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 2b2x_1_I DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL SCAASGFTFS RYTMSWVRQA PGKGLEWVAV DATA SEQUENCE ISGGGHTYYL DSVEGRFTIS RDNSKNTLYL QMNSLRAEDT AVYYCTRGFG DATA SEQUENCE DGGYFDVWGQ GTLVTVSSAK TTPPSVYPLA PXXXXXXXSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.643 176.600 0.071 0.000 1.382 1 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1 E CB 0.000 29.719 29.700 0.032 0.000 0.812 2 V N -0.611 119.348 119.914 0.074 0.000 2.508 2 V HA 0.603 4.723 4.120 0.000 0.000 0.281 2 V C -0.065 176.083 176.094 0.090 0.000 1.041 2 V CA 0.083 62.454 62.300 0.119 0.000 1.016 2 V CB 0.444 32.258 31.823 -0.016 0.000 0.984 2 V HN 0.716 nan 8.190 nan 0.000 0.478 3 Q N 3.710 123.599 119.800 0.148 0.000 2.435 3 Q HA 0.765 5.105 4.340 0.000 0.000 0.282 3 Q C -2.053 174.015 176.000 0.113 0.000 1.020 3 Q CA -0.884 54.975 55.803 0.094 0.000 0.820 3 Q CB 2.614 31.386 28.738 0.056 0.000 1.436 3 Q HN 0.926 nan 8.270 nan 0.000 0.395 4 L N 1.852 123.115 121.223 0.067 0.000 2.422 4 L HA 0.738 5.078 4.340 0.000 0.000 0.264 4 L C -1.213 175.668 176.870 0.019 0.000 0.984 4 L CA -1.063 53.797 54.840 0.032 0.000 0.819 4 L CB 2.459 44.523 42.059 0.008 0.000 1.330 4 L HN 0.373 nan 8.230 nan 0.000 0.410 5 V N 1.967 121.875 119.914 -0.010 0.000 2.447 5 V HA 0.285 4.405 4.120 0.000 0.000 0.292 5 V C -0.279 175.825 176.094 0.017 0.000 1.021 5 V CA -0.814 61.493 62.300 0.012 0.000 0.850 5 V CB 1.655 33.478 31.823 0.000 0.000 1.005 5 V HN 0.697 nan 8.190 nan 0.000 0.426 6 E N 2.860 123.098 120.200 0.063 0.000 2.366 6 E HA 0.650 5.000 4.350 0.000 0.000 0.266 6 E C -0.564 176.096 176.600 0.100 0.000 1.051 6 E CA -0.305 56.172 56.400 0.128 0.000 0.884 6 E CB 1.652 31.471 29.700 0.198 0.000 1.006 6 E HN 0.505 nan 8.360 nan 0.000 0.417 7 S N -0.675 115.094 115.700 0.116 0.000 2.550 7 S HA 0.648 5.118 4.470 0.000 0.000 0.270 7 S C 0.365 174.984 174.600 0.031 0.000 1.145 7 S CA -0.184 58.048 58.200 0.054 0.000 0.852 7 S CB 1.971 65.190 63.200 0.033 0.000 1.119 7 S HN 0.828 nan 8.310 nan 0.000 0.465 8 G N 0.719 109.511 108.800 -0.013 0.000 2.316 8 G HA2 -0.069 3.891 3.960 0.000 0.000 0.203 8 G HA3 -0.069 3.891 3.960 0.000 0.000 0.203 8 G C 0.519 175.361 174.900 -0.098 0.000 0.999 8 G CA -0.077 44.988 45.100 -0.059 0.000 0.649 8 G HN 1.216 nan 8.290 nan 0.000 0.489 9 G N 0.218 108.967 108.800 -0.087 0.000 2.720 9 G HA2 0.635 4.595 3.960 0.000 0.000 0.237 9 G HA3 0.635 4.595 3.960 0.000 0.000 0.237 9 G C 0.648 175.497 174.900 -0.085 0.000 1.239 9 G CA 1.286 46.327 45.100 -0.099 0.000 0.847 9 G HN 1.825 nan 8.290 nan 0.000 0.593 10 G N -0.984 107.765 108.800 -0.084 0.000 2.337 10 G HA2 0.474 4.434 3.960 0.000 0.000 0.298 10 G HA3 0.474 4.434 3.960 0.000 0.000 0.298 10 G C -1.506 173.356 174.900 -0.064 0.000 1.335 10 G CA -0.509 44.546 45.100 -0.075 0.000 0.875 10 G HN 1.295 nan 8.290 nan 0.000 0.579 11 L N 0.669 121.860 121.223 -0.052 0.000 2.319 11 L HA 0.806 5.146 4.340 0.000 0.000 0.280 11 L C 0.017 176.891 176.870 0.007 0.000 1.099 11 L CA -0.520 54.312 54.840 -0.013 0.000 0.828 11 L CB 1.079 43.139 42.059 0.000 0.000 1.150 11 L HN 1.065 nan 8.230 nan 0.000 0.442 12 V N 5.591 125.519 119.914 0.023 0.000 2.925 12 V HA 0.484 4.604 4.120 0.000 0.000 0.311 12 V C -0.678 175.439 176.094 0.039 0.000 1.104 12 V CA -0.616 61.691 62.300 0.011 0.000 0.954 12 V CB 2.335 34.139 31.823 -0.031 0.000 1.022 12 V HN 0.918 nan 8.190 nan 0.000 0.427 13 Q N 5.138 124.957 119.800 0.031 0.000 2.306 13 Q HA 0.398 4.738 4.340 0.000 0.000 0.241 13 Q C -2.476 173.539 176.000 0.025 0.000 0.948 13 Q CA -1.746 54.079 55.803 0.035 0.000 0.886 13 Q CB 0.602 29.355 28.738 0.025 0.000 1.227 13 Q HN 0.520 nan 8.270 nan 0.000 0.457 14 P HA -0.081 nan 4.420 nan 0.000 0.265 14 P C 0.576 177.885 177.300 0.015 0.000 1.187 14 P CA 1.254 64.369 63.100 0.026 0.000 0.766 14 P CB 0.347 32.061 31.700 0.023 0.000 0.820 15 G N 1.480 110.289 108.800 0.016 0.000 2.225 15 G HA2 -0.185 3.776 3.960 0.000 0.000 0.254 15 G HA3 -0.185 3.776 3.960 0.000 0.000 0.254 15 G C 0.682 175.582 174.900 -0.000 0.000 0.988 15 G CA -0.028 45.077 45.100 0.008 0.000 0.625 15 G HN 0.889 nan 8.290 nan 0.000 0.527 16 G N -0.188 108.610 108.800 -0.004 0.000 2.588 16 G HA2 0.698 4.658 3.960 0.000 0.000 0.281 16 G HA3 0.698 4.658 3.960 0.000 0.000 0.281 16 G C 0.303 175.180 174.900 -0.037 0.000 1.236 16 G CA 0.941 46.029 45.100 -0.019 0.000 0.969 16 G HN 1.691 nan 8.290 nan 0.000 0.504 17 S N -1.671 113.993 115.700 -0.059 0.000 2.599 17 S HA 0.776 5.246 4.470 0.000 0.000 0.294 17 S C -1.264 173.260 174.600 -0.128 0.000 1.094 17 S CA -0.775 57.367 58.200 -0.097 0.000 0.931 17 S CB 2.112 65.259 63.200 -0.088 0.000 1.093 17 S HN 0.883 nan 8.310 nan 0.000 0.488 18 L N 0.876 121.983 121.223 -0.192 0.000 2.513 18 L HA 0.600 4.940 4.340 0.000 0.000 0.261 18 L C -0.916 175.793 176.870 -0.268 0.000 0.945 18 L CA -0.401 54.312 54.840 -0.213 0.000 0.848 18 L CB 2.256 44.170 42.059 -0.242 0.000 1.334 18 L HN 0.973 nan 8.230 nan 0.000 0.407 19 R N 4.858 125.234 120.500 -0.208 0.000 2.310 19 R HA 0.700 5.040 4.340 0.000 0.000 0.324 19 R C -1.549 174.652 176.300 -0.165 0.000 0.955 19 R CA -0.569 55.414 56.100 -0.195 0.000 0.830 19 R CB 0.769 30.992 30.300 -0.129 0.000 1.154 19 R HN 0.717 nan 8.270 nan 0.000 0.458 20 L N 3.049 124.123 121.223 -0.248 0.000 2.343 20 L HA 0.503 4.843 4.340 0.000 0.000 0.275 20 L C 0.100 177.000 176.870 0.050 0.000 1.056 20 L CA -0.675 54.042 54.840 -0.205 0.000 0.804 20 L CB 1.824 43.549 42.059 -0.556 0.000 1.203 20 L HN 0.739 nan 8.230 nan 0.000 0.440 21 S N 0.669 116.473 115.700 0.173 0.000 2.595 21 S HA 0.637 5.108 4.470 0.000 0.000 0.281 21 S C -1.066 173.649 174.600 0.192 0.000 1.117 21 S CA -0.822 57.479 58.200 0.169 0.000 0.873 21 S CB 2.051 65.290 63.200 0.064 0.000 1.108 21 S HN 0.736 nan 8.310 nan 0.000 0.477 22 C N 2.226 121.536 119.300 0.016 0.000 2.516 22 C HA 0.831 5.292 4.460 0.000 0.000 0.338 22 C C 0.125 174.991 174.990 -0.206 0.000 1.132 22 C CA 0.028 59.003 59.018 -0.071 0.000 1.310 22 C CB -0.118 27.499 27.740 -0.204 0.000 1.898 22 C HN 1.282 nan 8.230 nan 0.000 0.452 23 A N 4.497 127.212 122.820 -0.174 0.000 2.301 23 A HA 0.822 5.142 4.320 0.000 0.000 0.298 23 A C 0.171 177.618 177.584 -0.228 0.000 1.185 23 A CA 0.171 52.066 52.037 -0.236 0.000 0.830 23 A CB 0.639 19.543 19.000 -0.160 0.000 1.112 23 A HN 1.880 nan 8.150 nan 0.000 0.508 24 A N 2.179 124.779 122.820 -0.367 0.000 2.337 24 A HA 0.857 5.177 4.320 0.000 0.000 0.329 24 A C 0.085 177.465 177.584 -0.339 0.000 1.146 24 A CA 0.072 51.940 52.037 -0.282 0.000 0.800 24 A CB 0.977 19.779 19.000 -0.330 0.000 1.220 24 A HN 2.014 nan 8.150 nan 0.000 0.472 25 S N -0.111 115.469 115.700 -0.200 0.000 2.550 25 S HA 0.742 5.212 4.470 0.000 0.000 0.270 25 S C 0.360 174.935 174.600 -0.043 0.000 1.145 25 S CA 0.058 58.146 58.200 -0.186 0.000 0.852 25 S CB 1.218 64.360 63.200 -0.097 0.000 1.119 25 S HN 2.625 nan 8.310 nan 0.000 0.465 26 G N 0.225 108.997 108.800 -0.047 0.000 2.175 26 G HA2 -0.062 3.898 3.960 0.000 0.000 0.244 26 G HA3 -0.062 3.898 3.960 0.000 0.000 0.244 26 G C -0.236 174.786 174.900 0.203 