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 1mrn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLIAIEGVDG AGKRTLVEKL SGAFRAAGRS VATLAFPRYG QSVAADIAAE DATA SEQUENCE ALHGEHGDLA SSVYAMATLF ALDRAGAVHT IQGLCRGYDV VILDRYVASN DATA SEQUENCE AAYSAARLHE NAAGKAAAWV QRIEFARLGL PKPDWQVLLA VSAELAGERS DATA SEQUENCE RGRAQRDPGR ARDNYERDAE LQQRTGAVYA ELAAQGWGGR WLVVGADVDP DATA SEQUENCE GRLAATLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.279 176.300 -0.035 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.021 0.000 1.302 2 L N 5.938 127.154 121.223 -0.012 0.000 2.294 2 L HA 0.713 5.049 4.340 -0.007 0.000 0.283 2 L C -1.604 175.263 176.870 -0.005 0.000 1.015 2 L CA -0.109 54.708 54.840 -0.038 0.000 0.831 2 L CB 1.263 43.291 42.059 -0.050 0.000 1.217 2 L HN 0.669 nan 8.230 nan 0.000 0.420 3 I N 4.365 124.920 120.570 -0.025 0.000 2.493 3 I HA 0.762 4.927 4.170 -0.007 0.000 0.298 3 I C -0.149 175.947 176.117 -0.034 0.000 0.998 3 I CA -0.569 60.743 61.300 0.021 0.000 1.137 3 I CB 1.984 39.998 38.000 0.023 0.000 1.310 3 I HN 0.705 nan 8.210 nan 0.000 0.445 4 A N 6.842 129.650 122.820 -0.020 0.000 2.356 4 A HA 0.772 5.088 4.320 -0.007 0.000 0.310 4 A C -0.837 176.742 177.584 -0.009 0.000 1.075 4 A CA -0.507 51.525 52.037 -0.008 0.000 0.746 4 A CB 0.902 19.945 19.000 0.072 0.000 1.221 4 A HN 0.492 nan 8.150 nan 0.000 0.443 5 I N 2.398 122.984 120.570 0.026 0.000 2.353 5 I HA 0.425 4.591 4.170 -0.007 0.000 0.293 5 I C 0.045 176.192 176.117 0.049 0.000 0.992 5 I CA -0.138 61.172 61.300 0.017 0.000 1.268 5 I CB 1.096 39.108 38.000 0.021 0.000 1.387 5 I HN 0.621 nan 8.210 nan 0.000 0.478 6 E N 3.374 123.586 120.200 0.020 0.000 2.339 6 E HA 0.859 5.205 4.350 -0.007 0.000 0.262 6 E C -0.185 176.288 176.600 -0.212 0.000 0.934 6 E CA -0.736 55.678 56.400 0.022 0.000 0.802 6 E CB 2.830 32.653 29.700 0.205 0.000 1.275 6 E HN 0.813 nan 8.360 nan 0.000 0.427 7 G N -0.593 107.920 108.800 -0.478 0.000 2.337 7 G HA2 0.196 4.152 3.960 -0.007 0.000 0.310 7 G HA3 0.196 4.152 3.960 -0.007 0.000 0.310 7 G C -0.270 174.622 174.900 -0.014 0.000 1.534 7 G CA -0.436 44.366 45.100 -0.496 0.000 0.982 7 G HN 0.473 nan 8.290 nan 0.000 0.672 8 V N -1.177 118.780 119.914 0.073 0.000 3.625 8 V HA 0.381 4.497 4.120 -0.007 0.000 0.302 8 V C 0.395 176.625 176.094 0.227 0.000 1.112 8 V CA -0.041 62.405 62.300 0.244 0.000 1.173 8 V CB 0.497 32.393 31.823 0.122 0.000 1.096 8 V HN 0.688 nan 8.190 nan 0.000 0.486 9 D N 1.152 121.709 120.400 0.262 0.000 2.389 9 D HA 0.392 5.028 4.640 -0.007 0.000 0.247 9 D C 1.136 177.506 176.300 0.117 0.000 1.128 9 D CA 1.424 55.536 54.000 0.188 0.000 0.884 9 D CB 1.073 41.994 40.800 0.202 0.000 1.194 9 D HN 1.442 nan 8.370 nan 0.000 0.441 10 G N 1.776 110.630 108.800 0.091 0.000 2.160 10 G HA2 -0.295 3.661 3.960 -0.007 0.000 0.251 10 G HA3 -0.295 3.661 3.960 -0.007 0.000 0.251 10 G C 0.942 175.872 174.900 0.049 0.000 1.008 10 G CA 0.451 45.589 45.100 0.063 0.000 0.724 10 G HN 0.642 nan 8.290 nan 0.000 0.514 11 A N -0.885 121.964 122.820 0.050 0.000 2.021 11 A HA 0.572 4.888 4.320 -0.007 0.000 0.216 11 A C 2.474 180.069 177.584 0.019 0.000 1.163 11 A CA 2.004 54.058 52.037 0.028 0.000 0.676 11 A CB -0.143 18.868 19.000 0.017 0.000 0.818 11 A HN 2.441 nan 8.150 nan 0.000 0.453 12 G N -0.879 107.935 108.800 0.024 0.000 2.148 12 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.157 12 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.157 12 G C 0.782 175.691 174.900 0.014 0.000 1.012 12 G CA 0.501 45.611 45.100 0.016 0.000 0.677 12 G HN 0.419 nan 8.290 nan 0.000 0.506 13 K N -0.023 120.390 120.400 0.022 0.000 1.991 13 K HA -0.091 4.224 4.320 -0.007 0.000 0.212 13 K C 2.443 179.055 176.600 0.019 0.000 1.049 13 K CA 1.527 57.827 56.287 0.021 0.000 0.932 13 K CB -0.169 32.352 32.500 0.036 0.000 0.717 13 K HN 0.359 nan 8.250 nan 0.000 0.441 14 R N 0.769 121.285 120.500 0.026 0.000 2.134 14 R HA -0.202 4.134 4.340 -0.007 0.000 0.248 14 R C 2.095 178.401 176.300 0.010 0.000 1.143 14 R CA 2.301 58.413 56.100 0.020 0.000 0.957 14 R CB -0.464 29.852 30.300 0.027 0.000 0.867 14 R HN 0.140 nan 8.270 nan 0.000 0.441 15 T N 1.119 115.678 114.554 0.008 0.000 2.770 15 T HA -0.083 4.263 4.350 -0.007 0.000 0.263 15 T C 1.587 176.284 174.700 -0.006 0.000 1.039 15 T CA 1.071 63.171 62.100 0.001 0.000 1.142 15 T CB -0.220 68.649 68.868 0.001 0.000 0.868 15 T HN 0.201 nan 8.240 nan 0.000 0.435 16 L N 1.701 122.920 121.223 -0.006 0.000 2.042 16 L HA -0.038 4.298 4.340 -0.007 0.000 0.210 16 L C 2.325 179.189 176.870 -0.011 0.000 1.076 16 L CA 1.589 56.421 54.840 -0.014 0.000 0.749 16 L CB -0.985 41.067 42.059 -0.012 0.000 0.893 16 L HN 0.091 nan 8.230 nan 0.000 0.432 17 V N 0.610 120.524 119.914 -0.000 0.000 2.568 17 V HA -0.282 3.834 4.120 -0.007 0.000 0.253 17 V C 2.600 178.696 176.094 0.002 0.000 1.072 17 V CA 1.866 64.170 62.300 0.006 0.000 1.084 17 V CB -0.877 30.947 31.823 0.003 0.000 0.676 17 V HN 0.758 nan 8.190 nan 0.000 0.469 18 E N 0.579 120.776 120.200 -0.005 0.000 2.042 18 E HA -0.182 4.164 4.350 -0.007 0.000 0.189 18 E C 2.133 178.723 176.600 -0.016 0.000 0.974 18 E CA 0.871 57.266 56.400 -0.008 0.000 0.806 18 E CB -0.290 29.405 29.700 -0.008 0.000 0.769 18 E HN 0.513 nan 8.360 nan 0.000 0.451 19 K N 0.088 120.472 120.400 -0.027 0.000 2.209 19 K HA -0.089 4.227 4.320 -0.007 0.000 0.204 19 K C 2.093 178.648 176.600 -0.076 0.000 1.048 19 K CA 0.918 57.177 56.287 -0.047 0.000 0.940 19 K CB -0.034 32.437 32.500 -0.049 0.000 0.729 19 K HN 0.163 nan 8.250 nan 0.000 0.451 20 L N 0.765 121.948 121.223 -0.067 0.000 2.202 20 L HA -0.052 4.284 4.340 -0.007 0.000 0.205 20 L C 2.126 178.984 176.870 -0.019 0.000 1.083 20 L CA 1.330 56.101 54.840 -0.114 0.000 0.790 20 L CB -0.271 41.757 42.059 -0.052 0.000 0.942 20 L HN 0.097 nan 8.230 nan 0.000 0.452 21 S N -1.369 114.362 115.700 0.051 0.000 2.442 21 S HA -0.050 4.416 4.470 -0.007 0.000 0.236 21 S C 1.880 176.524 174.600 0.073 0.000 1.007 21 S CA 0.841 59.101 58.200 0.100 0.000 0.965 21 S CB -1.000 62.223 63.200 0.040 0.000 0.773 21 S HN 0.459 nan 8.310 nan 0.000 0.504 22 G N 0.567 109.372 108.800 0.009 0.000 2.595 22 G HA2 0.409 4.365 3.960 -0.007 0.000 0.213 22 G HA3 0.409 4.365 3.960 -0.007 0.000 0.213 22 G C 1.514 176.392 174.900 -0.037 0.000 1.141 22 G CA 0.323 45.420 45.100 -0.004 0.000 0.806 22 G HN 0.672 nan 8.290 nan 0.000 0.530 23 A N 0.569 123.316 122.820 -0.121 0.000 1.930 23 A HA 0.190 4.505 4.320 -0.007 0.000 0.217 23 A C 2.016 179.469 177.584 -0.218 0.000 1.175 23 A CA 0.984 52.889 52.037 -0.221 0.000 0.627 23 A CB -0.443 18.332 19.000 -0.374 0.000 0.815 23 A HN 0.251 nan 8.150 nan 0.000 0.443 24 F N -0.184 119.748 119.950 -0.030 0.000 2.234 24 F HA 0.032 4.555 4.527 -0.007 0.000 0.296 24 F C 2.429 178.222 175.800 -0.011 0.000 1.089 24 F CA 1.059 59.044 58.000 -0.024 0.000 1.343 24 F CB -0.339 38.646 39.000 -0.025 0.000 1.040 24 F HN 0.092 nan 8.300 nan 0.000 0.498 25 R N -0.042 120.558 120.500 0.167 0.000 2.152 25 R HA -0.019 4.317 4.340 -0.007 0.000 0.232 25 R C 1.768 178.105 176.300 0.061 0.000 1.117 25 R CA 0.930 57.090 56.100 0.101 0.000 0.981 25 R CB -0.510 29.833 30.300 0.073 0.000 0.870 25 R HN 0.168 nan 8.270 nan 0.000 0.451 26 A N 0.256 123.098 122.820 0.037 0.000 2.310 26 A HA 0.317 4.633 4.320 -0.007 0.000 0.230 26 A C 1.039 