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 2exw_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.184 176.094 0.149 0.000 1.182 2 V CA 0.000 62.417 62.300 0.195 0.000 1.235 2 V CB 0.000 31.899 31.823 0.127 0.000 1.184 3 R N 5.057 125.657 120.500 0.168 0.000 2.621 3 R HA 0.702 5.044 4.340 0.004 0.000 0.292 3 R C -1.618 174.767 176.300 0.142 0.000 0.969 3 R CA -0.896 55.276 56.100 0.120 0.000 0.887 3 R CB 1.983 32.326 30.300 0.072 0.000 1.180 3 R HN 0.506 nan 8.270 nan 0.000 0.450 4 L N 4.887 126.181 121.223 0.118 0.000 2.313 4 L HA 0.364 4.706 4.340 0.004 0.000 0.273 4 L C -1.050 175.862 176.870 0.069 0.000 1.028 4 L CA -0.241 54.657 54.840 0.097 0.000 0.871 4 L CB 1.229 43.335 42.059 0.079 0.000 1.242 4 L HN 0.454 nan 8.230 nan 0.000 0.434 5 L N 5.378 126.631 121.223 0.049 0.000 2.276 5 L HA 0.423 4.765 4.340 0.004 0.000 0.286 5 L C -0.105 176.793 176.870 0.047 0.000 1.024 5 L CA -0.246 54.624 54.840 0.050 0.000 0.826 5 L CB 1.332 43.414 42.059 0.039 0.000 1.211 5 L HN 0.616 nan 8.230 nan 0.000 0.422 6 E N 3.529 123.776 120.200 0.078 0.000 2.166 6 E HA 0.493 4.845 4.350 0.004 0.000 0.275 6 E C -1.010 175.666 176.600 0.128 0.000 0.941 6 E CA -0.546 55.927 56.400 0.122 0.000 0.784 6 E CB 2.050 31.851 29.700 0.168 0.000 1.115 6 E HN 0.519 nan 8.360 nan 0.000 0.399 7 S N 1.353 117.128 115.700 0.126 0.000 2.837 7 S HA 0.778 5.251 4.470 0.004 0.000 0.314 7 S C 0.997 175.649 174.600 0.086 0.000 1.098 7 S CA -0.209 58.045 58.200 0.090 0.000 0.903 7 S CB 1.160 64.402 63.200 0.069 0.000 1.310 7 S HN 1.119 nan 8.310 nan 0.000 0.581 8 G N -0.607 108.222 108.800 0.050 0.000 2.241 8 G HA2 -0.080 3.883 3.960 0.004 0.000 0.244 8 G HA3 -0.080 3.883 3.960 0.004 0.000 0.244 8 G C 0.709 175.593 174.900 -0.026 0.000 0.998 8 G CA 0.268 45.380 45.100 0.020 0.000 0.621 8 G HN 1.422 nan 8.290 nan 0.000 0.519 9 G N -0.346 108.436 108.800 -0.029 0.000 2.716 9 G HA2 0.658 4.620 3.960 0.004 0.000 0.251 9 G HA3 0.658 4.620 3.960 0.004 0.000 0.251 9 G C 0.753 175.628 174.900 -0.043 0.000 1.224 9 G CA 1.249 46.306 45.100 -0.072 0.000 0.891 9 G HN 1.807 nan 8.290 nan 0.000 0.561 10 G N -1.715 107.058 108.800 -0.046 0.000 2.399 10 G HA2 0.455 4.418 3.960 0.004 0.000 0.256 10 G HA3 0.455 4.418 3.960 0.004 0.000 0.256 10 G C -1.783 173.120 174.900 0.004 0.000 1.236 10 G CA -0.234 44.860 45.100 -0.010 0.000 0.914 10 G HN 1.320 nan 8.290 nan 0.000 0.482 11 L N 1.390 122.633 121.223 0.034 0.000 2.342 11 L HA 0.758 5.100 4.340 0.004 0.000 0.276 11 L C 0.036 176.940 176.870 0.056 0.000 0.997 11 L CA -0.667 54.217 54.840 0.072 0.000 0.838 11 L CB 1.324 43.468 42.059 0.142 0.000 1.224 11 L HN 0.948 nan 8.230 nan 0.000 0.416 12 V N 1.915 121.852 119.914 0.038 0.000 3.103 12 V HA 0.710 4.832 4.120 0.004 0.000 0.318 12 V C -0.524 175.589 176.094 0.031 0.000 1.114 12 V CA -0.837 61.474 62.300 0.018 0.000 1.020 12 V CB 1.573 33.390 31.823 -0.010 0.000 1.085 12 V HN 0.813 nan 8.190 nan 0.000 0.446 13 Q N 0.444 120.252 119.800 0.013 0.000 2.248 13 Q HA 0.620 4.962 4.340 0.004 0.000 0.263 13 Q C -2.817 173.182 176.000 -0.001 0.000 1.007 13 Q CA -2.225 53.583 55.803 0.009 0.000 0.877 13 Q CB 0.779 29.514 28.738 -0.004 0.000 1.315 13 Q HN 0.500 nan 8.270 nan 0.000 0.454 14 P HA -0.122 nan 4.420 nan 0.000 0.266 14 P C 0.618 177.907 177.300 -0.017 0.000 1.180 14 P CA 1.794 64.890 63.100 -0.007 0.000 0.765 14 P CB 0.176 31.872 31.700 -0.008 0.000 0.806 15 G N 0.979 109.765 108.800 -0.023 0.000 2.189 15 G HA2 -0.209 3.753 3.960 0.004 0.000 0.267 15 G HA3 -0.209 3.753 3.960 0.004 0.000 0.267 15 G C 0.723 175.600 174.900 -0.038 0.000 0.975 15 G CA 0.159 45.239 45.100 -0.033 0.000 0.644 15 G HN 0.900 nan 8.290 nan 0.000 0.537 16 G N -0.823 107.957 108.800 -0.033 0.000 2.494 16 G HA2 0.652 4.615 3.960 0.004 0.000 0.270 16 G HA3 0.652 4.615 3.960 0.004 0.000 0.270 16 G C 0.105 174.975 174.900 -0.050 0.000 1.423 16 G CA 0.748 45.826 45.100 -0.037 0.000 1.055 16 G HN 0.981 nan 8.290 nan 0.000 0.536 17 S N -1.665 114.004 115.700 -0.052 0.000 2.685 17 S HA 0.774 5.246 4.470 0.004 0.000 0.282 17 S C -1.124 173.435 174.600 -0.068 0.000 1.159 17 S CA -0.417 57.744 58.200 -0.064 0.000 0.833 17 S CB 1.718 64.879 63.200 -0.065 0.000 1.151 17 S HN 1.297 nan 8.310 nan 0.000 0.485 18 L N -0.925 120.249 121.223 -0.082 0.000 3.882 18 L HA 0.471 4.813 4.340 0.004 0.000 0.266 18 L C -1.441 175.362 176.870 -0.111 0.000 1.003 18 L CA -0.795 53.990 54.840 -0.091 0.000 1.166 18 L CB 0.983 42.980 42.059 -0.104 0.000 1.952 18 L HN 0.529 nan 8.230 nan 0.000 0.567 19 K N 4.276 124.626 120.400 -0.083 0.000 2.262 19 K HA 0.499 4.821 4.320 0.004 0.000 0.288 19 K C -0.528 176.046 176.600 -0.043 0.000 1.090 19 K CA -0.485 55.764 56.287 -0.063 0.000 0.918 19 K CB 0.565 33.036 32.500 -0.048 0.000 1.139 19 K HN 0.607 nan 8.250 nan 0.000 0.462 20 L N 2.338 123.481 121.223 -0.134 0.000 2.395 20 L HA 0.219 4.561 4.340 0.004 0.000 0.269 20 L C 0.057 176.998 176.870 0.119 0.000 1.133 20 L CA -0.125 54.647 54.840 -0.113 0.000 0.812 20 L CB 1.568 43.387 42.059 -0.400 0.000 1.125 20 L HN 0.590 nan 8.230 nan 0.000 0.452 21 S N 1.122 116.977 115.700 0.258 0.000 2.557 21 S HA 0.325 4.797 4.470 0.004 0.000 0.291 21 S C -1.024 173.737 174.600 0.269 0.000 1.116 21 S CA -0.536 57.843 58.200 0.299 0.000 0.992 21 S CB 1.900 65.231 63.200 0.218 0.000 1.028 21 S HN 0.700 nan 8.310 nan 0.000 0.484 22 c N 3.848 122.553 118.600 0.175 0.000 2.319 22 c HA 0.871 5.443 4.570 0.004 0.000 0.323 22 c C 0.138 174.161 174.090 -0.112 0.000 1.277 22 c CA -0.296 56.029 56.329 -0.007 0.000 1.517 22 c CB -0.963 41.394 42.510 -0.256 0.000 2.206 22 c HN 0.970 nan 8.230 nan 0.000 0.486 23 A N 4.676 127.446 122.820 -0.083 0.000 2.330 23 A HA 0.899 5.221 4.320 0.004 0.000 0.327 23 A C -0.193 177.343 177.584 -0.080 0.000 1.155 23 A CA -0.141 51.817 52.037 -0.133 0.000 0.803 23 A CB 1.091 20.035 19.000 -0.094 0.000 1.208 23 A HN 1.746 nan 8.150 nan 0.000 0.477 24 A N 1.591 124.336 122.820 -0.124 0.000 2.337 24 A HA 0.847 5.169 4.320 0.004 0.000 0.329 24 A C 0.018 177.503 177.584 -0.165 0.000 1.146 24 A CA 0.001 52.013 52.037 -0.043 0.000 0.800 24 A CB 0.937 20.005 19.000 0.113 0.000 1.220 24 A HN 2.003 nan 8.150 nan 0.000 0.472 25 S N 0.221 115.857 115.700 -0.107 0.000 2.575 25 S HA 0.694 5.166 4.470 0.004 0.000 0.278 25 S C 0.006 174.570 174.600 -0.060 0.000 1.139 25 S CA -0.113 58.010 58.200 -0.129 0.000 0.954 25 S CB 1.109 64.279 63.200 -0.050 0.000 1.054 25 S HN 2.630 nan 8.310 nan 0.000 0.483 26 G N 1.860 110.591 108.800 -0.114 0.000 2.545 26 G HA2 0.309 4.271 3.960 0.004 0.000 0.279 26 G HA3 0.309 4.271 3.960 0.004 0.000 0.279 26 G C -0.353 174.644 174.900 0.161 0.000 1.131 26 G CA -0.029 45.081 45.100 0.016 0.000 1.100 26 G HN 2.353 nan 8.290 nan 0.000 0.525 27 F N -2.297 117.612 119.950 -0.069 0.000 2.680 27 F HA 0.349 4.878 4.527 0.003 0.000 0.323 27 F C -0.870 174.859 175.800 -0.118 0.000 1.093 27 F CA -0.865 57.061 58.000 -0.122 0.000 0.857 27 F CB -0.073 38.788 39.000 -0.233 0.000 1.839 27 F HN 0.351 nan 8.300 nan 0.000 0.476 28 D N 3.179 123.593 120.400 0.024 0.000 2.412 28 D HA 0.033 4.675 4.640 0.004 0.000 0.257 28 D C 0.730 177.017 176.300 -0.022 0.000 1.217 28 D CA 0.422 54.418 54.000 -0.006 0.000 0.897 28 D CB 0.394 41.263 40.800 0.114 0.000 1.132 28 D HN 0.597 nan 8.370 nan 0.000 0.493 29 Y N 3.154 123.330 120.300 -0.207 0.000 2.256 29 Y HA -0.185 4.366 4.550 0.002 0.000 0.288 29 Y C 1.262 177.255 175.900 0.155 0.000 1.155 29 Y CA 1.118 59.163 58.100 -0.092 0.000 1.203 29 Y CB -0.079 38.293 38.460 -0.147 0.000 0.980 29 Y HN 