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 3g04_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGESLKI ScRGSGYRFT SYWINWVRQL PGKGLEWMGR DATA SEQUENCE IPTDSYTNYS PSFKGHVTVS ADKSINTAYL QLKASDTGMY YcARLEPGYS DATA SEQUENCE VNWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.024 176.000 0.040 0.000 1.003 1 Q CA 0.000 55.817 55.803 0.024 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 V N 1.392 121.325 119.914 0.031 0.000 2.686 2 V HA 0.358 4.478 4.120 0.000 0.000 0.295 2 V C -0.333 175.786 176.094 0.042 0.000 1.055 2 V CA 0.353 62.683 62.300 0.050 0.000 1.050 2 V CB 1.160 32.943 31.823 -0.067 0.000 0.984 2 V HN 0.763 nan 8.190 nan 0.000 0.482 3 Q N 3.304 123.157 119.800 0.088 0.000 2.281 3 Q HA 0.579 4.919 4.340 0.000 0.000 0.263 3 Q C -2.060 173.995 176.000 0.091 0.000 0.989 3 Q CA -0.610 55.232 55.803 0.065 0.000 0.852 3 Q CB 1.888 30.655 28.738 0.050 0.000 1.337 3 Q HN 0.620 nan 8.270 nan 0.000 0.418 4 L N 3.640 124.901 121.223 0.063 0.000 2.316 4 L HA 0.551 4.891 4.340 0.000 0.000 0.280 4 L C -1.146 175.755 176.870 0.051 0.000 1.006 4 L CA -0.471 54.405 54.840 0.060 0.000 0.836 4 L CB 1.945 44.015 42.059 0.018 0.000 1.221 4 L HN 0.428 nan 8.230 nan 0.000 0.418 5 V N 3.705 123.642 119.914 0.039 0.000 2.398 5 V HA 0.470 4.590 4.120 0.000 0.000 0.286 5 V C -0.010 176.112 176.094 0.046 0.000 1.026 5 V CA -0.675 61.651 62.300 0.042 0.000 0.868 5 V CB 1.563 33.403 31.823 0.028 0.000 0.982 5 V HN 0.695 nan 8.190 nan 0.000 0.443 6 Q N 1.863 121.707 119.800 0.073 0.000 2.215 6 Q HA 0.533 4.874 4.340 0.000 0.000 0.256 6 Q C 0.175 176.232 176.000 0.095 0.000 0.972 6 Q CA -0.585 55.281 55.803 0.104 0.000 0.889 6 Q CB 2.013 30.838 28.738 0.146 0.000 1.281 6 Q HN 0.893 nan 8.270 nan 0.000 0.456 7 S N -0.170 115.597 115.700 0.111 0.000 2.589 7 S HA 0.399 4.869 4.470 0.000 0.000 0.265 7 S C 0.503 175.148 174.600 0.075 0.000 1.342 7 S CA -0.534 57.718 58.200 0.087 0.000 1.005 7 S CB 0.652 63.911 63.200 0.097 0.000 0.909 7 S HN 0.700 nan 8.310 nan 0.000 0.555 8 G N -0.079 108.753 108.800 0.054 0.000 2.651 8 G HA2 0.517 4.477 3.960 0.000 0.000 0.260 8 G HA3 0.517 4.477 3.960 0.000 0.000 0.260 8 G C 0.299 175.221 174.900 0.038 0.000 1.216 8 G CA -0.563 44.562 45.100 0.041 0.000 0.913 8 G HN 1.264 nan 8.290 nan 0.000 0.535 9 A N -0.176 122.661 122.820 0.028 0.000 2.547 9 A HA 0.415 4.735 4.320 0.000 0.000 0.233 9 A C 0.299 177.895 177.584 0.020 0.000 1.067 9 A CA 0.452 52.504 52.037 0.025 0.000 0.763 9 A CB 0.146 19.152 19.000 0.010 0.000 1.007 9 A HN 0.546 nan 8.150 nan 0.000 0.506 10 E N 0.385 120.601 120.200 0.027 0.000 2.246 10 E HA 0.444 4.794 4.350 0.000 0.000 0.266 10 E C -1.156 175.467 176.600 0.039 0.000 0.880 10 E CA -0.567 55.849 56.400 0.026 0.000 0.762 10 E CB 1.831 31.543 29.700 0.020 0.000 1.180 10 E HN 0.756 nan 8.360 nan 0.000 0.416 11 V N 0.217 120.155 119.914 0.041 0.000 2.409 11 V HA 0.719 4.839 4.120 0.000 0.000 0.291 11 V C -0.482 175.678 176.094 0.110 0.000 1.020 11 V CA -0.608 61.743 62.300 0.084 0.000 0.848 11 V CB 1.615 33.468 31.823 0.050 0.000 0.990 11 V HN 0.402 nan 8.190 nan 0.000 0.430 12 K N 3.428 123.905 120.400 0.129 0.000 2.466 12 K HA 0.636 4.956 4.320 0.000 0.000 0.260 12 K C -1.169 175.495 176.600 0.106 0.000 1.011 12 K CA -0.793 55.552 56.287 0.097 0.000 0.871 12 K CB 2.982 35.514 32.500 0.054 0.000 1.404 12 K HN 0.785 nan 8.250 nan 0.000 0.450 13 K N 1.373 121.813 120.400 0.067 0.000 2.156 13 K HA 0.424 4.744 4.320 0.000 0.000 0.254 13 K C -2.514 174.099 176.600 0.023 0.000 0.950 13 K CA -2.012 54.300 56.287 0.041 0.000 0.849 13 K CB 1.140 33.655 32.500 0.024 0.000 1.100 13 K HN 0.161 nan 8.250 nan 0.000 0.434 14 P HA -0.086 nan 4.420 nan 0.000 0.258 14 P C 0.484 177.783 177.300 -0.002 0.000 1.172 14 P CA 1.123 64.226 63.100 0.004 0.000 0.762 14 P CB 0.303 32.000 31.700 -0.005 0.000 0.764 15 G N 2.065 110.863 108.800 -0.004 0.000 2.195 15 G HA2 -0.193 3.767 3.960 0.000 0.000 0.224 15 G HA3 -0.193 3.767 3.960 0.000 0.000 0.224 15 G C 0.002 174.897 174.900 -0.007 0.000 0.990 15 G CA -0.433 44.662 45.100 -0.008 0.000 0.639 15 G HN 0.529 nan 8.290 nan 0.000 0.514 16 E N 1.320 121.518 120.200 -0.003 0.000 2.313 16 E HA 0.502 4.852 4.350 0.000 0.000 0.272 16 E C 0.798 177.390 176.600 -0.013 0.000 1.038 16 E CA 0.206 56.604 56.400 -0.004 0.000 0.863 16 E CB 1.170 30.873 29.700 0.005 0.000 1.060 16 E HN 0.477 nan 8.360 nan 0.000 0.402 17 S N 2.438 118.127 115.700 -0.018 0.000 2.603 17 S HA 0.475 4.946 4.470 0.000 0.000 0.268 17 S C -0.492 174.088 174.600 -0.034 0.000 1.317 17 S CA -0.782 57.400 58.200 -0.029 0.000 1.012 17 S CB 0.821 64.002 63.200 -0.032 0.000 0.926 17 S HN 0.341 nan 8.310 nan 0.000 0.539 18 L N 0.658 121.850 121.223 -0.052 0.000 2.472 18 L HA 0.693 5.033 4.340 0.000 0.000 0.260 18 L C -1.149 175.673 176.870 -0.079 0.000 0.963 18 L CA -0.403 54.401 54.840 -0.060 0.000 0.829 18 L CB 2.135 44.150 42.059 -0.073 0.000 1.348 18 L HN 0.983 nan 8.230 nan 0.000 0.408 19 K N 5.462 125.826 120.400 -0.059 0.000 2.578 19 K HA 0.671 4.991 4.320 0.000 0.000 0.250 19 K C -1.343 175.265 176.600 0.014 0.000 0.955 19 K CA -0.607 55.654 56.287 -0.044 0.000 0.825 19 K CB 1.207 33.676 32.500 -0.052 0.000 1.151 19 K HN 0.712 nan 8.250 nan 0.000 0.432 20 I N 0.363 120.932 120.570 -0.001 0.000 2.750 20 I HA 0.634 4.805 4.170 0.000 0.000 0.308 20 I C -0.361 175.873 176.117 0.195 0.000 1.016 20 I CA -0.622 60.714 61.300 0.061 0.000 1.098 20 I CB 2.096 40.084 38.000 -0.020 0.000 1.279 20 I HN 0.611 nan 8.210 nan 0.000 0.454 21 S N 3.554 119.390 115.700 0.227 0.000 2.677 21 S HA 0.742 5.212 4.470 0.000 0.000 0.304 21 S C -0.839 173.887 174.600 0.209 0.000 1.108 21 S CA -0.711 57.580 58.200 0.151 0.000 0.944 21 S CB 1.709 64.939 63.200 0.050 0.000 1.127 21 S HN 1.046 nan 8.310 nan 0.000 0.511 22 c N 2.043 120.684 118.600 0.068 0.000 2.727 22 c HA 0.639 5.209 4.570 0.000 0.000 0.369 22 c C -0.647 173.418 174.090 -0.041 0.000 1.067 22 c CA -0.372 55.974 56.329 0.029 0.000 1.273 22 c CB 0.196 42.647 42.510 -0.098 0.000 1.778 22 c HN 1.057 nan 8.230 nan 0.000 0.467 23 R N 3.571 124.044 120.500 -0.045 0.000 2.294 23 R HA 0.617 4.957 4.340 0.000 0.000 0.319 23 R C 0.283 176.568 176.300 -0.024 0.000 0.984 23 R CA 0.010 56.051 56.100 -0.098 0.000 0.861 23 R CB 1.487 31.721 30.300 -0.110 0.000 1.104 23 R HN 0.976 nan 8.270 nan 0.000 0.451 24 G N 1.265 110.049 108.800 -0.026 0.000 2.389 24 G HA2 0.452 4.412 3.960 0.000 0.000 0.328 24 G HA3 0.452 4.412 3.960 0.000 0.000 0.328 24 G C -1.034 173.820 174.900 -0.076 0.000 1.133 24 G CA -0.381 44.825 45.100 0.177 0.000 0.891 24 G HN 0.643 nan 8.290 nan 0.000 0.485 25 S N -0.659 115.072 115.700 0.051 0.000 2.547 25 S HA 0.656 5.126 4.470 0.000 0.000 0.270 25 S C 0.401 175.051 174.600 0.084 0.000 1.150 25 S CA 0.245 58.413 58.200 -0.053 0.000 0.850 25 S CB 1.499 64.673 63.200 -0.043 0.000 1.118 25 S HN 2.481 nan 8.310 nan 0.000 0.461 26 G N 0.426 109.240 108.800 0.023 0.000 2.141 26 G HA2 -0.096 3.864 3.960 0.000 0.000 0.242 26 G HA3 -0.096 3.864 