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 1qfu_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVRPGASVKL ScKASGYTLT TYWMNWFKQR PDQGLEWIGR DATA SEQUENCE IPYDSETHYN QKFKDKAILT VDRSSSTAYM QLTSEDSAVY YcTRFLQITM DATA SEQUENCE DYWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.034 176.000 0.056 0.000 1.003 1 Q CA 0.000 55.842 55.803 0.064 0.000 1.022 1 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 2 V N 2.392 122.330 119.914 0.040 0.000 2.370 2 V HA 0.379 4.499 4.120 -0.000 0.000 0.279 2 V C -0.168 175.984 176.094 0.096 0.000 1.029 2 V CA 0.124 62.397 62.300 -0.046 0.000 0.870 2 V CB 1.627 33.107 31.823 -0.571 0.000 0.984 2 V HN 0.113 nan 8.190 nan 0.000 0.451 3 Q N 4.181 124.054 119.800 0.122 0.000 2.394 3 Q HA 0.675 5.015 4.340 -0.000 0.000 0.273 3 Q C -1.402 174.684 176.000 0.143 0.000 1.089 3 Q CA -0.776 55.111 55.803 0.140 0.000 0.812 3 Q CB 2.958 31.759 28.738 0.104 0.000 1.353 3 Q HN 0.604 nan 8.270 nan 0.000 0.438 4 L N 2.877 124.176 121.223 0.127 0.000 2.417 4 L HA 0.338 4.678 4.340 -0.000 0.000 0.259 4 L C -0.910 176.003 176.870 0.073 0.000 1.023 4 L CA -0.305 54.594 54.840 0.097 0.000 0.901 4 L CB 1.493 43.600 42.059 0.079 0.000 1.227 4 L HN 0.462 nan 8.230 nan 0.000 0.454 5 Q N 3.219 123.054 119.800 0.057 0.000 2.307 5 Q HA 0.311 4.651 4.340 -0.000 0.000 0.259 5 Q C -0.767 175.258 176.000 0.041 0.000 0.998 5 Q CA 0.041 55.873 55.803 0.049 0.000 0.923 5 Q CB 1.179 29.941 28.738 0.040 0.000 1.196 5 Q HN 0.473 nan 8.270 nan 0.000 0.416 6 Q N 3.328 123.160 119.800 0.054 0.000 2.345 6 Q HA 0.279 4.619 4.340 -0.000 0.000 0.268 6 Q C -1.830 174.204 176.000 0.057 0.000 1.054 6 Q CA -2.249 53.592 55.803 0.064 0.000 0.835 6 Q CB 1.655 30.439 28.738 0.077 0.000 1.339 6 Q HN 0.408 nan 8.270 nan 0.000 0.447 7 P HA -0.149 nan 4.420 nan 0.000 0.250 7 P C 0.818 178.136 177.300 0.031 0.000 1.239 7 P CA 1.371 64.497 63.100 0.044 0.000 0.756 7 P CB 0.029 31.758 31.700 0.049 0.000 1.013 8 G N 0.509 109.328 108.800 0.031 0.000 4.300 8 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.222 8 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.222 8 G C 0.302 175.205 174.900 0.004 0.000 1.344 8 G CA 0.400 45.507 45.100 0.012 0.000 1.014 8 G HN 0.840 nan 8.290 nan 0.000 0.641 9 A N -0.501 122.322 122.820 0.004 0.000 2.547 9 A HA 0.733 5.053 4.320 -0.000 0.000 0.297 9 A C -0.964 176.624 177.584 0.008 0.000 1.056 9 A CA -0.128 51.908 52.037 -0.001 0.000 0.688 9 A CB 1.739 20.720 19.000 -0.032 0.000 1.282 9 A HN 0.401 nan 8.150 nan 0.000 0.400 10 E N 0.809 121.024 120.200 0.024 0.000 2.292 10 E HA 0.428 4.778 4.350 -0.000 0.000 0.272 10 E C -1.929 174.694 176.600 0.037 0.000 0.881 10 E CA -0.679 55.740 56.400 0.031 0.000 0.754 10 E CB 2.424 32.154 29.700 0.050 0.000 1.201 10 E HN 0.570 nan 8.360 nan 0.000 0.425 11 L N 3.386 124.630 121.223 0.035 0.000 2.298 11 L HA 0.498 4.837 4.340 -0.000 0.000 0.284 11 L C -1.257 175.659 176.870 0.078 0.000 1.013 11 L CA -0.740 54.138 54.840 0.064 0.000 0.824 11 L CB 1.475 43.572 42.059 0.064 0.000 1.221 11 L HN 0.291 nan 8.230 nan 0.000 0.418 12 V N 6.001 125.969 119.914 0.090 0.000 2.588 12 V HA 0.654 4.774 4.120 -0.000 0.000 0.304 12 V C -0.520 175.623 176.094 0.083 0.000 1.042 12 V CA -0.766 61.578 62.300 0.073 0.000 0.877 12 V CB 1.748 33.603 31.823 0.054 0.000 0.996 12 V HN 0.781 nan 8.190 nan 0.000 0.425 13 R N 7.159 127.699 120.500 0.067 0.000 2.442 13 R HA 0.338 4.678 4.340 -0.000 0.000 0.291 13 R C -2.446 173.882 176.300 0.047 0.000 1.069 13 R CA -2.399 53.737 56.100 0.060 0.000 1.022 13 R CB 0.092 30.419 30.300 0.046 0.000 0.976 13 R HN 0.613 nan 8.270 nan 0.000 0.443 14 P HA -0.068 nan 4.420 nan 0.000 0.264 14 P C 0.641 177.955 177.300 0.024 0.000 1.183 14 P CA 0.786 63.909 63.100 0.038 0.000 0.763 14 P CB 0.595 32.317 31.700 0.036 0.000 0.807 15 G N 1.372 110.184 108.800 0.020 0.000 2.258 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 15 G C 0.452 175.354 174.900 0.004 0.000 1.006 15 G CA 0.271 45.377 45.100 0.010 0.000 0.620 15 G HN 0.880 nan 8.290 nan 0.000 0.511 16 A N -0.049 122.776 122.820 0.008 0.000 2.336 16 A HA 0.897 5.217 4.320 -0.000 0.000 0.278 16 A C 0.828 178.408 177.584 -0.006 0.000 1.371 16 A CA 1.044 53.082 52.037 0.001 0.000 0.842 16 A CB 0.512 19.516 19.000 0.008 0.000 1.363 16 A HN 2.002 nan 8.150 nan 0.000 0.517 17 S N -1.784 113.907 115.700 -0.015 0.000 2.569 17 S HA 0.680 5.150 4.470 -0.000 0.000 0.280 17 S C -0.795 173.785 174.600 -0.033 0.000 1.111 17 S CA -0.121 58.061 58.200 -0.031 0.000 0.887 17 S CB 1.103 64.276 63.200 -0.045 0.000 1.095 17 S HN 1.805 nan 8.310 nan 0.000 0.476 18 V N -0.905 118.978 119.914 -0.053 0.000 2.540 18 V HA 0.719 4.839 4.120 -0.000 0.000 0.302 18 V C -0.584 175.466 176.094 -0.073 0.000 1.035 18 V CA -0.875 61.397 62.300 -0.047 0.000 0.873 18 V CB 1.305 33.103 31.823 -0.041 0.000 0.992 18 V HN 1.063 nan 8.190 nan 0.000 0.428 19 K N 4.670 125.047 120.400 -0.039 0.000 2.316 19 K HA 0.656 4.976 4.320 -0.000 0.000 0.267 19 K C -0.950 175.676 176.600 0.043 0.000 1.025 19 K CA -0.625 55.645 56.287 -0.028 0.000 0.896 19 K CB 1.063 33.548 32.500 -0.026 0.000 1.124 19 K HN 0.846 nan 8.250 nan 0.000 0.451 20 L N 2.921 124.145 121.223 0.001 0.000 2.357 20 L HA 0.364 4.704 4.340 -0.000 0.000 0.273 20 L C 0.411 177.390 176.870 0.181 0.000 1.080 20 L CA -0.629 54.263 54.840 0.086 0.000 0.803 20 L CB 1.551 43.660 42.059 0.083 0.000 1.174 20 L HN 0.724 nan 8.230 nan 0.000 0.443 21 S N 0.505 116.310 115.700 0.176 0.000 2.648 21 S HA 0.603 5.073 4.470 -0.000 0.000 0.305 21 S C -0.618 174.058 174.600 0.127 0.000 1.094 21 S CA -0.756 57.443 58.200 -0.001 0.000 0.983 21 S CB 2.012 65.159 63.200 -0.089 0.000 1.101 21 S HN 0.788 nan 8.310 nan 0.000 0.514 22 c N 3.091 121.697 118.600 0.009 0.000 3.355 22 c HA 0.445 5.015 4.570 -0.000 0.000 0.287 22 c C -0.609 173.460 174.090 -0.034 0.000 1.036 22 c CA -0.682 55.653 56.329 0.010 0.000 1.246 22 c CB -0.471 42.000 42.510 -0.065 0.000 1.754 22 c HN 0.923 nan 8.230 nan 0.000 0.592 23 K N 3.077 123.456 120.400 -0.035 0.000 2.361 23 K HA 0.372 4.691 4.320 -0.000 0.000 0.283 23 K C 0.589 177.199 176.600 0.017 0.000 1.078 23 K CA 0.375 56.647 56.287 -0.025 0.000 1.041 23 K CB 0.660 33.153 32.500 -0.012 0.000 0.932 23 K HN 0.882 nan 8.250 nan 0.000 0.462 24 A N 3.254 126.086 122.820 0.021 0.000 2.354 24 A HA 0.493 4.813 4.320 -0.000 0.000 0.269 24 A C -0.271 177.327 177.584 0.023 0.000 1.109 24 A CA -0.297 51.789 52.037 0.082 0.000 0.800 24 A CB 0.430 19.473 19.000 0.071 0.000 1.045 24 A HN 0.763 nan 8.150 nan 0.000 0.489 25 S N -0.204 115.557 115.700 0.103 0.000 2.596 25 S HA 0.767 5.237 4.470 -0.000 0.000 0.270 25 S C 0.443 175.136 174.600 0.155 0.000 1.155 25 S CA 0.007 58.242 58.200 0.058 0.000 0.827 25 S CB 1.194 64.422 63.200 0.047 0.000 1.130 25 S HN 2.532 nan 8.310 nan 0.000 0.467 26 G N -0.053 108.809 108.800 0.103 0.000 2.258 26 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.233 26 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.233 26 G C -0.237 174.773 174.900 0.184 0.000 1.006 26 G CA 0.917 46.090 45.100 0.123 0.000 0.620 26 G HN 2.009 nan 8.290 nan 0.000 0.511 27 Y N -1.048 119.232 120.300 -0.033 0.000 2.829 27 Y HA 0.795 5.345 4.550 -0.000 0.000 0.322 27 Y C -0.276 175.645 175.900 0.036 0.000 1.357 27 Y CA -1.094 57.006 58.100 0.001 0.000 1.081 27 Y CB 0.401 38.852 38.460 -0.014 0.000 1.339 27 