0.310 nan 8.280 nan 0.000 0.530 30 S N -0.441 115.320 115.700 0.101 0.000 2.549 30 S HA 0.142 4.614 4.470 0.004 0.000 0.260 30 S C 0.856 175.608 174.600 0.253 0.000 1.217 30 S CA -0.133 58.145 58.200 0.130 0.000 1.001 30 S CB 0.528 63.810 63.200 0.136 0.000 1.059 30 S HN 0.295 nan 8.310 nan 0.000 0.537 31 R N -1.698 118.933 120.500 0.218 0.000 4.163 31 R HA -0.200 4.142 4.340 0.004 0.000 0.414 31 R C -0.595 175.860 176.300 0.259 0.000 0.812 31 R CA 1.685 57.936 56.100 0.251 0.000 1.753 31 R CB -2.005 28.470 30.300 0.292 0.000 2.368 31 R HN 0.598 nan 8.270 nan 0.000 0.471 32 Y N -0.856 119.532 120.300 0.147 0.000 2.316 32 Y HA 0.317 4.869 4.550 0.003 0.000 0.324 32 Y C 0.742 176.758 175.900 0.194 0.000 1.267 32 Y CA -0.543 57.675 58.100 0.196 0.000 1.311 32 Y CB 0.565 39.058 38.460 0.056 0.000 1.267 32 Y HN -0.065 nan 8.280 nan 0.000 0.516 33 W N 3.183 124.557 121.300 0.122 0.000 2.578 33 W HA 0.678 5.340 4.660 0.004 0.000 0.346 33 W C -0.898 175.691 176.519 0.116 0.000 1.075 33 W CA -0.741 56.652 57.345 0.080 0.000 1.233 33 W CB 1.211 30.678 29.460 0.011 0.000 1.358 33 W HN 0.097 nan 8.180 nan 0.000 0.574 34 M N 2.569 122.317 119.600 0.246 0.000 2.501 34 M HA 0.467 4.949 4.480 0.004 0.000 0.293 34 M C -0.552 175.820 176.300 0.119 0.000 1.192 34 M CA -0.713 54.678 55.300 0.152 0.000 0.886 34 M CB 1.910 34.566 32.600 0.093 0.000 1.710 34 M HN 0.459 nan 8.290 nan 0.000 0.457 35 S N 0.741 116.450 115.700 0.015 0.000 2.550 35 S HA 0.753 5.225 4.470 0.004 0.000 0.270 35 S C -2.168 172.270 174.600 -0.269 0.000 1.145 35 S CA -0.794 57.409 58.200 0.005 0.000 0.852 35 S CB 1.360 64.764 63.200 0.341 0.000 1.119 35 S HN 0.641 nan 8.310 nan 0.000 0.465 36 W N 1.168 122.341 121.300 -0.213 0.000 2.449 36 W HA 0.707 5.369 4.660 0.003 0.000 0.331 36 W C -0.565 175.734 176.519 -0.367 0.000 1.119 36 W CA -0.528 56.671 57.345 -0.244 0.000 1.240 36 W CB 1.544 30.890 29.460 -0.190 0.000 1.251 36 W HN 0.586 nan 8.180 nan 0.000 0.576 37 V N 3.407 123.267 119.914 -0.090 0.000 2.760 37 V HA 0.563 4.685 4.120 0.004 0.000 0.309 37 V C -0.321 175.766 176.094 -0.011 0.000 1.077 37 V CA -1.399 60.828 62.300 -0.123 0.000 0.910 37 V CB 1.802 33.464 31.823 -0.268 0.000 1.008 37 V HN 0.567 nan 8.190 nan 0.000 0.424 38 R N 3.797 124.220 120.500 -0.127 0.000 2.740 38 R HA 0.763 5.105 4.340 0.004 0.000 0.282 38 R C -1.109 175.136 176.300 -0.091 0.000 0.969 38 R CA -0.728 55.197 56.100 -0.292 0.000 0.918 38 R CB 2.363 32.152 30.300 -0.851 0.000 1.175 38 R HN 0.746 nan 8.270 nan 0.000 0.464 39 Q N 2.892 122.651 119.800 -0.067 0.000 2.310 39 Q HA 0.524 4.867 4.340 0.004 0.000 0.270 39 Q C -1.624 174.379 176.000 0.005 0.000 1.025 39 Q CA -0.683 55.147 55.803 0.045 0.000 0.772 39 Q CB 2.181 31.034 28.738 0.191 0.000 1.253 39 Q HN 0.816 nan 8.270 nan 0.000 0.450 40 A N 5.313 128.148 122.820 0.024 0.000 2.309 40 A HA 0.592 4.914 4.320 0.004 0.000 0.298 40 A C -2.403 175.212 177.584 0.051 0.000 1.165 40 A CA -1.615 50.445 52.037 0.039 0.000 0.821 40 A CB 0.306 19.333 19.000 0.045 0.000 1.102 40 A HN 0.636 nan 8.150 nan 0.000 0.500 41 P HA 0.071 nan 4.420 nan 0.000 0.263 41 P C 1.297 178.627 177.300 0.049 0.000 1.168 41 P CA 2.398 65.528 63.100 0.049 0.000 0.759 41 P CB 0.492 32.221 31.700 0.048 0.000 0.782 42 G N 2.205 111.032 108.800 0.046 0.000 2.674 42 G HA2 -0.288 3.674 3.960 0.004 0.000 0.236 42 G HA3 -0.288 3.674 3.960 0.004 0.000 0.236 42 G C 0.523 175.450 174.900 0.045 0.000 1.178 42 G CA 0.379 45.505 45.100 0.042 0.000 0.721 42 G HN 0.510 nan 8.290 nan 0.000 0.515 43 K N 1.441 121.871 120.400 0.051 0.000 2.386 43 K HA 0.557 4.880 4.320 0.004 0.000 0.249 43 K C 1.201 177.839 176.600 0.064 0.000 1.055 43 K CA 0.291 56.611 56.287 0.055 0.000 0.930 43 K CB -0.424 32.109 32.500 0.055 0.000 1.230 43 K HN 0.538 nan 8.250 nan 0.000 0.507 44 G N -0.374 108.469 108.800 0.071 0.000 2.671 44 G HA2 0.511 4.473 3.960 0.004 0.000 0.275 44 G HA3 0.511 4.473 3.960 0.004 0.000 0.275 44 G C -0.904 174.063 174.900 0.112 0.000 1.368 44 G CA -0.673 44.479 45.100 0.087 0.000 1.044 44 G HN 0.184 nan 8.290 nan 0.000 0.543 45 L N -0.275 121.033 121.223 0.142 0.000 2.312 45 L HA 0.509 4.851 4.340 0.004 0.000 0.281 45 L C 0.107 177.082 176.870 0.175 0.000 1.070 45 L CA -0.059 54.895 54.840 0.190 0.000 0.805 45 L CB 1.383 43.601 42.059 0.266 0.000 1.174 45 L HN 0.339 nan 8.230 nan 0.000 0.434 46 K N 2.255 122.744 120.400 0.149 0.000 2.578 46 K HA 0.212 4.534 4.320 0.004 0.000 0.250 46 K C -1.453 175.247 176.600 0.168 0.000 0.955 46 K CA -0.601 55.780 56.287 0.156 0.000 0.825 46 K CB 1.449 34.004 32.500 0.092 0.000 1.151 46 K HN 0.476 nan 8.250 nan 0.000 0.432 47 W N 5.658 126.982 121.300 0.040 0.000 2.347 47 W HA -0.043 4.619 4.660 0.003 0.000 0.333 47 W C 0.187 176.688 176.519 -0.032 0.000 1.383 47 W CA 0.077 57.428 57.345 0.010 0.000 1.283 47 W CB 0.366 29.909 29.460 0.137 0.000 1.253 47 W HN 0.571 nan 8.180 nan 0.000 0.563 48 I N 4.602 124.829 120.570 -0.572 0.000 2.512 48 I HA 0.299 4.471 4.170 0.004 0.000 0.247 48 I C 1.376 176.865 176.117 -1.047 0.000 1.094 48 I CA 1.400 62.277 61.300 -0.704 0.000 1.427 48 I CB -1.253 36.346 38.000 -0.668 0.000 1.149 48 I HN 0.564 nan 8.210 nan 0.000 0.438 49 G N 0.641 108.616 108.800 -1.375 0.000 2.488 49 G HA2 0.488 4.450 3.960 0.004 0.000 0.301 49 G HA3 0.488 4.450 3.960 0.004 0.000 0.301 49 G C -1.616 172.862 174.900 -0.703 0.000 1.339 49 G CA -0.430 43.855 45.100 -1.357 0.000 0.803 49 G HN 0.230 nan 8.290 nan 0.000 0.482 50 E N -1.346 118.708 120.200 -0.244 0.000 2.413 50 E HA 0.764 5.116 4.350 0.004 0.000 0.277 50 E C -1.685 174.951 176.600 0.060 0.000 0.958 50 E CA -1.026 55.472 56.400 0.165 0.000 0.779 50 E CB 2.894 32.947 29.700 0.588 0.000 1.278 50 E HN 0.648 nan 8.360 nan 0.000 0.456 51 I N 2.223 122.821 120.570 0.048 0.000 2.752 51 I HA 0.255 4.427 4.170 0.004 0.000 0.295 51 I C -1.244 174.599 176.117 -0.457 0.000 1.219 51 I CA -0.768 60.432 61.300 -0.167 0.000 1.030 51 I CB 2.049 40.017 38.000 -0.054 0.000 1.259 51 I HN 0.868 nan 8.210 nan 0.000 0.423 52 N N 6.774 124.904 118.700 -0.951 0.000 2.476 52 N HA 0.454 5.196 4.740 0.004 0.000 0.287 52 N C -2.538 172.625 175.510 -0.578 0.000 1.262 52 N CA -1.128 51.083 53.050 -1.398 0.000 0.980 52 N CB 0.054 37.333 38.487 -2.015 0.000 1.163 52 N HN 0.213 nan 8.380 nan 0.000 0.592 53 P HA -0.182 nan 4.420 nan 0.000 0.208 53 P C 1.329 178.584 177.300 -0.075 0.000 1.180 53 P CA 2.166 65.188 63.100 -0.131 0.000 0.935 53 P CB -0.166 31.509 31.700 -0.042 0.000 0.785 54 V N -3.457 116.409 119.914 -0.081 0.000 3.623 54 V HA 0.045 4.168 4.120 0.004 0.000 0.274 54 V C 0.408 176.469 176.094 -0.055 0.000 1.244 54 V CA 0.556 62.834 62.300 -0.037 0.000 1.182 54 V CB -1.992 29.821 31.823 -0.017 0.000 0.925 54 V HN 0.317 nan 8.190 nan 0.000 0.462 55 S N -0.102 115.532 115.700 -0.110 0.000 3.420 55 S HA -0.272 4.200 4.470 0.004 0.000 0.367 55 S C 1.111 175.667 174.600 -0.074 0.000 1.063 55 S CA 1.085 59.227 58.200 -0.097 0.000 1.073 55 S CB -2.790 60.404 63.200 -0.011 0.000 0.905 55 S HN 1.573 nan 8.310 nan 0.000 0.485 56 S N -1.599 114.044 115.700 -0.097 0.000 2.562 56 S HA 0.321 4.793 4.470 0.004 0.000 0.221 56 S C 0.513 175.084 174.600 -0.048 0.000 0.975 56 S CA 0.316 58.487 58.200 -0.048 0.000 0.918 56 S CB 0.146 63.328 63.200 -0.031 0.000 0.772 56 S HN 0.664 nan 8.310 nan 0.000 0.531 57 T N 2.189 116.674 114.554 -0.114 0.000 2.971 57 T HA 0.650 5.002 4.350 0.004 0.000 0.304 57 T C -1.065 173.566 174.700 -0.114 0.000 1.038 57 T CA -0.559 61.496 62.100 -0.075 0.000 1.007 57 T CB 1.574 70.428 68.868 -0.023 