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 1q72_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVTLQESGGG LVQPGGSMKL ScAASGFTFS DAWVDWVRQS PGKGLEWVAE DATA SEQUENCE IANNHATKYT ESVKGRFTIS RDDSKSSVYL QLRAEDTGIY YcTSVPQLGF DATA SEQUENCE AYWGQGTLVT VSAASTTPPS VYPLAPGSGG AXXXGSMVTL GcLVKGYFPE DATA SEQUENCE PVTVXTWXXX XNSGALSSGX VHTFPAVLNG DXXLYTLSSS VTVPSSXTWP DATA SEQUENCE XSQTVTXcNV AHPASSTQVD KKIXXVPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.573 176.600 -0.044 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 V N 2.599 122.438 119.914 -0.126 0.000 2.655 2 V HA 0.566 4.690 4.120 0.006 0.000 0.300 2 V C -0.701 175.313 176.094 -0.134 0.000 1.044 2 V CA 0.994 63.156 62.300 -0.229 0.000 1.095 2 V CB 0.873 32.176 31.823 -0.867 0.000 0.952 2 V HN 0.776 nan 8.190 nan 0.000 0.485 3 T N 7.550 122.098 114.554 -0.010 0.000 2.982 3 T HA 0.539 4.892 4.350 0.006 0.000 0.321 3 T C -1.018 173.742 174.700 0.101 0.000 1.229 3 T CA -0.457 61.659 62.100 0.027 0.000 1.044 3 T CB 1.338 70.218 68.868 0.020 0.000 1.184 3 T HN 0.616 nan 8.240 nan 0.000 0.477 4 L N 2.403 123.675 121.223 0.081 0.000 2.409 4 L HA 0.606 4.949 4.340 0.006 0.000 0.272 4 L C -0.604 176.299 176.870 0.055 0.000 0.980 4 L CA -0.629 54.259 54.840 0.081 0.000 0.826 4 L CB 2.356 44.465 42.059 0.082 0.000 1.268 4 L HN 0.541 nan 8.230 nan 0.000 0.407 5 Q N 2.593 122.409 119.800 0.027 0.000 2.290 5 Q HA 0.377 4.721 4.340 0.006 0.000 0.269 5 Q C -1.226 174.802 176.000 0.047 0.000 1.016 5 Q CA -0.673 55.154 55.803 0.039 0.000 0.754 5 Q CB 2.167 30.918 28.738 0.022 0.000 1.247 5 Q HN 0.537 nan 8.270 nan 0.000 0.451 6 E N 0.999 121.254 120.200 0.092 0.000 2.349 6 E HA 0.542 4.896 4.350 0.006 0.000 0.262 6 E C -0.782 175.882 176.600 0.106 0.000 1.088 6 E CA -0.105 56.386 56.400 0.151 0.000 0.899 6 E CB 1.492 31.336 29.700 0.241 0.000 1.044 6 E HN 0.620 nan 8.360 nan 0.000 0.420 7 S N -0.871 114.894 115.700 0.108 0.000 2.611 7 S HA 0.640 5.114 4.470 0.006 0.000 0.268 7 S C 0.470 175.086 174.600 0.027 0.000 1.156 7 S CA -0.499 57.731 58.200 0.051 0.000 0.817 7 S CB 1.293 64.515 63.200 0.038 0.000 1.122 7 S HN 1.066 nan 8.310 nan 0.000 0.466 8 G N -0.443 108.350 108.800 -0.012 0.000 2.175 8 G HA2 0.039 4.003 3.960 0.006 0.000 0.244 8 G HA3 0.039 4.003 3.960 0.006 0.000 0.244 8 G C 0.746 175.587 174.900 -0.097 0.000 0.982 8 G CA 0.319 45.389 45.100 -0.050 0.000 0.641 8 G HN 1.552 nan 8.290 nan 0.000 0.527 9 G N -0.799 107.950 108.800 -0.084 0.000 2.516 9 G HA2 0.828 4.791 3.960 0.006 0.000 0.276 9 G HA3 0.828 4.791 3.960 0.006 0.000 0.276 9 G C 0.841 175.685 174.900 -0.093 0.000 1.390 9 G CA 1.056 46.089 45.100 -0.111 0.000 1.050 9 G HN 1.969 nan 8.290 nan 0.000 0.519 10 G N -2.096 106.652 108.800 -0.086 0.000 2.331 10 G HA2 0.337 4.300 3.960 0.006 0.000 0.479 10 G HA3 0.337 4.300 3.960 0.006 0.000 0.479 10 G C -1.031 173.832 174.900 -0.062 0.000 1.262 10 G CA -0.209 44.846 45.100 -0.075 0.000 1.029 10 G HN 1.395 nan 8.290 nan 0.000 0.487 11 L N 0.200 121.396 121.223 -0.045 0.000 2.410 11 L HA 0.749 5.093 4.340 0.006 0.000 0.273 11 L C 0.354 177.227 176.870 0.006 0.000 1.152 11 L CA -0.138 54.702 54.840 0.001 0.000 0.855 11 L CB 1.177 43.263 42.059 0.045 0.000 1.129 11 L HN 1.412 nan 8.230 nan 0.000 0.463 12 V N 5.101 125.028 119.914 0.022 0.000 2.888 12 V HA 0.414 4.537 4.120 0.006 0.000 0.309 12 V C -0.697 175.415 176.094 0.030 0.000 1.114 12 V CA -0.751 61.551 62.300 0.003 0.000 0.940 12 V CB 2.118 33.916 31.823 -0.042 0.000 1.021 12 V HN 0.946 nan 8.190 nan 0.000 0.426 13 Q N 7.076 126.889 119.800 0.021 0.000 2.337 13 Q HA 0.384 4.727 4.340 0.006 0.000 0.270 13 Q C -2.517 173.496 176.000 0.022 0.000 1.002 13 Q CA -0.929 54.890 55.803 0.026 0.000 0.888 13 Q CB 1.290 30.037 28.738 0.014 0.000 1.222 13 Q HN 0.537 nan 8.270 nan 0.000 0.400 14 P HA 0.062 nan 4.420 nan 0.000 0.264 14 P C 0.133 177.444 177.300 0.018 0.000 1.193 14 P CA 1.366 64.483 63.100 0.029 0.000 0.763 14 P CB 0.653 32.370 31.700 0.028 0.000 0.810 15 G N 1.873 110.684 108.800 0.019 0.000 2.205 15 G HA2 -0.181 3.783 3.960 0.006 0.000 0.261 15 G HA3 -0.181 3.783 3.960 0.006 0.000 0.261 15 G C 0.669 175.569 174.900 0.001 0.000 0.980 15 G CA -0.057 45.050 45.100 0.011 0.000 0.632 15 G HN 0.870 nan 8.290 nan 0.000 0.533 16 G N -0.255 108.543 108.800 -0.003 0.000 2.535 16 G HA2 0.721 4.684 3.960 0.006 0.000 0.282 16 G HA3 0.721 4.684 3.960 0.006 0.000 0.282 16 G C 0.337 175.215 174.900 -0.037 0.000 1.350 16 G CA 0.841 45.930 45.100 -0.019 0.000 1.039 16 G HN 1.664 