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 3a15_1_D DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ DATA SEQUENCE VVMGYLGVQF RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY DATA SEQUENCE ENLIVVGYWK DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE DATA SEQUENCE QFETLYAFQE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS DATA SEQUENCE GELRVIAGDP AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP DATA SEQUENCE TLQSGMDFLR DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE DATA SEQUENCE RWSESHPTHL RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG DATA SEQUENCE TGMLRDAVTI AE 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.528 174.600 -0.120 0.000 1.055 -9 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 -9 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 -8 S N 0.888 116.517 115.700 -0.119 0.000 2.584 -8 S HA 0.514 4.984 4.470 0.000 0.000 0.270 -8 S C 0.845 175.335 174.600 -0.183 0.000 1.346 -8 S CA -0.102 57.930 58.200 -0.281 0.000 1.018 -8 S CB 0.327 63.480 63.200 -0.078 0.000 0.899 -8 S HN 0.912 nan 8.310 nan 0.000 0.542 -7 G N -0.143 108.542 108.800 -0.192 0.000 2.535 -7 G HA2 0.347 4.307 3.960 0.000 0.000 0.282 -7 G HA3 0.347 4.307 3.960 0.000 0.000 0.282 -7 G C 0.807 175.666 174.900 -0.068 0.000 1.350 -7 G CA -0.597 44.436 45.100 -0.111 0.000 1.039 -7 G HN 0.578 nan 8.290 nan 0.000 0.509 -6 L N -0.908 120.286 121.223 -0.048 0.000 2.079 -6 L HA 0.048 4.388 4.340 0.000 0.000 0.210 -6 L C 1.114 177.970 176.870 -0.024 0.000 1.081 -6 L CA 1.498 56.321 54.840 -0.028 0.000 0.752 -6 L CB -0.076 41.970 42.059 -0.022 0.000 0.896 -6 L HN 0.109 nan 8.230 nan 0.000 0.433 -5 V N 1.556 121.449 119.914 -0.034 0.000 2.257 -5 V HA 0.340 4.460 4.120 0.000 0.000 0.269 -5 V C -2.094 173.974 176.094 -0.044 0.000 1.040 -5 V CA -1.548 60.734 62.300 -0.029 0.000 0.813 -5 V CB 0.124 31.930 31.823 -0.028 0.000 1.065 -5 V HN 0.188 nan 8.190 nan 0.000 0.457 -4 P HA 0.262 nan 4.420 nan 0.000 0.266 -4 P C -0.177 177.110 177.300 -0.022 0.000 1.195 -4 P CA 0.065 63.151 63.100 -0.024 0.000 0.768 -4 P CB 0.494 32.207 31.700 0.022 0.000 0.838 -3 R N 1.110 121.606 120.500 -0.007 0.000 2.869 -3 R HA 0.748 5.088 4.340 0.000 0.000 0.263 -3 R C 0.463 176.792 176.300 0.048 0.000 1.066 -3 R CA -0.563 55.524 56.100 -0.021 0.000 0.960 -3 R CB 0.287 30.552 30.300 -0.059 0.000 1.221 -3 R HN 0.552 nan 8.270 nan 0.000 0.474 -2 G N 0.758 109.553 108.800 -0.009 0.000 2.614 -2 G HA2 -0.451 3.509 3.960 0.000 0.000 0.303 -2 G HA3 -0.451 3.509 3.960 0.000 0.000 0.303 -2 G C 0.808 175.729 174.900 0.034 0.000 1.270 -2 G CA 1.074 46.187 45.100 0.020 0.000 0.988 -2 G HN 1.189 nan 8.290 nan 0.000 0.551 -1 S N -0.501 115.197 115.700 -0.003 0.000 2.547 -1 S HA -0.032 4.438 4.470 0.000 0.000 0.235 -1 S C 1.566 176.066 174.600 -0.166 0.000 0.980 -1 S CA 1.702 59.843 58.200 -0.098 0.000 0.941 -1 S CB -0.379 62.722 63.200 -0.166 0.000 0.763 -1 S HN 0.719 nan 8.310 nan 0.000 0.532 0 H N 0.429 119.491 119.070 -0.014 0.000 2.551 0 H HA 0.308 4.865 4.556 0.000 0.000 0.266 0 H C 0.676 175.997 175.328 -0.013 0.000 0.964 0 H CA 0.304 56.344 56.048 -0.013 0.000 1.180 0 H CB -0.050 29.702 29.762 -0.016 0.000 1.408 0 H HN 0.477 nan 8.280 nan 0.000 0.563 1 M N 1.229 120.877 119.600 0.080 0.000 2.226 1 M HA 0.033 4.513 4.480 0.000 0.000 0.324 1 M C 0.711 177.024 176.300 0.022 0.000 1.112 1 M CA 0.382 55.703 55.300 0.036 0.000 1.176 1 M CB 0.969 33.573 32.600 0.007 0.000 1.430 1 M HN 0.074 nan 8.290 nan 0.000 0.462 2 E N 0.627 120.837 120.200 0.017 0.000 2.404 2 E HA 0.088 4.438 4.350 0.000 0.000 0.261 2 E C -0.588 176.017 176.600 0.008 0.000 1.074 2 E CA -0.082 56.326 56.400 0.014 0.000 0.917 2 E CB 0.940 30.652 29.700 0.021 0.000 0.965 2 E HN 0.510 nan 8.360 nan 0.000 0.433 3 S N 0.552 116.254 115.700 0.004 0.000 2.578 3 S HA 0.384 4.854 4.470 0.000 0.000 0.283 3 S C 0.742 175.335 174.600 -0.012 0.000 1.195 3 S CA -0.087 58.111 58.200 -0.002 0.000 1.050 3 S CB 1.512 64.705 63.200 -0.012 0.000 1.012 3 S HN 0.564 nan 8.310 nan 0.000 0.511 4 A N 4.369 127.177 122.820 -0.020 0.000 2.019 4 A HA 0.159 4.479 4.320 0.000 0.000 0.219 4 A C 0.812 178.355 177.584 -0.069 0.000 1.164 4 A CA 0.841 52.852 52.037 -0.043 0.000 0.644 4 A CB -0.699 18.267 19.000 -0.057 0.000 0.805 4 A HN 0.812 nan 8.150 nan 0.000 0.449 5 I N 0.990 121.518 120.570 -0.069 0.000 2.396 5 I HA 0.272 4.442 4.170 0.000 0.000 0.289 5 I C 1.170 177.233 176.117 -0.090 0.000 1.056 5 I CA -0.414 60.826 61.300 -0.100 0.000 1.365 5 I CB 0.911 38.856 38.000 -0.092 0.000 1.407 5 I HN 0.222 nan 8.210 nan 0.000 0.509 6 G N 4.260 112.989 108.800 -0.117 0.000 2.484 6 G HA2 -0.052 3.908 3.960 0.000 0.000 0.235 6 G HA3 -0.052 3.908 3.960 0.000 0.000 0.235 6 G C 0.783 175.632 174.900 -0.085 0.000 1.282 6 G CA -0.270 44.788 45.100 -0.069 0.000 0.857 6 G HN 0.867 nan 8.290 nan 0.000 0.571 7 E N 0.590 120.801 120.200 0.017 0.000 2.097 7 E HA -0.281 4.069 4.350 0.000 0.000 0.196 7 E C 1.998 178.610 176.600 0.020 0.000 1.000 7 E CA 1.599 58.012 56.400 0.022 0.000 0.804 7 E CB -0.110 29.621 29.700 0.053 0.000 0.740 7 E HN 0.817 nan 8.360 nan 0.000 0.454 8 H N -0.286 118.776 119.070 -0.012 0.000 2.524 8 H HA -0.040 4.516 4.556 0.000 0.000 0.282 8 H C 1.662 176.984 175.328 -0.010 0.000 1.016 8 H CA 0.737 56.780 56.048 -0.008 0.000 1.270 8 H CB -0.151 29.609 29.762 -0.003 0.000 1.394 8 H HN 0.260 nan 8.280 nan 0.000 0.568 9 L N 0.632 121.551 121.223 -0.507 0.000 2.640 9 L HA 0.164 4.504 4.340 0.000 0.000 0.230 9 L C 0.588 177.352 176.870 -0.178 0.000 1.123 9 L CA -0.095 54.524 54.840 -0.369 0.000 0.900 9 L CB 0.168 41.950 42.059 -0.461 0.000 1.146 9 L HN 0.066 nan 8.230 nan 0.000 0.484 10 Q N 0.730 120.453 119.800 -0.129 0.000 2.352 10 Q HA 0.330 4.670 4.340 0.000 0.000 0.260 10 Q C -0.418 175.549 176.000 -0.055 0.000 0.976 10 Q CA -0.048 55.709 55.803 -0.078 0.000 0.881 10 Q CB 1.626 30.331 28.738 -0.055 0.000 1.235 10 Q HN 0.442 nan 8.270 nan 0.000 0.419 11 C N -0.027 119.244 119.300 -0.049 0.000 3.321 11 C HA 0.621 5.081 4.460 0.000 0.000 0.329 11 C C -2.802 172.166 174.990 -0.038 0.000 1.394 11 C CA -2.170 56.826 59.018 -0.037 0.000 1.291 11 C CB 0.687 28.406 27.740 -0.035 0.000 1.606 11 C HN 0.641 nan 8.230 nan 0.000 0.463 12 P HA 0.120 nan 4.420 nan 0.000 0.258 12 P C -0.531 176.742 177.300 -0.044 0.000 1.187 12 P CA 0.770 63.850 63.100 -0.033 0.000 0.767 12 P CB 0.199 31.884 31.700 -0.026 0.000 0.770 13 R N 2.274 122.744 120.500 -0.050 0.000 2.288 13 R HA 0.100 4.440 4.340 0.000 0.000 0.330 13 R C 1.492 177.751 176.300 -0.068 0.000 1.069 13 R CA 0.164 56.223 56.100 -0.067 0.000 0.941 13 R CB 0.099 30.359 30.300 -0.066 0.000 0.998 13 R HN 0.536 nan 8.270 nan 0.000 0.452 14 T N 0.061 114.566 114.554 -0.081 0.000 3.081 14 T HA 0.115 4.465 4.350 0.000 0.000 0.255 14 T C 0.794 175.432 174.700 -0.104 0.000 1.113 14 T CA 0.285 62.341 62.100 -0.073 0.000 1.082 14 T CB 0.229 69.061 68.868 -0.060 0.000 0.939 14 T HN 0.315 nan 8.240 nan 0.000 0.506 15 L N 3.409 124.531 121.223 -0.169 0.000 2.337 15 L HA 0.411 4.751 4.340 0.000 0.000 0.269 15 L C 0.398 177.164 176.870 -0.174 0.000 1.018 15 L CA -0.920 53.773 54.840 -0.245 0.000 0.876 15 L CB 1.263 43.007 42.059 -0.525 0.000 1.236 15 L HN 0.227 nan 8.230 nan 0.000 0.436 16 T N -0.341 114.153 114.554 -0.099 0.000 2.813 16 T HA 0.373 4.723 4.350 0.000 0.000 0.297 16 T C 0.573 175.243 174.700 -0.051 0.000 1.036 16 T CA -0.668 61.395 62.100 -0.063 0.000 1.044 16 T CB 1.074 69.920 68.868 -0.036 0.000 0.993 16 T HN 0.427 nan 8.240 nan 0.000 0.535 17 R N 0.348 120.824 120.500 -0.039 0.000 2.726 17 R HA 0.275 4.615 4.340 0.000 0.000 0.272 17 R C 1.719 177.992 176.300 -0.045 0.000 1.097 17 R CA -0.533 55.552 56.100 -0.025 0.000 1.198 17 R CB 0.380 30.663 30.300 -0.028 0.000 1.114 17 R HN 0.853 nan 8.270 nan 0.000 0.550 18 R N -0.538 119.923 120.500 -0.064 0.000 2.362 18 R HA 0.117 4.457 4.340 0.000 0.000 0.227 18 R C -0.065 176.084 176.300 -0.253 0.000 0.905 18 R CA -0.102 55.935 56.100 -0.104 0.000 1.067 18 R CB 0.153 30.439 30.300 -0.023 0.000 1.078 18 R HN 0.324 nan 8.270 nan 0.000 0.516 19 V N -1.452 118.246 119.914 -0.361 0.000 2.628 19 V HA 0.647 4.767 4.120 0.000 0.000 0.306 19 V C -2.606 173.373 176.094 -0.191 0.000 1.045 19 V CA -2.931 59.114 62.300 -0.425 0.000 0.905 19 V CB 1.510 32.781 31.823 -0.919 0.000 0.997 19 V HN -0.064 nan 8.190 nan 0.000 0.436 20 P HA 0.229 nan 4.420 nan 0.000 0.271 20 P C 0.303 177.600 177.300 -0.006 0.000 1.244 20 P CA -0.046 63.031 63.100 -0.039 0.000 0.793 20 P CB 0.532 32.223 31.700 -0.015 0.000 0.984 21 D N -0.681 119.716 120.400 -0.005 0.000 2.218 21 D HA -0.140 4.500 4.640 0.000 0.000 0.204 21 D C 1.412 177.726 176.300 0.022 0.000 0.976 21 D CA 1.657 55.658 54.000 0.002 0.000 0.853 21 D CB -0.266 40.526 40.800 -0.014 0.000 0.939 21 D HN 0.472 nan 8.370 nan 0.000 0.481 22 T N -2.544 112.025 114.554 0.024 0.000 3.072 22 T HA -0.157 4.193 4.350 0.000 0.000 0.266 22 T C 0.988 175.695 174.700 0.013 0.000 1.127 22 T CA -0.162 61.948 62.100 0.017 0.000 1.107 22 T CB -0.789 68.082 68.868 0.005 0.000 0.910 22 T HN 0.183 nan 8.240 nan 0.000 0.513 23 Y N 3.270 123.526 120.300 -0.073 0.000 2.881 23 Y HA 0.223 4.773 4.550 0.000 0.000 0.335 23 Y C -0.346 175.504 175.900 -0.082 0.000 1.263 23 Y CA 0.314 58.356 58.100 -0.097 0.000 1.572 23 Y CB -0.013 38.358 38.460 -0.148 0.000 1.237 23 Y HN 0.053 nan 8.280 nan 0.000 0.568 24 T N 9.207 123.186 114.554 -0.958 0.000 2.949 24 T HA 0.293 4.644 4.350 0.000 0.000 0.300 24 T C -2.728 171.364 174.700 -1.013 0.000 0.988 24 T CA -1.283 60.358 62.100 -0.764 0.000 0.993 24 T CB 1.425 70.076 68.868 -0.363 0.000 0.984 24 T HN 0.426 nan 8.240 nan 0.000 0.442 25 P HA 0.237 nan 4.420 nan 0.000 0.272 25 P C -1.852 175.125 177.300 -0.540 0.000 1.223 25 P CA -1.243 61.396 63.100 -0.769 0.000 0.784 25 P CB 0.529 31.679 31.700 -0.917 0.000 0.923 26 P HA 0.048 nan 4.420 nan 0.000 0.231 26 P C -0.128 177.084 177.300 -0.147 0.000 1.168 26 P CA 0.878 63.822 63.100 -0.259 0.000 0.779 26 P CB 0.034 31.667 31.700 -0.112 0.000 0.844 27 F N -1.296 118.565 119.950 -0.148 0.000 2.626 27 F HA 0.790 5.317 4.527 0.000 0.000 0.311 27 F C -3.200 172.566 175.800 -0.057 0.000 1.088 27 F CA -3.548 54.388 58.000 -0.106 0.000 0.949 27 F CB 0.191 39.107 39.000 -0.141 0.000 1.322 27 F HN -0.382 nan 8.300 nan 0.000 0.461 28 P HA 0.381 nan 4.420 nan 0.000 0.284 28 P C -1.103 175.843 177.300 -0.590 0.000 1.253 28 P CA -0.155 62.714 63.100 -0.384 0.000 0.800 28 P CB 1.648 33.021 31.700 -0.545 0.000 0.961 29 M N 1.875 120.882 119.600 -0.987 0.000 2.575 29 M HA 0.465 4.945 4.480 0.000 0.000 0.284 29 M C -0.871 174.931 176.300 -0.829 0.000 1.253 29 M CA -0.295 54.510 55.300 -0.825 0.000 0.861 29 M CB 2.624 34.619 32.600 -1.007 0.000 1.733 29 M HN 0.472 nan 8.290 nan 0.000 0.462 30 W N 1.146 122.354 121.300 -0.153 0.000 2.975 30 W HA 0.775 5.435 4.660 0.000 0.000 0.342 30 W C -0.655 175.855 176.519 -0.014 0.000 1.168 30 W CA -0.795 56.506 57.345 -0.073 0.000 1.141 30 W CB 1.659 31.083 29.460 -0.060 0.000 1.445 30 W HN 0.538 nan 8.180 nan 0.000 0.560 31 V N -0.932 119.131 119.914 0.247 0.000 3.102 31 V HA 0.924 5.044 4.120 0.000 0.000 0.312 31 V C -0.009 176.210 176.094 0.208 0.000 1.135 31 V CA -0.936 61.490 62.300 0.210 0.000 1.022 31 V CB 1.041 32.889 31.823 0.041 0.000 1.056 31 V HN 0.628 nan 8.190 nan 0.000 0.436 32 G N 1.822 110.776 108.800 0.257 0.000 2.398 32 G HA2 0.511 4.471 3.960 0.000 0.000 0.246 32 G HA3 0.511 4.471 3.960 0.000 0.000 0.246 32 G C -0.233 174.707 174.900 0.066 0.000 1.289 32 G CA -0.492 44.684 45.100 0.127 0.000 0.869 32 G HN 0.707 nan 8.290 nan 0.000 0.543 33 R N 0.344 120.865 120.500 0.036 0.000 2.637 33 R HA 0.762 5.102 4.340 0.000 0.000 0.291 33 R C -0.425 175.901 176.300 0.043 0.000 0.963 33 R CA -0.633 55.488 56.100 0.036 0.000 0.901 33 R CB 1.963 32.279 30.300 0.027 0.000 1.160 33 R HN 0.732 nan 8.270 nan 0.000 0.457 34 A N 1.727 124.590 122.820 0.071 0.000 2.547 34 A HA 0.432 4.752 4.320 0.000 0.000 0.297 34 A C -0.917 176.709 177.584 0.069 0.000 1.056 34 A CA -0.902 51.176 52.037 0.068 0.000 0.688 34 A CB 1.347 20.408 19.000 0.101 0.000 1.282 34 A HN 0.715 nan 8.150 nan 0.000 0.400 35 D N 0.403 120.778 120.400 -0.042 0.000 2.376 35 D HA 0.227 4.867 4.640 0.000 0.000 0.268 35 D C 0.590 176.625 176.300 -0.442 0.000 1.252 35 D CA 0.365 54.225 54.000 -0.234 0.000 1.041 35 D CB 0.143 40.844 40.800 -0.165 0.000 1.109 35 D HN 0.468 nan 8.370 nan 0.000 0.552 36 D N -1.467 118.550 120.400 -0.637 0.000 2.350 36 D HA -0.049 4.591 4.640 0.000 0.000 0.216 36 D C 1.681 177.905 176.300 -0.126 0.000 0.968 36 D CA 1.073 