0.000 1.055 57 T HN 0.243 nan 8.240 nan 0.000 0.451 58 I N 3.310 123.865 120.570 -0.026 0.000 2.586 58 I HA 0.427 4.599 4.170 0.004 0.000 0.288 58 I C -1.212 174.841 176.117 -0.108 0.000 1.147 58 I CA -1.003 60.244 61.300 -0.087 0.000 1.047 58 I CB 2.103 40.087 38.000 -0.027 0.000 1.244 58 I HN 0.458 nan 8.210 nan 0.000 0.429 59 N N 5.090 123.666 118.700 -0.207 0.000 2.240 59 N HA 0.628 5.370 4.740 0.004 0.000 0.302 59 N C -1.407 173.802 175.510 -0.502 0.000 1.106 59 N CA -0.618 52.374 53.050 -0.098 0.000 0.778 59 N CB 2.282 40.905 38.487 0.226 0.000 1.431 59 N HN 0.364 nan 8.380 nan 0.000 0.479 60 Y N -0.865 119.473 120.300 0.064 0.000 2.659 60 Y HA 0.473 5.024 4.550 0.002 0.000 0.333 60 Y C 1.206 177.154 175.900 0.081 0.000 1.064 60 Y CA -0.798 57.241 58.100 -0.101 0.000 1.141 60 Y CB 0.771 39.253 38.460 0.037 0.000 1.316 60 Y HN 0.312 nan 8.280 nan 0.000 0.509 61 T N 1.022 115.693 114.554 0.195 0.000 2.788 61 T HA 0.339 4.692 4.350 0.004 0.000 0.280 61 T C -2.589 172.291 174.700 0.299 0.000 0.984 61 T CA -1.898 60.415 62.100 0.356 0.000 0.972 61 T CB 0.299 69.341 68.868 0.290 0.000 1.039 61 T HN 0.254 nan 8.240 nan 0.000 0.530 62 P HA 0.315 nan 4.420 nan 0.000 0.269 62 P C -1.220 176.181 177.300 0.169 0.000 1.263 62 P CA 0.264 63.474 63.100 0.183 0.000 0.813 62 P CB 0.371 32.159 31.700 0.146 0.000 0.868 63 S N 1.838 117.628 115.700 0.150 0.000 2.661 63 S HA 0.510 4.983 4.470 0.004 0.000 0.285 63 S C -0.428 174.173 174.600 0.003 0.000 1.138 63 S CA -0.756 57.503 58.200 0.098 0.000 0.855 63 S CB 0.918 64.219 63.200 0.168 0.000 1.136 63 S HN 0.172 nan 8.310 nan 0.000 0.484 64 L N 2.363 123.548 121.223 -0.062 0.000 2.436 64 L HA 0.300 4.642 4.340 0.004 0.000 0.265 64 L C 1.227 178.017 176.870 -0.133 0.000 1.168 64 L CA -0.874 53.916 54.840 -0.082 0.000 0.815 64 L CB 0.290 42.297 42.059 -0.086 0.000 1.109 64 L HN 0.668 nan 8.230 nan 0.000 0.462 65 K N 1.498 121.834 120.400 -0.107 0.000 2.342 65 K HA -0.284 4.038 4.320 0.004 0.000 0.205 65 K C 0.447 176.930 176.600 -0.196 0.000 0.693 65 K CA 2.127 58.340 56.287 -0.124 0.000 0.967 65 K CB -0.810 31.633 32.500 -0.095 0.000 0.535 65 K HN 0.664 nan 8.250 nan 0.000 0.902 66 D N 0.420 120.700 120.400 -0.202 0.000 2.755 66 D HA 0.072 4.714 4.640 0.004 0.000 0.257 66 D C 1.048 177.157 176.300 -0.318 0.000 1.291 66 D CA -0.183 53.669 54.000 -0.247 0.000 0.836 66 D CB 0.576 41.273 40.800 -0.171 0.000 1.059 66 D HN 0.117 nan 8.370 nan 0.000 0.486 67 K N 0.189 120.333 120.400 -0.426 0.000 2.074 67 K HA -0.066 4.256 4.320 0.004 0.000 0.209 67 K C -0.390 175.638 176.600 -0.954 0.000 1.048 67 K CA 1.052 56.923 56.287 -0.694 0.000 0.926 67 K CB -0.118 31.882 32.500 -0.832 0.000 0.713 67 K HN 0.169 nan 8.250 nan 0.000 0.444 68 F N 0.162 119.996 119.950 -0.193 0.000 2.518 68 F HA 0.455 4.984 4.527 0.003 0.000 0.323 68 F C -0.237 175.451 175.800 -0.187 0.000 1.129 68 F CA -1.039 56.873 58.000 -0.146 0.000 0.920 68 F CB 1.602 40.597 39.000 -0.008 0.000 1.160 68 F HN -0.321 nan 8.300 nan 0.000 0.440 69 I N 5.055 125.708 120.570 0.139 0.000 2.418 69 I HA 0.434 4.606 4.170 0.004 0.000 0.287 69 I C -0.702 175.554 176.117 0.232 0.000 1.008 69 I CA -0.525 60.861 61.300 0.143 0.000 1.104 69 I CB 1.836 39.860 38.000 0.041 0.000 1.264 69 I HN 0.505 nan 8.210 nan 0.000 0.438 70 I N 5.687 126.471 120.570 0.355 0.000 2.404 70 I HA 0.423 4.595 4.170 0.004 0.000 0.293 70 I C -0.031 176.224 176.117 0.231 0.000 0.992 70 I CA -0.102 61.356 61.300 0.264 0.000 1.149 70 I CB 2.046 40.168 38.000 0.203 0.000 1.315 70 I HN 0.660 nan 8.210 nan 0.000 0.446 71 S N 6.729 122.590 115.700 0.269 0.000 2.638 71 S HA 0.784 5.257 4.470 0.004 0.000 0.274 71 S C -0.925 173.870 174.600 0.326 0.000 1.157 71 S CA -1.005 57.348 58.200 0.254 0.000 0.826 71 S CB 2.850 66.181 63.200 0.217 0.000 1.139 71 S HN 0.781 nan 8.310 nan 0.000 0.474 72 R N 0.139 120.793 120.500 0.256 0.000 2.740 72 R HA 0.661 5.003 4.340 0.004 0.000 0.273 72 R C -2.342 174.068 176.300 0.185 0.000 0.998 72 R CA -0.547 55.671 56.100 0.197 0.000 0.900 72 R CB 1.739 32.165 30.300 0.209 0.000 1.223 72 R HN 0.658 nan 8.270 nan 0.000 0.466 73 D N 1.228 121.685 120.400 0.094 0.000 2.454 73 D HA 0.249 4.891 4.640 0.004 0.000 0.247 73 D C -0.378 175.915 176.300 -0.013 0.000 1.129 73 D CA -0.595 53.462 54.000 0.094 0.000 0.877 73 D CB 1.142 42.042 40.800 0.166 0.000 1.082 73 D HN 0.500 nan 8.370 nan 0.000 0.537 74 N N 2.462 121.201 118.700 0.065 0.000 2.567 74 N HA 0.015 4.757 4.740 0.004 0.000 0.195 74 N C 0.740 176.271 175.510 0.035 0.000 1.242 74 N CA 0.348 53.459 53.050 0.102 0.000 0.884 74 N CB 0.537 39.119 38.487 0.158 0.000 1.007 74 N HN 0.516 nan 8.380 nan 0.000 0.450 75 A N -0.162 122.655 122.820 -0.005 0.000 2.108 75 A HA 0.158 4.480 4.320 0.004 0.000 0.206 75 A C 1.602 179.156 177.584 -0.050 0.000 1.212 75 A CA 0.285 52.315 52.037 -0.011 0.000 0.843 75 A CB 0.425 19.430 19.000 0.008 0.000 0.902 75 A HN 0.041 nan 8.150 nan 0.000 0.477 76 K N 0.424 120.772 120.400 -0.087 0.000 2.440 76 K HA 0.149 4.471 4.320 0.004 0.000 0.206 76 K C -0.893 175.556 176.600 -0.253 0.000 1.025 76 K CA -0.010 56.206 56.287 -0.118 0.000 1.135 76 K CB 0.312 32.778 32.500 -0.057 0.000 0.856 76 K HN 0.216 nan 8.250 nan 0.000 0.502 77 D N 1.811 121.997 120.400 -0.357 0.000 2.704 77 D HA -0.154 4.489 4.640 0.004 0.000 0.232 77 D C -0.980 174.779 176.300 -0.901 0.000 1.183 77 D CA 1.318 54.890 54.000 -0.713 0.000 0.647 77 D CB -0.777 39.793 40.800 -0.385 0.000 1.013 77 D HN 0.128 nan 8.370 nan 0.000 0.415 78 T N -0.140 113.907 114.554 -0.845 0.000 2.909 78 T HA 0.638 4.991 4.350 0.004 0.000 0.299 78 T C -0.629 173.688 174.700 -0.640 0.000 1.073 78 T CA -0.758 60.934 62.100 -0.680 0.000 0.999 78 T CB 2.112 70.644 68.868 -0.560 0.000 1.098 78 T HN 0.146 nan 8.240 nan 0.000 0.477 79 L N 2.814 123.761 121.223 -0.461 0.000 2.341 79 L HA 0.755 5.098 4.340 0.004 0.000 0.278 79 L C -1.703 175.125 176.870 -0.069 0.000 1.005 79 L CA -0.388 54.359 54.840 -0.155 0.000 0.818 79 L CB 0.886 42.965 42.059 0.035 0.000 1.259 79 L HN 0.671 nan 8.230 nan 0.000 0.418 80 Y N 4.542 125.070 120.300 0.380 0.000 2.675 80 Y HA 0.814 5.366 4.550 0.004 0.000 0.328 80 Y C -0.792 175.241 175.900 0.222 0.000 1.092 80 Y CA -1.028 57.260 58.100 0.313 0.000 1.190 80 Y CB 1.599 40.128 38.460 0.115 0.000 1.350 80 Y HN 0.562 nan 8.280 nan 0.000 0.525 81 L N 1.111 122.313 121.223 -0.034 0.000 2.737 81 L HA 0.386 4.728 4.340 0.004 0.000 0.261 81 L C -1.956 174.762 176.870 -0.253 0.000 0.949 81 L CA -0.522 54.051 54.840 -0.445 0.000 0.952 81 L CB 1.723 42.791 42.059 -1.652 0.000 1.337 81 L HN 0.682 nan 8.230 nan 0.000 0.430 82 Q N 5.653 125.407 119.800 -0.077 0.000 2.290 82 Q HA 0.709 5.051 4.340 0.004 0.000 0.259 82 Q C -0.879 175.120 176.000 -0.003 0.000 0.941 82 Q CA -0.482 55.287 55.803 -0.057 0.000 0.912 82 Q CB 2.454 31.166 28.738 -0.044 0.000 1.244 82 Q HN 0.652 nan 8.270 nan 0.000 0.441 83 I N 1.185 121.738 120.570 -0.028 0.000 2.607 83 I HA 0.519 4.692 4.170 0.004 0.000 0.305 83 I C -0.033 176.026 176.117 -0.096 0.000 0.995 83 I CA -0.728 60.566 61.300 -0.011 0.000 1.148 83 I CB 1.872 39.907 38.000 0.058 0.000 1.323 83 I HN 0.594 nan 8.210 nan 0.000 0.461 84 S N 2.537 118.141 115.700 -0.159 0.000 2.564 84 S HA 0.500 4.973 4.470 0.004 0.000 0.274 84 S C -0.839 173.677 174.600 -0.140 0.000 1.124 84 S CA -1.142 56.977 58.200 -0.135 0.000 0.869 84 S CB 1.810 64.930 63.200 -0.134 0.000 1.105 84 S HN 0.646 nan 8.310 nan 0.000 0.472 85 K N 0.324 120.665 120.400 -0.099 0.000 4.405 85 K HA -0.135 4.187 4.320 0.004 0.000 0.287 85 K C -0.008 176.544 176.600 -0.080 0.000 0.905 85 K CA 0.630 56.867 56.287 -0.084 0.000 0.867 85 K CB -1.786 30.659 32.500 -0.092 0.000 1.652 85 K HN 0.997 nan 8.250 nan 0.000 0.435 86 V N -0.167 119.714 119.914 -0.055 0.000 2.498 86 V HA 0.504 4.627 4.120 0.004 0.000 0.279 86 V C 0.587 176.677 176.094 -0.007 0.000 1.048 86 V CA -0.466 61.818 62.300 -0.028 0.000 0.967 86 V CB 1.165 32.979 31.823 -0.015 0.000 0.988 86 V HN 0.485 nan 8.190 nan 0.000 0.473 87 R N 3.168 123.675 120.500 0.011 0.000 2.893 87 R HA 0.597 4.940 4.340 0.004 0.000 0.245 87 R C 1.373 177.700 176.300 0.046 0.000 1.192 87 R CA -0.147 55.965 56.100 0.020 0.000 1.077 87 R CB 0.892 31.201 30.300 0.015 0.000 1.253 87 R HN 0.737 nan 8.270 nan 0.000 0.505 88 S N -0.315 115.413 115.700 0.046 0.000 2.474 88 S HA -0.127 4.345 4.470 0.004 0.000 0.235 88 S C 0.985 175.630 174.600 0.075 0.000 0.997 88 S CA 1.151 59.388 58.200 0.061 0.000 0.949 88 S CB -0.264 62.968 63.200 0.053 0.000 0.766 88 S HN 0.662 nan 8.310 nan 0.000 0.517 89 E N 1.284 121.526 120.200 0.071 0.000 2.472 89 E HA -0.012 4.340 4.350 0.004 0.000 0.200 89 E C 0.800 177.469 176.600 0.115 0.000 1.046 89 E CA 0.902 57.351 56.400 0.081 0.000 0.871 89 E CB -0.143 29.600 29.700 0.071 0.000 0.806 89 E HN 0.581 nan 8.360 nan 0.000 0.533 90 D N -0.740 119.742 120.400 0.136 0.000 2.360 90 D HA 0.002 4.644 4.640 0.004 0.000 0.210 90 D C -0.133 176.311 176.300 0.241 0.000 1.047 90 D CA 0.303 54.435 54.000 0.219 0.000 0.854 90 D CB 0.212 41.137 40.800 0.209 0.000 0.936 90 D HN -0.076 nan 8.370 nan 0.000 0.514 91 T N 1.622 116.271 114.554 0.158 0.000 2.800 91 T HA 0.445 4.798 4.350 0.004 0.000 0.266 91 T C 0.054 174.851 174.700 0.162 0.000 0.939 91 T CA 0.133 62.319 62.100 0.143 0.000 1.199 91 T CB -0.103 68.829 68.868 0.106 0.000 0.899 91 T HN 0.128 nan 8.240 nan 0.000 0.555 92 A N 3.599 126.567 122.820 0.247 0.000 2.536 92 A HA 0.683 5.005 4.320 0.004 0.000 0.293 92 A C -1.750 176.006 177.584 0.287 0.000 1.119 92 A CA -0.882 51.281 52.037 0.210 0.000 0.654 92 A CB 0.837 19.881 19.000 0.073 0.000 1.291 92 A HN 0.560 nan 8.150 nan 0.000 0.439 93 L N 1.239 122.528 121.223 0.110 0.000 2.255 93 L HA 0.568 4.911 4.340 0.004 0.000 0.289 93 L C -1.464 175.366 176.870 -0.066 0.000 1.046 93 L CA -0.196 54.647 54.840 0.005 0.000 0.816 93 L CB -0.624 41.350 42.059 -0.140 0.000 1.197 93 L HN 0.505 nan 8.230 nan 0.000 0.427 94 Y N 5.387 125.576 120.300 -0.185 0.000 2.404 94 Y HA 0.377 4.929 4.550 0.003 0.000 0.344 94 Y C -0.603 175.302 175.900 0.008 0.000 0.970 94 Y CA -0.706 57.358 58.100 -0.061 0.000 1.180 94 Y CB 0.701 39.197 38.460 0.058 0.000 1.138 94 Y HN 0.462 nan 8.280 nan 0.000 0.510 95 Y N 2.287 122.744 120.300 0.262 0.000 2.352 95 Y HA 0.465 5.017 4.550 0.003 0.000 0.326 95 Y C 0.505 176.326 175.900 -0.132 0.000 1.166 95 Y CA -1.567 56.594 58.100 0.102 0.000 1.182 95 Y CB 0.964 39.465 38.460 0.068 0.000 1.216 95 Y HN 0.616 nan 8.280 nan 0.000 0.474 96 c N 0.368 118.857 118.600 -0.184 0.000 2.529 96 c HA 1.035 5.607 4.570 0.004 0.000 0.329 96 c C 0.148 173.956 174.090 -0.470 0.000 1.194 96 c CA -0.728 55.213 56.329 -0.647 0.000 1.779 96 c CB 0.585 42.467 42.510 -1.048 0.000 2.322 96 c HN 1.046 nan 8.230 nan 0.000 0.500 97 A N 1.843 124.373 122.820 -0.484 0.000 2.726 97 A HA 0.995 5.317 4.320 0.004 0.000 0.248 97 A C -0.746 176.769 177.584 -0.114 0.000 1.249 97 A CA -0.775 51.034 52.037 -0.379 0.000 0.846 97 A CB 1.347 20.037 19.000 -0.518 0.000 1.391 97 A HN 1.075 nan 8.150 nan 0.000 0.497 98 R N -0.010 120.512 120.500 0.036 0.000 2.584 98 R HA 0.561 4.903 4.340 0.004 0.000 0.276 98 R C -2.280 174.212 176.300 0.320 0.000 1.046 98 R CA -0.451 55.758 56.100 0.183 0.000 0.906 98 R CB 1.208 31.544 30.300 0.059 0.000 1.215 98 R HN 0.663 nan 8.270 nan 0.000 0.449 99 L N 4.514 125.980 121.223 0.405 0.000 2.296 99 L HA 0.551 4.893 4.340 0.004 0.000 0.286 99 L C -1.030 176.057 176.870 0.362 0.000 1.023 99 L CA -0.710 54.381 54.840 0.418 0.000 0.812 99 L CB 1.344 43.665 42.059 0.436 0.000 1.223 99 L HN 0.626 nan 8.230 nan 0.000 0.421 100 Y N 2.787 123.060 120.300 -0.045 0.000 2.728 100 Y HA 0.591 5.144 4.550 0.004 0.000 0.330 100 Y C -1.061 173.989 175.900 -1.417 0.000 1.234 100 Y CA -0.886 56.850 58.100 -0.607 0.000 1.070 100 Y CB 2.182 40.424 38.460 -0.364 0.000 1.300 100 Y HN 0.429 nan 8.280 nan 0.000 0.467 101 Y N -1.278 118.103 120.300 -1.532 0.000 2.597 101 Y HA 0.779 5.331 4.550 0.003 0.000 0.340 101 Y C -0.022 175.570 175.900 -0.514 0.000 1.097 101 Y CA -0.858 56.429 58.100 -1.355 0.000 1.037 101 Y CB 1.116 38.584 38.460 -1.654 0.000 1.305 101 Y HN 0.599 nan 8.280 nan 0.000 0.463 102 G N 0.173 108.920 108.800 -0.088 0.000 2.600 102 G HA2 -0.010 3.952 3.960 0.004 0.000 0.225 102 G HA3 -0.010 3.952 3.960 0.004 0.000 0.225 102 G C 0.274 175.145 174.900 -0.048 0.000 1.623 102 G CA 0.080 45.136 45.100 -0.073 0.000 0.903 102 G HN 0.621 nan 8.290 nan 0.000 0.574 103 Y N 0.842 121.061 120.300 -0.134 0.000 2.314 103 Y HA 0.266 4.818 4.550 0.003 0.000 0.293 103 Y C 2.253 177.965 175.900 -0.313 0.000 1.129 103 Y CA 0.642 58.601 58.100 -0.234 0.000 1.201 103 Y CB 0.136 38.371 38.460 -0.375 0.000 0.999 103 Y HN 0.456 nan 8.280 nan 0.000 0.541 104 G N -2.492 106.181 108.800 -0.211 0.000 2.731 104 G HA2 -0.127 3.835 3.960 0.004 0.000 0.219 104 G HA3 -0.127 3.835 3.960 0.004 0.000 0.219 104 G C -0.866 174.055 174.900 0.034 0.000 0.989 104 G CA -0.706 44.158 45.100 -0.394 0.000 0.871 104 G HN 0.044 nan 8.290 nan 0.000 0.591 105 Y N 0.817 120.984 120.300 -0.223 0.000 2.721 105 Y HA 0.532 5.085 4.550 0.004 0.000 0.328 105 Y C 0.289 176.103 175.900 -0.144 0.000 1.003 105 Y CA -2.538 55.515 58.100 -0.078 0.000 1.275 105 Y CB -0.513 37.932 38.460 -0.025 0.000 1.097 105 Y HN 0.217 nan 8.280 nan 0.000 0.514 106 W N 3.953 125.112 121.300 -0.235 0.000 2.377 106 W HA 0.126 4.790 4.660 0.007 0.000 0.341 106 W C 0.058 176.320 176.519 -0.428 0.000 1.240 106 W CA -0.133 56.944 57.345 -0.447 0.000 1.311 106 W CB -0.444 28.738 29.460 -0.464 0.000 1.175 106 W HN 0.412 nan 8.180 nan 0.000 0.571 107 Y N -0.747 119.525 120.300 -0.047 0.000 2.633 107 Y HA 0.680 5.232 4.550 0.004 0.000 0.339 107 Y C -0.882 174.925 175.900 -0.155 0.000 1.045 107 Y CA -3.756 54.233 58.100 -0.185 0.000 1.098 107 Y CB 0.327 38.768 38.460 -0.032 0.000 1.296 107 Y HN 0.250 nan 8.280 nan 0.000 0.494 108 F N 2.185 122.460 119.950 0.542 0.000 2.406 108 F HA 0.172 4.700 4.527 0.003 0.000 0.358 108 F C 1.189 177.306 175.800 0.527 0.000 1.161 108 F CA -0.426 57.823 58.000 0.415 0.000 1.185 108 F CB 0.322 39.535 39.000 0.355 0.000 1.421 108 F HN 0.710 nan 8.300 nan 0.000 0.576 109 D N 2.273 123.051 120.400 0.629 0.000 2.137 109 D HA -0.166 4.476 4.640 0.004 0.000 0.193 109 D C 0.234 176.723 176.300 0.315 0.000 0.993 109 D CA 1.567 55.819 54.000 0.421 0.000 0.846 109 D CB 0.266 41.317 40.800 0.419 0.000 0.990 109 D HN 0.092 nan 8.370 nan 0.000 0.448 110 V N 0.060 120.121 119.914 0.244 0.000 2.487 110 V HA 0.400 4.522 4.120 0.004 0.000 0.298 110 V C -0.347 175.860 176.094 0.190 0.000 1.028 110 V CA -1.130 61.301 62.300 0.220 0.000 0.860 110 V CB 1.220 33.070 31.823 0.044 0.000 0.991 110 V HN 0.156 nan 8.190 nan 0.000 0.427 111 W N 2.241 123.530 121.300 -0.019 0.000 2.154 111 W HA 0.816 5.479 4.660 0.005 0.000 0.486 111 W C 0.904 177.420 176.519 -0.006 0.000 1.940 111 W CA 0.152 57.467 57.345 -0.049 0.000 2.166 111 W CB 0.563 29.921 29.460 -0.171 0.000 1.738 111 W HN 0.816 nan 8.180 nan 0.000 0.741 112 G N -1.395 107.554 108.800 0.248 0.000 3.015 112 G HA2 0.533 4.495 3.960 0.004 0.000 0.281 112 