0.000 0.982 26 G CA 0.474 45.629 45.100 0.093 0.000 0.641 26 G HN 1.966 nan 8.290 nan 0.000 0.527 27 F N -2.069 117.866 119.950 -0.026 0.000 2.741 27 F HA 0.720 5.247 4.527 0.000 0.000 0.313 27 F C -0.108 175.725 175.800 0.055 0.000 1.153 27 F CA -0.918 57.068 58.000 -0.022 0.000 0.931 27 F CB 0.513 39.393 39.000 -0.200 0.000 1.335 27 F HN -0.011 nan 8.300 nan 0.000 0.460 28 T N 3.143 117.846 114.554 0.247 0.000 3.455 28 T HA 0.086 4.436 4.350 0.000 0.000 0.286 28 T C 0.822 175.709 174.700 0.312 0.000 1.157 28 T CA -0.041 62.183 62.100 0.207 0.000 1.090 28 T CB -0.699 68.326 68.868 0.262 0.000 1.112 28 T HN 0.586 nan 8.240 nan 0.000 0.779 29 F N 3.645 123.469 119.950 -0.211 0.000 2.063 29 F HA -0.303 4.224 4.527 0.000 0.000 0.298 29 F C 2.516 178.428 175.800 0.187 0.000 1.105 29 F CA 2.404 60.343 58.000 -0.103 0.000 1.215 29 F CB -0.688 38.137 39.000 -0.292 0.000 0.972 29 F HN 0.552 nan 8.300 nan 0.000 0.483 30 S N 0.286 116.013 115.700 0.045 0.000 2.462 30 S HA -0.221 4.249 4.470 0.000 0.000 0.243 30 S C 1.904 176.481 174.600 -0.039 0.000 1.003 30 S CA 1.247 59.413 58.200 -0.056 0.000 0.970 30 S CB -0.761 62.471 63.200 0.052 0.000 0.762 30 S HN 0.606 nan 8.310 nan 0.000 0.510 31 R N -0.596 119.946 120.500 0.069 0.000 2.140 31 R HA 0.184 4.524 4.340 0.000 0.000 0.213 31 R C -0.159 176.065 176.300 -0.126 0.000 1.059 31 R CA 0.334 56.411 56.100 -0.039 0.000 1.000 31 R CB -0.162 30.076 30.300 -0.102 0.000 0.910 31 R HN 0.463 nan 8.270 nan 0.000 0.455 32 Y N 1.511 121.783 120.300 -0.047 0.000 2.301 32 Y HA 0.088 4.638 4.550 0.000 0.000 0.325 32 Y C 1.020 176.857 175.900 -0.106 0.000 1.203 32 Y CA -0.838 57.233 58.100 -0.047 0.000 1.255 32 Y CB 0.802 39.282 38.460 0.033 0.000 1.232 32 Y HN -0.094 nan 8.280 nan 0.000 0.501 33 T N 2.022 116.620 114.554 0.072 0.000 2.817 33 T HA 0.559 4.909 4.350 0.000 0.000 0.293 33 T C -0.176 174.573 174.700 0.082 0.000 0.964 33 T CA -0.984 61.146 62.100 0.051 0.000 1.085 33 T CB 0.223 69.121 68.868 0.051 0.000 0.921 33 T HN 0.402 nan 8.240 nan 0.000 0.502 34 M N 2.586 122.228 119.600 0.069 0.000 2.644 34 M HA 0.621 5.102 4.480 0.000 0.000 0.316 34 M C -0.056 176.307 176.300 0.105 0.000 1.200 34 M CA -0.760 54.577 55.300 0.062 0.000 0.944 34 M CB 1.854 34.484 32.600 0.049 0.000 1.691 34 M HN 0.770 nan 8.290 nan 0.000 0.471 35 S N -0.171 115.541 115.700 0.020 0.000 2.697 35 S HA 0.739 5.209 4.470 0.000 0.000 0.289 35 S C -1.995 172.481 174.600 -0.208 0.000 1.149 35 S CA -0.655 57.605 58.200 0.098 0.000 0.850 35 S CB 1.762 65.164 63.200 0.336 0.000 1.151 35 S HN 0.638 nan 8.310 nan 0.000 0.491 36 W N 0.964 122.243 121.300 -0.034 0.000 2.739 36 W HA 0.694 5.354 4.660 0.000 0.000 0.331 36 W C -1.156 175.259 176.519 -0.174 0.000 1.049 36 W CA -0.471 56.838 57.345 -0.060 0.000 1.234 36 W CB 1.455 30.944 29.460 0.048 0.000 1.404 36 W HN 0.332 nan 8.180 nan 0.000 0.477 37 V N 4.001 123.957 119.914 0.069 0.000 2.680 37 V HA 0.644 4.765 4.120 0.000 0.000 0.309 37 V C -0.305 175.858 176.094 0.114 0.000 1.052 37 V CA -1.274 61.027 62.300 0.002 0.000 0.908 37 V CB 1.993 33.704 31.823 -0.186 0.000 1.001 37 V HN 0.578 nan 8.190 nan 0.000 0.431 38 R N 2.730 123.220 120.500 -0.018 0.000 2.854 38 R HA 0.829 5.169 4.340 0.000 0.000 0.271 38 R C -0.934 175.354 176.300 -0.020 0.000 0.996 38 R CA -0.917 55.034 56.100 -0.248 0.000 0.961 38 R CB 1.990 31.901 30.300 -0.649 0.000 1.182 38 R HN 0.629 nan 8.270 nan 0.000 0.479 39 Q N 1.867 121.647 119.800 -0.034 0.000 2.350 39 Q HA 0.460 4.800 4.340 0.000 0.000 0.255 39 Q C -1.328 174.690 176.000 0.030 0.000 0.951 39 Q CA -0.568 55.281 55.803 0.077 0.000 0.751 39 Q CB 2.002 30.879 28.738 0.232 0.000 1.296 39 Q HN 0.880 nan 8.270 nan 0.000 0.453 40 A N 4.675 127.513 122.820 0.031 0.000 2.425 40 A HA 0.429 4.749 4.320 0.000 0.000 0.242 40 A C -2.251 175.374 177.584 0.068 0.000 1.077 40 A CA -0.990 51.076 52.037 0.048 0.000 0.781 40 A CB -0.222 18.809 19.000 0.052 0.000 1.020 40 A HN 0.611 nan 8.150 nan 0.000 0.494 41 P HA 0.142 nan 4.420 nan 0.000 0.256 41 P C 0.962 178.310 177.300 0.081 0.000 1.173 41 P CA 2.161 65.315 63.100 0.090 0.000 0.768 41 P CB 0.187 31.954 31.700 0.112 0.000 0.758 42 G N 1.541 110.388 108.800 0.078 0.000 2.166 42 G HA2 -0.284 3.677 3.960 0.000 0.000 0.260 42 G HA3 -0.284 3.677 3.960 0.000 0.000 0.260 42 G C 0.348 175.285 174.900 0.061 0.000 0.986 42 G CA 0.487 45.628 45.100 0.068 0.000 0.683 42 G HN 0.471 nan 8.290 nan 0.000 0.527 43 K N -0.459 119.980 120.400 0.065 0.000 2.380 43 K HA 0.786 5.106 4.320 0.000 0.000 0.243 43 K C 1.242 177.883 176.600 0.068 0.000 1.071 43 K CA 0.206 56.530 56.287 0.062 0.000 0.942 43 K CB 0.347 32.883 32.500 0.060 0.000 1.324 43 K HN 0.355 nan 8.250 nan 0.000 0.517 44 G N -0.260 108.582 108.800 0.071 0.000 2.510 44 G HA2 0.466 4.426 3.960 0.000 0.000 0.280 44 G HA3 0.466 4.426 3.960 0.000 0.000 0.280 44 G C -0.848 174.116 174.900 0.106 0.000 1.386 44 G CA -0.659 44.490 45.100 0.081 0.000 1.047 44 G HN 0.301 nan 8.290 nan 0.000 0.527 45 L N -0.127 121.174 121.223 0.129 0.000 2.312 45 L HA 0.487 4.827 4.340 0.000 0.000 0.281 45 L C 0.129 177.107 176.870 0.180 0.000 1.070 45 L CA -0.274 54.673 54.840 0.178 0.000 0.805 45 L CB 1.593 43.788 42.059 0.225 0.000 1.174 45 L HN 0.578 nan 8.230 nan 0.000 0.434 46 E N 2.656 122.957 120.200 0.169 0.000 2.283 46 E HA 0.127 4.477 4.350 0.000 0.000 0.258 46 E C -1.413 175.293 176.600 0.176 0.000 0.893 46 E CA -0.783 55.718 56.400 0.168 0.000 0.798 46 E CB 1.151 30.909 29.700 0.096 0.000 1.242 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 W N 5.380 126.729 121.300 0.082 0.000 2.170 47 W HA 0.194 4.855 4.660 0.000 0.000 0.342 47 W C -0.409 176.171 176.519 0.103 0.000 1.294 47 W CA 0.169 57.544 57.345 0.050 0.000 1.246 47 W CB 1.066 30.612 29.460 0.143 0.000 1.156 47 W HN 0.378 nan 8.180 nan 0.000 0.572 48 V N 3.546 122.845 119.914 -1.026 0.000 3.159 48 V HA 0.488 4.609 4.120 0.000 0.000 0.234 48 V C 0.391 175.855 176.094 -1.050 0.000 1.313 48 V CA 0.691 62.506 62.300 -0.809 0.000 1.271 48 V CB 0.029 31.757 31.823 -0.159 0.000 1.053 48 V HN 0.788 nan 8.190 nan 0.000 0.476 49 A N -0.754 121.492 122.820 -0.957 0.000 2.608 49 A HA 0.773 5.093 4.320 0.000 0.000 0.292 49 A C -1.956 175.737 177.584 0.182 0.000 1.066 49 A CA -0.175 51.644 52.037 -0.363 0.000 0.676 49 A CB 2.129 21.145 19.000 0.026 0.000 1.277 49 A HN 0.371 nan 8.150 nan 0.000 0.413 50 V N 1.622 121.732 119.914 0.327 0.000 3.012 50 V HA 0.817 4.937 4.120 0.000 0.000 0.307 50 V C -1.641 174.582 176.094 0.214 0.000 1.166 50 V CA -0.495 62.050 62.300 0.409 0.000 0.974 50 V CB 1.879 34.056 31.823 0.590 0.000 1.040 50 V HN 1.206 nan 8.190 nan 0.000 0.428 51 I N 4.979 125.660 120.570 0.185 0.000 2.534 51 I HA 0.640 4.810 4.170 0.000 0.000 0.288 51 I C 0.252 176.434 176.117 0.108 0.000 1.077 51 I CA -0.064 61.307 61.300 0.118 0.000 1.051 51 I CB 2.252 40.320 38.000 0.113 0.000 1.234 51 I HN 0.885 nan 8.210 nan 0.000 0.425 52 S N 4.518 120.289 115.700 0.118 0.000 2.655 52 S HA 0.369 4.839 4.470 0.000 0.000 0.265 52 S C 1.253 175.884 174.600 0.053 0.000 1.240 52 S CA 0.031 58.292 58.200 0.102 0.000 0.986 52 S CB 1.353 64.651 63.200 0.164 0.000 