178.637 177.584 0.023 0.000 1.294 26 A CA 0.598 52.643 52.037 0.014 0.000 0.898 26 A CB 0.093 19.084 19.000 -0.015 0.000 0.917 26 A HN 0.282 nan 8.150 nan 0.000 0.491 27 A N -2.224 120.629 122.820 0.055 0.000 2.543 27 A HA 0.493 4.809 4.320 -0.007 0.000 0.279 27 A C 1.445 179.070 177.584 0.067 0.000 0.917 27 A CA 0.754 52.830 52.037 0.064 0.000 1.036 27 A CB -0.641 18.419 19.000 0.099 0.000 1.227 27 A HN 1.729 nan 8.150 nan 0.000 0.503 28 G N 1.011 109.844 108.800 0.055 0.000 2.322 28 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.264 28 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.264 28 G C 0.497 175.426 174.900 0.049 0.000 0.992 28 G CA 0.682 45.808 45.100 0.044 0.000 0.624 28 G HN 1.117 nan 8.290 nan 0.000 0.543 29 R N 1.018 121.560 120.500 0.069 0.000 2.265 29 R HA 0.538 4.874 4.340 -0.007 0.000 0.314 29 R C 0.489 176.831 176.300 0.070 0.000 1.053 29 R CA 0.232 56.364 56.100 0.054 0.000 0.931 29 R CB 0.885 31.207 30.300 0.037 0.000 1.024 29 R HN 0.565 nan 8.270 nan 0.000 0.457 30 S N 1.767 117.509 115.700 0.070 0.000 2.572 30 S HA 0.308 4.774 4.470 -0.007 0.000 0.279 30 S C 0.366 175.047 174.600 0.134 0.000 1.341 30 S CA -0.785 57.494 58.200 0.131 0.000 1.043 30 S CB 1.327 64.625 63.200 0.163 0.000 0.887 30 S HN 0.449 nan 8.310 nan 0.000 0.516 31 V N 1.098 121.085 119.914 0.121 0.000 2.914 31 V HA 0.900 5.016 4.120 -0.007 0.000 0.314 31 V C 0.081 176.085 176.094 -0.150 0.000 1.084 31 V CA -0.607 61.697 62.300 0.007 0.000 0.963 31 V CB 1.699 33.547 31.823 0.041 0.000 1.025 31 V HN 1.294 nan 8.190 nan 0.000 0.432 32 A N 1.887 124.546 122.820 -0.268 0.000 2.475 32 A HA 0.970 5.286 4.320 -0.007 0.000 0.301 32 A C -0.348 177.081 177.584 -0.258 0.000 1.059 32 A CA -0.281 51.478 52.037 -0.462 0.000 0.710 32 A CB 2.144 20.630 19.000 -0.858 0.000 1.288 32 A HN 1.043 nan 8.150 nan 0.000 0.408 33 T N -1.110 113.306 114.554 -0.230 0.000 2.901 33 T HA 0.801 5.147 4.350 -0.007 0.000 0.293 33 T C -1.117 173.476 174.700 -0.178 0.000 1.084 33 T CA -0.715 61.289 62.100 -0.161 0.000 1.008 33 T CB 1.504 70.305 68.868 -0.112 0.000 1.170 33 T HN 1.504 nan 8.240 nan 0.000 0.509 34 L N 0.654 121.767 121.223 -0.183 0.000 2.611 34 L HA 0.771 5.107 4.340 -0.007 0.000 0.260 34 L C -1.347 175.333 176.870 -0.317 0.000 0.924 34 L CA -0.482 54.193 54.840 -0.275 0.000 0.901 34 L CB 1.782 43.657 42.059 -0.307 0.000 1.369 34 L HN 1.257 nan 8.230 nan 0.000 0.415 35 A N 3.651 126.251 122.820 -0.368 0.000 2.342 35 A HA 0.857 5.173 4.320 -0.007 0.000 0.323 35 A C -1.502 175.806 177.584 -0.460 0.000 1.125 35 A CA -0.284 51.586 52.037 -0.278 0.000 0.785 35 A CB 0.668 19.591 19.000 -0.129 0.000 1.221 35 A HN 0.458 nan 8.150 nan 0.000 0.463 36 F N 1.946 121.870 119.950 -0.043 0.000 2.480 36 F HA 0.550 5.072 4.527 -0.007 0.000 0.329 36 F C -2.101 173.603 175.800 -0.161 0.000 1.091 36 F CA -2.113 55.841 58.000 -0.077 0.000 0.972 36 F CB 1.896 40.913 39.000 0.027 0.000 1.150 36 F HN 0.323 nan 8.300 nan 0.000 0.467 37 P HA 0.224 nan 4.420 nan 0.000 0.274 37 P C -0.762 176.254 177.300 -0.474 0.000 1.231 37 P CA -0.507 62.491 63.100 -0.170 0.000 0.790 37 P CB 0.550 32.094 31.700 -0.261 0.000 0.951 38 R N 2.199 122.581 120.500 -0.197 0.000 3.266 38 R HA 0.191 4.527 4.340 -0.007 0.000 0.224 38 R C -0.337 175.902 176.300 -0.102 0.000 1.525 38 R CA -0.342 55.636 56.100 -0.202 0.000 1.364 38 R CB -0.653 29.583 30.300 -0.107 0.000 1.276 38 R HN 0.480 nan 8.270 nan 0.000 0.660 39 Y N 0.546 120.872 120.300 0.043 0.000 2.620 39 Y HA 0.043 4.589 4.550 -0.008 0.000 0.330 39 Y C 1.832 177.740 175.900 0.014 0.000 1.186 39 Y CA 1.215 59.336 58.100 0.035 0.000 1.467 39 Y CB 0.473 38.949 38.460 0.027 0.000 1.262 39 Y HN 0.791 nan 8.280 nan 0.000 0.550 40 G N 1.720 110.630 108.800 0.183 0.000 2.336 40 G HA2 -0.313 3.643 3.960 -0.007 0.000 0.233 40 G HA3 -0.313 3.643 3.960 -0.007 0.000 0.233 40 G C 1.086 176.026 174.900 0.065 0.000 1.053 40 G CA 0.557 45.715 45.100 0.097 0.000 0.625 40 G HN 0.588 nan 8.290 nan 0.000 0.511 41 Q N -0.268 119.568 119.800 0.059 0.000 2.297 41 Q HA 0.330 4.666 4.340 -0.007 0.000 0.203 41 Q C 1.160 177.189 176.000 0.048 0.000 0.931 41 Q CA 1.062 56.889 55.803 0.040 0.000 0.885 41 Q CB 0.606 29.356 28.738 0.019 0.000 0.991 41 Q HN 0.466 nan 8.270 nan 0.000 0.498 42 S N 0.205 115.941 115.700 0.061 0.000 2.530 42 S HA 0.247 4.713 4.470 -0.007 0.000 0.322 42 S C 0.868 175.503 174.600 0.059 0.000 1.085 42 S CA -0.535 57.701 58.200 0.061 0.000 1.096 42 S CB 1.494 64.741 63.200 0.078 0.000 0.988 42 S HN 0.029 nan 8.310 nan 0.000 0.466 43 V N 5.490 125.425 119.914 0.035 0.000 2.343 43 V HA -0.150 3.965 4.120 -0.007 0.000 0.247 43 V C 2.781 178.873 176.094 -0.003 0.000 1.051 43 V CA 2.382 64.692 62.300 0.018 0.000 1.036 43 V CB -1.217 30.605 31.823 -0.002 0.000 0.654 43 V HN 0.948 nan 8.190 nan 0.000 0.451 44 A N -0.027 122.784 122.820 -0.016 0.000 1.933 44 A HA -0.121 4.195 4.320 -0.007 0.000 0.218 44 A C 2.400 179.941 177.584 -0.072 0.000 1.175 44 A CA 2.076 54.076 52.037 -0.062 0.000 0.628 44 A CB -0.655 18.310 19.000 -0.058 0.000 0.814 44 A HN 0.577 nan 8.150 nan 0.000 0.444 45 A N -0.178 122.652 122.820 0.018 0.000 1.929 45 A HA -0.119 4.197 4.320 -0.007 0.000 0.216 45 A C 1.761 179.489 177.584 0.240 0.000 1.176 45 A CA 1.701 53.798 52.037 0.099 0.000 0.628 45 A CB -0.410 18.645 19.000 0.092 0.000 0.816 45 A HN 0.454 nan 8.150 nan 0.000 0.444 46 D N 0.120 120.639 120.400 0.198 0.000 2.123 46 D HA -0.061 4.575 4.640 -0.007 0.000 0.200 46 D C 1.868 178.232 176.300 0.108 0.000 0.976 46 D CA 0.997 55.109 54.000 0.188 0.000 0.831 46 D CB -0.312 40.560 40.800 0.120 0.000 0.974 46 D HN 0.498 nan 8.370 nan 0.000 0.469 47 I N 1.167 121.745 120.570 0.014 0.000 2.394 47 I HA -0.203 3.963 4.170 -0.007 0.000 0.251 47 I C 2.418 178.526 176.117 -0.016 0.000 1.136 47 I CA 0.661 61.909 61.300 -0.086 0.000 1.425 47 I CB -0.170 37.672 38.000 -0.263 0.000 1.079 47 I HN -0.089 nan 8.210 nan 0.000 0.425 48 A N 0.871 123.647 122.820 -0.073 0.000 1.873 48 A HA -0.098 4.218 4.320 -0.007 0.000 0.215 48 A C 2.542 180.156 177.584 0.051 0.000 1.186 48 A CA 1.767 53.708 52.037 -0.160 0.000 0.616 48 A CB -0.679 17.934 19.000 -0.646 0.000 0.823 48 A HN 0.407 nan 8.150 nan 0.000 0.442 49 A N -0.221 122.709 122.820 0.184 0.000 1.929 49 A HA -0.076 4.240 4.320 -0.007 0.000 0.216 49 A C 1.865 179.541 177.584 0.154 0.000 1.176 49 A CA 1.423 53.585 52.037 0.209 0.000 0.628 49 A CB -0.471 18.631 19.000 0.170 0.000 0.816 49 A HN 0.609 nan 8.150 nan 0.000 0.444 50 E N 0.048 120.313 120.200 0.108 0.000 2.110 50 E HA -0.116 4.230 4.350 -0.007 0.000 0.193 50 E C 2.230 178.881 176.600 0.083 0.000 0.988 50 E CA 0.946 57.388 56.400 0.069 0.000 0.804 50 E CB -0.280 29.511 29.700 0.152 0.000 0.745 50 E HN 0.621 nan 8.360 nan 0.000 0.458 51 A N 1.207 124.138 122.820 0.185 0.000 1.898 51 A HA -0.125 4.191 4.320 -0.007 0.000 0.216 51 A C 2.147 179.757 177.584 0.043 0.000 1.181 51 A CA 0.910 53.026 52.037 0.131 0.000 0.620 51 A CB -0.546 18.548 19.000 0.156 0.000 0.819 51 A HN 0.147 nan 8.150 nan 0.000 0.442 52 L N -1.361 119.880 121.223 0.031 0.000 2.362 52 L HA -0.129 4.207 4.340 -0.007 0.000 0.219 52 L C 1.455 178.279 176.870 -0.077 0.000 1.134 52 L CA 0.875 55.667 54.840 -0.080 0.000 0.807 52 L CB -0.427 41.540 42.059 -0.154 0.000 0.927 52 L HN 