G HA3 0.533 4.495 3.960 0.004 0.000 0.281 112 G C -0.197 174.885 174.900 0.302 0.000 1.386 112 G CA -0.195 45.026 45.100 0.203 0.000 0.959 112 G HN 0.582 nan 8.290 nan 0.000 0.522 113 A N -1.473 121.494 122.820 0.244 0.000 1.970 113 A HA 0.528 4.850 4.320 0.004 0.000 0.216 113 A C 1.562 179.347 177.584 0.335 0.000 1.170 113 A CA 1.669 53.865 52.037 0.265 0.000 0.645 113 A CB -0.881 18.214 19.000 0.159 0.000 0.816 113 A HN 2.666 nan 8.150 nan 0.000 0.447 114 G N -0.050 108.909 108.800 0.265 0.000 3.137 114 G HA2 0.054 4.016 3.960 0.004 0.000 0.686 114 G HA3 0.054 4.016 3.960 0.004 0.000 0.686 114 G C -0.051 174.888 174.900 0.064 0.000 0.988 114 G CA -0.155 45.029 45.100 0.140 0.000 0.789 114 G HN 1.255 nan 8.290 nan 0.000 0.544 115 T N 0.125 114.734 114.554 0.093 0.000 2.849 115 T HA 0.727 5.079 4.350 0.004 0.000 0.284 115 T C 0.518 175.237 174.700 0.033 0.000 1.004 115 T CA 0.158 62.293 62.100 0.059 0.000 1.021 115 T CB 1.708 70.613 68.868 0.062 0.000 1.013 115 T HN 0.982 nan 8.240 nan 0.000 0.527 116 T N 1.335 115.895 114.554 0.009 0.000 2.779 116 T HA 0.555 4.907 4.350 0.004 0.000 0.280 116 T C -0.282 174.405 174.700 -0.021 0.000 0.987 116 T CA -0.674 61.433 62.100 0.011 0.000 0.966 116 T CB 1.273 70.141 68.868 -0.001 0.000 0.933 116 T HN 0.552 nan 8.240 nan 0.000 0.442 117 V N 3.386 123.289 119.914 -0.018 0.000 2.547 117 V HA 0.638 4.761 4.120 0.004 0.000 0.299 117 V C 0.189 176.295 176.094 0.020 0.000 1.040 117 V CA -0.619 61.642 62.300 -0.065 0.000 0.913 117 V CB 1.936 33.629 31.823 -0.218 0.000 0.992 117 V HN 1.024 nan 8.190 nan 0.000 0.449 118 T N 3.088 117.653 114.554 0.019 0.000 2.861 118 T HA 0.591 4.943 4.350 0.004 0.000 0.287 118 T C -0.724 174.019 174.700 0.072 0.000 1.003 118 T CA -0.474 61.659 62.100 0.054 0.000 0.977 118 T CB 1.834 70.726 68.868 0.039 0.000 0.996 118 T HN 0.316 nan 8.240 nan 0.000 0.448 119 V N 2.588 122.557 119.914 0.090 0.000 2.305 119 V HA 0.731 4.853 4.120 0.004 0.000 0.275 119 V C -0.160 175.991 176.094 0.096 0.000 1.020 119 V CA -0.335 62.012 62.300 0.079 0.000 0.811 119 V CB 0.884 32.744 31.823 0.062 0.000 1.031 119 V HN 0.966 nan 8.190 nan 0.000 0.439 120 S N 2.562 118.329 115.700 0.112 0.000 2.625 120 S HA 0.537 5.009 4.470 0.004 0.000 0.271 120 S C 0.823 175.440 174.600 0.030 0.000 1.161 120 S CA 0.104 58.361 58.200 0.094 0.000 0.820 120 S CB 2.384 65.707 63.200 0.205 0.000 1.137 120 S HN 0.457 nan 8.310 nan 0.000 0.470 121 S N 1.119 116.792 115.700 -0.044 0.000 2.404 121 S HA 0.352 4.824 4.470 0.004 0.000 0.223 121 S C 1.040 175.533 174.600 -0.177 0.000 1.040 121 S CA 0.452 58.599 58.200 -0.087 0.000 0.957 121 S CB -0.529 62.620 63.200 -0.085 0.000 0.826 121 S HN 1.065 nan 8.310 nan 0.000 0.491 122 A N 2.723 125.338 122.820 -0.340 0.000 2.583 122 A HA 0.136 4.458 4.320 0.004 0.000 0.231 122 A C 0.386 177.679 177.584 -0.485 0.000 1.065 122 A CA 0.452 52.132 52.037 -0.595 0.000 0.760 122 A CB 0.131 18.377 19.000 -1.255 0.000 1.001 122 A HN 0.232 nan 8.150 nan 0.000 0.509 123 K N 1.116 121.301 120.400 -0.359 0.000 2.123 123 K HA 0.341 4.663 4.320 0.004 0.000 0.259 123 K C 0.042 176.622 176.600 -0.034 0.000 0.960 123 K CA -0.406 55.797 56.287 -0.140 0.000 0.872 123 K CB 1.174 33.618 32.500 -0.094 0.000 1.079 123 K HN 0.722 nan 8.250 nan 0.000 0.440 124 T N 1.804 116.416 114.554 0.096 0.000 2.933 124 T HA 0.027 4.379 4.350 0.004 0.000 0.306 124 T C -0.048 174.700 174.700 0.081 0.000 1.045 124 T CA 0.766 62.968 62.100 0.171 0.000 1.143 124 T CB 0.157 69.084 68.868 0.098 0.000 1.003 124 T HN 0.397 nan 8.240 nan 0.000 0.540 125 T N 5.855 120.471 114.554 0.103 0.000 3.293 125 T HA 0.347 4.699 4.350 0.004 0.000 0.320 125 T C -2.687 172.026 174.700 0.023 0.000 0.995 125 T CA -0.981 61.150 62.100 0.051 0.000 1.041 125 T CB 1.681 70.598 68.868 0.081 0.000 1.058 125 T HN 0.309 nan 8.240 nan 0.000 0.453 126 P HA 0.119 nan 4.420 nan 0.000 0.263 126 P C -2.702 174.637 177.300 0.066 0.000 1.175 126 P CA -0.846 62.217 63.100 -0.063 0.000 0.761 126 P CB -0.201 31.469 31.700 -0.050 0.000 0.794 127 P HA 0.215 nan 4.420 nan 0.000 0.285 127 P C -0.564 176.692 177.300 -0.073 0.000 1.269 127 P CA -0.542 62.598 63.100 0.067 0.000 0.844 127 P CB 1.089 32.762 31.700 -0.045 0.000 1.094 128 S N 0.200 115.806 115.700 -0.157 0.000 2.480 128 S HA 0.400 4.872 4.470 0.004 0.000 0.286 128 S C -0.219 174.050 174.600 -0.553 0.000 1.180 128 S CA -0.536 57.448 58.200 -0.360 0.000 1.075 128 S CB 0.399 63.314 63.200 -0.474 0.000 0.996 128 S HN 0.177 nan 8.310 nan 0.000 0.487 129 V N 5.177 124.813 119.914 -0.463 0.000 2.370 129 V HA 0.427 4.550 4.120 0.004 0.000 0.283 129 V C -1.338 174.621 176.094 -0.224 0.000 1.023 129 V CA -0.723 61.377 62.300 -0.332 0.000 0.857 129 V CB 0.451 32.172 31.823 -0.171 0.000 0.985 129 V HN 0.726 nan 8.190 nan 0.000 0.443 130 Y N 6.047 126.337 120.300 -0.016 0.000 2.328 130 Y HA 0.499 5.051 4.550 0.004 0.000 0.336 130 Y C -2.190 173.712 175.900 0.005 0.000 0.960 130 Y CA -3.607 54.494 58.100 0.000 0.000 1.134 130 Y CB 1.990 40.456 38.460 0.009 0.000 1.166 130 Y HN 0.433 nan 8.280 nan 0.000 0.464 131 P HA 0.183 nan 4.420 nan 0.000 0.276 131 P C -0.774 176.593 177.300 0.113 0.000 1.243 131 P CA -0.054 63.123 63.100 0.128 0.000 0.768 131 P CB 1.273 33.046 31.700 0.121 0.000 0.856 132 L N 3.519 124.801 121.223 0.098 0.000 2.287 132 L HA 0.530 4.872 4.340 0.004 0.000 0.280 132 L C 0.655 177.535 176.870 0.017 0.000 1.055 132 L CA -0.470 54.408 54.840 0.063 0.000 0.863 132 L CB 0.815 42.913 42.059 0.065 0.000 1.245 132 L HN 0.391 nan 8.230 nan 0.000 0.432 133 A N 4.558 127.394 122.820 0.028 0.000 2.325 133 A HA 0.859 5.181 4.320 0.004 0.000 0.333 133 A C -2.389 175.212 177.584 0.030 0.000 1.155 133 A CA -1.612 50.431 52.037 0.010 0.000 0.814 133 A CB 0.492 19.579 19.000 0.145 0.000 1.206 133 A HN 0.415 nan 8.150 nan 0.000 0.482 134 P HA 0.157 nan 4.420 nan 0.000 0.266 134 P C 0.856 178.203 177.300 0.078 0.000 1.186 134 P CA 0.656 63.786 63.100 0.050 0.000 0.767 134 P CB 0.436 32.191 31.700 0.092 0.000 0.820 135 G N 0.649 109.482 108.800 0.055 0.000 2.527 135 G HA2 0.014 3.976 3.960 0.004 0.000 0.279 135 G HA3 0.014 3.976 3.960 0.004 0.000 0.279 135 G C 1.105 176.042 174.900 0.061 0.000 1.374 135 G CA -0.159 44.971 45.100 0.050 0.000 1.053 135 G HN 0.435 nan 8.290 nan 0.000 0.539 136 S N -0.650 115.078 115.700 0.047 0.000 2.458 136 S HA 0.151 4.623 4.470 0.004 0.000 0.223 136 S C 2.067 176.691 174.600 0.040 0.000 1.019 136 S CA 0.617 58.844 58.200 0.046 0.000 0.937 136 S CB -0.015 63.205 63.200 0.034 0.000 0.788 136 S HN 0.805 nan 8.310 nan 0.000 0.511 137 A N 1.379 124.219 122.820 0.035 0.000 2.503 137 A HA 0.626 4.948 4.320 0.004 0.000 0.263 137 A C 0.738 178.344 177.584 0.036 0.000 1.360 137 A CA -0.140 51.915 52.037 0.030 0.000 0.969 137 A CB -0.763 18.252 19.000 0.024 0.000 1.000 137 A HN 0.380 nan 8.150 nan 0.000 0.530 138 A N 0.743 123.593 122.820 0.050 0.000 2.526 138 A HA 0.394 4.716 4.320 0.004 0.000 0.287 138 A C 1.075 178.691 177.584 0.053 0.000 1.232 138 A CA 0.492 52.566 52.037 0.062 0.000 0.900 138 A CB -0.757 18.302 19.000 0.099 0.000 1.077 138 A HN 1.435 nan 8.150 nan 0.000 0.535 139 A N 3.646 126.491 122.820 0.041 0.000 3.065 139 A HA 0.439 4.761 4.320 0.004 0.000 0.262 139 A C 1.179 178.787 177.584 0.039 0.000 1.901 139 A CA 0.371 52.428 52.037 0.034 0.000 1.475 139 A CB -1.111 17.904 19.000 0.025 0.000 0.984 139 A HN 1.938 nan 8.150 nan 0.000 0.618 140 A N 1.214 124.064 122.820 0.050 0.000 2.899 140 A HA 0.424 4.747 4.320 0.004 0.000 0.290 140 A C 1.109 178.718 177.584 0.042 0.000 