0.985 52 S HN 0.841 nan 8.310 nan 0.000 0.562 53 G N -0.021 108.790 108.800 0.019 0.000 2.432 53 G HA2 0.060 4.020 3.960 0.000 0.000 0.219 53 G HA3 0.060 4.020 3.960 0.000 0.000 0.219 53 G C 1.221 176.136 174.900 0.025 0.000 1.135 53 G CA 0.427 45.516 45.100 -0.019 0.000 0.767 53 G HN 1.017 nan 8.290 nan 0.000 0.550 54 G N -0.408 108.456 108.800 0.108 0.000 2.679 54 G HA2 0.338 4.298 3.960 0.000 0.000 0.212 54 G HA3 0.338 4.298 3.960 0.000 0.000 0.212 54 G C 1.289 176.170 174.900 -0.031 0.000 1.137 54 G CA 0.594 45.781 45.100 0.145 0.000 0.787 54 G HN 1.434 nan 8.290 nan 0.000 0.534 55 G N -0.844 107.951 108.800 -0.007 0.000 2.157 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 55 G C 0.108 174.899 174.900 -0.182 0.000 0.979 55 G CA 0.203 45.243 45.100 -0.100 0.000 0.650 55 G HN 0.728 nan 8.290 nan 0.000 0.529 56 H N 1.194 120.228 119.070 -0.059 0.000 2.652 56 H HA 0.567 5.123 4.556 0.000 0.000 0.349 56 H C 0.889 176.067 175.328 -0.250 0.000 1.099 56 H CA 0.915 56.865 56.048 -0.163 0.000 1.417 56 H CB 1.107 30.776 29.762 -0.154 0.000 1.457 56 H HN 0.396 nan 8.280 nan 0.000 0.568 57 T N 0.066 114.435 114.554 -0.309 0.000 2.887 57 T HA 0.644 4.994 4.350 0.000 0.000 0.288 57 T C -1.139 173.188 174.700 -0.621 0.000 1.021 57 T CA -0.913 60.977 62.100 -0.350 0.000 1.000 57 T CB 1.179 69.936 68.868 -0.186 0.000 1.034 57 T HN 0.434 nan 8.240 nan 0.000 0.467 58 Y N -0.042 120.156 120.300 -0.170 0.000 2.534 58 Y HA 0.664 5.215 4.550 0.000 0.000 0.345 58 Y C -1.022 174.742 175.900 -0.226 0.000 1.031 58 Y CA -1.283 56.807 58.100 -0.016 0.000 1.022 58 Y CB 1.908 40.487 38.460 0.198 0.000 1.292 58 Y HN 0.746 nan 8.280 nan 0.000 0.459 59 Y N 0.913 121.455 120.300 0.402 0.000 2.634 59 Y HA 0.614 5.164 4.550 0.000 0.000 0.340 59 Y C -0.889 175.082 175.900 0.118 0.000 1.058 59 Y CA -1.346 56.824 58.100 0.116 0.000 1.081 59 Y CB 1.504 39.988 38.460 0.040 0.000 1.295 59 Y HN 0.493 nan 8.280 nan 0.000 0.487 60 L N 1.542 122.792 121.223 0.046 0.000 2.326 60 L HA 0.348 4.688 4.340 0.000 0.000 0.278 60 L C 0.800 177.715 176.870 0.074 0.000 1.092 60 L CA 0.007 54.902 54.840 0.092 0.000 0.810 60 L CB 0.583 42.602 42.059 -0.066 0.000 1.153 60 L HN 0.646 nan 8.230 nan 0.000 0.439 61 D N 1.205 121.666 120.400 0.101 0.000 2.154 61 D HA -0.256 4.384 4.640 0.000 0.000 0.190 61 D C 1.978 178.262 176.300 -0.028 0.000 1.003 61 D CA 2.176 56.205 54.000 0.049 0.000 0.849 61 D CB -0.045 40.789 40.800 0.056 0.000 0.942 61 D HN 0.833 nan 8.370 nan 0.000 0.446 62 S N -0.299 115.371 115.700 -0.050 0.000 2.465 62 S HA -0.133 4.337 4.470 0.000 0.000 0.241 62 S C 1.898 176.351 174.600 -0.245 0.000 1.000 62 S CA 1.364 59.498 58.200 -0.110 0.000 0.964 62 S CB -0.297 62.853 63.200 -0.084 0.000 0.763 62 S HN 0.299 nan 8.310 nan 0.000 0.512 63 V N -2.479 117.246 119.914 -0.316 0.000 3.502 63 V HA 0.397 4.518 4.120 0.000 0.000 0.288 63 V C 0.385 176.224 176.094 -0.426 0.000 1.461 63 V CA -0.380 61.558 62.300 -0.605 0.000 1.029 63 V CB -0.470 30.735 31.823 -1.030 0.000 0.843 63 V HN 0.356 nan 8.190 nan 0.000 0.438 64 E N 1.214 121.268 120.200 -0.244 0.000 2.417 64 E HA 0.390 4.740 4.350 0.000 0.000 0.261 64 E C 1.332 177.790 176.600 -0.236 0.000 1.000 64 E CA 1.152 57.390 56.400 -0.270 0.000 0.919 64 E CB 0.369 30.039 29.700 -0.049 0.000 0.955 64 E HN 0.767 nan 8.360 nan 0.000 0.455 65 G N 4.488 113.118 108.800 -0.283 0.000 2.258 65 G HA2 -0.303 3.657 3.960 0.000 0.000 0.233 65 G HA3 -0.303 3.657 3.960 0.000 0.000 0.233 65 G C 1.118 175.939 174.900 -0.130 0.000 1.006 65 G CA 0.439 45.441 45.100 -0.165 0.000 0.620 65 G HN 0.612 nan 8.290 nan 0.000 0.511 66 R N -1.224 119.187 120.500 -0.148 0.000 2.140 66 R HA 0.468 4.809 4.340 0.000 0.000 0.200 66 R C 0.319 176.745 176.300 0.211 0.000 1.069 66 R CA 0.300 56.397 56.100 -0.005 0.000 1.088 66 R CB 0.160 30.427 30.300 -0.055 0.000 1.012 66 R HN 0.205 nan 8.270 nan 0.000 0.500 67 F N 0.134 119.954 119.950 -0.216 0.000 2.432 67 F HA 0.442 4.969 4.527 0.000 0.000 0.329 67 F C -0.041 175.623 175.800 -0.227 0.000 1.076 67 F CA -1.087 56.804 58.000 -0.181 0.000 1.018 67 F CB 1.915 40.855 39.000 -0.101 0.000 1.201 67 F HN -0.260 nan 8.300 nan 0.000 0.489 68 T N 3.888 118.512 114.554 0.118 0.000 2.949 68 T HA 0.430 4.780 4.350 0.000 0.000 0.300 68 T C -0.549 174.304 174.700 0.255 0.000 0.988 68 T CA -0.368 61.838 62.100 0.176 0.000 0.993 68 T CB 1.305 70.214 68.868 0.069 0.000 0.984 68 T HN 0.498 nan 8.240 nan 0.000 0.442 69 I N 3.829 124.656 120.570 0.428 0.000 2.396 69 I HA 0.655 4.825 4.170 0.000 0.000 0.292 69 I C -0.017 176.267 176.117 0.279 0.000 0.999 69 I CA 0.129 61.625 61.300 0.326 0.000 1.310 69 I CB 0.645 38.840 38.000 0.324 0.000 1.404 69 I HN 0.791 nan 8.210 nan 0.000 0.496 70 S N 6.714 122.602 115.700 0.315 0.000 2.671 70 S HA 0.782 5.252 4.470 0.000 0.000 0.277 70 S C -0.857 173.966 174.600 0.370 0.000 1.165 70 S CA -1.063 57.307 58.200 0.283 0.000 0.822 70 S CB 2.077 65.412 63.200 0.225 0.000 1.150 70 S HN 0.891 nan 8.310 nan 0.000 0.479 71 R N -0.478 120.215 120.500 0.322 0.000 2.774 71 R HA 0.766 5.106 4.340 0.000 0.000 0.272 71 R C -2.295 174.202 176.300 0.329 0.000 1.000 71 R CA -0.670 55.644 56.100 0.356 0.000 0.906 71 R CB 1.609 32.093 30.300 0.307 0.000 1.227 71 R HN 0.565 nan 8.270 nan 0.000 0.468 72 D N 0.861 121.460 120.400 0.331 0.000 2.346 72 D HA 0.237 4.877 4.640 0.000 0.000 0.255 72 D C -0.582 175.853 176.300 0.224 0.000 1.276 72 D CA -0.504 53.648 54.000 0.253 0.000 0.941 72 D CB 0.805 41.775 40.800 0.283 0.000 1.199 72 D HN 0.776 nan 8.370 nan 0.000 0.537 73 N N 0.358 119.215 118.700 0.260 0.000 2.348 73 N HA -0.181 4.559 4.740 0.000 0.000 0.185 73 N C 1.681 177.278 175.510 0.144 0.000 1.019 73 N CA 1.189 54.410 53.050 0.285 0.000 0.880 73 N CB 0.287 38.897 38.487 0.204 0.000 0.965 73 N HN 0.357 nan 8.380 nan 0.000 0.437 74 S N 0.420 116.174 115.700 0.091 0.000 2.461 74 S HA 0.027 4.497 4.470 0.000 0.000 0.228 74 S C 1.351 175.954 174.600 0.006 0.000 1.005 74 S CA 0.605 58.832 58.200 0.045 0.000 0.942 74 S CB 0.156 63.381 63.200 0.043 0.000 0.776 74 S HN 0.214 nan 8.310 nan 0.000 0.514 75 K N 0.855 121.248 120.400 -0.011 0.000 2.387 75 K HA 0.275 4.595 4.320 0.000 0.000 0.203 75 K C -0.404 176.071 176.600 -0.210 0.000 1.030 75 K CA -0.237 56.006 56.287 -0.073 0.000 1.099 75 K CB 0.166 32.648 32.500 -0.029 0.000 0.863 75 K HN 0.151 nan 8.250 nan 0.000 0.529 76 N N 2.145 120.683 118.700 -0.270 0.000 2.708 76 N HA -0.140 4.600 4.740 0.000 0.000 0.251 76 N C -1.013 173.877 175.510 -1.033 0.000 1.017 76 N CA 1.279 53.882 53.050 -0.745 0.000 0.742 76 N CB -1.058 37.090 38.487 -0.565 0.000 0.943 76 N HN 0.173 nan 8.380 nan 0.000 0.539 77 T N 0.512 114.651 114.554 -0.691 0.000 2.863 77 T HA 0.618 4.969 4.350 0.000 0.000 0.285 77 T C 0.027 174.480 174.700 -0.412 0.000 1.009 77 T CA -0.623 61.126 62.100 -0.585 0.000 0.989 77 T CB 2.535 71.105 68.868 -0.496 0.000 1.004 77 T HN 0.159 nan 8.240 nan 0.000 0.455 78 L N 2.778 123.802 121.223 -0.332 0.000 2.334 78 L HA 0.740 5.080 4.340 0.000 0.000 0.273 78 L C -1.784 175.058 176.870 -0.046 0.000 1.013 78 L CA -0.531 54.313 54.840 0.007 0.000 0.816 78 L CB 1.028 43.164 