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 2af6_1_G DATA FIRST_RESID 3 DATA SEQUENCE ETAPLRVQLI AKTDFLAPPD VPWTTDADGG PALVEFAGRA CYQSWSKPNP DATA SEQUENCE KTATNAGYLR HIXDVGHFSV LEHASVSFYI TGISRSCTHE LIRHRHFSYS DATA SEQUENCE QLSQRYVPEK DSRVVVPPGX EDDADLRHIL TEAADAARAT YSELLAKLEA DATA SEQUENCE KFADQPNAIL RRKQARQAAR AVXPNATETR IVVTGNYRAW RHFIAXRASE DATA SEQUENCE HADVEIRRLA IECLRQLAAV APAVFADFEV TTLADGTEVA TSPLAT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.587 176.600 -0.022 0.000 1.382 3 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 T N 0.020 114.563 114.554 -0.018 0.000 2.855 4 T HA 0.866 5.216 4.350 0.000 0.000 0.281 4 T C -0.326 174.363 174.700 -0.019 0.000 1.007 4 T CA -0.660 61.428 62.100 -0.019 0.000 1.009 4 T CB 1.741 70.600 68.868 -0.015 0.000 0.983 4 T HN 0.449 nan 8.240 nan 0.000 0.455 5 A N 4.037 126.843 122.820 -0.024 0.000 2.303 5 A HA 0.803 5.123 4.320 0.000 0.000 0.320 5 A C -2.530 175.037 177.584 -0.029 0.000 1.192 5 A CA -1.788 50.233 52.037 -0.027 0.000 0.821 5 A CB 0.501 19.481 19.000 -0.033 0.000 1.188 5 A HN 0.752 nan 8.150 nan 0.000 0.492 6 P HA 0.391 nan 4.420 nan 0.000 0.282 6 P C -0.425 176.850 177.300 -0.041 0.000 1.259 6 P CA -0.664 62.418 63.100 -0.030 0.000 0.826 6 P CB 0.904 32.590 31.700 -0.024 0.000 1.064 7 L N 2.100 123.296 121.223 -0.044 0.000 2.499 7 L HA 0.193 4.533 4.340 0.000 0.000 0.273 7 L C 0.372 177.207 176.870 -0.059 0.000 1.195 7 L CA 0.756 55.562 54.840 -0.057 0.000 0.882 7 L CB -0.418 41.607 42.059 -0.056 0.000 1.133 7 L HN 0.442 nan 8.230 nan 0.000 0.483 8 R N 3.638 124.094 120.500 -0.074 0.000 2.538 8 R HA 0.680 5.020 4.340 0.000 0.000 0.292 8 R C -1.976 174.276 176.300 -0.080 0.000 1.008 8 R CA -0.687 55.375 56.100 -0.064 0.000 0.896 8 R CB 1.649 31.919 30.300 -0.051 0.000 1.187 8 R HN 0.526 nan 8.270 nan 0.000 0.440 9 V N 4.885 124.759 119.914 -0.067 0.000 2.378 9 V HA 0.361 4.481 4.120 0.000 0.000 0.288 9 V C -0.647 175.480 176.094 0.056 0.000 1.016 9 V CA -0.648 61.612 62.300 -0.067 0.000 0.840 9 V CB 1.639 33.324 31.823 -0.230 0.000 0.994 9 V HN 0.758 nan 8.190 nan 0.000 0.431 10 Q N 4.123 124.032 119.800 0.181 0.000 2.333 10 Q HA 0.530 4.870 4.340 0.000 0.000 0.268 10 Q C -0.803 175.405 176.000 0.347 0.000 1.007 10 Q CA -0.662 55.282 55.803 0.235 0.000 0.810 10 Q CB 3.047 31.910 28.738 0.208 0.000 1.264 10 Q HN 0.666 nan 8.270 nan 0.000 0.452 11 L N 5.044 126.435 121.223 0.280 0.000 2.369 11 L HA 0.165 4.505 4.340 0.000 0.000 0.279 11 L C 0.715 177.586 176.870 0.001 0.000 1.108 11 L CA 0.264 55.123 54.840 0.032 0.000 0.852 11 L CB 0.314 42.337 42.059 -0.060 0.000 1.169 11 L HN 0.788 nan 8.230 nan 0.000 0.452 12 I N 1.929 122.479 120.570 -0.033 0.000 4.187 12 I HA 0.544 4.715 4.170 0.000 0.000 0.326 12 I C 0.402 176.502 176.117 -0.028 0.000 1.302 12 I CA -0.070 61.231 61.300 0.002 0.000 1.196 12 I CB 0.457 38.483 38.000 0.043 0.000 1.095 12 I HN 0.529 nan 8.210 nan 0.000 0.411 13 A N 2.057 124.835 122.820 -0.071 0.000 2.547 13 A HA 0.749 5.069 4.320 0.000 0.000 0.297 13 A C -0.825 176.724 177.584 -0.059 0.000 1.056 13 A CA -0.626 51.385 52.037 -0.043 0.000 0.688 13 A CB 1.580 20.572 19.000 -0.013 0.000 1.282 13 A HN 0.368 nan 8.150 nan 0.000 0.400 14 K N -0.089 120.302 120.400 -0.016 0.000 2.430 14 K HA 0.770 5.090 4.320 0.000 0.000 0.268 14 K C -0.920 175.701 176.600 0.035 0.000 1.043 14 K CA -0.728 55.568 56.287 0.014 0.000 0.899 14 K CB 1.189 33.708 32.500 0.031 0.000 1.472 14 K HN 0.381 nan 8.250 nan 0.000 0.451 15 T N 1.114 115.700 114.554 0.053 0.000 2.869 15 T HA 0.115 4.466 4.350 0.000 0.000 0.295 15 T C -0.986 173.771 174.700 0.094 0.000 0.987 15 T CA 0.104 62.241 62.100 0.061 0.000 1.109 15 T CB 0.723 69.617 68.868 0.044 0.000 0.932 15 T HN 0.523 nan 8.240 nan 0.000 0.518 16 D N 1.329 121.785 120.400 0.092 0.000 2.217 16 D HA 0.466 5.107 4.640 0.000 0.000 0.243 16 D C -1.347 175.048 176.300 0.158 0.000 1.054 16 D CA -0.560 53.503 54.000 0.106 0.000 0.838 16 D CB 0.620 41.452 40.800 0.053 0.000 1.162 16 D HN 0.288 nan 8.370 nan 0.000 0.472 17 F N 4.335 124.291 119.950 0.011 0.000 2.495 17 F HA 0.538 5.065 4.527 0.000 0.000 0.327 17 F C -1.765 174.023 175.800 -0.019 0.000 1.103 17 F CA -1.013 56.985 58.000 -0.002 0.000 0.949 17 F CB 1.180 40.204 39.000 0.039 0.000 1.142 17 F HN 0.293 nan 8.300 nan 0.000 0.457 18 L N 6.306 126.983 121.223 -0.910 0.000 2.415 18 L HA 0.628 4.969 4.340 0.000 0.000 0.268 18 L C -0.353 175.840 176.870 -1.129 0.000 0.984 18 L CA -0.786 53.581 54.840 -0.787 0.000 0.853 18 L CB 1.088 42.911 42.059 -0.394 0.000 1.215 18 L HN 0.908 nan 8.230 nan 0.000 0.419 19 A N 6.247 128.459 122.820 -1.013 0.000 2.561 19 A HA 0.303 4.624 4.320 0.000 0.000 0.234 19 A C -2.312 175.048 177.584 -0.374 0.000 1.055 19 A CA -0.510 51.208 52.037 -0.531 0.000 0.756 19 A CB -0.647 18.382 19.000 0.049 0.000 0.986 19 A HN 0.515 nan 8.150 nan 0.000 0.505 20 P HA 0.208 nan 4.420 nan 0.000 0.271 20 P C -1.977 175.254 177.300 -0.115 0.000 1.220 20 P CA -1.148 61.830 63.100 -0.203 0.000 0.768 20 P CB 0.207 31.814 31.700 -0.156 0.000 0.848 21 P HA -0.169 nan 4.420 nan 0.000 0.216 21 P C 0.639 177.903 177.300 -0.060 0.000 1.150 21 P CA 1.496 64.552 63.100 -0.074 0.000 0.843 21 P CB 0.060 31.719 31.700 -0.069 0.000 0.787 22 D N -1.404 118.956 120.400 -0.067 0.000 2.355 22 D HA 0.010 4.650 4.640 0.000 0.000 0.218 22 D C 0.228 176.466 176.300 -0.104 0.000 1.004 22 D CA 0.355 54.315 54.000 -0.066 0.000 0.880 22 D CB -0.066 40.702 40.800 -0.053 0.000 0.911 22 D HN 0.020 nan 8.370 nan 0.000 0.528 23 V N 3.474 123.302 119.914 -0.143 0.000 2.455 23 V HA 0.120 4.240 4.120 0.000 0.000 0.273 23 V C -1.849 174.133 176.094 -0.187 0.000 1.045 23 V CA -1.137 60.971 62.300 -0.320 0.000 0.976 23 V CB 1.265 32.808 31.823 -0.466 0.000 0.993 23 V HN -0.004 nan 8.190 nan 0.000 0.475 24 P HA 0.109 nan 4.420 nan 0.000 0.235 24 P C -0.851 176.558 177.300 0.181 0.000 1.765 24 P CA 0.115 63.223 63.100 0.013 0.000 1.034 24 P CB -0.314 31.415 31.700 0.048 0.000 1.984 25 W N 2.026 123.301 121.300 -0.042 0.000 3.256 25 W HA 0.494 5.154 4.660 0.000 0.000 0.324 25 W C -1.466 175.098 176.519 0.074 0.000 1.196 25 W CA -0.132 57.259 57.345 0.076 0.000 1.206 25 W CB 1.585 31.154 29.460 0.182 0.000 1.385 25 W HN -0.140 nan 8.180 nan 0.000 0.522 26 T N 3.311 117.435 114.554 -0.717 0.000 2.906 26 T HA 0.716 5.067 4.350 0.000 0.000 0.295 26 T C -1.092 172.923 174.700 -1.142 0.000 1.075 26 T CA -0.732 60.844 62.100 -0.873 0.000 1.005 26 T CB 1.946 70.591 68.868 -0.372 0.000 1.136 26 T HN 0.432 nan 8.240 nan 0.000 0.498 27 T N 0.667 114.695 114.554 -0.876 0.000 2.864 27 T HA 0.429 4.779 4.350 0.000 0.000 0.299 27 T C -1.048 173.532 174.700 -0.201 0.000 1.166 27 T CA -0.709 61.121 62.100 -0.451 0.000 1.007 27 T CB 1.271 69.977 68.868 -0.270 0.000 1.219 27 T HN 0.723 nan 8.240 nan 0.000 0.506 28 D N 1.233 121.582 120.400 -0.085 0.000 2.881 28 D HA 0.517 5.158 4.640 0.000 0.000 0.240 28 D C 0.014 176.321 176.300 0.010 0.000 1.249 28 D CA -0.401 53.580 54.000 -0.032 0.000 0.839 28 D CB -0.226 40.568 40.800 -0.011 0.000 1.042 28 D HN 0.605 nan 8.370 nan 0.000 0.475 29 A N 0.455 123.286 122.820 0.018 0.000 2.602 29 A HA 0.639 4.960 4.320 0.000 0.000 0.290 29 A C -1.424 176.212 177.584 0.087 0.000 1.114 29 A CA -0.797 51.277 52.037 0.062 0.000 0.683 29 A CB 1.911 20.965 19.000 0.089 0.000 1.281 29 A HN 0.232 nan 8.150 nan 0.000 0.416 30 D N -1.040 119.428 120.400 0.113 0.000 2.714 30 D HA 0.692 5.332 4.640 0.000 0.000 0.278 30 D C 0.677 177.077 176.300 0.166 0.000 1.102 30 D CA 0.398 54.501 54.000 0.171 0.000 1.108 30 D CB 0.575 41.462 40.800 0.146 0.000 1.444 30 D HN 2.015 nan 8.370 nan 0.000 0.568 31 G N -0.867 108.066 108.800 0.223 0.000 2.564 31 G HA2 -0.163 3.797 3.960 0.000 0.000 0.273 31 G HA3 -0.163 3.797 3.960 0.000 0.000 0.273 31 G C 1.026 176.008 174.900 0.136 0.000 1.242 31 G CA 1.299 46.516 45.100 0.194 0.000 0.951 31 G HN 1.198 nan 8.290 nan 0.000 0.564 32 G N 0.516 109.412 108.800 0.159 0.000 2.459 32 G HA2 0.042 4.003 3.960 0.000 0.000 0.217 32 G HA3 0.042 4.003 3.960 0.000 0.000 0.217 32 G C 0.185 175.200 174.900 0.192 