107 G C -1.698 173.108 174.900 -0.157 0.000 1.181 107 G CA -0.600 44.258 45.100 -0.403 0.000 0.762 107 G HN -0.566 7.978 8.290 0.065 -0.214 0.641 108 T N 2.659 117.154 114.554 -0.098 0.000 2.841 108 T HA 0.341 nan 4.350 nan 0.000 0.285 108 T C -0.592 174.150 174.700 0.069 0.000 0.991 108 T CA -0.475 61.647 62.100 0.036 0.000 0.966 108 T CB 2.796 71.744 68.868 0.133 0.000 0.962 108 T HN -0.033 8.119 8.240 -0.147 0.000 0.438 109 T N 4.235 118.818 114.554 0.049 0.000 2.806 109 T HA 0.650 nan 4.350 nan 0.000 0.290 109 T C -1.613 173.159 174.700 0.120 0.000 0.966 109 T CA -1.434 60.709 62.100 0.072 0.000 1.060 109 T CB 0.512 69.396 68.868 0.026 0.000 0.927 109 T HN 0.493 8.750 8.240 0.028 0.000 0.485 110 L N 4.739 126.074 121.223 0.188 0.000 2.356 110 L HA 0.734 nan 4.340 nan 0.000 0.277 110 L C -2.009 174.963 176.870 0.171 0.000 0.996 110 L CA -1.156 53.795 54.840 0.185 0.000 0.822 110 L CB 2.980 45.204 42.059 0.274 0.000 1.256 110 L HN 0.621 8.977 8.230 0.210 0.000 0.413 111 T N 7.942 122.581 114.554 0.140 0.000 2.809 111 T HA 0.412 nan 4.350 nan 0.000 0.284 111 T C -1.837 172.974 174.700 0.184 0.000 0.992 111 T CA -0.425 61.776 62.100 0.169 0.000 0.957 111 T CB 1.626 70.584 68.868 0.150 0.000 0.942 111 T HN 0.429 8.739 8.240 0.116 0.000 0.439 112 V N 7.661 127.685 119.914 0.184 0.000 2.357 112 V HA 0.788 nan 4.120 nan 0.000 0.284 112 V C -1.796 174.391 176.094 0.155 0.000 1.018 112 V CA -1.278 61.112 62.300 0.151 0.000 0.841 112 V CB 0.308 32.200 31.823 0.114 0.000 0.991 112 V HN 0.430 8.730 8.190 0.184 0.000 0.437 113 S N 5.211 121.002 115.700 0.152 0.000 2.552 113 S HA 0.332 nan 4.470 nan 0.000 0.272 113 S C -1.144 173.450 174.600 -0.010 0.000 1.150 113 S CA -1.227 57.011 58.200 0.063 0.000 0.849 113 S CB 1.707 64.959 63.200 0.085 0.000 1.113 113 S HN 0.341 8.748 8.310 0.161 0.000 0.458 114 S N 1.402 117.047 115.700 -0.093 0.000 2.593 114 S HA 0.061 nan 4.470 nan 0.000 0.217 114 S C 0.119 174.618 174.600 -0.169 0.000 0.966 114 S CA -0.011 58.134 58.200 -0.092 0.000 0.914 114 S CB 0.107 63.262 63.200 -0.074 0.000 0.776 114 S HN 0.258 8.503 8.310 -0.109 0.000 0.523 115 A N 2.152 124.750 122.820 -0.369 0.000 2.386 115 A HA 0.040 nan 4.320 nan 0.000 0.248 115 A C -0.630 176.747 177.584 -0.344 0.000 1.082 115 A CA -0.024 51.693 52.037 -0.535 0.000 0.789 115 A CB 0.370 18.705 19.000 -1.107 0.000 1.025 115 A HN -0.441 7.382 8.150 -0.432 0.067 0.490 116 S N -0.309 115.308 115.700 -0.138 0.000 2.690 116 S HA 0.196 nan 4.470 nan 0.000 0.291 116 S C -0.755 174.013 174.600 0.281 0.000 1.138 116 S CA -0.674 57.579 58.200 0.088 0.000 1.013 116 S CB 1.485 64.719 63.200 0.057 0.000 1.053 116 S HN -0.113 8.102 8.310 -0.158 0.000 0.539 117 T N 2.890 117.641 114.554 0.328 0.000 2.829 117 T HA -0.114 nan 4.350 nan 0.000 0.293 117 T C -1.099 173.767 174.700 0.276 0.000 0.970 117 T CA 0.893 63.206 62.100 0.356 0.000 1.168 117 T CB -0.040 68.960 68.868 0.220 0.000 0.911 117 T HN -0.035 8.352 8.240 0.245 0.000 0.535 118 K N 7.889 128.486 120.400 0.330 0.000 2.501 118 K HA 0.334 nan 4.320 nan 0.000 0.252 118 K C -1.019 175.717 176.600 0.228 0.000 0.934 118 K CA -0.921 55.503 56.287 0.228 0.000 0.797 118 K CB 4.090 36.694 32.500 0.173 0.000 1.270 118 K HN 0.473 8.884 8.250 0.444 0.105 0.431 119 G N 2.397 111.296 108.800 0.166 0.000 2.572 119 G HA2 0.290 nan 3.960 nan 0.000 0.261 119 G HA3 0.290 nan 3.960 nan 0.000 0.261 119 G C -1.682 173.229 174.900 0.018 0.000 1.197 119 G CA -2.370 42.795 45.100 0.107 0.000 0.870 119 G HN 0.323 8.698 8.290 0.141 0.000 0.548 120 P HA 0.198 nan 4.420 nan 0.000 0.280 120 P C -1.759 175.476 177.300 -0.107 0.000 1.272 120 P CA -1.247 61.825 63.100 -0.047 0.000 0.819 120 P CB 1.653 33.271 31.700 -0.137 0.000 1.122 121 S N 0.436 116.036 115.700 -0.167 0.000 2.451 121 S HA 0.256 nan 4.470 nan 