nan 8.290 nan 0.000 0.509 17 S N -1.844 113.821 115.700 -0.059 0.000 2.599 17 S HA 0.778 5.252 4.470 0.006 0.000 0.294 17 S C -0.587 173.937 174.600 -0.127 0.000 1.094 17 S CA -0.735 57.408 58.200 -0.095 0.000 0.931 17 S CB 1.999 65.147 63.200 -0.087 0.000 1.093 17 S HN 0.985 nan 8.310 nan 0.000 0.488 18 M N 1.605 121.090 119.600 -0.191 0.000 2.365 18 M HA 0.481 4.964 4.480 0.006 0.000 0.288 18 M C -2.264 173.866 176.300 -0.283 0.000 1.152 18 M CA -0.363 54.807 55.300 -0.217 0.000 0.948 18 M CB 1.944 34.400 32.600 -0.239 0.000 1.729 18 M HN 0.897 nan 8.290 nan 0.000 0.487 19 K N 5.230 125.495 120.400 -0.225 0.000 2.394 19 K HA 0.632 4.956 4.320 0.006 0.000 0.260 19 K C -1.787 174.698 176.600 -0.193 0.000 0.967 19 K CA -0.561 55.594 56.287 -0.220 0.000 0.855 19 K CB 1.230 33.645 32.500 -0.142 0.000 1.101 19 K HN 0.798 nan 8.250 nan 0.000 0.433 20 L N 2.506 123.551 121.223 -0.297 0.000 2.334 20 L HA 0.398 4.741 4.340 0.006 0.000 0.277 20 L C -0.097 176.796 176.870 0.039 0.000 1.075 20 L CA -0.610 54.082 54.840 -0.246 0.000 0.804 20 L CB 1.820 43.495 42.059 -0.640 0.000 1.174 20 L HN 0.638 nan 8.230 nan 0.000 0.438 21 S N 0.588 116.396 115.700 0.180 0.000 2.600 21 S HA 0.563 5.036 4.470 0.006 0.000 0.300 21 S C -1.178 173.553 174.600 0.218 0.000 1.087 21 S CA -0.591 57.742 58.200 0.222 0.000 0.965 21 S CB 2.161 65.486 63.200 0.209 0.000 1.089 21 S HN 0.713 nan 8.310 nan 0.000 0.496 22 c N 2.605 121.213 118.600 0.013 0.000 2.620 22 c HA 0.780 5.354 4.570 0.006 0.000 0.356 22 c C -0.265 173.707 174.090 -0.196 0.000 1.082 22 c CA -0.402 55.896 56.329 -0.052 0.000 1.293 22 c CB -0.813 41.602 42.510 -0.159 0.000 1.836 22 c HN 0.987 nan 8.230 nan 0.000 0.453 23 A N 4.598 127.329 122.820 -0.148 0.000 2.274 23 A HA 0.841 5.164 4.320 0.006 0.000 0.309 23 A C 0.226 177.705 177.584 -0.174 0.000 1.226 23 A CA 0.211 52.124 52.037 -0.207 0.000 0.853 23 A CB 0.715 19.637 19.000 -0.130 0.000 1.146 23 A HN 1.845 nan 8.150 nan 0.000 0.518 24 A N 2.194 124.835 122.820 -0.297 0.000 2.320 24 A HA 0.904 5.227 4.320 0.006 0.000 0.334 24 A C 0.183 177.650 177.584 -0.195 0.000 1.147 24 A CA 0.127 52.070 52.037 -0.157 0.000 0.820 24 A CB 0.883 19.782 19.000 -0.169 0.000 1.218 24 A HN 2.213 nan 8.150 nan 0.000 0.482 25 S N -0.717 114.946 115.700 -0.062 0.000 2.567 25 S HA 0.664 5.137 4.470 0.006 0.000 0.270 25 S C 0.294 174.923 174.600 0.048 0.000 1.152 25 S CA 0.223 58.378 58.200 -0.075 0.000 0.835 25 S CB 0.947 64.116 63.200 -0.051 0.000 1.115 25 S HN 2.668 nan 8.310 nan 0.000 0.459 26 G N 0.331 109.143 108.800 0.020 0.000 2.175 26 G HA2 -0.073 3.891 3.960 0.006 0.000 0.244 26 G HA3 -0.073 3.891 3.960 0.006 0.000 0.244 26 G C -0.155 174.857 174.900 0.187 0.000 0.982 26 G CA 0.563 45.710 45.100 0.078 0.000 0.641 26 G HN 2.063 nan 8.290 nan 0.000 0.527 27 F N -2.026 117.901 119.950 -0.037 0.000 2.741 27 F HA 0.701 5.231 4.527 0.005 0.000 0.313 27 F C -0.010 175.843 175.800 0.089 0.000 1.153 27 F CA -0.738 57.276 58.000 0.023 0.000 0.931 27 F CB 0.571 39.589 39.000 0.029 0.000 1.335 27 F HN -0.017 nan 8.300 nan 0.000 0.460 28 T N 2.892 117.509 114.554 0.105 0.000 3.182 28 T HA 0.061 4.415 4.350 0.006 0.000 0.274 28 T C 0.632 175.293 174.700 -0.065 0.000 0.997 28 T CA 0.040 62.144 62.100 0.006 0.000 1.082 28 T CB -0.664 68.258 68.868 0.090 0.000 1.005 28 T HN 0.579 nan 8.240 nan 0.000 0.688 29 F N 3.300 122.961 119.950 -0.482 0.000 2.126 29 F HA -0.212 4.319 4.527 0.006 0.000 0.299 29 F C 2.488 178.246 175.800 -0.071 0.000 1.096 29 F CA 1.932 59.694 58.000 -0.395 0.000 1.255 29 F CB -0.344 38.395 39.000 -0.435 0.000 0.997 29 F HN 0.549 nan 8.300 nan 0.000 0.479 30 S N -0.907 114.806 115.700 0.022 0.000 2.419 30 S HA -0.198 4.276 4.470 0.006 0.000 0.233 30 S C 1.526 176.101 174.600 -0.043 0.000 1.016 30 S CA 1.476 59.674 58.200 -0.004 0.000 0.974 30 S CB -0.578 62.666 63.200 0.074 0.000 0.786 30 S HN 0.469 nan 8.310 nan 0.000 0.492 31 D N 1.821 122.218 120.400 -0.005 0.000 2.354 31 D HA 0.390 5.034 4.640 0.006 0.000 0.209 31 D C 0.784 177.136 176.300 0.086 0.000 1.015 31 D CA 0.559 54.585 54.000 0.044 0.000 0.867 31 D CB 0.175 41.013 40.800 0.063 0.000 0.933 31 D HN 0.570 nan 8.370 nan 0.000 0.520 32 A N 0.260 123.106 122.820 0.043 0.000 2.286 32 A HA 0.418 4.741 4.320 0.006 0.000 0.286 32 A C -0.747 176.946 177.584 0.181 0.000 1.097 32 A CA -0.421 51.688 52.037 0.120 0.000 0.821 32 A CB 0.666 19.791 19.000 0.208 0.000 1.076 32 A HN -0.021 nan 8.150 nan 0.000 0.490 33 W N 0.686 121.936 121.300 -0.084 0.000 2.438 33 