42.059 0.128 0.000 1.278 78 L HN 0.625 nan 8.230 nan 0.000 0.431 79 Y N 3.919 124.467 120.300 0.413 0.000 2.576 79 Y HA 0.712 5.263 4.550 0.000 0.000 0.346 79 Y C -1.037 174.973 175.900 0.185 0.000 1.018 79 Y CA -0.867 57.407 58.100 0.288 0.000 1.050 79 Y CB 2.020 40.552 38.460 0.120 0.000 1.280 79 Y HN 0.472 nan 8.280 nan 0.000 0.474 80 L N 2.715 123.910 121.223 -0.046 0.000 2.457 80 L HA 0.470 4.810 4.340 0.000 0.000 0.266 80 L C -1.207 175.433 176.870 -0.385 0.000 0.979 80 L CA -0.610 53.962 54.840 -0.446 0.000 0.857 80 L CB 1.423 42.679 42.059 -1.339 0.000 1.213 80 L HN 0.654 nan 8.230 nan 0.000 0.418 81 Q N 4.960 124.624 119.800 -0.227 0.000 2.294 81 Q HA 0.599 4.939 4.340 0.000 0.000 0.257 81 Q C -1.374 174.418 176.000 -0.346 0.000 0.955 81 Q CA 0.340 56.000 55.803 -0.239 0.000 0.936 81 Q CB 1.004 29.664 28.738 -0.130 0.000 1.188 81 Q HN 0.663 nan 8.270 nan 0.000 0.420 82 M N 4.168 123.484 119.600 -0.473 0.000 2.167 82 M HA 0.494 4.974 4.480 0.000 0.000 0.333 82 M C -0.807 175.349 176.300 -0.240 0.000 1.030 82 M CA -0.738 54.194 55.300 -0.612 0.000 0.963 82 M CB 1.508 33.456 32.600 -1.086 0.000 1.589 82 M HN 0.503 nan 8.290 nan 0.000 0.431 83 N N 0.468 119.149 118.700 -0.032 0.000 2.402 83 N HA 0.426 5.166 4.740 0.000 0.000 0.294 83 N C -0.339 175.210 175.510 0.065 0.000 1.203 83 N CA -0.474 52.575 53.050 -0.001 0.000 0.838 83 N CB 1.844 40.327 38.487 -0.008 0.000 1.306 83 N HN 0.685 nan 8.380 nan 0.000 0.510 84 S N -0.323 115.393 115.700 0.027 0.000 3.559 84 S HA -0.182 4.288 4.470 0.000 0.000 0.369 84 S C 0.288 174.927 174.600 0.066 0.000 0.987 84 S CA 0.162 58.382 58.200 0.034 0.000 1.187 84 S CB -1.684 61.530 63.200 0.024 0.000 0.914 84 S HN 0.397 nan 8.310 nan 0.000 0.480 85 L N 0.969 122.232 121.223 0.065 0.000 2.514 85 L HA 0.132 4.472 4.340 0.000 0.000 0.280 85 L C 1.255 178.169 176.870 0.072 0.000 1.223 85 L CA 0.694 55.588 54.840 0.091 0.000 0.864 85 L CB 0.222 42.302 42.059 0.035 0.000 1.118 85 L HN 0.330 nan 8.230 nan 0.000 0.494 86 R N 1.476 122.031 120.500 0.090 0.000 2.873 86 R HA 0.461 4.801 4.340 0.000 0.000 0.264 86 R C 0.704 177.049 176.300 0.076 0.000 1.026 86 R CA -0.371 55.768 56.100 0.065 0.000 1.002 86 R CB 1.521 31.851 30.300 0.050 0.000 1.174 86 R HN 0.726 nan 8.270 nan 0.000 0.488 87 A N 1.306 124.163 122.820 0.061 0.000 1.978 87 A HA -0.200 4.120 4.320 0.000 0.000 0.220 87 A C 1.451 179.085 177.584 0.082 0.000 1.170 87 A CA 1.714 53.793 52.037 0.070 0.000 0.636 87 A CB -0.331 18.699 19.000 0.051 0.000 0.810 87 A HN 0.776 nan 8.150 nan 0.000 0.448 88 E N 0.656 120.900 120.200 0.073 0.000 2.338 88 E HA -0.110 4.241 4.350 0.000 0.000 0.197 88 E C 0.860 177.525 176.600 0.107 0.000 1.007 88 E CA 1.049 57.493 56.400 0.074 0.000 0.849 88 E CB -0.142 29.588 29.700 0.050 0.000 0.774 88 E HN 0.569 nan 8.360 nan 0.000 0.506 89 D N 0.418 120.908 120.400 0.149 0.000 2.363 89 D HA -0.027 4.613 4.640 0.000 0.000 0.226 89 D C -0.048 176.419 176.300 0.278 0.000 1.020 89 D CA 0.473 54.625 54.000 0.254 0.000 0.892 89 D CB -0.037 40.957 40.800 0.323 0.000 0.900 89 D HN 0.059 nan 8.370 nan 0.000 0.531 90 T N 1.510 116.176 114.554 0.186 0.000 2.867 90 T HA 0.398 4.748 4.350 0.000 0.000 0.297 90 T C 0.286 175.088 174.700 0.170 0.000 0.989 90 T CA 0.103 62.309 62.100 0.178 0.000 1.159 90 T CB 0.853 69.804 68.868 0.139 0.000 0.928 90 T HN 0.197 nan 8.240 nan 0.000 0.538 91 A N 3.093 126.037 122.820 0.207 0.000 2.441 91 A HA 0.528 4.848 4.320 0.000 0.000 0.295 91 A C -1.196 176.456 177.584 0.113 0.000 0.992 91 A CA -0.832 51.259 52.037 0.091 0.000 0.603 91 A CB 0.530 19.483 19.000 -0.078 0.000 1.385 91 A HN 0.557 nan 8.150 nan 0.000 0.470 92 V N 1.086 120.977 119.914 -0.039 0.000 2.432 92 V HA 0.452 4.572 4.120 0.000 0.000 0.275 92 V C -1.081 174.845 176.094 -0.281 0.000 1.043 92 V CA 0.082 62.301 62.300 -0.134 0.000 0.925 92 V CB 0.652 32.301 31.823 -0.291 0.000 0.985 92 V HN 0.633 nan 8.190 nan 0.000 0.466 93 Y N 4.558 124.716 120.300 -0.236 0.000 2.331 93 Y HA 0.573 5.123 4.550 0.000 0.000 0.338 93 Y C -0.300 175.594 175.900 -0.010 0.000 0.992 93 Y CA -0.767 57.307 58.100 -0.043 0.000 1.121 93 Y CB 1.149 39.639 38.460 0.050 0.000 1.184 93 Y HN 0.523 nan 8.280 nan 0.000 0.469 94 Y N 1.682 122.204 120.300 0.370 0.000 2.360 94 Y HA 0.459 5.010 4.550 0.000 0.000 0.337 94 Y C 0.178 176.040 175.900 -0.063 0.000 1.039 94 Y CA -1.196 57.031 58.100 0.211 0.000 1.109 94 Y CB 1.334 39.962 38.460 0.279 0.000 1.201 94 Y HN 0.650 nan 8.280 nan 0.000 0.458 95 C N 3.464 122.636 119.300 -0.213 0.000 2.365 95 C HA 0.883 5.344 4.460 0.000 0.000 0.351 95 C C 0.054 174.747 174.990 -0.496 0.000 1.240 95 C CA 0.018 58.558 59.018 -0.796 0.000 2.062 95 C CB -0.682 26.525 27.740 -0.889 0.000 2.387 95 C HN 0.961 nan 8.230 nan 0.000 0.537 96 T N 3.225 117.451 114.554 -0.547 0.000 2.903 96 T HA 0.507 4.857 4.350 0.000 0.000 0.299 96 T C -0.908 173.631 174.700 -0.268 0.000 1.093 96 T CA -0.701 61.092 62.100 -0.512 0.000 1.002 96 T CB 1.196 69.559 68.868 -0.841 0.000 1.127 96 T HN 0.990 nan 8.240 nan 0.000 0.488 97 R N 0.644 121.002 120.500 -0.235 0.000 2.312 97 R HA 0.641 4.981 4.340 0.000 0.000 0.311 97 R C 0.387 176.636 176.300 -0.085 0.000 1.004 97 R CA -0.436 55.564 56.100 -0.167 0.000 0.902 97 R CB 0.827 30.887 30.300 -0.400 0.000 1.073 97 R HN 0.968 nan 8.270 nan 0.000 0.457 98 G N 2.787 111.607 108.800 0.034 0.000 2.437 98 G HA2 0.366 4.326 3.960 0.000 0.000 0.319 98 G HA3 0.366 4.326 3.960 0.000 0.000 0.319 98 G C -1.468 173.505 174.900 0.123 0.000 1.158 98 G CA -0.581 44.551 45.100 0.053 0.000 0.899 98 G HN 0.563 nan 8.290 nan 0.000 0.502 99 F N 0.552 120.470 119.950 -0.053 0.000 2.523 99 F HA 0.591 5.118 4.527 0.000 0.000 0.329 99 F C 1.081 176.882 175.800 0.002 0.000 1.061 99 F CA 0.774 58.790 58.000 0.027 0.000 0.967 99 F CB 1.660 40.754 39.000 0.156 0.000 1.218 99 F HN 1.138 nan 8.300 nan 0.000 0.480 100 G N 3.556 111.704 108.800 -1.085 0.000 2.660 100 G HA2 -0.380 3.581 3.960 0.000 0.000 0.321 100 G HA3 -0.380 3.581 3.960 0.000 0.000 0.321 100 G C 0.470 175.162 174.900 -0.347 0.000 1.246 100 G CA 0.694 45.337 45.100 -0.760 0.000 1.000 100 G HN 0.709 nan 8.290 nan 0.000 0.550 101 D N 2.579 122.833 120.400 -0.244 0.000 2.336 101 D HA 0.339 4.979 4.640 0.000 0.000 0.229 101 D C 1.884 178.115 176.300 -0.116 0.000 1.061 101 D CA 1.834 55.736 54.000 -0.163 0.000 0.875 101 D CB -0.263 40.444 40.800 -0.155 0.000 0.904 101 D HN 1.639 nan 8.370 nan 0.000 0.525 102 G N 0.313 109.046 108.800 -0.110 0.000 2.213 102 G HA2 -0.257 3.704 3.960 0.000 0.000 0.226 102 G HA3 -0.257 3.704 3.960 0.000 0.000 0.226 102 G C 1.293 176.109 174.900 -0.141 0.000 0.992 102 G CA 0.111 45.180 45.100 -0.051 0.000 0.632 102 G HN 0.453 nan 8.290 nan 0.000 0.511 103 G N -0.432 108.230 108.800 -0.230 0.000 2.679 103 G HA2 0.278 4.238 3.960 0.000 0.000 0.212 103 G HA3 0.278 4.238 3.960 0.000 0.000 0.212 103 G C 0.457 174.970 174.900 -0.644 0.000 1.137 103 G CA 1.011 45.857 45.100 -0.423 0.000 0.787 103 G HN 0.966 nan 8.290 nan 0.000 0.534 104 Y N 0.505 120.483 120.300 -0.536 0.000 2.334 104 Y HA 0.543 5.093 4.550 0.000 0.000 0.336 104 Y C -0.946 174.719 175.900 -0.393 0.000 0.960 