Y HN 0.134 nan 8.280 nan 0.000 0.469 28 T N 3.645 118.074 114.554 -0.208 0.000 2.753 28 T HA 0.249 4.599 4.350 -0.000 0.000 0.297 28 T C 1.281 175.743 174.700 -0.396 0.000 0.981 28 T CA -0.551 61.387 62.100 -0.270 0.000 0.956 28 T CB 0.651 69.467 68.868 -0.088 0.000 0.936 28 T HN 0.827 nan 8.240 nan 0.000 0.463 29 L N 3.125 124.033 121.223 -0.526 0.000 2.026 29 L HA -0.288 4.052 4.340 -0.000 0.000 0.231 29 L C 2.569 179.435 176.870 -0.005 0.000 1.095 29 L CA 2.053 56.704 54.840 -0.314 0.000 0.810 29 L CB -0.748 41.223 42.059 -0.147 0.000 0.909 29 L HN 0.671 nan 8.230 nan 0.000 0.444 30 T N -0.782 113.779 114.554 0.011 0.000 2.680 30 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 30 T C 1.576 176.299 174.700 0.038 0.000 1.033 30 T CA 2.112 64.273 62.100 0.102 0.000 1.152 30 T CB -0.405 68.535 68.868 0.119 0.000 0.859 30 T HN 0.555 nan 8.240 nan 0.000 0.452 31 T N -0.099 114.393 114.554 -0.103 0.000 2.929 31 T HA -0.010 4.340 4.350 -0.000 0.000 0.271 31 T C 0.036 174.277 174.700 -0.766 0.000 1.085 31 T CA 1.031 62.871 62.100 -0.433 0.000 1.125 31 T CB -0.208 68.334 68.868 -0.544 0.000 0.874 31 T HN 0.427 nan 8.240 nan 0.000 0.494 32 Y N -2.274 118.108 120.300 0.136 0.000 2.615 32 Y HA 0.500 5.050 4.550 -0.000 0.000 0.341 32 Y C -0.561 175.510 175.900 0.284 0.000 1.089 32 Y CA -2.441 55.724 58.100 0.107 0.000 1.049 32 Y CB 0.727 39.259 38.460 0.121 0.000 1.296 32 Y HN -0.049 nan 8.280 nan 0.000 0.470 33 W N 1.902 123.340 121.300 0.230 0.000 2.030 33 W HA 0.541 5.201 4.660 -0.000 0.000 0.360 33 W C -0.106 176.566 176.519 0.255 0.000 1.370 33 W CA -1.233 56.232 57.345 0.200 0.000 1.433 33 W CB 0.432 29.971 29.460 0.130 0.000 1.204 33 W HN 0.375 nan 8.180 nan 0.000 0.649 34 M N 1.274 121.160 119.600 0.476 0.000 2.386 34 M HA 0.338 4.818 4.480 -0.000 0.000 0.293 34 M C -1.448 174.989 176.300 0.228 0.000 1.120 34 M CA -0.144 55.326 55.300 0.282 0.000 0.909 34 M CB 1.681 34.408 32.600 0.211 0.000 1.661 34 M HN 0.452 nan 8.290 nan 0.000 0.452 35 N N 2.479 121.209 118.700 0.049 0.000 2.284 35 N HA 0.538 5.278 4.740 -0.000 0.000 0.300 35 N C -2.177 173.174 175.510 -0.265 0.000 1.047 35 N CA -0.557 52.463 53.050 -0.049 0.000 0.821 35 N CB 1.688 40.053 38.487 -0.204 0.000 1.337 35 N HN 0.470 nan 8.380 nan 0.000 0.482 36 W N 2.244 123.362 121.300 -0.304 0.000 2.520 36 W HA 0.534 5.194 4.660 -0.000 0.000 0.323 36 W C -0.763 175.542 176.519 -0.358 0.000 1.062 36 W CA -0.323 56.905 57.345 -0.195 0.000 1.215 36 W CB 0.739 30.085 29.460 -0.189 0.000 1.340 36 W HN 0.329 nan 8.180 nan 0.000 0.516 37 F N 1.522 121.644 119.950 0.288 0.000 2.631 37 F HA 0.538 5.065 4.527 -0.000 0.000 0.328 37 F C -0.140 175.828 175.800 0.279 0.000 1.067 37 F CA -1.442 56.727 58.000 0.282 0.000 0.969 37 F CB 2.053 41.298 39.000 0.409 0.000 1.332 37 F HN 0.068 nan 8.300 nan 0.000 0.490 38 K N 1.475 122.111 120.400 0.393 0.000 2.471 38 K HA 0.453 4.772 4.320 -0.000 0.000 0.252 38 K C -1.655 175.009 176.600 0.108 0.000 0.938 38 K CA -0.617 55.713 56.287 0.072 0.000 0.796 38 K CB 1.878 34.410 32.500 0.054 0.000 1.161 38 K HN 0.702 nan 8.250 nan 0.000 0.425 39 Q N 3.893 123.677 119.800 -0.027 0.000 2.341 39 Q HA 0.340 4.680 4.340 -0.000 0.000 0.268 39 Q C -1.128 174.849 176.000 -0.038 0.000 1.013 39 Q CA -0.953 54.877 55.803 0.046 0.000 0.798 39 Q CB 0.995 29.822 28.738 0.148 0.000 1.253 39 Q HN 0.583 nan 8.270 nan 0.000 0.457 40 R N 4.178 124.685 120.500 0.011 0.000 2.531 40 R HA 0.236 4.576 4.340 -0.000 0.000 0.273 40 R C -1.678 174.629 176.300 0.011 0.000 1.070 40 R CA -1.441 54.664 56.100 0.008 0.000 1.112 40 R CB -0.372 29.955 30.300 0.045 0.000 1.049 40 R HN 0.472 nan 8.270 nan 0.000 0.508 41 P HA -0.278 nan 4.420 nan 0.000 0.217 41 P C 0.336 177.648 177.300 0.020 0.000 1.148 41 P CA 1.587 64.697 63.100 0.016 0.000 0.828 41 P CB 0.056 31.772 31.700 0.027 0.000 0.783 42 D N -0.750 119.665 120.400 0.026 0.000 2.228 42 D HA -0.222 4.418 4.640 -0.000 0.000 0.203 42 D C 1.419 177.730 176.300 0.017 0.000 0.988 42 D CA 1.388 55.402 54.000 0.025 0.000 0.864 42 D CB -0.240 40.579 40.800 0.031 0.000 0.928 42 D HN 0.315 nan 8.370 nan 0.000 0.469 43 Q N -1.885 117.925 119.800 0.017 0.000 7.950 43 Q HA -0.050 4.290 4.340 -0.000 0.000 0.369 43 Q C 0.784 176.793 176.000 0.016 0.000 0.944 43 Q CA 0.448 56.254 55.803 0.005 0.000 0.540 43 Q CB -1.477 27.258 28.738 -0.005 0.000 0.157 43 Q HN 0.344 nan 8.270 nan 0.000 0.899 44 G N 2.482 111.303 108.800 0.036 0.000 2.134 44 G HA2 0.149 4.109 3.960 -0.000 0.000 0.253 44 G HA3 0.149 4.109 3.960 -0.000 0.000 0.253 44 G C -0.545 174.408 174.900 0.088 0.000 0.960 44 G CA 0.212 45.350 45.100 0.063 0.000 0.922 44 G HN 0.031 nan 8.290 nan 0.000 0.394 45 L N 2.758 124.040 121.223 0.100 0.000 2.276 45 L HA 0.403 4.743 4.340 -0.000 0.000 0.286 45 L C 0.247 177.284 176.870 0.277 0.000 1.024 45 L CA -0.509 54.419 54.840 0.148 0.000 0.826 45 L CB 1.137 43.204 42.059 0.013 0.000 1.211 45 L HN 0.632 nan 8.230 nan 0.000 0.422 46 E N 3.110 123.534 120.200 0.373 0.000 2.179 46 E HA 0.141 4.491 4.350 -0.000 0.000 0.275 46 E C -1.479 175.446 176.600 0.541 0.000 0.945 46 E CA -0.703 55.959 56.400 0.436 0.000 0.792 46 E CB 1.572 31.508 29.700 0.394 0.000 1.125 46 E HN 0.482 nan 8.360 nan 0.000 0.397 47 W N 5.295 126.755 121.300 0.268 0.000 2.388 47 W HA 0.242 4.902 4.660 -0.000 0.000 0.308 47 W C -0.101 176.301 176.519 -0.195 0.000 1.263 47 W CA -0.336 56.930 57.345 -0.132 0.000 1.286 47 W CB 0.195 29.594 29.460 -0.102 0.000 1.294 47 W HN 0.637 nan 8.180 nan 0.000 0.493 48 I N 5.006 125.070 120.570 -0.844 0.000 2.400 48 I HA 0.196 4.366 4.170 -0.000 0.000 0.248 48 I C 1.507 176.955 176.117 -1.114 0.000 1.109 48 I CA 1.279 61.967 61.300 -1.019 0.000 1.425 48 I CB -0.480 37.091 38.000 -0.715 0.000 1.094 48 I HN 0.595 nan 8.210 nan 0.000 0.425 49 G N 0.057 107.969 108.800 -1.480 0.000 2.315 49 G HA2 0.319 4.279 3.960 -0.000 0.000 0.294 49 G HA3 0.319 4.279 3.960 -0.000 0.000 0.294 49 G C -1.624 173.011 174.900 -0.443 0.000 1.300 49 G CA -0.735 43.578 45.100 -1.311 0.000 0.843 49 G HN 0.007 nan 8.290 nan 0.000 0.527 50 R N -0.812 119.573 120.500 -0.193 0.000 2.867 50 R HA 0.879 5.219 4.340 -0.000 0.000 0.268 50 R C -1.082 175.141 176.300 -0.128 0.000 1.014 50 R CA -0.667 55.459 56.100 0.044 0.000 0.946 50 R CB 2.157 32.573 30.300 0.194 0.000 1.208 50 R HN 0.799 nan 8.270 nan 0.000 0.477 51 I N 0.875 121.409 120.570 -0.061 0.000 3.848 51 I HA 0.504 4.674 4.170 -0.000 0.000 0.280 51 I C -2.521 173.544 176.117 -0.087 0.000 1.127 51 I CA -1.593 59.660 61.300 -0.078 0.000 1.295 51 I CB 2.806 40.826 38.000 0.032 0.000 1.270 51 I HN 0.509 nan 8.210 nan 0.000 0.418 52 P HA 0.150 nan 4.420 nan 0.000 0.411 52 P C 0.231 177.632 177.300 0.169 0.000 1.133 52 P CA -0.015 63.193 63.100 0.181 0.000 1.549 52 P CB 0.693 32.505 31.700 0.187 0.000 1.380 53 Y N 2.696 123.057 120.300 0.101 0.000 2.089 53 Y HA -0.226 4.324 4.550 -0.000 0.000 0.282 53 Y C 1.344 177.276 175.900 0.054 0.000 1.139 53 Y CA 2.652 60.792 58.100 0.066 0.000 1.123 53 Y CB -0.458 38.044 38.460 0.071 0.000 0.980 53 Y HN -0.066 nan 8.280 nan 0.000 0.493 54 D N -3.416 117.028 120.400 0.073 0.000 2.422 54 D HA 0.138 4.778 4.640 -0.000 0.000 0.218 54 D C 0.698 177.000 176.300 0.003 0.000 1.047 54 D CA 0.911 54.899 54.000 -0.019 0.000 0.885 54 D CB 0.057 40.919 40.800 0.103 0.000 1.035 54 D HN 0.108 nan 8.370 nan 0.000 0.502 55 S N -0.872 114.854 