W HA 0.541 5.205 4.660 0.006 0.000 0.324 33 W C -0.551 175.928 176.519 -0.066 0.000 1.119 33 W CA -0.636 56.668 57.345 -0.068 0.000 1.221 33 W CB 1.325 30.777 29.460 -0.013 0.000 1.253 33 W HN 0.382 nan 8.180 nan 0.000 0.555 34 V N 3.464 123.446 119.914 0.113 0.000 2.604 34 V HA 0.435 4.558 4.120 0.006 0.000 0.305 34 V C -0.740 175.355 176.094 0.001 0.000 1.043 34 V CA -0.836 61.471 62.300 0.012 0.000 0.888 34 V CB 1.852 33.657 31.823 -0.030 0.000 0.995 34 V HN 0.354 nan 8.190 nan 0.000 0.429 35 D N 1.556 121.859 120.400 -0.163 0.000 2.477 35 D HA 0.623 5.267 4.640 0.006 0.000 0.234 35 D C -1.411 174.648 176.300 -0.400 0.000 1.048 35 D CA -0.196 53.719 54.000 -0.143 0.000 0.959 35 D CB 1.871 42.589 40.800 -0.136 0.000 1.408 35 D HN 0.487 nan 8.370 nan 0.000 0.496 36 W N 0.654 121.885 121.300 -0.115 0.000 2.656 36 W HA 0.641 5.304 4.660 0.005 0.000 0.327 36 W C -1.095 175.352 176.519 -0.120 0.000 1.041 36 W CA -0.663 56.639 57.345 -0.071 0.000 1.229 36 W CB 1.628 31.109 29.460 0.035 0.000 1.397 36 W HN -0.008 nan 8.180 nan 0.000 0.479 37 V N 4.623 124.653 119.914 0.192 0.000 2.638 37 V HA 0.570 4.693 4.120 0.006 0.000 0.306 37 V C -0.142 176.096 176.094 0.239 0.000 1.052 37 V CA -1.213 61.206 62.300 0.199 0.000 0.885 37 V CB 1.710 33.675 31.823 0.235 0.000 0.999 37 V HN 0.599 nan 8.190 nan 0.000 0.424 38 R N 3.462 123.985 120.500 0.038 0.000 2.873 38 R HA 0.844 5.187 4.340 0.006 0.000 0.264 38 R C -0.961 175.340 176.300 0.001 0.000 1.026 38 R CA -0.919 55.049 56.100 -0.219 0.000 1.002 38 R CB 2.205 31.996 30.300 -0.848 0.000 1.174 38 R HN 0.633 nan 8.270 nan 0.000 0.488 39 Q N 1.227 121.010 119.800 -0.028 0.000 2.305 39 Q HA 0.400 4.744 4.340 0.006 0.000 0.271 39 Q C -1.779 174.242 176.000 0.035 0.000 1.046 39 Q CA -0.570 55.283 55.803 0.083 0.000 0.798 39 Q CB 2.200 31.076 28.738 0.230 0.000 1.286 39 Q HN 0.898 nan 8.270 nan 0.000 0.435 40 S N 2.897 118.627 115.700 0.051 0.000 2.556 40 S HA 0.706 5.180 4.470 0.006 0.000 0.271 40 S C -2.899 171.737 174.600 0.060 0.000 1.135 40 S CA -1.256 56.975 58.200 0.053 0.000 0.858 40 S CB 1.849 65.077 63.200 0.046 0.000 1.114 40 S HN 0.540 nan 8.310 nan 0.000 0.468 41 P HA 0.321 nan 4.420 nan 0.000 0.268 41 P C 0.802 178.134 177.300 0.053 0.000 1.205 41 P CA 1.042 64.177 63.100 0.058 0.000 0.771 41 P CB 0.161 31.897 31.700 0.061 0.000 0.858 42 G N 1.897 110.726 108.800 0.049 0.000 2.298 42 G HA2 -0.272 3.691 3.960 0.006 0.000 0.287 42 G HA3 -0.272 3.691 3.960 0.006 0.000 0.287 42 G C 0.345 175.274 174.900 0.048 0.000 1.075 42 G CA 0.767 45.894 45.100 0.045 0.000 0.960 42 G HN 0.829 nan 8.290 nan 0.000 0.502 43 K N -2.112 118.319 120.400 0.053 0.000 1.602 43 K HA 0.329 4.653 4.320 0.006 0.000 0.104 43 K C 1.704 178.345 176.600 0.070 0.000 2.223 43 K CA 1.039 57.361 56.287 0.059 0.000 1.027 43 K CB -0.724 31.809 32.500 0.056 0.000 2.408 43 K HN 2.027 nan 8.250 nan 0.000 0.369 44 G N 1.975 110.816 108.800 0.068 0.000 2.582 44 G HA2 -0.334 3.629 3.960 0.006 0.000 0.288 44 G HA3 -0.334 3.629 3.960 0.006 0.000 0.288 44 G C -0.373 174.588 174.900 0.101 0.000 1.247 44 G CA 0.304 45.450 45.100 0.077 0.000 0.972 44 G HN 0.149 nan 8.290 nan 0.000 0.557 45 L N 1.267 122.562 121.223 0.120 0.000 2.367 45 L HA 0.511 4.855 4.340 0.006 0.000 0.275 45 L C 0.607 177.590 176.870 0.189 0.000 1.129 45 L CA 0.087 55.032 54.840 0.175 0.000 0.839 45 L CB 1.173 43.348 42.059 0.193 0.000 1.133 45 L HN 0.727 nan 8.230 nan 0.000 0.453 46 E N 3.434 123.751 120.200 0.195 0.000 2.241 46 E HA 0.125 4.479 4.350 0.006 0.000 0.263 46 E C -1.381 175.369 176.600 0.250 0.000 0.882 46 E CA -0.847 55.673 56.400 0.200 0.000 0.769 46 E CB 1.227 30.996 29.700 0.115 0.000 1.185 46 E HN 0.472 nan 8.360 nan 0.000 0.415 47 W N 5.654 127.053 121.300 0.165 0.000 2.210 47 W HA 0.174 4.837 4.660 0.004 0.000 0.330 47 W C -0.388 176.234 176.519 0.171 0.000 1.334 47 W CA 0.047 57.502 57.345 0.184 0.000 1.227 47 W CB 0.962 30.548 29.460 0.209 0.000 1.178 47 W HN 0.409 nan 8.180 nan 0.000 0.560 48 V N 4.409 123.889 119.914 -0.724 0.000 2.854 48 V HA 0.517 4.641 4.120 0.006 0.000 0.236 48 V C 0.701 176.182 176.094 -1.020 0.000 1.157 48 V CA 0.843 62.785 62.300 -0.597 0.000 1.187 48 V CB -0.566 31.225 31.823 -0.054 0.000 0.949 48 V HN 0.743 nan 8.190 nan 0.000 0.488 49 A N -0.354 121.879 122.820 -0.980 0.000 2.601 49 A HA 0.767 5.090 4.320 0.006 0.000 0.291 49 A C -1.340 176.230 177.584 -0.022 0.000 1.075 49 A CA -0.362 51.337 52.037 -0.564 0.000 0.671 49 A CB 1.961 20.908 19.000 -0.087 0.000 1.277 49 A