3.960 0.000 0.000 0.242 26 G C -0.346 174.667 174.900 0.187 0.000 0.982 26 G CA 0.866 46.020 45.100 0.090 0.000 0.662 26 G HN 2.157 nan 8.290 nan 0.000 0.527 27 Y N -2.803 117.504 120.300 0.012 0.000 2.638 27 Y HA 0.808 5.358 4.550 0.000 0.000 0.335 27 Y C -0.266 175.698 175.900 0.106 0.000 1.155 27 Y CA -2.450 55.666 58.100 0.028 0.000 1.046 27 Y CB 0.732 39.144 38.460 -0.080 0.000 1.303 27 Y HN 0.046 nan 8.280 nan 0.000 0.460 28 R N 2.600 123.206 120.500 0.175 0.000 2.413 28 R HA 0.061 4.401 4.340 0.000 0.000 0.333 28 R C 0.280 176.666 176.300 0.144 0.000 1.074 28 R CA -0.020 56.148 56.100 0.113 0.000 0.982 28 R CB -0.843 29.547 30.300 0.150 0.000 0.981 28 R HN 0.960 nan 8.270 nan 0.000 0.452 29 F N 3.091 122.884 119.950 -0.261 0.000 2.091 29 F HA -0.244 4.283 4.527 0.000 0.000 0.299 29 F C 2.066 177.899 175.800 0.055 0.000 1.103 29 F CA 2.522 60.356 58.000 -0.276 0.000 1.228 29 F CB -0.122 38.709 39.000 -0.282 0.000 0.984 29 F HN 0.536 nan 8.300 nan 0.000 0.477 30 T N -3.288 111.260 114.554 -0.010 0.000 3.252 30 T HA 0.065 4.415 4.350 0.000 0.000 0.250 30 T C 1.551 176.162 174.700 -0.149 0.000 1.123 30 T CA 0.728 62.752 62.100 -0.127 0.000 1.006 30 T CB -0.400 68.443 68.868 -0.042 0.000 0.992 30 T HN 0.153 nan 8.240 nan 0.000 0.547 31 S N 0.144 115.802 115.700 -0.069 0.000 2.556 31 S HA 0.316 4.786 4.470 0.000 0.000 0.216 31 S C -0.661 173.578 174.600 -0.602 0.000 0.970 31 S CA -0.407 57.623 58.200 -0.283 0.000 0.912 31 S CB -0.092 62.966 63.200 -0.237 0.000 0.790 31 S HN 0.662 nan 8.310 nan 0.000 0.504 32 Y N -0.857 119.352 120.300 -0.151 0.000 2.512 32 Y HA 0.451 5.001 4.550 0.000 0.000 0.348 32 Y C -0.547 175.220 175.900 -0.221 0.000 0.990 32 Y CA -2.048 55.955 58.100 -0.161 0.000 1.033 32 Y CB 0.621 39.029 38.460 -0.087 0.000 1.259 32 Y HN 0.113 nan 8.280 nan 0.000 0.461 33 W N 3.123 124.404 121.300 -0.031 0.000 2.137 33 W HA 0.347 5.007 4.660 0.000 0.000 0.344 33 W C -0.431 176.009 176.519 -0.132 0.000 1.286 33 W CA -0.249 57.045 57.345 -0.084 0.000 1.240 33 W CB 0.293 29.711 29.460 -0.070 0.000 1.141 33 W HN 0.097 nan 8.180 nan 0.000 0.579 34 I N 3.082 123.711 120.570 0.099 0.000 2.336 34 I HA 0.136 4.307 4.170 0.000 0.000 0.292 34 I C -0.143 175.914 176.117 -0.101 0.000 0.991 34 I CA -0.853 60.400 61.300 -0.079 0.000 1.227 34 I CB 0.727 38.655 38.000 -0.120 0.000 1.366 34 I HN 0.406 nan 8.210 nan 0.000 0.466 35 N N 5.189 123.736 118.700 -0.254 0.000 2.456 35 N HA 0.442 5.183 4.740 0.000 0.000 0.296 35 N C -1.648 173.654 175.510 -0.347 0.000 1.102 35 N CA -0.265 52.678 53.050 -0.177 0.000 0.924 35 N CB 1.286 39.671 38.487 -0.170 0.000 1.186 35 N HN 0.342 nan 8.380 nan 0.000 0.492 36 W N 1.675 122.936 121.300 -0.064 0.000 2.600 36 W HA 0.588 5.248 4.660 0.000 0.000 0.325 36 W C -0.898 175.586 176.519 -0.059 0.000 1.034 36 W CA -0.673 56.638 57.345 -0.058 0.000 1.226 36 W CB 1.395 30.787 29.460 -0.113 0.000 1.379 36 W HN -0.016 nan 8.180 nan 0.000 0.466 37 V N 3.910 124.025 119.914 0.334 0.000 2.588 37 V HA 0.510 4.630 4.120 0.000 0.000 0.304 37 V C -0.246 175.990 176.094 0.236 0.000 1.042 37 V CA -1.301 61.169 62.300 0.283 0.000 0.877 37 V CB 1.761 33.840 31.823 0.426 0.000 0.996 37 V HN 0.520 nan 8.190 nan 0.000 0.425 38 R N 3.058 123.590 120.500 0.054 0.000 2.540 38 R HA 0.643 4.983 4.340 0.000 0.000 0.287 38 R C -0.722 175.552 176.300 -0.042 0.000 0.980 38 R CA -0.506 55.503 56.100 -0.151 0.000 0.966 38 R CB 1.383 31.607 30.300 -0.127 0.000 1.106 38 R HN 0.802 nan 8.270 nan 0.000 0.480 39 Q N 4.737 124.443 119.800 -0.157 0.000 2.337 39 Q HA 0.272 4.613 4.340 0.000 0.000 0.260 39 Q C -1.311 174.645 176.000 -0.074 0.000 0.982 39 Q CA -0.529 55.260 55.803 -0.023 0.000 0.734 39 Q CB 1.317 30.116 28.738 0.102 0.000 1.272 39 Q HN 0.604 nan 8.270 nan 0.000 0.461 40 L N 4.744 125.957 121.223 -0.016 0.000 2.439 40 L HA 0.345 4.685 4.340 0.000 0.000 0.269 40 L C -1.969 174.913 176.870 0.021 0.000 1.179 40 L CA -1.916 52.927 54.840 0.005 0.000 0.828 40 L CB 0.237 42.319 42.059 0.037 0.000 1.106 40 L HN 0.495 nan 8.230 nan 0.000 0.467 41 P HA -0.025 nan 4.420 nan 0.000 0.260 41 P C 0.734 178.057 177.300 0.039 0.000 1.185 41 P CA 0.855 63.978 63.100 0.039 0.000 0.763 41 P CB 0.467 32.198 31.700 0.052 0.000 0.776 42 G N 1.901 110.724 108.800 0.038 0.000 2.175 42 G HA2 -0.253 3.707 3.960 0.000 0.000 0.265 42 G HA3 -0.253 3.707 3.960 0.000 0.000 0.265 42 G C 0.368 175.288 174.900 0.033 0.000 0.979 42 G CA 0.182 45.303 45.100 0.034 0.000 0.663 42 G HN 0.474 nan 8.290 nan 0.000 0.533 43 K N 0.093 120.515 120.400 0.037 0.000 2.416 43 K HA 0.676 4.997 4.320 0.000 0.000 0.244 43 K C 1.005 177.631 176.600 0.044 0.000 1.044 43 K CA -0.057 56.254 56.287 0.040 0.000 0.972 43 K CB 0.378 32.905 32.500 0.045 0.000 1.286 43 K HN 0.302 nan 8.250 nan 0.000 0.500 44 G N 0.145 108.975 108.800 0.051 0.000 2.547 44 G HA2 0.426 4.386 3.960 0.000 0.000 0.291 44 G HA3 0.426 4.386 3.960 0.000 0.000 0.291 44 G C -0.242 174.704 174.900 0.077 0.000 1.211 44 G CA -0.759 44.374 45.100 0.054 0.000 0.950 44 G HN 0.298 nan 8.290 nan 0.000 0.504 45 L N 0.334 121.605 121.223 0.080 0.000 2.416 45 L HA 0.278 4.618 4.340 0.000 0.000 0.272 45 L C 0.149 177.111 176.870 0.153 0.000 1.161 45 L CA 0.233 55.146 54.840 0.121 0.000 0.845 45 L CB 0.544 42.669 42.059 0.111 0.000 1.119 45 L HN 0.532 nan 8.230 nan 0.000 0.464 46 E N 1.951 122.260 120.200 0.182 0.000 2.272 46 E HA 0.171 4.521 4.350 0.000 0.000 0.269 46 E C -1.497 175.236 176.600 0.221 0.000 0.877 46 E CA -0.800 55.736 56.400 0.227 0.000 0.755 46 E CB 1.875 31.746 29.700 0.284 0.000 1.192 46 E HN 0.377 nan 8.360 nan 0.000 0.422 47 W N 4.379 125.715 121.300 0.059 0.000 2.303 47 W HA 0.142 4.802 4.660 0.000 0.000 0.318 47 W C 0.246 176.674 176.519 -0.152 0.000 1.362 47 W CA 0.137 57.472 57.345 -0.017 0.000 1.234 47 W CB 0.516 29.976 29.460 -0.001 0.000 1.248 47 W HN 0.713 nan 8.180 nan 0.000 0.546 48 M N 4.073 123.162 119.600 -0.851 0.000 2.718 48 M HA 0.358 4.838 4.480 0.000 0.000 0.259 48 M C 1.041 176.601 176.300 -1.233 0.000 1.240 48 M CA 1.161 55.748 55.300 -1.187 0.000 1.210 48 M CB 0.044 32.074 32.600 -0.951 0.000 1.281 48 M HN 0.513 nan 8.290 nan 0.000 0.515 49 G N 0.605 108.480 108.800 -1.542 0.000 2.321 49 G HA2 0.476 4.436 3.960 0.000 0.000 0.298 49 G HA3 0.476 4.436 3.960 0.000 0.000 0.298 49 G C -1.914 172.706 174.900 -0.466 0.000 1.385 49 G CA -1.135 43.177 45.100 -1.313 0.000 0.856 49 G HN 0.341 nan 8.290 nan 0.000 0.584 50 R N -1.024 119.340 120.500 -0.227 0.000 2.817 50 R HA 0.905 5.246 4.340 0.000 0.000 0.268 50 R C -0.376 175.977 176.300 0.089 0.000 1.027 50 R CA -0.877 55.235 56.100 0.020 0.000 0.928 50 R CB 1.989 32.258 30.300 -0.052 0.000 1.228 50 R HN 0.899 nan 8.270 nan 0.000 0.469 51 I N -1.074 119.677 120.570 0.302 0.000 3.939 51 I HA 0.575 4.746 4.170 0.000 0.000 0.268 51 I C -2.287 174.069 176.117 0.399 0.000 1.087 51 I CA -2.040 59.466 61.300 0.344 0.000 1.350 51 I CB 2.944 41.073 38.000 0.214 0.000 1.285 51 I HN 0.566 nan 8.210 nan 0.000 0.417 52 P HA 0.232 nan 4.420 