1.768 140 A CA 0.684 52.757 52.037 0.059 0.000 1.304 140 A CB -1.021 18.019 19.000 0.067 0.000 0.990 140 A HN 1.382 nan 8.150 nan 0.000 0.596 141 A N 1.915 124.756 122.820 0.035 0.000 2.450 141 A HA 0.617 4.940 4.320 0.004 0.000 0.281 141 A C 1.914 179.512 177.584 0.022 0.000 1.372 141 A CA 0.325 52.376 52.037 0.023 0.000 0.886 141 A CB -0.566 18.443 19.000 0.016 0.000 1.462 141 A HN 1.561 nan 8.150 nan 0.000 0.514 142 S N -0.528 115.180 115.700 0.013 0.000 2.389 142 S HA -0.152 4.320 4.470 0.004 0.000 0.229 142 S C 0.930 175.536 174.600 0.010 0.000 1.048 142 S CA 1.659 59.864 58.200 0.009 0.000 1.117 142 S CB -0.603 62.598 63.200 0.002 0.000 1.020 142 S HN 0.522 nan 8.310 nan 0.000 0.430 143 M N 1.173 120.773 119.600 0.001 0.000 2.444 143 M HA 0.681 5.163 4.480 0.004 0.000 0.319 143 M C -0.580 175.718 176.300 -0.003 0.000 1.183 143 M CA -0.918 54.376 55.300 -0.010 0.000 1.032 143 M CB 1.421 34.003 32.600 -0.031 0.000 1.569 143 M HN 0.250 nan 8.290 nan 0.000 0.468 144 V N 1.512 121.415 119.914 -0.017 0.000 2.623 144 V HA 0.485 4.607 4.120 0.004 0.000 0.304 144 V C -0.651 175.372 176.094 -0.118 0.000 1.054 144 V CA -0.230 62.057 62.300 -0.022 0.000 0.882 144 V CB 2.268 34.135 31.823 0.073 0.000 1.002 144 V HN 0.961 nan 8.190 nan 0.000 0.424 145 T N 7.742 122.220 114.554 -0.126 0.000 2.909 145 T HA 0.719 5.071 4.350 0.004 0.000 0.286 145 T C -0.141 174.416 174.700 -0.239 0.000 1.002 145 T CA -0.047 61.951 62.100 -0.170 0.000 1.074 145 T CB 1.069 69.882 68.868 -0.091 0.000 0.984 145 T HN 0.563 nan 8.240 nan 0.000 0.495 146 L N 0.671 121.728 121.223 -0.276 0.000 2.542 146 L HA 0.908 5.250 4.340 0.004 0.000 0.239 146 L C 0.406 177.237 176.870 -0.066 0.000 1.256 146 L CA -1.185 53.495 54.840 -0.267 0.000 1.282 146 L CB 1.025 42.802 42.059 -0.471 0.000 1.667 146 L HN 0.883 nan 8.230 nan 0.000 0.484 147 G N -0.347 108.535 108.800 0.136 0.000 2.340 147 G HA2 0.251 4.214 3.960 0.004 0.000 0.527 147 G HA3 0.251 4.214 3.960 0.004 0.000 0.527 147 G C -1.424 173.666 174.900 0.317 0.000 1.381 147 G CA -0.417 44.981 45.100 0.497 0.000 1.001 147 G HN 1.028 nan 8.290 nan 0.000 0.626 148 c N -0.875 117.851 118.600 0.210 0.000 2.707 148 c HA 0.876 5.448 4.570 0.004 0.000 0.313 148 c C -0.301 173.806 174.090 0.028 0.000 1.209 148 c CA -1.272 55.093 56.329 0.059 0.000 1.635 148 c CB 1.161 43.627 42.510 -0.072 0.000 2.206 148 c HN 1.488 nan 8.230 nan 0.000 0.485 149 L N 3.284 124.529 121.223 0.037 0.000 2.272 149 L HA 0.578 4.920 4.340 0.004 0.000 0.284 149 L C -0.334 176.491 176.870 -0.074 0.000 1.045 149 L CA -0.441 54.411 54.840 0.019 0.000 0.842 149 L CB 0.783 42.907 42.059 0.108 0.000 1.224 149 L HN 0.724 nan 8.230 nan 0.000 0.430 150 V N 6.636 126.488 119.914 -0.103 0.000 2.339 150 V HA 0.351 4.473 4.120 0.004 0.000 0.261 150 V C 0.292 176.342 176.094 -0.074 0.000 1.058 150 V CA -0.380 61.812 62.300 -0.181 0.000 0.897 150 V CB 0.443 32.102 31.823 -0.272 0.000 1.052 150 V HN 0.833 nan 8.190 nan 0.000 0.480 151 K N 3.533 123.897 120.400 -0.060 0.000 2.350 151 K HA 0.786 5.109 4.320 0.004 0.000 0.241 151 K C 0.539 177.229 176.600 0.150 0.000 0.994 151 K CA -0.046 56.304 56.287 0.105 0.000 0.839 151 K CB 2.096 34.645 32.500 0.082 0.000 1.244 151 K HN 0.715 nan 8.250 nan 0.000 0.443 152 G N 1.000 109.944 108.800 0.239 0.000 2.149 152 G HA2 -0.265 3.698 3.960 0.004 0.000 0.235 152 G HA3 -0.265 3.698 3.960 0.004 0.000 0.235 152 G C -0.641 174.439 174.900 0.300 0.000 1.018 152 G CA 0.888 46.110 45.100 0.204 0.000 0.728 152 G HN 0.806 nan 8.290 nan 0.000 0.508 153 Y N -2.386 118.016 120.300 0.170 0.000 2.659 153 Y HA 0.882 5.434 4.550 0.004 0.000 0.333 153 Y C -0.484 175.656 175.900 0.402 0.000 1.064 153 Y CA -2.330 55.929 58.100 0.265 0.000 1.141 153 Y CB 1.681 40.351 38.460 0.350 0.000 1.316 153 Y HN 0.526 nan 8.280 nan 0.000 0.509 154 F N 2.506 122.541 119.950 0.142 0.000 2.680 154 F HA 0.492 5.020 4.527 0.003 0.000 0.315 154 F C -3.004 172.962 175.800 0.278 0.000 1.099 154 F CA -1.703 56.332 58.000 0.058 0.000 1.033 154 F CB 2.135 41.086 39.000 -0.082 0.000 1.285 154 F HN 0.437 nan 8.300 nan 0.000 0.457 155 P HA 0.260 nan 4.420 nan 0.000 0.338 155 P C -1.077 176.106 177.300 -0.195 0.000 1.308 155 P CA -0.070 62.643 63.100 -0.646 0.000 0.753 155 P CB 1.189 32.636 31.700 -0.421 0.000 1.579 156 E N -0.052 120.010 120.200 -0.229 0.000 2.283 156 E HA 0.423 4.775 4.350 0.004 0.000 0.267 156 E C -1.809 174.707 176.600 -0.140 0.000 1.045 156 E CA -1.384 54.880 56.400 -0.226 0.000 0.884 156 E CB 0.418 29.926 29.700 -0.321 0.000 1.106 156 E HN 0.442 nan 8.360 nan 0.000 0.408 157 P HA 0.391 nan 4.420 nan 0.000 0.290 157 P C -0.905 176.250 177.300 -0.243 0.000 1.307 157 P CA -0.634 62.373 63.100 -0.155 0.000 0.948 157 P CB 1.589 33.223 31.700 -0.110 0.000 1.312 158 V N -2.456 117.321 119.914 -0.228 0.000 2.919 158 V HA 0.905 5.027 4.120 0.004 0.000 0.316 158 V C 0.030 176.007 176.094 -0.195 0.000 1.077 158 V CA -0.717 61.387 62.300 -0.327 0.000 0.977 158 V CB 1.205 32.727 31.823 -0.502 0.000 1.039 158 V HN 0.874 nan 8.190 nan 0.000 0.441 159 T N -0.586 113.868 114.554 -0.167 0.000 2.893 159 T HA 0.812 5.164 4.350 0.004 0.000 0.293 159 T C -1.117 173.501 174.700 -0.138 0.000 1.027 159 T CA -0.610 61.421 62.100 -0.116 0.000 0.988 159 T CB 1.663 70.484 68.868 -0.078 0.000 1.043 159 T HN 0.915 nan 8.240 nan 0.000 0.461 160 V N 3.294 123.131 119.914 -0.127 0.000 2.623 160 V HA 0.798 4.920 4.120 0.004 0.000 0.304 160 V C 0.255 176.249 176.094 -0.166 0.000 1.054 160 V CA -0.594 61.591 62.300 -0.192 0.000 0.882 160 V CB 1.803 33.486 31.823 -0.233 0.000 1.002 160 V HN 1.346 nan 8.190 nan 0.000 0.424 161 T N -0.150 114.275 114.554 -0.215 0.000 2.864 161 T HA 0.776 5.128 4.350 0.004 0.000 0.289 161 T C -1.507 173.069 174.700 -0.207 0.000 1.082 161 T CA -0.751 61.294 62.100 -0.092 0.000 1.009 161 T CB 2.042 70.903 68.868 -0.011 0.000 1.234 161 T HN 0.428 nan 8.240 nan 0.000 0.526 162 W N 0.785 122.082 121.300 -0.005 0.000 2.632 162 W HA 0.562 5.225 4.660 0.004 0.000 0.328 162 W C 0.584 177.105 176.519 0.003 0.000 1.044 162 W CA -0.537 56.806 57.345 -0.003 0.000 1.225 162 W CB 0.841 30.296 29.460 -0.010 0.000 1.396 162 W HN 0.811 nan 8.180 nan 0.000 0.499 163 N N 1.416 120.257 118.700 0.235 0.000 2.653 163 N HA -0.286 4.456 4.740 0.004 0.000 0.248 163 N C 0.125 175.692 175.510 0.094 0.000 1.154 163 N CA 2.056 55.194 53.050 0.147 0.000 0.780 163 N CB -1.205 37.374 38.487 0.154 0.000 1.155 163 N HN 0.558 nan 8.380 nan 0.000 0.570 164 S N -4.122 111.625 115.700 0.078 0.000 3.239 164 S HA 0.015 4.487 4.470 0.004 0.000 0.274 164 S C 1.107 175.740 174.600 0.054 0.000 1.320 164 S CA 1.146 59.373 58.200 0.046 0.000 0.848 164 S CB -1.503 61.718 63.200 0.035 0.000 1.075 164 S HN 1.350 nan 8.310 nan 0.000 0.699 165 G N 1.008 109.859 108.800 0.085 0.000 2.349 165 G HA2 -0.321 3.641 3.960 0.004 0.000 0.213 165 G HA3 -0.321 3.641 3.960 0.004 0.000 0.213 165 G C 0.941 175.887 174.900 0.077 0.000 1.044 165 G CA 0.684 45.832 45.100 0.079 0.000 0.633 165 G HN 1.771 nan 8.290 nan 0.000 0.506 166 S N -0.182 115.559 115.700 0.068 0.000 2.559 166 S HA 0.227 4.699 4.470 0.004 0.000 0.250 166 S C 0.918 175.552 174.600 0.056 0.000 0.977 166 S CA 1.477 59.710 58.200 0.054 0.000 0.958 166 S CB 0.195 63.426 63.200 0.051 0.000 0.751 166 S HN 1.276 nan 8.310 nan 0.000 0.534 167 L N 0.792 122.063 121.223 0.081 0.000 2.488 167 L HA 0.734 5.076 4.340 0.004 0.000 0.250 167 L C 0.305 177.205 176.870 0.051 0.000 1.280 167 L CA -0.479 54.392 54.840 0.052 0.000 0.929 167 L CB 0.214 42.321 42.059 0.080 0.000 