0.000 1.183 32 G CA 2.260 47.448 45.100 0.147 0.000 0.776 32 G HN 0.696 nan 8.290 nan 0.000 0.552 33 P HA -0.052 nan 4.420 nan 0.000 0.216 33 P C 2.153 179.517 177.300 0.106 0.000 1.150 33 P CA 1.950 65.181 63.100 0.219 0.000 0.837 33 P CB -0.120 31.693 31.700 0.187 0.000 0.786 34 A N -0.665 122.156 122.820 0.000 0.000 1.898 34 A HA -0.170 4.151 4.320 0.000 0.000 0.216 34 A C 2.112 179.390 177.584 -0.510 0.000 1.181 34 A CA 1.374 53.339 52.037 -0.120 0.000 0.620 34 A CB -1.660 17.277 19.000 -0.106 0.000 0.819 34 A HN 0.152 nan 8.150 nan 0.000 0.442 35 L N 0.124 120.876 121.223 -0.785 0.000 2.012 35 L HA -0.133 4.207 4.340 0.000 0.000 0.210 35 L C 2.376 179.164 176.870 -0.137 0.000 1.073 35 L CA 2.047 56.500 54.840 -0.645 0.000 0.748 35 L CB -0.657 41.268 42.059 -0.224 0.000 0.891 35 L HN 0.156 nan 8.230 nan 0.000 0.431 36 V N -0.064 119.856 119.914 0.009 0.000 2.343 36 V HA -0.316 3.805 4.120 0.000 0.000 0.247 36 V C 2.609 178.787 176.094 0.141 0.000 1.051 36 V CA 2.029 64.413 62.300 0.141 0.000 1.036 36 V CB -0.723 31.236 31.823 0.228 0.000 0.654 36 V HN 0.650 nan 8.190 nan 0.000 0.451 37 E N -0.275 120.002 120.200 0.129 0.000 2.077 37 E HA -0.279 4.071 4.350 0.000 0.000 0.193 37 E C 2.129 178.613 176.600 -0.194 0.000 0.989 37 E CA 1.682 58.125 56.400 0.073 0.000 0.800 37 E CB -0.265 29.527 29.700 0.152 0.000 0.746 37 E HN 0.552 nan 8.360 nan 0.000 0.452 38 F N 1.191 120.895 119.950 -0.409 0.000 2.095 38 F HA -0.195 4.332 4.527 0.000 0.000 0.298 38 F C 2.122 177.778 175.800 -0.241 0.000 1.104 38 F CA 1.902 59.556 58.000 -0.576 0.000 1.232 38 F CB -0.507 38.226 39.000 -0.445 0.000 0.987 38 F HN 0.119 nan 8.300 nan 0.000 0.475 39 A N 0.230 123.030 122.820 -0.034 0.000 1.902 39 A HA -0.029 4.292 4.320 0.000 0.000 0.217 39 A C 2.482 179.997 177.584 -0.115 0.000 1.181 39 A CA 1.593 53.580 52.037 -0.085 0.000 0.623 39 A CB -1.816 17.140 19.000 -0.075 0.000 0.818 39 A HN 0.527 nan 8.150 nan 0.000 0.443 40 G N -0.463 108.325 108.800 -0.020 0.000 2.446 40 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 40 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 40 G C 1.781 176.665 174.900 -0.026 0.000 1.168 40 G CA 0.949 46.095 45.100 0.076 0.000 0.771 40 G HN 0.564 nan 8.290 nan 0.000 0.551 41 R N 0.416 120.735 120.500 -0.302 0.000 2.115 41 R HA 0.113 4.453 4.340 0.000 0.000 0.230 41 R C 3.000 178.733 176.300 -0.945 0.000 1.111 41 R CA 0.855 56.579 56.100 -0.627 0.000 0.976 41 R CB -0.319 29.413 30.300 -0.947 0.000 0.870 41 R HN 0.346 nan 8.270 nan 0.000 0.445 42 A N 0.768 123.089 122.820 -0.831 0.000 1.978 42 A HA -0.208 4.112 4.320 0.000 0.000 0.220 42 A C 2.313 179.679 177.584 -0.364 0.000 1.170 42 A CA 1.507 53.211 52.037 -0.555 0.000 0.636 42 A CB -0.825 17.979 19.000 -0.326 0.000 0.810 42 A HN 0.458 nan 8.150 nan 0.000 0.448 43 C N -2.522 116.588 119.300 -0.316 0.000 2.413 43 C HA -0.108 4.352 4.460 0.000 0.000 0.277 43 C C 2.230 176.939 174.990 -0.467 0.000 1.265 43 C CA 0.982 59.782 59.018 -0.362 0.000 1.752 43 C CB -1.576 25.904 27.740 -0.434 0.000 1.998 43 C HN 0.731 nan 8.230 nan 0.000 0.489 44 Y N -0.832 119.264 120.300 -0.340 0.000 2.449 44 Y HA 0.115 4.665 4.550 0.000 0.000 0.254 44 Y C 1.246 176.908 175.900 -0.396 0.000 1.140 44 Y CA 0.073 57.990 58.100 -0.305 0.000 1.272 44 Y CB -0.252 38.047 38.460 -0.268 0.000 1.114 44 Y HN 0.191 nan 8.280 nan 0.000 0.525 45 Q N 0.513 120.027 119.800 -0.478 0.000 2.457 45 Q HA -0.190 4.150 4.340 0.000 0.000 0.283 45 Q C -0.076 175.372 176.000 -0.920 0.000 1.234 45 Q CA 1.129 56.492 55.803 -0.732 0.000 0.877 45 Q CB -2.242 26.376 28.738 -0.200 0.000 1.250 45 Q HN 0.482 nan 8.270 nan 0.000 0.481 46 S N -2.075 113.066 115.700 -0.933 0.000 2.543 46 S HA 0.467 4.938 4.470 0.000 0.000 0.299 46 S C 0.415 174.690 174.600 -0.542 0.000 1.125 46 S CA -0.834 57.050 58.200 -0.528 0.000 1.098 46 S CB -0.021 62.994 63.200 -0.308 0.000 1.063 46 S HN 0.399 nan 8.310 nan 0.000 0.493 47 W N 2.374 123.662 121.300 -0.020 0.000 2.872 47 W HA 0.193 4.853 4.660 0.000 0.000 0.266 47 W C 1.306 177.912 176.519 0.145 0.000 1.276 47 W CA -0.209 57.164 57.345 0.048 0.000 1.471 47 W CB 0.072 29.579 29.460 0.078 0.000 1.071 47 W HN 0.721 nan 8.180 nan 0.000 0.619 48 S N 1.203 117.048 115.700 0.243 0.000 2.652 48 S HA 0.434 4.904 4.470 0.000 0.000 0.270 48 S C -0.154 174.512 174.600 0.109 0.000 1.243 48 S CA -0.622 57.679 58.200 0.167 0.000 0.999 48 S CB 1.290 64.558 63.200 0.114 0.000 0.973 48 S HN 0.095 nan 8.310 nan 0.000 0.544 49 K N 1.795 122.247 120.400 0.086 0.000 2.562 49 K HA 0.315 4.636 4.320 0.000 0.000 0.206 49 K C -1.873 174.747 176.600 0.033 0.000 1.033 49 K CA -1.492 54.832 56.287 0.062 0.000 1.029 49 K CB 1.086 33.629 32.500 0.072 0.000 1.393 49 K HN 0.549 nan 8.250 nan 0.000 0.539 50 P HA -0.067 nan 4.420 nan 0.000 0.227 50 P C -0.287 177.007 177.300 -0.009 0.000 1.161 50 P CA 0.537 63.637 63.100 0.001 0.000 0.788 50 P CB 0.281 31.975 31.700 -0.009 0.000 0.822 51 N N 0.722 119.413 118.700 -0.015 0.000 2.501 51 N HA 0.176 4.916 4.740 0.000 0.000 0.245 51 N C -1.895 173.608 175.510 -0.012 0.000 0.974 51 N CA -2.414 50.617 53.050 -0.030 0.000 0.941 51 N CB 1.394 39.838 38.487 -0.072 0.000 1.122 51 N HN -0.224 nan 8.380 nan 0.000 0.507 52 P HA -0.176 nan 4.420 nan 0.000 0.217 52 P C 1.163 178.467 177.300 0.006 0.000 1.151 52 P CA 1.980 65.082 63.100 0.003 0.000 0.849 52 P CB 0.278 31.978 31.700 -0.001 0.000 0.787 53 K N -0.493 119.900 120.400 -0.012 0.000 2.209 53 K HA -0.090 4.231 4.320 0.000 0.000 0.204 53 K C 1.721 178.323 176.600 0.003 0.000 1.048 53 K CA 2.067 58.347 56.287 -0.012 0.000 0.940 53 K CB -1.900 30.577 32.500 -0.038 0.000 0.729 53 K HN 0.490 nan 8.250 nan 0.000 0.451 54 T N -4.474 110.084 114.554 0.007 0.000 3.132 54 T HA 0.577 4.927 4.350 0.000 0.000 0.274 54 T C 1.815 176.610 174.700 0.158 0.000 1.011 54 T CA 0.559 62.713 62.100 0.089 0.000 0.899 54 T CB 0.727 69.616 68.868 0.035 0.000 1.089 54 T HN 0.307 nan 8.240 nan 0.000 0.543 55 A N 1.248 124.122 122.820 0.090 0.000 2.119 55 A HA 0.283 4.604 4.320 0.000 0.000 0.216 55 A C 1.429 179.062 177.584 0.081 0.000 1.152 55 A CA 0.729 52.814 52.037 0.080 0.000 0.708 55 A CB -0.441 18.586 19.000 0.045 0.000 0.805 55 A HN 0.524 nan 8.150 nan 0.000 0.460 56 T N -2.147 112.463 114.554 0.094 0.000 2.943 56 T HA 0.294 4.644 4.350 0.000 0.000 0.284 56 T C 1.113 175.900 174.700 0.146 0.000 1.015 56 T CA -0.111 62.043 62.100 0.090 0.000 1.042 56 T CB 1.148 70.058 68.868 0.069 0.000 1.055 56 T HN 0.312 nan 8.240 nan 0.000 0.500 57 N N 2.285 121.065 118.700 0.134 0.000 2.043 57 N HA -0.082 4.658 4.740 0.000 0.000 0.193 57 N C 2.078 177.703 175.510 0.191 0.000 1.037 57 N CA 2.181 55.341 53.050 0.182 0.000 0.851 57 N CB -0.447 38.127 38.487 0.145 0.000 1.027 57 N HN 0.699 nan 8.380 nan 0.000 0.422 58 A N -0.324 122.577 122.820 0.134 0.000 1.883 58 A HA -0.056 4.265 4.320 0.000 0.000 0.217 58 A C 2.338 179.988 177.584 0.111 0.000 1.186 58 A CA 2.015 54.119 52.037 0.111 0.000 0.624 58 A CB -1.581 17.468 19.000 0.081 0.000 0.822 58 A HN 0.489 nan 8.150 nan 0.000 0.444 59 G N -2.072 106.797 108.800 0.115 0.000 2.418 59 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 59 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 59 G C 1.557 176.536 174.900 0.131 0.000 1.158 59 G CA 1.257 46.418 45.100 0.102 0.000 0.771 59 G HN 0.548 nan 8.290 nan 0.000 0.545 60 Y N 1.153 121.497 120.300 0.074 0.000 2.114 60 Y HA -0.064 4.486 4.550 0.000 0.000 0.284 60 Y C 2.732 178.692 175.900 0.100 0.000 1.143 60 Y CA 1.477 59.632 58.100 0.092 0.000 1.135 60 Y CB -0.276 38.248 38.460 0.108 0.000 0.980 60 Y HN 0.093 nan 8.280 nan 0.000 0.499 61 L N -0.426 120.911 121.223 0.190 0.000 2.042 61 L HA -0.295 4.045 4.340 0.000 0.000 0.210 61 L C 2.914 179.776 176.870 -0.014 0.000 1.076 61 L CA 1.762 56.657 54.840 0.091 0.000 0.749 61 L CB -1.138 40.997 42.059 0.126 0.000 0.893 61 L HN 0.231 nan 8.230 nan 0.000 0.432 62 R N -0.648 119.858 120.500 0.010 0.000 2.096 62 R HA -0.216 4.124 4.340 0.000 0.000 0.235 62 R C 2.080 178.347 176.300 -0.055 0.000 1.127 62 R CA 1.821 57.912 56.100 -0.015 0.000 0.968 62 R CB -1.901 