104 Y CA -2.003 55.830 58.100 -0.446 0.000 1.164 104 Y CB 0.786 39.214 38.460 -0.053 0.000 1.155 104 Y HN -0.074 nan 8.280 nan 0.000 0.478 105 F N 5.928 125.760 119.950 -0.195 0.000 2.509 105 F HA 0.108 4.636 4.527 0.000 0.000 0.350 105 F C 1.278 176.769 175.800 -0.514 0.000 1.220 105 F CA -0.581 57.202 58.000 -0.362 0.000 1.151 105 F CB -0.130 38.690 39.000 -0.300 0.000 1.379 105 F HN 0.670 nan 8.300 nan 0.000 0.610 106 D N 1.496 121.558 120.400 -0.563 0.000 2.104 106 D HA -0.107 4.533 4.640 0.000 0.000 0.194 106 D C 0.292 176.494 176.300 -0.162 0.000 0.994 106 D CA 1.360 55.068 54.000 -0.487 0.000 0.830 106 D CB 0.479 41.083 40.800 -0.327 0.000 0.959 106 D HN 0.157 nan 8.370 nan 0.000 0.452 107 V N -0.325 119.506 119.914 -0.138 0.000 2.925 107 V HA 0.420 4.540 4.120 0.000 0.000 0.311 107 V C -1.181 174.909 176.094 -0.008 0.000 1.104 107 V CA -0.931 61.359 62.300 -0.017 0.000 0.954 107 V CB 2.275 34.002 31.823 -0.161 0.000 1.022 107 V HN 0.027 nan 8.190 nan 0.000 0.427 108 W N 0.993 122.238 121.300 -0.093 0.000 2.962 108 W HA 0.806 5.466 4.660 0.000 0.000 0.341 108 W C 0.455 176.960 176.519 -0.023 0.000 1.155 108 W CA -0.515 56.785 57.345 -0.075 0.000 1.165 108 W CB 1.853 31.227 29.460 -0.143 0.000 1.435 108 W HN 0.817 nan 8.180 nan 0.000 0.546 109 G N -0.134 108.834 108.800 0.280 0.000 2.642 109 G HA2 0.307 4.267 3.960 0.000 0.000 0.291 109 G HA3 0.307 4.267 3.960 0.000 0.000 0.291 109 G C -0.004 175.085 174.900 0.315 0.000 1.345 109 G CA -0.502 44.727 45.100 0.215 0.000 1.043 109 G HN 0.539 nan 8.290 nan 0.000 0.528 110 Q N -0.741 119.204 119.800 0.242 0.000 2.432 110 Q HA 0.268 4.608 4.340 0.000 0.000 0.205 110 Q C 1.145 177.351 176.000 0.343 0.000 0.945 110 Q CA 0.581 56.540 55.803 0.260 0.000 0.924 110 Q CB 0.228 29.052 28.738 0.143 0.000 1.016 110 Q HN 1.004 nan 8.270 nan 0.000 0.503 111 G N 0.664 109.636 108.800 0.287 0.000 2.712 111 G HA2 -0.196 3.764 3.960 0.000 0.000 0.686 111 G HA3 -0.196 3.764 3.960 0.000 0.000 0.686 111 G C -0.731 174.177 174.900 0.015 0.000 1.321 111 G CA -0.278 44.842 45.100 0.033 0.000 0.813 111 G HN 0.063 nan 8.290 nan 0.000 0.599 112 T N 0.899 115.457 114.554 0.008 0.000 2.841 112 T HA 0.602 4.952 4.350 0.000 0.000 0.283 112 T C 0.177 174.886 174.700 0.015 0.000 1.000 112 T CA -0.667 61.448 62.100 0.025 0.000 0.977 112 T CB 1.065 69.965 68.868 0.053 0.000 0.979 112 T HN 0.875 nan 8.240 nan 0.000 0.446 113 L N 6.011 127.233 121.223 -0.003 0.000 2.283 113 L HA 0.494 4.834 4.340 0.000 0.000 0.287 113 L C -0.741 176.129 176.870 0.000 0.000 1.073 113 L CA -0.461 54.383 54.840 0.007 0.000 0.822 113 L CB 0.815 42.864 42.059 -0.018 0.000 1.186 113 L HN 0.461 nan 8.230 nan 0.000 0.436 114 V N 4.227 124.172 119.914 0.052 0.000 2.350 114 V HA 0.315 4.435 4.120 0.000 0.000 0.276 114 V C 0.188 176.314 176.094 0.053 0.000 1.028 114 V CA -0.340 61.957 62.300 -0.006 0.000 0.860 114 V CB 1.768 33.520 31.823 -0.118 0.000 0.990 114 V HN 0.730 nan 8.190 nan 0.000 0.453 115 T N 4.871 119.437 114.554 0.021 0.000 2.770 115 T HA 0.501 4.851 4.350 0.000 0.000 0.283 115 T C -0.349 174.400 174.700 0.080 0.000 0.988 115 T CA -0.361 61.777 62.100 0.063 0.000 0.957 115 T CB 1.491 70.368 68.868 0.015 0.000 0.930 115 T HN 0.295 nan 8.240 nan 0.000 0.443 116 V N 3.445 123.425 119.914 0.111 0.000 2.313 116 V HA 0.760 4.880 4.120 0.000 0.000 0.278 116 V C 0.040 176.211 176.094 0.128 0.000 1.017 116 V CA -0.338 62.021 62.300 0.099 0.000 0.823 116 V CB 0.973 32.846 31.823 0.083 0.000 1.010 116 V HN 0.946 nan 8.190 nan 0.000 0.443 117 S N 3.064 118.851 115.700 0.145 0.000 2.611 117 S HA 0.442 4.912 4.470 0.000 0.000 0.268 117 S C 0.554 175.210 174.600 0.092 0.000 1.156 117 S CA -0.011 58.271 58.200 0.136 0.000 0.817 117 S CB 2.266 65.618 63.200 0.253 0.000 1.122 117 S HN 0.446 nan 8.310 nan 0.000 0.466 118 S N 1.006 116.717 115.700 0.019 0.000 2.503 118 S HA 0.400 4.870 4.470 0.000 0.000 0.217 118 S C 0.906 175.477 174.600 -0.047 0.000 0.999 118 S CA 0.335 58.532 58.200 -0.005 0.000 0.914 118 S CB -0.139 63.046 63.200 -0.025 0.000 0.782 118 S HN 1.043 nan 8.310 nan 0.000 0.520 119 A N 2.375 125.095 122.820 -0.167 0.000 2.561 119 A HA 0.147 4.467 4.320 0.000 0.000 0.234 119 A C 0.375 177.886 177.584 -0.122 0.000 1.055 119 A CA 0.307 52.124 52.037 -0.366 0.000 0.756 119 A CB 0.023 18.362 19.000 -1.103 0.000 0.986 119 A HN 0.365 nan 8.150 nan 0.000 0.505 120 K N 1.515 121.875 120.400 -0.066 0.000 2.174 120 K HA 0.269 4.589 4.320 0.000 0.000 0.275 120 K C -0.268 176.481 176.600 0.248 0.000 1.015 120 K CA -0.281 56.062 56.287 0.093 0.000 0.933 120 K CB 0.546 33.074 32.500 0.045 0.000 1.025 120 K HN 0.668 nan 8.250 nan 0.000 0.463 121 T N 3.281 118.008 114.554 0.289 0.000 2.822 121 T HA 0.020 4.370 4.350 0.000 0.000 0.288 121 T C -0.597 174.264 174.700 0.269 0.000 0.991 121 T CA 0.511 62.807 62.100 0.328 0.000 1.176 121 T CB 0.173 69.163 68.868 0.205 0.000 0.951 121 T HN 0.542 nan 8.240 nan 0.000 0.526 122 T N 7.012 121.757 114.554 0.319 0.000 2.886 122 T HA 0.483 4.833 4.350 0.000 0.000 0.292 122 T C -2.578 172.205 174.700 0.138 0.000 1.012 122 T CA -1.306 60.914 62.100 0.200 0.000 0.982 122 T CB 2.128 71.089 68.868 0.154 0.000 1.018 122 T HN 0.300 nan 8.240 nan 0.000 0.451 123 P HA 0.319 nan 4.420 nan 0.000 0.274 123 P C -2.760 174.501 177.300 -0.065 0.000 1.231 123 P CA -1.667 61.437 63.100 0.007 0.000 0.790 123 P CB 0.081 31.819 31.700 0.063 0.000 0.951 124 P HA 0.168 nan 4.420 nan 0.000 0.279 124 P C -0.622 176.601 177.300 -0.129 0.000 1.252 124 P CA -0.304 62.734 63.100 -0.103 0.000 0.811 124 P CB 0.743 32.292 31.700 -0.251 0.000 1.035 125 S N 0.549 116.147 115.700 -0.170 0.000 2.456 125 S HA 0.358 4.828 4.470 0.000 0.000 0.316 125 S C -0.151 174.089 174.600 -0.600 0.000 1.089 125 S CA -0.582 57.398 58.200 -0.366 0.000 1.101 125 S CB 0.650 63.644 63.200 -0.343 0.000 0.995 125 S HN 0.180 nan 8.310 nan 0.000 0.468 126 V N 5.004 124.590 119.914 -0.547 0.000 2.370 126 V HA 0.409 4.529 4.120 0.000 0.000 0.279 126 V C -1.100 174.726 176.094 -0.446 0.000 1.029 126 V CA -0.582 61.464 62.300 -0.424 0.000 0.870 126 V CB 0.154 31.835 31.823 -0.236 0.000 0.984 126 V HN 0.819 nan 8.190 nan 0.000 0.451 127 Y N 6.321 126.629 120.300 0.012 0.000 2.352 127 Y HA 0.504 5.054 4.550 0.000 0.000 0.339 127 Y C -2.063 173.859 175.900 0.036 0.000 0.992 127 Y CA -2.830 55.285 58.100 0.026 0.000 1.100 127 Y CB 2.264 40.743 38.460 0.032 0.000 1.192 127 Y HN 0.434 nan 8.280 nan 0.000 0.458 128 P HA 0.192 nan 4.420 nan 0.000 0.274 128 P C -1.015 176.375 177.300 0.151 0.000 1.231 128 P CA -0.150 63.043 63.100 0.156 0.000 0.790 128 P CB 1.643 33.430 31.700 0.145 0.000 0.951 129 L N 1.800 123.103 121.223 0.133 0.000 2.388 129 L HA 0.622 4.962 4.340 0.000 0.000 0.267 129 L C 0.124 177.012 176.870 0.031 0.000 0.995 129 L CA -0.596 54.297 54.840 0.089 0.000 0.864 129 L CB 1.492 43.608 42.059 0.095 0.000 1.216 129 L HN 0.404 nan 8.230 nan 0.000 0.430 130 A N 4.326 127.174 122.820 0.045 0.000 2.380 130 A HA 0.994 5.314 4.320 0.000 0.000 0.315 130 A C -2.208 175.409 177.584 0.056 0.000 1.101 130 A CA -0.983 51.072 52.037 0.029 0.000 0.771 130 A CB 0.932 20.040 19.000 0.180 