0.000 0.301 121 S C -1.432 172.798 174.600 -0.616 0.000 1.116 121 S CA -0.473 57.486 58.200 -0.401 0.000 1.093 121 S CB 1.922 64.867 63.200 -0.425 0.000 1.017 121 S HN 0.363 8.616 8.310 -0.096 0.000 0.482 122 V N 5.205 124.738 119.914 -0.635 0.000 2.357 122 V HA 0.570 nan 4.120 nan 0.000 0.284 122 V C -1.133 174.651 176.094 -0.518 0.000 1.018 122 V CA -0.855 61.164 62.300 -0.469 0.000 0.841 122 V CB 0.617 32.294 31.823 -0.242 0.000 0.991 122 V HN 0.377 8.253 8.190 -0.524 0.000 0.437 123 F N 5.566 125.535 119.950 0.032 0.000 2.508 123 F HA 0.588 nan 4.527 nan 0.000 0.325 123 F C -2.214 173.620 175.800 0.055 0.000 1.090 123 F CA -3.760 54.264 58.000 0.040 0.000 0.945 123 F CB 2.070 41.095 39.000 0.041 0.000 1.156 123 F HN 0.765 8.986 8.300 -0.132 0.000 0.463 124 P HA 0.393 nan 4.420 nan 0.000 0.282 124 P C -1.547 175.859 177.300 0.175 0.000 1.249 124 P CA -0.692 62.523 63.100 0.191 0.000 0.806 124 P CB 0.678 32.474 31.700 0.160 0.000 0.984 125 L N 3.449 124.774 121.223 0.170 0.000 2.426 125 L HA 0.236 nan 4.340 nan 0.000 0.255 125 L C -0.865 176.069 176.870 0.107 0.000 1.080 125 L CA -1.461 53.457 54.840 0.130 0.000 0.960 125 L CB -0.603 41.539 42.059 0.138 0.000 1.326 125 L HN 0.349 8.612 8.230 0.200 0.088 0.441 126 A N 3.768 126.642 122.820 0.090 0.000 2.498 126 A HA 0.018 nan 4.320 nan 0.000 0.239 126 A C -1.995 175.617 177.584 0.046 0.000 1.068 126 A CA -1.781 50.301 52.037 0.074 0.000 0.766 126 A CB -0.699 18.341 19.000 0.068 0.000 1.003 126 A HN 0.006 8.209 8.150 0.088 0.000 0.497 127 P HA 0.030 nan 4.420 nan 0.000 0.280 127 P C -1.116 176.194 177.300 0.018 0.000 1.244 127 P CA 0.036 63.143 63.100 0.011 0.000 0.784 127 P CB 0.791 32.486 31.700 -0.007 0.000 0.913 128 S N 1.573 117.280 115.700 0.011 0.000 3.282 128 S HA -0.262 nan 4.470 nan 0.000 0.856 128 S C 0.017 174.626 174.600 0.015 0.000 1.110 128 S CA 0.110 58.317 58.200 0.012 0.000 1.106 128 S CB 0.453 63.661 63.200 0.013 0.000 0.770 128 S HN 0.370 8.683 8.310 0.006 0.000 0.262 129 S N 3.881 119.588 115.700 0.012 0.000 2.511 129 S HA 0.075 nan 4.470 nan 0.000 0.214 129 S C 0.028 174.635 174.600 0.010 0.000 0.997 129 S CA 1.315 59.521 58.200 0.011 0.000 0.908 129 S CB 0.822 64.026 63.200 0.007 0.000 0.803 129 S HN 0.649 8.965 8.310 0.009 0.000 0.504 130 K N -0.941 119.466 120.400 0.011 0.000 1.424 130 K HA -0.032 nan 4.320 nan 0.000 0.093 130 K C -1.570 175.036 176.600 0.010 0.000 2.275 130 K CA 1.741 58.034 56.287 0.010 0.000 1.003 130 K CB -0.061 32.443 32.500 0.008 0.000 2.490 130 K HN -0.245 7.966 8.250 0.011 0.045 0.346 131 S N 2.751 118.457 115.700 0.009 0.000 2.515 131 S HA -0.070 nan 4.470 nan 0.000 0.285 131 S C -0.244 174.362 174.600 0.010 0.000 1.265 131 S CA 0.758 58.963 58.200 0.008 0.000 1.079 131 S CB 0.262 63.465 63.200 0.006 0.000 0.877 131 S HN -0.306 8.009 8.310 0.008 0.000 0.493 132 T N 7.498 122.058 114.554 0.010 0.000 2.738 132 T HA 0.106 nan 4.350 nan 0.000 0.294 132 T C -0.467 174.239 174.700 0.010 0.000 0.914 132 T CA 0.168 62.275 62.100 0.012 0.000 1.052 132 T CB -0.312 68.563 68.868 0.011 0.000 0.897 132 T HN 0.316 8.561 8.240 0.009 0.000 0.522 133 S N 4.665 120.372 115.700 0.011 0.000 3.460 133 S HA -0.270 nan 4.470 nan 0.000 0.637 133 S C 0.056 174.658 174.600 0.005 0.000 2.505 133 S CA 0.450 58.655 58.200 0.009 0.000 2.686 133 S CB -0.001 63.206 63.200 0.011 0.000 0.330 133 S HN 0.361 8.679 8.310 0.013 0.000 1.795 134 G N -2.378 106.424 108.800 0.003 0.000 4.386 134 G HA2 -0.061 nan 3.960 nan 0.000 0.219 134 G HA3 -0.061 nan 3.960 nan 0.000 0.219 134 G C -0.926 173.973 174.900 -0.001 0.000 0.758 134 G CA -0.037 45.063 45.100 0.001 0.000 0.861 134 G HN 0.130 8.422 8.290 0.004 0.000 0.642 135 G N 0.784 109.583 108.800 -0.002 0.000 2.083 135 G HA2 -0.161 nan 3.960 nan 0.000 0.199 135 G HA3 -0.161 nan 3.960 