115.700 0.043 0.000 3.196 55 S HA -0.169 4.301 4.470 -0.000 0.000 0.275 55 S C -0.143 174.470 174.600 0.022 0.000 1.317 55 S CA 0.109 58.328 58.200 0.033 0.000 0.915 55 S CB -1.806 61.406 63.200 0.020 0.000 1.138 55 S HN 0.538 nan 8.310 nan 0.000 0.690 56 E N 3.227 123.438 120.200 0.019 0.000 2.081 56 E HA 0.211 4.561 4.350 -0.000 0.000 0.270 56 E C 0.665 177.228 176.600 -0.061 0.000 1.180 56 E CA 0.518 56.916 56.400 -0.003 0.000 0.926 56 E CB 0.390 30.096 29.700 0.010 0.000 1.035 56 E HN 0.570 nan 8.360 nan 0.000 0.418 57 T N 2.009 116.554 114.554 -0.014 0.000 2.934 57 T HA 0.318 4.668 4.350 -0.000 0.000 0.283 57 T C -0.346 174.380 174.700 0.043 0.000 1.005 57 T CA -0.774 61.291 62.100 -0.059 0.000 1.041 57 T CB 1.635 70.491 68.868 -0.019 0.000 1.042 57 T HN 0.462 nan 8.240 nan 0.000 0.505 58 H N 1.002 119.961 119.070 -0.185 0.000 3.277 58 H HA 0.387 4.943 4.556 -0.000 0.000 0.329 58 H C -2.092 173.179 175.328 -0.095 0.000 1.034 58 H CA -1.424 54.633 56.048 0.014 0.000 1.530 58 H CB -0.058 29.750 29.762 0.078 0.000 1.837 58 H HN 0.650 nan 8.280 nan 0.000 0.493 59 Y N 2.137 122.474 120.300 0.062 0.000 2.403 59 Y HA 0.220 4.770 4.550 -0.000 0.000 0.323 59 Y C 1.141 176.833 175.900 -0.346 0.000 1.226 59 Y CA -0.737 57.196 58.100 -0.279 0.000 1.235 59 Y CB 0.750 39.131 38.460 -0.132 0.000 1.248 59 Y HN 0.662 nan 8.280 nan 0.000 0.489 60 N N 1.070 119.511 118.700 -0.432 0.000 2.497 60 N HA 0.000 4.740 4.740 -0.000 0.000 0.268 60 N C 0.793 176.350 175.510 0.079 0.000 1.171 60 N CA -0.016 52.948 53.050 -0.143 0.000 0.948 60 N CB 0.683 39.139 38.487 -0.052 0.000 1.069 60 N HN 0.698 nan 8.380 nan 0.000 0.460 61 Q N 2.000 121.867 119.800 0.112 0.000 2.173 61 Q HA -0.292 4.048 4.340 -0.000 0.000 0.208 61 Q C 1.514 177.500 176.000 -0.024 0.000 0.989 61 Q CA 1.557 57.398 55.803 0.062 0.000 0.872 61 Q CB 0.014 28.794 28.738 0.069 0.000 0.909 61 Q HN 0.631 nan 8.270 nan 0.000 0.420 62 K N -0.408 119.939 120.400 -0.088 0.000 2.211 62 K HA -0.161 4.159 4.320 -0.000 0.000 0.204 62 K C 0.668 176.942 176.600 -0.545 0.000 1.047 62 K CA 1.143 57.227 56.287 -0.337 0.000 0.935 62 K CB 0.089 32.297 32.500 -0.486 0.000 0.728 62 K HN 0.168 nan 8.250 nan 0.000 0.452 63 F N 0.216 120.146 119.950 -0.034 0.000 2.678 63 F HA 0.218 4.745 4.527 -0.000 0.000 0.305 63 F C 1.709 177.464 175.800 -0.075 0.000 1.090 63 F CA -0.300 57.675 58.000 -0.041 0.000 1.272 63 F CB 0.228 39.201 39.000 -0.045 0.000 1.060 63 F HN -0.096 nan 8.300 nan 0.000 0.576 64 K N 0.771 121.175 120.400 0.007 0.000 2.077 64 K HA -0.231 4.088 4.320 -0.000 0.000 0.213 64 K C 0.527 177.000 176.600 -0.212 0.000 1.051 64 K CA 2.100 58.294 56.287 -0.154 0.000 0.929 64 K CB -0.161 32.276 32.500 -0.106 0.000 0.715 64 K HN 0.107 nan 8.250 nan 0.000 0.451 65 D N -0.303 120.023 120.400 -0.122 0.000 2.561 65 D HA 0.045 4.684 4.640 -0.000 0.000 0.232 65 D C 0.653 176.909 176.300 -0.074 0.000 1.198 65 D CA 0.333 54.267 54.000 -0.110 0.000 0.826 65 D CB 0.927 41.676 40.800 -0.085 0.000 0.992 65 D HN 0.229 nan 8.370 nan 0.000 0.490 66 K N -0.485 119.884 120.400 -0.052 0.000 2.868 66 K HA 0.241 4.561 4.320 -0.000 0.000 0.197 66 K C -0.014 176.571 176.600 -0.025 0.000 1.543 66 K CA -0.040 56.240 56.287 -0.011 0.000 1.212 66 K CB 0.549 33.090 32.500 0.067 0.000 1.840 66 K HN -0.052 nan 8.250 nan 0.000 0.571 67 A N 1.688 124.519 122.820 0.019 0.000 2.331 67 A HA 0.602 4.922 4.320 -0.000 0.000 0.283 67 A C -0.674 176.945 177.584 0.057 0.000 1.142 67 A CA -0.292 51.739 52.037 -0.009 0.000 0.812 67 A CB 0.091 19.090 19.000 -0.002 0.000 1.074 67 A HN 0.360 nan 8.150 nan 0.000 0.497 68 I N 3.473 124.031 120.570 -0.019 0.000 2.466 68 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 68 I C -0.831 175.260 176.117 -0.043 0.000 1.033 68 I CA -0.131 61.187 61.300 0.030 0.000 1.123 68 I CB 1.227 39.191 38.000 -0.060 0.000 1.237 68 I HN 0.519 nan 8.210 nan 0.000 0.460 69 L N 6.520 127.755 121.223 0.020 0.000 2.331 69 L HA 0.538 4.878 4.340 -0.000 0.000 0.278 69 L C 0.316 177.168 176.870 -0.031 0.000 1.106 69 L CA -0.072 54.672 54.840 -0.160 0.000 0.824 69 L CB 1.125 43.011 42.059 -0.289 0.000 1.142 69 L HN 0.591 nan 8.230 nan 0.000 0.443 70 T N 0.288 114.844 114.554 0.003 0.000 2.868 70 T HA 0.679 5.029 4.350 -0.000 0.000 0.306 70 T C -0.734 174.078 174.700 0.187 0.000 1.224 70 T CA -0.810 61.330 62.100 0.067 0.000 1.012 70 T CB 2.053 70.930 68.868 0.015 0.000 1.221 70 T HN 0.468 nan 8.240 nan 0.000 0.499 71 V N -0.692 119.329 119.914 0.178 0.000 2.925 71 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 71 V C -1.893 174.317 176.094 0.193 0.000 1.104 71 V CA -0.816 61.621 62.300 0.227 0.000 0.954 71 V CB 2.139 34.056 31.823 0.157 0.000 1.022 71 V HN 1.128 nan 8.190 nan 0.000 0.427 72 D N 3.133 123.675 120.400 0.236 0.000 2.458 72 D HA 0.427 5.067 4.640 -0.000 0.000 0.258 72 D C 1.112 177.472 176.300 0.100 0.000 1.134 72 D CA -0.402 53.700 54.000 0.169 0.000 0.915 72 D CB 1.217 42.170 40.800 0.255 0.000 1.028 72 D HN 0.600 nan 8.370 nan 0.000 0.508 73 R N 1.100 121.634 120.500 0.058 0.000 2.170 73 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 73 R C 1.763 178.074 176.300 0.018 0.000 1.145 73 R CA 1.433 57.549 56.100 0.027 0.000 0.984 73 R CB -0.056 30.247 30.300 0.005 0.000 0.869 73 R HN 0.337 nan 8.270 nan 0.000 0.455 74 S N 0.431 116.147 115.700 0.026 0.000 2.365 74 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 74 S C 1.651 176.264 174.600 0.021 0.000 1.039 74 S CA 1.779 59.992 58.200 0.021 0.000 1.033 74 S CB -0.093 63.122 63.200 0.026 0.000 0.887 74 S HN 0.496 nan 8.310 nan 0.000 0.447 75 S N -0.186 115.536 115.700 0.036 0.000 2.624 75 S HA 0.441 4.910 4.470 -0.000 0.000 0.246 75 S C 0.297 174.903 174.600 0.009 0.000 1.072 75 S CA -0.143 58.073 58.200 0.027 0.000 1.045 75 S CB 0.111 63.338 63.200 0.045 0.000 0.851 75 S HN 0.152 nan 8.310 nan 0.000 0.480 76 S N 0.828 116.526 115.700 -0.003 0.000 3.477 76 S HA -0.146 4.324 4.470 -0.000 0.000 0.357 76 S C 0.128 174.712 174.600 -0.028 0.000 1.083 76 S CA 1.263 59.445 58.200 -0.030 0.000 1.042 76 S CB -2.061 61.101 63.200 -0.064 0.000 0.911 76 S HN 0.810 nan 8.310 nan 0.000 0.490 77 T N 1.785 116.326 114.554 -0.021 0.000 2.788 77 T HA 0.648 4.998 4.350 -0.000 0.000 0.296 77 T C 0.385 174.974 174.700 -0.186 0.000 1.009 77 T CA 0.162 62.174 62.100 -0.146 0.000 0.949 77 T CB 1.468 70.191 68.868 -0.241 0.000 0.946 77 T HN 0.530 nan 8.240 nan 0.000 0.453 78 A N 3.590 126.357 122.820 -0.089 0.000 2.272 78 A HA 0.823 5.143 4.320 -0.000 0.000 0.275 78 A C -1.016 176.543 177.584 -0.042 0.000 1.096 78 A CA -0.269 51.837 52.037 0.115 0.000 0.822 78 A CB 0.391 19.580 19.000 0.315 0.000 1.088 78 A HN 0.802 nan 8.150 nan 0.000 0.495 79 Y N -1.688 118.732 120.300 0.200 0.000 2.655 79 Y HA 0.653 5.203 4.550 -0.000 0.000 0.336 79 Y C -0.279 175.311 175.900 -0.517 0.000 1.154 79 Y CA -0.626 57.447 58.100 -0.044 0.000 1.055 79 Y CB 2.247 40.669 38.460 -0.064 0.000 1.295 79 Y HN 0.737 nan 8.280 nan 0.000 0.465 80 M N 2.004 121.291 119.600 -0.521 0.000 2.255 80 M HA 0.350 4.830 4.480 -0.000 0.000 0.275 80 M C -2.111 173.938 176.300 -0.418 0.000 1.050 80 M CA -0.210 54.616 55.300 -0.790 0.000 0.978 80 M CB 1.906 33.549 32.600 -1.595 0.000 1.761 80 M HN 0.813 nan 8.290 nan 0.000 0.479 81 Q N 3.297 122.925 119.800 -0.287 0.000 2.215 81 Q HA 0.917 5.256 4.340 -0.000 0.000 0.256 81 Q C -1.771 174.114 176.000 -0.191 0.000 0.972 81 Q CA -0.701 54.984 55.803 -0.195 0.000 0.889 81 Q CB 2.084 30.738 28.738 -0.140 0.000 1.281 81 Q HN 0.797 nan 8.270 nan 0.000 0.456 82 L N 0.233 121.466 121.223 0.016 0.000 2.845 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.256 82 L C -1.036 175.862 176.870 0.046 0.000 0.968 82 L CA -0.594 54.269 54.840 0.038 0.000 0.944 82 L CB 2.430 44.514 42.059 0.042 0.000 1.494 82 L HN 0.799 nan 8.230 nan 0.000 0.419 83 T N -3.526 111.065 114.554 0.062 0.000 2.838 83 T HA 0.410 4.760 4.350 -0.000 0.000 0.292 83 T C 0.768 175.513 174.700 0.076 0.000 1.113 83 T CA -0.156 61.979 62.100 0.058 0.000 1.008 83 T CB 1.482 70.377 68.868 0.044 0.000 1.259 83 T HN 0.474 nan 8.240 nan 0.000 0.520 84 S N 1.537 117.277 115.700 0.067 0.000 2.390 84 S HA -0.285 4.185 4.470 -0.000 0.000 0.234 84 S C 1.999 176.652 174.600 0.087 0.000 1.063 84 S CA 2.032 60.276 58.200 0.074 0.000 1.108 84 S CB -0.811 62.423 63.200 0.056 0.000 0.975 84 S HN 0.932 nan 8.310 nan 0.000 0.442 85 E N 1.924 122.174 120.200 0.083 0.000 2.219 85 E HA -0.230 4.120 4.350 -0.000 0.000 0.198 85 E C 0.647 177.329 176.600 0.138 0.000 0.998 85 E CA 1.407 57.864 56.400 0.096 0.000 0.818 85 E CB -0.605 29.144 29.700 0.083 0.000 0.741 85 E HN 0.499 nan 8.360 nan 0.000 0.477 86 D N 1.029 121.523 120.400 0.158 0.000 2.363 86 D HA 0.034 4.673 4.640 -0.000 0.000 0.226 86 D C -0.100 176.362 176.300 0.270 0.000 1.020 86 D CA 0.284 54.427 54.000 0.239 0.000 0.892 86 D CB 0.139 41.059 40.800 0.200 0.000 0.900 86 D HN -0.021 nan 8.370 nan 0.000 0.531 87 S N 0.605 116.409 115.700 0.174 0.000 2.422 87 S HA 0.533 5.003 4.470 -0.000 0.000 0.283 87 S C 0.214 174.855 174.600 0.069 0.000 1.163 87 S CA -0.427 57.861 58.200 0.146 0.000 1.054 87 S CB 1.131 64.404 63.200 0.121 0.000 0.967 87 S HN 0.309 nan 8.310 nan 0.000 0.499 88 A N 3.320 126.135 122.820 -0.008 0.000 2.467 88 A HA 0.708 5.028 4.320 -0.000 0.000 0.301 88 A C -1.380 175.996 177.584 -0.346 0.000 1.126 88 A CA -0.690 51.214 52.037 -0.221 0.000 0.632 88 A CB 0.675 19.440 19.000 -0.392 0.000 1.331 88 A HN 0.482 nan 8.150 nan 0.000 0.482 89 V N 0.826 120.492 119.914 -0.413 0.000 2.394 89 V HA 0.467 4.587 4.120 -0.000 0.000 0.282 89 V C -1.278 174.428 176.094 -0.647 0.000 1.031 89 V CA -0.132 61.918 62.300 -0.418 0.000 0.881 89 V CB 0.619 32.203 31.823 -0.398 0.000 0.982 89 V HN 0.631 nan 8.190 nan 0.000 0.451 90 Y N 4.163 124.338 120.300 -0.208 0.000 2.331 90 Y HA 0.624 5.173 4.550 -0.000 0.000 0.338 90 Y C -0.382 175.431 175.900 -0.144 0.000 0.992 90 Y CA -0.576 57.493 58.100 -0.053 0.000 1.121 90 Y CB 1.313 39.849 38.460 0.127 0.000 1.184 90 Y HN 0.523 nan 8.280 nan 0.000 0.469 91 Y N 1.883 122.394 120.300 0.353 0.000 2.429 91 Y HA 0.572 5.122 4.550 -0.000 0.000 0.342 91 Y C 0.135 176.000 175.900 -0.058 0.000 1.004 91 Y CA -1.544 56.695 58.100 0.231 0.000 1.075 91 Y CB 1.420 40.164 38.460 0.473 0.000 1.214 91 Y HN 0.724 nan 8.280 nan 0.000 0.455 92 c N 0.150 118.609 118.600 -0.236 0.000 2.529 92 c HA 1.019 5.589 4.570 -0.000 0.000 0.329 92 c C -0.342 173.496 174.090 -0.420 0.000 1.194 92 c CA -0.554 55.274 56.329 -0.836 0.000 1.779 92 c CB 0.836 42.499 42.510 -1.411 0.000 2.322 92 c HN 0.918 nan 8.230 nan 0.000 0.500 93 T N -0.005 114.284 114.554 -0.443 0.000 2.883 93 T HA 0.523 4.872 4.350 -0.000 0.000 0.301 93 T C -0.881 173.697 174.700 -0.203 0.000 1.158 93 T CA -0.663 61.184 62.100 -0.422 0.000 1.007 93 T CB 1.262 69.662 68.868 -0.780 0.000 1.186 93 T HN 0.965 nan 8.240 nan 0.000 0.499 94 R N 1.362 121.759 120.500 -0.173 0.000 2.220 94 R HA 0.355 4.695 4.340 -0.000 0.000 0.340 94 R C -1.066 175.264 176.300 0.050 0.000 1.076 94 R CA -0.632 55.430 56.100 -0.064 0.000 0.920 94 R CB -0.093 30.022 30.300 -0.309 0.000 1.062 94 R HN 0.517 nan 8.270 nan 0.000 0.469 95 F N 7.163 127.126 119.950 0.022 0.000 2.368 95 F HA 0.246 4.773 4.527 -0.000 0.000 0.362 95 F C -0.692 175.153 175.800 0.074 0.000 1.137 95 F CA -1.474 56.572 58.000 0.076 0.000 1.161 95 F CB 0.321 39.460 39.000 0.232 0.000 1.265 95 F HN 0.413 nan 8.300 nan 0.000 0.530 96 L N 7.251 128.564 121.223 0.151 0.000 2.385 96 L HA 0.121 4.461 4.340 -0.000 0.000 0.281 96 L C 0.849 177.520 176.870 -0.330 0.000 1.106 96 L CA -0.499 54.280 54.840 -0.101 0.000 0.856 96 L CB 0.194 42.158 42.059 -0.157 0.000 1.186 96 L HN 0.543 nan 8.230 nan 0.000 0.453 97 Q N 2.903 122.369 119.800 -0.557 0.000 2.539 97 Q HA -0.122 4.218 4.340 -0.000 0.000 0.268 97 Q C 1.177 176.878 176.000 -0.497 0.000 1.109 97 Q CA 0.000 55.275 55.803 -0.881 0.000 0.968 97 Q CB 1.133 29.172 28.738 -1.164 0.000 1.309 97 Q HN 0.695 nan 8.270 nan 0.000 0.497 98 I N 1.218 121.515 120.570 -0.455 0.000 2.761 98 I HA -0.268 3.902 4.170 -0.000 0.000 0.266 98 I C 1.591 177.605 176.117 -0.172 0.000 1.239 98 I CA 1.839 63.000 61.300 -0.231 0.000 1.451 98 I CB -0.052 37.852 38.000 -0.160 0.000 1.096 98 I HN 0.862 nan 8.210 nan 0.000 0.465 99 T N -1.248 113.181 114.554 -0.208 0.000 3.100 99 T HA 0.110 4.460 4.350 -0.000 0.000 0.253 99 T C 0.733 175.375 174.700 -0.097 0.000 1.118 99 T CA -0.246 61.768 62.100 -0.143 0.000 1.058 99 T CB -0.183 68.588 68.868 -0.163 0.000 0.953 99 T HN 0.175 nan 8.240 nan 0.000 0.515 100 M N 2.622 122.266 119.600 0.073 0.000 2.180 100 M HA 0.490 4.970 4.480 -0.000 0.000 0.350 100 M C -0.229 176.069 176.300 -0.003 0.000 1.125 100 M CA -0.836 54.440 55.300 -0.040 0.000 1.031 100 M CB 1.349 33.739 32.600 -0.350 0.000 1.623 100 M HN 0.021 nan 8.290 nan 0.000 0.451 101 D N 1.973 122.383 120.400 0.018 0.000 2.338 101 D HA -0.003 4.637 4.640 -0.000 0.000 0.224 101 D C -0.391 175.988 176.300 0.132 0.000 0.967 101 D CA 0.959 55.023 54.000 0.106 0.000 0.896 101 D CB -0.112 40.776 40.800 0.147 0.000 1.028 101 D HN 0.540 nan 8.370 nan 0.000 0.493 102 Y N -0.390 119.834 120.300 -0.126 0.000 2.352 102 Y HA 0.441 4.991 4.550 -0.000 0.000 0.339 102 Y C -0.515 175.324 175.900 -0.102 0.000 0.992 102 Y CA -1.351 56.715 58.100 -0.057 0.000 1.100 102 Y CB 1.037 39.411 38.460 -0.143 0.000 1.192 102 Y HN -0.148 nan 8.280 nan 0.000 0.458 103 W N 1.221 122.494 121.300 -0.045 0.000 2.578 103 W HA 0.684 5.344 4.660 -0.000 0.000 0.346 103 W C 0.505 177.023 176.519 -0.002 0.000 1.075 103 W CA -1.073 56.232 57.345 -0.066 0.000 1.233 103 W CB 1.269 30.599 29.460 -0.216 0.000 1.358 103 W HN 0.695 nan 8.180 nan 0.000 0.574 104 G N 0.413 109.375 108.800 0.271 0.000 2.616 104 G HA2 0.267 4.227 3.960 -0.000 0.000 0.268 104 G HA3 0.267 4.227 3.960 -0.000 0.000 0.268 104 G C 0.440 175.522 174.900 0.303 0.000 1.213 104 G CA -0.499 44.728 45.100 0.213 0.000 0.926 104 G HN 0.642 nan 8.290 nan 0.000 0.523 105 Q N -0.736 119.187 119.800 0.205 0.000 2.436 105 Q HA 0.349 4.689 4.340 -0.000 0.000 0.209 105 Q C 1.083 177.228 176.000 0.243 0.000 0.965 105 Q CA 0.541 56.462 55.803 0.196 0.000 0.910 105 Q CB -0.088 28.714 28.738 0.105 0.000 0.980 105 Q HN 1.479 nan 8.270 nan 0.000 0.491 106 G N -0.880 108.045 108.800 0.208 0.000 2.712 106 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.686 106 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.686 106 G C -0.708 174.154 174.900 -0.064 0.000 1.321 106 G CA -0.368 44.654 45.100 -0.131 0.000 0.813 106 G HN 0.197 nan 8.290 nan 0.000 0.599 107 T N 0.757 115.260 114.554 -0.085 0.000 2.912 107 T HA 0.677 5.027 4.350 -0.000 0.000 0.299 107 T C -0.103 174.606 174.700 0.015 0.000 1.052 107 T CA -0.041 62.072 62.100 0.021 