0.459 nan 8.230 nan 0.000 0.447 53 H N -0.667 118.364 119.070 -0.065 0.000 2.519 53 H HA 0.240 4.792 4.556 -0.006 0.000 0.289 53 H C 1.287 176.576 175.328 -0.066 0.000 1.040 53 H CA 0.397 56.408 56.048 -0.062 0.000 1.165 53 H CB 0.326 30.047 29.762 -0.068 0.000 1.462 53 H HN 0.260 nan 8.280 nan 0.000 0.555 54 G N 0.104 108.906 108.800 0.004 0.000 2.144 54 G HA2 -0.227 3.729 3.960 -0.007 0.000 0.218 54 G HA3 -0.227 3.729 3.960 -0.007 0.000 0.218 54 G C 0.134 174.996 174.900 -0.064 0.000 0.988 54 G CA -0.114 44.972 45.100 -0.023 0.000 0.659 54 G HN 0.442 nan 8.290 nan 0.000 0.522 55 E N -0.324 119.801 120.200 -0.125 0.000 2.259 55 E HA 0.570 4.916 4.350 -0.007 0.000 0.257 55 E C 0.226 176.673 176.600 -0.254 0.000 0.998 55 E CA -0.972 55.239 56.400 -0.315 0.000 0.866 55 E CB 0.577 29.883 29.700 -0.656 0.000 1.220 55 E HN 0.376 nan 8.360 nan 0.000 0.415 56 H N -0.166 118.905 119.070 0.002 0.000 2.847 56 H HA -0.185 4.366 4.556 -0.008 0.000 0.336 56 H C 0.880 176.208 175.328 0.001 0.000 1.221 56 H CA 0.622 56.669 56.048 -0.001 0.000 1.162 56 H CB -2.108 27.650 29.762 -0.007 0.000 1.566 56 H HN 0.976 nan 8.280 nan 0.000 0.430 57 G N 1.849 110.690 108.800 0.068 0.000 2.684 57 G HA2 -0.434 3.522 3.960 -0.007 0.000 0.332 57 G HA3 -0.434 3.522 3.960 -0.007 0.000 0.332 57 G C 0.845 175.771 174.900 0.043 0.000 1.306 57 G CA 1.410 46.537 45.100 0.046 0.000 1.002 57 G HN 0.651 nan 8.290 nan 0.000 0.545 58 D N 0.885 121.310 120.400 0.041 0.000 2.319 58 D HA 0.217 4.853 4.640 -0.007 0.000 0.230 58 D C 2.116 178.443 176.300 0.045 0.000 1.094 58 D CA 0.518 54.540 54.000 0.038 0.000 0.856 58 D CB 0.077 40.894 40.800 0.029 0.000 0.915 58 D HN 0.492 nan 8.370 nan 0.000 0.517 59 L N 0.653 121.911 121.223 0.058 0.000 1.956 59 L HA -0.280 4.056 4.340 -0.007 0.000 0.216 59 L C 2.264 179.165 176.870 0.053 0.000 1.073 59 L CA 2.044 56.916 54.840 0.054 0.000 0.762 59 L CB -0.476 41.627 42.059 0.073 0.000 0.889 59 L HN 0.204 nan 8.230 nan 0.000 0.433 60 A N -0.649 122.206 122.820 0.059 0.000 2.076 60 A HA -0.202 4.114 4.320 -0.007 0.000 0.220 60 A C 2.267 179.908 177.584 0.096 0.000 1.160 60 A CA 1.674 53.752 52.037 0.068 0.000 0.653 60 A CB -0.736 18.289 19.000 0.042 0.000 0.801 60 A HN 0.714 nan 8.150 nan 0.000 0.455 61 S N -1.055 114.689 115.700 0.075 0.000 2.555 61 S HA 0.054 4.520 4.470 -0.007 0.000 0.230 61 S C 0.913 175.559 174.600 0.076 0.000 0.978 61 S CA 0.708 58.953 58.200 0.075 0.000 0.934 61 S CB -0.403 62.829 63.200 0.052 0.000 0.766 61 S HN 0.415 nan 8.310 nan 0.000 0.533 62 S N 0.957 116.702 115.700 0.076 0.000 2.461 62 S HA 0.420 4.886 4.470 -0.007 0.000 0.322 62 S C 1.030 175.688 174.600 0.096 0.000 1.063 62 S CA -0.752 57.494 58.200 0.077 0.000 1.120 62 S CB 0.708 63.943 63.200 0.058 0.000 0.968 62 S HN 0.192 nan 8.310 nan 0.000 0.467 63 V N 6.062 126.036 119.914 0.101 0.000 2.324 63 V HA -0.206 3.910 4.120 -0.007 0.000 0.250 63 V C 1.601 177.653 176.094 -0.072 0.000 1.060 63 V CA 1.969 64.296 62.300 0.046 0.000 1.042 63 V CB -1.096 30.730 31.823 0.005 0.000 0.650 63 V HN 0.911 nan 8.190 nan 0.000 0.450 64 Y N 0.271 120.472 120.300 -0.164 0.000 2.373 64 Y HA 0.074 4.619 4.550 -0.009 0.000 0.293 64 Y C 2.438 178.266 175.900 -0.120 0.000 1.129 64 Y CA 0.842 58.757 58.100 -0.309 0.000 1.226 64 Y CB -0.708 37.471 38.460 -0.468 0.000 1.000 64 Y HN 0.176 nan 8.280 nan 0.000 0.549 65 A N -0.249 122.619 122.820 0.080 0.000 1.873 65 A HA -0.159 4.156 4.320 -0.007 0.000 0.215 65 A C 2.180 179.777 177.584 0.022 0.000 1.186 65 A CA 1.572 53.644 52.037 0.058 0.000 0.616 65 A CB -0.550 18.475 19.000 0.041 0.000 0.823 65 A HN 0.227 nan 8.150 nan 0.000 0.442 66 M N -0.160 119.461 119.600 0.035 0.000 2.159 66 M HA -0.125 4.351 4.480 -0.007 0.000 0.263 66 M C 2.469 178.818 176.300 0.081 0.000 1.063 66 M CA 1.568 56.880 55.300 0.021 0.000 1.110 66 M CB -1.551 31.169 32.600 0.200 0.000 1.374 66 M HN 0.500 nan 8.290 nan 0.000 0.411 67 A N -0.112 122.793 122.820 0.142 0.000 1.873 67 A HA -0.133 4.183 4.320 -0.007 0.000 0.215 67 A C 2.314 180.057 177.584 0.265 0.000 1.186 67 A CA 2.254 54.437 52.037 0.242 0.000 0.616 67 A CB -1.151 17.897 19.000 0.079 0.000 0.823 67 A HN 0.475 nan 8.150 nan 0.000 0.442 68 T N 0.861 115.563 114.554 0.246 0.000 2.684 68 T HA -0.149 4.197 4.350 -0.007 0.000 0.267 68 T C 1.803 176.535 174.700 0.053 0.000 1.036 68 T CA 1.564 63.800 62.100 0.226 0.000 1.148 68 T CB -0.478 68.520 68.868 0.216 0.000 0.863 68 T HN 0.369 nan 8.240 nan 0.000 0.436 69 L N -0.329 120.847 121.223 -0.079 0.000 2.042 69 L HA -0.078 4.258 4.340 -0.007 0.000 0.210 69 L C 2.304 179.045 176.870 -0.215 0.000 1.076 69 L CA 1.409 56.120 54.840 -0.214 0.000 0.749 69 L CB -0.644 41.180 42.059 -0.391 0.000 0.893 69 L HN 0.231 nan 8.230 nan 0.000 0.432 70 F N -0.152 119.819 119.950 0.035 0.000 2.407 70 F HA -0.051 4.471 4.527 -0.008 0.000 0.299 70 F C 2.420 178.183 175.800 -0.062 0.000 1.097 70 F CA 0.759 58.759 58.000 -0.000 0.000 1.422 70 F CB -0.804 38.199 39.000 0.005 0.000 1.067 70 F HN -0.004 nan 8.300 nan 0.000 0.539 71 A N 0.022 122.898 122.820 0.093 0.000 1.878 71 A HA 0.004 4.320 4.320 -0.007 0.000 0.213 71 A C 2.181 179.740 177.584 -0.042 0.000 1.192 71 A CA 0.768 52.788 52.037 -0.028 0.000 0.619 71 A CB -0.931 18.045 19.000 -0.039 0.000 0.837 71 A HN 0.304 nan 8.150 nan 0.000 0.446 72 L N 0.009 121.223 121.223 -0.014 0.000 2.187 72 L HA -0.206 4.129 4.340 -0.007 0.000 0.213 72 L C 2.345 179.218 176.870 0.005 0.000 1.100 72 L CA 1.619 56.450 54.840 -0.015 0.000 0.765 72 L CB -0.539 41.512 42.059 -0.013 0.000 0.904 72 L HN 0.515 nan 8.230 nan 0.000 0.437 73 D N 0.460 120.879 120.400 0.031 0.000 2.077 73 D HA -0.192 4.444 4.640 -0.007 0.000 0.196 73 D C 2.268 178.642 176.300 0.125 0.000 0.986 73 D CA 1.514 55.573 54.000 0.098 0.000 0.829 73 D CB 0.036 40.941 40.800 0.175 0.000 0.983 73 D HN 0.062 nan 8.370 nan 0.000 0.453 74 R N 0.043 120.553 120.500 0.016 0.000 2.105 74 R HA -0.049 4.287 4.340 -0.007 0.000 0.239 74 R C 2.408 178.702 176.300 -0.012 0.000 1.135 74 R CA 1.117 57.164 56.100 -0.089 0.000 0.967 74 R CB -0.417 29.627 30.300 -0.426 0.000 0.861 74 R HN 0.240 nan 8.270 nan 0.000 0.442 75 A N 0.766 123.561 122.820 -0.042 0.000 1.892 75 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 75 A C 2.304 179.869 177.584 -0.031 0.000 1.188 75 A CA 1.871 53.877 52.037 -0.050 0.000 0.631 75 A CB -1.131 17.836 19.000 -0.055 0.000 0.822 75 A HN 0.478 nan 8.150 nan 0.000 0.447 76 G N -1.546 107.261 108.800 0.011 0.000 2.708 76 G HA2 0.231 4.187 3.960 -0.007 0.000 0.210 76 G HA3 0.231 4.187 3.960 -0.007 0.000 0.210 76 G C 0.935 175.870 174.900 0.059 0.000 1.141 76 G CA 0.920 46.036 45.100 0.025 0.000 0.788 76 G HN 0.925 nan 8.290 nan 0.000 0.531 77 A N -0.303 122.577 122.820 0.101 0.000 2.535 77 A HA 0.567 4.883 4.320 -0.007 0.000 0.273 77 A C 1.849 179.511 177.584 0.131 0.000 1.267 77 A CA 0.050 52.191 52.037 0.174 0.000 0.940 77 A CB 0.320 19.561 19.000 0.402 0.000 1.101 77 A HN 0.105 nan 8.150 nan 0.000 0.521 78 V N -0.372 119.547 119.914 0.009 0.000 2.283 78 V HA -0.178 3.938 4.120 -0.007 0.000 0.243 78 V C 2.355 178.460 176.094 0.018 0.000 1.039 78 V CA 1.956 64.241 62.300 -0.024 0.000 1.016 78 V CB -0.930 30.803 31.823 -0.151 0.000 0.650 78 V HN 0.665 nan 8.190 nan 0.000 0.449 79 H N 0.438 119.550 119.070 0.070 