nan 0.000 0.422 52 P C 0.553 177.856 177.300 0.006 0.000 1.240 52 P CA 0.177 63.266 63.100 -0.019 0.000 1.578 52 P CB 1.096 32.720 31.700 -0.127 0.000 1.537 53 T N 1.023 115.537 114.554 -0.066 0.000 2.665 53 T HA -0.141 4.209 4.350 0.000 0.000 0.268 53 T C 0.961 175.664 174.700 0.005 0.000 1.035 53 T CA 2.312 64.384 62.100 -0.047 0.000 1.151 53 T CB -0.566 68.235 68.868 -0.112 0.000 0.862 53 T HN 0.285 nan 8.240 nan 0.000 0.438 54 D N -1.746 118.670 120.400 0.026 0.000 2.530 54 D HA 0.186 4.826 4.640 0.000 0.000 0.253 54 D C 0.342 176.711 176.300 0.115 0.000 1.338 54 D CA 0.087 54.128 54.000 0.068 0.000 0.806 54 D CB -0.362 40.478 40.800 0.067 0.000 1.160 54 D HN 0.121 nan 8.370 nan 0.000 0.514 55 S N -0.496 115.276 115.700 0.120 0.000 3.490 55 S HA -0.270 4.200 4.470 0.000 0.000 0.301 55 S C -0.077 174.635 174.600 0.187 0.000 1.233 55 S CA 0.129 58.418 58.200 0.147 0.000 0.914 55 S CB -2.559 60.719 63.200 0.130 0.000 1.047 55 S HN 0.649 nan 8.310 nan 0.000 0.602 56 Y N 3.312 123.667 120.300 0.092 0.000 2.632 56 Y HA 0.342 4.892 4.550 0.000 0.000 0.329 56 Y C 0.861 176.893 175.900 0.220 0.000 1.174 56 Y CA 1.037 59.226 58.100 0.148 0.000 1.469 56 Y CB 0.473 39.015 38.460 0.137 0.000 1.242 56 Y HN 0.338 nan 8.280 nan 0.000 0.540 57 T N 2.554 117.014 114.554 -0.156 0.000 2.912 57 T HA 0.608 4.958 4.350 0.000 0.000 0.288 57 T C -1.013 173.565 174.700 -0.204 0.000 1.030 57 T CA -1.177 60.855 62.100 -0.113 0.000 1.020 57 T CB 1.480 70.240 68.868 -0.180 0.000 1.056 57 T HN 0.666 nan 8.240 nan 0.000 0.480 58 N N 0.444 119.041 118.700 -0.172 0.000 2.346 58 N HA 0.530 5.271 4.740 0.000 0.000 0.289 58 N C -1.776 173.572 175.510 -0.270 0.000 1.027 58 N CA -0.662 52.350 53.050 -0.064 0.000 0.864 58 N CB 1.558 40.088 38.487 0.071 0.000 1.370 58 N HN 0.594 nan 8.380 nan 0.000 0.481 59 Y N -0.003 120.247 120.300 -0.082 0.000 2.446 59 Y HA 0.459 5.009 4.550 0.000 0.000 0.338 59 Y C 0.743 176.528 175.900 -0.192 0.000 1.055 59 Y CA -0.782 57.165 58.100 -0.255 0.000 1.101 59 Y CB 1.729 40.104 38.460 -0.141 0.000 1.221 59 Y HN 0.373 nan 8.280 nan 0.000 0.460 60 S N 3.100 118.677 115.700 -0.205 0.000 2.549 60 S HA 0.111 4.582 4.470 0.000 0.000 0.283 60 S C -1.735 172.989 174.600 0.207 0.000 1.320 60 S CA -1.177 57.116 58.200 0.154 0.000 1.058 60 S CB 0.677 64.025 63.200 0.247 0.000 0.882 60 S HN 0.459 nan 8.310 nan 0.000 0.498 61 P HA -0.064 nan 4.420 nan 0.000 0.218 61 P C 0.998 178.322 177.300 0.039 0.000 1.146 61 P CA 1.059 64.217 63.100 0.096 0.000 0.813 61 P CB -0.008 31.757 31.700 0.108 0.000 0.778 62 S N -2.464 113.288 115.700 0.086 0.000 2.522 62 S HA 0.069 4.539 4.470 0.000 0.000 0.227 62 S C 1.073 175.533 174.600 -0.233 0.000 0.986 62 S CA 0.743 58.911 58.200 -0.055 0.000 0.929 62 S CB -0.697 62.420 63.200 -0.138 0.000 0.769 62 S HN 0.158 nan 8.310 nan 0.000 0.529 63 F N 0.643 120.583 119.950 -0.016 0.000 2.778 63 F HA 0.395 4.922 4.527 0.000 0.000 0.314 63 F C 0.660 176.278 175.800 -0.303 0.000 1.073 63 F CA -0.691 57.280 58.000 -0.049 0.000 1.218 63 F CB 0.192 39.193 39.000 0.001 0.000 1.037 63 F HN -0.122 nan 8.300 nan 0.000 0.594 64 K N 1.102 121.379 120.400 -0.205 0.000 2.491 64 K HA 0.302 4.622 4.320 0.000 0.000 0.279 64 K C 1.179 177.405 176.600 -0.623 0.000 1.026 64 K CA 1.088 57.114 56.287 -0.435 0.000 1.070 64 K CB 0.010 32.360 32.500 -0.250 0.000 0.887 64 K HN 0.405 nan 8.250 nan 0.000 0.481 65 G N 3.802 112.278 108.800 -0.541 0.000 2.267 65 G HA2 -0.353 3.608 3.960 0.000 0.000 0.257 65 G HA3 -0.353 3.608 3.960 0.000 0.000 0.257 65 G C 0.733 175.539 174.900 -0.156 0.000 0.998 65 G CA 0.808 45.706 45.100 -0.338 0.000 0.620 65 G HN 0.870 nan 8.290 nan 0.000 0.529 66 H N -1.280 117.730 119.070 -0.100 0.000 2.592 66 H HA 0.619 5.175 4.556 0.000 0.000 0.265 66 H C 0.544 175.864 175.328 -0.013 0.000 0.955 66 H CA 0.391 56.406 56.048 -0.054 0.000 1.175 66 H CB 1.145 30.868 29.762 -0.065 0.000 1.433 66 H HN 0.421 nan 8.280 nan 0.000 0.537 67 V N 0.650 120.595 119.914 0.052 0.000 3.077 67 V HA 0.244 4.364 4.120 0.000 0.000 0.299 67 V C -1.196 174.902 176.094 0.008 0.000 1.276 67 V CA -0.662 61.662 62.300 0.041 0.000 0.993 67 V CB 2.622 34.509 31.823 0.108 0.000 1.076 67 V HN 0.119 nan 8.190 nan 0.000 0.434 68 T N 4.337 118.896 114.554 0.008 0.000 2.797 68 T HA 0.639 4.989 4.350 0.000 0.000 0.279 68 T C -0.672 174.076 174.700 0.081 0.000 0.991 68 T CA -0.324 61.821 62.100 0.076 0.000 0.979 68 T CB 1.500 70.379 68.868 0.017 0.000 0.943 68 T HN 0.508 nan 8.240 nan 0.000 0.444 69 V N 3.862 123.901 119.914 0.207 0.000 2.435 69 V HA 0.766 4.886 4.120 0.000 0.000 0.290 69 V C 0.168 176.344 176.094 0.137 0.000 1.030 69 V CA -0.481 61.850 62.300 0.052 0.000 0.881 69 V CB 1.462 33.231 31.823 -0.090 0.000 0.983 69 V HN 1.117 nan 8.190 nan 0.000 0.445 70 S N 3.205 119.019 115.700 0.190 0.000 2.638 70 S HA 0.998 5.468 4.470 0.000 0.000 0.274 70 S C -0.769 174.039 174.600 0.348 0.000 1.157 70 S CA -0.303 58.037 58.200 0.234 0.000 0.826 70 S CB 2.370 65.683 63.200 0.188 0.000 1.139 70 S HN 1.598 nan 8.310 nan 0.000 0.474 71 A N 0.360 123.380 122.820 0.333 0.000 2.604 71 A HA 0.733 5.053 4.320 0.000 0.000 0.295 71 A C -2.150 175.632 177.584 0.330 0.000 1.067 71 A CA -0.501 51.755 52.037 0.365 0.000 0.683 71 A CB 1.792 20.978 19.000 0.309 0.000 1.281 71 A HN 0.805 nan 8.150 nan 0.000 0.407 72 D N 0.996 121.598 120.400 0.338 0.000 2.469 72 D HA 0.292 4.932 4.640 0.000 0.000 0.251 72 D C 0.821 177.237 176.300 0.193 0.000 1.173 72 D CA -0.402 53.745 54.000 0.246 0.000 0.882 72 D CB 1.410 42.366 40.800 0.260 0.000 1.129 72 D HN 0.576 nan 8.370 nan 0.000 0.549 73 K N 0.888 121.408 120.400 0.201 0.000 2.288 73 K HA -0.073 4.247 4.320 0.000 0.000 0.201 73 K C 1.244 177.888 176.600 0.072 0.000 1.048 73 K CA 0.905 57.327 56.287 0.225 0.000 0.956 73 K CB -0.031 32.599 32.500 0.217 0.000 0.746 73 K HN 0.192 nan 8.250 nan 0.000 0.461 74 S N 1.488 117.214 115.700 0.043 0.000 2.522 74 S HA 0.002 4.472 4.470 0.000 0.000 0.227 74 S C 1.700 176.271 174.600 -0.049 0.000 0.986 74 S CA 0.532 58.734 58.200 0.003 0.000 0.929 74 S CB -0.647 62.564 63.200 0.018 0.000 0.769 74 S HN 0.614 nan 8.310 nan 0.000 0.529 75 I N -3.206 117.315 120.570 -0.083 0.000 4.102 75 I HA 0.467 4.638 4.170 0.000 0.000 0.325 75 I C -0.520 175.401 176.117 -0.327 0.000 1.471 75 I CA -0.668 60.549 61.300 -0.138 0.000 1.133 75 I CB -0.342 37.630 38.000 -0.046 0.000 1.184 75 I HN -0.107 nan 8.210 nan 0.000 0.451 76 N N 1.667 120.009 118.700 -0.596 0.000 2.708 76 N HA -0.150 4.591 4.740 0.000 0.000 0.249 76 N C -0.634 174.173 175.510 -1.171 0.000 1.097 76 N CA 1.639 53.792 53.050 -1.495 0.000 0.710 76 N CB -1.567 36.298 38.487 -1.036 0.000 1.032 76 N HN 0.631 nan 8.380 nan 0.000 0.551 77 T N -0.828 113.404 114.554 -0.538 0.000 2.861 77 T HA 0.827 5.178 4.350 0.000 0.000 0.287 77 T C 0.075 174.697 174.700 -0.130 0.000 1.003 77 T CA -0.206 61.710 62.100 -0.307 0.000 0.977 77 T CB 2.264 70.920 68.868 -0.354 0.000 0.996 77 T HN 0.314 nan 8.240 nan 0.000 0.448 78 A N 2.451 125.222 122.820 -0.082 0.000 2.354 78 A HA 0.913 5.233 4.320 0.000 0.000 0.321 78 A C -1.719 175.841 177.584 -0.041 0.000 1.125 78 A CA -0.754 51.336 52.037 0.090 0.000 0.799 78 A CB 0.999 20.194 19.000 0.325 0.000 1.293 78 A HN 0.795 nan 8.150 nan 0.000 0.452 79 Y N -0.585 119.944 120.300 0.382 0.000 2.545 79 Y HA 0.656 5.206 4.550 0.000 0.000 0.348 79 Y C -0.600 175.209 175.900 -0.152 0.000 1.002 79 Y CA -0.798 57.404 58.100 0.170 0.000 1.039 79 Y CB 2.195 40.698 38.460 0.071 0.000 1.271 79 Y HN 0.584 nan 8.280 nan 0.000 0.467 80 L N 2.649 123.681 121.223 -0.319 0.000 2.356 80 L HA 0.606 4.946 4.340 0.000 0.000 0.277 80 L C -1.183 175.500 176.870 -0.312 0.000 0.996 80 L CA -0.456 53.995 54.840 -0.648 0.000 0.822 80 L CB 1.868 43.112 42.059 -1.360 0.000 1.256 80 L HN 0.760 nan 8.230 nan 0.000 0.413 81 Q N 4.686 124.357 119.800 -0.216 0.000 2.274 81 Q HA 0.828 5.168 4.340 0.000 0.000 0.268 81 Q C -2.262 173.673 176.000 -0.109 0.000 1.015 81 Q CA -0.300 55.423 55.803 -0.133 0.000 0.775 81 Q CB 1.608 30.297 28.738 -0.083 0.000 1.256 81 Q HN 0.706 nan 8.270 nan 0.000 0.442 82 L N 2.414 123.630 121.223 -0.012 0.000 2.518 82 L HA 0.646 4.986 4.340 0.000 0.000 0.257 82 L C -0.980 175.891 176.870 0.002 0.000 0.980 82 L CA -0.876 53.961 54.840 -0.004 0.000 0.837 82 L CB 2.728 44.788 42.059 0.001 0.000 1.410 82 L HN 0.585 nan 8.230 nan 0.000 0.410 83 K N 0.013 120.419 120.400 0.011 0.000 2.340 83 K HA 0.634 4.954 4.320 0.000 0.000 0.244 83 K C 0.396 177.015 176.600 0.030 0.000 0.973 83 K CA -0.484 55.808 56.287 0.009 0.000 0.828 83 K CB 2.233 34.730 32.500 -0.006 0.000 1.226 83 K HN 0.663 nan 8.250 nan 0.000 0.437 84 A N 0.686 123.521 122.820 0.025 0.000 1.972 84 A HA -0.145 4.175 4.320 0.000 0.000 0.219 84 A C 1.814 179.430 177.584 0.054 0.000 1.169 84 A CA 2.090 54.151 52.037 0.040 0.000 0.635 84 A CB -0.641 18.372 19.000 0.021 0.000 0.810 84 A HN 0.723 nan 8.150 nan 0.000 0.446 85 S N -0.243 115.482 115.700 0.041 0.000 2.555 85 S HA -0.076 4.394 4.470 0.000 0.000 0.230 85 S C 0.755 175.408 174.600 0.089 0.000 0.978 85 S CA 0.968 59.197 58.200 0.049 0.000 0.934 85 S CB -0.259 62.953 63.200 0.021 0.000 0.766 85 S HN 0.498 nan 8.310 nan 0.000 0.533 86 D N 1.959 122.425 120.400 0.110 0.000 2.355 86 D HA 0.054 4.694 4.640 0.000 0.000 0.218 86 D C 0.021 176.469 176.300 0.245 0.000 1.004 86 D CA 0.436 54.551 54.000 0.192 0.000 0.880 86 D CB -0.310 40.577 40.800 0.144 0.000 0.911 86 D HN 0.347 nan 8.370 nan 0.000 0.528 87 T N 0.912 115.567 114.554 0.169 0.000 2.871 87 T HA 0.436 4.787 4.350 0.000 0.000 0.296 87 T C 0.707 175.500 174.700 0.154 0.000 0.998 87 T CA 0.343 62.544 62.100 0.168 0.000 1.162 87 T CB 1.080 70.026 68.868 0.129 0.000 0.947 87 T HN 0.257 nan 8.240 nan 0.000 0.536 88 G N 2.240 111.141 108.800 0.168 0.000 2.333 88 G HA2 0.393 4.353 3.960 0.000 0.000 0.288 88 G HA3 0.393 4.353 3.960 0.000 0.000 0.288 88 G C -1.747 173.137 174.900 -0.028 0.000 1.286 88 G CA -1.041 44.076 45.100 0.029 0.000 0.865 88 G HN 0.670 nan 8.290 nan 0.000 0.506 89 M N 0.321 119.781 119.600 -0.233 0.000 2.238 89 M HA 0.787 5.268 4.480 0.000 0.000 0.350 89 M C -1.775 174.180 176.300 -0.576 0.000 1.138 89 M CA -0.845 54.282 55.300 -0.289 0.000 1.040 89 M CB 1.078 33.507 32.600 -0.286 0.000 1.639 89 M HN 0.411 nan 8.290 nan 0.000 0.451 90 Y N 4.685 124.872 120.300 -0.188 0.000 2.328 90 Y HA 0.485 5.035 4.550 0.000 0.000 0.333 90 Y C -1.384 174.492 175.900 -0.040 0.000 0.958 90 Y CA -0.494 57.592 58.100 -0.023 0.000 1.167 90 Y CB 0.807 39.319 38.460 0.087 0.000 1.151 90 Y HN 0.521 nan 8.280 nan 0.000 0.470 91 Y N 2.270 122.796 120.300 0.377 0.000 2.342 91 Y HA 0.505 5.055 4.550 0.000 0.000 0.334 91 Y C 0.580 176.577 175.900 0.162 0.000 1.067 91 Y CA -1.428 56.863 58.100 0.317 0.000 1.128 91 Y CB 1.101 39.809 38.460 0.414 0.000 1.200 91 Y HN 0.738 nan 8.280 nan 0.000 0.464 92 c N 1.113 119.715 118.600 0.002 0.000 2.401 92 c HA 1.027 5.597 4.570 0.000 0.000 0.356 92 c C -0.150 173.698 174.090 -0.403 0.000 1.192 92 c CA -0.626 55.339 56.329 -0.606 0.000 2.028 92 c CB 0.519 42.338 42.510 -1.150 0.000 2.344 92 c HN 1.070 nan 8.230 nan 0.000 0.525 93 A N 1.985 124.448 122.820 -0.594 0.000 2.589 93 A HA 0.738 5.058 4.320 0.000 0.000 0.296 93 A C -0.778 176.500 177.584 -0.510 0.000 1.062 93 A CA -0.610 50.999 52.037 -0.713 0.000 0.686 93 A CB 0.981 19.115 19.000 -1.444 0.000 1.282 93 A HN 1.050 nan 8.150 nan 0.000 0.404 94 R N 2.241 122.463 120.500 -0.463 0.000 2.248 94 R HA 0.419 4.760 4.340 0.000 0.000 0.337 94 R C -1.151 174.982 176.300 -0.277 0.000 1.085 94 R CA -0.197 55.681 56.100 -0.370 0.000 0.934 94 R CB -0.090 29.852 30.300 -0.596 0.000 1.034 94 R HN 0.685 nan 8.270 nan 0.000 0.465 95 L N 4.466 125.641 121.223 -0.080 0.000 2.305 95 L HA 0.171 4.512 4.340 0.000 0.000 0.281 95 L C 0.502 177.528 176.870 0.259 0.000 1.085 95 L CA -0.519 54.346 54.840 0.042 0.000 0.813 95 L CB 1.280 43.392 42.059 0.088 0.000 1.157 95 L HN 0.533 nan 8.230 nan 0.000 0.436 96 E N 4.967 125.288 120.200 0.201 0.000 2.467 96 E HA 0.030 4.381 4.350 0.000 0.000 0.264 96 E C -2.110 174.604 176.600 0.189 0.000 1.020 96 E CA -1.270 55.275 56.400 0.241 0.000 0.945 96 E CB -0.001 29.776 29.700 0.128 0.000 0.942 96 E HN 0.320 nan 8.360 nan 0.000 0.449 97 P HA 0.241 nan 4.420 nan 0.000 0.272 97 P C -0.123 177.235 177.300 0.096 0.000 1.240 97 P CA -0.077 62.976 63.100 -0.078 0.000 0.791 97 P CB 0.710 32.222 31.700 -0.314 0.000 0.978 98 G N -0.152 108.764 108.800 0.194 0.000 2.764 98 G HA2 -0.144 3.816 3.960 0.000 0.000 0.678 98 G HA3 -0.144 3.816 3.960 0.000 0.000 0.678 98 G C -1.071 174.081 174.900 0.419 0.000 1.341 98 G CA -0.866 44.371 45.100 0.229 0.000 0.836 98 G HN 0.406 nan 8.290 nan 0.000 0.632 99 Y N 1.608 122.044 120.300 0.228 0.000 3.307 99 Y HA 0.421 4.971 4.550 0.000 0.000 0.380 99 Y C 0.902 176.820 175.900 0.029 0.000 0.981 99 Y CA 1.315 59.548 58.100 0.222 0.000 1.956 99 Y CB -0.126 38.418 38.460 0.139 0.000 2.165 99 Y HN 0.552 nan 8.280 nan 0.000 0.420 100 S N -0.309 115.368 115.700 -0.038 0.000 2.545 100 S HA 0.173 4.643 4.470 0.000 0.000 0.259 100 S C 0.422 175.005 174.600 -0.029 0.000 1.092 100 S CA -0.727 57.384 58.200 -0.148 0.000 1.054 100 S CB 0.688 63.634 63.200 -0.423 0.000 1.146 100 S HN 0.136 nan 8.310 nan 0.000 0.447 101 V N 3.060 122.926 119.914 -0.079 0.000 2.323 101 V HA -0.056 4.064 4.120 0.000 0.000 0.244 101 V C 0.563 176.668 176.094 0.018 0.000 1.041 101 V CA 1.416 63.700 62.300 -0.026 0.000 1.025 101 V CB -0.432 31.339 31.823 -0.087 0.000 0.656 101 V HN 0.694 nan 8.190 nan 0.000 0.451 102 N N -1.532 117.090 118.700 -0.129 0.000 2.314 102 N HA 0.518 5.258 4.740 0.000 0.000 0.304 102 N C -1.508 173.901 175.510 -0.168 0.000 1.073 102 N CA -0.461 52.547 53.050 -0.071 0.000 0.822 102 N CB 1.308 39.697 38.487 -0.164 0.000 1.280 102 N HN 0.220 nan 8.380 nan 0.000 0.489 103 W N 0.188 121.426 121.300 -0.102 0.000 2.864 103 W HA 0.633 5.293 4.660 0.000 0.000 0.343 103 W C 0.597 177.096 176.519 -0.033 0.000 1.109 103 W CA -0.752 56.543 57.345 -0.083 0.000 