0.000 0.996 107 T CB 1.645 70.581 68.868 0.112 0.000 1.070 107 T HN 0.935 nan 8.240 nan 0.000 0.465 108 S N 2.117 117.827 115.700 0.017 0.000 2.438 108 S HA 0.437 4.907 4.470 -0.000 0.000 0.316 108 S C -0.088 174.558 174.600 0.076 0.000 1.084 108 S CA -0.628 57.583 58.200 0.018 0.000 1.107 108 S CB 0.769 63.958 63.200 -0.018 0.000 0.981 108 S HN 0.510 nan 8.310 nan 0.000 0.466 109 V N 4.491 124.496 119.914 0.151 0.000 2.320 109 V HA 0.246 4.366 4.120 -0.000 0.000 0.265 109 V C 0.259 176.439 176.094 0.144 0.000 1.048 109 V CA -0.548 61.857 62.300 0.176 0.000 0.865 109 V CB 0.519 32.516 31.823 0.291 0.000 1.043 109 V HN 0.830 nan 8.190 nan 0.000 0.474 110 T N 4.710 119.328 114.554 0.107 0.000 2.747 110 T HA 0.325 4.675 4.350 -0.000 0.000 0.301 110 T C 0.095 174.883 174.700 0.146 0.000 0.952 110 T CA -0.274 61.900 62.100 0.123 0.000 0.983 110 T CB 0.970 69.892 68.868 0.090 0.000 0.930 110 T HN 0.320 nan 8.240 nan 0.000 0.494 111 V N 3.873 123.876 119.914 0.148 0.000 2.339 111 V HA 0.569 4.689 4.120 -0.000 0.000 0.261 111 V C 0.389 176.570 176.094 0.146 0.000 1.058 111 V CA -0.191 62.188 62.300 0.131 0.000 0.897 111 V CB 0.414 32.303 31.823 0.110 0.000 1.052 111 V HN 0.915 nan 8.190 nan 0.000 0.480 112 S N 2.717 118.517 115.700 0.166 0.000 2.547 112 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 112 S C 0.622 175.290 174.600 0.114 0.000 1.150 112 S CA 0.061 58.355 58.200 0.156 0.000 0.850 112 S CB 2.192 65.563 63.200 0.284 0.000 1.118 112 S HN 0.773 nan 8.310 nan 0.000 0.461 113 S N 1.573 117.294 115.700 0.035 0.000 2.556 113 S HA 0.454 4.923 4.470 -0.000 0.000 0.216 113 S C 0.769 175.340 174.600 -0.048 0.000 0.970 113 S CA 0.133 58.339 58.200 0.009 0.000 0.912 113 S CB -0.025 63.170 63.200 -0.007 0.000 0.790 113 S HN 1.046 nan 8.310 nan 0.000 0.504 114 A N 2.279 125.004 122.820 -0.158 0.000 2.462 114 A HA 0.353 4.673 4.320 -0.000 0.000 0.243 114 A C 0.375 177.818 177.584 -0.235 0.000 1.076 114 A CA -0.341 51.456 52.037 -0.399 0.000 0.773 114 A CB 0.129 18.515 19.000 -1.024 0.000 1.010 114 A HN 0.487 nan 8.150 nan 0.000 0.493 115 K N 0.915 121.221 120.400 -0.156 0.000 2.219 115 K HA 0.269 4.589 4.320 -0.000 0.000 0.258 115 K C -0.170 176.563 176.600 0.222 0.000 1.008 115 K CA 0.085 56.394 56.287 0.036 0.000 0.928 115 K CB 0.377 32.889 32.500 0.019 0.000 0.983 115 K HN 0.617 nan 8.250 nan 0.000 0.484 116 T N 2.494 117.218 114.554 0.283 0.000 2.727 116 T HA 0.117 4.467 4.350 -0.000 0.000 0.295 116 T C -0.422 174.461 174.700 0.305 0.000 0.915 116 T CA -0.144 62.184 62.100 0.380 0.000 1.066 116 T CB 0.252 69.271 68.868 0.252 0.000 0.891 116 T HN 0.417 nan 8.240 nan 0.000 0.516 117 T N 6.847 121.617 114.554 0.360 0.000 2.823 117 T HA 0.472 4.822 4.350 -0.000 0.000 0.279 117 T C -2.530 172.301 174.700 0.217 0.000 0.998 117 T CA -1.681 60.558 62.100 0.232 0.000 0.994 117 T CB 1.668 70.634 68.868 0.164 0.000 0.960 117 T HN 0.206 nan 8.240 nan 0.000 0.448 118 P HA 0.278 nan 4.420 nan 0.000 0.274 118 P C -2.438 174.856 177.300 -0.009 0.000 1.231 118 P CA -1.512 61.648 63.100 0.100 0.000 0.790 118 P CB -0.163 31.593 31.700 0.093 0.000 0.951 119 P HA 0.094 nan 4.420 nan 0.000 0.276 119 P C -0.696 176.537 177.300 -0.112 0.000 1.252 119 P CA -0.135 62.917 63.100 -0.079 0.000 0.802 119 P CB 0.754 32.311 31.700 -0.240 0.000 1.035 120 S N 0.515 116.116 115.700 -0.164 0.000 2.474 120 S HA 0.341 4.811 4.470 -0.000 0.000 0.321 120 S C -0.485 173.782 174.600 -0.555 0.000 1.080 120 S CA -0.618 57.359 58.200 -0.372 0.000 1.106 120 S CB -0.086 62.873 63.200 -0.402 0.000 0.984 120 S HN 0.161 nan 8.310 nan 0.000 0.464 121 V N 7.106 126.737 119.914 -0.471 0.000 2.288 121 V HA 0.337 4.457 4.120 -0.000 0.000 0.266 121 V C -1.184 174.752 176.094 -0.265 0.000 1.048 121 V CA -0.573 61.527 62.300 -0.332 0.000 0.842 121 V CB -0.192 31.514 31.823 -0.195 0.000 1.064 121 V HN 0.756 nan 8.190 nan 0.000 0.472 122 Y N 6.904 127.211 120.300 0.012 0.000 2.367 122 Y HA 0.432 4.982 4.550 -0.000 0.000 0.342 122 Y C -1.763 174.157 175.900 0.033 0.000 0.979 122 Y CA -3.554 54.561 58.100 0.025 0.000 1.161 122 Y CB 0.844 39.322 38.460 0.030 0.000 1.155 122 Y HN 0.421 nan 8.280 nan 0.000 0.503 123 P HA 0.126 nan 4.420 nan 0.000 0.271 123 P C -0.968 176.422 177.300 0.150 0.000 1.218 123 P CA -0.191 63.003 63.100 0.157 0.000 0.780 123 P CB 1.561 33.349 31.700 0.146 0.000 0.901 124 L N 2.265 123.570 121.223 0.137 0.000 2.372 124 L HA 0.658 4.998 4.340 -0.000 0.000 0.273 124 L C -0.139 176.757 176.870 0.043 0.000 0.989 124 L CA -0.519 54.376 54.840 0.092 0.000 0.841 124 L CB 1.007 43.118 42.059 0.087 0.000 1.225 124 L HN 0.532 nan 8.230 nan 0.000 0.414 125 A N 4.696 127.554 122.820 0.063 0.000 2.515 125 A HA 0.999 5.318 4.320 -0.000 0.000 0.296 125 A C -2.776 174.880 177.584 0.120 0.000 1.094 125 A CA -1.347 50.727 52.037 0.061 0.000 0.718 125 A CB 1.204 20.383 19.000 0.298 0.000 1.307 125 A HN 0.483 nan 8.150 nan 0.000 0.408 126 P HA 0.505 nan 4.420 nan 0.000 0.274 126 P C 0.497 177.913 177.300 0.192 0.000 1.231 126 P CA 0.382 63.581 63.100 0.165 0.000 0.790 126 P CB 1.418 33.236 31.700 0.197 0.000 0.951 127 G N -0.416 108.452 108.800 0.114 0.000 3.341 127 G HA2 0.137 4.097 3.960 -0.000 0.000 0.186 127 G HA3 0.137 4.097 3.960 -0.000 0.000 0.186 127 G C -0.634 174.301 174.900 0.058 0.000 1.430 127 G CA -0.376 44.775 45.100 0.085 0.000 0.961 127 G HN 0.432 nan 8.290 nan 0.000 0.767 128 S N 1.465 117.189 115.700 0.039 0.000 3.480 128 S HA 0.316 4.786 4.470 -0.000 0.000 0.411 128 S C 0.808 175.426 174.600 0.029 0.000 1.164 128 S CA 0.967 59.183 58.200 0.027 0.000 1.084 128 S CB -0.372 62.839 63.200 0.019 0.000 0.759 128 S HN 2.145 nan 8.310 nan 0.000 0.515 129 A N 1.915 124.751 122.820 0.026 0.000 2.381 129 A HA 0.109 4.429 4.320 -0.000 0.000 0.283 129 A C 0.658 178.266 177.584 0.039 0.000 1.419 129 A CA -0.081 51.971 52.037 0.026 0.000 0.727 129 A CB -1.992 17.020 19.000 0.020 0.000 1.152 129 A HN 2.218 nan 8.150 nan 0.000 0.366 130 A N 1.735 124.582 122.820 0.044 0.000 2.550 130 A HA 0.191 4.511 4.320 -0.000 0.000 0.273 130 A C 1.071 178.698 177.584 0.073 0.000 1.017 130 A CA 1.305 53.383 52.037 0.068 0.000 0.910 130 A CB -0.252 18.775 19.000 0.045 0.000 0.891 130 A HN 0.969 nan 8.150 nan 0.000 0.507 131 Q N 1.891 121.748 119.800 0.094 0.000 2.247 131 Q HA 0.032 4.372 4.340 -0.000 0.000 0.234 131 Q C -0.060 175.995 176.000 0.091 0.000 0.899 131 Q CA 0.264 56.110 55.803 0.071 0.000 0.951 131 Q CB -0.178 28.589 28.738 0.049 0.000 1.057 131 Q HN 0.792 nan 8.270 nan 0.000 0.444 132 T N 0.648 115.273 114.554 0.119 0.000 3.783 132 T HA 0.077 4.427 4.350 -0.000 0.000 0.262 132 T C 0.529 175.274 174.700 0.076 0.000 1.381 132 T CA -0.309 61.873 62.100 0.136 0.000 1.155 132 T CB -0.540 68.427 68.868 0.165 0.000 1.256 132 T HN 0.523 nan 8.240 nan 0.000 0.807 133 N N 0.494 119.226 118.700 0.053 0.000 2.107 133 N HA -0.013 4.726 4.740 -0.000 0.000 0.230 133 N C 1.895 177.421 175.510 0.027 0.000 1.139 133 N CA 0.039 53.109 53.050 0.033 0.000 1.110 133 N CB -0.175 38.326 38.487 0.023 0.000 1.474 133 N HN 0.166 nan 8.380 nan 0.000 0.525 134 S N -1.129 114.582 115.700 0.017 0.000 2.481 134 S HA 0.136 4.606 4.470 -0.000 0.000 0.231 134 S C 0.555 175.161 174.600 0.010 0.000 0.996 134 S CA 0.295 58.502 58.200 0.011 0.000 0.942 134 S CB -0.410 62.793 63.200 0.005 0.000 0.768 134 S HN 0.557 nan 8.310 nan 0.000 0.520 135 M N 0.068 