1.200 167 L HN 0.157 nan 8.230 nan 0.000 0.495 168 A N 2.759 125.593 122.820 0.023 0.000 2.390 168 A HA 0.775 5.097 4.320 0.004 0.000 0.232 168 A C 0.766 178.340 177.584 -0.017 0.000 1.233 168 A CA 0.450 52.501 52.037 0.025 0.000 0.907 168 A CB 0.210 19.230 19.000 0.034 0.000 0.967 168 A HN 0.661 nan 8.150 nan 0.000 0.512 169 A N -0.948 121.839 122.820 -0.054 0.000 2.303 169 A HA 0.580 4.902 4.320 0.004 0.000 0.320 169 A C 0.980 178.482 177.584 -0.136 0.000 1.192 169 A CA 0.083 52.074 52.037 -0.076 0.000 0.821 169 A CB 0.189 19.153 19.000 -0.060 0.000 1.188 169 A HN 1.717 nan 8.150 nan 0.000 0.492 170 G N 0.942 109.641 108.800 -0.168 0.000 2.144 170 G HA2 -0.096 3.867 3.960 0.004 0.000 0.218 170 G HA3 -0.096 3.867 3.960 0.004 0.000 0.218 170 G C -0.048 174.653 174.900 -0.331 0.000 0.988 170 G CA 0.034 44.976 45.100 -0.263 0.000 0.659 170 G HN 1.328 nan 8.290 nan 0.000 0.522 171 V N 2.590 122.374 119.914 -0.217 0.000 2.348 171 V HA 0.533 4.655 4.120 0.004 0.000 0.270 171 V C -0.174 175.946 176.094 0.044 0.000 1.037 171 V CA -0.745 61.500 62.300 -0.092 0.000 0.872 171 V CB 1.109 32.956 31.823 0.040 0.000 1.002 171 V HN 0.340 nan 8.190 nan 0.000 0.464 172 H N 2.788 121.867 119.070 0.015 0.000 2.511 172 H HA 0.516 5.074 4.556 0.004 0.000 0.328 172 H C -0.017 175.333 175.328 0.036 0.000 1.044 172 H CA -0.634 55.359 56.048 -0.092 0.000 1.212 172 H CB 1.769 31.419 29.762 -0.186 0.000 1.428 172 H HN 0.499 nan 8.280 nan 0.000 0.483 173 T N 6.126 120.719 114.554 0.065 0.000 3.327 173 T HA 0.238 4.591 4.350 0.004 0.000 0.373 173 T C 0.367 175.148 174.700 0.135 0.000 1.589 173 T CA -0.550 61.662 62.100 0.187 0.000 1.497 173 T CB -0.593 68.356 68.868 0.135 0.000 1.032 173 T HN 0.290 nan 8.240 nan 0.000 0.640 174 F N 2.003 121.973 119.950 0.032 0.000 2.703 174 F HA 0.162 4.691 4.527 0.003 0.000 0.324 174 F C -1.566 174.232 175.800 -0.002 0.000 1.174 174 F CA -1.174 56.827 58.000 0.002 0.000 1.367 174 F CB -0.366 38.640 39.000 0.010 0.000 1.065 174 F HN 0.229 nan 8.300 nan 0.000 0.633 175 P HA 0.371 nan 4.420 nan 0.000 0.283 175 P C -1.308 176.045 177.300 0.088 0.000 1.278 175 P CA -0.633 62.519 63.100 0.087 0.000 0.834 175 P CB 0.920 32.644 31.700 0.040 0.000 1.150 176 A N 0.605 123.433 122.820 0.013 0.000 2.371 176 A HA 0.507 4.829 4.320 0.004 0.000 0.257 176 A C -0.082 177.535 177.584 0.056 0.000 1.089 176 A CA -0.196 51.853 52.037 0.019 0.000 0.794 176 A CB -0.227 18.684 19.000 -0.149 0.000 1.029 176 A HN 0.429 nan 8.150 nan 0.000 0.488 177 V N 1.189 121.197 119.914 0.157 0.000 2.487 177 V HA 0.678 4.801 4.120 0.004 0.000 0.298 177 V C -0.417 175.853 176.094 0.293 0.000 1.028 177 V CA -1.060 61.352 62.300 0.187 0.000 0.860 177 V CB 1.075 32.971 31.823 0.121 0.000 0.991 177 V HN 0.846 nan 8.190 nan 0.000 0.427 178 L N 4.003 125.413 121.223 0.313 0.000 2.395 178 L HA 0.672 5.014 4.340 0.004 0.000 0.269 178 L C -0.141 176.749 176.870 0.033 0.000 1.133 178 L CA 0.614 55.518 54.840 0.106 0.000 0.812 178 L CB 1.029 43.090 42.059 0.004 0.000 1.125 178 L HN 1.138 nan 8.230 nan 0.000 0.452 179 Q N 4.339 124.119 119.800 -0.034 0.000 2.598 179 Q HA 0.432 4.774 4.340 0.004 0.000 0.237 179 Q C -0.713 175.266 176.000 -0.035 0.000 0.914 179 Q CA -0.001 55.795 55.803 -0.012 0.000 1.065 179 Q CB 0.834 29.585 28.738 0.022 0.000 1.586 179 Q HN 1.254 nan 8.270 nan 0.000 0.484 180 A N 2.812 125.609 122.820 -0.039 0.000 2.667 180 A HA -0.006 4.316 4.320 0.004 0.000 0.298 180 A C 0.966 178.500 177.584 -0.083 0.000 1.483 180 A CA 1.556 53.564 52.037 -0.049 0.000 0.738 180 A CB -2.304 16.680 19.000 -0.027 0.000 1.067 180 A HN 2.440 nan 8.150 nan 0.000 0.451 181 A N -2.444 120.306 122.820 -0.117 0.000 2.790 181 A HA -0.138 4.184 4.320 0.004 0.000 0.277 181 A C 0.313 177.792 177.584 -0.175 0.000 1.435 181 A CA 1.875 53.796 52.037 -0.193 0.000 0.877 181 A CB -1.847 17.004 19.000 -0.250 0.000 1.007 181 A HN 1.845 nan 8.150 nan 0.000 0.613 182 L N -1.775 119.377 121.223 -0.119 0.000 2.455 182 L HA 0.488 4.831 4.340 0.004 0.000 0.264 182 L C -0.283 176.506 176.870 -0.135 0.000 0.968 182 L CA -0.796 54.002 54.840 -0.070 0.000 0.827 182 L CB 1.954 44.008 42.059 -0.008 0.000 1.317 182 L HN 0.353 nan 8.230 nan 0.000 0.407 183 Y N 0.973 121.175 120.300 -0.164 0.000 2.307 183 Y HA 0.446 4.998 4.550 0.003 0.000 0.324 183 Y C 0.408 176.267 175.900 -0.068 0.000 1.238 183 Y CA -0.136 57.767 58.100 -0.329 0.000 1.280 183 Y CB 2.038 39.926 38.460 -0.953 0.000 1.248 183 Y HN 0.406 nan 8.280 nan 0.000 0.508 184 T N 4.412 119.165 114.554 0.332 0.000 3.041 184 T HA 0.525 4.877 4.350 0.004 0.000 0.321 184 T C -1.679 173.167 174.700 0.243 0.000 1.184 184 T CA -0.700 61.593 62.100 0.321 0.000 1.050 184 T CB 1.232 70.209 68.868 0.182 0.000 1.159 184 T HN 0.438 nan 8.240 nan 0.000 0.469 185 L N 0.281 121.617 121.223 0.189 0.000 2.568 185 L HA 1.034 5.376 4.340 0.004 0.000 0.257 185 L C -0.475 176.413 176.870 0.029 0.000 1.024 185 L CA -1.156 53.743 54.840 0.098 0.000 0.854 185 L CB 1.227 43.352 42.059 0.109 0.000 1.460 185 L HN 0.658 nan 8.230 nan 0.000 0.409 186 S N -0.597 115.107 115.700 0.008 0.000 2.632 186 S HA 0.940 5.413 4.470 0.004 0.000 0.289 186 S C -0.589 174.113 174.600 0.170 0.000 1.115 186 S CA -0.481 57.707 58.200 -0.021 0.000 0.889 186 S CB 1.640 64.700 63.200 -0.232 0.000 1.116 186 S HN 1.108 nan 8.310 nan 0.000 0.486 187 S N 0.073 115.903 115.700 0.216 0.000 2.540 187 S HA 0.763 5.235 4.470 0.004 0.000 0.275 187 S C -1.119 173.772 174.600 0.485 0.000 1.123 187 S CA -0.489 57.960 58.200 0.415 0.000 0.907 187 S CB 1.760 65.149 63.200 0.314 0.000 1.081 187 S HN 0.959 nan 8.310 nan 0.000 0.476 188 S N 1.979 117.990 115.700 0.518 0.000 2.568 188 S HA 0.863 5.335 4.470 0.004 0.000 0.302 188 S C -1.460 173.147 174.600 0.011 0.000 1.082 188 S CA -0.516 57.859 58.200 0.291 0.000 1.009 188 S CB 1.587 64.982 63.200 0.326 0.000 1.069 188 S HN 0.900 nan 8.310 nan 0.000 0.500 189 V N 3.661 123.360 119.914 -0.358 0.000 2.610 189 V HA 0.595 4.717 4.120 0.004 0.000 0.298 189 V C -1.139 174.637 176.094 -0.529 0.000 1.067 189 V CA -0.144 61.682 62.300 -0.790 0.000 0.894 189 V CB 1.917 32.556 31.823 -1.974 0.000 1.015 189 V HN 0.987 nan 8.190 nan 0.000 0.432 190 T N 6.622 120.935 114.554 -0.402 0.000 2.786 190 T HA 0.713 5.065 4.350 0.004 0.000 0.283 190 T C -0.424 174.133 174.700 -0.238 0.000 0.992 190 T CA -0.278 61.653 62.100 -0.282 0.000 0.954 190 T CB 1.290 70.028 68.868 -0.217 0.000 0.934 190 T HN 1.091 nan 8.240 nan 0.000 0.440 191 V N 1.604 121.401 119.914 -0.194 0.000 3.160 191 V HA 0.805 4.928 4.120 0.004 0.000 0.310 191 V C -3.183 172.882 176.094 -0.048 0.000 1.181 191 V CA -3.474 58.755 62.300 -0.119 0.000 1.047 191 V CB 1.792 33.549 31.823 -0.109 0.000 1.068 191 V HN 0.408 nan 8.190 nan 0.000 0.441 192 P HA 0.213 nan 4.420 nan 0.000 0.267 192 P C 1.004 178.343 177.300 0.064 0.000 1.209 192 P CA 0.508 63.619 63.100 0.017 0.000 0.763 192 P CB 1.011 32.717 31.700 0.010 0.000 0.816 193 S N 2.202 117.942 115.700 0.067 0.000 2.380 193 S HA -0.254 4.218 4.470 0.004 0.000 0.229 193 S C 1.918 176.566 174.600 0.079 0.000 1.043 193 S CA 1.946 60.207 58.200 0.101 0.000 1.038 193 S CB -1.518 61.724 63.200 0.072 0.000 0.872 193 S HN 0.569 nan 8.310 nan 0.000 0.456 194 S N 1.613 117.341 115.700 0.046 0.000 2.382 194 S HA -0.115 4.357 4.470 0.004 0.000 0.228 194 S C 1.987 176.606 174.600 0.032 0.000 1.027 194 S CA 1.282 59.496 58.200 0.025 0.000 0.991 194 S CB -0.997 62.212 63.200 0.015 0.000 0.823 194 S HN 0.487 nan 8.310 nan 0.000 0.469 195 S N 0.085 115.820 115.700 0.058 0.000 2.368 