28.409 30.300 0.017 0.000 0.861 62 R HN 0.581 nan 8.270 nan 0.000 0.440 63 H N -0.340 118.630 119.070 -0.165 0.000 2.363 63 H HA 0.173 4.729 4.556 0.000 0.000 0.301 63 H C 0.870 176.038 175.328 -0.267 0.000 1.074 63 H CA 0.723 56.640 56.048 -0.217 0.000 1.354 63 H CB -0.133 29.475 29.762 -0.258 0.000 1.397 63 H HN 0.408 nan 8.280 nan 0.000 0.516 67 V N 0.738 120.366 119.914 -0.477 0.000 3.647 67 V HA 0.422 4.543 4.120 0.000 0.000 0.279 67 V C 1.198 176.939 176.094 -0.589 0.000 1.314 67 V CA 1.511 63.511 62.300 -0.500 0.000 1.125 67 V CB -0.099 31.369 31.823 -0.593 0.000 0.907 67 V HN 0.493 nan 8.190 nan 0.000 0.434 68 G N 0.792 109.198 108.800 -0.656 0.000 2.198 68 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 68 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 68 G C 0.133 174.606 174.900 -0.712 0.000 1.042 68 G CA 0.373 45.022 45.100 -0.752 0.000 0.791 68 G HN 0.614 nan 8.290 nan 0.000 0.502 69 H N -0.316 118.409 119.070 -0.573 0.000 2.638 69 H HA 0.324 4.880 4.556 0.000 0.000 0.232 69 H C 1.427 176.598 175.328 -0.261 0.000 1.756 69 H CA -0.758 55.108 56.048 -0.302 0.000 1.234 69 H CB -0.546 29.100 29.762 -0.194 0.000 1.616 69 H HN 0.483 nan 8.280 nan 0.000 0.510 70 F N 0.642 120.620 119.950 0.048 0.000 2.293 70 F HA -0.205 4.323 4.527 0.001 0.000 0.300 70 F C 2.665 178.475 175.800 0.017 0.000 1.086 70 F CA 0.909 58.924 58.000 0.025 0.000 1.375 70 F CB 0.074 39.076 39.000 0.003 0.000 1.045 70 F HN 0.321 nan 8.300 nan 0.000 0.516 71 S N -0.412 115.382 115.700 0.158 0.000 2.419 71 S HA -0.169 4.301 4.470 0.000 0.000 0.233 71 S C 2.067 176.666 174.600 -0.003 0.000 1.016 71 S CA 1.115 59.342 58.200 0.045 0.000 0.974 71 S CB -1.018 62.191 63.200 0.016 0.000 0.786 71 S HN 0.249 nan 8.310 nan 0.000 0.492 72 V N 0.975 120.930 119.914 0.069 0.000 2.594 72 V HA -0.047 4.074 4.120 0.000 0.000 0.253 72 V C 2.097 178.284 176.094 0.155 0.000 1.069 72 V CA 1.346 63.728 62.300 0.137 0.000 1.082 72 V CB -0.658 31.251 31.823 0.144 0.000 0.680 72 V HN 0.473 nan 8.190 nan 0.000 0.469 73 L N 0.060 121.366 121.223 0.138 0.000 2.362 73 L HA -0.073 4.267 4.340 0.000 0.000 0.219 73 L C 2.311 179.227 176.870 0.076 0.000 1.134 73 L CA 1.554 56.510 54.840 0.194 0.000 0.807 73 L CB -1.069 41.145 42.059 0.257 0.000 0.927 73 L HN 0.472 nan 8.230 nan 0.000 0.447 74 E N -1.671 118.484 120.200 -0.074 0.000 2.347 74 E HA -0.152 4.198 4.350 0.000 0.000 0.196 74 E C 1.697 178.167 176.600 -0.216 0.000 1.008 74 E CA 0.321 56.614 56.400 -0.178 0.000 0.852 74 E CB -0.015 29.525 29.700 -0.267 0.000 0.783 74 E HN 0.589 nan 8.360 nan 0.000 0.505 75 H N 0.156 119.201 119.070 -0.042 0.000 2.462 75 H HA 0.117 4.673 4.556 0.000 0.000 0.292 75 H C 0.689 175.949 175.328 -0.114 0.000 1.049 75 H CA 0.861 56.882 56.048 -0.045 0.000 1.334 75 H CB 0.108 29.875 29.762 0.007 0.000 1.404 75 H HN 0.046 nan 8.280 nan 0.000 0.544 76 A N 1.423 124.141 122.820 -0.171 0.000 2.305 76 A HA 0.493 4.813 4.320 0.000 0.000 0.322 76 A C 0.266 177.564 177.584 -0.476 0.000 1.187 76 A CA -0.239 51.545 52.037 -0.423 0.000 0.825 76 A CB 0.787 19.285 19.000 -0.837 0.000 1.164 76 A HN 0.311 nan 8.150 nan 0.000 0.498 77 S N 0.587 116.160 115.700 -0.213 0.000 2.634 77 S HA 0.848 5.318 4.470 0.000 0.000 0.296 77 S C -0.952 173.711 174.600 0.106 0.000 1.104 77 S CA -0.655 57.542 58.200 -0.004 0.000 0.920 77 S CB 1.662 64.876 63.200 0.024 0.000 1.111 77 S HN 1.015 nan 8.310 nan 0.000 0.493 78 V N 1.326 121.398 119.914 0.263 0.000 2.808 78 V HA 0.654 4.774 4.120 0.000 0.000 0.308 78 V C -0.725 175.455 176.094 0.143 0.000 1.099 78 V CA -0.578 61.782 62.300 0.100 0.000 0.920 78 V CB 2.270 34.049 31.823 -0.073 0.000 1.014 78 V HN 1.035 nan 8.190 nan 0.000 0.425 79 S N 3.936 119.582 115.700 -0.090 0.000 2.482 79 S HA 0.819 5.289 4.470 0.000 0.000 0.303 79 S C -0.982 173.474 174.600 -0.240 0.000 1.091 79 S CA -0.387 57.810 58.200 -0.006 0.000 1.057 79 S CB 1.223 64.454 63.200 0.052 0.000 1.031 79 S HN 0.449 nan 8.310 nan 0.000 0.485 80 F N 1.550 121.639 119.950 0.232 0.000 2.522 80 F HA 0.461 4.988 4.527 0.001 0.000 0.324 80 F C -0.444 175.500 175.800 0.240 0.000 1.077 80 F CA -0.995 57.107 58.000 0.170 0.000 0.944 80 F CB 1.082 40.148 39.000 0.110 0.000 1.175 80 F HN 0.519 nan 8.300 nan 0.000 0.468 81 Y N 3.716 124.171 120.300 0.259 0.000 2.335 81 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 81 Y C -0.955 175.035 175.900 0.150 0.000 0.987 81 Y CA -1.653 56.549 58.100 0.170 0.000 1.140 81 Y CB 0.580 39.108 38.460 0.113 0.000 1.173 81 Y HN 0.398 nan 8.280 nan 0.000 0.486 82 I N 6.306 126.771 120.570 -0.175 0.000 2.436 82 I HA 0.447 4.617 4.170 0.000 0.000 0.289 82 I C -0.305 175.582 176.117 -0.383 0.000 1.010 82 I CA -0.522 60.651 61.300 -0.212 0.000 1.098 82 I CB 2.061 40.026 38.000 -0.058 0.000 1.266 82 I HN 0.673 nan 8.210 nan 0.000 0.434 83 T N 0.708 115.067 114.554 -0.325 0.000 2.916 83 T HA 0.680 5.031 4.350 0.000 0.000 0.292 83 T C 0.589 175.204 174.700 -0.142 0.000 1.064 83 T CA -0.253 61.690 62.100 -0.262 0.000 1.011 83 T CB 1.790 70.493 68.868 -0.275 0.000 1.152 83 T HN 1.072 nan 8.240 nan 0.000 0.510 84 G N 0.465 109.205 108.800 -0.100 0.000 2.198 84 G HA2 -0.188 3.773 3.960 0.000 0.000 0.257 84 G HA3 -0.188 3.773 3.960 0.000 0.000 0.257 84 G C -0.161 174.703 174.900 -0.059 0.000 1.042 84 G CA 0.287 45.347 45.100 -0.068 0.000 0.791 84 G HN 1.125 nan 8.290 nan 0.000 0.502 85 I N 1.135 121.668 120.570 -0.062 0.000 2.493 85 I HA 0.645 4.815 4.170 0.000 0.000 0.298 85 I C 0.884 176.980 176.117 -0.036 0.000 0.998 85 I CA -0.370 60.903 61.300 -0.045 0.000 1.137 85 I CB 1.596 39.569 38.000 -0.046 0.000 1.310 85 I HN 0.354 nan 8.210 nan 0.000 0.445 86 S N 6.830 122.515 115.700 -0.025 0.000 2.645 86 S HA 0.375 4.845 4.470 0.000 0.000 0.266 86 S C 1.155 175.747 174.600 -0.014 0.000 1.258 86 S CA -0.553 57.635 58.200 -0.020 0.000 0.990 86 S CB 1.532 64.723 63.200 -0.016 0.000 0.967 86 S HN 0.731 nan 8.310 nan 0.000 0.556 87 R N 0.752 121.246 120.500 -0.009 0.000 2.096 87 R HA -0.080 4.260 4.340 0.000 0.000 0.235 87 R C 2.640 178.961 176.300 0.035 0.000 1.127 87 R CA 1.739 57.842 56.100 0.005 0.000 0.968 87 R CB -1.141 29.164 30.300 0.007 0.000 0.861 87 R HN 0.927 nan 8.270 nan 0.000 0.440 88 S N -0.475 115.240 115.700 0.025 0.000 2.423 88 S HA -0.147 4.323 4.470 0.000 0.000 0.231 88 S C 2.361 176.984 174.600 0.038 0.000 1.014 88 S CA 1.094 59.311 58.200 0.029 0.000 0.965 88 S CB -0.687 62.509 63.200 -0.006 0.000 0.785 88 S HN 0.439 nan 8.310 nan 0.000 0.495 89 C N 2.865 122.179 119.300 0.023 0.000 2.486 89 C HA 0.000 4.460 4.460 0.000 0.000 0.279 89 C C 3.199 178.206 174.990 0.027 0.000 1.302 89 C CA 1.451 60.484 59.018 0.026 0.000 1.720 89 C CB -1.585 26.163 27.740 0.014 0.000 2.030 89 C HN 0.809 nan 8.230 nan 0.000 0.490 90 T N -2.952 111.602 114.554 0.000 0.000 2.867 90 T HA -0.216 4.134 4.350 0.000 0.000 0.268 90 T C 1.657 176.322 174.700 -0.058 0.000 1.057 90 T CA 1.972 64.038 62.100 -0.057 0.000 1.136 90 T CB -0.990 67.824 68.868 -0.090 0.000 0.874 90 T HN 0.808 nan 8.240 nan 0.000 0.466 91 H N 1.211 120.234 119.070 -0.079 0.000 2.387 91 H HA -0.029 4.527 4.556 0.000 0.000 0.299 91 H C 2.347 177.634 175.328 -0.067 0.000 1.099 91 H CA 1.702 57.705 56.048 -0.076 0.000 1.315 91 H CB 0.084 29.814 29.762 -0.053 0.000 1.380 91 H HN 0.546 nan 8.280 nan 0.000 0.513 92 E N -0.150 120.129 120.200 0.132 0.000 2.051 92 E HA -0.129 4.222 4.350 0.000 0.000 0.189 92 E C 2.171 178.821 176.600 0.083 0.000 0.979 92 E CA 0.740 57.193 56.400 0.088 0.000 0.803 92 E CB -0.022 29.724 29.700 0.076 0.000 0.761 92 E HN 0.310 nan 8.360 nan 0.000 0.451 93 L N 2.036 123.306 121.223 0.078 0.000 2.013 93 L HA -0.171 4.169 4.340 0.000 0.000 0.212 93 L C 2.221 179.072 176.870 -0.031 0.000 1.073 93 L CA 1.673 56.570 54.840 0.095 0.000 0.753 93 L CB -0.507 41.532 42.059 -0.035 0.000 0.890 93 L HN 0.226 nan 8.230 nan 0.000 0.432 94 I N -3.697 116.708 120.570 -0.275 0.000 3.334 94 I HA -0.055 4.115 4.170 0.000 0.000 0.282 94 I C 1.836 177.879 176.117 -0.124 0.000 1.313 94 I CA 0.453 61.464 61.300 -0.483 0.000 1.396 94 I CB -0.574 37.026 38.000 -0.667 0.000 