0.000 2.387 79 H HA -0.105 4.447 4.556 -0.006 0.000 0.299 79 H C 2.505 177.870 175.328 0.062 0.000 1.090 79 H CA 1.924 58.006 56.048 0.057 0.000 1.332 79 H CB -0.797 28.992 29.762 0.045 0.000 1.386 79 H HN 0.397 nan 8.280 nan 0.000 0.516 80 T N 2.041 116.704 114.554 0.181 0.000 2.708 80 T HA -0.092 4.254 4.350 -0.007 0.000 0.266 80 T C 2.223 176.989 174.700 0.110 0.000 1.037 80 T CA 1.065 63.242 62.100 0.127 0.000 1.146 80 T CB -0.107 68.822 68.868 0.102 0.000 0.865 80 T HN 0.127 nan 8.240 nan 0.000 0.435 81 I N 1.761 122.404 120.570 0.122 0.000 2.113 81 I HA -0.178 3.988 4.170 -0.007 0.000 0.238 81 I C 2.624 178.794 176.117 0.089 0.000 1.070 81 I CA 1.557 62.918 61.300 0.102 0.000 1.332 81 I CB -1.529 36.549 38.000 0.130 0.000 1.044 81 I HN 0.385 nan 8.210 nan 0.000 0.402 82 Q N 0.644 120.507 119.800 0.104 0.000 2.077 82 Q HA -0.191 4.145 4.340 -0.007 0.000 0.206 82 Q C 2.337 178.390 176.000 0.087 0.000 0.989 82 Q CA 1.837 57.696 55.803 0.093 0.000 0.853 82 Q CB -0.631 28.175 28.738 0.113 0.000 0.907 82 Q HN 0.659 nan 8.270 nan 0.000 0.418 83 G N 1.282 110.142 108.800 0.100 0.000 2.491 83 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.218 83 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.218 83 G C 1.422 176.389 174.900 0.113 0.000 1.180 83 G CA 0.893 46.047 45.100 0.090 0.000 0.774 83 G HN 0.196 nan 8.290 nan 0.000 0.562 84 L N -0.049 121.252 121.223 0.130 0.000 2.042 84 L HA -0.165 4.171 4.340 -0.007 0.000 0.210 84 L C 3.077 180.054 176.870 0.178 0.000 1.076 84 L CA 1.019 55.972 54.840 0.188 0.000 0.749 84 L CB -0.580 41.517 42.059 0.064 0.000 0.893 84 L HN 0.281 nan 8.230 nan 0.000 0.432 85 C N -0.482 118.873 119.300 0.093 0.000 2.425 85 C HA -0.162 4.294 4.460 -0.007 0.000 0.277 85 C C 3.396 178.417 174.990 0.052 0.000 1.280 85 C CA 1.278 60.332 59.018 0.060 0.000 1.744 85 C CB -1.285 26.477 27.740 0.036 0.000 1.989 85 C HN 0.583 nan 8.230 nan 0.000 0.491 86 R N 0.673 121.203 120.500 0.050 0.000 2.057 86 R HA 0.120 4.456 4.340 -0.007 0.000 0.229 86 R C 2.390 178.685 176.300 -0.009 0.000 1.136 86 R CA 1.994 58.105 56.100 0.019 0.000 0.952 86 R CB -1.751 28.559 30.300 0.016 0.000 0.848 86 R HN 0.576 nan 8.270 nan 0.000 0.430 87 G N 0.020 108.814 108.800 -0.010 0.000 2.524 87 G HA2 0.026 3.982 3.960 -0.007 0.000 0.215 87 G HA3 0.026 3.982 3.960 -0.007 0.000 0.215 87 G C 0.578 175.325 174.900 -0.255 0.000 1.239 87 G CA 0.781 45.786 45.100 -0.158 0.000 0.798 87 G HN 0.558 nan 8.290 nan 0.000 0.557 88 Y N 0.451 120.737 120.300 -0.024 0.000 2.298 88 Y HA 0.347 4.893 4.550 -0.007 0.000 0.329 88 Y C 1.333 177.204 175.900 -0.048 0.000 1.293 88 Y CA -0.457 57.622 58.100 -0.035 0.000 1.388 88 Y CB 0.727 39.163 38.460 -0.040 0.000 1.309 88 Y HN 0.063 nan 8.280 nan 0.000 0.544 89 D N -0.226 120.231 120.400 0.094 0.000 2.213 89 D HA 0.058 4.694 4.640 -0.007 0.000 0.205 89 D C -0.616 175.653 176.300 -0.051 0.000 0.961 89 D CA 1.098 55.102 54.000 0.006 0.000 0.853 89 D CB 0.319 41.112 40.800 -0.011 0.000 0.967 89 D HN 0.160 nan 8.370 nan 0.000 0.496 90 V N 0.279 120.157 119.914 -0.060 0.000 2.841 90 V HA 0.471 4.587 4.120 -0.007 0.000 0.310 90 V C -0.717 175.300 176.094 -0.127 0.000 1.090 90 V CA -0.917 61.268 62.300 -0.192 0.000 0.930 90 V CB 2.769 34.315 31.823 -0.461 0.000 1.014 90 V HN -0.310 nan 8.190 nan 0.000 0.425 91 V N 5.212 125.045 119.914 -0.135 0.000 2.525 91 V HA 0.557 4.673 4.120 -0.007 0.000 0.299 91 V C -0.566 175.459 176.094 -0.114 0.000 1.034 91 V CA -0.330 61.897 62.300 -0.121 0.000 0.863 91 V CB 1.788 33.558 31.823 -0.088 0.000 0.999 91 V HN 0.709 nan 8.190 nan 0.000 0.423 92 I N 5.481 125.990 120.570 -0.100 0.000 2.404 92 I HA 0.516 4.682 4.170 -0.007 0.000 0.293 92 I C -0.665 175.410 176.117 -0.069 0.000 0.992 92 I CA -0.567 60.696 61.300 -0.061 0.000 1.149 92 I CB 1.787 39.782 38.000 -0.009 0.000 1.315 92 I HN 0.311 nan 8.210 nan 0.000 0.446 93 L N 4.912 126.103 121.223 -0.054 0.000 2.313 93 L HA 0.368 4.704 4.340 -0.007 0.000 0.283 93 L C -0.375 176.522 176.870 0.045 0.000 1.013 93 L CA -0.588 54.240 54.840 -0.019 0.000 0.816 93 L CB 1.692 43.724 42.059 -0.045 0.000 1.236 93 L HN 0.560 nan 8.230 nan 0.000 0.419 94 D N 6.197 126.623 120.400 0.043 0.000 2.453 94 D HA 0.223 4.859 4.640 -0.007 0.000 0.223 94 D C -0.132 176.254 176.300 0.143 0.000 1.183 94 D CA 0.038 54.076 54.000 0.062 0.000 0.933 94 D CB 0.153 40.964 40.800 0.019 0.000 1.038 94 D HN 0.441 nan 8.370 nan 0.000 0.513 95 R N 1.106 121.719 120.500 0.187 0.000 0.961 95 R HA -0.224 4.112 4.340 -0.007 0.000 0.431 95 R C -1.494 175.054 176.300 0.414 0.000 1.361 95 R CA 0.088 56.343 56.100 0.258 0.000 1.076 95 R CB -0.891 29.525 30.300 0.194 0.000 3.235 95 R HN 0.512 nan 8.270 nan 0.000 0.516 96 Y N 0.994 121.393 120.300 0.165 0.000 3.221 96 Y HA 0.391 4.938 4.550 -0.006 0.000 0.267 96 Y C 1.116 177.036 175.900 0.033 0.000 2.095 96 Y CA -0.065 58.081 58.100 0.077 0.000 1.020 96 Y CB 0.139 38.678 38.460 0.132 0.000 1.887 96 Y HN 0.167 nan 8.280 nan 0.000 0.454 97 V N 1.392 120.997 119.914 -0.515 0.000 2.343 97 V HA -0.237 3.879 4.120 -0.007 0.000 0.247 97 V C 2.319 178.472 176.094 0.097 0.000 1.051 97 V CA 2.426 64.506 62.300 -0.366 0.000 1.036 97 V CB -1.588 29.795 31.823 -0.734 0.000 0.654 97 V HN 0.757 nan 8.190 nan 0.000 0.451 98 A N -0.383 122.673 122.820 0.393 0.000 2.032 98 A HA -0.264 4.052 4.320 -0.007 0.000 0.221 98 A C 2.466 180.132 177.584 0.135 0.000 1.165 98 A CA 2.308 54.577 52.037 0.388 0.000 0.645 98 A CB -0.660 18.819 19.000 0.799 0.000 0.807 98 A HN 0.523 nan 8.150 nan 0.000 0.453 99 S N 0.050 115.876 115.700 0.210 0.000 2.368 99 S HA -0.154 4.312 4.470 -0.007 0.000 0.225 99 S C 1.977 176.614 174.600 0.060 0.000 1.030 99 S CA 1.309 59.627 58.200 0.196 0.000 0.999 99 S CB -0.419 62.877 63.200 0.160 0.000 0.844 99 S HN 0.699 nan 8.310 nan 0.000 0.459 100 N N 1.584 120.281 118.700 -0.006 0.000 2.166 100 N HA 0.008 4.744 4.740 -0.007 0.000 0.186 100 N C 1.675 177.152 175.510 -0.056 0.000 1.019 100 N CA 1.276 54.331 53.050 0.009 0.000 0.856 100 N CB -0.497 38.021 38.487 0.052 0.000 0.993 100 N HN 0.396 nan 8.380 nan 0.000 0.426 101 A N 0.486 123.199 122.820 -0.179 0.000 1.855 101 A HA 0.074 4.390 4.320 -0.007 0.000 0.215 101 A C 2.340 179.674 177.584 -0.416 0.000 1.191 101 A CA 1.913 53.736 52.037 -0.357 0.000 0.613 101 A CB -1.097 17.380 19.000 -0.871 0.000 0.829 101 A HN 0.313 nan 8.150 nan 0.000 0.442 102 A N -1.288 121.215 122.820 -0.528 0.000 1.865 102 A HA -0.116 4.200 4.320 -0.007 0.000 0.217 102 A C 2.135 179.370 177.584 -0.581 0.000 1.191 102 A CA 1.768 53.367 52.037 -0.731 0.000 0.623 102 A CB -0.896 17.238 19.000 -1.443 0.000 0.826 102 A HN 0.588 nan 8.150 nan 0.000 0.444 103 Y N 0.431 120.486 120.300 -0.409 0.000 2.220 103 Y HA -0.110 4.435 4.550 -0.009 0.000 0.291 103 Y C 3.091 178.794 175.900 -0.329 0.000 1.129 103 Y CA 1.470 59.355 58.100 -0.358 0.000 1.161 103 Y CB -0.416 37.855 38.460 -0.315 0.000 0.997 103 Y HN 0.268 nan 8.280 nan 0.000 0.522 104 S N -0.051 115.576 115.700 -0.121 0.000 2.356 104 S HA -0.249 4.217 4.470 -0.007 0.000 0.223 104 S C 2.357 176.837 174.600 -0.201 0.000 1.032 104 S CA 1.136 59.229 58.200 -0.179 0.000 1.005 104 S CB -0.779 62.280 63.200 -0.235 0.000 0.867 104 S HN 0.514 nan 8.310 nan 0.000 0.449 105 A N 1.726 124.414 122.820 -0.220 0.000 