0.000 1.287 130 A HN 0.538 nan 8.150 nan 0.000 0.436 140 M N 2.615 122.221 119.600 0.011 0.000 2.464 140 M HA 0.631 5.111 4.480 0.000 0.000 0.308 140 M C -1.170 175.128 176.300 -0.002 0.000 1.127 140 M CA -0.464 54.836 55.300 -0.001 0.000 0.913 140 M CB 1.714 34.305 32.600 -0.016 0.000 1.689 140 M HN 0.153 nan 8.290 nan 0.000 0.445 141 V N 1.534 121.439 119.914 -0.015 0.000 2.715 141 V HA 0.621 4.741 4.120 0.000 0.000 0.310 141 V C -0.125 175.894 176.094 -0.125 0.000 1.054 141 V CA -0.503 61.776 62.300 -0.035 0.000 0.928 141 V CB 2.423 34.262 31.823 0.027 0.000 1.007 141 V HN 0.891 nan 8.190 nan 0.000 0.437 142 T N 5.524 119.994 114.554 -0.140 0.000 2.779 142 T HA 0.666 5.017 4.350 0.000 0.000 0.280 142 T C -0.813 173.733 174.700 -0.256 0.000 0.987 142 T CA -0.324 61.665 62.100 -0.185 0.000 0.966 142 T CB 1.044 69.854 68.868 -0.097 0.000 0.933 142 T HN 0.168 nan 8.240 nan 0.000 0.442 143 L N 2.136 123.139 121.223 -0.366 0.000 2.286 143 L HA 0.997 5.337 4.340 0.000 0.000 0.265 143 L C 0.738 177.486 176.870 -0.203 0.000 1.012 143 L CA -0.423 54.192 54.840 -0.375 0.000 0.818 143 L CB 1.546 43.244 42.059 -0.603 0.000 1.337 143 L HN 0.878 nan 8.230 nan 0.000 0.438 144 G N -0.956 107.865 108.800 0.036 0.000 2.550 144 G HA2 0.596 4.556 3.960 0.000 0.000 0.293 144 G HA3 0.596 4.556 3.960 0.000 0.000 0.293 144 G C -1.810 173.309 174.900 0.365 0.000 1.402 144 G CA -0.096 45.178 45.100 0.290 0.000 0.784 144 G HN 0.945 nan 8.290 nan 0.000 0.482 145 C N -1.126 118.367 119.300 0.321 0.000 2.891 145 C HA 0.758 5.218 4.460 0.000 0.000 0.342 145 C C -0.931 174.145 174.990 0.142 0.000 1.126 145 C CA -1.088 58.035 59.018 0.174 0.000 1.322 145 C CB 0.511 28.270 27.740 0.032 0.000 1.763 145 C HN 0.991 nan 8.230 nan 0.000 0.491 146 L N 3.803 125.115 121.223 0.148 0.000 2.265 146 L HA 0.680 5.020 4.340 0.000 0.000 0.288 146 L C -0.239 176.682 176.870 0.085 0.000 1.058 146 L CA -0.153 54.782 54.840 0.158 0.000 0.809 146 L CB 1.242 43.444 42.059 0.239 0.000 1.179 146 L HN 0.715 nan 8.230 nan 0.000 0.429 147 V N 6.139 126.098 119.914 0.075 0.000 2.288 147 V HA 0.383 4.504 4.120 0.000 0.000 0.266 147 V C 0.178 176.364 176.094 0.153 0.000 1.048 147 V CA -0.618 61.694 62.300 0.019 0.000 0.842 147 V CB 0.433 32.235 31.823 -0.034 0.000 1.064 147 V HN 0.747 nan 8.190 nan 0.000 0.472 148 K N 2.991 123.457 120.400 0.109 0.000 2.203 148 K HA 0.635 4.955 4.320 0.000 0.000 0.251 148 K C 0.860 177.560 176.600 0.166 0.000 0.944 148 K CA 0.117 56.510 56.287 0.176 0.000 0.829 148 K CB 1.614 34.241 32.500 0.212 0.000 1.125 148 K HN 0.811 nan 8.250 nan 0.000 0.430 149 G N 3.063 111.951 108.800 0.147 0.000 2.295 149 G HA2 -0.284 3.676 3.960 0.000 0.000 0.287 149 G HA3 -0.284 3.676 3.960 0.000 0.000 0.287 149 G C -0.602 174.373 174.900 0.125 0.000 1.055 149 G CA 1.074 46.231 45.100 0.096 0.000 0.922 149 G HN 0.668 nan 8.290 nan 0.000 0.503 150 Y N -2.249 118.073 120.300 0.037 0.000 2.534 150 Y HA 0.874 5.424 4.550 0.000 0.000 0.329 150 Y C -0.313 175.722 175.900 0.224 0.000 1.154 150 Y CA -2.684 55.380 58.100 -0.060 0.000 1.192 150 Y CB 1.506 39.736 38.460 -0.383 0.000 1.275 150 Y HN 0.412 nan 8.280 nan 0.000 0.491 151 F N 3.089 123.117 119.950 0.131 0.000 2.652 151 F HA 0.521 5.049 4.527 0.000 0.000 0.320 151 F C -3.009 173.012 175.800 0.368 0.000 1.115 151 F CA -1.797 56.347 58.000 0.239 0.000 1.053 151 F CB 2.183 41.265 39.000 0.137 0.000 1.297 151 F HN 0.460 nan 8.300 nan 0.000 0.471 152 P HA 0.285 nan 4.420 nan 0.000 0.325 152 P C -1.027 176.176 177.300 -0.162 0.000 1.298 152 P CA -0.218 62.398 63.100 -0.807 0.000 0.771 152 P CB 1.290 32.438 31.700 -0.919 0.000 1.389 153 E N 0.092 120.084 120.200 -0.347 0.000 2.371 153 E HA 0.296 4.646 4.350 0.000 0.000 0.257 153 E C -1.704 174.828 176.600 -0.114 0.000 1.134 153 E CA -1.178 55.091 56.400 -0.219 0.000 0.919 153 E CB -0.194 29.287 29.700 -0.365 0.000 1.025 153 E HN 0.437 nan 8.360 nan 0.000 0.438 154 P HA 0.402 nan 4.420 nan 0.000 0.289 154 P C -0.924 176.370 177.300 -0.009 0.000 1.300 154 P CA -0.602 62.474 63.100 -0.040 0.000 0.828 154 P CB 1.435 33.100 31.700 -0.058 0.000 1.235 155 V N -0.284 119.584 119.914 -0.076 0.000 2.808 155 V HA 0.415 4.535 4.120 0.000 0.000 0.308 155 V C -0.384 175.628 176.094 -0.137 0.000 1.099 155 V CA -0.391 61.800 62.300 -0.182 0.000 0.920 155 V CB 2.337 33.827 31.823 -0.556 0.000 1.014 155 V HN 0.868 nan 8.190 nan 0.000 0.425 156 T N 2.573 117.049 114.554 -0.129 0.000 2.867 156 T HA 0.837 5.188 4.350 0.000 0.000 0.282 156 T C -0.837 173.785 174.700 -0.129 0.000 1.000 156 T CA -0.709 61.329 62.100 -0.103 0.000 1.042 156 T CB 1.652 70.470 68.868 -0.084 0.000 0.973 156 T HN 0.476 nan 8.240 nan 0.000 0.465 157 V N 3.031 122.878 119.914 -0.112 0.000 2.569 157 V HA 0.747 4.867 4.120 0.000 0.000 0.301 157 V C 0.161 176.170 176.094 -0.142 0.000 1.044 157 V CA -0.736 61.469 62.300 -0.159 0.000 0.874 157 V CB 1.562 33.307 31.823 -0.130 0.000 1.002 157 V HN 1.344 nan 8.190 nan 0.000 0.424 158 T N -0.060 114.362 114.554 -0.220 0.000 2.865 158 T HA 0.769 5.119 4.350 0.000 0.000 0.294 158 T C -1.558 172.972 174.700 -0.283 0.000 1.119 158 T CA -0.766 61.256 62.100 -0.130 0.000 1.007 158 T CB 2.075 70.910 68.868 -0.054 0.000 1.225 158 T HN 0.424 nan 8.240 nan 0.000 0.515 159 W N 0.632 121.918 121.300 -0.023 0.000 2.702 159 W HA 0.571 5.231 4.660 0.000 0.000 0.331 159 W C 0.006 176.517 176.519 -0.013 0.000 1.049 159 W CA -0.335 56.998 57.345 -0.021 0.000 1.230 159 W CB 1.099 30.541 29.460 -0.031 0.000 1.408 159 W HN 0.828 nan 8.180 nan 0.000 0.492 160 N N 1.719 120.545 118.700 0.210 0.000 2.716 160 N HA -0.252 4.488 4.740 0.000 0.000 0.250 160 N C 0.272 175.827 175.510 0.075 0.000 1.033 160 N CA 1.743 54.872 53.050 0.132 0.000 0.727 160 N CB -1.568 37.005 38.487 0.144 0.000 0.950 160 N HN 0.534 nan 8.380 nan 0.000 0.541 161 S N -3.643 112.079 115.700 0.037 0.000 3.476 161 S HA -0.162 4.308 4.470 0.000 0.000 0.309 161 S C 1.351 175.964 174.600 0.022 0.000 1.222 161 S CA 1.746 59.953 58.200 0.012 0.000 0.922 161 S CB -1.545 61.662 63.200 0.011 0.000 1.023 161 S HN 1.652 nan 8.310 nan 0.000 0.591 162 G N -0.295 108.533 108.800 0.047 0.000 2.218 162 G HA2 -0.284 3.676 3.960 0.000 0.000 0.216 162 G HA3 -0.284 3.676 3.960 0.000 0.000 0.216 162 G C 0.821 175.751 174.900 0.050 0.000 0.994 162 G CA 0.764 45.892 45.100 0.046 0.000 0.637 162 G HN 1.649 nan 8.290 nan 0.000 0.505 163 S N -0.589 115.144 115.700 0.054 0.000 2.522 163 S HA 0.386 4.856 4.470 0.000 0.000 0.227 163 S C 1.035 175.664 174.600 0.049 0.000 0.986 163 S CA 0.479 58.706 58.200 0.044 0.000 0.929 163 S CB 0.199 63.424 63.200 0.041 0.000 0.769 163 S HN 0.557 nan 8.310 nan 0.000 0.529 164 L N 2.892 124.163 121.223 0.079 0.000 2.426 164 L HA 0.369 4.709 4.340 0.000 0.000 0.255 164 L C 0.761 177.668 176.870 0.062 0.000 1.080 164 L CA -0.232 54.646 54.840 0.063 0.000 0.960 164 L CB 1.053 43.170 42.059 0.098 0.000 1.326 164 L HN 0.467 nan 8.230 nan 0.000 0.441 165 S N -1.227 114.486 115.700 0.021 0.000 2.497 165 S HA 0.140 4.610 4.470 0.000 0.000 0.218 165 S C 0.838 175.414 174.600 -0.039 0.000 1.023 165 S CA -0.325 57.882 58.200 0.012 0.000 0.913 165 S CB 