nan 0.000 0.199 135 G C -2.128 172.767 174.900 -0.008 0.000 2.367 135 G CA 0.233 45.331 45.100 -0.003 0.000 1.555 135 G HN -0.317 7.973 8.290 -0.001 0.000 0.490 136 T N 4.839 119.385 114.554 -0.013 0.000 2.792 136 T HA 0.626 nan 4.350 nan 0.000 0.280 136 T C -1.076 173.606 174.700 -0.030 0.000 0.990 136 T CA -0.505 61.581 62.100 -0.024 0.000 0.960 136 T CB 1.410 70.265 68.868 -0.023 0.000 0.939 136 T HN -0.188 8.046 8.240 -0.010 0.000 0.439 137 A N 5.437 128.228 122.820 -0.048 0.000 2.299 137 A HA 0.502 nan 4.320 nan 0.000 0.332 137 A C -2.264 175.265 177.584 -0.092 0.000 1.131 137 A CA -2.069 49.934 52.037 -0.057 0.000 0.844 137 A CB 2.225 21.192 19.000 -0.054 0.000 1.251 137 A HN 0.942 9.059 8.150 -0.056 0.000 0.486 138 A N -1.032 121.739 122.820 -0.081 0.000 2.414 138 A HA 1.114 nan 4.320 nan 0.000 0.306 138 A C -1.975 175.550 177.584 -0.099 0.000 1.054 138 A CA -0.745 51.233 52.037 -0.098 0.000 0.724 138 A CB 1.875 20.852 19.000 -0.037 0.000 1.267 138 A HN 0.129 8.245 8.150 -0.056 0.000 0.418 139 L N -3.998 117.135 121.223 -0.150 0.000 2.600 139 L HA 0.883 nan 4.340 nan 0.000 0.257 139 L C -1.810 175.027 176.870 -0.055 0.000 1.048 139 L CA -0.922 53.863 54.840 -0.093 0.000 0.869 139 L CB 2.831 44.805 42.059 -0.142 0.000 1.482 139 L HN 0.306 8.405 8.230 -0.218 0.000 0.408 140 G N -3.456 105.435 108.800 0.151 0.000 2.428 140 G HA2 0.462 nan 3.960 nan 0.000 0.305 140 G HA3 0.462 nan 3.960 nan 0.000 0.305 140 G C -2.597 172.572 174.900 0.449 0.000 1.260 140 G CA 0.600 45.937 45.100 0.395 0.000 0.853 140 G HN -0.196 8.192 8.290 0.164 0.000 0.480 141 c N -0.328 118.506 118.600 0.390 0.000 2.535 141 c HA 0.792 nan 4.570 nan 0.000 0.319 141 c C -1.320 172.876 174.090 0.178 0.000 1.171 141 c CA -0.061 56.392 56.329 0.208 0.000 1.394 141 c CB 3.226 45.758 42.510 0.036 0.000 1.990 141 c HN 0.464 8.961 8.230 0.445 0.000 0.466 142 L N 4.973 126.297 121.223 0.169 0.000 2.257 142 L HA 0.667 nan 4.340 nan 0.000 0.290 142 L C -1.788 175.148 176.870 0.109 0.000 1.044 142 L CA -0.660 54.288 54.840 0.180 0.000 0.810 142 L CB 1.878 44.093 42.059 0.261 0.000 1.193 142 L HN 0.939 9.170 8.230 0.183 0.109 0.425 143 V N 7.901 127.877 119.914 0.103 0.000 2.288 143 V HA 0.321 nan 4.120 nan 0.000 0.266 143 V C -1.660 174.544 176.094 0.183 0.000 1.048 143 V CA -0.994 61.336 62.300 0.050 0.000 0.842 143 V CB -1.049 30.771 31.823 -0.003 0.000 1.064 143 V HN 1.075 9.350 8.190 0.142 0.000 0.472 144 K N 6.551 127.027 120.400 0.126 0.000 2.203 144 K HA 0.547 nan 4.320 nan 0.000 0.251 144 K C -1.140 175.561 176.600 0.168 0.000 0.944 144 K CA -1.465 54.934 56.287 0.186 0.000 0.829 144 K CB 3.334 35.978 32.500 0.241 0.000 1.125 144 K HN 0.739 8.978 8.250 -0.019 0.000 0.430 145 D N 2.063 122.537 120.400 0.123 0.000 2.828 145 D HA -0.437 nan 4.640 nan 0.000 0.241 145 D C -1.446 174.916 176.300 0.104 0.000 1.142 145 D CA 1.530 55.569 54.000 0.065 0.000 0.755 145 D CB -2.366 38.479 40.800 0.074 0.000 1.014 145 D HN 0.128 8.556 8.370 0.098 0.000 0.420 146 Y N -6.073 114.260 120.300 0.055 0.000 2.598 146 Y HA 1.053 nan 4.550 nan 0.000 0.340 146 Y C -2.790 173.260 175.900 0.251 0.000 1.038 146 Y CA -3.003 55.092 58.100 -0.008 0.000 1.100 146 Y CB 3.084 41.345 38.460 -0.332 0.000 1.281 146 Y HN -0.531 7.602 8.280 -0.245 0.000 0.488 147 F N -0.463 119.626 119.950 0.231 0.000 2.654 147 F HA 0.558 nan 4.527 nan 0.000 0.314 147 F C -3.075 172.971 175.800 0.411 0.000 1.116 147 F CA -2.309 55.882 58.000 0.318 0.000 1.017 147 F CB 3.861 42.957 39.000 0.160 0.000 1.285 147 F HN 0.394 8.936 8.300 0.404 0.000 0.448 148 P HA 0.281 nan 4.420 nan 0.000 0.301 148 P C -1.870 175.417 177.300 -0.022 0.000 1.309 148 P CA -1.299 61.362 63.100 -0.732 0.000 0.782 148 P CB 1.830 33.012 31.700 -0.864 0.000 1.282 149 E N -2.739 117.312 120.200 -0.249 0.000 2.312 