54.799 54.000 -0.457 0.000 0.894 36 D CB -0.595 40.017 40.800 -0.313 0.000 0.909 36 D HN 0.408 nan 8.370 nan 0.000 0.520 37 A N 0.034 122.797 122.820 -0.096 0.000 1.969 37 A HA 0.041 4.361 4.320 0.000 0.000 0.218 37 A C 1.207 178.803 177.584 0.019 0.000 1.169 37 A CA 0.212 52.234 52.037 -0.025 0.000 0.635 37 A CB -0.542 18.443 19.000 -0.024 0.000 0.810 37 A HN 0.304 nan 8.150 nan 0.000 0.445 38 L N 0.772 122.017 121.223 0.036 0.000 2.385 38 L HA 0.225 4.565 4.340 0.000 0.000 0.285 38 L C 0.833 177.789 176.870 0.143 0.000 1.125 38 L CA 0.344 55.243 54.840 0.099 0.000 0.890 38 L CB 0.513 42.650 42.059 0.131 0.000 1.251 38 L HN 0.394 nan 8.230 nan 0.000 0.445 39 Q N 2.294 122.172 119.800 0.130 0.000 2.390 39 Q HA 0.201 4.541 4.340 0.000 0.000 0.216 39 Q C -0.028 176.073 176.000 0.168 0.000 0.916 39 Q CA 0.402 56.290 55.803 0.141 0.000 0.911 39 Q CB 0.566 29.365 28.738 0.101 0.000 1.035 39 Q HN 0.674 nan 8.270 nan 0.000 0.541 40 Q N 0.769 120.662 119.800 0.155 0.000 2.313 40 Q HA 0.350 4.690 4.340 0.000 0.000 0.255 40 Q C -1.477 174.598 176.000 0.125 0.000 0.944 40 Q CA -0.562 55.338 55.803 0.162 0.000 0.881 40 Q CB 1.995 30.806 28.738 0.121 0.000 1.375 40 Q HN 0.115 nan 8.270 nan 0.000 0.422 41 V N 0.499 120.488 119.914 0.125 0.000 2.997 41 V HA 0.824 4.944 4.120 0.000 0.000 0.311 41 V C -0.429 175.702 176.094 0.060 0.000 1.066 41 V CA -0.484 61.860 62.300 0.074 0.000 1.039 41 V CB 1.723 33.536 31.823 -0.016 0.000 1.081 41 V HN 0.477 nan 8.190 nan 0.000 0.467 42 V N 3.557 123.524 119.914 0.088 0.000 2.487 42 V HA 0.502 4.622 4.120 0.000 0.000 0.298 42 V C -0.137 176.018 176.094 0.102 0.000 1.028 42 V CA -0.382 61.943 62.300 0.041 0.000 0.860 42 V CB 1.481 33.241 31.823 -0.105 0.000 0.991 42 V HN 0.939 nan 8.190 nan 0.000 0.427 43 M N 4.269 123.869 119.600 0.001 0.000 2.047 43 M HA 0.533 5.013 4.480 0.000 0.000 0.342 43 M C 0.445 176.674 176.300 -0.119 0.000 1.058 43 M CA -0.056 55.145 55.300 -0.165 0.000 0.991 43 M CB 1.470 34.069 32.600 -0.003 0.000 1.474 43 M HN 0.744 nan 8.290 nan 0.000 0.419 44 G N 3.070 111.780 108.800 -0.151 0.000 2.468 44 G HA2 0.513 4.473 3.960 0.000 0.000 0.320 44 G HA3 0.513 4.473 3.960 0.000 0.000 0.320 44 G C -1.428 173.431 174.900 -0.069 0.000 1.137 44 G CA -0.252 44.847 45.100 -0.002 0.000 0.984 44 G HN 0.564 nan 8.290 nan 0.000 0.462 45 Y N 2.559 122.908 120.300 0.082 0.000 2.404 45 Y HA 0.396 4.946 4.550 0.000 0.000 0.344 45 Y C -0.143 175.831 175.900 0.124 0.000 0.970 45 Y CA -0.878 57.314 58.100 0.152 0.000 1.180 45 Y CB 1.537 40.157 38.460 0.267 0.000 1.138 45 Y HN 0.185 nan 8.280 nan 0.000 0.510 46 L N 3.621 124.950 121.223 0.178 0.000 2.305 46 L HA 0.694 5.035 4.340 0.000 0.000 0.284 46 L C 0.477 177.266 176.870 -0.135 0.000 1.013 46 L CA -0.735 54.122 54.840 0.029 0.000 0.819 46 L CB 1.411 43.518 42.059 0.080 0.000 1.227 46 L HN 0.708 nan 8.230 nan 0.000 0.417 47 G N 2.312 110.759 108.800 -0.588 0.000 2.481 47 G HA2 0.689 4.649 3.960 0.000 0.000 0.315 47 G HA3 0.689 4.649 3.960 0.000 0.000 0.315 47 G C -1.543 173.122 174.900 -0.392 0.000 1.231 47 G CA -0.467 44.070 45.100 -0.938 0.000 0.968 47 G HN 0.277 nan 8.290 nan 0.000 0.482 48 V N 0.947 120.824 119.914 -0.062 0.000 2.531 48 V HA 0.511 4.631 4.120 0.000 0.000 0.301 48 V C -0.230 175.978 176.094 0.190 0.000 1.034 48 V CA -0.683 61.680 62.300 0.105 0.000 0.865 48 V CB 1.530 33.477 31.823 0.206 0.000 0.995 48 V HN 0.842 nan 8.190 nan 0.000 0.424 49 Q N 4.399 124.299 119.800 0.166 0.000 2.337 49 Q HA 0.784 5.124 4.340 0.000 0.000 0.266 49 Q C -1.677 174.511 176.000 0.313 0.000 1.023 49 Q CA -0.581 55.371 55.803 0.249 0.000 0.829 49 Q CB 2.253 31.145 28.738 0.258 0.000 1.306 49 Q HN 0.736 nan 8.270 nan 0.000 0.449 50 F N 0.953 120.999 119.950 0.159 0.000 2.686 50 F HA 0.610 5.137 4.527 0.000 0.000 0.311 50 F C -0.456 175.406 175.800 0.103 0.000 1.128 50 F CA -1.057 57.020 58.000 0.128 0.000 0.946 50 F CB 1.323 40.351 39.000 0.048 0.000 1.336 50 F HN 0.524 nan 8.300 nan 0.000 0.457 51 R N -0.016 120.510 120.500 0.043 0.000 2.225 51 R HA 0.319 4.659 4.340 0.000 0.000 0.194 51 R C -0.794 175.457 176.300 -0.081 0.000 0.949 51 R CA 0.647 56.562 56.100 -0.310 0.000 1.088 51 R CB 0.038 29.978 30.300 -0.601 0.000 1.106 51 R HN 0.718 nan 8.270 nan 0.000 0.566 52 D N 0.627 121.097 120.400 0.118 0.000 2.193 52 D HA 0.040 4.680 4.640 0.000 0.000 0.249 52 D C 0.396 176.826 176.300 0.217 0.000 1.034 52 D CA -0.211 53.857 54.000 0.114 0.000 0.902 52 D CB 1.704 42.541 40.800 0.063 0.000 1.182 52 D HN 0.031 nan 8.370 nan 0.000 0.436 53 E N 1.109 121.390 120.200 0.134 0.000 2.118 53 E HA -0.216 4.134 4.350 0.000 0.000 0.195 53 E C 1.041 177.674 176.600 0.056 0.000 0.992 53 E CA 1.490 57.963 56.400 0.122 0.000 0.804 53 E CB 0.010 29.752 29.700 0.070 0.000 0.741 53 E HN 0.490 nan 8.360 nan 0.000 0.458 54 D N -0.451 119.970 120.400 0.034 0.000 2.371 54 D HA -0.145 4.495 4.640 0.000 0.000 0.221 54 D C 1.228 177.505 176.300 -0.039 0.000 0.986 54 D CA 0.596 54.594 54.000 -0.003 0.000 0.899 54 D CB -0.349 40.453 40.800 0.004 0.000 0.902 54 D HN 0.356 nan 8.370 nan 0.000 0.530 55 Q N -0.473 119.299 119.800 -0.047 0.000 2.408 55 Q HA 0.145 4.485 4.340 0.000 0.000 0.205 55 Q C 1.996 177.708 176.000 -0.480 0.000 0.919 55 Q CA -0.218 55.493 55.803 -0.153 0.000 0.932 55 Q CB 0.359 29.091 28.738 -0.010 0.000 1.058 55 Q HN 0.213 nan 8.270 nan 0.000 0.517 56 R N 1.176 121.387 120.500 -0.482 0.000 2.080 56 R HA -0.139 4.201 4.340 0.000 0.000 0.236 56 R C -0.820 175.260 176.300 -0.367 0.000 1.137 56 R CA 1.664 57.396 56.100 -0.613 0.000 0.943 56 R CB -0.777 29.395 30.300 -0.213 0.000 0.846 56 R HN 0.127 nan 8.270 nan 0.000 0.431 57 P HA -0.137 nan 4.420 nan 0.000 0.216 57 P C 0.754 177.985 177.300 -0.115 0.000 1.153 57 P CA 2.072 65.097 63.100 -0.124 0.000 0.858 57 P CB -0.088 31.565 31.700 -0.078 0.000 0.789 58 A N -0.391 122.353 122.820 -0.127 0.000 1.969 58 A HA -0.022 4.298 4.320 0.000 0.000 0.218 58 A C 2.290 179.833 177.584 -0.068 0.000 1.169 58 A CA 1.825 53.822 52.037 -0.067 0.000 0.635 58 A CB -1.475 17.499 19.000 -0.044 0.000 0.810 58 A HN 0.193 nan 8.150 nan 0.000 0.445 59 A N -0.130 122.555 122.820 -0.225 0.000 1.873 59 A HA 0.011 4.331 4.320 0.000 0.000 0.215 59 A C 2.141 179.688 177.584 -0.062 0.000 1.186 59 A CA 1.376 53.295 52.037 -0.197 0.000 0.616 59 A CB -0.578 18.047 19.000 -0.624 0.000 0.823 59 A HN 0.449 nan 8.150 nan 0.000 0.442 60 L N -1.032 120.128 121.223 -0.105 0.000 2.083 60 L HA -0.226 4.114 4.340 0.000 0.000 0.209 60 L C 2.868 179.731 176.870 -0.013 0.000 1.083 60 L CA 1.684 56.502 54.840 -0.038 0.000 0.752 60 L CB -0.427 41.597 42.059 -0.057 0.000 0.899 60 L HN 0.461 nan 8.230 nan 0.000 0.433 61 Q N 0.295 120.088 119.800 -0.011 0.000 2.050 61 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 61 Q C 2.231 178.254 176.000 0.039 0.000 0.980 61 Q CA 2.076 57.884 55.803 0.009 0.000 0.840 61 Q CB -0.323 28.425 28.738 0.017 0.000 0.898 61 Q HN 0.414 nan 8.270 nan 0.000 0.424 62 A N 0.004 122.890 122.820 0.110 0.000 1.948 62 A HA -0.225 4.095 4.320 0.000 0.000 0.220 62 A C 2.058 179.696 177.584 0.091 0.000 1.177 62 A CA 2.070 54.239 52.037 0.219 0.000 0.636 62 A CB -0.661 18.610 19.000 0.451 0.000 0.815 62 A HN 0.524 nan 8.150 nan 0.000 0.449 63 M N -0.462 119.174 119.600 0.061 0.000 2.200 63 M HA 0.017 4.497 4.480 0.000 0.000 0.265 63 M C 1.981 178.225 176.300 -0.094 0.000 1.066 63 M CA 1.285 56.581 55.300 -0.007 0.000 1.127 63 M CB -0.614 32.010 32.600 0.040 0.000 1.379 63 M HN 0.390 nan 8.290 nan 0.000 0.420 64 R N 0.185 120.645 120.500 -0.067 0.000 2.103 64 R HA -0.181 4.159 4.340 0.000 0.000 0.242 64 R C 1.662 177.872 176.300 -0.151 0.000 1.142 64 R CA 1.758 57.804 56.100 -0.090 0.000 0.960 64 R CB -0.679 29.590 30.300 -0.053 0.000 0.858 64 R HN 0.451 nan 8.270 nan 0.000 0.439 65 D N 0.463 120.761 120.400 -0.170 0.000 2.117 65 D HA -0.148 4.492 4.640 0.000 0.000 0.197 65 D C 1.932 178.000 176.300 -0.387 0.000 0.987 65 D CA 1.137 54.982 54.000 -0.258 0.000 0.829 65 D CB -0.248 40.377 40.800 -0.293 0.000 0.961 65 D HN 0.242 nan 8.370 nan 0.000 0.460 66 I N 0.582 120.881 120.570 -0.451 0.000 2.127 66 I HA -0.248 3.922 4.170 0.000 0.000 0.241 66 I C 2.505 178.162 176.117 -0.766 0.000 1.075 66 I CA 0.725 61.693 61.300 -0.554 0.000 1.334 66 I CB -0.323 37.405 38.000 -0.453 0.000 1.040 66 I HN -0.118 nan 8.210 nan 0.000 0.405 67 V N 1.131 120.649 119.914 -0.661 0.000 2.332 67 V HA -0.341 3.779 4.120 0.000 0.000 0.248 67 V C 2.712 178.561 176.094 -0.408 0.000 1.055 67 V CA 2.103 63.998 62.300 -0.675 0.000 1.038 67 V CB -1.101 30.542 31.823 -0.300 0.000 0.651 67 V HN 0.532 nan 8.190 nan 0.000 0.450 68 A N 0.497 123.163 122.820 -0.256 0.000 1.933 68 A HA -0.092 4.228 4.320 0.000 0.000 0.218 68 A C 2.410 179.952 177.584 -0.070 0.000 1.175 68 A CA 1.803 53.764 52.037 -0.126 0.000 0.628 68 A CB -1.193 17.742 19.000 -0.108 0.000 0.814 68 A HN 0.554 nan 8.150 nan 0.000 0.444 69 G N -1.492 107.238 108.800 -0.117 0.000 2.479 69 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 69 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 69 G C 1.115 176.290 174.900 0.458 0.000 1.115 69 G CA 0.868 46.016 45.100 0.080 0.000 0.757 69 G HN 0.399 nan 8.290 nan 0.000 0.560 70 F N 1.456 121.470 119.950 0.108 0.000 2.502 70 F HA 0.082 4.609 4.527 0.000 0.000 0.298 70 F C 1.905 177.698 175.800 -0.011 0.000 1.111 70 F CA -0.102 57.867 58.000 -0.051 0.000 1.445 70 F CB -0.222 38.538 39.000 -0.401 0.000 1.081 70 F HN 0.119 nan 8.300 nan 0.000 0.558 71 D N 0.364 120.885 120.400 0.202 0.000 2.219 71 D HA -0.062 4.578 4.640 0.000 0.000 0.205 71 D C 1.185 177.570 176.300 0.143 0.000 0.970 71 D CA 0.494 54.569 54.000 0.126 0.000 0.851 71 D CB -0.112 40.735 40.800 0.077 0.000 0.943 71 D HN 0.152 nan 8.370 nan 0.000 0.488 72 L N 1.267 122.620 121.223 0.217 0.000 2.482 72 L HA 0.100 4.440 4.340 0.000 0.000 0.273 72 L C -1.870 175.138 176.870 0.229 0.000 1.228 72 L CA -1.486 53.480 54.840 0.209 0.000 0.827 72 L CB -0.371 41.825 42.059 0.229 0.000 1.099 72 L HN -0.205 nan 8.230 nan 0.000 0.494 73 P HA -0.024 nan 4.420 nan 0.000 0.265 73 P C -0.409 177.041 177.300 0.251 0.000 1.187 73 P CA 0.342 63.538 63.100 0.159 0.000 0.766 73 P CB 0.294 32.061 31.700 0.112 0.000 0.820 74 D N -0.620 119.909 120.400 0.215 0.000 3.028 74 D HA -0.128 4.512 4.640 0.000 0.000 0.207 74 D C 0.875 177.406 176.300 0.385 0.000 1.100 74 D CA 1.626 55.797 54.000 0.286 0.000 0.995 74 D CB -1.698 39.284 40.800 0.304 0.000 1.108 74 D HN 0.603 nan 8.370 nan 0.000 0.421 75 G N 1.029 109.973 108.800 0.240 0.000 2.732 75 G HA2 0.326 4.286 3.960 0.000 0.000 0.244 75 G HA3 0.326 4.286 3.960 0.000 0.000 0.244 75 G C -2.068 172.486 174.900 -0.577 0.000 1.226 75 G CA -0.557 44.469 45.100 -0.123 0.000 0.860 75 G HN 0.049 nan 8.290 nan 0.000 0.583 76 P HA 0.172 nan 4.420 nan 0.000 0.269 76 P C 0.442 177.231 177.300 -0.851 0.000 1.215 76 P CA 0.276 62.248 63.100 -1.879 0.000 0.780 76 P CB 1.264 31.543 31.700 -2.368 0.000 0.898 77 A N 1.457 123.922 122.820 -0.592 0.000 2.119 77 A HA -0.032 4.288 4.320 0.000 0.000 0.216 77 A C 0.776 178.272 177.584 -0.146 0.000 1.152 77 A CA 1.388 53.264 52.037 -0.269 0.000 0.708 77 A CB -0.852 18.046 19.000 -0.170 0.000 0.805 77 A HN 0.757 nan 8.150 nan 0.000 0.460 78 H N -0.797 118.085 119.070 -0.314 0.000 3.046 78 H HA 0.566 5.122 4.556 0.000 0.000 0.363 78 H C -0.991 174.248 175.328 -0.149 0.000 1.203 78 H CA -0.668 55.253 56.048 -0.211 0.000 1.169 78 H CB 1.090 30.734 29.762 -0.196 0.000 1.851 78 H HN 0.383 nan 8.280 nan 0.000 0.546 79 H N 1.504 120.081 119.070 -0.821 0.000 3.042 79 H HA 0.505 5.061 4.556 0.000 0.000 0.346 79 H C -1.795 173.263 175.328 -0.450 0.000 1.294 79 H CA -0.825 54.908 56.048 -0.526 0.000 1.141 79 H CB 2.142 31.703 29.762 -0.335 0.000 1.872 79 H HN 0.735 nan 8.280 nan 0.000 0.541 80 D N 1.008 121.373 120.400 -0.058 0.000 2.583 80 D HA 0.456 5.096 4.640 0.000 0.000 0.248 80 D C -1.486 174.954 176.300 0.234 0.000 1.209 80 D CA -0.908 53.122 54.000 0.050 0.000 0.848 80 D CB 2.479 43.340 40.800 0.101 0.000 1.431 80 D HN 0.430 nan 8.370 nan 0.000 0.436 81 L N 0.805 122.162 121.223 0.222 0.000 2.365 81 L HA 0.838 5.178 4.340 0.000 0.000 0.273 81 L C -0.804 176.207 176.870 0.235 0.000 1.000 81 L CA 0.153 55.129 54.840 0.226 0.000 0.819 81 L CB 1.944 44.110 42.059 0.179 0.000 1.284 81 L HN 0.891 nan 8.230 nan 0.000 0.418 82 T N 0.310 115.013 114.554 0.249 0.000 2.864 82 T HA 0.523 4.873 4.350 0.000 0.000 0.299 82 T C -1.268 173.626 174.700 0.323 0.000 1.166 82 T CA -0.662 61.585 62.100 0.245 0.000 1.007 82 T CB 1.425 70.360 68.868 0.112 0.000 1.219 82 T HN 0.807 nan 8.240 nan 