HN 0.228 nan 8.150 nan 0.000 0.417 50 E N 0.286 120.579 120.200 0.155 0.000 2.366 50 E HA 0.689 5.043 4.350 0.006 0.000 0.278 50 E C -1.767 174.865 176.600 0.052 0.000 0.923 50 E CA -0.493 56.063 56.400 0.259 0.000 0.761 50 E CB 2.021 32.028 29.700 0.512 0.000 1.231 50 E HN 0.809 nan 8.360 nan 0.000 0.443 51 I N 2.330 122.918 120.570 0.031 0.000 3.294 51 I HA 0.577 4.750 4.170 0.006 0.000 0.311 51 I C 1.034 177.027 176.117 -0.208 0.000 1.111 51 I CA 0.218 61.480 61.300 -0.063 0.000 0.976 51 I CB 1.750 39.770 38.000 0.033 0.000 1.260 51 I HN 0.873 nan 8.210 nan 0.000 0.474 52 A N 2.676 125.395 122.820 -0.167 0.000 4.391 52 A HA -0.335 3.989 4.320 0.006 0.000 0.241 52 A C 1.104 178.654 177.584 -0.057 0.000 1.011 52 A CA 2.626 54.625 52.037 -0.064 0.000 1.066 52 A CB -1.796 17.207 19.000 0.005 0.000 1.053 52 A HN 0.834 nan 8.150 nan 0.000 0.519 53 N N -0.340 118.296 118.700 -0.107 0.000 2.320 53 N HA 0.106 4.850 4.740 0.006 0.000 0.237 53 N C 0.366 175.755 175.510 -0.202 0.000 1.129 53 N CA 0.584 53.568 53.050 -0.110 0.000 0.854 53 N CB -0.240 38.194 38.487 -0.088 0.000 1.083 53 N HN 0.745 nan 8.380 nan 0.000 0.504 54 N N 0.820 119.405 118.700 -0.191 0.000 2.741 54 N HA -0.238 4.505 4.740 0.006 0.000 0.250 54 N C -0.844 174.622 175.510 -0.073 0.000 1.115 54 N CA 0.347 53.326 53.050 -0.118 0.000 0.724 54 N CB -1.069 37.389 38.487 -0.049 0.000 1.090 54 N HN 0.510 nan 8.380 nan 0.000 0.558 55 H N -2.971 116.016 119.070 -0.138 0.000 2.781 55 H HA -0.209 4.351 4.556 0.005 0.000 0.301 55 H C 0.789 176.028 175.328 -0.149 0.000 1.124 55 H CA 0.810 56.773 56.048 -0.140 0.000 1.154 55 H CB -1.555 28.172 29.762 -0.058 0.000 1.355 55 H HN 0.558 nan 8.280 nan 0.000 0.385 56 A N 1.263 124.008 122.820 -0.125 0.000 2.531 56 A HA 0.392 4.716 4.320 0.006 0.000 0.236 56 A C 1.054 178.561 177.584 -0.129 0.000 1.062 56 A CA 0.614 52.586 52.037 -0.110 0.000 0.760 56 A CB 0.212 19.124 19.000 -0.147 0.000 0.995 56 A HN 0.533 nan 8.150 nan 0.000 0.501 57 T N 0.439 114.952 114.554 -0.068 0.000 2.856 57 T HA 0.750 5.103 4.350 0.006 0.000 0.283 57 T C -0.729 173.880 174.700 -0.153 0.000 1.008 57 T CA -1.029 60.986 62.100 -0.142 0.000 0.997 57 T CB 1.526 70.322 68.868 -0.122 0.000 0.992 57 T HN 0.512 nan 8.240 nan 0.000 0.454 58 K N 2.019 122.285 120.400 -0.223 0.000 2.427 58 K HA 0.518 4.842 4.320 0.006 0.000 0.252 58 K C -1.643 174.884 176.600 -0.122 0.000 0.931 58 K CA -0.605 55.690 56.287 0.013 0.000 0.793 58 K CB 2.084 34.729 32.500 0.242 0.000 1.211 58 K HN 0.778 nan 8.250 nan 0.000 0.426 59 Y N -0.750 119.711 120.300 0.270 0.000 2.499 59 Y HA 0.316 4.869 4.550 0.005 0.000 0.347 59 Y C 0.837 176.798 175.900 0.102 0.000 0.987 59 Y CA -0.794 57.332 58.100 0.044 0.000 1.044 59 Y CB 2.165 40.635 38.460 0.017 0.000 1.245 59 Y HN 0.478 nan 8.280 nan 0.000 0.461 60 T N 0.656 115.231 114.554 0.035 0.000 2.898 60 T HA 0.035 4.389 4.350 0.006 0.000 0.301 60 T C 1.274 176.042 174.700 0.112 0.000 1.049 60 T CA -0.107 62.103 62.100 0.183 0.000 1.095 60 T CB 0.799 69.709 68.868 0.069 0.000 0.976 60 T HN 0.854 nan 8.240 nan 0.000 0.539 61 E N 2.140 122.414 120.200 0.123 0.000 2.086 61 E HA -0.162 4.191 4.350 0.006 0.000 0.200 61 E C 2.199 178.790 176.600 -0.016 0.000 1.012 61 E CA 2.447 58.883 56.400 0.060 0.000 0.812 61 E CB -0.577 29.162 29.700 0.065 0.000 0.743 61 E HN 0.730 nan 8.360 nan 0.000 0.453 62 S N -0.856 114.819 115.700 -0.042 0.000 2.469 62 S HA -0.122 4.352 4.470 0.006 0.000 0.238 62 S C 1.809 176.269 174.600 -0.232 0.000 0.998 62 S CA 1.077 59.215 58.200 -0.103 0.000 0.957 62 S CB -0.238 62.913 63.200 -0.081 0.000 0.764 62 S HN 0.316 nan 8.310 nan 0.000 0.514 63 V N -2.725 117.002 119.914 -0.311 0.000 3.477 63 V HA 0.433 4.556 4.120 0.006 0.000 0.297 63 V C 0.453 176.311 176.094 -0.393 0.000 1.433 63 V CA -0.571 61.369 62.300 -0.600 0.000 1.052 63 V CB -0.658 30.521 31.823 -1.074 0.000 0.895 63 V HN 0.278 nan 8.190 nan 0.000 0.438 64 K N 1.336 121.605 120.400 -0.220 0.000 2.451 64 K HA 0.399 4.722 4.320 0.006 0.000 0.280 64 K C 1.348 177.828 176.600 -0.199 0.000 1.020 64 K CA 1.274 57.435 56.287 -0.209 0.000 1.008 64 K CB 0.222 32.691 32.500 -0.052 0.000 0.917 64 K HN 0.760 nan 8.250 nan 0.000 0.478 65 G N 3.888 112.541 108.800 -0.246 0.000 2.268 65 G HA2 -0.292 3.671 3.960 0.006 0.000 0.240 65 G HA3 -0.292 3.671 3.960 0.006 0.000 0.240 65 G C 0.929 175.762 174.900 -0.112 0.000 1.010 65 G CA 0.369 45.380 45.100 -0.149 0.000 0.618 65 G HN 0.703 nan 8.290 nan 0.000 0.516 66 R N -1.228 119.207 120.500 -0.109 0.000 