149 E HA 0.496 nan 4.350 nan 0.000 0.259 149 E C -1.362 175.188 176.600 -0.082 0.000 1.122 149 E CA -2.326 54.024 56.400 -0.084 0.000 0.922 149 E CB -0.597 28.869 29.700 -0.390 0.000 1.109 149 E HN 0.315 8.396 8.360 -0.464 0.000 0.442 150 P HA 0.157 nan 4.420 nan 0.000 0.284 150 P C -2.046 175.263 177.300 0.015 0.000 1.292 150 P CA -0.566 62.528 63.100 -0.009 0.000 0.800 150 P CB 1.287 32.965 31.700 -0.036 0.000 1.188 151 V N -3.040 116.831 119.914 -0.072 0.000 2.841 151 V HA 0.308 nan 4.120 nan 0.000 0.310 151 V C -0.849 175.178 176.094 -0.112 0.000 1.090 151 V CA -2.120 60.089 62.300 -0.150 0.000 0.930 151 V CB 3.301 34.809 31.823 -0.524 0.000 1.014 151 V HN 0.035 8.189 8.190 -0.061 0.000 0.425 152 T N 6.199 120.694 114.554 -0.098 0.000 2.823 152 T HA 0.497 nan 4.350 nan 0.000 0.279 152 T C -1.520 173.121 174.700 -0.099 0.000 0.998 152 T CA -1.782 60.272 62.100 -0.077 0.000 0.994 152 T CB 1.253 70.084 68.868 -0.061 0.000 0.960 152 T HN 0.414 8.596 8.240 -0.096 0.000 0.448 153 V N 3.095 122.959 119.914 -0.083 0.000 2.531 153 V HA 0.684 nan 4.120 nan 0.000 0.301 153 V C -0.818 175.211 176.094 -0.108 0.000 1.034 153 V CA -1.460 60.761 62.300 -0.132 0.000 0.865 153 V CB 1.179 32.935 31.823 -0.113 0.000 0.995 153 V HN 0.433 8.594 8.190 -0.049 0.000 0.424 154 S N 4.200 119.789 115.700 -0.185 0.000 2.632 154 S HA 0.686 nan 4.470 nan 0.000 0.289 154 S C -1.855 172.605 174.600 -0.232 0.000 1.115 154 S CA -1.550 56.599 58.200 -0.086 0.000 0.889 154 S CB 3.419 66.598 63.200 -0.035 0.000 1.116 154 S HN 0.248 8.404 8.310 -0.256 0.000 0.486 155 W N -0.693 120.616 121.300 0.015 0.000 2.656 155 W HA 0.259 nan 4.660 nan 0.000 0.327 155 W C -0.540 176.004 176.519 0.042 0.000 1.041 155 W CA -0.298 57.071 57.345 0.040 0.000 1.229 155 W CB 2.902 32.394 29.460 0.054 0.000 1.397 155 W HN 0.254 8.597 8.180 0.272 0.000 0.479 156 N N 4.630 123.479 118.700 0.249 0.000 2.727 156 N HA -0.564 nan 4.740 nan 0.000 0.249 156 N C 0.002 175.560 175.510 0.081 0.000 1.048 156 N CA 1.139 54.279 53.050 0.150 0.000 0.714 156 N CB -1.334 37.252 38.487 0.165 0.000 0.959 156 N HN 0.921 9.441 8.380 0.233 0.000 0.544 157 S N -4.530 111.195 115.700 0.042 0.000 3.587 157 S HA -0.476 nan 4.470 nan 0.000 0.337 157 S C 0.165 174.783 174.600 0.029 0.000 1.119 157 S CA 1.051 59.261 58.200 0.016 0.000 0.976 157 S CB -1.622 61.582 63.200 0.007 0.000 0.922 157 S HN 0.505 9.137 8.310 0.023 -0.308 0.503 158 G N -3.162 105.672 108.800 0.056 0.000 2.194 158 G HA2 -0.403 nan 3.960 nan 0.000 0.236 158 G HA3 -0.403 nan 3.960 nan 0.000 0.236 158 G C 0.124 175.062 174.900 0.063 0.000 0.987 158 G CA 0.015 45.149 45.100 0.057 0.000 0.635 158 G HN -0.167 8.033 8.290 0.081 0.139 0.520 159 A N 1.002 123.865 122.820 0.071 0.000 1.968 159 A HA -0.055 nan 4.320 nan 0.000 0.217 159 A C -0.129 177.499 177.584 0.073 0.000 1.169 159 A CA 1.186 53.259 52.037 0.060 0.000 0.638 159 A CB 0.542 19.572 19.000 0.051 0.000 0.812 159 A HN -0.245 7.772 8.150 0.077 0.180 0.446 160 L N -0.946 120.349 121.223 0.119 0.000 2.277 160 L HA 0.209 nan 4.340 nan 0.000 0.284 160 L C -1.238 175.689 176.870 0.094 0.000 1.028 160 L CA -0.463 54.444 54.840 0.112 0.000 0.835 160 L CB 1.041 43.204 42.059 0.174 0.000 1.215 160 L HN -0.795 7.529 8.230 0.156 0.000 0.425 161 T N 0.715 115.289 114.554 0.033 0.000 2.954 161 T HA 0.195 nan 4.350 nan 0.000 0.252 161 T C 0.586 175.253 174.700 -0.054 0.000 0.983 161 T CA -0.259 61.846 62.100 0.008 0.000 0.941 161 T CB 0.674 69.549 68.868 0.010 0.000 1.141 161 T HN 0.167 8.420 8.240 0.022 0.000 0.500 162 S N 3.749 119.413 115.700 -0.060 0.000 2.528 162 S HA -0.069 nan 4.470 nan 0.000 0.277 162 S C 1.174 175.682 174.600 -0.153 0.000 1.297 162 S CA 1.147 59.292 58.200 -0.093 0.000 1.052 162 S CB 0.106 63.270 63.200 -0.060 0.000 0.917 162 S HN -0.247 8.043 