195 S HA -0.060 4.412 4.470 0.004 0.000 0.225 195 S C 1.241 175.924 174.600 0.138 0.000 1.030 195 S CA 1.270 59.516 58.200 0.077 0.000 0.999 195 S CB -0.520 62.720 63.200 0.068 0.000 0.844 195 S HN 0.808 nan 8.310 nan 0.000 0.459 196 W N 2.125 123.413 121.300 -0.019 0.000 2.562 196 W HA 0.207 4.869 4.660 0.004 0.000 0.313 196 W C -1.561 174.958 176.519 0.000 0.000 1.087 196 W CA 0.834 58.172 57.345 -0.011 0.000 1.384 196 W CB -1.552 27.897 29.460 -0.019 0.000 1.237 196 W HN 0.120 nan 8.180 nan 0.000 0.466 197 P HA -0.350 nan 4.420 nan 0.000 0.226 197 P C 1.753 178.746 177.300 -0.512 0.000 1.154 197 P CA 3.698 66.167 63.100 -1.051 0.000 0.918 197 P CB -0.647 30.670 31.700 -0.637 0.000 0.790 198 S N -2.598 112.944 115.700 -0.263 0.000 2.500 198 S HA -0.085 4.387 4.470 0.004 0.000 0.239 198 S C 0.992 175.547 174.600 -0.075 0.000 0.989 198 S CA 0.873 58.993 58.200 -0.133 0.000 0.951 198 S CB -0.524 62.632 63.200 -0.073 0.000 0.759 198 S HN 0.274 nan 8.310 nan 0.000 0.523 199 E N -0.428 119.744 120.200 -0.046 0.000 3.530 199 E HA 0.480 4.833 4.350 0.004 0.000 0.175 199 E C -1.024 175.614 176.600 0.064 0.000 0.861 199 E CA -0.689 55.726 56.400 0.024 0.000 1.136 199 E CB 0.938 30.678 29.700 0.067 0.000 1.859 199 E HN -0.026 nan 8.360 nan 0.000 0.369 200 T N 0.983 115.616 114.554 0.132 0.000 3.187 200 T HA 0.294 4.646 4.350 0.004 0.000 0.328 200 T C -1.526 173.307 174.700 0.221 0.000 0.951 200 T CA -0.381 61.826 62.100 0.178 0.000 1.049 200 T CB 0.790 69.727 68.868 0.115 0.000 1.015 200 T HN 0.094 nan 8.240 nan 0.000 0.461 201 V N 4.386 124.489 119.914 0.316 0.000 2.368 201 V HA 0.412 4.534 4.120 0.004 0.000 0.266 201 V C 0.647 176.930 176.094 0.316 0.000 1.045 201 V CA -0.272 62.196 62.300 0.280 0.000 0.899 201 V CB 1.101 33.028 31.823 0.173 0.000 1.006 201 V HN 0.809 nan 8.190 nan 0.000 0.470 202 T N 4.854 119.589 114.554 0.302 0.000 2.770 202 T HA 0.288 4.640 4.350 0.004 0.000 0.283 202 T C -0.131 174.643 174.700 0.124 0.000 0.988 202 T CA -0.289 61.931 62.100 0.200 0.000 0.957 202 T CB 0.708 69.644 68.868 0.113 0.000 0.930 202 T HN 0.944 nan 8.240 nan 0.000 0.443 203 c N 5.585 124.090 118.600 -0.158 0.000 2.325 203 c HA 0.708 5.281 4.570 0.004 0.000 0.347 203 c C -0.139 173.676 174.090 -0.459 0.000 1.263 203 c CA -1.144 54.705 56.329 -0.800 0.000 1.806 203 c CB -1.439 40.364 42.510 -1.179 0.000 2.405 203 c HN 0.864 nan 8.230 nan 0.000 0.537 204 N N 4.391 122.837 118.700 -0.424 0.000 2.564 204 N HA 0.475 5.218 4.740 0.004 0.000 0.248 204 N C -0.694 174.679 175.510 -0.228 0.000 0.986 204 N CA -0.583 52.319 53.050 -0.246 0.000 0.921 204 N CB 1.245 39.648 38.487 -0.139 0.000 1.136 204 N HN 0.548 nan 8.380 nan 0.000 0.509 205 V N 0.498 120.283 119.914 -0.215 0.000 2.881 205 V HA 0.790 4.912 4.120 0.004 0.000 0.303 205 V C 0.480 176.495 176.094 -0.131 0.000 1.070 205 V CA -0.503 61.681 62.300 -0.194 0.000 1.074 205 V CB 0.953 32.651 31.823 -0.209 0.000 1.012 205 V HN 0.887 nan 8.190 nan 0.000 0.482 206 A N 2.144 124.893 122.820 -0.118 0.000 2.540 206 A HA 0.618 4.941 4.320 0.004 0.000 0.297 206 A C -1.126 176.436 177.584 -0.036 0.000 1.056 206 A CA -0.456 51.547 52.037 -0.056 0.000 0.700 206 A CB 1.310 20.282 19.000 -0.048 0.000 1.280 206 A HN 0.870 nan 8.150 nan 0.000 0.398 207 H N 4.038 123.063 119.070 -0.076 0.000 2.541 207 H HA 0.369 4.927 4.556 0.003 0.000 0.246 207 H C -2.361 172.965 175.328 -0.003 0.000 1.341 207 H CA -2.084 53.939 56.048 -0.041 0.000 1.469 207 H CB 1.096 30.842 29.762 -0.027 0.000 1.472 207 H HN 0.315 nan 8.280 nan 0.000 0.503 208 P HA -0.311 nan 4.420 nan 0.000 0.221 208 P C 1.371 178.770 177.300 0.165 0.000 1.160 208 P CA 2.976 66.156 63.100 0.133 0.000 0.933 208 P CB 0.201 31.950 31.700 0.081 0.000 0.793 209 A N -0.989 121.999 122.820 0.281 0.000 1.851 209 A HA -0.262 4.060 4.320 0.004 0.000 0.216 209 A C 2.520 180.116 177.584 0.020 0.000 1.195 209 A CA 2.698 54.846 52.037 0.186 0.000 0.622 209 A CB -1.801 17.383 19.000 0.306 0.000 0.831 209 A HN 0.266 nan 8.150 nan 0.000 0.444 210 S N -1.225 114.338 115.700 -0.228 0.000 2.465 210 S HA -0.103 4.369 4.470 0.004 0.000 0.241 210 S C 0.996 175.531 174.600 -0.108 0.000 1.000 210 S CA 1.592 59.599 58.200 -0.322 0.000 0.964 210 S CB -0.514 62.300 63.200 -0.642 0.000 0.763 210 S HN 1.271 nan 8.310 nan 0.000 0.512 211 S N 0.132 115.816 115.700 -0.027 0.000 3.695 211 S HA -0.140 4.332 4.470 0.004 0.000 0.310 211 S C 0.050 174.648 174.600 -0.002 0.000 1.166 211 S CA 0.916 59.116 58.200 0.001 0.000 0.882 211 S CB -2.213 60.983 63.200 -0.007 0.000 0.949 211 S HN 1.099 nan 8.310 nan 0.000 0.540 212 T N -0.929 113.629 114.554 0.006 0.000 2.940 212 T HA 0.804 5.156 4.350 0.004 0.000 0.288 212 T C -0.801 173.903 174.700 0.006 0.000 1.045 212 T CA -0.614 61.486 62.100 0.001 0.000 1.018 212 T CB 2.050 70.911 68.868 -0.012 0.000 1.151 212 T HN 0.341 nan 8.240 nan 0.000 0.529 213 K N 0.451 120.844 120.400 -0.012 0.000 2.557 213 K HA 0.601 4.923 4.320 0.004 0.000 0.257 213 K C -1.770 174.809 176.600 -0.035 0.000 0.933 213 K CA -0.897 55.375 56.287 -0.025 0.000 0.820 213 K CB 2.501 34.990 32.500 -0.018 0.000 1.330 213 K HN 0.848 nan 8.250 nan 0.000 0.432 214 V N -1.144 118.738 119.914 -0.054 0.000 2.950 214 V HA 0.464 4.586 4.120 0.004 0.000 0.295 214 V C -1.691 174.358 176.094 -0.076 0.000 1.297 214 V CA -0.984 61.283 62.300 -0.055 0.000 0.962 214 V CB 2.135 33.924 31.823 -0.056 0.000 1.081 214 V HN 0.708 nan 8.190 nan 0.000 0.432 215 D N 2.990 123.357 120.400 -0.055 0.000 2.472 215 D HA 0.307 4.949 4.640 0.004 0.000 0.234 215 D C -0.441 175.836 176.300 -0.038 0.000 1.088 215 D CA -0.416 53.547 54.000 -0.061 0.000 0.882 215 D CB 2.293 43.073 40.800 -0.032 0.000 1.037 215 D HN 0.635 nan 8.370 nan 0.000 0.520 216 K N 2.027 122.390 120.400 -0.062 0.000 2.349 216 K HA 0.060 4.382 4.320 0.004 0.000 0.289 216 K C -0.160 176.453 176.600 0.022 0.000 1.064 216 K CA -0.356 55.921 56.287 -0.017 0.000 0.947 216 K CB 0.597 33.077 32.500 -0.033 0.000 1.007 216 K HN 0.076 nan 8.250 nan 0.000 0.478 217 K N 6.389 126.830 120.400 0.067 0.000 2.285 217 K HA 0.158 4.480 4.320 0.004 0.000 0.286 217 K C -0.319 176.380 176.600 0.165 0.000 1.072 217 K CA -0.659 55.700 56.287 0.119 0.000 0.913 217 K CB 0.377 32.941 32.500 0.106 0.000 1.067 217 K HN 0.539 nan 8.250 nan 0.000 0.479 218 I N 5.468 126.171 120.570 0.222 0.000 2.556 218 I HA 0.060 4.232 4.170 0.004 0.000 0.284 218 I C 0.290 176.645 176.117 0.397 0.000 1.114 218 I CA -0.155 61.292 61.300 0.245 0.000 1.418 218 I CB 0.309 38.404 38.000 0.159 0.000 1.394 218 I HN 0.376 nan 8.210 nan 0.000 0.552 219 V N 6.325 126.469 119.914 0.384 0.000 2.851 219 V HA 0.587 4.709 4.120 0.004 0.000 0.307 219 V C -2.542 173.788 176.094 0.394 0.000 1.129 219 V CA -1.694 60.852 62.300 0.410 0.000 0.932 219 V CB 1.989 33.933 31.823 0.201 0.000 1.024 219 V HN 0.734 nan 8.190 nan 0.000 0.426 220 P HA -0.110 nan 4.420 nan 0.000 0.258 220 P C 0.094 177.500 177.300 0.177 0.000 1.128 220 P CA 0.460 63.709 63.100 0.247 0.000 0.760 220 P CB 0.296 31.960 31.700 -0.060 0.000 0.715 221 R N 1.779 122.392 120.500 0.189 0.000 2.758 221 R HA 0.243 4.585 4.340 0.004 0.000 0.263 221 R C 0.770 177.113 176.300 0.072 0.000 1.010 221 R CA 0.479 56.646 56.100 0.111 0.000 1.114 221 R CB 0.365 30.724 30.300 0.097 0.000 0.985 221 R HN 0.639 nan 8.270 nan 0.000 0.439 222 A N 0.000 122.849 122.820 0.049 0.000 2.254 222 A HA 0.000 4.322 4.320 0.004 0.000 0.244 222 A CA 0.000 52.055 52.037 0.030 0.000 0.836 222 A CB 0.000 19.015 19.000 0.024 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486