1.054 94 I HN 0.118 nan 8.210 nan 0.000 0.495 95 R N 0.896 121.355 120.500 -0.067 0.000 2.237 95 R HA 0.026 4.366 4.340 0.000 0.000 0.219 95 R C 0.253 176.511 176.300 -0.070 0.000 1.080 95 R CA 0.473 56.531 56.100 -0.070 0.000 0.995 95 R CB -0.812 29.424 30.300 -0.107 0.000 0.875 95 R HN 0.558 nan 8.270 nan 0.000 0.462 96 H N 1.044 120.230 119.070 0.193 0.000 3.015 96 H HA 0.133 4.690 4.556 0.000 0.000 0.268 96 H C 0.912 176.461 175.328 0.368 0.000 1.113 96 H CA 0.131 56.379 56.048 0.334 0.000 1.479 96 H CB 0.671 30.672 29.762 0.399 0.000 1.493 96 H HN -0.047 nan 8.280 nan 0.000 0.486 97 R N 1.559 122.209 120.500 0.250 0.000 2.276 97 R HA -0.001 4.340 4.340 0.000 0.000 0.196 97 R C 0.377 176.613 176.300 -0.107 0.000 0.961 97 R CA 0.431 56.557 56.100 0.043 0.000 1.024 97 R CB 0.254 30.476 30.300 -0.130 0.000 0.940 97 R HN 0.601 nan 8.270 nan 0.000 0.480 98 H N -0.761 118.370 119.070 0.100 0.000 2.640 98 H HA 0.178 4.734 4.556 0.000 0.000 0.312 98 H C -0.889 174.151 175.328 -0.481 0.000 1.110 98 H CA -0.293 55.660 56.048 -0.159 0.000 1.098 98 H CB 0.059 29.691 29.762 -0.217 0.000 1.485 98 H HN -0.062 nan 8.280 nan 0.000 0.526 99 F N -0.764 119.067 119.950 -0.198 0.000 2.598 99 F HA 0.482 5.010 4.527 0.001 0.000 0.327 99 F C 0.300 175.726 175.800 -0.624 0.000 1.057 99 F CA -0.992 56.700 58.000 -0.514 0.000 0.957 99 F CB 1.877 40.386 39.000 -0.818 0.000 1.278 99 F HN -0.174 nan 8.300 nan 0.000 0.484 100 S N 0.345 115.789 115.700 -0.426 0.000 2.472 100 S HA 0.680 5.151 4.470 0.000 0.000 0.303 100 S C -1.631 172.704 174.600 -0.441 0.000 1.099 100 S CA -0.632 57.365 58.200 -0.339 0.000 1.077 100 S CB 0.881 64.006 63.200 -0.125 0.000 1.031 100 S HN 0.408 nan 8.310 nan 0.000 0.487 101 Y N 0.251 120.591 120.300 0.066 0.000 2.477 101 Y HA 0.578 5.128 4.550 0.001 0.000 0.347 101 Y C 0.155 176.089 175.900 0.056 0.000 0.981 101 Y CA -0.871 57.263 58.100 0.056 0.000 1.033 101 Y CB 2.126 40.600 38.460 0.024 0.000 1.245 101 Y HN 0.495 nan 8.280 nan 0.000 0.455 102 S N 2.364 118.204 115.700 0.233 0.000 2.779 102 S HA 0.334 4.804 4.470 0.000 0.000 0.293 102 S C -1.242 173.456 174.600 0.164 0.000 1.150 102 S CA -0.819 57.479 58.200 0.164 0.000 1.057 102 S CB 1.381 64.658 63.200 0.128 0.000 1.021 102 S HN 0.635 nan 8.310 nan 0.000 0.485 103 Q N 2.522 122.394 119.800 0.120 0.000 2.365 103 Q HA 0.546 4.887 4.340 0.000 0.000 0.269 103 Q C -0.858 175.190 176.000 0.079 0.000 1.061 103 Q CA -1.066 54.792 55.803 0.091 0.000 0.816 103 Q CB 1.165 29.920 28.738 0.028 0.000 1.325 103 Q HN 0.593 nan 8.270 nan 0.000 0.446 104 L N 2.877 124.152 121.223 0.087 0.000 2.667 104 L HA 0.028 4.369 4.340 0.000 0.000 0.278 104 L C -0.626 176.264 176.870 0.033 0.000 1.217 104 L CA 1.192 56.077 54.840 0.075 0.000 0.935 104 L CB 0.620 42.720 42.059 0.069 0.000 1.193 104 L HN 0.578 nan 8.230 nan 0.000 0.493 105 S N 3.974 119.697 115.700 0.039 0.000 2.457 105 S HA 0.297 4.767 4.470 0.000 0.000 0.289 105 S C 0.756 175.347 174.600 -0.016 0.000 1.163 105 S CA -0.481 57.696 58.200 -0.039 0.000 1.078 105 S CB 0.993 64.113 63.200 -0.134 0.000 0.987 105 S HN 0.845 nan 8.310 nan 0.000 0.482 106 Q N 3.362 123.139 119.800 -0.038 0.000 2.230 106 Q HA -0.013 4.327 4.340 0.000 0.000 0.202 106 Q C 1.949 177.959 176.000 0.017 0.000 0.963 106 Q CA 0.961 56.767 55.803 0.005 0.000 0.866 106 Q CB 0.021 28.765 28.738 0.010 0.000 0.931 106 Q HN 0.694 nan 8.270 nan 0.000 0.452 107 R N -0.445 120.002 120.500 -0.087 0.000 2.096 107 R HA -0.141 4.199 4.340 0.000 0.000 0.235 107 R C 1.279 177.630 176.300 0.084 0.000 1.127 107 R CA 1.238 57.278 56.100 -0.100 0.000 0.968 107 R CB 0.012 30.099 30.300 -0.355 0.000 0.861 107 R HN 0.297 nan 8.270 nan 0.000 0.440 108 Y N -0.828 119.494 120.300 0.037 0.000 2.524 108 Y HA 0.207 4.758 4.550 0.000 0.000 0.270 108 Y C 0.642 176.566 175.900 0.040 0.000 1.094 108 Y CA -0.607 57.513 58.100 0.033 0.000 1.276 108 Y CB 0.510 38.986 38.460 0.026 0.000 1.130 108 Y HN -0.296 nan 8.280 nan 0.000 0.536 109 V N 3.189 123.217 119.914 0.189 0.000 2.370 109 V HA 0.331 4.451 4.120 0.000 0.000 0.283 109 V C -2.314 173.843 176.094 0.105 0.000 1.023 109 V CA -2.470 59.905 62.300 0.125 0.000 0.857 109 V CB 1.311 33.191 31.823 0.095 0.000 0.985 109 V HN -0.101 nan 8.190 nan 0.000 0.443 110 P HA 0.056 nan 4.420 nan 0.000 0.262 110 P C 0.202 177.524 177.300 0.037 0.000 1.182 110 P CA 0.224 63.389 63.100 0.108 0.000 0.761 110 P CB 0.496 32.252 31.700 0.093 0.000 0.795 111 E N 2.352 122.533 120.200 -0.033 0.000 2.437 111 E HA 0.026 4.376 4.350 0.000 0.000 0.195 111 E C 1.757 178.207 176.600 -0.250 0.000 1.029 111 E CA -0.108 56.153 56.400 -0.232 0.000 0.948 111 E CB -0.237 29.152 29.700 -0.518 0.000 1.082 111 E HN 0.378 nan 8.360 nan 0.000 0.456 112 K N 1.155 121.504 120.400 -0.086 0.000 1.977 112 K HA -0.167 4.153 4.320 0.000 0.000 0.218 112 K C 1.205 177.771 176.600 -0.056 0.000 1.051 112 K CA 1.852 58.117 56.287 -0.038 0.000 0.953 112 K CB -0.669 31.846 32.500 0.024 0.000 0.727 112 K HN -0.033 nan 8.250 nan 0.000 0.445 113 D N 0.449 120.826 120.400 -0.038 0.000 3.072 113 D HA 0.170 4.810 4.640 0.000 0.000 0.250 113 D C -0.189 176.084 176.300 -0.044 0.000 1.304 113 D CA 0.242 54.222 54.000 -0.033 0.000 0.861 113 D CB -0.028 40.764 40.800 -0.012 0.000 1.062 113 D HN 0.562 nan 8.370 nan 0.000 0.481 114 S N -0.545 115.111 115.700 -0.075 0.000 2.603 114 S HA 0.503 4.974 4.470 0.000 0.000 0.268 114 S C 0.473 175.037 174.600 -0.060 0.000 1.317 114 S CA -0.771 57.385 58.200 -0.074 0.000 1.012 114 S CB 1.823 64.956 63.200 -0.111 0.000 0.926 114 S HN 0.074 nan 8.310 nan 0.000 0.539 115 R N -0.020 120.451 120.500 -0.049 0.000 2.828 115 R HA 0.741 5.081 4.340 0.000 0.000 0.264 115 R C -0.572 175.703 176.300 -0.042 0.000 1.022 115 R CA -0.944 55.132 56.100 -0.040 0.000 1.021 115 R CB 1.580 31.861 30.300 -0.031 0.000 1.163 115 R HN 0.684 nan 8.270 nan 0.000 0.494 116 V N -1.406 118.485 119.914 -0.038 0.000 2.769 116 V HA 0.668 4.788 4.120 0.000 0.000 0.312 116 V C -0.328 175.748 176.094 -0.031 0.000 1.058 116 V CA -0.945 61.334 62.300 -0.036 0.000 0.952 116 V CB 1.919 33.720 31.823 -0.036 0.000 1.019 116 V HN 0.376 nan 8.190 nan 0.000 0.445 117 V N 2.998 122.895 119.914 -0.029 0.000 2.435 117 V HA 0.410 4.530 4.120 0.000 0.000 0.290 117 V C 0.144 176.224 176.094 -0.023 0.000 1.030 117 V CA -0.588 61.696 62.300 -0.027 0.000 0.881 117 V CB 1.511 33.317 31.823 -0.028 0.000 0.983 117 V HN 0.754 nan 8.190 nan 0.000 0.445 118 V N 7.292 127.194 119.914 -0.021 0.000 2.432 118 V HA 0.240 4.360 4.120 0.000 0.000 0.271 118 V C -2.041 174.043 176.094 -0.017 0.000 1.046 118 V CA -1.605 60.685 62.300 -0.017 0.000 0.945 118 V CB 1.161 32.976 31.823 -0.013 0.000 0.992 118 V HN 0.792 nan 8.190 nan 0.000 0.471 119 P HA 0.112 nan 4.420 nan 0.000 0.261 119 P C -1.992 175.300 177.300 -0.015 0.000 1.183 119 P CA -0.887 62.204 63.100 -0.015 0.000 0.761 119 P CB 0.094 31.786 31.700 -0.013 0.000 0.785 120 P HA -0.163 nan 4.420 nan 0.000 0.217 120 P C 0.982 178.272 177.300 -0.015 0.000 1.148 120 P CA 1.478 64.567 63.100 -0.018 0.000 0.834 120 P CB -0.163 31.524 31.700 -0.022 0.000 0.783 124 D N 0.949 121.347 120.400 -0.004 0.000 2.349 124 D HA -0.046 4.594 4.640 0.000 0.000 0.215 124 D C 0.380 176.680 176.300 -0.000 0.000 1.016 124 D CA 0.356 54.354 54.000 -0.003 0.000 0.870 124 D CB 0.071 40.868 40.800 -0.005 0.000 0.917 124 D HN -0.043 nan 8.370 nan 0.000 0.524 125 D N 0.524 120.925 120.400 0.002 0.000 2.396 125 D HA 0.337 4.977 4.640 0.000 0.000 0.225 125 D C 0.825 177.133 176.300 0.014 0.000 1.121 125 D CA -0.331 53.672 54.000 0.005 0.000 0.853 125 D CB 1.584 42.387 40.800 0.005 0.000 1.043 125 D HN 0.041 nan 8.370 nan 0.000 0.500 126 A N 3.851 126.679 122.820 0.013 0.000 2.015 126 A HA -0.176 4.144 4.320 0.000 0.000 0.219 126 A C 1.756 179.366 177.584 0.042 0.000 1.163 126 A CA 1.241 53.292 52.037 0.024 0.000 0.646 126 A CB -0.069 18.936 19.000 0.009 0.000 0.806 126 A HN 0.610 nan 8.150 nan 0.000 0.448 127 D N 0.035 120.452 120.400 0.028 0.000 2.084 127 D HA -0.104 4.536 4.640 0.000 0.000 0.196 127 D C 1.845 178.185 176.300 0.067 0.000 0.985 127 D CA 