8.310 -0.034 0.000 0.492 163 G N 3.081 111.758 108.800 -0.205 0.000 2.159 163 G HA2 -0.427 nan 3.960 nan 0.000 0.256 163 G HA3 -0.427 nan 3.960 nan 0.000 0.256 163 G C -1.112 173.553 174.900 -0.392 0.000 0.977 163 G CA 0.181 45.119 45.100 -0.270 0.000 0.652 163 G HN 0.405 8.578 8.290 -0.194 0.000 0.531 164 V N 1.303 120.986 119.914 -0.385 0.000 2.498 164 V HA 0.205 nan 4.120 nan 0.000 0.279 164 V C -0.210 175.619 176.094 -0.441 0.000 1.048 164 V CA -0.159 61.941 62.300 -0.332 0.000 0.967 164 V CB 0.072 31.814 31.823 -0.135 0.000 0.988 164 V HN -0.794 7.161 8.190 -0.304 0.052 0.473 165 H N 6.599 125.600 119.070 -0.116 0.000 2.906 165 H HA 0.327 nan 4.556 nan 0.000 0.324 165 H C -1.286 173.885 175.328 -0.261 0.000 0.973 165 H CA -1.244 54.651 56.048 -0.255 0.000 1.321 165 H CB 2.329 31.864 29.762 -0.379 0.000 1.535 165 H HN 0.892 9.131 8.280 -0.068 0.000 0.518 166 T N 6.150 120.648 114.554 -0.094 0.000 2.756 166 T HA 0.367 nan 4.350 nan 0.000 0.290 166 T C -0.560 174.085 174.700 -0.091 0.000 0.985 166 T CA -0.312 61.791 62.100 0.005 0.000 0.955 166 T CB 0.225 69.138 68.868 0.075 0.000 0.930 166 T HN 0.412 8.604 8.240 -0.079 0.000 0.451 167 F N 8.053 128.076 119.950 0.120 0.000 2.410 167 F HA 0.177 nan 4.527 nan 0.000 0.334 167 F C -1.328 174.526 175.800 0.090 0.000 1.134 167 F CA -1.881 56.175 58.000 0.094 0.000 1.227 167 F CB 0.208 39.259 39.000 0.086 0.000 1.194 167 F HN -0.125 8.398 8.300 0.371 0.000 0.571 168 P HA -0.005 nan 4.420 nan 0.000 0.271 168 P C -1.233 176.189 177.300 0.203 0.000 1.216 168 P CA -0.392 62.816 63.100 0.180 0.000 0.776 168 P CB 0.273 32.062 31.700 0.149 0.000 0.881 169 A N 3.153 126.080 122.820 0.179 0.000 2.425 169 A HA 0.235 nan 4.320 nan 0.000 0.242 169 A C -0.413 177.297 177.584 0.211 0.000 1.077 169 A CA 0.121 52.285 52.037 0.213 0.000 0.781 169 A CB 1.074 20.199 19.000 0.207 0.000 1.020 169 A HN -0.083 8.153 8.150 0.143 0.000 0.494 170 V N -3.747 116.298 119.914 0.218 0.000 2.769 170 V HA 0.561 nan 4.120 nan 0.000 0.312 170 V C -1.530 174.667 176.094 0.171 0.000 1.061 170 V CA -2.965 59.438 62.300 0.172 0.000 0.931 170 V CB 2.787 34.666 31.823 0.094 0.000 1.010 170 V HN 0.273 8.591 8.190 0.213 0.000 0.433 171 L N 2.904 124.176 121.223 0.083 0.000 2.260 171 L HA 0.559 nan 4.340 nan 0.000 0.289 171 L C -0.837 175.968 176.870 -0.109 0.000 1.057 171 L CA -0.363 54.395 54.840 -0.137 0.000 0.811 171 L CB 0.643 42.618 42.059 -0.140 0.000 1.184 171 L HN 0.075 8.362 8.230 0.094 0.000 0.429 172 Q N 6.905 126.617 119.800 -0.148 0.000 2.318 172 Q HA 0.217 nan 4.340 nan 0.000 0.222 172 Q C 0.805 176.744 176.000 -0.103 0.000 1.003 172 Q CA -0.637 55.109 55.803 -0.094 0.000 0.936 172 Q CB 1.121 29.812 28.738 -0.079 0.000 1.204 172 Q HN 0.795 8.932 8.270 -0.222 0.000 0.524 173 S N 0.905 116.563 115.700 -0.070 0.000 2.547 173 S HA -0.199 nan 4.470 nan 0.000 0.235 173 S C 0.127 174.679 174.600 -0.079 0.000 0.980 173 S CA 2.448 60.609 58.200 -0.066 0.000 0.941 173 S CB -0.425 62.748 63.200 -0.045 0.000 0.763 173 S HN 0.444 8.722 8.310 -0.053 0.000 0.532 174 S N -0.589 115.056 115.700 -0.092 0.000 2.558 174 S HA 0.071 nan 4.470 nan 0.000 0.217 174 S C 0.817 175.328 174.600 -0.149 0.000 0.975 174 S CA -0.054 58.086 58.200 -0.099 0.000 0.912 174 S CB 0.433 63.585 63.200 -0.080 0.000 0.776 174 S HN -0.465 7.729 8.310 -0.091 0.061 0.526 175 G N 0.981 109.669 108.800 -0.186 0.000 2.157 175 G HA2 -0.334 nan 3.960 nan 0.000 0.239 175 G HA3 -0.334 nan 3.960 nan 0.000 0.239 175 G C -1.940 172.750 174.900 -0.351 0.000 0.982 175 G CA 0.288 45.230 45.100 -0.265 0.000 0.650 175 G HN -0.062 7.952 8.290 -0.168 0.175 0.527 176 L N -0.942 120.110 121.223 -0.284 0.000 2.334 176 L HA 0.640 nan 4.340 nan 0.000 0.272 176 L C -1.302 175.348 176.870 -0.368 0.000 1.020 176 L CA -2.037 52.653 54.840 -0.251 