1.192 103 W CB 1.340 30.730 29.460 -0.116 0.000 1.426 103 W HN 0.511 nan 8.180 nan 0.000 0.529 104 G N 0.756 109.682 108.800 0.210 0.000 2.606 104 G HA2 0.270 4.231 3.960 0.000 0.000 0.252 104 G HA3 0.270 4.231 3.960 0.000 0.000 0.252 104 G C 0.276 175.356 174.900 0.299 0.000 1.206 104 G CA -0.402 44.813 45.100 0.192 0.000 0.861 104 G HN 0.534 nan 8.290 nan 0.000 0.561 105 Q N -0.322 119.611 119.800 0.222 0.000 2.436 105 Q HA 0.338 4.678 4.340 0.000 0.000 0.209 105 Q C 1.158 177.336 176.000 0.298 0.000 0.965 105 Q CA 0.386 56.327 55.803 0.229 0.000 0.910 105 Q CB -0.410 28.409 28.738 0.135 0.000 0.980 105 Q HN 1.537 nan 8.270 nan 0.000 0.491 106 G N -0.612 108.348 108.800 0.267 0.000 2.788 106 G HA2 -0.071 3.889 3.960 0.000 0.000 0.686 106 G HA3 -0.071 3.889 3.960 0.000 0.000 0.686 106 G C -0.753 174.159 174.900 0.021 0.000 1.147 106 G CA -0.481 44.619 45.100 0.001 0.000 0.755 106 G HN 0.088 nan 8.290 nan 0.000 0.634 107 T N 2.470 117.047 114.554 0.037 0.000 2.772 107 T HA 0.509 4.859 4.350 0.000 0.000 0.288 107 T C 0.322 175.080 174.700 0.096 0.000 0.994 107 T CA -0.394 61.761 62.100 0.091 0.000 0.951 107 T CB 1.480 70.438 68.868 0.149 0.000 0.933 107 T HN 0.925 nan 8.240 nan 0.000 0.447 108 L N 5.673 126.934 121.223 0.064 0.000 2.360 108 L HA 0.518 4.859 4.340 0.000 0.000 0.276 108 L C -0.743 176.196 176.870 0.116 0.000 1.121 108 L CA 0.080 54.968 54.840 0.081 0.000 0.845 108 L CB 0.514 42.599 42.059 0.044 0.000 1.143 108 L HN 0.401 nan 8.230 nan 0.000 0.452 109 V N 4.375 124.400 119.914 0.184 0.000 2.409 109 V HA 0.479 4.599 4.120 0.000 0.000 0.291 109 V C -0.112 176.074 176.094 0.155 0.000 1.020 109 V CA -0.494 61.897 62.300 0.151 0.000 0.848 109 V CB 1.682 33.583 31.823 0.130 0.000 0.990 109 V HN 0.840 nan 8.190 nan 0.000 0.430 110 T N 4.559 119.188 114.554 0.125 0.000 2.791 110 T HA 0.524 4.874 4.350 0.000 0.000 0.288 110 T C -0.403 174.398 174.700 0.168 0.000 0.999 110 T CA -0.369 61.822 62.100 0.153 0.000 0.952 110 T CB 1.378 70.338 68.868 0.152 0.000 0.938 110 T HN 0.329 nan 8.240 nan 0.000 0.444 111 V N 3.274 123.282 119.914 0.158 0.000 2.326 111 V HA 0.743 4.863 4.120 0.000 0.000 0.281 111 V C 0.021 176.190 176.094 0.126 0.000 1.015 111 V CA -0.539 61.839 62.300 0.131 0.000 0.823 111 V CB 1.162 33.039 31.823 0.090 0.000 1.009 111 V HN 0.888 nan 8.190 nan 0.000 0.436 112 S N 2.849 118.629 115.700 0.134 0.000 2.588 112 S HA 0.455 4.925 4.470 0.000 0.000 0.275 112 S C 0.840 175.402 174.600 -0.062 0.000 1.130 112 S CA -0.206 58.020 58.200 0.043 0.000 0.855 112 S CB 2.414 65.665 63.200 0.086 0.000 1.116 112 S HN 0.520 nan 8.310 nan 0.000 0.472 113 S N 1.576 117.201 115.700 -0.126 0.000 2.489 113 S HA 0.242 4.712 4.470 0.000 0.000 0.228 113 S C 1.007 175.465 174.600 -0.236 0.000 0.995 113 S CA 0.547 58.664 58.200 -0.138 0.000 0.934 113 S CB -0.453 62.683 63.200 -0.107 0.000 0.771 113 S HN 0.968 nan 8.310 nan 0.000 0.522 114 A N 1.752 124.294 122.820 -0.463 0.000 2.531 114 A HA 0.418 4.739 4.320 0.000 0.000 0.236 114 A C 0.487 177.754 177.584 -0.529 0.000 1.062 114 A CA -0.031 51.605 52.037 -0.669 0.000 0.760 114 A CB 0.195 18.417 19.000 -1.295 0.000 0.995 114 A HN 0.280 nan 8.150 nan 0.000 0.501 115 S N 0.322 115.882 115.700 -0.233 0.000 2.617 115 S HA 0.455 4.925 4.470 0.000 0.000 0.283 115 S C 0.305 175.029 174.600 0.207 0.000 1.189 115 S CA -0.509 57.694 58.200 0.006 0.000 1.036 115 S CB 1.103 64.315 63.200 0.020 0.000 1.014 115 S HN 0.792 nan 8.310 nan 0.000 0.522 116 T N 3.213 117.955 114.554 0.315 0.000 2.849 116 T HA 0.049 4.399 4.350 0.000 0.000 0.289 116 T C -0.013 174.863 174.700 0.294 0.000 1.010 116 T CA 0.750 63.067 62.100 0.362 0.000 1.161 116 T CB -0.284 68.716 68.868 0.220 0.000 0.989 116 T HN 0.434 nan 8.240 nan 0.000 0.523 117 K N 1.733 122.359 120.400 0.376 0.000 2.553 117 K HA 0.496 4.816 4.320 0.000 0.000 0.250 117 K C 0.212 176.971 176.600 0.264 0.000 0.953 117 K CA -0.662 55.786 56.287 0.268 0.000 0.800 117 K CB 1.615 34.237 32.500 0.204 0.000 1.243 117 K HN 0.737 nan 8.250 nan 0.000 0.435 118 G N 3.555 112.472 108.800 0.194 0.000 2.569 118 G HA2 0.315 4.276 3.960 0.000 0.000 0.249 118 G HA3 0.315 4.276 3.960 0.000 0.000 0.249 118 G C -2.445 172.458 174.900 0.004 0.000 1.216 118 G CA -0.865 44.296 45.100 0.101 0.000 0.845 118 G HN 0.378 nan 8.290 nan 0.000 0.568 119 P HA 0.289 nan 4.420 nan 0.000 0.281 119 P C -0.495 176.773 177.300 -0.053 0.000 1.249 119 P CA -0.493 62.593 63.100 -0.023 0.000 0.810 119 P CB 1.572 33.194 31.700 -0.129 0.000 1.008 120 S N 0.484 116.164 115.700 -0.033 0.000 2.499 120 S HA 0.388 4.858 4.470 0.000 0.000 0.279 120 S C -0.047 174.332 174.600 -0.368 0.000 1.219 120 S CA -0.524 57.553 58.200 -0.206 0.000 1.062 120 S CB 0.442 63.597 63.200 -0.075 0.000 0.978 120 S HN 0.179 nan 8.310 nan 0.000 0.489 121 V N 4.609 124.166 119.914 -0.594 0.000 2.459 121 V HA 0.598 4.719 4.120 0.000 0.000 0.295 121 V C -1.029 174.646 176.094 -0.697 0.000 1.029 121 V CA -0.580 61.449 62.300 -0.451 0.000 0.874 121 V CB 0.808 32.477 31.823 -0.257 0.000 0.985 121 V HN 0.757 nan 8.190 nan 0.000 0.438 122 F N 5.213 125.174 119.950 0.019 0.000 2.565 122 F HA 0.636 5.163 4.527 0.000 0.000 0.313 122 F C -2.371 173.455 175.800 0.042 0.000 1.091 122 F CA -2.583 55.433 58.000 0.028 0.000 0.915 122 F CB 2.385 41.403 39.000 0.029 0.000 1.208 122 F HN 0.286 nan 8.300 nan 0.000 0.453 123 P HA 0.294 nan 4.420 nan 0.000 0.279 123 P C -1.030 176.369 177.300 0.165 0.000 1.239 123 P CA -0.226 62.980 63.100 0.177 0.000 0.789 123 P CB 1.308 33.097 31.700 0.149 0.000 0.933 124 L N 2.114 123.431 121.223 0.158 0.000 2.301 124 L HA 0.504 4.844 4.340 0.000 0.000 0.278 124 L C 0.761 177.681 176.870 0.084 0.000 1.022 124 L CA -0.912 53.993 54.840 0.109 0.000 0.854 124 L CB 1.032 43.152 42.059 0.102 0.000 1.226 124 L HN 0.359 nan 8.230 nan 0.000 0.429 125 A N 5.646 128.505 122.820 0.064 0.000 2.425 125 A HA 0.626 4.946 4.320 0.000 0.000 0.249 125 A C -2.041 175.552 177.584 0.015 0.000 1.084 125 A CA -0.870 51.195 52.037 0.047 0.000 0.781 125 A CB -0.225 18.803 19.000 0.046 0.000 1.019 125 A HN 0.453 nan 8.150 nan 0.000 0.490 126 P HA 0.387 nan 4.420 nan 0.000 0.276 126 P C -0.299 176.995 177.300 -0.010 0.000 1.261 126 P CA -0.225 62.860 63.100 -0.025 0.000 0.800 126 P CB 1.204 32.872 31.700 -0.053 0.000 1.066 135 T N -1.691 112.841 114.554 -0.037 0.000 2.916 135 T HA 0.856 5.206 4.350 0.000 0.000 0.292 135 T C -0.233 174.427 174.700 -0.066 0.000 1.055 135 T CA 0.249 62.317 62.100 -0.055 0.000 1.009 135 T CB 1.892 70.720 68.868 -0.066 0.000 1.118 135 T HN 1.852 nan 8.240 nan 0.000 0.497 136 A N 0.720 123.485 122.820 -0.091 0.000 2.354 136 A HA 0.938 5.258 4.320 0.000 0.000 0.321 136 A C -0.175 177.322 177.584 -0.146 0.000 1.125 136 A CA -0.919 51.057 52.037 -0.101 0.000 0.799 136 A CB 1.112 20.057 19.000 -0.091 0.000 1.293 136 A HN 1.518 nan 8.150 nan 0.000 0.452 137 A N 0.863 123.605 122.820 -0.129 0.000 2.303 137 A HA 0.705 5.025 4.320 0.000 0.000 0.320 137 A C -0.597 176.902 177.584 -0.142 0.000 1.192 