2.191 66 R HA 0.380 4.724 4.340 0.006 0.000 0.196 66 R C 0.222 176.670 176.300 0.247 0.000 0.991 66 R CA 0.287 56.409 56.100 0.037 0.000 1.075 66 R CB 0.300 30.616 30.300 0.026 0.000 1.040 66 R HN 0.259 nan 8.270 nan 0.000 0.526 67 F N 0.875 120.688 119.950 -0.227 0.000 2.425 67 F HA 0.398 4.928 4.527 0.006 0.000 0.331 67 F C 0.172 175.808 175.800 -0.274 0.000 1.085 67 F CA -0.991 56.890 58.000 -0.198 0.000 1.028 67 F CB 1.969 40.900 39.000 -0.114 0.000 1.177 67 F HN -0.301 nan 8.300 nan 0.000 0.487 68 T N 4.376 118.978 114.554 0.079 0.000 2.881 68 T HA 0.453 4.806 4.350 0.006 0.000 0.291 68 T C -0.623 174.233 174.700 0.260 0.000 0.990 68 T CA -0.386 61.811 62.100 0.162 0.000 0.976 68 T CB 1.299 70.204 68.868 0.060 0.000 0.970 68 T HN 0.489 nan 8.240 nan 0.000 0.438 69 I N 3.740 124.578 120.570 0.447 0.000 2.385 69 I HA 0.693 4.866 4.170 0.006 0.000 0.294 69 I C -0.025 176.246 176.117 0.258 0.000 0.988 69 I CA 0.031 61.518 61.300 0.313 0.000 1.265 69 I CB 0.809 38.973 38.000 0.273 0.000 1.388 69 I HN 0.798 nan 8.210 nan 0.000 0.480 70 S N 7.047 122.920 115.700 0.287 0.000 2.671 70 S HA 0.761 5.235 4.470 0.006 0.000 0.277 70 S C -0.993 173.820 174.600 0.355 0.000 1.165 70 S CA -1.027 57.329 58.200 0.260 0.000 0.822 70 S CB 2.172 65.494 63.200 0.203 0.000 1.150 70 S HN 0.877 nan 8.310 nan 0.000 0.479 71 R N -0.082 120.601 120.500 0.305 0.000 2.707 71 R HA 0.664 5.007 4.340 0.006 0.000 0.272 71 R C -2.294 174.193 176.300 0.312 0.000 1.011 71 R CA -0.683 55.626 56.100 0.348 0.000 0.893 71 R CB 1.606 32.106 30.300 0.333 0.000 1.233 71 R HN 0.594 nan 8.270 nan 0.000 0.464 72 D N 1.364 121.963 120.400 0.332 0.000 2.408 72 D HA 0.160 4.803 4.640 0.006 0.000 0.261 72 D C -0.360 176.053 176.300 0.188 0.000 1.190 72 D CA -0.371 53.771 54.000 0.236 0.000 0.910 72 D CB 1.322 42.285 40.800 0.272 0.000 1.097 72 D HN 0.503 nan 8.370 nan 0.000 0.522 73 D N 0.812 121.353 120.400 0.235 0.000 2.218 73 D HA -0.164 4.480 4.640 0.006 0.000 0.204 73 D C 1.957 178.329 176.300 0.119 0.000 0.976 73 D CA 0.968 55.126 54.000 0.263 0.000 0.853 73 D CB 0.163 41.112 40.800 0.248 0.000 0.939 73 D HN 0.481 nan 8.370 nan 0.000 0.481 74 S N -0.106 115.639 115.700 0.076 0.000 2.447 74 S HA -0.064 4.410 4.470 0.006 0.000 0.233 74 S C 1.468 176.064 174.600 -0.006 0.000 1.006 74 S CA 0.623 58.843 58.200 0.034 0.000 0.957 74 S CB -0.014 63.206 63.200 0.033 0.000 0.773 74 S HN 0.172 nan 8.310 nan 0.000 0.507 75 K N 0.712 121.096 120.400 -0.027 0.000 2.387 75 K HA 0.335 4.659 4.320 0.006 0.000 0.203 75 K C -0.146 176.307 176.600 -0.245 0.000 1.030 75 K CA 0.173 56.410 56.287 -0.085 0.000 1.099 75 K CB 0.526 33.014 32.500 -0.020 0.000 0.863 75 K HN 0.218 nan 8.250 nan 0.000 0.529 76 S N 1.358 116.852 115.700 -0.343 0.000 3.559 76 S HA -0.141 4.332 4.470 0.006 0.000 0.369 76 S C -0.435 173.364 174.600 -1.335 0.000 0.987 76 S CA 0.609 58.268 58.200 -0.902 0.000 1.187 76 S CB -1.169 61.678 63.200 -0.587 0.000 0.914 76 S HN 0.338 nan 8.310 nan 0.000 0.480 77 S N -0.314 114.811 115.700 -0.958 0.000 2.570 77 S HA 0.778 5.252 4.470 0.006 0.000 0.286 77 S C -0.355 173.952 174.600 -0.488 0.000 1.099 77 S CA -0.638 57.117 58.200 -0.743 0.000 0.913 77 S CB 2.459 65.330 63.200 -0.549 0.000 1.085 77 S HN 0.417 nan 8.310 nan 0.000 0.480 78 V N 2.541 122.205 119.914 -0.417 0.000 2.864 78 V HA 0.781 4.905 4.120 0.006 0.000 0.314 78 V C -2.126 173.807 176.094 -0.267 0.000 1.073 78 V CA -0.450 61.795 62.300 -0.092 0.000 0.956 78 V CB 1.588 33.516 31.823 0.174 0.000 1.023 78 V HN 0.894 nan 8.190 nan 0.000 0.435 79 Y N 4.609 125.135 120.300 0.376 0.000 2.576 79 Y HA 0.765 5.318 4.550 0.006 0.000 0.346 79 Y C -0.666 175.346 175.900 0.186 0.000 1.018 79 Y CA -0.988 57.282 58.100 0.283 0.000 1.050 79 Y CB 2.110 40.633 38.460 0.104 0.000 1.280 79 Y HN 0.553 nan 8.280 nan 0.000 0.474 80 L N 2.614 123.809 121.223 -0.046 0.000 2.471 80 L HA 0.485 4.829 4.340 0.006 0.000 0.263 80 L C -0.995 175.629 176.870 -0.409 0.000 0.985 80 L CA -0.552 54.035 54.840 -0.422 0.000 0.868 80 L CB 1.240 42.540 42.059 -1.264 0.000 1.203 80 L HN 0.678 nan 8.230 nan 0.000 0.429 81 Q N 4.069 123.719 119.800 -0.249 0.000 2.259 81 Q HA 0.835 5.178 4.340 0.006 0.000 0.249 81 Q C -1.751 174.005 176.000 -0.407 0.000 0.914 81 Q CA 0.130 55.774 55.803 -0.265 0.000 0.904 81 Q CB 1.243 29.898 28.738 -0.137 0.000 1.213 81 Q HN 0.708 nan 8.270 nan 0.000 0.428 82 L N 3.001 124.267 121.223 0.071 0.000 2.643 82 L HA 0.519 4.863 4.340 0.006 0.000 0.257 82 L C -0.906 176.009 176.870 0.075 0.000 