1.250 55.273 54.000 0.039 0.000 0.826 127 D CB -0.226 40.583 40.800 0.015 0.000 0.978 127 D HN 0.388 nan 8.370 nan 0.000 0.456 128 L N 0.039 121.287 121.223 0.041 0.000 2.017 128 L HA -0.121 4.219 4.340 0.000 0.000 0.208 128 L C 2.804 179.696 176.870 0.037 0.000 1.073 128 L CA 1.211 56.071 54.840 0.033 0.000 0.745 128 L CB -0.409 41.660 42.059 0.016 0.000 0.894 128 L HN 0.030 nan 8.230 nan 0.000 0.432 129 R N -1.261 119.263 120.500 0.040 0.000 2.105 129 R HA -0.218 4.122 4.340 0.000 0.000 0.239 129 R C 2.337 178.664 176.300 0.045 0.000 1.135 129 R CA 1.425 57.545 56.100 0.033 0.000 0.967 129 R CB -0.743 29.577 30.300 0.034 0.000 0.861 129 R HN 0.489 nan 8.270 nan 0.000 0.442 130 H N 1.073 120.139 119.070 -0.006 0.000 2.353 130 H HA -0.060 4.497 4.556 0.000 0.000 0.300 130 H C 2.087 177.412 175.328 -0.004 0.000 1.090 130 H CA 1.678 57.723 56.048 -0.005 0.000 1.327 130 H CB 0.066 29.826 29.762 -0.004 0.000 1.383 130 H HN 0.132 nan 8.280 nan 0.000 0.508 131 I N 0.406 121.000 120.570 0.040 0.000 2.208 131 I HA -0.296 3.875 4.170 0.000 0.000 0.245 131 I C 2.714 178.800 176.117 -0.053 0.000 1.097 131 I CA 0.750 62.047 61.300 -0.005 0.000 1.363 131 I CB -0.264 37.753 38.000 0.028 0.000 1.051 131 I HN 0.181 nan 8.210 nan 0.000 0.413 132 L N 0.708 121.906 121.223 -0.043 0.000 1.976 132 L HA -0.219 4.121 4.340 0.000 0.000 0.209 132 L C 2.833 179.660 176.870 -0.072 0.000 1.071 132 L CA 2.605 57.418 54.840 -0.045 0.000 0.746 132 L CB -0.872 41.169 42.059 -0.029 0.000 0.890 132 L HN 0.443 nan 8.230 nan 0.000 0.432 133 T N -3.987 110.507 114.554 -0.100 0.000 2.881 133 T HA -0.125 4.225 4.350 0.000 0.000 0.270 133 T C 1.721 176.338 174.700 -0.139 0.000 1.068 133 T CA 1.117 63.151 62.100 -0.110 0.000 1.131 133 T CB -0.426 68.377 68.868 -0.108 0.000 0.871 133 T HN 0.363 nan 8.240 nan 0.000 0.479 134 E N 1.550 121.631 120.200 -0.199 0.000 2.072 134 E HA 0.089 4.439 4.350 0.000 0.000 0.190 134 E C 2.699 179.246 176.600 -0.087 0.000 0.982 134 E CA 1.171 57.470 56.400 -0.170 0.000 0.803 134 E CB -0.619 28.951 29.700 -0.217 0.000 0.755 134 E HN 0.669 nan 8.360 nan 0.000 0.453 135 A N 1.720 124.498 122.820 -0.071 0.000 1.908 135 A HA -0.136 4.184 4.320 0.000 0.000 0.218 135 A C 2.432 179.996 177.584 -0.034 0.000 1.181 135 A CA 2.136 54.149 52.037 -0.040 0.000 0.627 135 A CB -0.600 18.382 19.000 -0.031 0.000 0.818 135 A HN 0.266 nan 8.150 nan 0.000 0.445 136 A N -0.025 122.768 122.820 -0.045 0.000 1.902 136 A HA -0.199 4.121 4.320 0.000 0.000 0.217 136 A C 1.793 179.356 177.584 -0.036 0.000 1.181 136 A CA 1.902 53.914 52.037 -0.040 0.000 0.623 136 A CB -0.584 18.387 19.000 -0.048 0.000 0.818 136 A HN 0.478 nan 8.150 nan 0.000 0.443 137 D N 0.038 120.412 120.400 -0.043 0.000 2.117 137 D HA -0.039 4.601 4.640 0.000 0.000 0.198 137 D C 2.250 178.543 176.300 -0.012 0.000 0.982 137 D CA 1.447 55.429 54.000 -0.031 0.000 0.828 137 D CB -0.450 40.327 40.800 -0.039 0.000 0.967 137 D HN 0.423 nan 8.370 nan 0.000 0.464 138 A N 1.204 124.016 122.820 -0.014 0.000 1.902 138 A HA -0.083 4.237 4.320 0.000 0.000 0.217 138 A C 2.331 179.925 177.584 0.016 0.000 1.181 138 A CA 2.257 54.294 52.037 0.001 0.000 0.623 138 A CB -0.690 18.308 19.000 -0.004 0.000 0.818 138 A HN 0.240 nan 8.150 nan 0.000 0.443 139 A N -0.750 122.078 122.820 0.013 0.000 1.972 139 A HA -0.128 4.192 4.320 0.000 0.000 0.219 139 A C 2.229 179.851 177.584 0.063 0.000 1.169 139 A CA 1.683 53.740 52.037 0.033 0.000 0.635 139 A CB -0.397 18.614 19.000 0.018 0.000 0.810 139 A HN 0.522 nan 8.150 nan 0.000 0.446 140 R N -0.801 119.718 120.500 0.032 0.000 2.119 140 R HA 0.058 4.398 4.340 0.000 0.000 0.222 140 R C 2.284 178.642 176.300 0.097 0.000 1.088 140 R CA 1.042 57.164 56.100 0.037 0.000 0.984 140 R CB -0.263 30.022 30.300 -0.024 0.000 0.884 140 R HN 0.475 nan 8.270 nan 0.000 0.447 141 A N -0.303 122.556 122.820 0.065 0.000 1.898 141 A HA -0.101 4.220 4.320 0.000 0.000 0.216 141 A C 2.033 179.662 177.584 0.075 0.000 1.181 141 A CA 1.820 53.895 52.037 0.063 0.000 0.620 141 A CB -0.735 18.285 19.000 0.034 0.000 0.819 141 A HN 0.351 nan 8.150 nan 0.000 0.442 142 T N -1.303 113.295 114.554 0.073 0.000 2.720 142 T HA -0.216 4.135 4.350 0.000 0.000 0.268 142 T C 1.763 176.513 174.700 0.084 0.000 1.037 142 T CA 1.703 63.841 62.100 0.062 0.000 1.144 142 T CB -0.505 68.395 68.868 0.053 0.000 0.864 142 T HN 0.587 nan 8.240 nan 0.000 0.444 143 Y N 1.848 122.150 120.300 0.004 0.000 2.128 143 Y HA -0.191 4.359 4.550 0.000 0.000 0.284 143 Y C 2.721 178.629 175.900 0.012 0.000 1.154 143 Y CA 1.569 59.675 58.100 0.009 0.000 1.149 143 Y CB -0.405 38.060 38.460 0.010 0.000 0.976 143 Y HN 0.091 nan 8.280 nan 0.000 0.505 144 S N -0.062 115.771 115.700 0.222 0.000 2.382 144 S HA -0.221 4.250 4.470 0.000 0.000 0.228 144 S C 1.919 176.518 174.600 -0.001 0.000 1.027 144 S CA 1.377 59.645 58.200 0.115 0.000 0.991 144 S CB -0.365 62.916 63.200 0.135 0.000 0.823 144 S HN 0.635 nan 8.310 nan 0.000 0.469 145 E N 0.846 121.047 120.200 0.002 0.000 2.047 145 E HA -0.114 4.237 4.350 0.000 0.000 0.191 145 E C 1.984 178.548 176.600 -0.060 0.000 0.987 145 E CA 0.896 57.284 56.400 -0.021 0.000 0.799 145 E CB -0.134 29.562 29.700 -0.006 0.000 0.752 145 E HN 0.416 nan 8.360 nan 0.000 0.449 146 L N 0.537 121.706 121.223 -0.090 0.000 2.046 146 L HA -0.184 4.156 4.340 0.000 0.000 0.208 146 L C 2.672 179.447 176.870 -0.157 0.000 1.077 146 L CA 0.474 55.242 54.840 -0.121 0.000 0.747 146 L CB -0.321 41.660 42.059 -0.131 0.000 0.896 146 L HN 0.264 nan 8.230 nan 0.000 0.432 147 L N -0.059 121.025 121.223 -0.231 0.000 2.046 147 L HA -0.157 4.183 4.340 0.000 0.000 0.208 147 L C 2.624 179.437 176.870 -0.096 0.000 1.077 147 L CA 1.966 56.680 54.840 -0.209 0.000 0.747 147 L CB -0.587 41.297 42.059 -0.291 0.000 0.896 147 L HN 0.154 nan 8.230 nan 0.000 0.432 148 A N -0.604 122.172 122.820 -0.073 0.000 1.877 148 A HA -0.230 4.090 4.320 0.000 0.000 0.216 148 A C 2.313 179.861 177.584 -0.060 0.000 1.186 148 A CA 1.983 53.993 52.037 -0.044 0.000 0.620 148 A CB -0.504 18.479 19.000 -0.028 0.000 0.822 148 A HN 0.485 nan 8.150 nan 0.000 0.443 149 K N -0.439 119.914 120.400 -0.078 0.000 2.057 149 K HA -0.041 4.279 4.320 0.000 0.000 0.207 149 K C 1.846 178.349 176.600 -0.162 0.000 1.049 149 K CA 1.378 57.604 56.287 -0.103 0.000 0.931 149 K CB -0.396 32.047 32.500 -0.095 0.000 0.714 149 K HN 0.431 nan 8.250 nan 0.000 0.440 150 L N 1.041 122.164 121.223 -0.167 0.000 2.083 150 L HA -0.192 4.148 4.340 0.000 0.000 0.209 150 L C 2.230 178.970 176.870 -0.216 0.000 1.083 150 L CA 1.344 56.025 54.840 -0.265 0.000 0.752 150 L CB -0.269 41.743 42.059 -0.079 0.000 0.899 150 L HN 0.195 nan 8.230 nan 0.000 0.433 151 E N -0.195 119.979 120.200 -0.043 0.000 2.110 151 E HA -0.220 4.130 4.350 0.000 0.000 0.193 151 E C 2.254 178.847 176.600 -0.013 0.000 0.988 151 E CA 1.143 57.565 56.400 0.036 0.000 0.804 151 E CB -0.131 29.589 29.700 0.034 0.000 0.745 151 E HN 0.511 nan 8.360 nan 0.000 0.458 152 A N 1.049 123.826 122.820 -0.072 0.000 1.968 152 A HA -0.150 4.171 4.320 0.000 0.000 0.217 152 A C 1.990 179.499 177.584 -0.124 0.000 1.169 152 A CA 1.097 53.091 52.037 -0.073 0.000 0.638 152 A CB -0.198 18.761 19.000 -0.069 0.000 0.812 152 A HN 0.027 nan 8.150 nan 0.000 0.446 153 K N -1.312 118.931 120.400 -0.260 0.000 2.155 153 K HA -0.062 4.258 4.320 0.000 0.000 0.203 153 K C 0.302 176.690 176.600 -0.354 0.000 1.052 153 K CA 1.136 57.190 56.287 -0.388 0.000 0.948 153 K CB -0.142 31.981 32.500 -0.628 0.000 0.728 153 K HN 0.422 nan 8.250 nan 0.000 0.448 154 F N 0.156 120.100 119.950 -0.010 0.000 2.645 154 F HA 0.310 4.837 4.527 0.001 0.000 0.300 154 F C 1.540 177.338 175.800 -0.004 0.000 1.115 154 F CA -0.320 57.676 58.000 -0.006 0.000 1.355 154 F CB -0.144 38.853 39.000 -0.005 0.000 1.026 154 F HN -0.017 nan 8.300 nan 0.000 0.536 155 A N 0.356 123.234 122.820 0.097 0.000 2.131 155 A HA -0.196 4.124 4.320 0.000 0.000 0.220 155 A C 1.784 179.405 177.584 0.062 0.000 1.158 155 A CA 1.812 53.887 52.037 0.063 0.000 0.665 155 A CB -0.738 18.274 19.000 0.021 0.000 0.795 155 A HN 0.466 nan 8.150 nan 0.000 0.460 156 D N -1.094 119.352 