137 A CA -0.400 51.546 52.037 -0.152 0.000 0.821 137 A CB 0.177 19.109 19.000 -0.113 0.000 1.188 137 A HN 1.867 nan 8.150 nan 0.000 0.492 138 L N 0.374 121.477 121.223 -0.199 0.000 2.376 138 L HA 1.093 5.433 4.340 0.000 0.000 0.258 138 L C 0.031 176.845 176.870 -0.093 0.000 1.013 138 L CA -0.172 54.587 54.840 -0.135 0.000 0.822 138 L CB 1.714 43.669 42.059 -0.174 0.000 1.388 138 L HN 1.007 nan 8.230 nan 0.000 0.413 139 G N -0.910 107.961 108.800 0.117 0.000 2.634 139 G HA2 0.602 4.562 3.960 0.000 0.000 0.309 139 G HA3 0.602 4.562 3.960 0.000 0.000 0.309 139 G C -1.935 173.227 174.900 0.436 0.000 1.299 139 G CA -0.531 44.775 45.100 0.344 0.000 0.798 139 G HN 0.805 nan 8.290 nan 0.000 0.490 140 c N -0.325 118.502 118.600 0.378 0.000 2.482 140 c HA 0.646 5.216 4.570 0.000 0.000 0.317 140 c C -0.389 173.802 174.090 0.168 0.000 1.197 140 c CA -0.572 55.876 56.329 0.198 0.000 1.432 140 c CB 0.646 43.173 42.510 0.029 0.000 2.062 140 c HN 0.736 nan 8.230 nan 0.000 0.471 141 L N 4.757 126.084 121.223 0.174 0.000 2.260 141 L HA 0.562 4.902 4.340 0.000 0.000 0.289 141 L C -0.384 176.594 176.870 0.180 0.000 1.057 141 L CA 0.368 55.320 54.840 0.187 0.000 0.811 141 L CB 0.825 43.016 42.059 0.219 0.000 1.184 141 L HN 0.535 nan 8.230 nan 0.000 0.429 142 V N 6.216 126.223 119.914 0.155 0.000 2.288 142 V HA 0.352 4.472 4.120 0.000 0.000 0.266 142 V C 0.365 176.607 176.094 0.247 0.000 1.048 142 V CA -0.658 61.719 62.300 0.129 0.000 0.842 142 V CB 0.278 32.135 31.823 0.057 0.000 1.064 142 V HN 0.669 nan 8.190 nan 0.000 0.472 143 K N 2.813 123.352 120.400 0.232 0.000 2.130 143 K HA 0.336 4.657 4.320 0.000 0.000 0.268 143 K C -0.350 176.388 176.600 0.231 0.000 0.983 143 K CA -0.625 55.809 56.287 0.245 0.000 0.893 143 K CB 0.771 33.453 32.500 0.304 0.000 1.066 143 K HN 0.655 nan 8.250 nan 0.000 0.450 144 D N 2.022 122.511 120.400 0.149 0.000 3.038 144 D HA -0.220 4.420 4.640 0.000 0.000 0.229 144 D C -1.042 175.342 176.300 0.140 0.000 1.182 144 D CA 1.212 55.265 54.000 0.088 0.000 0.852 144 D CB -1.198 39.658 40.800 0.094 0.000 0.932 144 D HN 0.459 nan 8.370 nan 0.000 0.406 145 Y N -1.173 119.182 120.300 0.092 0.000 2.576 145 Y HA 0.803 5.354 4.550 0.000 0.000 0.346 145 Y C -1.283 174.786 175.900 0.281 0.000 1.018 145 Y CA -1.787 56.329 58.100 0.027 0.000 1.050 145 Y CB 1.621 39.900 38.460 -0.301 0.000 1.280 145 Y HN -0.005 nan 8.280 nan 0.000 0.474 146 F N 3.632 123.753 119.950 0.285 0.000 2.628 146 F HA 0.739 5.266 4.527 0.000 0.000 0.309 146 F C -2.977 173.091 175.800 0.446 0.000 1.108 146 F CA -2.160 56.053 58.000 0.355 0.000 0.971 146 F CB 2.553 41.690 39.000 0.229 0.000 1.279 146 F HN 0.447 nan 8.300 nan 0.000 0.441 147 P HA 0.230 nan 4.420 nan 0.000 0.310 147 P C -1.007 176.174 177.300 -0.197 0.000 1.309 147 P CA -0.274 62.287 63.100 -0.898 0.000 0.769 147 P CB 0.917 31.930 31.700 -1.146 0.000 1.327 148 E N 0.206 120.127 120.200 -0.465 0.000 2.404 148 E HA 0.184 4.534 4.350 0.000 0.000 0.261 148 E C -1.734 174.780 176.600 -0.143 0.000 1.074 148 E CA -0.716 55.525 56.400 -0.265 0.000 0.917 148 E CB -0.489 28.954 29.700 -0.429 0.000 0.965 148 E HN 0.418 nan 8.360 nan 0.000 0.433 149 P HA 0.378 nan 4.420 nan 0.000 0.288 149 P C -0.898 176.382 177.300 -0.034 0.000 1.297 149 P CA -0.686 62.383 63.100 -0.051 0.000 0.864 149 P CB 1.161 32.827 31.700 -0.058 0.000 1.237 150 V N 0.093 119.939 119.914 -0.113 0.000 2.680 150 V HA 0.493 4.613 4.120 0.000 0.000 0.309 150 V C 0.304 176.331 176.094 -0.112 0.000 1.052 150 V CA -0.413 61.771 62.300 -0.192 0.000 0.908 150 V CB 1.918 33.432 31.823 -0.515 0.000 1.001 150 V HN 0.846 nan 8.190 nan 0.000 0.431 151 T N 1.588 116.084 114.554 -0.096 0.000 2.929 151 T HA 0.829 5.180 4.350 0.000 0.000 0.284 151 T C -0.727 173.921 174.700 -0.086 0.000 1.014 151 T CA -0.687 61.372 62.100 -0.068 0.000 1.051 151 T CB 1.736 70.571 68.868 -0.054 0.000 1.028 151 T HN 0.381 nan 8.240 nan 0.000 0.485 152 V N 1.826 121.703 119.914 -0.061 0.000 2.638 152 V HA 0.664 4.784 4.120 0.000 0.000 0.306 152 V C -0.220 175.822 176.094 -0.087 0.000 1.052 152 V CA -0.810 61.426 62.300 -0.107 0.000 0.885 152 V CB 1.973 33.750 31.823 -0.076 0.000 0.999 152 V HN 1.152 nan 8.190 nan 0.000 0.424 153 S N 1.955 117.538 115.700 -0.194 0.000 2.677 153 S HA 0.768 5.239 4.470 0.000 0.000 0.304 153 S C -1.633 172.777 174.600 -0.318 0.000 1.108 153 S CA -0.654 57.480 58.200 -0.110 0.000 0.944 153 S CB 1.847 65.015 63.200 -0.054 0.000 1.127 153 S HN 0.644 nan 8.310 nan 0.000 0.511 154 W N 1.197 122.524 121.300 0.044 0.000 2.739 154 W HA 0.473 5.133 4.660 0.000 0.000 0.331 154 W C -0.115 176.440 176.519 0.061 0.000 1.049 154 W CA -0.463 56.922 57.345 0.067 0.000 1.234 154 W CB 0.583 30.098 29.460 0.093 0.000 1.404 154 W HN 0.663 nan 8.180 nan 0.000 0.477 155 N N 1.814 120.677 118.700 0.270 0.000 2.716 155 N HA -0.248 4.492 4.740 0.000 0.000 0.250 155 N C 0.239 175.799 175.510 0.083 0.000 1.033 155 N CA 1.742 54.883 53.050 0.152 0.000 0.727 155 N CB -1.635 36.943 38.487 0.153 0.000 0.950 155 N HN 0.554 nan 8.380 nan 0.000 0.541 156 S N -3.388 112.339 115.700 0.045 0.000 3.490 156 S HA -0.145 4.325 4.470 0.000 0.000 0.301 156 S C 1.256 175.877 174.600 0.035 0.000 1.233 156 S CA 1.705 59.916 58.200 0.018 0.000 0.914 156 S CB -1.534 61.672 63.200 0.010 0.000 1.047 156 S HN 1.723 nan 8.310 nan 0.000 0.602 157 G N -0.525 108.317 108.800 0.070 0.000 2.176 157 G HA2 -0.053 3.907 3.960 0.000 0.000 0.232 157 G HA3 -0.053 3.907 3.960 0.000 0.000 0.232 157 G C 0.866 175.817 174.900 0.086 0.000 0.986 157 G CA 0.949 46.096 45.100 0.079 0.000 0.643 157 G HN 1.609 nan 8.290 nan 0.000 0.522 158 A N -0.628 122.246 122.820 0.090 0.000 1.898 158 A HA 0.493 4.813 4.320 0.000 0.000 0.216 158 A C 1.249 178.891 177.584 0.095 0.000 1.181 158 A CA 1.460 53.543 52.037 0.077 0.000 0.620 158 A CB -0.067 18.971 19.000 0.063 0.000 0.819 158 A HN 0.954 nan 8.150 nan 0.000 0.442 159 L N 0.701 122.011 121.223 0.144 0.000 2.281 159 L HA 0.296 4.637 4.340 0.000 0.000 0.285 159 L C 1.435 178.393 176.870 0.147 0.000 1.074 159 L CA 0.975 55.902 54.840 0.145 0.000 0.817 159 L CB 1.514 43.685 42.059 0.186 0.000 1.168 159 L HN 0.464 nan 8.230 nan 0.000 0.434 160 T N -2.100 112.510 114.554 0.093 0.000 2.989 160 T HA 0.118 4.469 4.350 0.000 0.000 0.250 160 T C 0.853 175.585 174.700 0.053 0.000 0.981 160 T CA 0.135 62.286 62.100 0.086 0.000 0.980 160 T CB 0.083 68.990 68.868 0.065 0.000 1.133 160 T HN 0.386 nan 8.240 nan 0.000 0.489 161 S N 0.859 116.579 115.700 0.033 0.000 2.481 161 S HA 0.477 4.947 4.470 0.000 0.000 0.276 161 S C 1.473 176.066 174.600 -0.011 0.000 1.247 161 S CA 0.587 58.797 58.200 0.017 0.000 1.053 161 S CB -0.390 62.818 63.200 0.014 0.000 0.925 161 S HN 1.400 nan 8.310 nan 0.000 0.491 162 G N 3.087 111.891 108.800 0.006 0.000 2.175 162 G HA2 -0.215 3.745 3.960 0.000 0.000 0.244 162 G HA3 -0.215 3.745 3.960 0.000 0.000 0.244 162 G C 0.011 174.902 174.900 -0.016 0.000 0.982 162 G CA 0.009 45.094 45.100 -0.025 0.000 0.641 162 G HN 0.984 nan 8.290 nan 0.000 0.527 