0.922 82 L CA -0.603 54.297 54.840 0.099 0.000 0.909 82 L CB 2.148 44.237 42.059 0.051 0.000 1.424 82 L HN 0.689 nan 8.230 nan 0.000 0.422 83 R N 0.871 121.424 120.500 0.088 0.000 2.902 83 R HA 0.731 5.074 4.340 0.006 0.000 0.258 83 R C 0.727 177.073 176.300 0.076 0.000 1.071 83 R CA -0.352 55.786 56.100 0.063 0.000 1.024 83 R CB 1.387 31.713 30.300 0.043 0.000 1.184 83 R HN 0.702 nan 8.270 nan 0.000 0.492 84 A N 1.231 124.089 122.820 0.063 0.000 1.940 84 A HA -0.242 4.082 4.320 0.006 0.000 0.219 84 A C 1.812 179.445 177.584 0.081 0.000 1.176 84 A CA 2.038 54.118 52.037 0.071 0.000 0.631 84 A CB -0.766 18.267 19.000 0.056 0.000 0.814 84 A HN 0.909 nan 8.150 nan 0.000 0.446 85 E N -0.450 119.791 120.200 0.068 0.000 2.333 85 E HA -0.198 4.155 4.350 0.006 0.000 0.198 85 E C 0.395 177.053 176.600 0.097 0.000 1.007 85 E CA 1.182 57.622 56.400 0.066 0.000 0.845 85 E CB -0.350 29.373 29.700 0.040 0.000 0.766 85 E HN 0.523 nan 8.360 nan 0.000 0.507 86 D N 1.133 121.616 120.400 0.139 0.000 2.355 86 D HA 0.001 4.644 4.640 0.006 0.000 0.218 86 D C 0.083 176.556 176.300 0.289 0.000 1.004 86 D CA 0.448 54.596 54.000 0.247 0.000 0.880 86 D CB 0.100 41.089 40.800 0.314 0.000 0.911 86 D HN 0.068 nan 8.370 nan 0.000 0.528 87 T N 0.662 115.331 114.554 0.192 0.000 2.940 87 T HA 0.454 4.807 4.350 0.006 0.000 0.309 87 T C 0.684 175.489 174.700 0.174 0.000 1.056 87 T CA 0.395 62.605 62.100 0.183 0.000 1.137 87 T CB 1.294 70.243 68.868 0.136 0.000 0.976 87 T HN 0.293 nan 8.240 nan 0.000 0.547 88 G N 1.587 110.500 108.800 0.188 0.000 2.369 88 G HA2 0.249 4.212 3.960 0.006 0.000 0.293 88 G HA3 0.249 4.212 3.960 0.006 0.000 0.293 88 G C -1.512 173.456 174.900 0.113 0.000 1.301 88 G CA -1.148 44.011 45.100 0.099 0.000 0.913 88 G HN 0.727 nan 8.290 nan 0.000 0.540 89 I N 0.774 121.331 120.570 -0.022 0.000 2.342 89 I HA 0.363 4.537 4.170 0.006 0.000 0.291 89 I C -0.682 175.269 176.117 -0.277 0.000 1.010 89 I CA -0.528 60.699 61.300 -0.121 0.000 1.308 89 I CB 0.924 38.778 38.000 -0.243 0.000 1.400 89 I HN 0.347 nan 8.210 nan 0.000 0.488 90 Y N 6.006 126.170 120.300 -0.227 0.000 2.328 90 Y HA 0.433 4.987 4.550 0.005 0.000 0.337 90 Y C -0.564 175.323 175.900 -0.022 0.000 1.008 90 Y CA -0.429 57.651 58.100 -0.033 0.000 1.129 90 Y CB 0.922 39.418 38.460 0.061 0.000 1.185 90 Y HN 0.316 nan 8.280 nan 0.000 0.476 91 Y N 1.656 122.218 120.300 0.437 0.000 2.393 91 Y HA 0.515 5.068 4.550 0.006 0.000 0.341 91 Y C -0.014 175.879 175.900 -0.012 0.000 0.988 91 Y CA -1.597 56.673 58.100 0.284 0.000 1.078 91 Y CB 1.234 39.914 38.460 0.367 0.000 1.203 91 Y HN 0.668 nan 8.280 nan 0.000 0.453 92 c N 0.505 118.991 118.600 -0.191 0.000 2.341 92 c HA 0.901 5.474 4.570 0.006 0.000 0.338 92 c C 0.181 173.961 174.090 -0.517 0.000 1.257 92 c CA -0.586 55.271 56.329 -0.786 0.000 1.883 92 c CB 0.614 42.472 42.510 -1.086 0.000 2.334 92 c HN 0.913 nan 8.230 nan 0.000 0.524 93 T N 1.750 115.879 114.554 -0.708 0.000 2.916 93 T HA 0.721 5.074 4.350 0.006 0.000 0.305 93 T C -0.694 173.674 174.700 -0.553 0.000 1.119 93 T CA -0.062 61.532 62.100 -0.844 0.000 1.008 93 T CB 1.638 69.406 68.868 -1.834 0.000 1.129 93 T HN 0.949 nan 8.240 nan 0.000 0.480 94 S N 1.488 116.997 115.700 -0.319 0.000 2.568 94 S HA 0.698 5.172 4.470 0.006 0.000 0.293 94 S C -0.904 173.665 174.600 -0.052 0.000 1.089 94 S CA -0.717 57.430 58.200 -0.088 0.000 0.945 94 S CB 1.888 65.151 63.200 0.105 0.000 1.077 94 S HN 0.626 nan 8.310 nan 0.000 0.485 95 V N 4.325 124.265 119.914 0.044 0.000 2.275 95 V HA 0.342 4.466 4.120 0.006 0.000 0.272 95 V C -2.026 174.033 176.094 -0.059 0.000 1.028 95 V CA -1.867 60.412 62.300 -0.036 0.000 0.810 95 V CB 0.709 32.501 31.823 -0.051 0.000 1.043 95 V HN 0.672 nan 8.190 nan 0.000 0.453 96 P HA 0.010 nan 4.420 nan 0.000 0.271 96 P C 0.629 177.917 177.300 -0.021 0.000 1.244 96 P CA -0.025 63.090 63.100 0.025 0.000 0.793 96 P CB 1.107 32.811 31.700 0.007 0.000 0.984 97 Q N 0.890 120.719 119.800 0.049 0.000 2.156 97 Q HA -0.177 4.166 4.340 0.006 0.000 0.211 97 Q C 1.394 177.359 176.000 -0.058 0.000 0.995 97 Q CA 2.057 57.861 55.803 0.002 0.000 0.877 97 Q CB -1.082 27.684 28.738 0.046 0.000 0.920 97 Q HN 0.482 nan 8.270 nan 0.000 0.416 98 L N -0.145 121.048 121.223 -0.050 0.000 2.688 98 L HA 0.324 4.668 4.340 0.006 0.000 0.234 98 L C 0.479 177.276 176.870 -0.122 0.000 1.192 98 L CA -0.098 54.697 54.840 -0.076 0.000 0.984 98 L CB -0.712 41.321 42.059 -0.044 0.000 1.232 98 L HN 0.407 nan 8.230 nan 0.000 0.465 99 G N -0.351 108.347 108.800 -0.169 0.000 