120.400 0.077 0.000 2.370 156 D HA 0.066 4.707 4.640 0.000 0.000 0.230 156 D C 0.364 176.704 176.300 0.066 0.000 1.143 156 D CA -0.122 53.915 54.000 0.061 0.000 0.834 156 D CB -0.128 40.703 40.800 0.053 0.000 0.944 156 D HN 0.398 nan 8.370 nan 0.000 0.504 157 Q N 1.376 121.222 119.800 0.078 0.000 2.340 157 Q HA 0.316 4.657 4.340 0.000 0.000 0.259 157 Q C -2.104 173.918 176.000 0.036 0.000 0.964 157 Q CA -1.710 54.123 55.803 0.050 0.000 0.900 157 Q CB 2.092 30.857 28.738 0.043 0.000 1.228 157 Q HN -0.201 nan 8.270 nan 0.000 0.449 158 P HA -0.131 nan 4.420 nan 0.000 0.215 158 P C -0.269 177.040 177.300 0.014 0.000 1.157 158 P CA 0.854 63.964 63.100 0.017 0.000 0.863 158 P CB 0.126 31.833 31.700 0.011 0.000 0.787 159 N N 0.043 118.748 118.700 0.008 0.000 2.427 159 N HA 0.043 4.783 4.740 0.000 0.000 0.269 159 N C 1.025 176.540 175.510 0.008 0.000 1.235 159 N CA 0.246 53.298 53.050 0.003 0.000 0.934 159 N CB 0.758 39.242 38.487 -0.005 0.000 1.121 159 N HN -0.065 nan 8.380 nan 0.000 0.480 160 A N 5.357 128.184 122.820 0.011 0.000 1.929 160 A HA -0.067 4.254 4.320 0.000 0.000 0.216 160 A C 2.244 179.837 177.584 0.016 0.000 1.176 160 A CA 0.659 52.708 52.037 0.018 0.000 0.628 160 A CB -0.231 18.780 19.000 0.018 0.000 0.816 160 A HN 0.805 nan 8.150 nan 0.000 0.444 161 I N -0.741 119.832 120.570 0.004 0.000 2.163 161 I HA -0.258 3.913 4.170 0.000 0.000 0.243 161 I C 2.444 178.562 176.117 0.001 0.000 1.085 161 I CA 1.454 62.753 61.300 -0.002 0.000 1.347 161 I CB -0.160 37.827 38.000 -0.021 0.000 1.044 161 I HN 0.426 nan 8.210 nan 0.000 0.408 162 L N 0.760 121.979 121.223 -0.007 0.000 2.056 162 L HA -0.182 4.158 4.340 0.000 0.000 0.207 162 L C 2.572 179.425 176.870 -0.030 0.000 1.078 162 L CA 1.710 56.539 54.840 -0.018 0.000 0.749 162 L CB -0.786 41.256 42.059 -0.029 0.000 0.901 162 L HN 0.092 nan 8.230 nan 0.000 0.433 163 R N -0.492 120.003 120.500 -0.008 0.000 2.083 163 R HA -0.178 4.162 4.340 0.000 0.000 0.237 163 R C 2.435 178.765 176.300 0.049 0.000 1.137 163 R CA 1.867 57.978 56.100 0.019 0.000 0.951 163 R CB -0.166 30.172 30.300 0.063 0.000 0.851 163 R HN 0.389 nan 8.270 nan 0.000 0.434 164 R N 0.211 120.742 120.500 0.050 0.000 2.081 164 R HA -0.119 4.221 4.340 0.000 0.000 0.235 164 R C 2.457 178.797 176.300 0.066 0.000 1.131 164 R CA 1.347 57.486 56.100 0.066 0.000 0.960 164 R CB -0.285 30.050 30.300 0.059 0.000 0.856 164 R HN 0.194 nan 8.270 nan 0.000 0.436 165 K N 1.269 121.702 120.400 0.055 0.000 2.032 165 K HA -0.218 4.102 4.320 0.000 0.000 0.209 165 K C 2.039 178.648 176.600 0.015 0.000 1.048 165 K CA 1.638 57.968 56.287 0.071 0.000 0.927 165 K CB 0.055 32.615 32.500 0.100 0.000 0.712 165 K HN 0.256 nan 8.250 nan 0.000 0.441 166 Q N -0.334 119.423 119.800 -0.072 0.000 2.096 166 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 166 Q C 2.102 178.076 176.000 -0.045 0.000 0.982 166 Q CA 1.651 57.320 55.803 -0.223 0.000 0.850 166 Q CB -0.174 28.180 28.738 -0.640 0.000 0.901 166 Q HN 0.392 nan 8.270 nan 0.000 0.422 167 A N 1.011 123.909 122.820 0.130 0.000 1.898 167 A HA -0.195 4.126 4.320 0.000 0.000 0.216 167 A C 2.031 179.655 177.584 0.066 0.000 1.181 167 A CA 1.441 53.610 52.037 0.219 0.000 0.620 167 A CB -0.413 18.698 19.000 0.185 0.000 0.819 167 A HN 0.189 nan 8.150 nan 0.000 0.442 168 R N 0.053 120.586 120.500 0.055 0.000 2.062 168 R HA -0.188 4.152 4.340 0.000 0.000 0.231 168 R C 2.622 178.961 176.300 0.064 0.000 1.136 168 R CA 1.786 57.924 56.100 0.062 0.000 0.948 168 R CB -0.382 29.990 30.300 0.119 0.000 0.845 168 R HN 0.823 nan 8.270 nan 0.000 0.430 169 Q N -0.600 119.228 119.800 0.047 0.000 2.181 169 Q HA -0.145 4.195 4.340 0.000 0.000 0.205 169 Q C 1.713 177.734 176.000 0.035 0.000 0.980 169 Q CA 1.676 57.496 55.803 0.029 0.000 0.862 169 Q CB -0.188 28.547 28.738 -0.005 0.000 0.905 169 Q HN 0.357 nan 8.270 nan 0.000 0.429 170 A N 1.392 124.237 122.820 0.043 0.000 1.898 170 A HA 0.231 4.552 4.320 0.000 0.000 0.214 170 A C 2.391 179.981 177.584 0.010 0.000 1.183 170 A CA 1.101 53.166 52.037 0.047 0.000 0.622 170 A CB -0.696 18.366 19.000 0.103 0.000 0.824 170 A HN 0.520 nan 8.150 nan 0.000 0.444 171 A N 0.943 123.728 122.820 -0.058 0.000 2.015 171 A HA -0.144 4.177 4.320 0.000 0.000 0.219 171 A C 2.126 179.716 177.584 0.009 0.000 1.163 171 A CA 1.450 53.371 52.037 -0.193 0.000 0.646 171 A CB -0.606 18.014 19.000 -0.633 0.000 0.806 171 A HN 0.693 nan 8.150 nan 0.000 0.448 172 R N -0.195 120.395 120.500 0.150 0.000 2.261 172 R HA -0.057 4.283 4.340 0.000 0.000 0.236 172 R C 1.811 178.197 176.300 0.144 0.000 1.141 172 R CA 1.410 57.652 56.100 0.237 0.000 1.001 172 R CB -0.680 29.705 30.300 0.142 0.000 0.866 172 R HN 0.308 nan 8.270 nan 0.000 0.468 173 A N 1.866 124.742 122.820 0.093 0.000 2.019 173 A HA 0.008 4.329 4.320 0.000 0.000 0.219 173 A C 1.474 179.097 177.584 0.064 0.000 1.164 173 A CA 1.141 53.215 52.037 0.061 0.000 0.644 173 A CB -0.498 18.526 19.000 0.039 0.000 0.805 173 A HN 0.312 nan 8.150 nan 0.000 0.449 177 N N -0.325 118.372 118.700 -0.004 0.000 2.132 177 N HA -0.162 4.578 4.740 0.000 0.000 0.191 177 N C 1.452 176.956 175.510 -0.009 0.000 1.015 177 N CA 1.456 54.504 53.050 -0.004 0.000 0.864 177 N CB -0.114 38.367 38.487 -0.010 0.000 1.006 177 N HN 0.519 nan 8.380 nan 0.000 0.430 178 A N 0.452 123.263 122.820 -0.015 0.000 2.206 178 A HA 0.024 4.345 4.320 0.000 0.000 0.211 178 A C 0.738 178.307 177.584 -0.026 0.000 1.158 178 A CA 0.373 52.398 52.037 -0.020 0.000 0.761 178 A CB -0.229 18.758 19.000 -0.022 0.000 0.801 178 A HN 0.104 nan 8.150 nan 0.000 0.473 179 T N 1.843 116.380 114.554 -0.027 0.000 2.908 179 T HA 0.058 4.409 4.350 0.000 0.000 0.301 179 T C 0.214 174.894 174.700 -0.034 0.000 1.019 179 T CA 0.083 62.161 62.100 -0.037 0.000 1.152 179 T CB 0.353 69.196 68.868 -0.041 0.000 0.966 179 T HN 0.533 nan 8.240 nan 0.000 0.540 180 E N 1.836 122.013 120.200 -0.039 0.000 2.384 180 E HA 0.157 4.507 4.350 0.000 0.000 0.266 180 E C 0.027 176.606 176.600 -0.036 0.000 1.012 180 E CA 0.077 56.455 56.400 -0.038 0.000 0.901 180 E CB 0.707 30.383 29.700 -0.040 0.000 0.967 180 E HN 0.619 nan 8.360 nan 0.000 0.435 181 T N 3.193 117.724 114.554 -0.037 0.000 2.864 181 T HA 0.624 4.974 4.350 0.000 0.000 0.289 181 T C -1.094 173.579 174.700 -0.045 0.000 1.082 181 T CA -0.664 61.418 62.100 -0.031 0.000 1.009 181 T CB 0.970 69.822 68.868 -0.027 0.000 1.234 181 T HN 0.504 nan 8.240 nan 0.000 0.526 182 R N 0.953 121.438 120.500 -0.024 0.000 2.725 182 R HA 0.796 5.136 4.340 0.000 0.000 0.277 182 R C -1.378 174.949 176.300 0.046 0.000 0.987 182 R CA -0.844 55.223 56.100 -0.054 0.000 0.901 182 R CB 2.257 32.547 30.300 -0.018 0.000 1.207 182 R HN 0.643 nan 8.270 nan 0.000 0.463 183 I N 1.251 121.854 120.570 0.055 0.000 2.743 183 I HA 0.227 4.397 4.170 0.000 0.000 0.292 183 I C -1.447 174.841 176.117 0.285 0.000 1.343 183 I CA -0.905 60.495 61.300 0.166 0.000 1.038 183 I CB 2.221 40.278 38.000 0.095 0.000 1.311 183 I HN 0.319 nan 8.210 nan 0.000 0.426 184 V N 7.450 127.565 119.914 0.334 0.000 2.432 184 V HA 0.407 4.527 4.120 0.000 0.000 0.275 184 V C -0.279 175.984 176.094 0.282 0.000 1.043 184 V CA -0.410 62.087 62.300 0.329 0.000 0.925 184 V CB 1.313 33.279 31.823 0.237 0.000 0.985 184 V HN 0.422 nan 8.190 nan 0.000 0.466 185 V N 4.251 124.350 119.914 0.309 0.000 2.444 185 V HA 0.506 4.627 4.120 0.000 0.000 0.294 185 V C 0.094 176.373 176.094 0.307 0.000 1.022 185 V CA -0.308 62.142 62.300 0.249 0.000 0.850 185 V CB 1.956 33.937 31.823 0.263 0.000 0.992 185 V HN 0.920 nan 8.190 nan 0.000 0.426 186 T N 3.425 118.059 114.554 0.134 0.000 2.807 186 T HA 0.807 5.157 4.350 0.000 0.000 0.279 186 T C 0.166 174.892 174.700 0.043 0.000 0.993 186 T CA -0.474 61.727 62.100 0.170 0.000 0.970 186 T CB 1.770 70.679 68.868 0.069 0.000 0.950 186 T HN 1.045 nan 8.240 nan 0.000 0.441 187 G N 2.178 111.009 108.800 0.052 0.000 2.718 187 G HA2 0.549 4.509 3.960 0.000 0.000 0.295 187 G HA3 0.549 4.509 3.960 0.000 0.000 0.295 187 G C -0.833 174.023 174.900 -0.073 0.000 1.421 187 G CA -1.070 43.760 45.100 -0.451 0.000 0.902 187 G HN 0.751 nan 8.290 nan 0.000 0.501 188 N N -0.773 117.828 