0.000 0.506 83 H N 1.421 120.644 119.070 0.256 0.000 2.717 83 H HA 0.539 5.095 4.556 0.000 0.000 0.366 83 H C -1.330 174.197 175.328 0.331 0.000 1.132 83 H CA -0.461 55.763 56.048 0.293 0.000 1.180 83 H CB 1.989 31.951 29.762 0.333 0.000 1.678 83 H HN 1.059 nan 8.280 nan 0.000 0.537 84 H N 3.544 122.345 119.070 -0.449 0.000 3.042 84 H HA 0.331 4.887 4.556 0.000 0.000 0.346 84 H C -1.538 173.559 175.328 -0.385 0.000 1.294 84 H CA -0.893 54.969 56.048 -0.309 0.000 1.141 84 H CB 1.247 30.968 29.762 -0.068 0.000 1.872 84 H HN 0.475 nan 8.280 nan 0.000 0.541 85 I N 2.939 123.413 120.570 -0.160 0.000 2.339 85 I HA 0.117 4.287 4.170 0.000 0.000 0.290 85 I C -0.035 176.102 176.117 0.034 0.000 0.994 85 I CA -0.615 60.603 61.300 -0.136 0.000 1.191 85 I CB 1.232 39.225 38.000 -0.012 0.000 1.343 85 I HN 0.576 nan 8.210 nan 0.000 0.458 86 D N 4.383 124.787 120.400 0.007 0.000 2.414 86 D HA -0.013 4.627 4.640 0.000 0.000 0.251 86 D C 0.847 177.200 176.300 0.087 0.000 1.252 86 D CA -0.515 53.571 54.000 0.143 0.000 0.999 86 D CB 0.359 41.266 40.800 0.177 0.000 1.093 86 D HN 0.551 nan 8.370 nan 0.000 0.515 87 N N -0.752 117.992 118.700 0.074 0.000 2.571 87 N HA -0.148 4.592 4.740 0.000 0.000 0.189 87 N C 0.530 176.039 175.510 -0.003 0.000 1.154 87 N CA 0.655 53.724 53.050 0.031 0.000 0.907 87 N CB -0.140 38.355 38.487 0.014 0.000 0.977 87 N HN 0.342 nan 8.380 nan 0.000 0.449 88 Q N -0.723 119.067 119.800 -0.016 0.000 2.282 88 Q HA 0.247 4.587 4.340 0.000 0.000 0.206 88 Q C 0.788 176.782 176.000 -0.010 0.000 0.878 88 Q CA 0.491 56.259 55.803 -0.058 0.000 0.944 88 Q CB 0.309 28.866 28.738 -0.301 0.000 1.100 88 Q HN 0.578 nan 8.270 nan 0.000 0.509 89 G N 0.563 109.352 108.800 -0.017 0.000 2.176 89 G HA2 -0.297 3.663 3.960 0.000 0.000 0.253 89 G HA3 -0.297 3.663 3.960 0.000 0.000 0.253 89 G C -0.290 174.506 174.900 -0.174 0.000 0.979 89 G CA -0.109 44.935 45.100 -0.093 0.000 0.641 89 G HN 0.294 nan 8.290 nan 0.000 0.530 90 Y N 1.620 121.813 120.300 -0.178 0.000 2.319 90 Y HA 0.482 5.032 4.550 0.000 0.000 0.328 90 Y C 1.058 176.769 175.900 -0.316 0.000 1.133 90 Y CA -0.340 57.638 58.100 -0.203 0.000 1.265 90 Y CB 0.716 39.136 38.460 -0.067 0.000 1.218 90 Y HN 0.224 nan 8.280 nan 0.000 0.508 91 E N 3.474 123.417 120.200 -0.428 0.000 2.283 91 E HA 0.238 4.588 4.350 0.000 0.000 0.278 91 E C -0.863 175.452 176.600 -0.475 0.000 1.027 91 E CA -0.577 55.441 56.400 -0.636 0.000 0.843 91 E CB 0.696 29.792 29.700 -1.005 0.000 1.062 91 E HN 0.592 nan 8.360 nan 0.000 0.401 92 N N 3.489 121.941 118.700 -0.414 0.000 2.410 92 N HA 0.275 5.015 4.740 0.000 0.000 0.287 92 N C -1.012 174.515 175.510 0.028 0.000 1.044 92 N CA -0.429 52.552 53.050 -0.116 0.000 0.881 92 N CB 1.730 40.126 38.487 -0.152 0.000 1.405 92 N HN 0.215 nan 8.380 nan 0.000 0.490 93 L N 3.354 124.700 121.223 0.205 0.000 2.275 93 L HA 0.585 4.925 4.340 0.000 0.000 0.288 93 L C -0.176 176.814 176.870 0.201 0.000 1.046 93 L CA -0.474 54.511 54.840 0.242 0.000 0.805 93 L CB 0.883 43.098 42.059 0.259 0.000 1.193 93 L HN 0.365 nan 8.230 nan 0.000 0.426 94 I N 3.938 124.656 120.570 0.247 0.000 2.447 94 I HA 0.331 4.501 4.170 0.000 0.000 0.287 94 I C -0.500 175.764 176.117 0.245 0.000 1.023 94 I CA -0.662 60.788 61.300 0.250 0.000 1.083 94 I CB 2.455 40.702 38.000 0.412 0.000 1.245 94 I HN 0.248 nan 8.210 nan 0.000 0.434 95 V N 7.813 127.836 119.914 0.181 0.000 2.427 95 V HA 0.489 4.609 4.120 0.000 0.000 0.286 95 V C -0.689 175.505 176.094 0.167 0.000 1.034 95 V CA -0.391 62.022 62.300 0.188 0.000 0.893 95 V CB 2.048 33.936 31.823 0.108 0.000 0.982 95 V HN 0.482 nan 8.190 nan 0.000 0.452 96 V N 7.048 127.020 119.914 0.096 0.000 2.409 96 V HA 0.896 5.016 4.120 0.000 0.000 0.291 96 V C 0.368 176.264 176.094 -0.331 0.000 1.020 96 V CA 0.384 62.531 62.300 -0.255 0.000 0.848 96 V CB 1.280 32.776 31.823 -0.546 0.000 0.990 96 V HN 1.061 nan 8.190 nan 0.000 0.430 97 G N 5.253 113.729 108.800 -0.540 0.000 2.388 97 G HA2 0.626 4.586 3.960 0.000 0.000 0.330 97 G HA3 0.626 4.586 3.960 0.000 0.000 0.330 97 G C -1.785 172.575 174.900 -0.901 0.000 1.142 97 G CA -0.447 44.102 45.100 -0.920 0.000 0.908 97 G HN 0.661 nan 8.290 nan 0.000 0.473 98 Y N 0.324 120.205 120.300 -0.699 0.000 2.350 98 Y HA 0.465 5.015 4.550 0.000 0.000 0.338 98 Y C -0.216 175.394 175.900 -0.482 0.000 0.961 98 Y CA -0.868 57.014 58.100 -0.362 0.000 1.100 98 Y CB 1.823 40.161 38.460 -0.203 0.000 1.179 98 Y HN 0.421 nan 8.280 nan 0.000 0.454 99 W N 3.270 124.505 121.300 -0.108 0.000 2.606 99 W HA 0.329 4.989 4.660 0.000 0.000 0.332 99 W C 0.376 176.857 176.519 -0.063 0.000 1.052 99 W CA -0.955 56.313 57.345 -0.127 0.000 1.223 99 W CB 2.138 31.487 29.460 -0.184 0.000 1.383 99 W HN 0.593 nan 8.180 nan 0.000 0.524 100 K N 0.786 121.273 120.400 0.146 0.000 2.459 100 K HA -0.061 4.259 4.320 0.000 0.000 0.193 100 K C 0.016 176.674 176.600 0.098 0.000 1.030 100 K CA 0.744 57.088 56.287 0.095 0.000 1.026 100 K CB 0.206 32.737 32.500 0.052 0.000 0.809 100 K HN 0.375 nan 8.250 nan 0.000 0.504 101 D N -1.793 118.672 120.400 0.108 0.000 2.663 101 D HA -0.074 4.566 4.640 0.000 0.000 0.233 101 D C 0.583 176.863 176.300 -0.032 0.000 1.240 101 D CA -0.635 53.394 54.000 0.048 0.000 0.774 101 D CB 1.194 42.020 40.800 0.043 0.000 1.443 101 D HN -0.171 nan 8.370 nan 0.000 0.441 102 V N 1.313 121.165 119.914 -0.103 0.000 2.515 102 V HA -0.173 3.947 4.120 0.000 0.000 0.250 102 V C 1.941 177.801 176.094 -0.390 0.000 1.058 102 V CA 3.207 65.325 62.300 -0.304 0.000 1.064 102 V CB -0.796 30.855 31.823 -0.286 0.000 0.675 102 V HN 0.711 nan 8.190 nan 0.000 0.461 103 S N 0.029 115.639 115.700 -0.149 0.000 2.402 103 S HA -0.168 4.302 4.470 0.000 0.000 0.229 103 S C 2.057 176.640 174.600 -0.027 0.000 1.021 103 S CA 1.697 59.871 58.200 -0.043 0.000 0.974 103 S CB -0.789 62.428 63.200 0.028 0.000 0.800 103 S HN 0.644 nan 8.310 nan 0.000 0.484 104 S N 1.460 117.148 115.700 -0.020 0.000 2.356 104 S HA -0.121 4.349 4.470 0.000 0.000 0.223 104 S C 2.092 176.658 174.600 -0.057 0.000 1.032 104 S CA 1.278 59.517 58.200 0.064 0.000 1.005 104 S CB -0.559 62.763 63.200 0.204 0.000 0.867 104 S HN 0.532 nan 8.310 nan 0.000 0.449 105 Q N 0.801 120.310 119.800 -0.485 0.000 2.124 105 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 105 Q C 1.744 177.532 176.000 -0.353 0.000 0.977 105 Q CA 1.681 56.876 55.803 -1.014 0.000 0.850 105 Q CB -0.335 27.544 28.738 -1.431 0.000 0.901 105 Q HN 0.755 nan 8.270 nan 0.000 0.429 106 H N -0.812 118.135 119.070 -0.205 0.000 2.326 106 H HA 0.003 4.559 4.556 0.000 0.000 0.301 106 H C 2.369 177.673 175.328 -0.040 0.000 1.081 106 H CA 0.978 56.960 56.048 -0.109 0.000 1.334 106 H CB 0.235 29.946 29.762 -0.085 0.000 1.385 106 H HN 0.153 nan 8.280 nan 0.000 0.504 107 R N -0.090 120.485 120.500 0.126 0.000 2.091 107 R HA -0.202 4.138 4.340 0.000 0.000 0.238 107 R C 2.113 178.485 176.300 0.120 0.000 1.136 107 R CA 1.565 57.726 56.100 0.102 0.000 0.959 107 R CB -0.392 29.970 30.300 0.104 0.000 0.856 107 R HN 0.449 nan 8.270 nan 0.000 0.437 108 W N 1.049 122.349 121.300 0.000 0.000 2.354 108 W HA -0.213 4.447 4.660 0.000 0.000 0.315 108 W C 2.649 179.170 176.519 0.004 0.000 1.206 108 W CA 1.975 59.346 57.345 0.045 0.000 1.290 108 W CB -0.492 29.057 29.460 0.149 0.000 1.152 108 W HN -0.016 nan 8.180 nan 0.000 0.489 109 S N -0.844 114.894 115.700 0.064 0.000 2.325 109 S HA -0.064 4.406 4.470 0.000 0.000 0.213 109 S C 0.741 175.219 174.600 -0.203 0.000 1.031 109 S CA 1.658 59.757 58.200 -0.169 0.000 0.984 109 S CB -0.924 62.292 63.200 0.026 0.000 0.939 109 S HN 0.055 nan 8.310 nan 0.000 0.438 110 T N 2.142 116.644 114.554 -0.088 0.000 3.053 110 T HA 0.664 5.014 4.350 0.000 0.000 0.363 110 T C -1.163 173.504 174.700 -0.055 0.000 1.239 110 T CA -0.469 61.584 62.100 -0.079 0.000 1.071 110 T CB 1.075 69.899 68.868 -0.073 0.000 1.089 110 T HN 0.211 nan 8.240 nan 0.000 0.527 111 S N 1.840 117.502 115.700 -0.064 0.000 2.549 111 S HA 0.827 5.297 4.470 0.000 0.000 0.280 111 S C 0.235 174.753 174.600 -0.137 0.000 1.109 111 S CA -0.983 57.153 58.200 -0.107 0.000 0.905 111 S CB 2.152 65.309 63.200 -0.072 0.000 1.081 111 S HN 0.786 nan 8.310 nan 0.000 0.477 112 T N -1.279 113.132 114.554 -0.239 0.000 2.718 112 T HA 0.566 4.916 4.350 0.000 0.000 0.267 112 T C -2.620 171.965 174.700 -0.191 0.000 0.957 112 T CA -1.966 60.001 62.100 -0.222 0.000 1.025 112 T CB -0.093 68.583 68.868 -0.320 0.000 1.355 112 T HN 0.188 nan 8.240 nan 0.000 0.572 113 P HA 0.043 nan 4.420 nan 0.000 0.247 113 P C 0.798 178.039 177.300 -0.099 0.000 1.215 113 P CA 0.448 63.491 63.100 -0.096 0.000 0.752 113 P CB -0.313 31.338 31.700 -0.082 0.000 0.927 114 I N -1.160 119.281 120.570 -0.215 0.000 2.494 114 I HA -0.023 4.147 4.170 0.000 0.000 0.250 114 I C 2.181 178.305 176.117 0.011 0.000 1.112 114 I CA 0.725 61.889 61.300 -0.226 0.000 1.438 114 I CB -1.765 35.819 38.000 -0.693 0.000 1.111 114 I HN -0.052 nan 8.210 nan 0.000 0.431 115 A N 1.520 124.318 122.820 -0.036 0.000 1.858 115 A HA -0.204 4.116 4.320 0.000 0.000 0.216 115 A C 2.517 180.162 177.584 0.102 0.000 1.190 115 A CA 2.535 54.603 52.037 0.052 0.000 0.617 115 A CB -0.990 18.006 19.000 -0.006 0.000 0.827 115 A HN 0.524 nan 8.150 nan 0.000 0.443 116 S N -2.223 113.515 115.700 0.063 0.000 2.419 116 S HA -0.215 4.255 4.470 0.000 0.000 0.233 116 S C 1.688 176.335 174.600 0.077 0.000 1.016 116 S CA 1.319 59.549 58.200 0.049 0.000 0.974 116 S CB -0.673 62.545 63.200 0.029 0.000 0.786 116 S HN 0.758 nan 8.310 nan 0.000 0.492 117 W N 1.274 122.547 121.300 -0.045 0.000 2.444 117 W HA 0.156 4.816 4.660 0.000 0.000 0.308 117 W C 2.288 178.777 176.519 -0.049 0.000 1.183 117 W CA 0.765 58.074 57.345 -0.061 0.000 1.340 117 W CB -0.482 28.937 29.460 -0.068 0.000 1.138 117 W HN 0.337 nan 8.180 nan 0.000 0.510 118 W N 1.456 122.809 121.300 0.089 0.000 2.363 118 W HA -0.151 4.509 4.660 0.000 0.000 0.296 118 W C 0.710 177.100 176.519 -0.214 0.000 1.212 118 W CA 1.770 59.071 57.345 -0.073 0.000 1.260 118 W CB -0.189 29.327 29.460 0.093 0.000 1.131 118 W HN -0.005 nan 8.180 nan 0.000 0.530 119 E N 0.575 120.706 120.200 -0.116 0.000 2.419 119 E HA -0.004 4.346 4.350 0.000 0.000 0.190 119 E C 0.469 176.933 176.600 -0.226 0.000 1.040 119 E CA -0.273 56.013 56.400 -0.190 0.000 0.900 119 E CB 0.482 30.162 29.700 -0.034 0.000 1.054 119 E HN -0.136 nan 8.360 nan 0.000 0.462 120 S N 1.772 117.284 115.700 -0.314 0.000 2.576 120 S HA -0.031 4.440 4.470 0.000 0.000 0.276 120 S C 1.400 175.835 174.600 -0.275 0.000 1.339 120 S CA -0.469 57.562 58.200 -0.282 0.000 1.039 120 S CB 0.728 63.715 63.200 -0.354 0.000 0.902 120 S HN 0.255 nan 8.310 nan 0.000 0.516 121 E N 2.888 122.976 120.200 -0.186 0.000 2.268 121 E HA -0.150 4.200 4.350 0.000 0.000 0.195 121 E C 0.500 177.010 176.600 -0.150 0.000 0.995 121 E CA 0.805 57.115 56.400 -0.150 0.000 0.836 121 E CB -0.330 29.310 29.700 -0.101 0.000 0.763 121 E HN 0.658 nan 8.360 nan 0.000 0.491 122 D N 1.263 121.560 120.400 -0.173 0.000 2.263 122 D HA -0.099 4.541 4.640 0.000 0.000 0.208 122 D C 1.760 177.960 176.300 -0.165 0.000 0.971 122 D CA 0.502 54.412 54.000 -0.150 0.000 0.867 122 D CB -0.087 40.621 40.800 -0.153 0.000 0.929 122 D HN 0.115 nan 8.370 nan 0.000 0.492 123 R N 0.345 120.674 120.500 -0.284 0.000 2.193 123 R HA -0.024 4.316 4.340 0.000 0.000 0.229 123 R C 2.294 178.570 176.300 -0.039 0.000 1.110 123 R CA 0.293 56.242 56.100 -0.252 0.000 0.988 123 R CB -0.530 29.432 30.300 -0.564 0.000 0.871 123 R HN 0.344 nan 8.270 nan 0.000 0.458 124 L N 0.286 121.459 121.223 -0.083 0.000 2.307 124 L HA 0.016 4.356 4.340 0.000 0.000 0.211 124 L C 1.895 178.756 176.870 -0.014 0.000 1.099 124 L CA 1.027 55.842 54.840 -0.042 0.000 0.816 124 L CB -0.229 41.792 42.059 -0.063 0.000 0.952 124 L HN 0.111 nan 8.230 nan 0.000 0.455 125 S N -2.639 113.050 115.700 -0.019 0.000 2.556 125 S HA 0.040 4.510 4.470 0.000 0.000 0.216 125 S C 1.084 175.693 174.600 0.015 0.000 0.970 125 S CA -0.275 57.921 58.200 -0.006 0.000 0.912 125 S CB -0.055 63.133 63.200 -0.019 0.000 0.790 125 S HN 0.216 nan 8.310 nan 0.000 0.504 126 D N 1.927 122.353 120.400 0.042 0.000 2.224 126 D HA 0.137 4.777 4.640 0.000 0.000 0.205 126 D C 1.859 178.188 176.300 0.048 0.000 0.965 126 D CA 1.507 55.552 54.000 0.074 0.000 0.852 126 D CB -0.289 40.625 40.800 0.190 0.000 0.947 126 D HN 0.615 nan 8.370 nan 0.000 0.494 127 G N 0.234 109.054 108.800 0.034 0.000 2.383 127 G HA2 -0.291 3.669 3.960 0.000 0.000 0.229 127 G HA3 -0.291 3.669 3.960 0.000 0.000 0.229 127 G C 0.396 175.307 174.900 0.019 0.000 1.089 127 G CA 0.328 45.448 45.100 0.033 0.000 0.640 127 G HN 0.335 nan 8.290 nan 0.000 0.510 128 L N 1.658 