2.981 99 G HA2 -0.253 3.711 3.960 0.006 0.000 0.686 99 G HA3 -0.253 3.711 3.960 0.006 0.000 0.686 99 G C -0.490 174.288 174.900 -0.204 0.000 1.068 99 G CA -0.938 44.035 45.100 -0.211 0.000 0.806 99 G HN 0.027 nan 8.290 nan 0.000 0.568 100 F N 2.289 122.186 119.950 -0.088 0.000 2.662 100 F HA 0.416 4.947 4.527 0.005 0.000 0.343 100 F C 1.822 177.576 175.800 -0.078 0.000 1.302 100 F CA -0.273 57.636 58.000 -0.151 0.000 1.142 100 F CB -0.041 38.874 39.000 -0.141 0.000 1.524 100 F HN 0.777 nan 8.300 nan 0.000 0.668 101 A N 2.249 124.985 122.820 -0.139 0.000 1.968 101 A HA -0.062 4.261 4.320 0.006 0.000 0.217 101 A C 0.045 177.440 177.584 -0.315 0.000 1.169 101 A CA 1.169 52.983 52.037 -0.372 0.000 0.638 101 A CB -0.353 18.141 19.000 -0.843 0.000 0.812 101 A HN 0.414 nan 8.150 nan 0.000 0.446 102 Y N -2.940 117.333 120.300 -0.045 0.000 2.425 102 Y HA 0.562 5.115 4.550 0.006 0.000 0.344 102 Y C -0.922 174.930 175.900 -0.080 0.000 0.969 102 Y CA -1.850 56.220 58.100 -0.049 0.000 1.052 102 Y CB 0.876 39.148 38.460 -0.313 0.000 1.215 102 Y HN 0.260 nan 8.280 nan 0.000 0.451 103 W N 0.474 121.810 121.300 0.059 0.000 2.936 103 W HA 0.712 5.376 4.660 0.006 0.000 0.338 103 W C 0.329 176.865 176.519 0.028 0.000 1.121 103 W CA -1.227 56.113 57.345 -0.008 0.000 1.209 103 W CB 1.760 31.170 29.460 -0.083 0.000 1.420 103 W HN 0.732 nan 8.180 nan 0.000 0.516 104 G N 1.004 109.965 108.800 0.268 0.000 2.563 104 G HA2 0.278 4.242 3.960 0.006 0.000 0.283 104 G HA3 0.278 4.242 3.960 0.006 0.000 0.283 104 G C 0.556 175.646 174.900 0.316 0.000 1.309 104 G CA -0.291 44.943 45.100 0.224 0.000 1.022 104 G HN 0.470 nan 8.290 nan 0.000 0.501 105 Q N -0.448 119.502 119.800 0.249 0.000 2.432 105 Q HA 0.257 4.601 4.340 0.006 0.000 0.205 105 Q C 0.825 177.022 176.000 0.328 0.000 0.945 105 Q CA 0.977 56.931 55.803 0.251 0.000 0.924 105 Q CB -0.363 28.463 28.738 0.145 0.000 1.016 105 Q HN 1.859 nan 8.270 nan 0.000 0.503 106 G N 0.320 109.307 108.800 0.312 0.000 2.721 106 G HA2 -0.145 3.818 3.960 0.006 0.000 0.686 106 G HA3 -0.145 3.818 3.960 0.006 0.000 0.686 106 G C -1.086 173.831 174.900 0.028 0.000 1.236 106 G CA -0.126 45.003 45.100 0.048 0.000 0.786 106 G HN 0.383 nan 8.290 nan 0.000 0.616 107 T N 0.825 115.384 114.554 0.009 0.000 2.879 107 T HA 0.559 4.912 4.350 0.006 0.000 0.290 107 T C -0.257 174.456 174.700 0.021 0.000 0.993 107 T CA -0.455 61.662 62.100 0.029 0.000 0.975 107 T CB 1.154 70.055 68.868 0.056 0.000 0.981 107 T HN 1.522 nan 8.240 nan 0.000 0.439 108 L N 6.627 127.850 121.223 -0.000 0.000 2.319 108 L HA 0.634 4.977 4.340 0.006 0.000 0.280 108 L C -0.810 176.064 176.870 0.007 0.000 1.099 108 L CA 0.092 54.940 54.840 0.014 0.000 0.828 108 L CB 0.758 42.808 42.059 -0.014 0.000 1.150 108 L HN 0.463 nan 8.230 nan 0.000 0.442 109 V N 4.657 124.607 119.914 0.061 0.000 2.384 109 V HA 0.462 4.586 4.120 0.006 0.000 0.287 109 V C 0.010 176.136 176.094 0.054 0.000 1.020 109 V CA -0.439 61.863 62.300 0.003 0.000 0.850 109 V CB 1.554 33.325 31.823 -0.087 0.000 0.987 109 V HN 0.852 nan 8.190 nan 0.000 0.436 110 T N 4.584 119.152 114.554 0.022 0.000 2.809 110 T HA 0.393 4.746 4.350 0.006 0.000 0.296 110 T C -0.249 174.501 174.700 0.084 0.000 1.015 110 T CA -0.333 61.804 62.100 0.062 0.000 0.954 110 T CB 1.338 70.214 68.868 0.014 0.000 0.950 110 T HN 0.309 nan 8.240 nan 0.000 0.450 111 V N 3.815 123.792 119.914 0.105 0.000 2.339 111 V HA 0.657 4.780 4.120 0.006 0.000 0.261 111 V C 0.295 176.463 176.094 0.124 0.000 1.058 111 V CA -0.219 62.139 62.300 0.095 0.000 0.897 111 V CB 0.459 32.334 31.823 0.087 0.000 1.052 111 V HN 0.916 nan 8.190 nan 0.000 0.480 112 S N 3.614 119.397 115.700 0.139 0.000 2.552 112 S HA 0.665 5.139 4.470 0.006 0.000 0.272 112 S C 0.403 175.070 174.600 0.112 0.000 1.150 112 S CA 0.198 58.488 58.200 0.149 0.000 0.849 112 S CB 2.027 65.403 63.200 0.293 0.000 1.113 112 S HN 0.838 nan 8.310 nan 0.000 0.458 113 A N 2.079 124.928 122.820 0.047 0.000 2.275 113 A HA 0.700 5.024 4.320 0.006 0.000 0.212 113 A C 1.119 178.698 177.584 -0.008 0.000 1.201 113 A CA 0.605 52.655 52.037 0.021 0.000 0.843 113 A CB -0.774 18.224 19.000 -0.002 0.000 0.873 113 A HN 1.388 nan 8.150 nan 0.000 0.492 114 A N 0.811 123.596 122.820 -0.058 0.000 2.425 114 A HA 0.493 4.816 4.320 0.006 0.000 0.242 114 A C 0.885 178.459 177.584 -0.016 0.000 1.077 114 A CA 0.375 52.291 52.037 -0.201 0.000 0.781 114 A CB -0.053 18.508 19.000 -0.731 0.000 1.020 114 A HN 0.966 nan 8.150 nan 0.000 0.494 115 S N 0.685 116.374 115.700 -0.018 0.000 