118.700 -0.165 0.000 2.347 188 N HA 0.175 4.915 4.740 0.000 0.000 0.253 188 N C 0.717 176.401 175.510 0.291 0.000 1.274 188 N CA -0.493 52.567 53.050 0.016 0.000 0.941 188 N CB 0.595 39.023 38.487 -0.099 0.000 1.200 188 N HN 0.370 nan 8.380 nan 0.000 0.514 189 Y N -1.021 119.445 120.300 0.277 0.000 2.224 189 Y HA -0.045 4.506 4.550 0.000 0.000 0.289 189 Y C 2.534 178.600 175.900 0.277 0.000 1.146 189 Y CA 1.031 59.359 58.100 0.379 0.000 1.182 189 Y CB -0.640 37.941 38.460 0.200 0.000 0.983 189 Y HN 0.644 nan 8.280 nan 0.000 0.524 190 R N 0.178 120.852 120.500 0.290 0.000 2.075 190 R HA -0.121 4.219 4.340 0.000 0.000 0.232 190 R C 2.363 178.745 176.300 0.137 0.000 1.126 190 R CA 1.228 57.430 56.100 0.169 0.000 0.963 190 R CB -0.300 30.036 30.300 0.061 0.000 0.858 190 R HN 0.244 nan 8.270 nan 0.000 0.435 191 A N 0.074 122.879 122.820 -0.025 0.000 1.902 191 A HA -0.169 4.151 4.320 0.000 0.000 0.217 191 A C 1.895 179.542 177.584 0.105 0.000 1.181 191 A CA 1.201 53.102 52.037 -0.227 0.000 0.623 191 A CB -1.000 17.431 19.000 -0.948 0.000 0.818 191 A HN 0.586 nan 8.150 nan 0.000 0.443 192 W N -0.176 121.328 121.300 0.340 0.000 2.338 192 W HA -0.160 4.500 4.660 0.000 0.000 0.304 192 W C 2.693 179.558 176.519 0.577 0.000 1.212 192 W CA 1.438 59.150 57.345 0.612 0.000 1.264 192 W CB -0.135 29.706 29.460 0.635 0.000 1.142 192 W HN 0.253 nan 8.180 nan 0.000 0.512 193 R N -0.943 120.014 120.500 0.762 0.000 2.083 193 R HA -0.214 4.127 4.340 0.000 0.000 0.237 193 R C 2.205 178.790 176.300 0.476 0.000 1.137 193 R CA 1.729 58.194 56.100 0.608 0.000 0.951 193 R CB -1.102 29.477 30.300 0.464 0.000 0.851 193 R HN 0.362 nan 8.270 nan 0.000 0.434 194 H N -0.005 119.257 119.070 0.321 0.000 2.353 194 H HA -0.178 4.378 4.556 0.000 0.000 0.300 194 H C 1.957 177.451 175.328 0.277 0.000 1.090 194 H CA 1.872 58.076 56.048 0.259 0.000 1.327 194 H CB -0.091 29.800 29.762 0.216 0.000 1.383 194 H HN 0.150 nan 8.280 nan 0.000 0.508 195 F N 1.527 121.557 119.950 0.132 0.000 2.065 195 F HA -0.227 4.300 4.527 0.000 0.000 0.298 195 F C 2.451 178.202 175.800 -0.083 0.000 1.112 195 F CA 1.712 59.634 58.000 -0.131 0.000 1.212 195 F CB -0.791 38.185 39.000 -0.039 0.000 0.975 195 F HN 0.091 nan 8.300 nan 0.000 0.476 196 I N 0.417 120.914 120.570 -0.122 0.000 2.163 196 I HA -0.234 3.937 4.170 0.000 0.000 0.243 196 I C 1.984 177.922 176.117 -0.298 0.000 1.085 196 I CA 0.668 61.742 61.300 -0.377 0.000 1.347 196 I CB -1.277 36.420 38.000 -0.505 0.000 1.044 196 I HN 0.253 nan 8.210 nan 0.000 0.408 200 A N 2.446 125.099 122.820 -0.280 0.000 3.019 200 A HA 0.382 4.702 4.320 0.000 0.000 0.262 200 A C 0.429 177.955 177.584 -0.097 0.000 1.509 200 A CA 0.431 52.357 52.037 -0.185 0.000 1.159 200 A CB -0.505 18.370 19.000 -0.208 0.000 1.042 200 A HN 0.244 nan 8.150 nan 0.000 0.641 201 S N -1.104 114.549 115.700 -0.079 0.000 2.634 201 S HA 0.396 4.866 4.470 0.000 0.000 0.296 201 S C 0.634 175.177 174.600 -0.096 0.000 1.104 201 S CA 0.002 58.169 58.200 -0.055 0.000 0.920 201 S CB 1.157 64.369 63.200 0.019 0.000 1.111 201 S HN 0.517 nan 8.310 nan 0.000 0.493 202 E N 0.165 120.253 120.200 -0.187 0.000 2.347 202 E HA -0.147 4.203 4.350 0.000 0.000 0.196 202 E C 0.907 177.380 176.600 -0.212 0.000 1.008 202 E CA 0.846 57.119 56.400 -0.212 0.000 0.852 202 E CB -0.508 29.049 29.700 -0.238 0.000 0.783 202 E HN 0.751 nan 8.360 nan 0.000 0.505 203 H N 1.369 120.427 119.070 -0.018 0.000 2.462 203 H HA 0.195 4.751 4.556 0.000 0.000 0.292 203 H C 1.018 176.334 175.328 -0.020 0.000 1.049 203 H CA 0.897 56.935 56.048 -0.016 0.000 1.334 203 H CB -0.134 29.622 29.762 -0.011 0.000 1.404 203 H HN 0.252 nan 8.280 nan 0.000 0.544 204 A N 1.452 124.311 122.820 0.066 0.000 2.322 204 A HA 0.054 4.374 4.320 0.000 0.000 0.269 204 A C 0.373 177.958 177.584 0.001 0.000 1.094 204 A CA -0.529 51.523 52.037 0.025 0.000 0.807 204 A CB 0.417 19.409 19.000 -0.013 0.000 1.047 204 A HN 0.181 nan 8.150 nan 0.000 0.487 205 D N 0.649 121.051 120.400 0.002 0.000 2.506 205 D HA -0.005 4.635 4.640 0.000 0.000 0.234 205 D C 1.704 177.994 176.300 -0.018 0.000 1.143 205 D CA 0.687 54.683 54.000 -0.006 0.000 0.871 205 D CB 0.966 41.765 40.800 -0.002 0.000 1.190 205 D HN 0.437 nan 8.370 nan 0.000 0.459 206 V N 1.842 121.744 119.914 -0.021 0.000 2.490 206 V HA -0.195 3.925 4.120 0.000 0.000 0.250 206 V C 2.121 178.198 176.094 -0.027 0.000 1.061 206 V CA 1.999 64.282 62.300 -0.028 0.000 1.064 206 V CB -0.692 31.116 31.823 -0.026 0.000 0.670 206 V HN 0.686 nan 8.190 nan 0.000 0.461 207 E N 0.382 120.570 120.200 -0.019 0.000 2.051 207 E HA -0.213 4.137 4.350 0.000 0.000 0.192 207 E C 2.166 178.760 176.600 -0.011 0.000 0.991 207 E CA 1.875 58.265 56.400 -0.016 0.000 0.799 207 E CB -0.198 29.496 29.700 -0.010 0.000 0.748 207 E HN 0.693 nan 8.360 nan 0.000 0.449 208 I N 0.552 121.122 120.570 -0.001 0.000 2.546 208 I HA -0.198 3.973 4.170 0.000 0.000 0.255 208 I C 2.636 178.727 176.117 -0.044 0.000 1.163 208 I CA 0.646 61.956 61.300 0.016 0.000 1.457 208 I CB -0.051 37.980 38.000 0.052 0.000 1.092 208 I HN 0.072 nan 8.210 nan 0.000 0.434 209 R N 0.712 121.173 120.500 -0.066 0.000 2.081 209 R HA -0.228 4.112 4.340 0.000 0.000 0.235 209 R C 2.511 178.756 176.300 -0.093 0.000 1.131 209 R CA 1.656 57.696 56.100 -0.100 0.000 0.960 209 R CB -0.267 29.987 30.300 -0.077 0.000 0.856 209 R HN 0.306 nan 8.270 nan 0.000 0.436 210 R N 0.406 120.868 120.500 -0.065 0.000 2.083 210 R HA -0.177 4.163 4.340 0.000 0.000 0.237 210 R C 2.347 178.607 176.300 -0.067 0.000 1.137 210 R CA 1.649 57.712 56.100 -0.062 0.000 0.951 210 R CB -0.451 29.820 30.300 -0.048 0.000 0.851 210 R HN 0.223 nan 8.270 nan 0.000 0.434 211 L N 0.818 122.016 121.223 -0.042 0.000 1.971 211 L HA -0.158 4.182 4.340 0.000 0.000 0.215 211 L C 2.334 179.194 176.870 -0.017 0.000 1.072 211 L CA 2.404 57.233 54.840 -0.017 0.000 0.758 211 L CB -0.940 41.163 42.059 0.072 0.000 0.889 211 L HN 0.297 nan 8.230 nan 0.000 0.433 212 A N -0.396 122.399 122.820 -0.042 0.000 1.908 212 A HA -0.207 4.114 4.320 0.000 0.000 0.218 212 A C 2.208 179.694 177.584 -0.164 0.000 1.181 212 A CA 2.057 54.006 52.037 -0.147 0.000 0.627 212 A CB -0.847 17.864 19.000 -0.480 0.000 0.818 212 A HN 0.496 nan 8.150 nan 0.000 0.445 213 I N -0.311 120.166 120.570 -0.156 0.000 2.226 213 I HA -0.183 3.987 4.170 0.000 0.000 0.245 213 I C 2.443 178.465 176.117 -0.158 0.000 1.100 213 I CA 1.990 63.201 61.300 -0.148 0.000 1.374 213 I CB -1.189 36.746 38.000 -0.109 0.000 1.057 213 I HN 0.465 nan 8.210 nan 0.000 0.413 214 E N 0.671 120.776 120.200 -0.159 0.000 2.072 214 E HA -0.166 4.185 4.350 0.000 0.000 0.191 214 E C 2.407 178.824 176.600 -0.305 0.000 0.985 214 E CA 1.455 57.739 56.400 -0.193 0.000 0.801 214 E CB -0.218 29.377 29.700 -0.175 0.000 0.750 214 E HN 0.433 nan 8.360 nan 0.000 0.452 215 C N 0.191 119.261 119.300 -0.383 0.000 2.413 215 C HA -0.093 4.367 4.460 0.000 0.000 0.276 215 C C 2.594 177.305 174.990 -0.466 0.000 1.248 215 C CA 0.804 59.448 59.018 -0.624 0.000 1.742 215 C CB -1.217 26.213 27.740 -0.515 0.000 2.017 215 C HN 0.549 nan 8.230 nan 0.000 0.481 216 L N 1.507 122.523 121.223 -0.344 0.000 2.012 216 L HA -0.148 4.193 4.340 0.000 0.000 0.210 216 L C 2.640 179.325 176.870 -0.308 0.000 1.073 216 L CA 1.880 56.498 54.840 -0.371 0.000 0.748 216 L CB -0.710 41.173 42.059 -0.293 0.000 0.891 216 L HN 0.251 nan 8.230 nan 0.000 0.431 217 R N -0.915 119.458 120.500 -0.213 0.000 2.081 217 R HA -0.146 4.194 4.340 0.000 0.000 0.235 217 R C 2.261 178.483 176.300 -0.130 0.000 1.131 217 R CA 1.875 57.892 56.100 -0.139 0.000 0.960 217 R CB -0.374 29.863 30.300 -0.104 0.000 0.856 217 R HN 0.611 nan 8.270 nan 0.000 0.436 218 Q N 0.377 120.088 119.800 -0.149 0.000 2.123 218 Q HA -0.076 4.265 4.340 0.000 0.000 0.199 218 Q C 2.278 178.226 176.000 -0.085 0.000 0.966 218 Q CA 0.989 56.758 55.803 -0.056 0.000 0.845 218 Q CB -0.040 28.736 28.738 0.063 0.000 0.907 218 Q HN 0.336 nan 8.270 nan 0.000 0.439 219 L N 0.457 121.528 121.223 -0.253 0.000 2.046 219 L HA -0.170 4.170 4.340 0.000 0.000 0.208 219 L C 2.484 179.145 176.870 -0.348 0.000 1.077 219 L CA 1.076 55.627 54.840 -0.480 0.000 0.747 219 L CB -0.544 40.794 42.059 -1.202 0.000 0.896 219 L HN 0.187 nan 8.230 nan 0.000 0.432 220 A N -0.295 122.361 122.820 -0.273 0.000 2.067 220 A HA -0.064 4.256 4.320 0.000 0.000 0.219 220 A C 2.471 180.063 177.584 0.014 0.000 1.158 220 A CA 1.474 53.496 52.037 -0.024 0.000 0.661 220 A CB -0.509 18.494 19.000 0.005 0.000 0.801 220 A HN 0.401 nan 8.150 nan 0.000 0.452 221 A N -0.137 122.671 122.820 -0.020 0.000 1.930 221 A HA 0.095 4.416 4.320 0.000 0.000 0.215 221 A C 2.236 179.838 177.584 0.029 0.000 1.176 221 A CA 1.763 53.806 52.037 0.009 0.000 0.632 221 A CB -0.892 18.109 19.000 0.002 0.000 0.819 221 A HN 0.979 nan 8.150 nan 0.000 0.445 222 V N -3.778 116.150 119.914 0.025 0.000 2.535 222 V HA 0.441 4.561 4.120 0.000 0.000 0.246 222 V C 1.350 177.506 176.094 0.103 0.000 1.045 222 V CA 1.049 63.386 62.300 0.061 0.000 1.058 222 V CB -0.771 31.087 31.823 0.058 0.000 0.689 222 V HN 0.701 nan 8.190 nan 0.000 0.461 223 A N 0.961 123.844 122.820 0.105 0.000 3.159 223 A HA 0.667 4.987 4.320 0.000 0.000 0.330 223 A C -1.268 176.410 177.584 0.156 0.000 1.032 223 A CA -1.058 51.047 52.037 0.115 0.000 0.841 223 A CB 0.296 19.273 19.000 -0.038 0.000 1.093 223 A HN 0.349 nan 8.150 nan 0.000 0.478 224 P HA -0.259 nan 4.420 nan 0.000 0.215 224 P C 1.705 179.076 177.300 0.118 0.000 1.157 224 P CA 2.345 65.519 63.100 0.123 0.000 0.874 224 P CB 0.205 31.957 31.700 0.088 0.000 0.790 225 A N -0.497 122.375 122.820 0.087 0.000 1.972 225 A HA -0.124 4.196 4.320 0.000 0.000 0.219 225 A C 2.418 180.014 177.584 0.020 0.000 1.169 225 A CA 1.830 53.906 52.037 0.065 0.000 0.635 225 A CB -1.619 17.427 19.000 0.076 0.000 0.810 225 A HN 0.094 nan 8.150 nan 0.000 0.446 226 V N -2.026 117.860 119.914 -0.048 0.000 2.453 226 V HA -0.134 3.986 4.120 0.000 0.000 0.247 226 V C 1.674 177.540 176.094 -0.380 0.000 1.048 226 V CA 1.568 63.695 62.300 -0.289 0.000 1.049 226 V CB -0.766 30.670 31.823 -0.645 0.000 0.672 226 V HN 0.581 nan 8.190 nan 0.000 0.457 227 F N -0.420 119.567 119.950 0.060 0.000 2.653 227 F HA 0.493 5.021 4.527 0.001 0.000 0.304 227 F C 1.958 177.876 175.800 0.195 0.000 1.092 227 F CA 0.436 58.549 58.000 0.189 0.000 1.279 227 F CB -0.278 38.798 39.000 0.126 0.000 1.044 227 F HN 0.013 nan 8.300 nan 0.000 0.564 228 A N 0.536 123.486 122.820 0.216 0.000 2.015 228 A HA -0.186 4.134 4.320 0.000 0.000 0.219 228 A C 2.089 179.740 177.584 0.112 0.000 1.163 228 A CA 1.860 53.987 52.037 0.151 0.000 0.646 228 A CB -0.601 18.455 19.000 0.093 0.000 0.806 228 A HN 0.454 nan 8.150 nan 0.000 0.448 229 D N -1.002 119.432 120.400 0.056 0.000 2.312 229 D HA -0.081 4.559 4.640 0.000 0.000 0.211 229 D C 0.067 176.304 176.300 -0.105 0.000 0.964 229 D CA 0.138 54.104 54.000 -0.056 0.000 0.877 229 D CB -0.403 40.309 40.800 -0.147 0.000 0.924 229 D HN 0.402 nan 8.370 nan 0.000 0.515 230 F N 1.899 121.904 119.950 0.091 0.000 2.472 230 F HA 0.169 4.696 4.527 0.000 0.000 0.364 230 F C 1.063 176.897 175.800 0.057 0.000 1.090 230 F CA -0.230 57.820 58.000 0.083 0.000 1.188 230 F CB 0.747 39.821 39.000 0.122 0.000 1.105 230 F HN -0.291 nan 8.300 nan 0.000 0.536 231 E N 3.596 123.920 120.200 0.207 0.000 2.134 231 E HA 0.280 4.630 4.350 0.000 0.000 0.278 231 E C -0.732 175.937 176.600 0.115 0.000 0.959 231 E CA -0.578 55.897 56.400 0.125 0.000 0.783 231 E CB 2.348 32.090 29.700 0.070 0.000 1.095 231 E HN 0.229 nan 8.360 nan 0.000 0.399 232 V N 3.359 123.320 119.914 0.079 0.000 2.498 232 V HA 0.224 4.344 4.120 0.000 0.000 0.279 232 V C 0.536 176.646 176.094 0.026 0.000 1.048 232 V CA -0.174 62.152 62.300 0.043 0.000 0.967 232 V CB 1.115 32.949 31.823 0.019 0.000 0.988 232 V HN 0.750 nan 8.190 nan 0.000 0.473 233 T N 0.670 115.232 114.554 0.015 0.000 2.908 233 T HA 0.559 4.909 4.350 0.000 0.000 0.290 233 T C -0.352 174.344 174.700 -0.007 0.000 1.034 233 T CA -0.723 61.380 62.100 0.005 0.000 1.010 233 T CB 1.724 70.595 68.868 0.004 0.000 1.068 233 T HN 0.495 nan 8.240 nan 0.000 0.481 234 T N 3.176 117.725 114.554 -0.009 0.000 2.749 234 T HA 0.493 4.843 4.350 0.000 0.000 0.287 234 T C 0.373 175.062 174.700 -0.017 0.000 0.970 234 T CA -0.707 61.384 62.100 -0.015 0.000 0.980 234 T CB 0.335 69.195 68.868 -0.012 0.000 0.924 234 T HN 0.454 nan 8.240 nan 0.000 0.456 235 L N 1.848 123.058 121.223 -0.023 0.000 2.468 235 L HA 0.389 4.730 4.340 0.000 0.000 0.254 235 L C 2.075 178.933 176.870 -0.021 0.000 1.171 235 L CA -0.832 53.993 54.840 -0.025 0.000 0.809 235 L CB 0.140 42.179 42.059 -0.034 0.000 1.155 235 L HN 0.756 nan 8.230 nan 0.000 0.473 236 A N 0.969 123.777 122.820 -0.020 0.000 1.917 236 A HA -0.231 4.090 4.320 0.000 0.000 0.219 236 A C 1.482 179.056 177.584 -0.016 0.000 1.182 236 A CA 2.050 54.077 52.037 -0.017 0.000 0.633 236 A CB -0.733 18.258 19.000 -0.016 0.000 0.819 236 A HN 0.933 nan 8.150 nan 0.000 0.448 237 D N -2.148 118.240 120.400 -0.019 0.000 2.336 237 D HA 0.287 4.928 4.640 0.000 0.000 0.229 237 D C 1.171 177.459 176.300 -0.019 0.000 1.061 237 D CA 0.930 54.919 54.000 -0.018 0.000 0.875 237 D CB -0.712 40.077 40.800 -0.020 0.000 0.904 237 D HN 0.845 nan 8.370 nan 0.000 0.525 238 G N 0.180 108.968 108.800 -0.019 0.000 2.179 238 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 238 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 238 G C 0.600 175.486 174.900 -0.023 0.000 0.977 238 G CA 0.694 45.782 45.100 -0.019 0.000 0.641 238 G HN 0.803 nan 8.290 nan 0.000 0.533 239 T N -1.262 113.276 114.554 -0.027 0.000 2.813 239 T HA 0.576 4.926 4.350 0.000 0.000 0.297 239 T C -0.010 174.669 174.700 -0.035 0.000 1.036 239 T CA 0.290 62.370 62.100 -0.033 0.000 1.044 239 T CB 1.921 70.767 68.868 -0.037 0.000 0.993 239 T HN 0.428 nan 8.240 nan 0.000 0.535 240 E N -0.104 120.072 120.200 -0.040 0.000 2.212 240 E HA 0.593 4.943 4.350 0.000 0.000 0.268 240 E C -0.520 176.052 176.600 -0.048 0.000 0.902 240 E CA -1.171 55.206 56.400 -0.039 0.000 0.779 240 E CB 2.171 31.848 29.700 -0.039 0.000 1.172 240 E HN 0.714 nan 8.360 nan 0.000 0.409 241 V N -1.402 118.490 119.914 -0.038 0.000 3.074 241 V HA 0.978 5.098 4.120 0.000 0.000 0.314 241 V C -0.907 175.182 176.094 -0.008 0.000 1.117 241 V CA -0.896 61.382 62.300 -0.038 0.000 1.014 241 V CB 1.720 33.518 31.823 -0.041 0.000 1.057 241 V HN 0.735 nan 8.190 nan 0.000 0.438 242 A N 1.494 124.321 122.820 0.011 0.000 2.386 242 A HA 0.947 5.268 4.320 0.000 0.000 0.311 242 A C -0.205 177.498 177.584 0.198 0.000 1.068 242 A CA -0.499 51.599 52.037 0.102 0.000 0.743 242 A CB 1.786 20.823 19.000 0.062 0.000 1.258 242 A HN 1.216 nan 8.150 nan 0.000 0.429 243 T N 0.626 115.321 114.554 0.234 0.000 2.893 243 T HA 0.695 5.045 4.350 0.000 0.000 0.293 243 T C -0.478 174.272 174.700 0.084 0.000 1.027 243 T CA -0.614 61.590 62.100 0.173 0.000 0.988 243 T CB 1.651 70.563 68.868 0.073 0.000 1.043 243 T HN 0.934 nan 8.240 nan 0.000 0.461 244 S N 1.747 117.395 115.700 -0.088 0.000 2.538 244 S HA 0.535 5.005 4.470 0.000 0.000 0.288 244 S C -1.903 172.591 174.600 -0.176 0.000 1.108 244 S CA -1.768 56.244 58.200 -0.314 0.000 0.971 244 S CB 1.545 64.173 63.200 -0.954 0.000 1.041 244 S HN 0.463 nan 8.310 nan 0.000 0.483 245 P HA 0.007 nan 4.420 nan 0.000 0.222 245 P C 0.976 178.237 177.300 -0.064 0.000 1.147 245 P CA 0.791 63.850 63.100 -0.069 0.000 0.790 245 P CB 0.000 31.670 31.700 -0.050 0.000 0.780 246 L N -1.753 119.410 121.223 -0.100 0.000 2.591 246 L HA 0.165 4.505 4.340 0.000 0.000 0.228 246 L C 1.971 178.776 176.870 -0.108 0.000 1.133 246 L CA 0.373 55.188 54.840 -0.042 0.000 0.880 246 L CB -0.869 41.217 42.059 0.044 0.000 1.033 246 L HN -0.052 nan 8.230 nan 0.000 0.450 247 A N 0.250 122.996 122.820 -0.123 0.000 4.191 247 A HA -0.467 3.853 4.320 0.000 0.000 0.361 247 A C 1.068 178.621 177.584 -0.051 0.000 1.622 247 A CA 3.184 55.181 52.037 -0.067 0.000 0.840 247 A CB -2.090 16.898 19.000 -0.020 0.000 1.507 247 A HN 0.863 nan 8.150 nan 0.000 0.562 248 T N 0.000 114.498 114.554 -0.094 0.000 3.816 248 T HA 0.000 4.350 4.350 0.000 0.000 0.228 248 T CA 0.000 62.049 62.100 -0.085 0.000 1.349 248 T CB 0.000 68.748 68.868 -0.200 0.000 0.612 248 T HN 0.000 nan 8.240 nan 0.000 0.658