0.387 63.595 63.200 0.014 0.000 0.800 165 S HN 0.402 nan 8.310 nan 0.000 0.505 166 S N 1.333 116.998 115.700 -0.059 0.000 2.565 166 S HA 0.546 5.016 4.470 0.000 0.000 0.276 166 S C 1.089 175.595 174.600 -0.156 0.000 1.326 166 S CA 0.181 58.327 58.200 -0.090 0.000 1.045 166 S CB 0.690 63.850 63.200 -0.068 0.000 0.918 166 S HN 1.120 nan 8.310 nan 0.000 0.505 167 G N 1.364 110.044 108.800 -0.201 0.000 2.176 167 G HA2 -0.207 3.754 3.960 0.000 0.000 0.252 167 G HA3 -0.207 3.754 3.960 0.000 0.000 0.252 167 G C -0.100 174.551 174.900 -0.415 0.000 1.024 167 G CA 0.055 44.977 45.100 -0.297 0.000 0.755 167 G HN 0.653 nan 8.290 nan 0.000 0.507 168 V N 0.016 119.700 119.914 -0.383 0.000 2.483 168 V HA 0.613 4.733 4.120 0.000 0.000 0.295 168 V C 0.085 175.976 176.094 -0.338 0.000 1.035 168 V CA -0.674 61.438 62.300 -0.314 0.000 0.896 168 V CB 1.738 33.507 31.823 -0.090 0.000 0.986 168 V HN 0.421 nan 8.190 nan 0.000 0.447 169 H N 1.569 120.579 119.070 -0.100 0.000 2.991 169 H HA 0.382 4.938 4.556 0.000 0.000 0.304 169 H C -0.619 174.519 175.328 -0.317 0.000 1.040 169 H CA -0.515 55.358 56.048 -0.293 0.000 1.410 169 H CB 1.354 30.894 29.762 -0.370 0.000 1.529 169 H HN 0.607 nan 8.280 nan 0.000 0.509 170 T N 4.697 119.172 114.554 -0.131 0.000 2.781 170 T HA 0.200 4.550 4.350 0.000 0.000 0.305 170 T C -0.094 174.525 174.700 -0.134 0.000 1.001 170 T CA -0.579 61.517 62.100 -0.007 0.000 0.950 170 T CB -0.145 68.759 68.868 0.060 0.000 0.955 170 T HN 0.205 nan 8.240 nan 0.000 0.471 171 F N 4.615 124.634 119.950 0.115 0.000 2.418 171 F HA 0.356 4.883 4.527 0.000 0.000 0.341 171 F C -1.367 174.488 175.800 0.091 0.000 1.120 171 F CA -2.542 55.510 58.000 0.087 0.000 1.232 171 F CB -0.008 39.038 39.000 0.078 0.000 1.175 171 F HN 0.321 nan 8.300 nan 0.000 0.569 172 P HA 0.132 nan 4.420 nan 0.000 0.268 172 P C -0.771 176.658 177.300 0.215 0.000 1.204 172 P CA -0.278 62.930 63.100 0.181 0.000 0.768 172 P CB 0.624 32.410 31.700 0.142 0.000 0.842 173 A N 3.446 126.397 122.820 0.218 0.000 2.483 173 A HA 0.267 4.587 4.320 0.000 0.000 0.238 173 A C 0.124 177.866 177.584 0.262 0.000 1.070 173 A CA -0.158 52.042 52.037 0.272 0.000 0.770 173 A CB -0.027 19.163 19.000 0.317 0.000 1.008 173 A HN 0.414 nan 8.150 nan 0.000 0.497 174 V N 3.198 123.236 119.914 0.206 0.000 2.459 174 V HA 0.342 4.462 4.120 0.000 0.000 0.295 174 V C -0.351 175.753 176.094 0.018 0.000 1.029 174 V CA -0.496 61.869 62.300 0.108 0.000 0.874 174 V CB 1.328 33.189 31.823 0.064 0.000 0.985 174 V HN 0.779 nan 8.190 nan 0.000 0.438 175 L N 5.163 126.323 121.223 -0.105 0.000 2.264 175 L HA 0.578 4.919 4.340 0.000 0.000 0.289 175 L C -0.302 176.446 176.870 -0.203 0.000 1.044 175 L CA 0.504 55.136 54.840 -0.346 0.000 0.807 175 L CB 1.169 42.891 42.059 -0.562 0.000 1.192 175 L HN 0.828 nan 8.230 nan 0.000 0.425 176 Q N 3.289 122.977 119.800 -0.187 0.000 2.285 176 Q HA 0.347 4.687 4.340 0.000 0.000 0.269 176 Q C -0.047 175.872 176.000 -0.135 0.000 1.030 176 Q CA -0.235 55.493 55.803 -0.124 0.000 0.788 176 Q CB 1.572 30.266 28.738 -0.073 0.000 1.266 176 Q HN 0.754 nan 8.270 nan 0.000 0.438 177 S N 4.281 119.906 115.700 -0.125 0.000 3.614 177 S HA -0.162 4.309 4.470 0.000 0.000 0.360 177 S C -0.405 174.088 174.600 -0.179 0.000 1.023 177 S CA 1.314 59.439 58.200 -0.125 0.000 1.114 177 S CB -1.342 61.804 63.200 -0.089 0.000 0.907 177 S HN 1.042 nan 8.310 nan 0.000 0.470 178 D N -0.949 119.304 120.400 -0.244 0.000 2.981 178 D HA -0.186 4.454 4.640 0.000 0.000 0.223 178 D C -0.231 175.835 176.300 -0.389 0.000 1.151 178 D CA 1.564 55.333 54.000 -0.385 0.000 0.827 178 D CB -1.326 39.230 40.800 -0.407 0.000 1.101 178 D HN 0.675 nan 8.370 nan 0.000 0.426 179 L N 0.046 121.110 121.223 -0.266 0.000 2.455 179 L HA 0.411 4.751 4.340 0.000 0.000 0.264 179 L C -0.191 176.546 176.870 -0.222 0.000 0.968 179 L CA -0.954 53.796 54.840 -0.149 0.000 0.827 179 L CB 1.627 43.638 42.059 -0.081 0.000 1.317 179 L HN -0.184 nan 8.230 nan 0.000 0.407 180 Y N 0.606 120.731 120.300 -0.292 0.000 2.374 180 Y HA 0.577 5.127 4.550 0.000 0.000 0.322 180 Y C 0.421 176.132 175.900 -0.316 0.000 1.275 180 Y CA -0.112 57.724 58.100 -0.441 0.000 1.307 180 Y CB 1.994 39.882 38.460 -0.954 0.000 1.282 180 Y HN 0.373 nan 8.280 nan 0.000 0.509 181 T N 3.445 118.063 114.554 0.105 0.000 3.172 181 T HA 0.541 4.891 4.350 0.000 0.000 0.320 181 T C -1.651 173.201 174.700 0.253 0.000 1.085 181 T CA -0.718 61.503 62.100 0.202 0.000 1.052 181 T CB 0.902 69.842 68.868 0.121 0.000 1.107 181 T HN 0.489 nan 8.240 nan 0.000 0.458 182 L N 0.603 122.006 121.223 0.299 0.000 2.403 182 L HA 1.073 5.413 4.340 0.000 0.000 0.253 182 L C -0.491 176.507 176.870 0.213 0.000 1.045 182 L CA -0.917 54.077 54.840 0.257 0.000 0.845 182 L CB 1.772 44.000 42.059 0.281 0.000 1.447 182 L HN 0.650 nan 8.230 nan 0.000 0.411 183 S N -0.535 115.314 115.700 0.248 0.000 2.588 183 S HA 0.894 5.364 4.470 0.000 0.000 0.275 183 S C -0.827 174.013 174.600 0.401 0.000 1.130 183 S CA -0.355 57.995 58.200 0.250 0.000 0.855 183 S CB 1.467 64.761 63.200 0.157 0.000 1.116 183 S HN 1.160 nan 8.310 nan 0.000 0.472 184 S N 0.722 116.649 115.700 0.379 0.000 2.541 184 S HA 0.820 5.290 4.470 0.000 0.000 0.280 184 S C -0.804 174.099 174.600 0.505 0.000 1.112 184 S CA -0.333 58.144 58.200 0.461 0.000 0.925 184 S CB 1.326 64.772 63.200 0.410 0.000 1.067 184 S HN 1.485 nan 8.310 nan 0.000 0.479 185 S N 2.343 118.286 115.700 0.405 0.000 2.599 185 S HA 0.886 5.356 4.470 0.000 0.000 0.294 185 S C -1.055 173.444 174.600 -0.168 0.000 1.094 185 S CA -0.745 57.556 58.200 0.168 0.000 0.931 185 S CB 1.611 64.952 63.200 0.236 0.000 1.093 185 S HN 1.068 nan 8.310 nan 0.000 0.488 186 V N 1.188 120.813 119.914 -0.482 0.000 2.851 186 V HA 0.699 4.819 4.120 0.000 0.000 0.307 186 V C -1.271 174.528 176.094 -0.491 0.000 1.129 186 V CA -0.102 61.779 62.300 -0.699 0.000 0.932 186 V CB 2.298 33.265 31.823 -1.426 0.000 1.024 186 V HN 1.143 nan 8.190 nan 0.000 0.426 187 T N 5.993 120.329 114.554 -0.364 0.000 2.786 187 T HA 0.687 5.038 4.350 0.000 0.000 0.283 187 T C -0.574 174.000 174.700 -0.209 0.000 0.992 187 T CA -0.261 61.689 62.100 -0.249 0.000 0.954 187 T CB 1.270 70.037 68.868 -0.169 0.000 0.934 187 T HN 1.125 nan 8.240 nan 0.000 0.440 188 V N 1.595 121.406 119.914 -0.172 0.000 3.040 188 V HA 0.849 4.970 4.120 0.000 0.000 0.312 188 V C -2.847 173.223 176.094 -0.039 0.000 1.115 188 V CA -3.237 59.002 62.300 -0.102 0.000 0.998 188 V CB 1.975 33.746 31.823 -0.087 0.000 1.042 188 V HN 0.535 nan 8.190 nan 0.000 0.433 189 P HA 0.112 nan 4.420 nan 0.000 0.268 189 P C 1.021 178.353 177.300 0.053 0.000 1.204 189 P CA 0.663 63.771 63.100 0.014 0.000 0.768 189 P CB 1.354 33.061 31.700 0.011 0.000 0.842 190 S N 2.347 118.083 115.700 0.060 0.000 2.387 190 S HA -0.211 4.259 4.470 0.000 0.000 0.230 190 S C 1.869 176.522 174.600 0.089 0.000 1.035 190 S CA 1.729 59.988 58.200 0.099 0.000 1.014 190 S CB -1.622 61.623 63.200 0.076 0.000 0.836 190 S HN 0.603 nan 8.310 nan 0.000 0.466 191 S N 0.649 116.381 115.700 0.054 0.000 2.469 191 S HA -0.079 4.391 4.470 0.000 0.000 0.238 191 S C 1.671 176.298 174.600 0.046 0.000 0.998 191 S CA 1.352 59.575 58.200 