1.883 105 A HA 0.036 4.352 4.320 -0.007 0.000 0.217 105 A C 2.386 179.845 177.584 -0.209 0.000 1.186 105 A CA 1.876 53.795 52.037 -0.198 0.000 0.624 105 A CB -1.230 17.627 19.000 -0.239 0.000 0.822 105 A HN 0.532 nan 8.150 nan 0.000 0.444 106 A N -0.457 122.188 122.820 -0.292 0.000 1.933 106 A HA -0.176 4.140 4.320 -0.007 0.000 0.218 106 A C 2.228 179.630 177.584 -0.303 0.000 1.175 106 A CA 1.549 53.388 52.037 -0.331 0.000 0.628 106 A CB -0.475 18.271 19.000 -0.424 0.000 0.814 106 A HN 0.552 nan 8.150 nan 0.000 0.444 107 R N -0.874 119.490 120.500 -0.228 0.000 2.148 107 R HA 0.029 4.365 4.340 -0.007 0.000 0.227 107 R C 1.063 177.372 176.300 0.016 0.000 1.103 107 R CA 1.114 57.135 56.100 -0.131 0.000 0.983 107 R CB -0.293 29.941 30.300 -0.111 0.000 0.874 107 R HN 0.501 nan 8.270 nan 0.000 0.451 108 L N -0.494 120.735 121.223 0.010 0.000 2.628 108 L HA 0.156 4.492 4.340 -0.007 0.000 0.229 108 L C -0.451 176.531 176.870 0.187 0.000 1.137 108 L CA -0.181 54.721 54.840 0.103 0.000 0.909 108 L CB -0.156 41.928 42.059 0.042 0.000 1.137 108 L HN 0.228 nan 8.230 nan 0.000 0.470 109 H N -0.191 118.833 119.070 -0.076 0.000 2.692 109 H HA -0.180 4.375 4.556 -0.002 0.000 0.316 109 H C 0.117 175.405 175.328 -0.066 0.000 1.176 109 H CA 0.509 56.514 56.048 -0.071 0.000 1.142 109 H CB -1.664 28.067 29.762 -0.051 0.000 1.475 109 H HN 0.508 nan 8.280 nan 0.000 0.423 110 E N -0.010 120.185 120.200 -0.008 0.000 2.281 110 E HA 0.413 4.759 4.350 -0.007 0.000 0.257 110 E C 0.436 176.991 176.600 -0.074 0.000 0.971 110 E CA -1.094 55.291 56.400 -0.024 0.000 0.839 110 E CB 1.100 30.784 29.700 -0.027 0.000 1.238 110 E HN 0.462 nan 8.360 nan 0.000 0.412 111 N N -0.781 117.878 118.700 -0.068 0.000 2.518 111 N HA 0.328 5.064 4.740 -0.007 0.000 0.284 111 N C 0.319 175.757 175.510 -0.118 0.000 1.230 111 N CA -0.254 52.739 53.050 -0.096 0.000 0.941 111 N CB 0.607 39.054 38.487 -0.066 0.000 1.219 111 N HN 0.435 nan 8.380 nan 0.000 0.560 112 A N -0.191 122.537 122.820 -0.154 0.000 1.986 112 A HA -0.086 4.230 4.320 -0.007 0.000 0.220 112 A C 1.893 179.420 177.584 -0.095 0.000 1.171 112 A CA 2.166 54.086 52.037 -0.195 0.000 0.640 112 A CB -1.525 17.346 19.000 -0.216 0.000 0.811 112 A HN 0.897 nan 8.150 nan 0.000 0.451 113 A N -0.498 122.300 122.820 -0.036 0.000 2.238 113 A HA 0.453 4.769 4.320 -0.007 0.000 0.208 113 A C 1.432 179.038 177.584 0.037 0.000 1.177 113 A CA 0.755 52.806 52.037 0.025 0.000 0.804 113 A CB -1.017 17.996 19.000 0.022 0.000 0.823 113 A HN 0.727 nan 8.150 nan 0.000 0.482 114 G N -0.581 108.225 108.800 0.011 0.000 2.583 114 G HA2 0.204 4.160 3.960 -0.007 0.000 0.275 114 G HA3 0.204 4.160 3.960 -0.007 0.000 0.275 114 G C 0.785 175.731 174.900 0.077 0.000 1.342 114 G CA -0.159 44.959 45.100 0.029 0.000 1.030 114 G HN 0.351 nan 8.290 nan 0.000 0.520 115 K N -0.396 120.059 120.400 0.092 0.000 2.116 115 K HA 0.052 4.368 4.320 -0.007 0.000 0.203 115 K C 2.832 179.568 176.600 0.227 0.000 1.052 115 K CA 0.920 57.299 56.287 0.154 0.000 0.952 115 K CB -0.092 32.489 32.500 0.135 0.000 0.729 115 K HN 0.379 nan 8.250 nan 0.000 0.446 116 A N 1.798 124.709 122.820 0.153 0.000 1.877 116 A HA -0.118 4.198 4.320 -0.007 0.000 0.216 116 A C 2.399 180.085 177.584 0.169 0.000 1.186 116 A CA 1.868 53.961 52.037 0.092 0.000 0.620 116 A CB -0.671 18.259 19.000 -0.117 0.000 0.822 116 A HN 0.308 nan 8.150 nan 0.000 0.443 117 A N -0.139 122.732 122.820 0.085 0.000 1.902 117 A HA 0.147 4.463 4.320 -0.007 0.000 0.217 117 A C 2.505 180.313 177.584 0.373 0.000 1.181 117 A CA 2.163 54.251 52.037 0.085 0.000 0.623 117 A CB -1.027 17.907 19.000 -0.109 0.000 0.818 117 A HN 1.083 nan 8.150 nan 0.000 0.443 118 A N -1.777 121.241 122.820 0.329 0.000 1.933 118 A HA -0.146 4.170 4.320 -0.007 0.000 0.218 118 A C 1.980 179.756 177.584 0.320 0.000 1.175 118 A CA 1.469 53.702 52.037 0.326 0.000 0.628 118 A CB -0.856 18.286 19.000 0.237 0.000 0.814 118 A HN 0.865 nan 8.150 nan 0.000 0.444 119 W N 0.480 121.874 121.300 0.156 0.000 2.358 119 W HA -0.155 4.506 4.660 0.000 0.000 0.303 119 W C 1.846 178.428 176.519 0.106 0.000 1.208 119 W CA 2.065 59.498 57.345 0.146 0.000 1.274 119 W CB -0.152 29.445 29.460 0.228 0.000 1.138 119 W HN 0.094 nan 8.180 nan 0.000 0.515 120 V N 0.942 121.062 119.914 0.344 0.000 2.427 120 V HA -0.312 3.803 4.120 -0.007 0.000 0.248 120 V C 2.567 178.632 176.094 -0.048 0.000 1.051 120 V CA 2.003 64.366 62.300 0.105 0.000 1.048 120 V CB -0.958 31.025 31.823 0.267 0.000 0.666 120 V HN 0.225 nan 8.190 nan 0.000 0.456 121 Q N 0.154 120.051 119.800 0.162 0.000 2.030 121 Q HA -0.192 4.144 4.340 -0.007 0.000 0.204 121 Q C 2.526 178.472 176.000 -0.091 0.000 0.986 121 Q CA 1.817 57.621 55.803 0.003 0.000 0.843 121 Q CB -0.245 28.537 28.738 0.073 0.000 0.904 121 Q HN 0.598 nan 8.270 nan 0.000 0.420 122 R N -0.219 120.221 120.500 -0.101 0.000 2.081 122 R HA -0.098 4.238 4.340 -0.007 0.000 0.235 122 R C 2.290 178.435 176.300 -0.259 0.000 1.131 122 R CA 1.113 57.123 56.100 -0.150 0.000 0.960 122 R CB -0.229 29.992 30.300 -0.131 0.000 0.856 122 R HN 0.252 nan 8.270 nan 0.000 0.436 123 I N 1.101 121.394 120.570 -0.462 0.000 2.277 123 I HA -0.140 4.026 4.170 -0.007 0.000 0.243 123 I C 2.140 178.033 176.117 -0.372 0.000 1.094 123 I CA 1.417 62.417 61.300 -0.501 0.000 1.393 123 I CB -1.058 36.414 38.000 -0.880 0.000 1.078 123 I HN 0.205 nan 8.210 nan 0.000 0.417 124 E N 0.293 120.234 120.200 -0.432 0.000 2.033 124 E HA -0.108 4.238 4.350 -0.007 0.000 0.189 124 E C 2.267 178.658 176.600 -0.349 0.000 0.979 124 E CA 1.058 57.187 56.400 -0.452 0.000 0.802 124 E CB -0.179 29.131 29.700 -0.649 0.000 0.763 124 E HN 0.258 nan 8.360 nan 0.000 0.449 125 F N 1.358 121.192 119.950 -0.193 0.000 2.094 125 F HA 0.008 4.532 4.527 -0.006 0.000 0.291 125 F C 2.513 178.231 175.800 -0.137 0.000 1.109 125 F CA 0.917 58.816 58.000 -0.169 0.000 1.221 125 F CB -1.209 37.666 39.000 -0.208 0.000 1.014 125 F HN -0.021 nan 8.300 nan 0.000 0.473 126 A N 0.196 123.051 122.820 0.057 0.000 1.835 126 A HA -0.198 4.118 4.320 -0.007 0.000 0.215 126 A C 2.370 179.930 177.584 -0.040 0.000 1.199 126 A CA 2.074 54.107 52.037 -0.007 0.000 0.615 126 A CB -0.901 18.081 19.000 -0.031 0.000 0.838 126 A HN 0.312 nan 8.150 nan 0.000 0.444 127 R N -0.582 119.866 120.500 -0.086 0.000 2.057 127 R HA 0.082 4.418 4.340 -0.007 0.000 0.229 127 R C 1.815 178.066 176.300 -0.082 0.000 1.136 127 R CA 1.341 57.387 56.100 -0.090 0.000 0.952 127 R CB -0.320 29.903 30.300 -0.130 0.000 0.848 127 R HN 0.487 nan 8.270 nan 0.000 0.430 128 L N 0.103 121.261 121.223 -0.108 0.000 2.554 128 L HA 0.206 4.542 4.340 -0.007 0.000 0.226 128 L C 0.958 177.793 176.870 -0.058 0.000 1.137 128 L CA 0.460 55.244 54.840 -0.094 0.000 0.863 128 L CB 0.046 42.027 42.059 -0.130 0.000 0.985 128 L HN 0.613 nan 8.230 nan 0.000 0.451 129 G N 1.156 109.938 108.800 -0.031 0.000 2.305 129 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.287 129 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.287 129 G C 0.130 175.057 174.900 0.046 0.000 1.036 129 G CA -0.197 44.910 45.100 0.013 0.000 0.887 129 G HN 0.110 nan 8.290 nan 0.000 0.505 130 L N 1.343 122.605 121.223 0.064 0.000 2.367 130 L HA 0.302 4.638 4.340 -0.007 0.000 0.275 130 L C -1.107 175.933 176.870 0.283 0.000 1.129 130 L CA -1.476 53.442 54.840 0.130 0.000 0.839 