122.852 121.223 -0.048 0.000 2.417 128 L HA 0.586 4.926 4.340 0.000 0.000 0.268 128 L C 1.316 177.956 176.870 -0.383 0.000 1.158 128 L CA -0.068 54.651 54.840 -0.202 0.000 0.819 128 L CB 0.839 42.677 42.059 -0.368 0.000 1.112 128 L HN 0.307 nan 8.230 nan 0.000 0.458 129 G N 1.304 109.927 108.800 -0.295 0.000 2.389 129 G HA2 0.621 4.581 3.960 0.000 0.000 0.317 129 G HA3 0.621 4.581 3.960 0.000 0.000 0.317 129 G C -1.157 173.512 174.900 -0.384 0.000 1.137 129 G CA -0.282 44.693 45.100 -0.209 0.000 0.870 129 G HN 0.300 nan 8.290 nan 0.000 0.496 130 F N 0.281 120.371 119.950 0.234 0.000 2.563 130 F HA 0.720 5.247 4.527 0.000 0.000 0.316 130 F C -0.171 175.912 175.800 0.472 0.000 1.076 130 F CA -0.874 57.304 58.000 0.297 0.000 0.921 130 F CB 2.385 41.546 39.000 0.269 0.000 1.209 130 F HN 0.597 nan 8.300 nan 0.000 0.462 131 F N -0.707 119.586 119.950 0.571 0.000 2.662 131 F HA 0.864 5.391 4.527 0.000 0.000 0.312 131 F C -1.503 174.446 175.800 0.249 0.000 1.113 131 F CA -1.449 56.767 58.000 0.361 0.000 0.951 131 F CB 1.895 40.929 39.000 0.058 0.000 1.344 131 F HN 0.348 nan 8.300 nan 0.000 0.462 132 R N 1.181 121.817 120.500 0.226 0.000 2.538 132 R HA 0.434 4.774 4.340 0.000 0.000 0.292 132 R C -1.642 174.709 176.300 0.085 0.000 1.008 132 R CA -0.846 55.277 56.100 0.039 0.000 0.896 132 R CB 2.461 32.595 30.300 -0.277 0.000 1.187 132 R HN 0.792 nan 8.270 nan 0.000 0.440 133 E N 3.995 124.329 120.200 0.223 0.000 2.267 133 E HA 0.331 4.681 4.350 0.000 0.000 0.248 133 E C -0.806 175.912 176.600 0.196 0.000 0.899 133 E CA -0.246 56.316 56.400 0.269 0.000 0.764 133 E CB 1.696 31.647 29.700 0.418 0.000 1.227 133 E HN 0.358 nan 8.360 nan 0.000 0.421 134 I N 3.698 124.237 120.570 -0.052 0.000 2.382 134 I HA 0.317 4.487 4.170 0.000 0.000 0.286 134 I C -0.406 175.562 176.117 -0.249 0.000 1.002 134 I CA -1.141 60.097 61.300 -0.104 0.000 1.135 134 I CB 1.461 39.370 38.000 -0.152 0.000 1.288 134 I HN 0.214 nan 8.210 nan 0.000 0.448 135 V N 2.825 122.602 119.914 -0.228 0.000 2.823 135 V HA 0.957 5.077 4.120 0.000 0.000 0.312 135 V C -0.286 175.645 176.094 -0.272 0.000 1.072 135 V CA -0.628 61.384 62.300 -0.479 0.000 0.937 135 V CB 1.839 33.065 31.823 -0.995 0.000 1.013 135 V HN 0.758 nan 8.190 nan 0.000 0.430 136 A N 4.594 127.303 122.820 -0.185 0.000 2.943 136 A HA 0.802 5.122 4.320 0.000 0.000 0.327 136 A C -2.756 174.988 177.584 0.266 0.000 1.141 136 A CA -1.450 50.612 52.037 0.042 0.000 0.773 136 A CB 0.695 19.682 19.000 -0.022 0.000 1.143 136 A HN 0.734 nan 8.150 nan 0.000 0.463 137 P HA 0.247 nan 4.420 nan 0.000 0.280 137 P C -0.210 177.302 177.300 0.353 0.000 1.244 137 P CA -0.096 63.287 63.100 0.472 0.000 0.784 137 P CB 0.858 32.857 31.700 0.498 0.000 0.913 138 R N 1.723 122.411 120.500 0.313 0.000 2.774 138 R HA 0.250 4.590 4.340 0.000 0.000 0.269 138 R C 1.784 178.301 176.300 0.362 0.000 1.068 138 R CA -0.135 56.129 56.100 0.273 0.000 1.180 138 R CB -0.031 30.384 30.300 0.192 0.000 1.077 138 R HN 0.477 nan 8.270 nan 0.000 0.513 139 A N 1.658 124.654 122.820 0.293 0.000 1.948 139 A HA -0.240 4.080 4.320 0.000 0.000 0.220 139 A C 1.821 179.367 177.584 -0.064 0.000 1.177 139 A CA 2.050 54.202 52.037 0.191 0.000 0.636 139 A CB -0.642 18.452 19.000 0.157 0.000 0.815 139 A HN 0.904 nan 8.150 nan 0.000 0.449 140 E N -0.578 119.637 120.200 0.026 0.000 2.482 140 E HA -0.124 4.226 4.350 0.000 0.000 0.196 140 E C 1.194 177.852 176.600 0.096 0.000 1.047 140 E CA 0.862 57.261 56.400 -0.001 0.000 0.869 140 E CB -0.191 29.523 29.700 0.023 0.000 0.836 140 E HN 0.760 nan 8.360 nan 0.000 0.520 141 Q N 0.263 120.180 119.800 0.194 0.000 2.198 141 Q HA 0.220 4.560 4.340 0.000 0.000 0.209 141 Q C -0.853 175.418 176.000 0.452 0.000 0.848 141 Q CA -0.283 55.721 55.803 0.336 0.000 0.974 141 Q CB 0.322 29.225 28.738 0.274 0.000 1.115 141 Q HN 0.353 nan 8.270 nan 0.000 0.494 142 F N -0.884 119.085 119.950 0.033 0.000 2.645 142 F HA 0.680 5.207 4.527 0.000 0.000 0.310 142 F C -1.333 174.171 175.800 -0.494 0.000 1.102 142 F CA -1.427 56.432 58.000 -0.235 0.000 0.952 142 F CB 1.310 40.300 39.000 -0.017 0.000 1.326 142 F HN -0.161 nan 8.300 nan 0.000 0.456 143 E N -0.044 119.810 120.200 -0.576 0.000 2.367 143 E HA 0.701 5.051 4.350 0.000 0.000 0.273 143 E C -1.370 175.160 176.600 -0.117 0.000 0.903 143 E CA -0.768 55.336 56.400 -0.493 0.000 0.764 143 E CB 2.006 31.291 29.700 -0.692 0.000 1.252 143 E HN 0.859 nan 8.360 nan 0.000 0.446 144 T N -0.001 114.497 114.554 -0.094 0.000 2.916 144 T HA 0.751 5.101 4.350 0.000 0.000 0.292 144 T C -1.035 173.471 174.700 -0.324 0.000 1.055 144 T CA -0.991 61.030 62.100 -0.131 0.000 1.009 144 T CB 1.227 70.086 68.868 -0.016 0.000 1.118 144 T HN 0.530 nan 8.240 nan 0.000 0.497 145 L N 1.691 122.506 121.223 -0.679 0.000 2.562 145 L HA 0.606 4.946 4.340 0.000 0.000 0.266 145 L C -2.175 174.174 176.870 -0.868 0.000 0.949 145 L CA -0.589 53.847 54.840 -0.674 0.000 0.879 145 L CB 1.561 43.200 42.059 -0.701 0.000 1.278 145 L HN 0.838 nan 8.230 nan 0.000 0.404 146 Y N 3.109 123.255 120.300 -0.257 0.000 2.376 146 Y HA 0.640 5.190 4.550 0.000 0.000 0.340 146 Y C 0.714 176.490 175.900 -0.207 0.000 0.965 146 Y CA -0.596 57.241 58.100 -0.438 0.000 1.078 146 Y CB 2.251 40.231 38.460 -0.799 0.000 1.193 146 Y HN 0.643 nan 8.280 nan 0.000 0.452 147 A N 3.928 126.759 122.820 0.018 0.000 2.359 147 A HA 0.420 4.740 4.320 0.000 0.000 0.240 147 A C -0.536 177.388 177.584 0.566 0.000 1.306 147 A CA 0.116 52.372 52.037 0.366 0.000 0.898 147 A CB -1.192 18.076 19.000 0.446 0.000 0.956 147 A HN 0.616 nan 8.150 nan 0.000 0.497 148 F N -5.455 114.722 119.950 0.378 0.000 2.745 148 F HA 0.577 5.104 4.527 0.000 0.000 0.316 148 F C 0.253 175.808 175.800 -0.409 0.000 1.155 148 F CA -0.973 57.002 58.000 -0.041 0.000 0.937 148 F CB 0.940 39.932 39.000 -0.012 0.000 1.361 148 F HN -0.168 nan 8.300 nan 0.000 0.472 149 Q N -0.365 119.186 119.800 -0.416 0.000 2.246 149 Q HA 0.180 4.520 4.340 0.000 0.000 0.222 149 Q C -0.586 175.217 176.000 -0.329 0.000 0.851 149 Q CA -0.009 55.390 55.803 -0.673 0.000 0.945 149 Q CB 0.847 29.041 28.738 -0.906 0.000 1.122 149 Q HN 0.661 nan 8.270 nan 0.000 0.508 150 E N 0.056 120.187 120.200 -0.114 0.000 2.369 150 E HA 0.170 4.520 4.350 0.000 0.000 0.270 150 E C -0.951 175.595 176.600 -0.091 0.000 0.909 150 E CA -0.594 55.728 56.400 -0.131 0.000 0.775 150 E CB 0.995 30.611 29.700 -0.141 0.000 1.270 150 E HN -0.033 nan 8.360 nan 0.000 0.445 151 D N 1.146 121.451 120.400 -0.158 0.000 2.812 151 D HA -0.158 4.482 4.640 0.000 0.000 0.237 151 D C -0.186 176.000 176.300 -0.191 0.000 1.162 151 D CA 0.568 54.458 54.000 -0.182 0.000 0.740 151 D CB -1.315 39.381 40.800 -0.174 0.000 1.000 151 D HN 0.404 nan 8.370 nan 0.000 0.416 152 L N 0.660 121.717 121.223 -0.276 0.000 2.455 152 L HA 0.215 4.555 4.340 0.000 0.000 0.272 152 L C -1.192 175.444 176.870 -0.389 0.000 1.174 152 L CA -1.002 53.603 54.840 -0.391 0.000 0.869 152 L CB -0.075 41.578 42.059 -0.677 0.000 1.130 152 L HN 0.001 nan 8.230 nan 0.000 0.474 153 P HA 0.364 nan 4.420 nan 0.000 0.281 153 P C 0.323 177.407 177.300 -0.359 0.000 1.281 153 P CA 0.126 63.017 63.100 -0.349 0.000 0.811 153 P CB 1.322 32.782 31.700 -0.400 0.000 1.154 154 G N -0.388 108.255 108.800 -0.261 0.000 2.582 154 G HA2 -0.328 3.632 3.960 0.000 0.000 0.288 154 G HA3 -0.328 3.632 3.960 0.000 0.000 0.288 154 G C 0.957 175.259 174.900 -0.997 0.000 1.247 154 G CA 0.269 45.102 45.100 -0.446 0.000 0.972 154 G HN 0.488 nan 8.290 nan 0.000 0.557 155 V N 1.999 121.381 119.914 -0.887 0.000 2.626 155 V HA 0.129 4.250 4.120 0.000 0.000 0.252 155 V C 2.929 178.828 176.094 -0.324 0.000 1.067 155 V CA 3.035 64.912 62.300 -0.704 0.000 1.081 155 V CB -0.905 30.727 31.823 -0.318 0.000 0.686 155 V HN 1.647 nan 8.190 nan 0.000 0.468 156 G N -0.539 108.160 108.800 -0.168 0.000 2.462 156 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 156 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 156 G C 1.636 176.355 174.900 -0.302 0.000 1.121 156 G CA 0.859 45.877 45.100 -0.136 0.000 0.758 156 G HN 0.716 nan 8.290 nan 0.000 0.559 157 A N 0.279 122.826 122.820 -0.455 0.000 2.119 157 A HA 0.198 4.518 4.320 0.000 0.000 0.217 157 A C 2.332 179.701 177.584 -0.358 0.000 1.153 157 A CA 1.745 53.455 52.037 -0.545 0.000 0.692 157 A CB -0.241 18.096 19.000 -1.105 0.000 0.799 157 A HN 0.946 nan 8.150 nan 0.000 0.458 158 V N -3.872 115.881 119.914 -0.269 0.000 3.578 158 V HA 0.341 4.461 4.120 0.000 0.000 0.290 158 V C 0.754 176.801 176.094 -0.079 0.000 1.376 158 V CA -0.172 62.039 62.300 -0.148 0.000 1.083 158 V CB -0.876 30.887 31.823 -0.099 0.000 0.911 158 V HN 0.383 nan 8.190 nan 0.000 0.433 159 M N 0.648 120.202 119.600 -0.078 0.000 2.114 159 M HA 0.338 4.818 4.480 0.000 0.000 0.280 159 M C 0.956 177.229 176.300 -0.044 0.000 1.209 159 M CA -0.185 55.106 55.300 -0.015 0.000 1.044 159 M CB 0.286 32.903 32.600 0.028 0.000 1.404 159 M HN 0.040 nan 8.290 nan 0.000 0.499 160 D N -0.213 120.173 120.400 -0.022 0.000 2.162 160 D HA 0.165 4.805 4.640 0.000 0.000 0.203 160 D C 0.814 177.079 176.300 -0.058 0.000 0.967 160 D CA 1.030 55.008 54.000 -0.037 0.000 0.840 160 D CB 0.204 40.992 40.800 -0.021 0.000 0.972 160 D HN 0.757 nan 8.370 nan 0.000 0.482 161 G N -0.812 107.952 108.800 -0.059 0.000 2.435 161 G HA2 0.412 4.372 3.960 0.000 0.000 0.296 161 G HA3 0.412 4.372 3.960 0.000 0.000 0.296 161 G C -1.799 173.052 174.900 -0.081 0.000 1.240 161 G CA -0.648 44.404 45.100 -0.081 0.000 0.872 161 G HN 0.044 nan 8.290 nan 0.000 0.480 162 I N 0.995 121.516 120.570 -0.082 0.000 2.562 162 I HA 0.651 4.821 4.170 0.000 0.000 0.301 162 I C 0.931 177.059 176.117 0.019 0.000 1.003 162 I CA -0.462 60.800 61.300 -0.064 0.000 1.127 162 I CB 2.049 39.954 38.000 -0.157 0.000 1.304 162 I HN 0.825 nan 8.210 nan 0.000 0.446 163 S N 4.427 120.186 115.700 0.098 0.000 2.641 163 S HA 0.718 5.188 4.470 0.000 0.000 0.261 163 S C 0.444 175.193 174.600 0.249 0.000 1.257 163 S CA -0.217 58.064 58.200 0.135 0.000 0.983 163 S CB 0.647 63.919 63.200 0.121 0.000 0.990 163 S HN 0.880 nan 8.310 nan 0.000 0.572 164 G N -0.649 108.270 108.800 0.198 0.000 2.563 164 G HA2 0.368 4.328 3.960 0.000 0.000 0.283 164 G HA3 0.368 4.328 3.960 0.000 0.000 0.283 164 G C -0.751 174.235 174.900 0.144 0.000 1.309 164 G CA -0.914 44.336 45.100 0.250 0.000 1.022 164 G HN 0.822 nan 8.290 nan 0.000 0.501 165 E N -0.416 119.753 120.200 -0.052 0.000 2.417 165 E HA 0.147 4.497 4.350 0.000 0.000 0.261 165 E C 0.303 176.789 176.600 -0.191 0.000 1.000 165 E CA 0.183 56.342 56.400 -0.402 0.000 0.919 165 E CB 0.575 30.070 29.700 -0.341 0.000 0.955 165 E HN 0.419 nan 8.360 nan 0.000 0.455 166 I N -0.019 120.433 120.570 -0.196 0.000 2.664 166 I HA 0.196 4.366 4.170 0.000 0.000 0.308 166 I C 1.040 177.184 176.117 0.045 0.000 0.984 166 I CA -0.549 60.722 61.300 -0.049 0.000 1.213 166 I CB 1.111 39.088 38.000 -0.039 0.000 1.379 166 I HN 0.403 nan 8.210 nan 0.000 0.501 167 N N 1.844 120.580 118.700 0.062 0.000 2.290 167 N HA -0.072 4.668 4.740 0.000 0.000 0.179 167 N C 0.247 175.880 175.510 0.206 0.000 1.016 167 N CA 0.724 53.841 53.050 0.113 0.000 0.871 167 N CB 0.272 38.822 38.487 0.106 0.000 0.987 167 N HN 0.705 nan 8.380 nan 0.000 0.431 168 E N 0.527 120.813 120.200 0.144 0.000 2.261 168 E HA 0.071 4.421 4.350 0.000 0.000 0.308 168 E C -0.852 175.733 176.600 -0.025 0.000 1.400 168 E CA -0.024 56.436 56.400 0.100 0.000 1.542 168 E CB -0.169 29.561 29.700 0.050 0.000 1.369 168 E HN 0.532 nan 8.360 nan 0.000 0.493 169 H N -3.070 115.914 119.070 -0.144 0.000 2.981 169 H HA 0.664 5.220 4.556 0.000 0.000 0.327 169 H C 0.605 175.808 175.328 -0.209 0.000 1.342 169 H CA -0.710 55.153 56.048 -0.308 0.000 1.123 169 H CB 1.058 30.686 29.762 -0.223 0.000 1.851 169 H HN 0.105 nan 8.280 nan 0.000 0.531 170 G N -0.430 108.211 108.800 -0.265 0.000 2.159 170 G HA2 -0.175 3.785 3.960 0.000 0.000 0.227 170 G HA3 -0.175 3.785 3.960 0.000 0.000 0.227 170 G C -0.611 174.407 174.900 0.196 0.000 0.986 170 G CA 0.282 45.325 45.100 -0.094 0.000 0.651 170 G HN 1.120 nan 8.290 nan 0.000 0.523 171 Y N -3.180 117.099 120.300 -0.034 0.000 2.571 171 Y HA 0.675 5.225 4.550 0.000 0.000 0.341 171 Y C -0.150 175.672 175.900 -0.130 0.000 1.076 171 Y CA -3.324 54.709 58.100 -0.111 0.000 1.029 171 Y CB 0.445 38.814 38.460 -0.152 0.000 1.308 171 Y HN 0.092 nan 8.280 nan 0.000 0.461 172 W N 2.373 123.808 121.300 0.225 0.000 2.251 172 W HA 0.427 5.088 4.660 0.000 0.000 0.327 172 W C 1.099 177.701 176.519 0.139 0.000 1.361 172 W CA 1.463 58.867 57.345 0.098 0.000 1.234 172 W CB 0.709 30.180 29.460 0.018 0.000 1.212 172 W HN 1.151 nan 8.180 nan 0.000 0.557 173 G N 0.227 109.199 