0.037 0.000 0.957 191 S CB -1.106 62.108 63.200 0.024 0.000 0.764 191 S HN 0.578 nan 8.310 nan 0.000 0.514 192 T N -0.180 114.419 114.554 0.075 0.000 3.009 192 T HA 0.171 4.521 4.350 0.000 0.000 0.258 192 T C -0.196 174.603 174.700 0.165 0.000 1.063 192 T CA 0.393 62.550 62.100 0.095 0.000 1.139 192 T CB -0.056 68.863 68.868 0.084 0.000 0.890 192 T HN 0.672 nan 8.240 nan 0.000 0.471 193 W N 2.607 123.901 121.300 -0.011 0.000 2.761 193 W HA 0.456 5.116 4.660 0.000 0.000 0.340 193 W C -2.316 174.203 176.519 -0.000 0.000 1.072 193 W CA -2.277 55.066 57.345 -0.005 0.000 1.215 193 W CB 1.579 31.032 29.460 -0.012 0.000 1.420 193 W HN -0.226 nan 8.180 nan 0.000 0.519 194 P HA -0.020 nan 4.420 nan 0.000 0.257 194 P C 0.987 178.016 177.300 -0.453 0.000 1.325 194 P CA 0.734 63.076 63.100 -1.263 0.000 0.850 194 P CB 0.148 30.932 31.700 -1.526 0.000 1.324 195 S N -0.649 114.919 115.700 -0.219 0.000 2.382 195 S HA -0.106 4.364 4.470 0.000 0.000 0.228 195 S C 0.812 175.387 174.600 -0.043 0.000 1.027 195 S CA 0.702 58.839 58.200 -0.105 0.000 0.991 195 S CB -0.629 62.538 63.200 -0.054 0.000 0.823 195 S HN 0.273 nan 8.310 nan 0.000 0.469 196 E N 1.023 121.233 120.200 0.016 0.000 2.191 196 E HA 0.376 4.726 4.350 0.000 0.000 0.274 196 E C -0.997 175.693 176.600 0.150 0.000 0.948 196 E CA -0.529 55.914 56.400 0.073 0.000 0.802 196 E CB 1.531 31.282 29.700 0.086 0.000 1.137 196 E HN 0.058 nan 8.360 nan 0.000 0.397 197 T N 1.711 116.345 114.554 0.134 0.000 2.888 197 T HA 0.145 4.495 4.350 0.000 0.000 0.301 197 T C -0.325 174.520 174.700 0.240 0.000 1.001 197 T CA -0.024 62.187 62.100 0.185 0.000 1.147 197 T CB 0.235 69.177 68.868 0.125 0.000 0.931 197 T HN 0.083 nan 8.240 nan 0.000 0.541 198 V N 4.693 124.803 119.914 0.327 0.000 2.482 198 V HA 0.636 4.756 4.120 0.000 0.000 0.295 198 V C 0.176 176.474 176.094 0.340 0.000 1.026 198 V CA -0.828 61.650 62.300 0.297 0.000 0.856 198 V CB 1.776 33.693 31.823 0.156 0.000 1.001 198 V HN 1.101 nan 8.190 nan 0.000 0.424 199 T N 1.285 116.041 114.554 0.338 0.000 2.916 199 T HA 0.551 4.901 4.350 0.000 0.000 0.305 199 T C -0.335 174.356 174.700 -0.015 0.000 1.119 199 T CA -0.735 61.480 62.100 0.192 0.000 1.008 199 T CB 1.475 70.397 68.868 0.091 0.000 1.129 199 T HN 0.949 nan 8.240 nan 0.000 0.480 200 C N 2.983 122.019 119.300 -0.441 0.000 2.350 200 C HA 0.747 5.207 4.460 0.000 0.000 0.348 200 C C -0.132 174.571 174.990 -0.480 0.000 1.260 200 C CA -0.940 57.494 59.018 -0.973 0.000 1.966 200 C CB -0.305 26.537 27.740 -1.496 0.000 2.380 200 C HN 0.866 nan 8.230 nan 0.000 0.535 201 N N 2.812 121.264 118.700 -0.413 0.000 2.444 201 N HA 0.528 5.268 4.740 0.000 0.000 0.262 201 N C -0.961 174.402 175.510 -0.245 0.000 0.974 201 N CA -0.198 52.707 53.050 -0.243 0.000 0.933 201 N CB 1.942 40.334 38.487 -0.159 0.000 1.137 201 N HN 0.656 nan 8.380 nan 0.000 0.498 202 V N 0.683 120.473 119.914 -0.207 0.000 2.680 202 V HA 0.849 4.969 4.120 0.000 0.000 0.309 202 V C -0.234 175.773 176.094 -0.144 0.000 1.052 202 V CA -0.869 61.315 62.300 -0.194 0.000 0.908 202 V CB 1.706 33.399 31.823 -0.217 0.000 1.001 202 V HN 0.787 nan 8.190 nan 0.000 0.431 203 A N 2.087 124.828 122.820 -0.132 0.000 2.455 203 A HA 0.700 5.021 4.320 0.000 0.000 0.300 203 A C -1.032 176.512 177.584 -0.067 0.000 1.040 203 A CA -0.490 51.493 52.037 -0.090 0.000 0.697 203 A CB 1.318 20.268 19.000 -0.084 0.000 1.265 203 A HN 0.994 nan 8.150 nan 0.000 0.407 204 H N 5.159 124.137 119.070 -0.154 0.000 2.736 204 H HA 0.277 4.833 4.556 0.000 0.000 0.271 204 H C -2.065 173.208 175.328 -0.092 0.000 1.184 204 H CA -1.999 53.956 56.048 -0.155 0.000 1.378 204 H CB 1.619 31.290 29.762 -0.152 0.000 1.428 204 H HN 0.425 nan 8.280 nan 0.000 0.500 205 P HA -0.178 nan 4.420 nan 0.000 0.216 205 P C 1.357 178.470 177.300 -0.312 0.000 1.150 205 P CA 1.495 64.449 63.100 -0.244 0.000 0.843 205 P CB 0.164 31.757 31.700 -0.179 0.000 0.787 206 A N 0.388 122.882 122.820 -0.542 0.000 2.019 206 A HA -0.125 4.195 4.320 0.000 0.000 0.219 206 A C 2.153 179.608 177.584 -0.215 0.000 1.164 206 A CA 2.118 53.929 52.037 -0.376 0.000 0.644 206 A CB -1.149 17.621 19.000 -0.383 0.000 0.805 206 A HN 0.415 nan 8.150 nan 0.000 0.449 207 S N -2.524 113.054 115.700 -0.202 0.000 2.559 207 S HA 0.316 4.786 4.470 0.000 0.000 0.226 207 S C 0.596 175.205 174.600 0.014 0.000 1.000 207 S CA 0.812 59.041 58.200 0.049 0.000 0.948 207 S CB -0.203 63.171 63.200 0.291 0.000 0.870 207 S HN 1.119 nan 8.310 nan 0.000 0.497 208 S N 1.046 116.713 115.700 -0.054 0.000 3.628 208 S HA -0.142 4.328 4.470 0.000 0.000 0.373 208 S C -0.065 174.527 174.600 -0.012 0.000 0.968 208 S CA 0.893 59.069 58.200 -0.041 0.000 1.215 208 S CB -1.975 61.207 63.200 -0.030 0.000 0.912 208 S HN 0.785 nan 8.310 nan 0.000 0.495 209 T N 2.921 117.479 114.554 0.006 0.000 2.859 209 T HA 0.614 4.964 4.350 0.000 0.000 0.281 209 T C -0.377 174.311 174.700 -0.019 0.000 1.005 209 T CA -0.620 61.487 62.100 0.011 0.000 1.025 209 T CB 1.580 70.477 68.868 0.048 0.000 0.977 209 T HN 0.354 nan 8.240 nan 0.000 0.458 210 K N 1.657 122.037 120.400 -0.033 0.000 2.535 210 K HA 0.677 4.997 4.320 0.000 0.000 0.250 210 K C -1.753 174.813 176.600 -0.057 0.000 0.948 210 K CA -0.784 55.473 56.287 -0.050 0.000 0.796 210 K CB 2.806 35.279 32.500 -0.045 0.000 1.216 210 K HN 0.360 nan 8.250 nan 0.000 0.432 211 V N 2.429 122.296 119.914 -0.078 0.000 2.733 211 V HA 0.353 4.473 4.120 0.000 0.000 0.306 211 V C -1.733 174.304 176.094 -0.096 0.000 1.084 211 V CA -0.592 61.660 62.300 -0.080 0.000 0.905 211 V CB 2.020 33.789 31.823 -0.090 0.000 1.010 211 V HN 0.706 nan 8.190 nan 0.000 0.424 212 D N 5.013 125.369 120.400 -0.073 0.000 2.427 212 D HA 0.334 4.975 4.640 0.000 0.000 0.226 212 D C -0.621 175.645 176.300 -0.057 0.000 1.076 212 D CA -0.341 53.614 54.000 -0.074 0.000 0.849 212 D CB 1.819 42.593 40.800 -0.043 0.000 1.052 212 D HN 0.420 nan 8.370 nan 0.000 0.515 213 K N 2.341 122.691 120.400 -0.084 0.000 2.292 213 K HA 0.153 4.473 4.320 0.000 0.000 0.270 213 K C -0.259 176.347 176.600 0.011 0.000 1.062 213 K CA -0.642 55.621 56.287 -0.039 0.000 0.916 213 K CB 0.684 33.147 32.500 -0.062 0.000 1.166 213 K HN 0.058 nan 8.250 nan 0.000 0.458 214 K N 5.053 125.489 120.400 0.061 0.000 2.298 214 K HA 0.163 4.483 4.320 0.000 0.000 0.280 214 K C -0.346 176.361 176.600 0.178 0.000 1.032 214 K CA -0.530 55.832 56.287 0.126 0.000 0.958 214 K CB 0.489 33.059 32.500 0.117 0.000 0.978 214 K HN 0.515 nan 8.250 nan 0.000 0.472 215 I N 5.468 126.194 120.570 0.260 0.000 2.337 215 I HA 0.122 4.292 4.170 0.000 0.000 0.291 215 I C -0.204 176.196 176.117 0.472 0.000 1.046 215 I CA -0.461 61.015 61.300 0.292 0.000 1.324 215 I CB 0.736 38.846 38.000 0.182 0.000 1.409 215 I HN 0.273 nan 8.210 nan 0.000 0.494 216 V N 8.905 129.045 119.914 0.377 0.000 2.417 216 V HA 0.391 4.511 4.120 0.000 0.000 0.291 216 V C -1.464 174.856 176.094 0.377 0.000 1.024 216 V CA -1.259 61.245 62.300 0.341 0.000 0.861 216 V CB 1.578 33.505 31.823 0.174 0.000 0.985 216 V HN 0.658 nan 8.190 nan 0.000 0.436 217 P HA 0.000 nan 4.420 nan 0.000 0.216 217 P CA 0.000 63.263 63.100 0.271 0.000 0.800 217 P CB 0.000 31.625 31.700 -0.124 0.000 0.726