130 L CB 0.400 42.459 42.059 -0.001 0.000 1.133 130 L HN 0.102 nan 8.230 nan 0.000 0.453 131 P HA 0.029 nan 4.420 nan 0.000 0.265 131 P C -0.630 176.818 177.300 0.247 0.000 1.193 131 P CA -0.094 63.117 63.100 0.185 0.000 0.765 131 P CB 0.617 32.396 31.700 0.131 0.000 0.823 132 K N 4.516 124.899 120.400 -0.029 0.000 2.249 132 K HA 0.268 4.583 4.320 -0.007 0.000 0.280 132 K C -1.823 174.752 176.600 -0.042 0.000 1.033 132 K CA -1.636 54.519 56.287 -0.221 0.000 0.946 132 K CB 0.109 32.244 32.500 -0.607 0.000 1.005 132 K HN 0.433 nan 8.250 nan 0.000 0.469 133 P HA 0.003 nan 4.420 nan 0.000 0.276 133 P C -0.414 176.834 177.300 -0.088 0.000 1.230 133 P CA -0.120 62.988 63.100 0.012 0.000 0.776 133 P CB 0.836 32.581 31.700 0.076 0.000 0.888 134 D N 1.341 121.692 120.400 -0.081 0.000 2.178 134 D HA -0.097 4.539 4.640 -0.007 0.000 0.201 134 D C 0.027 176.088 176.300 -0.399 0.000 0.980 134 D CA 1.725 55.598 54.000 -0.211 0.000 0.842 134 D CB 0.144 40.905 40.800 -0.065 0.000 0.948 134 D HN 0.477 nan 8.370 nan 0.000 0.472 135 W N -0.030 121.210 121.300 -0.101 0.000 3.127 135 W HA 0.385 5.040 4.660 -0.007 0.000 0.330 135 W C -0.638 175.732 176.519 -0.248 0.000 1.187 135 W CA -0.719 56.545 57.345 -0.135 0.000 1.198 135 W CB 1.420 30.836 29.460 -0.074 0.000 1.408 135 W HN -0.419 nan 8.180 nan 0.000 0.529 136 Q N 1.918 121.623 119.800 -0.158 0.000 2.337 136 Q HA 0.418 4.753 4.340 -0.007 0.000 0.264 136 Q C -1.106 174.647 176.000 -0.411 0.000 1.007 136 Q CA -0.676 54.754 55.803 -0.621 0.000 0.727 136 Q CB 2.305 30.008 28.738 -1.724 0.000 1.256 136 Q HN 0.214 nan 8.270 nan 0.000 0.467 137 V N 3.599 123.428 119.914 -0.141 0.000 2.389 137 V HA 0.132 4.248 4.120 -0.007 0.000 0.264 137 V C -0.235 175.905 176.094 0.077 0.000 1.049 137 V CA -0.495 61.817 62.300 0.020 0.000 0.932 137 V CB 0.768 32.595 31.823 0.007 0.000 1.011 137 V HN 0.560 nan 8.190 nan 0.000 0.475 138 L N 7.467 128.846 121.223 0.260 0.000 2.328 138 L HA 0.401 4.737 4.340 -0.007 0.000 0.280 138 L C -0.109 176.804 176.870 0.072 0.000 1.111 138 L CA -0.298 54.687 54.840 0.242 0.000 0.909 138 L CB 0.576 42.884 42.059 0.414 0.000 1.277 138 L HN 0.607 nan 8.230 nan 0.000 0.433 139 L N 5.457 126.680 121.223 -0.000 0.000 2.574 139 L HA 0.358 4.694 4.340 -0.007 0.000 0.281 139 L C 0.486 177.336 176.870 -0.033 0.000 1.212 139 L CA 0.056 54.889 54.840 -0.012 0.000 1.082 139 L CB -0.547 41.501 42.059 -0.018 0.000 1.362 139 L HN 0.726 nan 8.230 nan 0.000 0.451 140 A N 5.317 128.130 122.820 -0.011 0.000 2.404 140 A HA 0.579 4.895 4.320 -0.007 0.000 0.273 140 A C -0.335 177.244 177.584 -0.008 0.000 1.144 140 A CA 0.143 52.171 52.037 -0.015 0.000 0.806 140 A CB 0.211 19.213 19.000 0.003 0.000 1.080 140 A HN 1.140 nan 8.150 nan 0.000 0.509 141 V N 1.307 121.216 119.914 -0.009 0.000 2.733 141 V HA 0.712 4.828 4.120 -0.007 0.000 0.306 141 V C 0.047 176.141 176.094 0.001 0.000 1.084 141 V CA -0.261 62.038 62.300 -0.002 0.000 0.905 141 V CB 0.969 32.793 31.823 0.002 0.000 1.010 141 V HN 1.452 nan 8.190 nan 0.000 0.424 142 S N 3.668 119.368 115.700 0.001 0.000 2.599 142 S HA 0.226 4.691 4.470 -0.007 0.000 0.303 142 S C 1.532 176.134 174.600 0.003 0.000 1.267 142 S CA 0.315 58.515 58.200 -0.000 0.000 1.055 142 S CB 0.859 64.059 63.200 0.000 0.000 0.790 142 S HN 2.254 nan 8.310 nan 0.000 0.500 143 A N 2.762 125.581 122.820 -0.001 0.000 1.978 143 A HA 0.067 4.383 4.320 -0.007 0.000 0.220 143 A C 2.369 179.957 177.584 0.007 0.000 1.170 143 A CA 1.854 53.892 52.037 0.002 0.000 0.636 143 A CB -1.739 17.255 19.000 -0.011 0.000 0.810 143 A HN 1.203 nan 8.150 nan 0.000 0.448 144 E N -0.849 119.354 120.200 0.004 0.000 2.028 144 E HA 0.119 4.465 4.350 -0.007 0.000 0.190 144 E C 2.378 178.984 176.600 0.010 0.000 0.984 144 E CA 1.907 58.311 56.400 0.007 0.000 0.800 144 E CB -1.514 28.188 29.700 0.003 0.000 0.758 144 E HN 1.207 nan 8.360 nan 0.000 0.448 145 L N 0.722 121.950 121.223 0.009 0.000 2.046 145 L HA 0.423 4.759 4.340 -0.007 0.000 0.208 145 L C 3.084 179.963 176.870 0.016 0.000 1.077 145 L CA 2.747 57.593 54.840 0.011 0.000 0.747 145 L CB -1.700 40.363 42.059 0.008 0.000 0.896 145 L HN 0.706 nan 8.230 nan 0.000 0.432 146 A N 0.008 122.839 122.820 0.019 0.000 1.902 146 A HA 0.047 4.363 4.320 -0.007 0.000 0.217 146 A C 2.784 180.389 177.584 0.035 0.000 1.181 146 A CA 1.901 53.956 52.037 0.029 0.000 0.623 146 A CB -1.459 17.561 19.000 0.034 0.000 0.818 146 A HN 0.977 nan 8.150 nan 0.000 0.443 147 G N -0.769 108.050 108.800 0.032 0.000 2.432 147 G HA2 -0.246 3.710 3.960 -0.007 0.000 0.219 147 G HA3 -0.246 3.710 3.960 -0.007 0.000 0.219 147 G C 1.488 176.405 174.900 0.029 0.000 1.135 147 G CA 1.036 46.156 45.100 0.034 0.000 0.767 147 G HN 0.494 nan 8.290 nan 0.000 0.550 148 E N 0.619 120.832 120.200 0.023 0.000 2.077 148 E HA -0.121 4.225 4.350 -0.007 0.000 0.193 148 E C 2.472 179.085 176.600 0.022 0.000 0.989 148 E CA 0.739 57.150 56.400 0.019 0.000 0.800 148 E CB -0.185 29.524 29.700 0.015 0.000 0.746 148 E HN 0.489 nan 8.360 nan 0.000 0.452 149 R N -0.094 120.421 120.500 0.025 0.000 2.092 149 R HA -0.042 4.294 4.340 -0.007 0.000 0.231 149 R C 2.475 178.795 176.300 0.033 0.000 1.119 149 R CA 1.439 57.556 56.100 0.027 0.000 0.970 149 R CB -0.067 30.250 30.300 0.028 0.000 0.864 149 R HN -0.017 nan 8.270 nan 0.000 0.440 150 S N 0.258 115.982 115.700 0.040 0.000 2.368 150 S HA -0.077 4.389 4.470 -0.007 0.000 0.225 150 S C 1.807 176.428 174.600 0.036 0.000 1.030 150 S CA 1.138 59.366 58.200 0.046 0.000 0.999 150 S CB -0.092 63.142 63.200 0.057 0.000 0.844 150 S HN 0.399 nan 8.310 nan 0.000 0.459 151 R N 0.373 120.891 120.500 0.030 0.000 2.066 151 R HA -0.024 4.312 4.340 -0.007 0.000 0.232 151 R C 2.678 178.991 176.300 0.021 0.000 1.131 151 R CA 1.211 57.325 56.100 0.023 0.000 0.955 151 R CB -0.810 29.502 30.300 0.020 0.000 0.851 151 R HN 0.457 nan 8.270 nan 0.000 0.432 152 G N 0.926 109.738 108.800 0.020 0.000 2.418 152 G HA2 -0.306 3.649 3.960 -0.007 0.000 0.217 152 G HA3 -0.306 3.649 3.960 -0.007 0.000 0.217 152 G C 1.497 176.408 174.900 0.019 0.000 1.158 152 G CA 0.644 45.754 45.100 0.017 0.000 0.771 152 G HN 0.210 nan 8.290 nan 0.000 0.545 153 R N 0.519 121.034 120.500 0.024 0.000 2.083 153 R HA 0.006 4.342 4.340 -0.007 0.000 0.237 153 R C 2.899 179.214 176.300 0.026 0.000 1.137 153 R CA 1.721 57.837 56.100 0.026 0.000 0.951 153 R CB -0.458 29.862 30.300 0.033 0.000 0.851 153 R HN 0.279 nan 8.270 nan 0.000 0.434 154 A N 0.070 122.907 122.820 0.028 0.000 1.933 154 A HA -0.164 4.151 4.320 -0.007 0.000 0.218 154 A C 1.982 179.578 177.584 0.020 0.000 1.175 154 A CA 1.211 53.264 52.037 0.027 0.000 0.628 154 A CB -0.355 18.660 19.000 0.026 0.000 0.814 154 A HN 0.336 nan 8.150 nan 0.000 0.444 155 Q N -0.202 119.608 119.800 0.017 0.000 2.123 155 Q HA -0.145 4.191 4.340 -0.007 0.000 0.199 155 Q C 2.176 178.183 176.000 0.012 0.000 0.966 155 Q CA 1.718 57.529 55.803 0.013 0.000 0.845 155 Q CB -0.408 28.337 28.738 0.012 0.000 0.907 155 Q HN 0.931 nan 8.270 nan 0.000 0.439 156 R N 0.144 120.652 120.500 0.013 0.000 2.276 156 R HA 0.081 4.417 4.340 -0.007 0.000 0.203 156 R C -0.027 176.279 176.300 0.010 0.000 1.017 156 R CA 0.547 56.653 56.100 0.010 0.000 1.010 156 R CB 0.279 30.586 30.300 0.011 0.000 0.900 156 R HN -0.114 nan 8.270 nan 0.000 0.469 157 D N 1.270 121.676 120.400 