163 V N 2.203 122.141 119.914 0.041 0.000 2.408 163 V HA 0.476 4.596 4.120 0.000 0.000 0.267 163 V C 0.171 176.413 176.094 0.248 0.000 1.047 163 V CA -0.452 61.894 62.300 0.076 0.000 0.937 163 V CB 0.832 32.724 31.823 0.116 0.000 0.999 163 V HN 0.341 nan 8.190 nan 0.000 0.472 164 H N 2.213 121.293 119.070 0.015 0.000 2.551 164 H HA 0.503 5.059 4.556 0.000 0.000 0.321 164 H C 0.130 175.502 175.328 0.072 0.000 1.028 164 H CA -0.394 55.631 56.048 -0.039 0.000 1.215 164 H CB 1.434 31.158 29.762 -0.064 0.000 1.414 164 H HN 0.560 nan 8.280 nan 0.000 0.480 165 T N 5.156 119.758 114.554 0.080 0.000 2.772 165 T HA 0.295 4.645 4.350 0.000 0.000 0.288 165 T C -0.144 174.591 174.700 0.058 0.000 0.994 165 T CA -0.541 61.659 62.100 0.167 0.000 0.951 165 T CB -0.039 68.915 68.868 0.144 0.000 0.933 165 T HN 0.210 nan 8.240 nan 0.000 0.447 166 F N 4.030 124.050 119.950 0.117 0.000 2.399 166 F HA 0.385 4.912 4.527 0.000 0.000 0.342 166 F C -1.620 174.236 175.800 0.092 0.000 1.106 166 F CA -2.304 55.755 58.000 0.097 0.000 1.196 166 F CB 0.182 39.247 39.000 0.107 0.000 1.163 166 F HN 0.345 nan 8.300 nan 0.000 0.547 167 P HA 0.064 nan 4.420 nan 0.000 0.265 167 P C -0.783 176.648 177.300 0.218 0.000 1.187 167 P CA -0.103 63.102 63.100 0.175 0.000 0.766 167 P CB 0.354 32.136 31.700 0.136 0.000 0.820 168 A N 3.058 126.005 122.820 0.211 0.000 2.425 168 A HA 0.279 4.599 4.320 0.000 0.000 0.242 168 A C 0.054 177.771 177.584 0.222 0.000 1.077 168 A CA -0.282 51.903 52.037 0.247 0.000 0.781 168 A CB 0.197 19.377 19.000 0.300 0.000 1.020 168 A HN 0.451 nan 8.150 nan 0.000 0.494 169 V N 2.474 122.494 119.914 0.176 0.000 2.617 169 V HA 0.518 4.639 4.120 0.000 0.000 0.298 169 V C -0.613 175.517 176.094 0.059 0.000 1.048 169 V CA -0.689 61.676 62.300 0.108 0.000 0.964 169 V CB 1.370 33.230 31.823 0.061 0.000 1.004 169 V HN 0.871 nan 8.190 nan 0.000 0.466 170 L N 6.606 127.813 121.223 -0.027 0.000 2.280 170 L HA 0.513 4.853 4.340 0.000 0.000 0.287 170 L C 0.024 176.790 176.870 -0.173 0.000 1.023 170 L CA 0.243 54.941 54.840 -0.237 0.000 0.819 170 L CB 1.246 43.137 42.059 -0.281 0.000 1.212 170 L HN 0.778 nan 8.230 nan 0.000 0.420 171 Q N 2.028 121.712 119.800 -0.193 0.000 2.306 171 Q HA 0.228 4.568 4.340 0.000 0.000 0.241 171 Q C 1.263 177.188 176.000 -0.125 0.000 0.948 171 Q CA 0.316 56.046 55.803 -0.123 0.000 0.886 171 Q CB 1.059 29.737 28.738 -0.099 0.000 1.227 171 Q HN 0.844 nan 8.270 nan 0.000 0.457 172 S N -0.085 115.563 115.700 -0.086 0.000 2.419 172 S HA -0.207 4.263 4.470 0.000 0.000 0.235 172 S C 1.757 176.305 174.600 -0.087 0.000 1.019 172 S CA 1.367 59.521 58.200 -0.077 0.000 0.982 172 S CB -0.381 62.787 63.200 -0.054 0.000 0.789 172 S HN 0.708 nan 8.310 nan 0.000 0.490 173 S N 0.762 116.408 115.700 -0.091 0.000 2.603 173 S HA 0.342 4.812 4.470 0.000 0.000 0.229 173 S C 1.696 176.214 174.600 -0.136 0.000 0.972 173 S CA 0.609 58.752 58.200 -0.095 0.000 0.935 173 S CB -0.861 62.294 63.200 -0.075 0.000 0.769 173 S HN 1.438 nan 8.310 nan 0.000 0.536 174 G N 0.402 109.100 108.800 -0.170 0.000 2.176 174 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 174 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 174 G C -0.051 174.693 174.900 -0.260 0.000 0.979 174 G CA 0.334 45.296 45.100 -0.229 0.000 0.641 174 G HN 0.551 nan 8.290 nan 0.000 0.530 175 L N -0.316 120.783 121.223 -0.207 0.000 2.375 175 L HA 0.706 5.046 4.340 0.000 0.000 0.268 175 L C 0.470 177.165 176.870 -0.292 0.000 1.058 175 L CA -1.380 53.373 54.840 -0.146 0.000 0.803 175 L CB 0.802 42.826 42.059 -0.057 0.000 1.212 175 L HN 0.078 nan 8.230 nan 0.000 0.451 176 Y N -0.272 119.843 120.300 -0.309 0.000 2.453 176 Y HA 0.484 5.034 4.550 0.000 0.000 0.326 176 Y C 0.238 175.854 175.900 -0.473 0.000 1.186 176 Y CA -0.404 57.412 58.100 -0.473 0.000 1.200 176 Y CB 2.027 39.992 38.460 -0.825 0.000 1.247 176 Y HN 0.418 nan 8.280 nan 0.000 0.482 177 S N 2.213 117.907 115.700 -0.010 0.000 2.548 177 S HA 0.696 5.167 4.470 0.000 0.000 0.276 177 S C -1.590 173.152 174.600 0.236 0.000 1.129 177 S CA -0.750 57.537 58.200 0.146 0.000 0.931 177 S CB 1.218 64.483 63.200 0.108 0.000 1.068 177 S HN 0.521 nan 8.310 nan 0.000 0.480 178 L N 0.127 121.544 121.223 0.324 0.000 2.283 178 L HA 0.995 5.335 4.340 0.000 0.000 0.259 178 L C -0.447 176.546 176.870 0.204 0.000 1.027 178 L CA -0.558 54.436 54.840 0.257 0.000 0.828 178 L CB 1.403 43.632 42.059 0.282 0.000 1.380 178 L HN 0.444 nan 8.230 nan 0.000 0.425 179 S N -0.214 115.604 115.700 0.197 0.000 2.542 179 S HA 0.757 5.227 4.470 0.000 0.000 0.293 179 S C -0.855 173.924 174.600 0.299 0.000 1.089 179 S CA -0.633 57.679 58.200 0.187 0.000 0.961 179 S CB 1.628 64.875 63.200 0.078 0.000 1.062 179 S HN 0.834 nan 8.310 nan 0.000 0.483 180 S N 1.762 117.651 115.700 0.315 0.000 2.473 180 S HA 0.771 5.242 4.470 0.000 0.000 0.307 180 S C -0.655 174.227 174.600 0.471 0.000 1.094 180 S CA -0.604 57.857 58.200 0.434 0.000 1.070 180 S CB 0.396 63.856 63.200 0.434 0.000 1.019 180 S HN 0.624 nan 8.310 nan 0.000 0.480 181 V N 2.545 122.690 119.914 0.386 0.000 2.864 181 V HA 0.935 5.055 4.120 0.000 0.000 0.314 181 V C -0.364 175.664 176.094 -0.111 0.000 1.073 181 V CA -0.855 61.528 62.300 0.139 0.000 0.956 181 V CB 1.412 33.294 31.823 0.099 0.000 1.023 181 V HN 0.648 nan 8.190 nan 0.000 0.435 182 V N 1.670 121.331 119.914 -0.421 0.000 2.760 182 V HA 0.692 4.812 4.120 0.000 0.000 0.309 182 V C -0.213 175.619 176.094 -0.436 0.000 1.077 182 V CA 0.099 62.078 62.300 -0.535 0.000 0.910 182 V CB 2.677 33.913 31.823 -0.977 0.000 1.008 182 V HN 1.139 nan 8.190 nan 0.000 0.424 183 T N 6.159 120.517 114.554 -0.327 0.000 2.767 183 T HA 0.666 5.016 4.350 0.000 0.000 0.284 183 T C -0.379 174.172 174.700 -0.249 0.000 0.973 183 T CA -0.268 61.675 62.100 -0.263 0.000 0.996 183 T CB 1.135 69.885 68.868 -0.197 0.000 0.927 183 T HN 1.094 nan 8.240 nan 0.000 0.456 184 V N 1.243 121.000 119.914 -0.262 0.000 3.040 184 V HA 0.761 4.881 4.120 0.000 0.000 0.312 184 V C -3.084 172.940 176.094 -0.117 0.000 1.115 184 V CA -3.472 58.704 62.300 -0.207 0.000 0.998 184 V CB 1.629 33.227 31.823 -0.375 0.000 1.042 184 V HN 0.454 nan 8.190 nan 0.000 0.433 185 P HA 0.151 nan 4.420 nan 0.000 0.265 185 P C 0.946 178.238 177.300 -0.014 0.000 1.193 185 P CA 0.484 63.571 63.100 -0.021 0.000 0.765 185 P CB 0.907 32.612 31.700 0.008 0.000 0.823 186 S N 1.018 116.706 115.700 -0.019 0.000 2.481 186 S HA -0.113 4.358 4.470 0.000 0.000 0.231 186 S C 1.557 176.162 174.600 0.008 0.000 0.996 186 S CA 1.217 59.409 58.200 -0.014 0.000 0.942 186 S CB -1.030 62.158 63.200 -0.020 0.000 0.768 186 S HN 0.471 nan 8.310 nan 0.000 0.520 187 S N 0.613 116.322 115.700 0.014 0.000 2.496 187 S HA 0.136 4.607 4.470 0.000 0.000 0.224 187 S C 1.635 176.258 174.600 0.038 0.000 0.996 187 S CA 0.607 58.820 58.200 0.021 0.000 0.927 187 S CB -0.516 62.693 63.200 0.015 0.000 0.774 187 S HN 0.461 nan 8.310 nan 0.000 0.524 188 S N 0.788 116.522 115.700 0.058 0.000 2.650 188 S HA 0.305 4.775 4.470 0.000 0.000 0.219 188 S C 0.979 175.659 