0.000 0.812 176 L CB 1.760 43.746 42.059 -0.121 0.000 1.264 176 L HN -0.875 7.165 8.230 -0.222 0.056 0.439 177 Y N 0.043 120.153 120.300 -0.317 0.000 2.374 177 Y HA 0.457 nan 4.550 nan 0.000 0.322 177 Y C -0.751 174.858 175.900 -0.485 0.000 1.275 177 Y CA -0.456 57.343 58.100 -0.502 0.000 1.307 177 Y CB 1.940 39.879 38.460 -0.868 0.000 1.282 177 Y HN 0.570 8.700 8.280 -0.249 0.000 0.509 178 S N -1.348 114.358 115.700 0.011 0.000 2.537 178 S HA 0.802 nan 4.470 nan 0.000 0.271 178 S C -2.312 172.438 174.600 0.251 0.000 1.148 178 S CA -0.802 57.502 58.200 0.172 0.000 0.868 178 S CB 1.433 64.699 63.200 0.109 0.000 1.115 178 S HN 0.011 8.392 8.310 0.119 0.000 0.461 179 L N -0.704 120.693 121.223 0.290 0.000 2.720 179 L HA 0.585 nan 4.340 nan 0.000 0.261 179 L C -2.877 174.127 176.870 0.224 0.000 1.046 179 L CA -0.545 54.446 54.840 0.251 0.000 0.886 179 L CB 3.641 45.870 42.059 0.283 0.000 1.493 179 L HN 0.640 9.058 8.230 0.312 0.000 0.407 180 S N -2.739 113.117 115.700 0.260 0.000 2.548 180 S HA 0.571 nan 4.470 nan 0.000 0.286 180 S C -1.438 173.409 174.600 0.412 0.000 1.098 180 S CA -1.528 56.837 58.200 0.275 0.000 0.930 180 S CB 2.609 65.927 63.200 0.197 0.000 1.070 180 S HN -0.069 8.429 8.310 0.313 0.000 0.480 181 S N 1.560 117.479 115.700 0.366 0.000 2.519 181 S HA 0.832 nan 4.470 nan 0.000 0.309 181 S C -1.839 173.048 174.600 0.479 0.000 1.100 181 S CA -1.573 56.877 58.200 0.417 0.000 1.059 181 S CB 1.466 64.903 63.200 0.397 0.000 1.008 181 S HN 0.137 8.636 8.310 0.315 0.000 0.478 182 V N 1.857 121.982 119.914 0.352 0.000 3.046 182 V HA 1.026 nan 4.120 nan 0.000 0.316 182 V C -2.756 173.280 176.094 -0.097 0.000 1.104 182 V CA -3.063 59.340 62.300 0.173 0.000 1.006 182 V CB 3.811 35.773 31.823 0.233 0.000 1.058 182 V HN 0.799 9.181 8.190 0.320 0.000 0.440 183 V N 2.042 121.765 119.914 -0.318 0.000 2.851 183 V HA 0.651 nan 4.120 nan 0.000 0.307 183 V C -2.365 173.519 176.094 -0.350 0.000 1.129 183 V CA -1.211 60.811 62.300 -0.463 0.000 0.932 183 V CB 4.368 35.642 31.823 -0.914 0.000 1.024 183 V HN 0.687 8.709 8.190 -0.280 0.000 0.426 184 T N 6.618 121.026 114.554 -0.242 0.000 2.767 184 T HA 0.604 nan 4.350 nan 0.000 0.288 184 T C -0.556 174.020 174.700 -0.206 0.000 0.963 184 T CA -1.574 60.420 62.100 -0.177 0.000 1.019 184 T CB 0.039 68.857 68.868 -0.085 0.000 0.923 184 T HN -0.236 7.868 8.240 -0.227 0.000 0.468 185 V N -1.787 117.998 119.914 -0.214 0.000 3.126 185 V HA 0.705 nan 4.120 nan 0.000 0.314 185 V C -3.101 172.943 176.094 -0.083 0.000 1.138 185 V CA -4.481 57.716 62.300 -0.171 0.000 1.034 185 V CB 1.911 33.546 31.823 -0.314 0.000 1.075 185 V HN 0.691 8.754 8.190 -0.211 0.000 0.442 186 P HA 0.293 nan 4.420 nan 0.000 0.276 186 P C 0.321 177.628 177.300 0.011 0.000 1.235 186 P CA -0.205 62.895 63.100 -0.001 0.000 0.772 186 P CB 0.265 31.977 31.700 0.019 0.000 0.871 187 S N 5.641 121.342 115.700 0.003 0.000 2.400 187 S HA -0.327 nan 4.470 nan 0.000 0.232 187 S C 2.100 176.717 174.600 0.029 0.000 1.025 187 S CA 3.975 62.181 58.200 0.011 0.000 0.993 187 S CB -0.368 62.834 63.200 0.005 0.000 0.808 187 S HN 0.409 8.717 8.310 -0.003 0.000 0.478 188 S N -0.461 115.256 115.700 0.028 0.000 2.474 188 S HA -0.110 nan 4.470 nan 0.000 0.235 188 S C 1.430 176.057 174.600 0.045 0.000 0.997 188 S CA 2.425 60.644 58.200 0.031 0.000 0.949 188 S CB -0.246 62.968 63.200 0.022 0.000 0.766 188 S HN 0.418 8.719 8.310 0.022 0.022 0.517 189 S N 0.983 116.726 115.700 0.071 0.000 2.548 189 S HA 0.085 nan 4.470 nan 0.000 0.215 189 S C 0.750 175.435 174.600 0.142 0.000 0.976 189 S CA 1.702 59.962 58.200 0.100 0.000 0.908 189 S CB 0.850 64.138 63.200 0.146 0.000 0.781 189 S HN -0.268 7.929 8.310 0.072 0.156 0.519 190 L N 0.627 121.934 121.223 0.141 0.000 2.127 190 L HA -0.235 nan 4.340 nan 0.000 0.211 190 L C 0.760 