0.012 0.000 2.481 157 D HA 0.192 4.828 4.640 -0.007 0.000 0.246 157 D C -1.691 174.615 176.300 0.009 0.000 1.109 157 D CA -2.399 51.607 54.000 0.009 0.000 0.845 157 D CB 2.251 43.057 40.800 0.011 0.000 1.160 157 D HN -0.118 nan 8.370 nan 0.000 0.534 158 P HA -0.075 nan 4.420 nan 0.000 0.214 158 P C 0.763 178.064 177.300 0.002 0.000 1.163 158 P CA 0.653 63.755 63.100 0.003 0.000 0.889 158 P CB 0.279 31.980 31.700 0.001 0.000 0.790 159 G N 0.298 109.096 108.800 -0.003 0.000 3.286 159 G HA2 0.400 4.356 3.960 -0.007 0.000 0.303 159 G HA3 0.400 4.356 3.960 -0.007 0.000 0.303 159 G C -0.003 174.892 174.900 -0.008 0.000 0.974 159 G CA -0.272 44.822 45.100 -0.010 0.000 1.635 159 G HN 0.199 nan 8.290 nan 0.000 0.535 160 R N 0.305 120.811 120.500 0.011 0.000 2.752 160 R HA 0.674 5.010 4.340 -0.007 0.000 0.277 160 R C -1.984 174.355 176.300 0.065 0.000 1.024 160 R CA -0.299 55.820 56.100 0.033 0.000 0.866 160 R CB 1.385 31.700 30.300 0.025 0.000 1.278 160 R HN 0.952 nan 8.270 nan 0.000 0.473 161 A N 1.929 124.811 122.820 0.103 0.000 2.601 161 A HA 0.339 4.655 4.320 -0.007 0.000 0.303 161 A C -1.439 176.175 177.584 0.051 0.000 1.004 161 A CA -0.770 51.312 52.037 0.077 0.000 0.742 161 A CB 0.895 19.945 19.000 0.083 0.000 1.250 161 A HN 0.710 nan 8.150 nan 0.000 0.406 162 R N 0.532 121.027 120.500 -0.009 0.000 2.738 162 R HA 0.372 4.708 4.340 -0.007 0.000 0.268 162 R C -0.077 176.110 176.300 -0.188 0.000 1.062 162 R CA 0.657 56.734 56.100 -0.038 0.000 1.158 162 R CB 0.286 30.580 30.300 -0.009 0.000 1.046 162 R HN 0.868 nan 8.270 nan 0.000 0.493 163 D N -0.412 119.868 120.400 -0.200 0.000 2.569 163 D HA 0.107 4.743 4.640 -0.007 0.000 0.266 163 D C 0.377 176.591 176.300 -0.143 0.000 1.164 163 D CA -0.756 53.025 54.000 -0.364 0.000 1.071 163 D CB 0.314 40.901 40.800 -0.356 0.000 1.183 163 D HN 0.177 nan 8.370 nan 0.000 0.613 164 N N -0.890 117.726 118.700 -0.139 0.000 2.137 164 N HA -0.182 4.554 4.740 -0.007 0.000 0.190 164 N C 1.404 177.041 175.510 0.213 0.000 1.017 164 N CA 1.229 54.287 53.050 0.013 0.000 0.859 164 N CB -0.328 38.164 38.487 0.009 0.000 1.002 164 N HN 0.429 nan 8.380 nan 0.000 0.428 165 Y N 1.428 121.751 120.300 0.039 0.000 2.243 165 Y HA 0.026 4.570 4.550 -0.010 0.000 0.293 165 Y C 2.200 178.153 175.900 0.089 0.000 1.124 165 Y CA 0.362 58.517 58.100 0.092 0.000 1.159 165 Y CB -0.699 37.837 38.460 0.125 0.000 1.008 165 Y HN 0.184 nan 8.280 nan 0.000 0.527 166 E N -0.092 120.243 120.200 0.224 0.000 2.274 166 E HA -0.127 4.219 4.350 -0.007 0.000 0.194 166 E C 2.038 178.692 176.600 0.089 0.000 0.996 166 E CA 0.633 57.117 56.400 0.141 0.000 0.840 166 E CB -0.117 29.641 29.700 0.096 0.000 0.772 166 E HN 0.415 nan 8.360 nan 0.000 0.491 167 R N 0.746 121.290 120.500 0.073 0.000 2.200 167 R HA 0.001 4.337 4.340 -0.007 0.000 0.208 167 R C 0.619 176.951 176.300 0.054 0.000 1.033 167 R CA 0.401 56.528 56.100 0.046 0.000 1.000 167 R CB 0.164 30.478 30.300 0.023 0.000 0.906 167 R HN -0.004 nan 8.270 nan 0.000 0.462 168 D N 0.732 121.180 120.400 0.080 0.000 2.453 168 D HA 0.134 4.770 4.640 -0.007 0.000 0.223 168 D C 0.664 176.987 176.300 0.038 0.000 1.183 168 D CA -0.086 53.950 54.000 0.061 0.000 0.933 168 D CB 1.170 42.018 40.800 0.080 0.000 1.038 168 D HN 0.125 nan 8.370 nan 0.000 0.513 169 A N 4.092 126.927 122.820 0.024 0.000 1.902 169 A HA -0.198 4.118 4.320 -0.007 0.000 0.217 169 A C 1.857 179.431 177.584 -0.016 0.000 1.181 169 A CA 1.225 53.268 52.037 0.010 0.000 0.623 169 A CB -0.180 18.826 19.000 0.010 0.000 0.818 169 A HN 0.477 nan 8.150 nan 0.000 0.443 170 E N -0.410 119.778 120.200 -0.021 0.000 2.153 170 E HA -0.150 4.196 4.350 -0.007 0.000 0.194 170 E C 1.799 178.336 176.600 -0.105 0.000 0.988 170 E CA 1.015 57.385 56.400 -0.050 0.000 0.811 170 E CB -0.410 29.274 29.700 -0.027 0.000 0.746 170 E HN 0.560 nan 8.360 nan 0.000 0.466 171 L N 0.551 121.716 121.223 -0.096 0.000 2.056 171 L HA -0.159 4.177 4.340 -0.007 0.000 0.207 171 L C 1.844 178.606 176.870 -0.181 0.000 1.078 171 L CA 1.720 56.463 54.840 -0.162 0.000 0.749 171 L CB -0.379 41.611 42.059 -0.115 0.000 0.901 171 L HN 0.002 nan 8.230 nan 0.000 0.433 172 Q N -0.206 119.538 119.800 -0.094 0.000 2.096 172 Q HA -0.258 4.078 4.340 -0.007 0.000 0.204 172 Q C 2.230 178.168 176.000 -0.104 0.000 0.982 172 Q CA 2.101 57.857 55.803 -0.078 0.000 0.850 172 Q CB -0.412 28.328 28.738 0.004 0.000 0.901 172 Q HN 0.701 nan 8.270 nan 0.000 0.422 173 Q N 0.012 119.758 119.800 -0.092 0.000 2.046 173 Q HA -0.074 4.262 4.340 -0.007 0.000 0.200 173 Q C 2.154 178.079 176.000 -0.125 0.000 0.975 173 Q CA 0.998 56.750 55.803 -0.085 0.000 0.836 173 Q CB -0.075 28.622 28.738 -0.067 0.000 0.896 173 Q HN 0.291 nan 8.270 nan 0.000 0.428 174 R N -0.248 120.146 120.500 -0.178 0.000 2.148 174 R HA -0.047 4.289 4.340 -0.007 0.000 0.227 174 R C 2.129 178.271 176.300 -0.264 0.000 1.103 174 R CA 1.452 57.419 56.100 -0.222 0.000 0.983 174 R CB -0.200 29.919 30.300 -0.301 0.000 0.874 174 R HN 0.237 nan 8.270 nan 0.000 0.451 175 T N -0.060 114.301 114.554 -0.320 0.000 2.812 175 T HA -0.052 4.294 4.350 -0.007 0.000 0.264 175 T C 1.946 176.511 174.700 -0.226 0.000 1.042 175 T CA 1.314 63.142 62.100 -0.452 0.000 1.140 175 T CB -0.344 68.078 68.868 -0.744 0.000 0.870 175 T HN 0.480 nan 8.240 nan 0.000 0.445 176 G N 1.379 110.122 108.800 -0.094 0.000 2.440 176 G HA2 -0.099 3.857 3.960 -0.007 0.000 0.218 176 G HA3 -0.099 3.857 3.960 -0.007 0.000 0.218 176 G C 1.839 176.730 174.900 -0.015 0.000 1.154 176 G CA 0.960 46.073 45.100 0.022 0.000 0.767 176 G HN 0.570 nan 8.290 nan 0.000 0.552 177 A N 0.071 122.841 122.820 -0.083 0.000 1.877 177 A HA 0.043 4.359 4.320 -0.007 0.000 0.216 177 A C 2.601 180.110 177.584 -0.126 0.000 1.186 177 A CA 1.973 53.954 52.037 -0.093 0.000 0.620 177 A CB -0.691 18.246 19.000 -0.105 0.000 0.822 177 A HN 0.289 nan 8.150 nan 0.000 0.443 178 V N -1.681 118.117 119.914 -0.194 0.000 2.515 178 V HA -0.228 3.888 4.120 -0.007 0.000 0.250 178 V C 2.332 178.258 176.094 -0.280 0.000 1.058 178 V CA 1.670 63.811 62.300 -0.264 0.000 1.064 178 V CB -1.024 30.583 31.823 -0.359 0.000 0.675 178 V HN 0.615 nan 8.190 nan 0.000 0.461 179 Y N 0.879 121.020 120.300 -0.265 0.000 2.224 179 Y HA -0.193 4.354 4.550 -0.006 0.000 0.289 179 Y C 2.510 178.215 175.900 -0.326 0.000 1.146 179 Y CA 1.146 59.078 58.100 -0.279 0.000 1.182 179 Y CB -0.866 37.507 38.460 -0.145 0.000 0.983 179 Y HN 0.200 nan 8.280 nan 0.000 0.524 180 A N -0.126 122.665 122.820 -0.048 0.000 1.902 180 A HA -0.200 4.116 4.320 -0.007 0.000 0.217 180 A C 2.115 179.605 177.584 -0.156 0.000 1.181 180 A CA 1.833 53.816 52.037 -0.090 0.000 0.623 180 A CB -0.583 18.385 19.000 -0.052 0.000 0.818 180 A HN 0.525 nan 8.150 nan 0.000 0.443 181 E N -0.128 119.970 120.200 -0.169 0.000 2.106 181 E HA -0.124 4.221 4.350 -0.007 0.000 0.192 181 E C 1.928 178.387 176.600 -0.234 0.000 0.984 181 E CA 1.074 57.373 56.400 -0.168 0.000 0.806 181 E CB -0.291 29.318 29.700 -0.152 0.000 0.750 181 E HN 0.643 nan 8.360 nan 0.000 0.458 182 L N 0.512 121.515 121.223 -0.368 0.000 2.093 182 L HA -0.143 4.193 4.340 -0.007 0.000 0.208 182 L C 2.588 179.027 176.870 -0.719 0.000 1.085 182 L CA 0.922 55.473 54.840 -0.482 0.000 0.755 182 L CB -0.482 41.190 42.059 -0.644 0.000 0.904 182 L HN 0.129 nan 8.230 nan 0.000 0.435 183 A N 0.186 122.462 