108.800 0.287 0.000 2.232 173 G HA2 -0.413 3.547 3.960 0.000 0.000 0.226 173 G HA3 -0.413 3.547 3.960 0.000 0.000 0.226 173 G C 1.298 176.249 174.900 0.086 0.000 0.996 173 G CA 0.357 45.584 45.100 0.211 0.000 0.626 173 G HN 0.688 nan 8.290 nan 0.000 0.509 174 S N 0.183 115.767 115.700 -0.193 0.000 2.387 174 S HA 0.042 4.512 4.470 0.000 0.000 0.226 174 S C 2.338 176.875 174.600 -0.106 0.000 1.026 174 S CA 1.737 59.682 58.200 -0.426 0.000 0.972 174 S CB -0.348 62.200 63.200 -1.086 0.000 0.814 174 S HN 0.849 nan 8.310 nan 0.000 0.477 175 M N 1.889 121.493 119.600 0.006 0.000 2.073 175 M HA -0.207 4.273 4.480 0.000 0.000 0.258 175 M C 2.559 179.008 176.300 0.249 0.000 1.070 175 M CA 2.139 57.517 55.300 0.128 0.000 1.103 175 M CB -0.294 32.396 32.600 0.151 0.000 1.321 175 M HN 0.399 nan 8.290 nan 0.000 0.405 176 R N 0.181 120.809 120.500 0.213 0.000 2.096 176 R HA -0.202 4.138 4.340 0.000 0.000 0.240 176 R C 1.789 178.219 176.300 0.215 0.000 1.139 176 R CA 2.406 58.633 56.100 0.212 0.000 0.952 176 R CB -0.435 29.913 30.300 0.080 0.000 0.854 176 R HN 0.589 nan 8.270 nan 0.000 0.436 177 E N -0.282 119.987 120.200 0.115 0.000 2.265 177 E HA -0.177 4.173 4.350 0.000 0.000 0.196 177 E C 2.049 178.684 176.600 0.059 0.000 0.996 177 E CA 0.878 57.318 56.400 0.067 0.000 0.832 177 E CB 0.021 29.761 29.700 0.067 0.000 0.756 177 E HN 0.385 nan 8.360 nan 0.000 0.491 178 R N -0.020 120.518 120.500 0.062 0.000 2.236 178 R HA 0.022 4.362 4.340 0.000 0.000 0.208 178 R C 0.111 176.357 176.300 -0.090 0.000 1.036 178 R CA 0.077 56.157 56.100 -0.034 0.000 1.001 178 R CB 0.004 30.252 30.300 -0.088 0.000 0.896 178 R HN 0.033 nan 8.270 nan 0.000 0.464 179 F N 1.826 121.730 119.950 -0.075 0.000 2.541 179 F HA 0.090 4.617 4.527 0.000 0.000 0.378 179 F C -1.303 174.432 175.800 -0.108 0.000 1.068 179 F CA -2.097 55.847 58.000 -0.093 0.000 1.199 179 F CB 0.771 39.732 39.000 -0.066 0.000 1.091 179 F HN -0.156 nan 8.300 nan 0.000 0.555 180 P HA -0.210 nan 4.420 nan 0.000 0.216 180 P C 2.016 179.312 177.300 -0.007 0.000 1.150 180 P CA 1.278 64.352 63.100 -0.044 0.000 0.837 180 P CB 0.200 31.829 31.700 -0.117 0.000 0.786 181 I N -0.287 120.309 120.570 0.044 0.000 2.756 181 I HA -0.193 3.977 4.170 0.000 0.000 0.262 181 I C 1.825 177.920 176.117 -0.037 0.000 1.225 181 I CA 1.231 62.539 61.300 0.014 0.000 1.472 181 I CB -0.174 37.851 38.000 0.042 0.000 1.094 181 I HN 0.020 nan 8.210 nan 0.000 0.454 182 S N -0.190 115.495 115.700 -0.024 0.000 2.474 182 S HA -0.221 4.249 4.470 0.000 0.000 0.235 182 S C 1.703 176.203 174.600 -0.167 0.000 0.997 182 S CA 0.802 58.933 58.200 -0.115 0.000 0.949 182 S CB -0.366 62.801 63.200 -0.055 0.000 0.766 182 S HN 0.594 nan 8.310 nan 0.000 0.517 183 Q N 0.843 120.577 119.800 -0.110 0.000 2.291 183 Q HA -0.067 4.273 4.340 0.000 0.000 0.206 183 Q C 1.838 177.751 176.000 -0.144 0.000 0.976 183 Q CA 1.718 57.452 55.803 -0.115 0.000 0.875 183 Q CB -0.211 28.480 28.738 -0.078 0.000 0.927 183 Q HN 0.972 nan 8.270 nan 0.000 0.450 184 T N -4.920 109.543 114.554 -0.152 0.000 3.046 184 T HA 0.114 4.464 4.350 0.000 0.000 0.270 184 T C -0.168 174.428 174.700 -0.173 0.000 0.920 184 T CA -0.460 61.553 62.100 -0.145 0.000 0.874 184 T CB 0.626 69.448 68.868 -0.077 0.000 1.214 184 T HN -0.077 nan 8.240 nan 0.000 0.536 185 D N -0.628 119.655 120.400 -0.196 0.000 2.646 185 D HA 0.329 4.969 4.640 0.000 0.000 0.245 185 D C -0.741 175.449 176.300 -0.183 0.000 1.099 185 D CA -0.704 53.220 54.000 -0.127 0.000 0.849 185 D CB 1.813 42.586 40.800 -0.046 0.000 1.448 185 D HN 0.219 nan 8.370 nan 0.000 0.489 186 W N 3.041 124.322 121.300 -0.032 0.000 3.180 186 W HA 0.144 4.804 4.660 0.000 0.000 0.254 186 W C 1.341 177.814 176.519 -0.077 0.000 1.318 186 W CA -0.204 57.112 57.345 -0.048 0.000 1.608 186 W CB -0.051 29.390 29.460 -0.031 0.000 1.124 186 W HN 0.408 nan 8.180 nan 0.000 0.694 187 M N 1.150 120.815 119.600 0.109 0.000 2.253 187 M HA -0.290 4.191 4.480 0.000 0.000 0.199 187 M C -0.244 176.090 176.300 0.056 0.000 0.342 187 M CA 0.590 55.901 55.300 0.018 0.000 0.417 187 M CB -1.345 31.170 32.600 -0.141 0.000 1.338 187 M HN -0.059 nan 8.290 nan 0.000 0.920 188 Q N 0.441 120.304 119.800 0.106 0.000 2.327 188 Q HA 0.613 4.953 4.340 0.000 0.000 0.254 188 Q C 0.348 176.396 176.000 0.081 0.000 0.952 188 Q CA 0.316 56.166 55.803 0.077 0.000 0.884 188 Q CB 1.177 29.952 28.738 0.061 0.000 1.224 188 Q HN 0.514 nan 8.270 nan 0.000 0.422 189 A N 2.246 125.116 122.820 0.082 0.000 2.371 189 A HA 0.522 4.842 4.320 0.000 0.000 0.257 189 A C -0.015 177.603 177.584 0.056 0.000 1.089 189 A CA -0.071 52.043 52.037 0.128 0.000 0.794 189 A CB 0.347 19.451 19.000 0.172 0.000 1.029 189 A HN 0.780 nan 8.150 nan 0.000 0.488 190 S N 0.541 116.277 115.700 0.061 0.000 2.556 190 S HA 0.876 5.346 4.470 0.000 0.000 0.271 190 S C -0.003 174.561 174.600 -0.060 0.000 1.135 190 S CA 0.131 58.324 58.200 -0.011 0.000 0.858 190 S CB 1.083 64.304 63.200 0.034 0.000 1.114 190 S HN 2.784 nan 8.310 nan 0.000 0.468 191 G N 1.137 109.881 108.800 -0.093 0.000 2.698 191 G HA2 0.104 4.064 3.960 0.000 0.000 0.225 191 G HA3 0.104 4.064 3.960 0.000 0.000 0.225 191 G C -1.235 173.543 174.900 -0.203 0.000 1.345 191 G CA -0.351 44.713 45.100 -0.061 0.000 0.871 191 G HN 1.000 nan 8.290 nan 0.000 0.540 192 E N -1.266 118.927 120.200 -0.011 0.000 2.340 192 E HA 0.514 4.864 4.350 0.000 0.000 0.273 192 E C -0.808 175.915 176.600 0.205 0.000 0.891 192 E CA -1.088 55.340 56.400 0.046 0.000 0.757 192 E CB 2.551 32.267 29.700 0.026 0.000 1.231 192 E HN 0.511 nan 8.360 nan 0.000 0.439 193 L N 2.662 124.003 121.223 0.196 0.000 2.433 193 L HA 0.214 4.554 4.340 0.000 0.000 0.275 193 L C -0.479 176.378 176.870 -0.023 0.000 1.128 193 L CA 0.823 55.668 54.840 0.008 0.000 0.875 193 L CB -0.167 41.681 42.059 -0.352 0.000 1.171 193 L HN 0.426 nan 8.230 nan 0.000 0.463 194 R N 3.315 123.823 120.500 0.013 0.000 2.532 194 R HA 0.536 4.876 4.340 0.000 0.000 0.297 194 R C -1.370 174.940 176.300 0.018 0.000 0.984 194 R CA -0.776 55.332 56.100 0.013 0.000 0.884 194 R CB 1.580 31.902 30.300 0.038 0.000 1.182 194 R HN 0.423 nan 8.270 nan 0.000 0.442 195 V N 6.860 126.774 119.914 -0.001 0.000 2.529 195 V HA 0.022 4.142 4.120 0.000 0.000 0.292 195 V C 1.322 177.431 176.094 0.026 0.000 1.028 195 V CA 0.562 62.868 62.300 0.011 0.000 1.074 195 V CB 0.752 32.568 31.823 -0.011 0.000 0.958 195 V HN 0.776 nan 8.190 nan 0.000 0.481 196 I N 2.017 122.613 120.570 0.043 0.000 4.288 196 I HA 0.707 4.877 4.170 0.000 0.000 0.331 196 I C 0.666 176.806 176.117 0.038 0.000 1.322 196 I CA 0.106 61.430 61.300 0.040 0.000 1.149 196 I CB 0.525 38.553 38.000 0.047 0.000 1.112 196 I HN 0.513 nan 8.210 nan 0.000 0.403 197 A N 1.117 123.963 122.820 0.044 0.000 2.488 197 A HA 0.751 5.071 4.320 0.000 0.000 0.295 197 A C 0.080 177.686 177.584 0.037 0.000 1.045 197 A CA -0.037 52.024 52.037 0.039 0.000 0.703 197 A CB 0.615 19.645 19.000 0.049 0.000 1.271 197 A HN 0.929 nan 8.150 nan 0.000 0.400 198 G N 0.920 109.733 108.800 0.022 0.000 2.725 198 G HA2 0.331 4.291 3.960 0.000 0.000 0.220 198 G HA3 0.331 4.291 3.960 0.000 0.000 0.220 198 G C -0.804 174.098 174.900 0.002 0.000 1.357 198 G CA 0.309 45.417 45.100 0.013 0.000 0.866 198 G HN 1.813 nan 8.290 nan 0.000 0.548 199 D N -0.458 119.938 120.400 -0.007 0.000 2.855 199 D HA 0.605 5.245 4.640 0.000 0.000 0.241 199 D C -0.770 175.510 176.300 -0.033 0.000 1.277 199 D CA -1.199 52.788 54.000 -0.021 0.000 0.918 199 D CB 1.994 42.782 40.800 -0.019 0.000 1.462 199 D HN 0.148 nan 8.370 nan 0.000 0.559 200 P HA -0.073 nan 4.420 nan 0.000 0.218 200 P C 0.907 178.164 177.300 -0.071 0.000 1.149 200 P CA 0.674 63.721 63.100 -0.088 0.000 0.817 200 P CB 0.160 31.780 31.700 -0.133 0.000 0.785 201 A N -0.553 122.235 122.820 -0.053 0.000 2.235 201 A HA 0.099 4.419 4.320 0.000 0.000 0.208 201 A C 1.864 179.432 177.584 -0.026 0.000 1.172 201 A CA 0.754 52.767 52.037 -0.040 0.000 0.786 201 A CB -0.770 18.209 19.000 -0.034 0.000 0.804 201 A HN 0.132 nan 8.150 nan 0.000 0.479 202 V N -1.893 118.006 119.914 -0.025 0.000 3.556 202 V HA 0.399 4.519 4.120 0.000 0.000 0.287 202 V C 1.392 177.478 176.094 -0.013 0.000 1.422 202 V CA 0.455 62.746 62.300 -0.016 0.000 1.038 202 V CB -0.850 30.964 31.823 -0.014 0.000 0.850 202 V HN 0.973 nan 8.190 nan 0.000 0.437 203 G N 0.671 109.459 108.800 -0.019 0.000 2.553 203 G HA2 0.251 4.211 3.960 0.000 0.000 0.242 203 G HA3 0.251 4.211 3.960 0.000 0.000 0.242 203 G C 0.662 175.559 174.900 -0.005 0.000 1.277 203 G CA -0.280 44.812 45.100 -0.012 0.000 0.910 203 G HN 1.788 nan 8.290 nan 0.000 0.576 204 G N -0.808 107.990 108.800 -0.002 0.000 2.569 204 G HA2 -0.002 3.958 3.960 0.000 0.000 0.259 204 G HA3 -0.002 3.958 3.960 0.000 0.000 0.259 204 G C 0.180 175.082 174.900 0.003 0.000 1.263 204 G CA 0.932 46.026 45.100 -0.010 0.000 0.928 204 G HN 1.425 nan 8.290 nan 0.000 0.572 205 R N -0.608 119.887 120.500 -0.008 0.000 2.298 205 R HA 0.526 4.867 4.340 0.000 0.000 0.310 205 R C -0.347 175.987 176.300 0.058 0.000 1.068 205 R CA -0.313 55.797 56.100 0.017 0.000 0.957 205 R CB 1.288 31.577 30.300 -0.020 0.000 1.003 205 R HN 0.459 nan 8.270 nan 0.000 0.454 206 V N 3.922 123.910 119.914 0.124 0.000 2.638 206 V HA 0.376 4.496 4.120 0.000 0.000 0.306 206 V C -0.510 175.719 176.094 0.225 0.000 1.052 206 V CA -0.885 61.495 62.300 0.133 0.000 0.885 206 V CB 2.172 34.044 31.823 0.081 0.000 0.999 206 V HN 0.410 nan 8.190 nan 0.000 0.424 207 V N 4.949 124.965 119.914 0.170 0.000 2.448 207 V HA 0.548 4.668 4.120 0.000 0.000 0.295 207 V C -0.323 175.874 176.094 0.171 0.000 1.025 207 V CA -0.610 61.806 62.300 0.193 0.000 0.859 207 V CB 2.017 33.922 31.823 0.135 0.000 0.988 207 V HN 0.619 nan 8.190 nan 0.000 0.431 208 V N 5.180 125.237 119.914 0.238 0.000 2.459 208 V HA 0.503 4.624 4.120 0.000 0.000 0.295 208 V C 0.214 176.442 176.094 0.223 0.000 1.029 208 V CA -0.766 61.651 62.300 0.195 0.000 0.874 208 V CB 1.796 33.726 31.823 0.179 0.000 0.985 208 V HN 0.847 nan 8.190 nan 0.000 0.438 209 R N 2.720 123.309 120.500 0.149 0.000 2.254 209 R HA 0.547 4.887 4.340 0.000 0.000 0.318 209 R C 0.486 176.895 176.300 0.182 0.000 1.031 209 R CA -0.119 56.064 56.100 0.139 0.000 0.905 209 R CB 1.129 31.486 30.300 0.095 0.000 1.050 209 R HN 0.933 nan 8.270 nan 0.000 0.456 210 G N 1.823 110.757 108.800 0.223 0.000 2.621 210 G HA2 0.206 4.166 3.960 0.000 0.000 0.271 210 G HA3 0.206 4.166 3.960 0.000 0.000 0.271 210 G C -0.780 174.229 174.900 0.182 0.000 1.236 210 G CA -0.388 44.853 45.100 0.234 0.000 0.958 210 G HN 0.842 nan 8.290 nan 0.000 0.512 211 H N -2.484 116.720 119.070 0.222 0.000 2.855 211 H HA 0.560 5.116 4.556 0.000 0.000 0.363 211 H C -1.092 174.364 175.328 0.213 0.000 1.185 211 H CA -1.234 54.924 56.048 0.183 0.000 1.174 211 H CB 0.623 30.479 29.762 0.157 0.000 1.857 211 H HN 0.236 nan 8.280 nan 0.000 0.565 212 D N 1.301 121.935 120.400 0.389 0.000 2.493 212 D HA 0.020 4.661 4.640 0.000 0.000 0.240 212 D C 0.132 176.638 176.300 0.343 0.000 1.142 212 D CA 0.769 54.948 54.000 0.298 0.000 0.872 212 D CB -0.063 40.864 40.800 0.212 0.000 1.173 212 D HN 0.630 nan 8.370 nan 0.000 0.467 213 N N 0.951 119.789 118.700 0.229 0.000 2.747 213 N HA -0.216 4.524 4.740 0.000 0.000 0.249 213 N C -0.206 175.414 175.510 0.183 0.000 1.107 213 N CA 0.353 53.493 53.050 0.151 0.000 0.707 213 N CB -1.421 37.128 38.487 0.104 0.000 1.054 213 N HN 0.536 nan 8.380 nan 0.000 0.555 214 I N 0.691 121.378 120.570 0.195 0.000 2.815 214 I HA 0.031 4.201 4.170 0.000 0.000 0.291 214 I C 1.163 177.385 176.117 0.175 0.000 1.209 214 I CA 0.484 61.917 61.300 0.222 0.000 1.431 214 I CB 0.423 38.577 38.000 0.257 0.000 1.351 214 I HN 0.247 nan 8.210 nan 0.000 0.585 215 A N 7.247 130.181 122.820 0.189 0.000 2.337 215 A HA 0.769 5.089 4.320 0.000 0.000 0.329 215 A C -1.074 176.640 177.584 0.217 0.000 1.146 215 A CA -0.505 51.578 52.037 0.077 0.000 0.800 215 A CB 1.472 20.494 19.000 0.038 0.000 1.220 215 A HN 0.569 nan 8.150 nan 0.000 0.472 216 L N 2.794 124.111 121.223 0.156 0.000 2.376 216 L HA 0.713 5.053 4.340 0.000 0.000 0.275 216 L C -1.005 175.950 176.870 0.141 0.000 0.987 216 L CA -0.383 54.554 54.840 0.163 0.000 0.828 216 L CB 1.294 43.535 42.059 0.303 0.000 1.249 216 L HN 0.688 nan 8.230 nan 0.000 0.409 217 I N 5.031 125.676 120.570 0.123 0.000 2.377 217 I HA 0.528 4.698 4.170 0.000 0.000 0.293 217 I C -0.702 175.511 176.117 0.160 0.000 0.987 217 I CA -0.632 60.725 61.300 0.095 0.000 1.185 217 I CB 0.771 38.777 38.000 0.009 0.000 1.341 217 I HN 0.837 nan 8.210 nan 0.000 0.455 218 R N 5.876 126.496 120.500 0.199 0.000 2.337 218 R HA 0.450 4.790 4.340 0.000 0.000 0.319 218 R C -1.487 174.915 176.300 0.170 0.000 0.954 218 R CA -0.317 55.943 56.100 0.267 0.000 0.840 218 R CB 1.411 31.904 30.300 0.322 0.000 1.164 218 R HN 0.652 nan 8.270 nan 0.000 0.472 219 S N 2.794 118.588 115.700 0.156 0.000 2.552 219 S HA 0.707 5.177 4.470 0.000 0.000 0.314 219 S C -0.690 173.900 174.600 -0.016 0.000 1.099 219 S CA -0.467 57.742 58.200 0.014 0.000 1.070 219 S CB 1.486 64.758 63.200 0.120 0.000 0.998 219 S HN 0.817 nan 8.310 nan 0.000 0.474 220 G N 2.724 111.219 108.800 -0.508 0.000 2.569 220 G HA2 0.676 4.636 3.960 0.000 0.000 0.300 220 G HA3 0.676 4.636 3.960 0.000 0.000 0.300 220 G C -1.925 172.975 174.900 -0.000 0.000 1.269 220 G CA -0.738 44.238 45.100 -0.207 0.000 0.959 220 G HN 0.590 nan 8.290 nan 0.000 0.478 221 Q N 0.166 120.146 119.800 0.300 0.000 2.305 221 Q HA 0.517 4.857 4.340 0.000 0.000 0.271 221 Q C -1.663 174.546 176.000 0.348 0.000 1.046 221 Q CA -0.744 55.188 55.803 0.214 0.000 0.798 221 Q CB 3.037 31.724 28.738 -0.084 0.000 1.286 221 Q HN 0.501 nan 8.270 nan 0.000 0.435 222 D N 1.601 122.160 120.400 0.266 0.000 2.575 222 D HA 0.305 4.946 4.640 0.000 0.000 0.250 222 D C -1.117 175.274 176.300 0.153 0.000 1.279 222 D CA -0.661 53.419 54.000 0.132 0.000 0.925 222 D CB 0.567 41.380 40.800 0.022 0.000 1.261 222 D HN 0.756 nan 8.370 nan 0.000 0.567 223 W N 3.676 124.936 121.300 -0.066 0.000 2.684 223 W HA 0.577 5.237 4.660 0.000 0.000 0.381 223 W C 0.855 177.380 176.519 0.010 0.000 0.975 223 W CA -0.011 57.320 57.345 -0.023 0.000 1.789 223 W CB -0.223 29.251 29.460 0.024 0.000 1.161 223 W HN 0.323 nan 8.180 nan 0.000 0.564 224 A N 1.289 123.911 122.820 -0.329 0.000 1.908 224 A HA -0.193 4.127 4.320 0.000 0.000 0.218 224 A C 1.625 179.141 177.584 -0.113 0.000 1.181 224 A CA 2.223 54.084 52.037 -0.293 0.000 0.627 224 A CB -0.553 18.275 19.000 -0.287 0.000 0.818 224 A HN 0.305 nan 8.150 nan 0.000 0.445 225 D N -0.656 119.698 120.400 -0.076 0.000 2.369 225 D HA 0.384 5.024 4.640 0.000 0.000 0.211 225 D C 0.610 176.910 176.300 -0.001 0.000 1.077 225 D CA 0.597 54.572 54.000 -0.042 0.000 0.842 225 D CB 0.071 40.833 40.800 -0.064 0.000 0.947 225 D HN 0.428 nan 8.370 nan 0.000 0.509 226 A N 1.012 123.857 122.820 0.041 0.000 2.386 226 A HA 0.144 4.464 4.320 0.000 0.000 0.248 226 A C 0.850 178.480 177.584 0.077 0.000 1.082 226 A CA -0.223 51.859 52.037 0.074 0.000 0.789 226 A CB 0.778 19.861 19.000 0.138 0.000 1.025 226 A HN -0.132 nan 8.150 nan 0.000 0.490 227 E N 0.302 120.540 120.200 0.063 0.000 2.409 227 E HA 0.262 4.612 4.350 0.000 0.000 0.257 227 E C 1.544 178.191 176.600 0.079 0.000 1.150 227 E CA 0.563 56.998 56.400 0.058 0.000 0.942 227 E CB 0.471 30.196 29.700 0.041 0.000 0.979 227 E HN 0.674 nan 8.360 nan 0.000 0.447 228 A N 2.199 125.060 122.820 0.069 0.000 1.892 228 A HA -0.255 4.065 4.320 0.000 0.000 0.218 228 A C 1.595 179.222 177.584 0.073 0.000 1.188 228 A CA 2.291 54.374 52.037 0.076 0.000 0.631 228 A CB -0.615 18.420 19.000 0.059 0.000 0.822 228 A HN 0.726 nan 8.150 nan 0.000 0.447 229 D N -0.193 120.241 120.400 0.056 0.000 2.123 229 D HA -0.213 4.427 4.640 0.000 0.000 0.196 229 D C 1.562 177.897 176.300 0.059 0.000 0.992 229 D CA 1.710 55.739 54.000 0.048 0.000 0.833 229 D CB -0.749 40.072 40.800 0.034 0.000 0.954 229 D HN 0.654 nan 8.370 nan 0.000 0.455 230 E N 0.012 120.257 120.200 0.075 0.000 2.158 230 E HA -0.018 4.332 4.350 0.000 0.000 0.191 230 E C 2.422 179.109 176.600 0.145 0.000 0.982 230 E CA 0.160 56.617 56.400 0.096 0.000 0.823 230 E CB 0.084 29.839 29.700 0.092 0.000 0.766 230 E HN 0.286 nan 8.360 nan 0.000 0.468 231 R N 0.321 120.920 120.500 0.165 0.000 2.081 231 R HA -0.070 4.270 4.340 0.000 0.000 0.235 231 R C 2.480 178.845 176.300 0.107 0.000 1.131 231 R CA 1.342 57.570 56.100 0.213 0.000 0.960 231 R CB -0.112 30.346 30.300 0.263 0.000 0.856 231 R HN -0.018 nan 8.270 nan 0.000 0.436 232 S N 1.086 116.831 115.700 0.075 0.000 2.383 232 S HA -0.101 4.369 4.470 0.000 0.000 0.227 232 S C 1.771 176.376 174.600 0.009 0.000 1.026 232 S CA 0.811 59.026 58.200 0.026 0.000 0.981 232 S CB -0.196 63.021 63.200 0.028 0.000 0.818 232 S HN 0.184 nan 8.310 nan 0.000 0.472 233 L N 0.841 122.090 121.223 0.044 0.000 2.042 233 L HA -0.134 4.206 4.340 0.000 0.000 0.210 233 L C 1.988 178.893 176.870 0.057 0.000 1.076 233 L CA 1.881 56.749 54.840 0.047 0.000 0.749 233 L CB -0.879 41.219 42.059 0.066 0.000 0.893 233 L HN 0.360 nan 8.230 nan 0.000 0.432 234 Y N -0.418 119.852 120.300 -0.050 0.000 2.130 234 Y HA -0.123 4.427 4.550 0.000 0.000 0.287 234 Y C 2.227 178.012 175.900 -0.191 0.000 1.124 234 Y CA 1.984 60.014 58.100 -0.116 0.000 1.118 234 Y CB -0.412 37.936 38.460 -0.186 0.000 0.994 234 Y HN 0.161 nan 8.280 nan 0.000 0.497 235 L N -0.162 120.807 121.223 -0.423 0.000 2.141 235 L HA -0.152 4.188 4.340 0.000 0.000 0.209 235 L C 1.546 178.234 176.870 -0.304 0.000 1.094 235 L CA 1.424 55.970 54.840 -0.490 0.000 0.763 235 L CB -0.325 41.572 42.059 -0.270 0.000 0.908 235 L HN 0.259 nan 8.230 nan 0.000 0.437 236 D N -1.295 118.995 120.400 -0.183 0.000 2.379 236 D HA -0.039 4.601 4.640 0.000 0.000 0.218 236 D C 1.982 178.226 176.300 -0.094 0.000 1.006 236 D CA 0.567 54.501 54.000 -0.109 0.000 0.893 236 D CB 0.369 41.136 40.800 -0.055 0.000 1.019 236 D HN 0.201 nan 8.370 nan 0.000 0.503 237 E N 0.084 120.231 120.200 -0.089 0.000 2.290 237 E HA 0.181 4.531 4.350 0.000 0.000 0.197 237 E C 2.130 178.703 176.600 -0.045 0.000 0.948 237 E CA 0.138 56.510 56.400 -0.046 0.000 0.895 237 E CB 1.048 30.740 29.700 -0.014 0.000 0.865 237 E HN 0.305 nan 8.360 nan 0.000 0.486 238 I N 0.148 120.662 120.570 -0.092 0.000 2.899 238 I HA -0.076 4.094 4.170 0.000 0.000 0.257 238 I C 2.187 178.217 176.117 -0.146 0.000 1.115 238 I CA 0.070 61.337 61.300 -0.056 0.000 1.451 238 I CB 0.043 38.089 38.000 0.076 0.000 1.251 238 I HN 0.004 nan 8.210 nan 0.000 0.456 239 L N 2.656 123.633 121.223 -0.410 0.000 2.013 239 L HA -0.109 4.231 4.340 0.000 0.000 0.212 239 L C -0.642 176.157 176.870 -0.119 0.000 1.073 239 L CA 2.566 57.179 54.840 -0.378 0.000 0.753 239 L CB -1.632 40.037 42.059 -0.650 0.000 0.890 239 L HN 0.052 nan 8.230 nan 0.000 0.432 240 P HA -0.117 nan 4.420 nan 0.000 0.216 240 P C 1.533 178.840 177.300 0.012 0.000 1.150 240 P CA 1.908 64.992 63.100 -0.026 0.000 0.837 240 P CB -0.140 31.542 31.700 -0.030 0.000 0.786 241 T N -0.377 114.183 114.554 0.010 0.000 2.851 241 T HA -0.078 4.273 4.350 0.000 0.000 0.262 241 T C 1.656 176.399 174.700 0.072 0.000 1.043 241 T CA 0.687 62.814 62.100 0.045 0.000 1.140 241 T CB -0.887 68.006 68.868 0.042 0.000 0.872 241 T HN -0.004 nan 8.240 nan 0.000 0.446 242 L N 1.583 122.837 121.223 0.052 0.000 2.012 242 L HA -0.103 4.237 4.340 0.000 0.000 0.210 242 L C 2.513 179.347 176.870 -0.059 0.000 1.073 242 L CA 1.909 56.767 54.840 0.030 0.000 0.748 242 L CB -0.890 41.191 42.059 0.038 0.000 0.891 242 L HN 0.112 nan 8.230 nan 0.000 0.431 243 Q N -0.577 119.227 119.800 0.007 0.000 2.077 243 Q HA -0.239 4.101 4.340 0.000 0.000 0.206 243 Q C 2.523 178.571 176.000 0.080 0.000 0.989 243 Q CA 2.386 58.236 55.803 0.077 0.000 0.853 243 Q CB -0.779 28.053 28.738 0.156 0.000 0.907 243 Q HN 0.616 nan 8.270 nan 0.000 0.418 244 S N -1.143 114.616 115.700 0.099 0.000 2.365 244 S HA -0.155 4.315 4.470 0.000 0.000 0.225 244 S C 1.846 176.568 174.600 0.203 0.000 1.039 244 S CA 1.589 59.874 58.200 0.142 0.000 1.033 244 S CB -0.899 62.379 63.200 0.130 0.000 0.887 244 S HN 0.670 nan 8.310 nan 0.000 0.447 245 G N 0.947 109.873 108.800 0.210 0.000 2.408 245 G HA2 -0.105 3.855 3.960 0.000 0.000 0.217 245 G HA3 -0.105 3.855 3.960 0.000 0.000 0.217 245 G C 1.456 176.483 174.900 0.212 0.000 1.150 245 G CA 0.816 46.114 45.100 0.331 0.000 0.776 245 G HN 0.418 nan 8.290 nan 0.000 0.542 246 M N 1.089 120.705 119.600 0.026 0.000 2.156 246 M HA 0.020 4.500 4.480 0.000 0.000 0.264 246 M C 1.962 178.264 176.300 0.002 0.000 1.067 246 M CA 0.910 56.158 55.300 -0.088 0.000 1.131 246 M CB -0.941 31.458 32.600 -0.335 0.000 1.368 246 M HN 0.080 nan 8.290 nan 0.000 0.416 247 D N 0.020 120.464 120.400 0.073 0.000 2.144 247 D HA -0.159 4.481 4.640 0.000 0.000 0.199 247 D C 1.791 178.130 176.300 0.064 0.000 0.984 247 D CA 0.959 55.008 54.000 0.081 0.000 0.834 247 D CB -0.472 40.395 40.800 0.113 0.000 0.955 247 D HN 0.303 nan 8.370 nan 0.000 0.465 248 F N 1.307 121.253 119.950 -0.007 0.000 2.069 248 F HA -0.151 4.376 4.527 0.000 0.000 0.298 248 F C 2.099 177.823 175.800 -0.126 0.000 1.113 248 F CA 1.284 59.269 58.000 -0.025 0.000 1.214 248 F CB -0.296 38.703 39.000 -0.001 0.000 0.978 248 F HN -0.115 nan 8.300 nan 0.000 0.474 249 L N 0.055 121.182 121.223 -0.159 0.000 2.083 249 L HA -0.188 4.152 4.340 0.000 0.000 0.209 249 L C 2.706 179.345 176.870 -0.385 0.000 1.083 249 L CA 1.512 56.101 54.840 -0.417 0.000 0.752 249 L CB -0.765 41.011 42.059 -0.471 0.000 0.899 249 L HN 0.142 nan 8.230 nan 0.000 0.433 250 R N 0.123 120.483 120.500 -0.234 0.000 2.120 250 R HA -0.163 4.177 4.340 0.000 0.000 0.234 250 R C 0.982 177.172 176.300 -0.184 0.000 1.123 250 R CA 1.776 57.775 56.100 -0.168 0.000 0.975 250 R CB 0.076 30.339 30.300 -0.062 0.000 0.866 250 R HN 0.350 nan 8.270 nan 0.000 0.446 251 D N -1.223 119.044 120.400 -0.221 0.000 2.449 251 D HA 0.077 4.717 4.640 0.000 0.000 0.210 251 D C 0.082 176.210 176.300 -0.287 0.000 1.094 251 D CA 0.225 54.107 54.000 -0.197 0.000 0.846 251 D CB 0.448 41.176 40.800 -0.120 0.000 1.003 251 D HN 0.198 nan 8.370 nan 0.000 0.504 252 N N 0.325 118.735 118.700 -0.483 0.000 2.365 252 N HA 0.098 4.838 4.740 0.000 0.000 0.257 252 N C 1.465 176.683 175.510 -0.487 0.000 1.287 252 N CA -0.037 52.681 53.050 -0.554 0.000 0.882 252 N CB 1.627 39.498 38.487 -1.027 0.000 1.250 252 N HN 0.025 nan 8.380 nan 0.000 0.507 253 G N 2.832 111.386 108.800 -0.410 0.000 2.514 253 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 253 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 253 G C -0.770 173.945 174.900 -0.307 0.000 1.198 253 G CA 0.973 45.829 45.100 -0.407 0.000 0.780 253 G HN 0.262 nan 8.290 nan 0.000 0.565 254 P HA -0.044 nan 4.420 nan 0.000 0.216 254 P C 2.118 179.358 177.300 -0.099 0.000 1.150 254 P CA 1.944 64.970 63.100 -0.123 0.000 0.837 254 P CB -0.179 31.470 31.700 -0.085 0.000 0.786 255 A N -0.617 122.142 122.820 -0.102 0.000 2.019 255 A HA -0.110 4.210 4.320 0.000 0.000 0.219 255 A C 1.982 179.574 177.584 0.014 0.000 1.164 255 A CA 2.124 54.140 52.037 -0.035 0.000 0.644 255 A CB -1.338 17.648 19.000 -0.023 0.000 0.805 255 A HN 0.248 nan 8.150 nan 0.000 0.449 256 V N -5.584 114.316 119.914 -0.023 0.000 3.556 256 V HA 0.591 4.711 4.120 0.000 0.000 0.287 256 V C 1.188 177.327 176.094 0.076 0.000 1.422 256 V CA 0.689 63.049 62.300 0.100 0.000 1.038 256 V CB -0.420 31.544 31.823 0.235 0.000 0.850 256 V HN 1.464 nan 8.190 nan 0.000 0.437 257 G N -0.097 108.630 108.800 -0.121 0.000 2.131 257 G HA2 -0.244 3.716 3.960 0.000 0.000 0.201 257 G HA3 -0.244 3.716 3.960 0.000 0.000 0.201 257 G C 0.055 174.651 174.900 -0.507 0.000 1.000 257 G CA -0.001 44.987 45.100 -0.186 0.000 0.680 257 G HN 1.013 nan 8.290 nan 0.000 0.514 258 C N 1.458 120.250 119.300 -0.846 0.000 2.223 258 C HA 0.695 5.155 4.460 0.000 0.000 0.324 258 C C 1.832 176.424 174.990 -0.663 0.000 1.196 258 C CA -0.871 57.367 59.018 -1.301 0.000 1.628 258 C CB -1.162 25.522 27.740 -1.759 0.000 2.229 258 C HN 0.358 nan 8.230 nan 0.000 0.486 259 Y N 3.116 123.163 120.300 -0.421 0.000 2.242 259 Y HA 0.087 4.637 4.550 0.000 0.000 0.291 259 Y C 1.823 177.542 175.900 -0.303 0.000 1.137 259 Y CA 1.525 59.456 58.100 -0.282 0.000 1.181 259 Y CB -0.153 38.185 38.460 -0.203 0.000 0.989 259 Y HN 0.671 nan 8.280 nan 0.000 0.527 260 S N -0.466 115.145 115.700 -0.148 0.000 2.603 260 S HA 0.447 4.917 4.470 0.000 0.000 0.274 260 S C -1.656 172.848 174.600 -0.160 0.000 1.168 260 S CA -0.831 57.280 58.200 -0.149 0.000 0.963 260 S CB 0.799 63.914 63.200 -0.142 0.000 1.078 260 S HN 0.237 nan 8.310 nan 0.000 0.477 261 N N 2.500 121.098 118.700 -0.169 0.000 2.399 261 N HA 0.533 5.273 4.740 0.000 0.000 0.284 261 N C -1.281 174.181 175.510 -0.081 0.000 1.025 261 N CA -0.480 52.485 53.050 -0.143 0.000 0.885 261 N CB 1.150 39.501 38.487 -0.227 0.000 1.339 261 N HN 0.592 nan 8.380 nan 0.000 0.487 262 R N 2.185 122.648 120.500 -0.061 0.000 2.599 262 R HA 0.473 4.813 4.340 0.000 0.000 0.295 262 R C -1.411 174.884 176.300 -0.008 0.000 0.963 262 R CA -0.773 55.219 56.100 -0.180 0.000 0.883 262 R CB 1.694 31.790 30.300 -0.339 0.000 1.171 262 R HN 0.371 nan 8.270 nan 0.000 0.450 263 F N 4.301 124.119 119.950 -0.220 0.000 2.434 263 F HA 0.377 4.904 4.527 0.000 0.000 0.355 263 F C -0.698 175.057 175.800 -0.076 0.000 1.115 263 F CA -1.215 56.741 58.000 -0.073 0.000 1.010 263 F CB 1.161 40.172 39.000 0.018 0.000 1.234 263 F HN 0.257 nan 8.300 nan 0.000 0.439 264 V N 3.930 123.712 119.914 -0.221 0.000 2.815 264 V HA 0.723 4.843 4.120 0.000 0.000 0.314 264 V C -0.989 174.965 176.094 -0.233 0.000 1.064 264 V CA -1.007 61.165 62.300 -0.214 0.000 0.952 264 V CB 1.967 33.661 31.823 -0.214 0.000 1.020 264 V HN 0.792 nan 8.190 nan 0.000 0.439 265 R N 2.456 122.930 120.500 -0.043 0.000 2.494 265 R HA 0.504 4.844 4.340 0.000 0.000 0.305 265 R C -0.255 176.156 176.300 0.185 0.000 0.959 265 R CA -0.473 55.650 56.100 0.038 0.000 0.864 265 R CB 1.308 31.581 30.300 -0.044 0.000 1.159 265 R HN 0.971 nan 8.270 nan 0.000 0.446 266 N N 2.866 121.668 118.700 0.169 0.000 2.441 266 N HA 0.192 4.932 4.740 0.000 0.000 0.251 266 N C -0.494 175.159 175.510 0.239 0.000 1.242 266 N CA 0.359 53.530 53.050 0.201 0.000 0.898 266 N CB 0.588 39.181 38.487 0.175 0.000 1.100 266 N HN 0.429 nan 8.380 nan 0.000 0.443 267 I N -2.540 118.150 120.570 0.200 0.000 2.969 267 I HA 0.553 4.723 4.170 0.000 0.000 0.307 267 I C -0.622 175.543 176.117 0.080 0.000 1.149 267 I CA -1.288 60.096 61.300 0.140 0.000 1.008 267 I CB 1.980 40.044 38.000 0.106 0.000 1.232 267 I HN 0.380 nan 8.210 nan 0.000 0.435 268 D N 3.012 123.431 120.400 0.032 0.000 2.447 268 D HA 0.106 4.746 4.640 0.000 0.000 0.265 268 D C 0.833 177.144 176.300 0.018 0.000 1.250 268 D CA -0.372 53.640 54.000 0.020 0.000 1.046 268 D CB 0.862 41.662 40.800 -0.001 0.000 1.095 268 D HN 0.669 nan 8.370 nan 0.000 0.555 269 I N -0.575 120.003 120.570 0.013 0.000 2.700 269 I HA -0.171 3.999 4.170 0.000 0.000 0.261 269 I C 0.830 176.942 176.117 -0.010 0.000 1.219 269 I CA 1.294 62.599 61.300 0.009 0.000 1.463 269 I CB -0.179 37.826 38.000 0.007 0.000 1.092 269 I HN 0.247 nan 8.210 nan 0.000 0.452 270 D N -0.067 120.318 120.400 -0.024 0.000 2.369 270 D HA 0.222 4.862 4.640 0.000 0.000 0.211 270 D C 1.583 177.839 176.300 -0.072 0.000 1.077 270 D CA 0.875 54.849 54.000 -0.043 0.000 0.842 270 D CB 0.524 41.298 40.800 -0.043 0.000 0.947 270 D HN 0.407 nan 8.370 nan 0.000 0.509 271 G N 1.448 110.201 108.800 -0.078 0.000 2.176 271 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 271 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 271 G C 0.229 174.946 174.900 -0.304 0.000 0.979 271 G CA -0.453 44.554 45.100 -0.155 0.000 0.641 271 G HN 0.193 nan 8.290 nan 0.000 0.530 272 N N 0.486 119.065 118.700 -0.202 0.000 2.497 272 N HA 0.397 5.137 4.740 0.000 0.000 0.271 272 N C 0.104 175.535 175.510 -0.132 0.000 1.142 272 N CA 0.066 52.990 53.050 -0.209 0.000 0.965 272 N CB 0.332 38.766 38.487 -0.088 0.000 1.077 272 N HN 0.037 nan 8.380 nan 0.000 0.462 273 F N 1.644 121.590 119.950 -0.007 0.000 2.529 273 F HA 0.179 4.706 4.527 0.000 0.000 0.365 273 F C 1.018 176.812 175.800 -0.010 0.000 1.102 273 F CA -0.163 57.842 58.000 0.009 0.000 1.271 273 F CB 0.197 39.217 39.000 0.035 0.000 1.120 273 F HN 0.121 nan 8.300 nan 0.000 0.579 274 L N 2.627 123.966 121.223 0.193 0.000 2.332 274 L HA 0.397 4.737 4.340 0.000 0.000 0.269 274 L C 0.036 176.809 176.870 -0.160 0.000 1.016 274 L CA -1.002 53.841 54.840 0.005 0.000 0.809 274 L CB 1.059 43.107 42.059 -0.019 0.000 1.280 274 L HN 0.337 nan 8.230 nan 0.000 0.447 275 D N 2.608 122.750 120.400 -0.431 0.000 2.994 275 D HA 0.413 5.053 4.640 0.000 0.000 0.240 275 D C -0.767 174.625 176.300 -1.513 0.000 1.195 275 D CA 0.354 53.630 54.000 -1.207 0.000 0.957 275 D CB -0.135 39.900 40.800 -1.275 0.000 1.105 275 D HN 0.077 nan 8.370 nan 0.000 0.477 276 L N 0.042 120.818 121.223 -0.744 0.000 2.434 276 L HA 0.491 4.831 4.340 0.000 0.000 0.260 276 L C -0.044 176.922 176.870 0.160 0.000 0.983 276 L CA -0.619 54.086 54.840 -0.225 0.000 0.820 276 L CB 2.261 44.317 42.059 -0.006 0.000 1.361 276 L HN -0.045 nan 8.230 nan 0.000 0.410 277 S N 0.262 116.217 115.700 0.426 0.000 2.596 277 S HA 0.926 5.396 4.470 0.000 0.000 0.270 277 S C -1.504 173.416 174.600 0.533 0.000 1.155 277 S CA -0.814 57.606 58.200 0.367 0.000 0.827 277 S CB 2.061 65.462 63.200 0.336 0.000 1.130 277 S HN 0.674 nan 8.310 nan 0.000 0.467 278 Y N -1.050 119.450 120.300 0.333 0.000 2.624 278 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 278 Y C -0.926 175.244 175.900 0.451 0.000 1.155 278 Y CA -1.139 57.188 58.100 0.378 0.000 1.046 278 Y CB 0.711 39.370 38.460 0.331 0.000 1.316 278 Y HN 0.865 nan 8.280 nan 0.000 0.457 279 N N 1.651 120.695 118.700 0.574 0.000 2.514 279 N HA 0.439 5.179 4.740 0.000 0.000 0.277 279 N C -1.326 174.422 175.510 0.397 0.000 1.126 279 N CA -0.326 52.967 53.050 0.404 0.000 0.978 279 N CB 0.680 39.310 38.487 0.239 0.000 1.106 279 N HN 0.723 nan 8.380 nan 0.000 0.461 280 I N 2.245 122.972 120.570 0.260 0.000 2.390 280 I HA 0.317 4.488 4.170 0.000 0.000 0.283 280 I C 0.302 176.476 176.117 0.094 0.000 1.016 280 I CA -0.721 60.695 61.300 0.193 0.000 1.151 280 I CB 1.753 39.833 38.000 0.133 0.000 1.293 280 I HN 0.503 nan 8.210 nan 0.000 0.458 281 G N 4.297 113.148 108.800 0.086 0.000 2.574 281 G HA2 0.537 4.497 3.960 0.000 0.000 0.306 281 G HA3 0.537 4.497 3.960 0.000 0.000 0.306 281 G C -1.217 173.734 174.900 0.084 0.000 1.334 281 G CA -0.417 44.741 45.100 0.096 0.000 0.954 281 G HN 0.544 nan 8.290 nan 0.000 0.500 282 H N 0.985 120.057 119.070 0.004 0.000 2.517 282 H HA 0.487 5.043 4.556 0.000 0.000 0.317 282 H C -0.981 174.291 175.328 -0.093 0.000 1.080 282 H CA 0.080 56.185 56.048 0.095 0.000 1.301 282 H CB 1.110 30.904 29.762 0.053 0.000 1.425 282 H HN 0.568 nan 8.280 nan 0.000 0.471 283 W N 0.982 122.313 121.300 0.052 0.000 2.761 283 W HA 0.502 5.162 4.660 0.000 0.000 0.340 283 W C 0.812 177.202 176.519 -0.216 0.000 1.072 283 W CA -0.790 56.465 57.345 -0.150 0.000 1.215 283 W CB 1.419 30.812 29.460 -0.111 0.000 1.420 283 W HN 0.714 nan 8.180 nan 0.000 0.519 284 A N 1.465 124.088 122.820 -0.328 0.000 2.067 284 A HA 0.112 4.432 4.320 0.000 0.000 0.219 284 A C 0.683 178.375 177.584 0.180 0.000 1.158 284 A CA 1.733 53.628 52.037 -0.236 0.000 0.661 284 A CB -0.467 18.287 19.000 -0.409 0.000 0.801 284 A HN 0.578 nan 8.150 nan 0.000 0.452 285 S N -3.430 112.363 115.700 0.155 0.000 2.565 285 S HA 0.452 4.922 4.470 0.000 0.000 0.269 285 S C 0.092 174.725 174.600 0.055 0.000 1.153 285 S CA -0.176 58.098 58.200 0.123 0.000 0.835 285 S CB 0.599 63.847 63.200 0.080 0.000 1.122 285 S HN 0.349 nan 8.310 nan 0.000 0.462 286 L N 1.459 122.668 121.223 -0.023 0.000 2.131 286 L HA 0.050 4.390 4.340 0.000 0.000 0.210 286 L C 1.554 178.356 176.870 -0.115 0.000 1.092 286 L CA 2.264 57.034 54.840 -0.117 0.000 0.759 286 L CB -1.106 40.836 42.059 -0.195 0.000 0.903 286 L HN 0.875 nan 8.230 nan 0.000 0.435 287 D N -1.151 119.217 120.400 -0.054 0.000 2.123 287 D HA -0.250 4.390 4.640 0.000 0.000 0.196 287 D C 2.110 178.381 176.300 -0.049 0.000 0.992 287 D CA 1.479 55.454 54.000 -0.042 0.000 0.833 287 D CB -0.151 40.633 40.800 -0.027 0.000 0.954 287 D HN 0.472 nan 8.370 nan 0.000 0.455 288 Q N -0.447 119.348 119.800 -0.009 0.000 2.167 288 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 288 Q C 2.019 177.937 176.000 -0.137 0.000 0.970 288 Q CA 0.411 56.253 55.803 0.065 0.000 0.855 288 Q CB -0.053 28.823 28.738 0.229 0.000 0.911 288 Q HN 0.236 nan 8.270 nan 0.000 0.438 289 L N 1.243 122.148 121.223 -0.531 0.000 2.046 289 L HA -0.177 4.163 4.340 0.000 0.000 0.208 289 L C 1.774 178.352 176.870 -0.487 0.000 1.077 289 L CA 1.834 55.968 54.840 -1.176 0.000 0.747 289 L CB -0.297 41.031 42.059 -1.218 0.000 0.896 289 L HN 0.136 nan 8.230 nan 0.000 0.432 290 E N -0.761 119.284 120.200 -0.258 0.000 2.038 290 E HA -0.232 4.118 4.350 0.000 0.000 0.195 290 E C 2.210 178.737 176.600 -0.123 0.000 1.000 290 E CA 1.257 57.587 56.400 -0.116 0.000 0.803 290 E CB -0.151 29.518 29.700 -0.051 0.000 0.750 290 E HN 0.389 nan 8.360 nan 0.000 0.448 291 R N 0.086 120.530 120.500 -0.093 0.000 2.091 291 R HA -0.177 4.163 4.340 0.000 0.000 0.238 291 R C 1.952 178.210 176.300 -0.070 0.000 1.136 291 R CA 1.253 57.303 56.100 -0.083 0.000 0.959 291 R CB -0.937 29.356 30.300 -0.012 0.000 0.856 291 R HN 0.394 nan 8.270 nan 0.000 0.437 292 W N 2.178 123.392 121.300 -0.144 0.000 2.354 292 W HA -0.229 4.431 4.660 0.000 0.000 0.315 292 W C 2.518 178.957 176.519 -0.133 0.000 1.206 292 W CA 2.397 59.705 57.345 -0.062 0.000 1.290 292 W CB -0.370 29.143 29.460 0.088 0.000 1.152 292 W HN 0.202 nan 8.180 nan 0.000 0.489 293 S N 0.407 116.046 115.700 -0.100 0.000 2.399 293 S HA -0.306 4.164 4.470 0.000 0.000 0.231 293 S C 1.563 175.870 174.600 -0.489 0.000 1.022 293 S CA 1.596 59.617 58.200 -0.298 0.000 0.983 293 S CB -1.025 62.113 63.200 -0.102 0.000 0.803 293 S HN 0.682 nan 8.310 nan 0.000 0.480 294 E N 1.144 120.874 120.200 -0.783 0.000 2.479 294 E HA 0.096 4.446 4.350 0.000 0.000 0.193 294 E C 1.423 177.439 176.600 -0.973 0.000 1.049 294 E CA 0.717 56.192 56.400 -1.543 0.000 0.870 294 E CB 0.013 28.840 29.700 -1.455 0.000 0.944 294 E HN 0.718 nan 8.360 nan 0.000 0.492 295 S N -0.943 114.366 115.700 -0.650 0.000 2.691 295 S HA 0.019 4.489 4.470 0.000 0.000 0.258 295 S C 0.621 174.943 174.600 -0.463 0.000 1.078 295 S CA -0.545 57.369 58.200 -0.478 0.000 1.000 295 S CB -0.450 62.548 63.200 -0.337 0.000 0.942 295 S HN 0.326 nan 8.310 nan 0.000 0.521 296 H N 3.617 122.252 119.070 -0.725 0.000 2.803 296 H HA 0.251 4.807 4.556 0.000 0.000 0.330 296 H C -2.033 172.992 175.328 -0.505 0.000 1.057 296 H CA -0.959 54.649 56.048 -0.734 0.000 1.458 296 H CB 1.507 30.514 29.762 -1.259 0.000 1.470 296 H HN 0.070 nan 8.280 nan 0.000 0.560 297 P HA -0.162 nan 4.420 nan 0.000 0.218 297 P C 1.526 178.707 177.300 -0.198 0.000 1.148 297 P CA 1.966 64.833 63.100 -0.389 0.000 0.822 297 P CB 0.133 31.599 31.700 -0.390 0.000 0.784 298 T N -3.678 110.828 114.554 -0.080 0.000 2.701 298 T HA -0.244 4.106 4.350 0.000 0.000 0.263 298 T C 1.911 176.663 174.700 0.087 0.000 1.040 298 T CA 1.222 63.379 62.100 0.095 0.000 1.147 298 T CB -1.497 67.540 68.868 0.282 0.000 0.865 298 T HN 0.183 nan 8.240 nan 0.000 0.426 299 H N 1.264 120.280 119.070 -0.090 0.000 2.389 299 H HA 0.081 4.637 4.556 0.000 0.000 0.299 299 H C 2.320 177.683 175.328 0.059 0.000 1.081 299 H CA 1.367 57.392 56.048 -0.038 0.000 1.345 299 H CB -0.196 29.415 29.762 -0.253 0.000 1.393 299 H HN 0.336 nan 8.280 nan 0.000 0.520 300 L N 0.390 121.562 121.223 -0.084 0.000 2.042 300 L HA -0.209 4.131 4.340 0.000 0.000 0.210 300 L C 2.914 179.815 176.870 0.052 0.000 1.076 300 L CA 1.445 56.259 54.840 -0.044 0.000 0.749 300 L CB -0.364 41.615 42.059 -0.133 0.000 0.893 300 L HN 0.179 nan 8.230 nan 0.000 0.432 301 R N 1.489 121.997 120.500 0.013 0.000 2.073 301 R HA -0.165 4.175 4.340 0.000 0.000 0.234 301 R C 2.173 178.520 176.300 0.079 0.000 1.134 301 R CA 1.952 58.076 56.100 0.040 0.000 0.952 301 R CB -0.754 29.556 30.300 0.016 0.000 0.850 301 R HN 0.556 nan 8.270 nan 0.000 0.433 302 I N -2.081 118.533 120.570 0.073 0.000 2.439 302 I HA -0.048 4.122 4.170 0.000 0.000 0.251 302 I C 2.087 178.288 176.117 0.140 0.000 1.139 302 I CA 1.188 62.549 61.300 0.103 0.000 1.438 302 I CB -0.601 37.471 38.000 0.120 0.000 1.085 302 I HN 0.082 nan 8.210 nan 0.000 0.427 303 F N 3.527 123.417 119.950 -0.100 0.000 2.069 303 F HA -0.287 4.241 4.527 0.000 0.000 0.298 303 F C 2.783 178.669 175.800 0.144 0.000 1.113 303 F CA 2.991 60.975 58.000 -0.028 0.000 1.214 303 F CB -0.521 38.411 39.000 -0.114 0.000 0.978 303 F HN 0.256 nan 8.300 nan 0.000 0.474 304 T N -3.133 111.566 114.554 0.242 0.000 2.821 304 T HA -0.157 4.193 4.350 0.000 0.000 0.267 304 T C 1.889 176.662 174.700 0.121 0.000 1.046 304 T CA 1.689 63.857 62.100 0.114 0.000 1.139 304 T CB -1.202 67.727 68.868 0.103 0.000 0.871 304 T HN 0.301 nan 8.240 nan 0.000 0.454 305 T N 1.492 116.117 114.554 0.117 0.000 2.665 305 T HA -0.058 4.292 4.350 0.000 0.000 0.268 305 T C 1.312 176.057 174.700 0.075 0.000 1.035 305 T CA 1.577 63.730 62.100 0.088 0.000 1.151 305 T CB -0.722 68.200 68.868 0.090 0.000 0.862 305 T HN 0.431 nan 8.240 nan 0.000 0.438 306 F N 0.966 120.903 119.950 -0.021 0.000 2.095 306 F HA -0.103 4.424 4.527 0.000 0.000 0.298 306 F C 1.815 177.485 175.800 -0.217 0.000 1.104 306 F CA 1.226 59.148 58.000 -0.131 0.000 1.232 306 F CB -0.481 38.402 39.000 -0.195 0.000 0.987 306 F HN 0.066 nan 8.300 nan 0.000 0.475 307 F N 0.600 120.425 119.950 -0.209 0.000 2.154 307 F HA -0.197 4.330 4.527 0.000 0.000 0.301 307 F C 2.710 178.399 175.800 -0.186 0.000 1.087 307 F CA 1.926 59.806 58.000 -0.200 0.000 1.274 307 F CB -0.840 38.126 39.000 -0.057 0.000 1.009 307 F HN -0.077 nan 8.300 nan 0.000 0.485 308 R N 0.449 120.971 120.500 