174.600 0.133 0.000 0.960 188 S CA -0.266 57.990 58.200 0.093 0.000 0.925 188 S CB -0.667 62.615 63.200 0.137 0.000 0.775 188 S HN 0.592 nan 8.310 nan 0.000 0.525 189 L N 0.838 122.124 121.223 0.105 0.000 2.682 189 L HA 0.311 4.651 4.340 0.000 0.000 0.240 189 L C 1.571 178.490 176.870 0.081 0.000 1.178 189 L CA 0.259 55.170 54.840 0.117 0.000 0.970 189 L CB -0.132 41.972 42.059 0.074 0.000 1.179 189 L HN 0.415 nan 8.230 nan 0.000 0.435 190 G N -1.415 107.421 108.800 0.060 0.000 3.815 190 G HA2 0.081 4.041 3.960 0.000 0.000 0.265 190 G HA3 0.081 4.041 3.960 0.000 0.000 0.265 190 G C 0.886 175.799 174.900 0.022 0.000 1.026 190 G CA 0.748 45.871 45.100 0.038 0.000 0.868 190 G HN 0.313 nan 8.290 nan 0.000 0.476 191 T N -4.292 110.272 114.554 0.017 0.000 3.340 191 T HA 0.236 4.586 4.350 0.000 0.000 0.272 191 T C 0.499 175.165 174.700 -0.056 0.000 0.965 191 T CA -0.021 62.072 62.100 -0.011 0.000 1.040 191 T CB 0.311 69.174 68.868 -0.008 0.000 1.183 191 T HN -0.054 nan 8.240 nan 0.000 0.478 192 Q N 2.735 122.479 119.800 -0.093 0.000 2.286 192 Q HA 0.395 4.735 4.340 0.000 0.000 0.257 192 Q C -0.689 175.050 176.000 -0.434 0.000 0.941 192 Q CA 0.298 55.923 55.803 -0.298 0.000 0.912 192 Q CB 1.406 29.886 28.738 -0.431 0.000 1.192 192 Q HN 0.490 nan 8.270 nan 0.000 0.410 193 T N 4.051 118.375 114.554 -0.383 0.000 2.832 193 T HA 0.343 4.693 4.350 0.000 0.000 0.296 193 T C -0.597 173.851 174.700 -0.421 0.000 0.968 193 T CA -0.038 61.909 62.100 -0.256 0.000 1.107 193 T CB 0.090 68.894 68.868 -0.107 0.000 0.916 193 T HN 0.226 nan 8.240 nan 0.000 0.517 194 Y N 2.266 122.638 120.300 0.121 0.000 2.331 194 Y HA 0.604 5.154 4.550 0.000 0.000 0.334 194 Y C 0.024 176.089 175.900 0.275 0.000 0.960 194 Y CA -1.131 57.101 58.100 0.220 0.000 1.130 194 Y CB 0.975 39.550 38.460 0.191 0.000 1.164 194 Y HN 0.491 nan 8.280 nan 0.000 0.458 195 I N 3.866 124.677 120.570 0.401 0.000 2.498 195 I HA 0.407 4.578 4.170 0.000 0.000 0.290 195 I C -0.580 175.510 176.117 -0.044 0.000 1.032 195 I CA -0.858 60.540 61.300 0.163 0.000 1.073 195 I CB 1.391 39.426 38.000 0.058 0.000 1.251 195 I HN 0.710 nan 8.210 nan 0.000 0.426 196 c N 2.984 121.310 118.600 -0.458 0.000 2.401 196 c HA 0.622 5.192 4.570 0.000 0.000 0.365 196 c C -0.238 173.560 174.090 -0.487 0.000 1.250 196 c CA -0.762 54.972 56.329 -0.992 0.000 2.131 196 c CB -0.132 41.535 42.510 -1.406 0.000 2.445 196 c HN 0.829 nan 8.230 nan 0.000 0.550 197 N N 1.884 120.320 118.700 -0.439 0.000 2.564 197 N HA 0.499 5.239 4.740 0.000 0.000 0.248 197 N C -1.071 174.299 175.510 -0.234 0.000 0.986 197 N CA -0.468 52.431 53.050 -0.251 0.000 0.921 197 N CB 1.630 40.018 38.487 -0.164 0.000 1.136 197 N HN 0.624 nan 8.380 nan 0.000 0.509 198 V N 2.133 121.923 119.914 -0.207 0.000 2.383 198 V HA 0.291 4.411 4.120 0.000 0.000 0.275 198 V C -0.000 176.015 176.094 -0.131 0.000 1.036 198 V CA -0.645 61.546 62.300 -0.181 0.000 0.889 198 V CB 0.858 32.568 31.823 -0.189 0.000 0.985 198 V HN 0.724 nan 8.190 nan 0.000 0.459 199 N N 3.338 121.971 118.700 -0.112 0.000 2.354 199 N HA 0.303 5.043 4.740 0.000 0.000 0.287 199 N C -1.260 174.227 175.510 -0.039 0.000 1.016 199 N CA -0.454 52.553 53.050 -0.071 0.000 0.871 199 N CB 1.275 39.721 38.487 -0.069 0.000 1.299 199 N HN 0.889 nan 8.380 nan 0.000 0.482 200 H N 3.769 122.755 119.070 -0.141 0.000 2.791 200 H HA 0.173 4.729 4.556 0.000 0.000 0.272 200 H C 0.242 175.516 175.328 -0.090 0.000 1.188 200 H CA -0.301 55.658 56.048 -0.150 0.000 1.436 200 H CB 0.978 30.638 29.762 -0.169 0.000 1.467 200 H HN 0.588 nan 8.280 nan 0.000 0.500 201 K N 3.130 123.379 120.400 -0.251 0.000 2.032 201 K HA -0.101 4.219 4.320 0.000 0.000 0.209 201 K C -0.917 175.508 176.600 -0.293 0.000 1.048 201 K CA 1.717 57.872 56.287 -0.219 0.000 0.927 201 K CB -0.524 31.884 32.500 -0.153 0.000 0.712 201 K HN 0.461 nan 8.250 nan 0.000 0.441 202 P HA -0.172 nan 4.420 nan 0.000 0.216 202 P C 0.932 178.092 177.300 -0.234 0.000 1.150 202 P CA 1.581 64.466 63.100 -0.358 0.000 0.843 202 P CB 0.085 31.527 31.700 -0.430 0.000 0.787 203 S N -2.914 112.622 115.700 -0.273 0.000 2.568 203 S HA 0.187 4.657 4.470 0.000 0.000 0.232 203 S C 0.911 175.513 174.600 0.003 0.000 0.975 203 S CA 0.129 58.330 58.200 0.002 0.000 0.949 203 S CB -1.101 62.231 63.200 0.219 0.000 0.829 203 S HN 0.041 nan 8.310 nan 0.000 0.479 204 N N 0.597 119.261 118.700 -0.060 0.000 2.778 204 N HA -0.165 4.575 4.740 0.000 0.000 0.249 204 N C -0.787 174.718 175.510 -0.009 0.000 1.069 204 N CA 1.380 54.408 53.050 -0.037 0.000 0.831 204 N CB -2.021 36.452 38.487 -0.023 0.000 1.142 204 N HN 0.537 nan 8.380 nan 0.000 0.573 205 T N 1.224 115.796 114.554 0.030 0.000 2.814 205 T HA 0.296 4.646 4.350 0.000 0.000 0.297 205 T C 0.143 174.844 174.700 0.002 0.000 0.956 205 T CA 0.048 62.169 62.100 0.034 0.000 1.123 205 T CB 0.703 69.619 68.868 0.079 0.000 0.902 205 T HN 0.324 nan 8.240 nan 0.000 0.528 206 K N 1.260 121.646 120.400 -0.024 0.000 2.502 206 K HA 0.687 5.007 4.320 0.000 0.000 0.254 206 K C -0.879 175.686 176.600 -0.060 0.000 0.947 206 K CA -1.057 55.202 56.287 -0.046 0.000 0.834 206 K CB 1.621 34.095 32.500 -0.044 0.000 1.112 206 K HN 0.382 nan 8.250 nan 0.000 0.427 207 V N -0.695 119.168 119.914 -0.084 0.000 2.735 207 V HA 0.576 4.696 4.120 0.000 0.000 0.310 207 V C -1.492 174.533 176.094 -0.115 0.000 1.061 207 V CA -0.563 61.679 62.300 -0.096 0.000 0.913 207 V CB 1.944 33.700 31.823 -0.111 0.000 1.005 207 V HN 0.783 nan 8.190 nan 0.000 0.428 208 D N 3.392 123.732 120.400 -0.099 0.000 2.344 208 D HA 0.517 5.158 4.640 0.000 0.000 0.239 208 D C -0.874 175.371 176.300 -0.092 0.000 1.064 208 D CA -0.253 53.686 54.000 -0.103 0.000 0.829 208 D CB 2.209 42.966 40.800 -0.071 0.000 1.129 208 D HN 0.663 nan 8.370 nan 0.000 0.506 209 K N 1.500 121.835 120.400 -0.109 0.000 2.376 209 K HA 0.244 4.564 4.320 0.000 0.000 0.257 209 K C -0.594 176.000 176.600 -0.009 0.000 0.939 209 K CA -0.702 55.546 56.287 -0.065 0.000 0.809 209 K CB 1.561 34.013 32.500 -0.080 0.000 1.121 209 K HN 0.064 nan 8.250 nan 0.000 0.425 210 K N 2.954 123.372 120.400 0.030 0.000 2.339 210 K HA 0.253 4.573 4.320 0.000 0.000 0.286 210 K C -0.998 175.675 176.600 0.121 0.000 1.050 210 K CA -0.468 55.867 56.287 0.080 0.000 0.956 210 K CB 0.716 33.253 32.500 0.060 0.000 0.990 210 K HN 0.341 nan 8.250 nan 0.000 0.475 211 V N 4.992 125.022 119.914 0.194 0.000 2.328 211 V HA 0.259 4.379 4.120 0.000 0.000 0.278 211 V C -0.417 175.789 176.094 0.187 0.000 1.021 211 V CA -0.539 61.887 62.300 0.210 0.000 0.838 211 V CB 1.177 33.184 31.823 0.307 0.000 0.999 211 V HN 0.821 nan 8.190 nan 0.000 0.447 212 E N 4.709 124.989 120.200 0.133 0.000 2.288 212 E HA 0.557 4.907 4.350 0.000 0.000 0.268 212 E C -2.379 174.271 176.600 0.084 0.000 0.885 212 E CA -1.700 54.766 56.400 0.110 0.000 0.767 212 E CB 2.376 32.128 29.700 0.086 0.000 1.220 212 E HN 0.511 nan 8.360 nan 0.000 0.427 213 P HA 0.000 nan 4.420 nan 0.000 0.216 213 P CA 0.000 63.131 63.100 0.051 0.000 0.800 213 P CB 0.000 31.729 31.700 0.048 0.000 0.726