177.695 176.870 0.108 0.000 1.089 190 L CA 2.238 57.172 54.840 0.156 0.000 0.757 190 L CB -0.426 41.691 42.059 0.096 0.000 0.899 190 L HN -0.856 7.387 8.230 0.102 0.049 0.434 191 G N -5.969 102.871 108.800 0.067 0.000 3.088 191 G HA2 0.100 nan 3.960 nan 0.000 0.217 191 G HA3 0.100 nan 3.960 nan 0.000 0.217 191 G C -0.085 174.830 174.900 0.025 0.000 1.159 191 G CA 0.081 45.207 45.100 0.044 0.000 0.760 191 G HN 0.064 8.367 8.290 0.061 0.024 0.550 192 T N -4.546 110.017 114.554 0.016 0.000 2.969 192 T HA 0.166 nan 4.350 nan 0.000 0.258 192 T C 0.327 174.993 174.700 -0.057 0.000 0.962 192 T CA -0.056 62.037 62.100 -0.012 0.000 0.903 192 T CB 1.057 69.921 68.868 -0.006 0.000 1.177 192 T HN -0.513 7.580 8.240 0.032 0.166 0.511 193 Q N 2.329 122.068 119.800 -0.101 0.000 2.274 193 Q HA 0.295 nan 4.340 nan 0.000 0.260 193 Q C -0.645 175.109 176.000 -0.409 0.000 0.974 193 Q CA -0.710 54.926 55.803 -0.278 0.000 0.876 193 Q CB 2.341 30.846 28.738 -0.389 0.000 1.297 193 Q HN -0.062 8.181 8.270 -0.044 0.000 0.446 194 T N 5.445 119.774 114.554 -0.375 0.000 2.771 194 T HA 0.124 nan 4.350 nan 0.000 0.291 194 T C -0.827 173.661 174.700 -0.353 0.000 0.954 194 T CA -0.212 61.739 62.100 -0.247 0.000 1.045 194 T CB 0.252 69.058 68.868 -0.103 0.000 0.917 194 T HN 0.145 8.196 8.240 -0.316 0.000 0.484 195 Y N 4.897 125.270 120.300 0.123 0.000 2.341 195 Y HA 0.184 nan 4.550 nan 0.000 0.338 195 Y C -1.851 174.212 175.900 0.272 0.000 0.965 195 Y CA -1.395 56.838 58.100 0.222 0.000 1.108 195 Y CB 2.576 41.155 38.460 0.198 0.000 1.180 195 Y HN 0.440 8.793 8.280 0.122 0.000 0.458 196 I N 2.993 123.825 120.570 0.437 0.000 2.571 196 I HA 0.603 nan 4.170 nan 0.000 0.289 196 I C -2.431 173.621 176.117 -0.109 0.000 1.115 196 I CA -2.127 59.270 61.300 0.162 0.000 1.045 196 I CB 3.290 41.330 38.000 0.067 0.000 1.238 196 I HN 0.145 8.675 8.210 0.534 0.000 0.424 197 c N 7.256 125.547 118.600 -0.516 0.000 2.369 197 c HA 0.684 nan 4.570 nan 0.000 0.358 197 c C -1.121 172.674 174.090 -0.492 0.000 1.274 197 c CA -4.340 51.379 56.329 -1.017 0.000 1.935 197 c CB -0.326 41.373 42.510 -1.352 0.000 2.431 197 c HN 0.716 8.749 8.230 -0.328 0.000 0.545 198 N N 4.341 122.790 118.700 -0.419 0.000 2.501 198 N HA 0.437 nan 4.740 nan 0.000 0.245 198 N C -1.246 174.126 175.510 -0.229 0.000 0.974 198 N CA -0.318 52.589 53.050 -0.239 0.000 0.941 198 N CB 0.804 39.197 38.487 -0.156 0.000 1.122 198 N HN 0.595 8.560 8.380 -0.511 0.109 0.507 199 V N 4.534 124.329 119.914 -0.198 0.000 2.427 199 V HA 0.413 nan 4.120 nan 0.000 0.286 199 V C -1.564 174.456 176.094 -0.123 0.000 1.034 199 V CA -1.060 61.135 62.300 -0.175 0.000 0.893 199 V CB 0.990 32.700 31.823 -0.189 0.000 0.982 199 V HN 0.842 8.921 8.190 -0.185 0.000 0.452 200 N N 6.659 125.295 118.700 -0.106 0.000 2.410 200 N HA 0.537 nan 4.740 nan 0.000 0.287 200 N C -2.671 172.819 175.510 -0.033 0.000 1.044 200 N CA -0.261 52.750 53.050 -0.066 0.000 0.881 200 N CB 2.994 41.441 38.487 -0.066 0.000 1.405 200 N HN 0.574 8.882 8.380 -0.121 0.000 0.490 201 H N 7.499 126.491 119.070 -0.130 0.000 2.736 201 H HA 0.413 nan 4.556 nan 0.000 0.271 201 H C -0.025 175.257 175.328 -0.075 0.000 1.184 201 H CA -1.993 53.977 56.048 -0.131 0.000 1.378 201 H CB 1.901 31.578 29.762 -0.141 0.000 1.428 201 H HN 0.698 8.999 8.280 0.035 0.000 0.500 202 K N 6.152 126.393 120.400 -0.265 0.000 2.032 202 K HA -0.226 nan 4.320 nan 0.000 0.209 202 K C 0.046 176.477 176.600 -0.281 0.000 1.048 202 K CA 5.135 61.288 56.287 -0.222 0.000 0.927 202 K CB -1.929 30.478 32.500 -0.155 0.000 0.712 202 K HN 0.582 8.703 8.250 -0.215 0.000 0.441 203 P HA -0.193 nan 4.420 nan 0.000 0.217 203 P C 0.076 177.266 177.300 -0.184 0.000 1.148 203 P CA 2.488 65.394 63.100 -0.324 0.000 0.834 203 P CB -0.208 31.248 31.700 -0.406 0.000 0.783 204 S N -7.358 108.232 