122.820 -0.907 0.000 1.898 183 A HA -0.090 4.226 4.320 -0.007 0.000 0.216 183 A C 2.563 180.010 177.584 -0.229 0.000 1.181 183 A CA 1.519 53.071 52.037 -0.809 0.000 0.620 183 A CB -0.634 18.164 19.000 -0.337 0.000 0.819 183 A HN 0.367 nan 8.150 nan 0.000 0.442 184 A N 0.119 122.846 122.820 -0.156 0.000 1.933 184 A HA -0.207 4.109 4.320 -0.007 0.000 0.218 184 A C 2.129 179.702 177.584 -0.018 0.000 1.175 184 A CA 1.739 53.748 52.037 -0.047 0.000 0.628 184 A CB -0.552 18.420 19.000 -0.046 0.000 0.814 184 A HN 0.769 nan 8.150 nan 0.000 0.444 185 Q N -0.801 118.975 119.800 -0.040 0.000 2.320 185 Q HA 0.341 4.677 4.340 -0.007 0.000 0.201 185 Q C 0.815 176.865 176.000 0.083 0.000 0.910 185 Q CA 0.576 56.395 55.803 0.026 0.000 0.946 185 Q CB -0.522 28.241 28.738 0.041 0.000 1.062 185 Q HN 0.864 nan 8.270 nan 0.000 0.503 186 G N 1.821 110.675 108.800 0.089 0.000 2.366 186 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.299 186 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.299 186 G C -0.523 174.599 174.900 0.370 0.000 1.020 186 G CA 0.249 45.514 45.100 0.276 0.000 1.026 186 G HN 0.639 nan 8.290 nan 0.000 0.512 187 W N -0.083 121.313 121.300 0.160 0.000 2.322 187 W HA 0.399 5.056 4.660 -0.006 0.000 0.328 187 W C 1.347 178.119 176.519 0.420 0.000 1.395 187 W CA 1.339 58.826 57.345 0.236 0.000 1.267 187 W CB 0.375 29.924 29.460 0.149 0.000 1.259 187 W HN 1.350 nan 8.180 nan 0.000 0.560 188 G N 3.197 111.893 108.800 -0.174 0.000 2.196 188 G HA2 0.057 4.012 3.960 -0.007 0.000 0.268 188 G HA3 0.057 4.012 3.960 -0.007 0.000 0.268 188 G C 0.401 175.180 174.900 -0.201 0.000 0.975 188 G CA 0.347 45.235 45.100 -0.354 0.000 0.648 188 G HN 1.834 nan 8.290 nan 0.000 0.538 189 G N -1.431 107.364 108.800 -0.008 0.000 2.362 189 G HA2 0.563 4.518 3.960 -0.007 0.000 0.288 189 G HA3 0.563 4.518 3.960 -0.007 0.000 0.288 189 G C -0.353 174.575 174.900 0.048 0.000 1.305 189 G CA 0.191 45.245 45.100 -0.077 0.000 0.910 189 G HN 1.350 nan 8.290 nan 0.000 0.518 190 R N -1.206 119.217 120.500 -0.128 0.000 2.459 190 R HA 0.672 5.008 4.340 -0.007 0.000 0.281 190 R C -1.191 175.169 176.300 0.101 0.000 1.050 190 R CA -0.592 55.490 56.100 -0.030 0.000 1.055 190 R CB 1.098 31.207 30.300 -0.318 0.000 1.045 190 R HN 0.460 nan 8.270 nan 0.000 0.495 191 W N 2.201 123.589 121.300 0.146 0.000 2.639 191 W HA 0.524 5.180 4.660 -0.007 0.000 0.347 191 W C -0.715 175.979 176.519 0.291 0.000 1.067 191 W CA -0.758 56.733 57.345 0.244 0.000 1.218 191 W CB 1.579 31.154 29.460 0.192 0.000 1.393 191 W HN 0.316 nan 8.180 nan 0.000 0.557 192 L N 2.868 124.385 121.223 0.490 0.000 2.406 192 L HA 0.425 4.761 4.340 -0.007 0.000 0.270 192 L C -0.884 176.144 176.870 0.263 0.000 0.982 192 L CA -0.956 54.080 54.840 0.327 0.000 0.843 192 L CB 1.437 43.615 42.059 0.198 0.000 1.225 192 L HN 0.035 nan 8.230 nan 0.000 0.412 193 V N 5.056 125.101 119.914 0.219 0.000 2.353 193 V HA 0.211 4.327 4.120 -0.007 0.000 0.264 193 V C 0.649 176.798 176.094 0.091 0.000 1.049 193 V CA -0.428 61.968 62.300 0.161 0.000 0.896 193 V CB 1.090 32.991 31.823 0.129 0.000 1.025 193 V HN 0.589 nan 8.190 nan 0.000 0.475 194 V N 3.513 123.466 119.914 0.066 0.000 5.342 194 V HA 1.089 5.205 4.120 -0.007 0.000 0.274 194 V C 0.523 176.628 176.094 0.018 0.000 1.432 194 V CA 0.229 62.546 62.300 0.029 0.000 0.695 194 V CB 0.959 32.786 31.823 0.007 0.000 1.334 194 V HN 0.901 nan 8.190 nan 0.000 0.400 195 G N -3.108 105.694 108.800 0.004 0.000 2.559 195 G HA2 0.620 4.576 3.960 -0.007 0.000 0.291 195 G HA3 0.620 4.576 3.960 -0.007 0.000 0.291 195 G C 0.276 175.172 174.900 -0.007 0.000 1.424 195 G CA -0.034 45.066 45.100 0.000 0.000 0.786 195 G HN 1.217 nan 8.290 nan 0.000 0.485 196 A N -0.124 122.693 122.820 -0.006 0.000 1.940 196 A HA 0.016 4.332 4.320 -0.007 0.000 0.219 196 A C 1.674 179.250 177.584 -0.012 0.000 1.176 196 A CA 2.359 54.391 52.037 -0.008 0.000 0.631 196 A CB -0.415 18.582 19.000 -0.005 0.000 0.814 196 A HN 0.740 nan 8.150 nan 0.000 0.446 197 D N -0.231 120.162 120.400 -0.012 0.000 2.325 197 D HA 0.086 4.722 4.640 -0.007 0.000 0.234 197 D C 0.355 176.642 176.300 -0.021 0.000 1.122 197 D CA -0.139 53.852 54.000 -0.015 0.000 0.850 197 D CB -0.784 40.009 40.800 -0.012 0.000 0.921 197 D HN 0.151 nan 8.370 nan 0.000 0.513 198 V N 1.252 121.151 119.914 -0.025 0.000 2.655 198 V HA 0.009 4.125 4.120 -0.007 0.000 0.300 198 V C -0.321 175.744 176.094 -0.047 0.000 1.044 198 V CA -0.295 61.985 62.300 -0.034 0.000 1.095 198 V CB 0.947 32.748 31.823 -0.036 0.000 0.952 198 V HN 0.059 nan 8.190 nan 0.000 0.485 199 D N 7.710 128.077 120.400 -0.055 0.000 2.336 199 D HA 0.338 4.974 4.640 -0.007 0.000 0.249 199 D C -1.591 174.651 176.300 -0.098 0.000 1.213 199 D CA -1.759 52.201 54.000 -0.067 0.000 0.870 199 D CB 1.777 42.541 40.800 -0.061 0.000 1.076 199 D HN 0.322 nan 8.370 nan 0.000 0.483 200 P HA -0.122 nan 4.420 nan 0.000 0.216 200 P C 1.419 178.590 177.300 -0.214 0.000 1.157 200 P CA 1.551 64.556 63.100 -0.158 0.000 0.880 200 P CB 0.074 31.692 31.700 -0.136 0.000 0.791 201 G N -0.160 108.538 108.800 -0.169 0.000 2.529 201 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.219 201 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.219 201 G C 1.649 176.440 174.900 -0.181 0.000 1.177 201 G CA 0.981 45.977 45.100 -0.173 0.000 0.773 201 G HN 0.240 nan 8.290 nan 0.000 0.573 202 R N -0.417 119.998 120.500 -0.140 0.000 2.056 202 R HA 0.149 4.485 4.340 -0.007 0.000 0.227 202 R C 2.629 178.832 176.300 -0.161 0.000 1.149 202 R CA 0.884 56.910 56.100 -0.123 0.000 0.937 202 R CB -0.941 29.307 30.300 -0.086 0.000 0.835 202 R HN 0.330 nan 8.270 nan 0.000 0.430 203 L N 0.905 122.028 121.223 -0.166 0.000 2.082 203 L HA -0.326 4.009 4.340 -0.007 0.000 0.223 203 L C 2.308 179.025 176.870 -0.256 0.000 1.086 203 L CA 2.054 56.780 54.840 -0.190 0.000 0.793 203 L CB -0.449 41.509 42.059 -0.168 0.000 0.896 203 L HN 0.309 nan 8.230 nan 0.000 0.441 204 A N -0.944 121.641 122.820 -0.393 0.000 1.969 204 A HA -0.054 4.262 4.320 -0.007 0.000 0.218 204 A C 2.341 179.798 177.584 -0.213 0.000 1.169 204 A CA 1.423 53.053 52.037 -0.679 0.000 0.635 204 A CB -0.617 17.542 19.000 -1.402 0.000 0.810 204 A HN 0.610 nan 8.150 nan 0.000 0.445 205 A N -1.100 121.616 122.820 -0.173 0.000 2.014 205 A HA 0.007 4.323 4.320 -0.007 0.000 0.218 205 A C 2.188 179.735 177.584 -0.060 0.000 1.163 205 A CA 1.970 53.967 52.037 -0.067 0.000 0.652 205 A CB -0.830 18.128 19.000 -0.070 0.000 0.808 205 A HN 0.398 nan 8.150 nan 0.000 0.449 206 T N 0.328 114.802 114.554 -0.133 0.000 2.896 206 T HA 0.099 4.445 4.350 -0.007 0.000 0.263 206 T C 0.797 175.289 174.700 -0.347 0.000 1.050 206 T CA 0.462 62.444 62.100 -0.197 0.000 1.140 206 T CB -0.296 68.422 68.868 -0.250 0.000 0.877 206 T HN 0.316 nan 8.240 nan 0.000 0.457 207 L N 2.237 123.251 121.223 -0.348 0.000 2.376 207 L HA 0.442 4.778 4.340 -0.007 0.000 0.250 207 L C 0.500 177.333 176.870 -0.061 0.000 1.335 207 L CA -0.810 53.747 54.840 -0.472 0.000 1.214 207 L CB -0.825 41.127 42.059 -0.180 0.000 1.395 207 L HN 0.154 nan 8.230 nan 0.000 0.424 208 A N 0.000 122.855 122.820 0.058 0.000 2.254 208 A HA 0.000 4.316 4.320 -0.007 0.000 0.244 208 A CA 0.000 52.124 52.037 0.145 0.000 0.836 208 A CB 0.000 19.070 19.000 0.116 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486