119.675 119.600 0.013 0.000 2.956 135 M HA 0.431 4.910 4.480 -0.000 0.000 0.272 135 M C -2.572 173.731 176.300 0.004 0.000 1.132 135 M CA -0.431 54.871 55.300 0.004 0.000 0.805 135 M CB 1.768 34.358 32.600 -0.016 0.000 1.639 135 M HN -0.054 nan 8.290 nan 0.000 0.520 136 V N 0.521 120.425 119.914 -0.018 0.000 2.588 136 V HA 0.697 4.817 4.120 -0.000 0.000 0.304 136 V C -0.603 175.391 176.094 -0.167 0.000 1.042 136 V CA -0.665 61.602 62.300 -0.055 0.000 0.877 136 V CB 1.570 33.398 31.823 0.009 0.000 0.996 136 V HN 0.814 nan 8.190 nan 0.000 0.425 137 T N 6.412 120.857 114.554 -0.182 0.000 2.753 137 T HA 0.614 4.963 4.350 -0.000 0.000 0.297 137 T C -0.259 174.258 174.700 -0.305 0.000 0.981 137 T CA -0.123 61.847 62.100 -0.218 0.000 0.956 137 T CB 0.310 69.094 68.868 -0.139 0.000 0.936 137 T HN 0.430 nan 8.240 nan 0.000 0.463 138 L N 2.844 123.822 121.223 -0.409 0.000 2.322 138 L HA 0.745 5.084 4.340 -0.000 0.000 0.279 138 L C 0.981 177.728 176.870 -0.205 0.000 1.036 138 L CA -0.741 53.840 54.840 -0.432 0.000 0.807 138 L CB 1.510 43.198 42.059 -0.619 0.000 1.226 138 L HN 0.680 nan 8.230 nan 0.000 0.433 139 G N 0.335 109.126 108.800 -0.014 0.000 2.887 139 G HA2 0.591 4.551 3.960 -0.000 0.000 0.277 139 G HA3 0.591 4.551 3.960 -0.000 0.000 0.277 139 G C -1.637 173.480 174.900 0.360 0.000 1.346 139 G CA -0.403 44.797 45.100 0.167 0.000 1.058 139 G HN 0.650 nan 8.290 nan 0.000 0.535 140 c N -0.021 118.754 118.600 0.293 0.000 3.097 140 c HA 0.432 5.002 4.570 -0.000 0.000 0.422 140 c C -1.290 172.883 174.090 0.138 0.000 0.999 140 c CA -0.858 55.584 56.329 0.188 0.000 1.235 140 c CB -0.052 42.495 42.510 0.062 0.000 1.615 140 c HN 0.708 nan 8.230 nan 0.000 0.553 141 L N 7.031 128.331 121.223 0.129 0.000 2.276 141 L HA 0.640 4.980 4.340 -0.000 0.000 0.286 141 L C -0.547 176.369 176.870 0.076 0.000 1.024 141 L CA -0.198 54.724 54.840 0.137 0.000 0.826 141 L CB 1.582 43.764 42.059 0.204 0.000 1.211 141 L HN 0.581 nan 8.230 nan 0.000 0.422 142 V N 5.889 125.838 119.914 0.059 0.000 2.334 142 V HA 0.339 4.459 4.120 -0.000 0.000 0.267 142 V C 0.168 176.343 176.094 0.134 0.000 1.040 142 V CA -0.494 61.812 62.300 0.010 0.000 0.866 142 V CB 1.177 32.977 31.823 -0.037 0.000 1.019 142 V HN 0.643 nan 8.190 nan 0.000 0.468 143 K N 3.435 123.878 120.400 0.072 0.000 2.316 143 K HA 0.638 4.958 4.320 -0.000 0.000 0.251 143 K C 0.542 177.214 176.600 0.119 0.000 0.934 143 K CA -0.052 56.314 56.287 0.132 0.000 0.802 143 K CB 1.780 34.381 32.500 0.167 0.000 1.171 143 K HN 0.910 nan 8.250 nan 0.000 0.426 144 G N 3.801 112.660 108.800 0.099 0.000 2.374 144 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.289 144 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.289 144 G C -0.899 174.050 174.900 0.081 0.000 1.004 144 G CA 1.020 46.147 45.100 0.044 0.000 1.292 144 G HN 0.641 nan 8.290 nan 0.000 0.502 145 Y N -1.432 118.886 120.300 0.030 0.000 2.634 145 Y HA 0.893 5.442 4.550 -0.000 0.000 0.340 145 Y C -0.638 175.383 175.900 0.202 0.000 1.058 145 Y CA -3.092 54.975 58.100 -0.056 0.000 1.081 145 Y CB 1.554 39.790 38.460 -0.373 0.000 1.295 145 Y HN 0.635 nan 8.280 nan 0.000 0.487 146 F N 2.657 122.713 119.950 0.178 0.000 2.654 146 F HA 0.667 5.194 4.527 -0.000 0.000 0.314 146 F C -3.200 172.897 175.800 0.494 0.000 1.116 146 F CA -1.895 56.296 58.000 0.319 0.000 1.017 146 F CB 2.395 41.480 39.000 0.141 0.000 1.285 146 F HN 0.462 nan 8.300 nan 0.000 0.448 147 P HA 0.266 nan 4.420 nan 0.000 0.289 147 P C -0.968 176.270 177.300 -0.104 0.000 1.300 147 P CA -0.308 62.245 63.100 -0.912 0.000 0.828 147 P CB 1.297 32.298 31.700 -1.165 0.000 1.235 148 E N 0.456 120.435 120.200 -0.369 0.000 2.422 148 E HA 0.158 4.508 4.350 -0.000 0.000 0.260 148 E C -1.765 174.769 176.600 -0.110 0.000 1.108 148 E CA -0.637 55.610 56.400 -0.256 0.000 0.943 148 E CB -0.225 29.165 29.700 -0.517 0.000 0.961 148 E HN 0.432 nan 8.360 nan 0.000 0.443 149 P HA 0.351 nan 4.420 nan 0.000 0.290 149 P C -0.961 176.303 177.300 -0.059 0.000 1.307 149 P CA -0.608 62.455 63.100 -0.062 0.000 0.948 149 P CB 1.714 33.366 31.700 -0.080 0.000 1.312 150 V N -2.988 116.822 119.914 -0.173 0.000 3.126 150 V HA 0.853 4.973 4.120 -0.000 0.000 0.314 150 V C -0.813 175.184 176.094 -0.162 0.000 1.138 150 V CA -0.680 61.479 62.300 -0.234 0.000 1.034 150 V CB 1.594 33.110 31.823 -0.512 0.000 1.075 150 V HN 0.569 nan 8.190 nan 0.000 0.442 151 T N 1.550 116.015 114.554 -0.149 0.000 2.963 151 T HA 0.545 4.895 4.350 -0.000 0.000 0.328 151 T C -0.503 174.109 174.700 -0.145 0.000 1.048 151 T CA -0.331 61.698 62.100 -0.119 0.000 1.033 151 T CB 0.845 69.659 68.868 -0.091 0.000 1.010 151 T HN 0.737 nan 8.240 nan 0.000 0.469 152 V N 3.292 123.117 119.914 -0.149 0.000 2.498 152 V HA 0.696 4.816 4.120 -0.000 0.000 0.279 152 V C 0.619 176.586 176.094 -0.211 0.000 1.048 152 V CA -0.212 61.955 62.300 -0.222 0.000 0.967 152 V CB 1.352 33.059 31.823 -0.192 0.000 0.988 152 V HN 0.961 nan 8.190 nan 0.000 0.473 153 T N 4.646 119.012 114.554 -0.313 0.000 2.993 153 T HA 0.519 4.869 4.350 -0.000 0.000 0.312 153 T C -1.596 172.922 174.700 -0.303 0.000 1.115 153 T CA -0.460 61.526 62.100 -0.189 0.000 1.027 153 T CB 0.734 69.549 68.868 -0.089 0.000 1.116 153 T HN 0.503 nan 8.240 nan 0.000 0.464 154 W N 3.144 124.437 121.300 -0.012 0.000 2.417 154 W HA 0.475 5.135 4.660 -0.000 0.000 0.317 154 W C 0.811 177.329 176.519 -0.002 0.000 1.121 154 W CA -0.379 56.962 57.345 -0.006 0.000 1.208 154 W CB 0.388 29.844 29.460 -0.008 0.000 1.253 154 W HN 0.781 nan 8.180 nan 0.000 0.533 155 N N 1.672 120.504 118.700 0.220 0.000 2.707 155 N HA -0.259 4.481 4.740 -0.000 0.000 0.253 155 N C 0.157 175.717 175.510 0.083 0.000 0.998 155 N CA 1.548 54.681 53.050 0.137 0.000 0.751 155 N CB -1.560 37.016 38.487 0.148 0.000 0.920 155 N HN 0.518 nan 8.380 nan 0.000 0.539 156 S N -3.010 112.717 115.700 0.045 0.000 3.587 156 S HA -0.156 4.314 4.470 -0.000 0.000 0.337 156 S C 1.497 176.116 174.600 0.032 0.000 1.119 156 S CA 1.677 59.890 58.200 0.022 0.000 0.976 156 S CB -1.540 61.672 63.200 0.019 0.000 0.922 156 S HN 1.555 nan 8.310 nan 0.000 0.503 157 G N -0.693 108.141 108.800 0.056 0.000 2.268 157 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.240 157 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.240 157 G C 0.989 175.927 174.900 0.064 0.000 1.010 157 G CA 0.727 45.862 45.100 0.058 0.000 0.618 157 G HN 0.911 nan 8.290 nan 0.000 0.516 158 S N -0.038 115.699 115.700 0.061 0.000 2.359 158 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 158 S C 1.366 176.001 174.600 0.059 0.000 1.035 158 S CA 1.382 59.613 58.200 0.052 0.000 1.018 158 S CB -0.152 63.077 63.200 0.050 0.000 0.876 158 S HN 0.963 nan 8.310 nan 0.000 0.448 159 L N 2.508 123.785 121.223 0.089 0.000 2.416 159 L HA 0.297 4.637 4.340 -0.000 0.000 0.243 159 L C 1.336 178.250 176.870 0.073 0.000 1.373 159 L CA 0.029 54.914 54.840 0.074 0.000 1.227 159 L CB -0.660 41.461 42.059 0.103 0.000 1.428 159 L HN 0.118 nan 8.230 nan 0.000 0.425 160 S N 0.034 115.761 115.700 0.046 0.000 2.421 160 S HA 0.004 4.474 4.470 -0.000 0.000 0.224 160 S C 1.354 175.951 174.600 -0.004 0.000 1.035 160 S CA 0.816 59.037 58.200 0.036 0.000 0.953 160 S CB 0.033 63.248 63.200 0.025 0.000 0.810 160 S HN 0.648 nan 8.310 nan 0.000 0.497 161 S N 1.403 117.092 115.700 -0.018 0.000 3.305 161 S HA 0.452 4.921 4.470 -0.000 0.000 0.248 161 S C 0.681 175.252 174.600 -0.048 0.000 1.288 161 S CA 0.292 58.472 58.200 -0.033 0.000 1.249 161 S CB -0.218 62.968 63.200 -0.024 0.000 1.116 161 S HN 0.743 nan 8.310 nan 0.000 0.465 162 G N 0.008 108.770 108.800 -0.064 0.000 4.782 162 G HA2 0.158 4.118 3.960 -0.000 0.000 0.221 162 G HA3 0.158 4.118 3.960 -0.000 0.000 0.221 162 G C -0.359 174.516 174.900 -0.041 0.000 0.706 162 G CA -0.121 44.948 45.100 -0.051 0.000 1.108 162 G HN 0.463 nan 8.290 nan 0.000 0.722 163 V N -0.066 119.812 119.914 -0.059 0.000 2.713 163 V HA 0.810 4.930 4.120 -0.000 0.000 0.307 163 V C -0.923 175.175 176.094 0.007 0.000 1.052 163 V CA -0.817 61.474 62.300 -0.015 0.000 0.967 163 V CB 1.667 33.501 31.823 0.018 0.000 1.019 163 V HN 0.291 nan 8.190 nan 0.000 0.459 164 H N 3.327 122.357 119.070 -0.067 0.000 3.177 164 H HA 0.311 4.867 4.556 -0.000 0.000 0.314 164 H C -0.863 174.319 175.328 -0.244 0.000 1.059 164 H CA -0.543 55.354 56.048 -0.252 0.000 1.515 164 H CB 1.661 31.186 29.762 -0.395 0.000 1.672 164 H HN 0.718 nan 8.280 nan 0.000 0.514 165 T N 4.248 118.753 114.554 -0.081 0.000 2.771 165 T HA 0.248 4.598 4.350 -0.000 0.000 0.291 165 T C 0.180 174.814 174.700 -0.110 0.000 0.954 165 T CA -0.346 61.787 62.100 0.055 0.000 1.045 165 T CB 0.259 69.165 68.868 0.063 0.000 0.917 165 T HN 0.165 nan 8.240 nan 0.000 0.484 166 F N 3.179 123.194 119.950 0.108 0.000 2.377 166 F HA 0.431 4.958 4.527 -0.000 0.000 0.328 166 F C -1.791 174.054 175.800 0.075 0.000 1.094 166 F CA -2.649 55.405 58.000 0.090 0.000 1.093 166 F CB 0.025 39.079 39.000 0.090 0.000 1.214 166 F HN 0.324 nan 8.300 nan 0.000 0.518 167 P HA 0.126 nan 4.420 nan 0.000 0.266 167 P C -0.824 176.584 177.300 0.181 0.000 1.195 167 P CA -0.039 63.149 63.100 0.147 0.000 0.768 167 P CB 0.465 32.237 31.700 0.121 0.000 0.838 168 A N 2.760 125.675 122.820 0.159 0.000 2.366 168 A HA 0.485 4.805 4.320 -0.000 0.000 0.249 168 A C -0.264 177.452 177.584 0.220 0.000 1.084 168 A CA -0.172 51.989 52.037 0.205 0.000 0.794 168 A CB 0.363 19.483 19.000 0.200 0.000 1.034 168 A HN 0.462 nan 8.150 nan 0.000 0.491 169 V N 2.874 122.930 119.914 0.236 0.000 2.623 169 V HA 0.567 4.687 4.120 -0.000 0.000 0.304 169 V C -0.600 175.575 176.094 0.134 0.000 1.054 169 V CA -0.782 61.630 62.300 0.186 0.000 0.882 169 V CB 1.352 33.241 31.823 0.110 0.000 1.002 169 V HN 0.959 nan 8.190 nan 0.000 0.424 170 L N 5.362 126.618 121.223 0.055 0.000 2.426 170 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 170 L C -0.094 176.698 176.870 -0.131 0.000 1.169 170 L CA 0.332 55.035 54.840 -0.228 0.000 0.836 170 L CB 0.902 42.780 42.059 -0.301 0.000 1.112 170 L HN 0.946 nan 8.230 nan 0.000 0.465 171 Q N 3.204 122.903 119.800 -0.168 0.000 2.487 171 Q HA 0.148 4.487 4.340 -0.000 0.000 0.234 171 Q C -0.270 175.657 176.000 -0.122 0.000 0.828 171 Q CA 0.335 56.076 55.803 -0.102 0.000 0.907 171 Q CB 1.211 29.916 28.738 -0.056 0.000 1.462 171 Q HN 0.847 nan 8.270 nan 0.000 0.442 172 S N 2.413 118.042 115.700 -0.118 0.000 3.748 172 S HA -0.183 4.287 4.470 -0.000 0.000 0.329 172 S C -0.265 174.233 174.600 -0.171 0.000 1.104 172 S CA 1.552 59.681 58.200 -0.119 0.000 0.954 172 S CB -2.207 60.942 63.200 -0.085 0.000 0.910 172 S HN 1.067 nan 8.310 nan 0.000 0.494 173 D N -0.989 119.274 120.400 -0.228 0.000 2.870 173 D HA -0.132 4.508 4.640 -0.000 0.000 0.228 173 D C -0.221 175.885 176.300 -0.324 0.000 1.147 173 D CA 1.551 55.352 54.000 -0.332 0.000 0.757 173 D CB -1.330 39.254 40.800 -0.360 0.000 1.091 173 D HN 0.854 nan 8.370 nan 0.000 0.429 174 L N -0.319 120.736 121.223 -0.280 0.000 2.409 174 L HA 0.602 4.942 4.340 -0.000 0.000 0.262 174 L C -0.741 175.925 176.870 -0.340 0.000 0.992 174 L CA -1.105 53.608 54.840 -0.212 0.000 0.817 174 L CB 1.495 43.481 42.059 -0.121 0.000 1.350 174 L HN -0.125 nan 8.230 nan 0.000 0.411 175 Y N 0.083 120.147 120.300 -0.394 0.000 2.409 175 Y HA 0.594 5.144 4.550 -0.000 0.000 0.339 175 Y C 0.028 175.684 175.900 -0.406 0.000 1.033 175 Y CA -0.592 57.189 58.100 -0.531 0.000 1.094 175 Y CB 2.411 40.252 38.460 -1.031 0.000 1.210 175 Y HN 0.361 nan 8.280 nan 0.000 0.456 176 T N 5.241 119.843 114.554 0.080 0.000 2.861 176 T HA 0.701 5.050 4.350 -0.000 0.000 0.287 176 T C -1.421 173.417 174.700 0.231 0.000 1.003 176 T CA -0.670 61.529 62.100 0.166 0.000 0.977 176 T CB 1.284 70.215 68.868 0.106 0.000 0.996 176 T HN 0.447 nan 8.240 nan 0.000 0.448 177 L N 0.228 121.609 121.223 0.263 0.000 2.518 177 L HA 0.974 5.314 4.340 -0.000 0.000 0.257 177 L C -0.855 176.126 176.870 0.185 0.000 0.980 177 L CA -1.109 53.867 54.840 0.227 0.000 0.837 177 L CB 1.555 43.758 42.059 0.241 0.000 1.410 177 L HN 0.694 nan 8.230 nan 0.000 0.410 178 S N 0.489 116.319 115.700 0.217 0.000 2.595 178 S HA 0.920 5.390 4.470 -0.000 0.000 0.281 178 S C -0.661 174.177 174.600 0.397 0.000 1.117 178 S CA -0.505 57.829 58.200 0.224 0.000 0.873 178 S CB 1.564 64.835 63.200 0.118 0.000 1.108 178 S HN 1.147 nan 8.310 nan 0.000 0.477 179 S N 0.660 116.600 115.700 0.400 0.000 2.548 179 S HA 0.806 5.276 4.470 -0.000 0.000 0.286 179 S C -1.293 173.670 174.600 0.604 0.000 1.098 179 S CA -0.526 57.990 58.200 0.527 0.000 0.930 179 S CB 1.289 64.771 63.200 0.470 0.000 1.070 179 S HN 1.342 nan 8.310 nan 0.000 0.480 180 S N 2.556 118.537 115.700 0.469 0.000 2.721 180 S HA 0.487 4.957 4.470 -0.000 0.000 0.264 180 S C -0.591 173.925 174.600 -0.139 0.000 1.161 180 S CA -0.655 57.642 58.200 0.161 0.000 1.113 180 S CB 0.653 63.963 63.200 0.184 0.000 1.079 180 S HN 0.811 nan 8.310 nan 0.000 0.479 181 V N 3.121 122.633 119.914 -0.670 0.000 3.083 181 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 181 V C -0.035 175.782 176.094 -0.462 0.000 1.077 181 V CA 0.094 61.964 62.300 -0.717 0.000 1.073 181 V CB 1.681 32.697 31.823 -1.346 0.000 1.081 181 V HN 1.095 nan 8.190 nan 0.000 0.474 182 T N 3.142 117.514 114.554 -0.303 0.000 2.963 182 T HA 0.585 4.935 4.350 -0.000 0.000 0.328 182 T C -0.748 173.851 174.700 -0.169 0.000 1.048 182 T CA -0.518 61.451 62.100 -0.218 0.000 1.033 182 T CB 0.665 69.451 68.868 -0.136 0.000 1.010 182 T HN 0.939 nan 8.240 nan 0.000 0.469 183 V N 0.832 120.642 119.914 -0.174 0.000 2.567 183 V HA 0.708 4.828 4.120 -0.000 0.000 0.289 183 V C -2.520 173.560 176.094 -0.023 0.000 1.049 183 V CA -2.914 59.334 62.300 -0.088 0.000 0.969 183 V CB 1.001 32.786 31.823 -0.065 0.000 0.995 183 V HN 0.651 nan 8.190 nan 0.000 0.471 184 P HA 0.183 nan 4.420 nan 0.000 0.279 184 P C 0.921 178.253 177.300 0.053 0.000 1.318 184 P CA 0.248 63.360 63.100 0.020 0.000 0.819 184 P CB 1.332 33.039 31.700 0.012 0.000 0.927 185 S N 3.538 119.280 115.700 0.070 0.000 2.705 185 S HA -0.321 4.149 4.470 -0.000 0.000 0.359 185 S C 1.707 176.362 174.600 0.092 0.000 1.373 185 S CA 2.809 61.067 58.200 0.095 0.000 1.179 185 S CB -1.686 61.551 63.200 0.062 0.000 1.312 185 S HN 0.779 nan 8.310 nan 0.000 0.458 186 S N 0.584 116.319 115.700 0.058 0.000 2.727 186 S HA 0.077 4.547 4.470 -0.000 0.000 0.226 186 S C 1.146 175.781 174.600 0.058 0.000 0.963 186 S CA 1.075 59.302 58.200 0.044 0.000 0.950 186 S CB -0.467 62.749 63.200 0.028 0.000 0.779 186 S HN 0.806 nan 8.310 nan 0.000 0.532 187 T N -4.888 109.721 114.554 0.091 0.000 3.040 187 T HA 0.202 4.552 4.350 -0.000 0.000 0.266 187 T C 0.757 175.573 174.700 0.193 0.000 1.005 187 T CA -0.500 61.663 62.100 0.105 0.000 0.906 187 T CB -0.189 68.722 68.868 0.073 0.000 1.082 187 T HN 0.480 nan 8.240 nan 0.000 0.531 188 W N 