115.700 -0.184 0.000 2.539 204 S HA -0.015 nan 4.470 nan 0.000 0.221 204 S C -0.233 174.378 174.600 0.018 0.000 0.987 204 S CA -0.650 57.569 58.200 0.032 0.000 0.929 204 S CB 0.948 64.286 63.200 0.230 0.000 0.832 204 S HN -0.682 7.360 8.310 -0.413 0.020 0.492 205 N N -0.493 118.185 118.700 -0.037 0.000 2.756 205 N HA -0.388 nan 4.740 nan 0.000 0.248 205 N C -1.290 174.223 175.510 0.005 0.000 1.062 205 N CA 1.301 54.337 53.050 -0.023 0.000 0.696 205 N CB -0.901 37.577 38.487 -0.015 0.000 0.946 205 N HN -0.162 7.963 8.380 -0.106 0.192 0.548 206 T N 1.828 116.399 114.554 0.029 0.000 2.770 206 T HA 0.201 nan 4.350 nan 0.000 0.283 206 T C -1.519 173.182 174.700 0.002 0.000 0.988 206 T CA -0.339 61.779 62.100 0.031 0.000 0.957 206 T CB 1.538 70.448 68.868 0.070 0.000 0.930 206 T HN -0.247 8.013 8.240 0.034 0.000 0.443 207 K N 6.900 127.288 120.400 -0.019 0.000 2.483 207 K HA 0.643 nan 4.320 nan 0.000 0.256 207 K C -1.468 175.102 176.600 -0.049 0.000 0.961 207 K CA -1.121 55.143 56.287 -0.039 0.000 0.873 207 K CB 1.463 33.941 32.500 -0.036 0.000 1.107 207 K HN 0.302 8.542 8.250 -0.016 0.000 0.432 208 V N 7.137 127.008 119.914 -0.072 0.000 2.540 208 V HA 0.255 nan 4.120 nan 0.000 0.302 208 V C -1.873 174.161 176.094 -0.100 0.000 1.035 208 V CA -1.007 61.244 62.300 -0.081 0.000 0.873 208 V CB 3.374 35.137 31.823 -0.099 0.000 0.992 208 V HN 0.795 8.935 8.190 -0.083 0.000 0.428 209 D N 5.715 126.065 120.400 -0.082 0.000 2.425 209 D HA 0.542 nan 4.640 nan 0.000 0.240 209 D C -1.591 174.666 176.300 -0.072 0.000 1.080 209 D CA -0.601 53.346 54.000 -0.089 0.000 0.836 209 D CB 2.238 43.001 40.800 -0.062 0.000 1.125 209 D HN 0.149 8.480 8.370 -0.064 0.000 0.525 210 K N 5.035 125.380 120.400 -0.092 0.000 2.358 210 K HA 0.353 nan 4.320 nan 0.000 0.260 210 K C -1.914 174.684 176.600 -0.003 0.000 0.956 210 K CA -2.275 53.985 56.287 -0.046 0.000 0.834 210 K CB 2.382 34.849 32.500 -0.055 0.000 1.102 210 K HN 0.298 8.462 8.250 -0.143 0.000 0.431 211 K N 5.821 126.246 120.400 0.041 0.000 2.297 211 K HA 0.217 nan 4.320 nan 0.000 0.286 211 K C -0.634 176.047 176.600 0.134 0.000 1.053 211 K CA -0.343 56.000 56.287 0.093 0.000 0.940 211 K CB 0.876 33.419 32.500 0.072 0.000 1.019 211 K HN 0.369 8.638 8.250 0.031 0.000 0.475 212 V N 8.946 128.990 119.914 0.215 0.000 2.318 212 V HA 0.105 nan 4.120 nan 0.000 0.271 212 V C -1.141 175.076 176.094 0.205 0.000 1.030 212 V CA -0.623 61.812 62.300 0.226 0.000 0.844 212 V CB -0.476 31.537 31.823 0.318 0.000 1.015 212 V HN 0.363 8.720 8.190 0.278 0.000 0.460 213 E N 7.267 127.555 120.200 0.146 0.000 2.202 213 E HA 0.446 nan 4.350 nan 0.000 0.272 213 E C -1.959 174.701 176.600 0.100 0.000 0.951 213 E CA -3.771 52.703 56.400 0.123 0.000 0.813 213 E CB 1.428 31.184 29.700 0.092 0.000 1.151 213 E HN 0.004 8.441 8.360 0.128 0.000 0.398 214 P HA 0.084 nan 4.420 nan 0.000 0.252 214 P C -0.560 176.772 177.300 0.054 0.000 1.727 214 P CA -0.129 63.012 63.100 0.067 0.000 1.134 214 P CB -0.798 30.941 31.700 0.065 0.000 1.876 215 K N 3.562 123.993 120.400 0.052 0.000 2.555 215 K HA -0.167 nan 4.320 nan 0.000 0.193 215 K C -0.128 176.492 176.600 0.032 0.000 1.032 215 K CA 0.879 57.191 56.287 0.042 0.000 1.004 215 K CB -0.462 32.064 32.500 0.043 0.000 0.804 215 K HN 0.063 8.318 8.250 0.058 0.029 0.496 216 S N -4.219 111.500 115.700 0.031 0.000 3.581 216 S HA -0.451 nan 4.470 nan 0.000 0.354 216 S C -1.080 173.531 174.600 0.020 0.000 1.059 216 S CA 1.012 59.226 58.200 0.024 0.000 1.060 216 S CB -1.159 62.054 63.200 0.022 0.000 0.908 216 S HN 0.298 8.553 8.310 0.036 0.077 0.475 217 C N 0.000 119.312 119.300 0.021 0.000 2.653 217 C HA 0.000 nan 4.460 nan 0.000 0.325 217 C CA 0.000 59.027 59.018 0.016 0.000 1.963 217 C CB 0.000 27.748 27.740 0.014 0.000 2.134 217 C HN 0.000 8.233 8.230 0.025 0.012 0.568