0.038 0.000 2.092 308 R HA -0.101 4.239 4.340 0.000 0.000 0.231 308 R C 1.997 178.235 176.300 -0.103 0.000 1.119 308 R CA 1.774 57.869 56.100 -0.008 0.000 0.970 308 R CB -0.226 30.081 30.300 0.012 0.000 0.864 308 R HN 0.309 nan 8.270 nan 0.000 0.440 309 V N -2.890 116.898 119.914 -0.210 0.000 3.590 309 V HA 0.314 4.434 4.120 0.000 0.000 0.265 309 V C 2.038 177.906 176.094 -0.376 0.000 1.239 309 V CA 0.808 62.964 62.300 -0.240 0.000 1.117 309 V CB 0.081 31.786 31.823 -0.196 0.000 0.818 309 V HN 0.261 nan 8.190 nan 0.000 0.451 310 A N 1.570 124.018 122.820 -0.621 0.000 1.915 310 A HA -0.213 4.107 4.320 0.000 0.000 0.220 310 A C 2.526 179.926 177.584 -0.306 0.000 1.198 310 A CA 3.143 54.740 52.037 -0.733 0.000 0.647 310 A CB -1.190 17.278 19.000 -0.888 0.000 0.825 310 A HN 1.096 nan 8.150 nan 0.000 0.456 311 A N -1.109 121.604 122.820 -0.179 0.000 1.877 311 A HA 0.137 4.457 4.320 0.000 0.000 0.216 311 A C 2.310 179.858 177.584 -0.059 0.000 1.186 311 A CA 1.942 53.934 52.037 -0.075 0.000 0.620 311 A CB -1.188 17.787 19.000 -0.042 0.000 0.822 311 A HN 0.957 nan 8.150 nan 0.000 0.443 312 G N -1.530 107.225 108.800 -0.076 0.000 2.985 312 G HA2 0.356 4.316 3.960 0.000 0.000 0.209 312 G HA3 0.356 4.316 3.960 0.000 0.000 0.209 312 G C 0.321 175.196 174.900 -0.042 0.000 1.165 312 G CA -0.211 44.862 45.100 -0.046 0.000 0.776 312 G HN 0.332 nan 8.290 nan 0.000 0.541 313 L N 2.074 123.254 121.223 -0.072 0.000 2.410 313 L HA 0.353 4.693 4.340 0.000 0.000 0.273 313 L C 1.484 178.363 176.870 0.016 0.000 1.152 313 L CA 0.672 55.486 54.840 -0.043 0.000 0.855 313 L CB 1.579 43.579 42.059 -0.098 0.000 1.129 313 L HN 0.108 nan 8.230 nan 0.000 0.463 314 S N 2.296 118.014 115.700 0.030 0.000 2.930 314 S HA 0.239 4.709 4.470 0.000 0.000 0.253 314 S C 1.209 175.831 174.600 0.036 0.000 1.083 314 S CA -0.228 57.994 58.200 0.036 0.000 0.836 314 S CB 0.163 63.376 63.200 0.022 0.000 0.814 314 S HN 0.647 nan 8.310 nan 0.000 0.467 315 K N -0.122 120.300 120.400 0.037 0.000 2.511 315 K HA 0.425 4.745 4.320 0.000 0.000 0.209 315 K C -0.293 176.322 176.600 0.025 0.000 1.301 315 K CA -0.210 56.087 56.287 0.017 0.000 0.967 315 K CB 0.463 32.970 32.500 0.012 0.000 1.109 315 K HN 0.289 nan 8.250 nan 0.000 0.561 316 L N 2.509 123.777 121.223 0.074 0.000 2.490 316 L HA 0.082 4.422 4.340 0.000 0.000 0.274 316 L C -0.707 176.239 176.870 0.126 0.000 1.201 316 L CA 0.613 55.520 54.840 0.112 0.000 0.869 316 L CB 0.340 42.486 42.059 0.146 0.000 1.123 316 L HN -0.020 nan 8.230 nan 0.000 0.484 317 R N 5.988 126.546 120.500 0.098 0.000 2.360 317 R HA 0.646 4.986 4.340 0.000 0.000 0.318 317 R C -1.360 175.174 176.300 0.391 0.000 0.950 317 R CA -0.489 55.665 56.100 0.091 0.000 0.837 317 R CB 1.059 31.076 30.300 -0.470 0.000 1.165 317 R HN 0.621 nan 8.270 nan 0.000 0.458 318 L N 4.236 125.835 121.223 0.627 0.000 2.381 318 L HA 0.676 5.016 4.340 0.000 0.000 0.268 318 L C -0.940 176.240 176.870 0.517 0.000 0.997 318 L CA -1.175 53.944 54.840 0.464 0.000 0.818 318 L CB 1.421 43.643 42.059 0.272 0.000 1.310 318 L HN 0.607 nan 8.230 nan 0.000 0.416 319 Y N -0.305 120.109 120.300 0.190 0.000 2.677 319 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 319 Y C -1.263 174.616 175.900 -0.035 0.000 1.196 319 Y CA -1.180 56.888 58.100 -0.052 0.000 1.059 319 Y CB 1.192 39.695 38.460 0.071 0.000 1.315 319 Y HN 0.668 nan 8.280 nan 0.000 0.455 320 H N -0.395 118.579 119.070 -0.160 0.000 3.008 320 H HA 0.743 5.299 4.556 0.000 0.000 0.354 320 H C -1.921 173.375 175.328 -0.052 0.000 1.252 320 H CA -0.927 55.047 56.048 -0.122 0.000 1.117 320 H CB 3.078 32.782 29.762 -0.096 0.000 1.857 320 H HN 0.914 nan 8.280 nan 0.000 0.547 321 E N 1.466 121.850 120.200 0.307 0.000 2.272 321 E HA 0.551 4.901 4.350 0.000 0.000 0.269 321 E C -1.633 175.057 176.600 0.150 0.000 0.877 321 E CA -1.091 55.449 56.400 0.233 0.000 0.755 321 E CB 3.070 32.909 29.700 0.231 0.000 1.192 321 E HN 0.349 nan 8.360 nan 0.000 0.422 322 V N 1.604 121.569 119.914 0.084 0.000 2.709 322 V HA 0.567 4.687 4.120 0.000 0.000 0.308 322 V C -0.624 175.562 176.094 0.154 0.000 1.062 322 V CA -0.692 61.655 62.300 0.079 0.000 0.901 322 V CB 1.972 33.808 31.823 0.022 0.000 1.003 322 V HN 0.821 nan 8.190 nan 0.000 0.425 323 S N 1.956 117.781 115.700 0.207 0.000 2.549 323 S HA 0.850 5.320 4.470 0.000 0.000 0.280 323 S C -0.548 173.900 174.600 -0.253 0.000 1.109 323 S CA -0.737 57.545 58.200 0.136 0.000 0.905 323 S CB 2.227 65.517 63.200 0.150 0.000 1.081 323 S HN 1.023 nan 8.310 nan 0.000 0.477 324 V N -0.250 119.478 119.914 -0.310 0.000 2.960 324 V HA 0.945 5.065 4.120 0.000 0.000 0.315 324 V C -1.561 174.116 176.094 -0.695 0.000 1.087 324 V CA -0.930 61.004 62.300 -0.610 0.000 0.982 324 V CB 1.144 32.826 31.823 -0.235 0.000 1.039 324 V HN 0.769 nan 8.190 nan 0.000 0.437 325 F N -0.392 119.666 119.950 0.180 0.000 2.601 325 F HA 0.635 5.162 4.527 0.000 0.000 0.309 325 F C -0.288 175.592 175.800 0.133 0.000 1.089 325 F CA -0.974 57.120 58.000 0.157 0.000 0.940 325 F CB 1.029 40.117 39.000 0.147 0.000 1.273 325 F HN 0.444 nan 8.300 nan 0.000 0.450 326 D N 0.833 121.413 120.400 0.300 0.000 2.382 326 D HA 0.295 4.935 4.640 0.000 0.000 0.240 326 D C 1.135 177.561 176.300 0.210 0.000 1.146 326 D CA 0.318 54.447 54.000 0.215 0.000 0.897 326 D CB 1.209 42.106 40.800 0.162 0.000 1.197 326 D HN 0.700 nan 8.370 nan 0.000 0.432 327 A N 1.976 124.904 122.820 0.180 0.000 1.903 327 A HA -0.240 4.080 4.320 0.000 0.000 0.219 327 A C 1.949 179.591 177.584 0.097 0.000 1.191 327 A CA 2.631 54.761 52.037 0.154 0.000 0.638 327 A CB -0.828 18.264 19.000 0.153 0.000 0.823 327 A HN 0.608 nan 8.150 nan 0.000 0.451 328 A N -1.308 121.562 122.820 0.084 0.000 2.206 328 A HA 0.026 4.346 4.320 0.000 0.000 0.211 328 A C 1.112 178.711 177.584 0.025 0.000 1.158 328 A CA 1.177 53.243 52.037 0.049 0.000 0.761 328 A CB -0.220 18.812 19.000 0.054 0.000 0.801 328 A HN 0.424 nan 8.150 nan 0.000 0.473 329 D N 0.258 120.684 120.400 0.043 0.000 2.395 329 D HA 0.137 4.777 4.640 0.000 0.000 0.226 329 D C -0.153 176.071 176.300 -0.125 0.000 1.146 329 D CA 0.405 54.412 54.000 0.011 0.000 0.830 329 D CB 0.226 41.090 40.800 0.107 0.000 0.958 329 D HN 0.577 nan 8.370 nan 0.000 0.501 330 Q N 0.516 120.207 119.800 -0.182 0.000 2.372 330 Q HA 0.568 4.908 4.340 0.000 0.000 0.273 330 Q C -1.269 174.446 176.000 -0.475 0.000 1.078 330 Q CA -0.908 54.635 55.803 -0.433 0.000 0.806 330 Q CB 3.156 31.661 28.738 -0.388 0.000 1.332 330 Q HN -0.026 nan 8.270 nan 0.000 0.435 331 L N 2.047 122.870 121.223 -0.667 0.000 2.439 331 L HA 0.510 4.850 4.340 0.000 0.000 0.270 331 L C -2.180 174.345 176.870 -0.576 0.000 0.972 331 L CA -0.345 54.220 54.840 -0.458 0.000 0.836 331 L CB 1.212 43.130 42.059 -0.235 0.000 1.255 331 L HN 0.515 nan 8.230 nan 0.000 0.404 332 Y N 3.333 123.629 120.300 -0.006 0.000 2.376 332 Y HA 0.608 5.158 4.550 0.000 0.000 0.326 332 Y C -0.165 175.724 175.900 -0.018 0.000 0.970 332 Y CA -0.681 57.403 58.100 -0.027 0.000 1.248 332 Y CB 1.454 39.971 38.460 0.095 0.000 1.117 332 Y HN 0.600 nan 8.280 nan 0.000 0.476 333 E N 2.832 122.984 120.200 -0.080 0.000 2.234 333 E HA 0.556 4.906 4.350 0.000 0.000 0.266 333 E C -1.909 174.628 176.600 -0.104 0.000 0.877 333 E CA -0.830 55.617 56.400 0.077 0.000 0.758 333 E CB 1.349 31.213 29.700 0.274 0.000 1.170 333 E HN 0.551 nan 8.360 nan 0.000 0.415 334 Y N 2.971 123.459 120.300 0.312 0.000 2.442 334 Y HA 0.498 5.048 4.550 0.000 0.000 0.344 334 Y C -0.279 175.720 175.900 0.165 0.000 0.976 334 Y CA -0.804 57.457 58.100 0.270 0.000 1.040 334 Y CB 1.601 40.121 38.460 0.100 0.000 1.228 334 Y HN 0.381 nan 8.280 nan 0.000 0.451 335 I N 3.520 124.260 120.570 0.284 0.000 2.410 335 I HA 0.249 4.419 4.170 0.000 0.000 0.286 335 I C -0.483 175.708 176.117 0.124 0.000 1.009 335 I CA -0.828 60.535 61.300 0.107 0.000 1.111 335 I CB 1.312 39.273 38.000 -0.066 0.000 1.262 335 I HN 0.713 nan 8.210 nan 0.000 0.443 336 N N 3.316 122.054 118.700 0.063 0.000 2.708 336 N HA -0.174 4.567 4.740 0.000 0.000 0.251 336 N C -0.679 174.847 175.510 0.028 0.000 1.017 336 N CA 0.582 53.653 53.050 0.035 0.000 0.742 336 N CB -0.968 37.535 38.487 0.027 0.000 0.943 336 N HN 0.468 nan 8.380 nan 0.000 0.539 337 C N 0.523 119.835 119.300 0.019 0.000 2.370 337 C HA 0.334 4.794 4.460 0.000 0.000 0.354 337 C C 1.083 175.943 174.990 -0.216 0.000 1.218 337 C CA -0.925 58.040 59.018 -0.088 0.000 2.154 337 C CB 0.475 28.193 27.740 -0.037 0.000 2.391 337 C HN 0.560 nan 8.230 nan 0.000 0.540 338 H N 1.071 119.934 119.070 -0.345 0.000 2.852 338 H HA 0.163 4.719 4.556 0.000 0.000 0.362 338 H C -2.284 172.868 175.328 -0.294 0.000 1.122 338 H CA -1.220 54.605 56.048 -0.371 0.000 1.419 338 H CB -0.290 29.068 29.762 -0.674 0.000 1.401 338 H HN 0.335 nan 8.280 nan 0.000 0.609 339 P HA -0.044 nan 4.420 nan 0.000 0.226 339 P C 1.100 178.279 177.300 -0.202 0.000 1.146 339 P CA 1.870 64.874 63.100 -0.160 0.000 0.773 339 P CB 0.104 31.758 31.700 -0.077 0.000 0.772 340 G N -1.829 106.898 108.800 -0.121 0.000 3.126 340 G HA2 0.003 3.963 3.960 0.000 0.000 0.224 340 G HA3 0.003 3.963 3.960 0.000 0.000 0.224 340 G C 0.183 174.881 174.900 -0.337 0.000 1.142 340 G CA 0.043 45.065 45.100 -0.130 0.000 0.759 340 G HN 0.152 nan 8.290 nan 0.000 0.550 341 T N 1.653 115.787 114.554 -0.699 0.000 2.799 341 T HA 0.451 4.801 4.350 0.000 0.000 0.296 341 T C 1.459 175.789 174.700 -0.616 0.000 0.947 341 T CA 0.513 62.191 62.100 -0.702 0.000 1.141 341 T CB 1.024 69.414 68.868 -0.796 0.000 0.891 341 T HN 0.706 nan 8.240 nan 0.000 0.533 342 G N 3.617 112.159 108.800 -0.431 0.000 2.651 342 G HA2 -0.349 3.612 3.960 0.000 0.000 0.315 342 G HA3 -0.349 3.612 3.960 0.000 0.000 0.315 342 G C 0.915 175.550 174.900 -0.441 0.000 1.258 342 G CA 0.626 45.502 45.100 -0.374 0.000 1.002 342 G HN 0.593 nan 8.290 nan 0.000 0.551 343 M N 1.162 120.478 119.600 -0.472 0.000 2.619 343 M HA 0.344 4.824 4.480 0.000 0.000 0.251 343 M C 2.452 178.447 176.300 -0.508 0.000 1.106 343 M CA 0.597 55.581 55.300 -0.527 0.000 1.086 343 M CB -0.591 31.623 32.600 -0.643 0.000 1.465 343 M HN 0.424 nan 8.290 nan 0.000 0.506 344 L N -1.133 119.674 121.223 -0.693 0.000 2.083 344 L HA -0.229 4.111 4.340 0.000 0.000 0.209 344 L C 2.603 179.255 176.870 -0.363 0.000 1.083 344 L CA 1.197 55.695 54.840 -0.569 0.000 0.752 344 L CB -0.613 41.022 42.059 -0.706 0.000 0.899 344 L HN 0.314 nan 8.230 nan 0.000 0.433 345 R N 0.271 120.570 120.500 -0.335 0.000 2.080 345 R HA -0.182 4.158 4.340 0.000 0.000 0.236 345 R C 1.356 177.550 176.300 -0.176 0.000 1.137 345 R CA 2.056 58.023 56.100 -0.221 0.000 0.943 345 R CB -0.006 30.180 30.300 -0.189 0.000 0.846 345 R HN 0.307 nan 8.270 nan 0.000 0.431 346 D N -0.313 119.972 120.400 -0.193 0.000 2.360 346 D HA 0.138 4.778 4.640 0.000 0.000 0.210 346 D C -0.269 175.928 176.300 -0.172 0.000 1.047 346 D CA 0.266 54.185 54.000 -0.136 0.000 0.854 346 D CB 0.496 41.279 40.800 -0.028 0.000 0.936 346 D HN 0.266 nan 8.370 nan 0.000 0.514 347 A N 1.181 123.866 122.820 -0.224 0.000 2.520 347 A HA 0.299 4.619 4.320 0.000 0.000 0.245 347 A C 0.673 178.193 177.584 -0.107 0.000 1.072 347 A CA -0.409 51.520 52.037 -0.180 0.000 0.761 347 A CB 0.208 19.101 19.000 -0.178 0.000 1.004 347 A HN 0.081 nan 8.150 nan 0.000 0.499 348 V N 2.637 122.509 119.914 -0.069 0.000 2.521 348 V HA 0.478 4.598 4.120 0.000 0.000 0.286 348 V C 0.676 176.748 176.094 -0.036 0.000 1.034 348 V CA -0.029 62.245 62.300 -0.042 0.000 1.045 348 V CB -0.313 31.497 31.823 -0.021 0.000 0.974 348 V HN 1.089 nan 8.190 nan 0.000 0.480 349 T N 3.097 117.630 114.554 -0.036 0.000 2.860 349 T HA 0.310 4.660 4.350 0.000 0.000 0.299 349 T C 1.310 176.000 174.700 -0.017 0.000 1.045 349 T CA -0.456 61.625 62.100 -0.031 0.000 1.071 349 T CB 0.768 69.617 68.868 -0.033 0.000 0.985 349 T HN 0.488 nan 8.240 nan 0.000 0.537 350 I N 0.969 121.532 120.570 -0.011 0.000 2.181 350 I HA -0.193 3.977 4.170 0.000 0.000 0.247 350 I C 1.944 178.058 176.117 -0.005 0.000 1.081 350 I CA 1.793 63.090 61.300 -0.004 0.000 1.340 350 I CB -1.886 36.113 38.000 -0.002 0.000 1.036 350 I HN 0.873 nan 8.210 nan 0.000 0.417 351 A N 1.295 124.110 122.820 -0.009 0.000 3.016 351 A HA 0.308 4.628 4.320 0.000 0.000 0.303 351 A C 0.595 178.173 177.584 -0.010 0.000 1.507 351 A CA -0.335 51.697 52.037 -0.008 0.000 1.196 351 A CB -0.440 18.555 19.000 -0.009 0.000 1.169 351 A HN 0.385 nan 8.150 nan 0.000 0.544 352 E N 0.000 120.195 120.200 -0.009 0.000 2.725 352 E HA 0.000 4.350 4.350 0.000 0.000 0.291 352 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 352 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 352 E HN 0.000 nan 8.360 nan 0.000 0.440