3.092 124.389 121.300 -0.004 0.000 2.686 188 W HA 0.353 5.013 4.660 -0.000 0.000 0.303 188 W C -1.917 174.610 176.519 0.012 0.000 1.041 188 W CA 0.344 57.690 57.345 0.001 0.000 1.494 188 W CB -1.118 28.340 29.460 -0.005 0.000 1.266 188 W HN 0.029 nan 8.180 nan 0.000 0.477 189 P HA -0.199 nan 4.420 nan 0.000 0.218 189 P C 1.898 179.106 177.300 -0.153 0.000 1.146 189 P CA 3.050 65.870 63.100 -0.468 0.000 0.820 189 P CB -0.121 31.268 31.700 -0.518 0.000 0.778 190 S N -0.850 114.815 115.700 -0.058 0.000 2.359 190 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 190 S C 1.009 175.619 174.600 0.017 0.000 1.038 190 S CA 1.343 59.535 58.200 -0.013 0.000 1.051 190 S CB -0.536 62.672 63.200 0.013 0.000 0.944 190 S HN 0.332 nan 8.310 nan 0.000 0.433 191 E N 0.001 120.237 120.200 0.061 0.000 2.469 191 E HA 0.415 4.765 4.350 -0.000 0.000 0.246 191 E C -0.841 175.836 176.600 0.128 0.000 0.969 191 E CA -0.593 55.854 56.400 0.079 0.000 0.881 191 E CB 0.883 30.631 29.700 0.079 0.000 1.320 191 E HN 0.196 nan 8.360 nan 0.000 0.421 192 T N -0.327 114.305 114.554 0.130 0.000 2.771 192 T HA 0.410 4.760 4.350 -0.000 0.000 0.281 192 T C -0.300 174.516 174.700 0.193 0.000 0.982 192 T CA -0.768 61.433 62.100 0.169 0.000 0.978 192 T CB 0.909 69.853 68.868 0.126 0.000 0.930 192 T HN 0.071 nan 8.240 nan 0.000 0.447 193 V N 4.150 124.217 119.914 0.254 0.000 2.383 193 V HA 0.491 4.611 4.120 -0.000 0.000 0.275 193 V C 0.172 176.438 176.094 0.287 0.000 1.036 193 V CA -0.350 62.097 62.300 0.246 0.000 0.889 193 V CB 1.210 33.120 31.823 0.145 0.000 0.985 193 V HN 1.111 nan 8.190 nan 0.000 0.459 194 T N 3.873 118.598 114.554 0.285 0.000 2.861 194 T HA 0.379 4.729 4.350 -0.000 0.000 0.287 194 T C -0.348 174.381 174.700 0.048 0.000 1.003 194 T CA -0.454 61.746 62.100 0.166 0.000 0.977 194 T CB 1.234 70.155 68.868 0.087 0.000 0.996 194 T HN 0.901 nan 8.240 nan 0.000 0.448 195 c N 2.831 121.283 118.600 -0.247 0.000 2.281 195 c HA 0.703 5.273 4.570 -0.000 0.000 0.325 195 c C -0.180 173.656 174.090 -0.423 0.000 1.282 195 c CA -1.271 54.601 56.329 -0.762 0.000 1.640 195 c CB -1.276 40.385 42.510 -1.414 0.000 2.288 195 c HN 0.872 nan 8.230 nan 0.000 0.507 196 N N 2.785 121.267 118.700 -0.363 0.000 2.462 196 N HA 0.481 5.221 4.740 -0.000 0.000 0.242 196 N C -0.198 175.167 175.510 -0.241 0.000 1.010 196 N CA -0.474 52.441 53.050 -0.225 0.000 0.939 196 N CB 1.647 40.046 38.487 -0.146 0.000 1.127 196 N HN 0.862 nan 8.380 nan 0.000 0.509 197 V N 0.206 119.992 119.914 -0.214 0.000 2.630 197 V HA 0.949 5.069 4.120 -0.000 0.000 0.305 197 V C -0.383 175.622 176.094 -0.148 0.000 1.046 197 V CA -0.874 61.304 62.300 -0.202 0.000 0.934 197 V CB 1.291 32.978 31.823 -0.227 0.000 1.003 197 V HN 0.647 nan 8.190 nan 0.000 0.451 198 A N 3.693 126.431 122.820 -0.137 0.000 2.381 198 A HA 0.604 4.924 4.320 -0.000 0.000 0.299 198 A C -0.805 176.745 177.584 -0.057 0.000 1.049 198 A CA -0.527 51.458 52.037 -0.087 0.000 0.715 198 A CB 0.903 19.857 19.000 -0.078 0.000 1.222 198 A HN 1.202 nan 8.150 nan 0.000 0.428 199 H N 4.866 123.844 119.070 -0.152 0.000 2.697 199 H HA 0.298 4.854 4.556 -0.000 0.000 0.270 199 H C -2.254 173.026 175.328 -0.079 0.000 1.188 199 H CA -2.021 53.940 56.048 -0.145 0.000 1.322 199 H CB 1.488 31.169 29.762 -0.135 0.000 1.405 199 H HN 0.382 nan 8.280 nan 0.000 0.502 200 P HA -0.065 nan 4.420 nan 0.000 0.219 200 P C 1.372 178.519 177.300 -0.256 0.000 1.150 200 P CA 1.081 64.078 63.100 -0.172 0.000 0.814 200 P CB 0.202 31.827 31.700 -0.126 0.000 0.787 201 A N 0.008 122.546 122.820 -0.469 0.000 2.194 201 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 201 A C 1.830 179.219 177.584 -0.325 0.000 1.162 201 A CA 2.107 53.883 52.037 -0.435 0.000 0.674 201 A CB -1.160 17.504 19.000 -0.560 0.000 0.789 201 A HN 0.370 nan 8.150 nan 0.000 0.470 202 S N -3.350 112.162 115.700 -0.313 0.000 2.893 202 S HA 0.309 4.778 4.470 -0.000 0.000 0.258 202 S C 0.310 174.904 174.600 -0.011 0.000 1.034 202 S CA 0.655 58.827 58.200 -0.047 0.000 1.167 202 S CB -0.409 62.894 63.200 0.171 0.000 1.137 202 S HN 0.787 nan 8.310 nan 0.000 0.650 203 S N 1.329 116.996 115.700 -0.054 0.000 3.608 203 S HA -0.113 4.357 4.470 -0.000 0.000 0.382 203 S C -0.150 174.450 174.600 -0.000 0.000 0.945 203 S CA 0.959 59.143 58.200 -0.027 0.000 1.256 203 S CB -2.138 61.052 63.200 -0.016 0.000 0.913 203 S HN 0.820 nan 8.310 nan 0.000 0.518 204 T N 1.737 116.297 114.554 0.010 0.000 2.848 204 T HA 0.609 4.959 4.350 -0.000 0.000 0.285 204 T C -0.296 174.399 174.700 -0.007 0.000 0.995 204 T CA -0.817 61.295 62.100 0.020 0.000 0.970 204 T CB 2.070 70.976 68.868 0.064 0.000 0.976 204 T HN 0.386 nan 8.240 nan 0.000 0.441 205 K N 3.100 123.487 120.400 -0.022 0.000 2.640 205 K HA 0.556 4.876 4.320 -0.000 0.000 0.245 205 K C -1.560 175.012 176.600 -0.047 0.000 0.962 205 K CA -0.533 55.730 56.287 -0.040 0.000 0.896 205 K CB 1.077 33.557 32.500 -0.034 0.000 1.147 205 K HN 0.410 nan 8.250 nan 0.000 0.445 206 V N 2.957 122.830 119.914 -0.069 0.000 2.483 206 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 206 V C -0.680 175.363 176.094 -0.085 0.000 1.035 206 V CA -0.730 61.526 62.300 -0.074 0.000 0.896 206 V CB 1.723 33.490 31.823 -0.093 0.000 0.986 206 V HN 0.715 nan 8.190 nan 0.000 0.447 207 D N 3.360 123.723 120.400 -0.061 0.000 2.446 207 D HA 0.378 5.018 4.640 -0.000 0.000 0.251 207 D C -0.412 175.865 176.300 -0.037 0.000 1.137 207 D CA -0.569 53.398 54.000 -0.056 0.000 0.890 207 D CB 1.601 42.383 40.800 -0.029 0.000 1.071 207 D HN 0.236 nan 8.370 nan 0.000 0.528 208 K N 2.223 122.590 120.400 -0.055 0.000 2.281 208 K HA 0.169 4.489 4.320 -0.000 0.000 0.272 208 K C -0.071 176.546 176.600 0.028 0.000 1.048 208 K CA -0.852 55.426 56.287 -0.014 0.000 0.898 208 K CB 0.702 33.184 32.500 -0.030 0.000 1.128 208 K HN 0.068 nan 8.250 nan 0.000 0.460 209 K N 5.619 126.059 120.400 0.067 0.000 2.276 209 K HA 0.168 4.488 4.320 -0.000 0.000 0.285 209 K C -0.304 176.391 176.600 0.158 0.000 1.062 209 K CA -0.248 56.108 56.287 0.115 0.000 0.918 209 K CB 0.589 33.153 32.500 0.106 0.000 1.055 209 K HN 0.415 nan 8.250 nan 0.000 0.477 210 I N 5.398 126.097 120.570 0.216 0.000 2.494 210 I HA -0.039 4.131 4.170 -0.000 0.000 0.289 210 I C 0.607 176.941 176.117 0.361 0.000 1.106 210 I CA -0.341 61.116 61.300 0.261 0.000 1.369 210 I CB 0.208 38.347 38.000 0.233 0.000 1.410 210 I HN 0.424 nan 8.210 nan 0.000 0.523 211 V N 6.225 126.314 119.914 0.292 0.000 2.644 211 V HA 0.500 4.620 4.120 -0.000 0.000 0.295 211 V C -2.435 173.843 176.094 0.307 0.000 1.053 211 V CA -2.371 60.078 62.300 0.248 0.000 0.987 211 V CB 0.914 32.820 31.823 0.139 0.000 1.006 211 V HN 0.484 nan 8.190 nan 0.000 0.472 212 P HA 0.286 nan 4.420 nan 0.000 0.269 212 P C 0.295 177.610 177.300 0.026 0.000 1.252 212 P CA 0.081 63.132 63.100 -0.081 0.000 0.780 212 P CB 0.573 31.984 31.700 -0.482 0.000 0.829 213 R N 2.844 123.433 120.500 0.148 0.000 2.080 213 R HA -0.043 4.297 4.340 -0.000 0.000 0.222 213 R C 0.243 176.575 176.300 0.053 0.000 1.107 213 R CA 0.399 56.560 56.100 0.101 0.000 0.980 213 R CB -0.026 30.355 30.300 0.135 0.000 0.879 213 R HN 0.458 nan 8.270 nan 0.000 0.439 214 D N 0.000 120.444 120.400 0.074 0.000 6.856 214 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 214 D CA 0.000 54.014 54.000 0.023 0.000 0.868 214 D CB 0.000 40.733 40.800 -0.113 0.000 0.688 214 D HN 0.000 nan 8.370 nan 0.000 0.683