2.646 115 S HA 0.514 4.988 4.470 0.006 0.000 0.276 115 S C 0.142 174.883 174.600 0.234 0.000 1.222 115 S CA -0.415 57.844 58.200 0.098 0.000 1.014 115 S CB 0.809 64.039 63.200 0.050 0.000 0.991 115 S HN 0.688 nan 8.310 nan 0.000 0.533 116 T N 3.056 117.752 114.554 0.237 0.000 2.853 116 T HA 0.399 4.753 4.350 0.006 0.000 0.298 116 T C -0.266 174.587 174.700 0.254 0.000 0.978 116 T CA 0.129 62.401 62.100 0.286 0.000 1.152 116 T CB 0.151 69.123 68.868 0.174 0.000 0.914 116 T HN 0.742 nan 8.240 nan 0.000 0.539 117 T N 6.439 121.194 114.554 0.335 0.000 2.921 117 T HA 0.471 4.824 4.350 0.006 0.000 0.297 117 T C -2.609 172.245 174.700 0.257 0.000 1.013 117 T CA -1.273 60.972 62.100 0.241 0.000 0.990 117 T CB 2.077 71.057 68.868 0.186 0.000 1.023 117 T HN 0.326 nan 8.240 nan 0.000 0.447 118 P HA 0.354 nan 4.420 nan 0.000 0.276 118 P C -2.772 174.543 177.300 0.025 0.000 1.244 118 P CA -1.633 61.547 63.100 0.133 0.000 0.801 118 P CB 0.223 31.990 31.700 0.111 0.000 1.006 119 P HA 0.209 nan 4.420 nan 0.000 0.281 119 P C -0.609 176.628 177.300 -0.104 0.000 1.264 119 P CA -0.413 62.651 63.100 -0.060 0.000 0.824 119 P CB 0.870 32.452 31.700 -0.197 0.000 1.092 120 S N -0.064 115.542 115.700 -0.157 0.000 2.475 120 S HA 0.428 4.901 4.470 0.006 0.000 0.298 120 S C -0.248 174.022 174.600 -0.549 0.000 1.119 120 S CA -0.578 57.414 58.200 -0.347 0.000 1.085 120 S CB 0.831 63.804 63.200 -0.379 0.000 1.028 120 S HN 0.189 nan 8.310 nan 0.000 0.489 121 V N 4.452 124.036 119.914 -0.550 0.000 2.409 121 V HA 0.460 4.583 4.120 0.006 0.000 0.291 121 V C -1.454 174.388 176.094 -0.419 0.000 1.020 121 V CA -0.646 61.402 62.300 -0.421 0.000 0.848 121 V CB 0.640 32.324 31.823 -0.231 0.000 0.990 121 V HN 0.784 nan 8.190 nan 0.000 0.430 122 Y N 5.987 126.293 120.300 0.011 0.000 2.393 122 Y HA 0.566 5.120 4.550 0.006 0.000 0.341 122 Y C -2.260 173.661 175.900 0.035 0.000 0.988 122 Y CA -3.308 54.806 58.100 0.024 0.000 1.078 122 Y CB 2.007 40.486 38.460 0.032 0.000 1.203 122 Y HN 0.405 nan 8.280 nan 0.000 0.453 123 P HA 0.262 nan 4.420 nan 0.000 0.279 123 P C -0.987 176.401 177.300 0.147 0.000 1.239 123 P CA -0.160 63.035 63.100 0.159 0.000 0.789 123 P CB 1.537 33.325 31.700 0.146 0.000 0.933 124 L N 2.579 123.881 121.223 0.132 0.000 2.318 124 L HA 0.617 4.961 4.340 0.006 0.000 0.277 124 L C 0.388 177.269 176.870 0.018 0.000 1.008 124 L CA -0.644 54.245 54.840 0.082 0.000 0.846 124 L CB 1.408 43.521 42.059 0.090 0.000 1.220 124 L HN 0.382 nan 8.230 nan 0.000 0.423 125 A N 4.637 127.472 122.820 0.025 0.000 2.337 125 A HA 0.917 5.240 4.320 0.006 0.000 0.331 125 A C -2.566 175.031 177.584 0.021 0.000 1.137 125 A CA -1.696 50.336 52.037 -0.008 0.000 0.807 125 A CB 0.890 19.977 19.000 0.145 0.000 1.250 125 A HN 0.397 nan 8.150 nan 0.000 0.468 126 P HA 0.167 nan 4.420 nan 0.000 0.267 126 P C 0.917 178.272 177.300 0.091 0.000 1.200 126 P CA 0.397 63.530 63.100 0.055 0.000 0.772 126 P CB 0.678 32.433 31.700 0.092 0.000 0.855 127 G N 0.570 109.406 108.800 0.061 0.000 2.985 127 G HA2 0.185 4.148 3.960 0.006 0.000 0.209 127 G HA3 0.185 4.148 3.960 0.006 0.000 0.209 127 G C 0.029 174.965 174.900 0.059 0.000 1.165 127 G CA 0.206 45.340 45.100 0.057 0.000 0.776 127 G HN 0.627 nan 8.290 nan 0.000 0.541 128 S N -1.878 113.865 115.700 0.072 0.000 2.625 128 S HA 0.665 5.139 4.470 0.006 0.000 0.271 128 S C -0.036 174.614 174.600 0.082 0.000 1.161 128 S CA -0.323 57.915 58.200 0.064 0.000 0.820 128 S CB 1.210 64.437 63.200 0.045 0.000 1.137 128 S HN 0.501 nan 8.310 nan 0.000 0.470 129 G N -0.216 108.622 108.800 0.063 0.000 2.491 129 G HA2 0.481 4.444 3.960 0.006 0.000 0.242 129 G HA3 0.481 4.444 3.960 0.006 0.000 0.242 129 G C 0.441 175.383 174.900 0.070 0.000 1.266 129 G CA -0.118 45.020 45.100 0.063 0.000 0.844 129 G HN 1.046 nan 8.290 nan 0.000 0.571 130 G N -0.426 108.426 108.800 0.086 0.000 2.537 130 G HA2 0.684 4.648 3.960 0.006 0.000 0.273 130 G HA3 0.684 4.648 3.960 0.006 0.000 0.273 130 G C 0.592 175.523 174.900 0.052 0.000 1.189 130 G CA 0.709 45.858 45.100 0.082 0.000 0.881 130 G HN 2.147 nan 8.290 nan 0.000 0.535 136 S N 0.245 115.960 115.700 0.025 0.000 2.806 136 S HA 0.893 5.367 4.470 0.006 0.000 0.306 136 S C -0.436 174.180 174.600 0.027 0.000 1.167 136 S CA -1.090 57.124 58.200 0.024 0.000 0.847 136 S CB 1.969 65.186 63.200 0.028 0.000 1.216 136 S HN 0.139 nan 8.310 nan 0.000 0.532 137 M N 1.821 121.433 119.600 0.021 0.000 2.336 137 M HA 0.601 5.085 4.480 0.006 0.000 0.342 137 M C -0.853 175.456 176.300 0.015 0.000 1.128 137 M CA -0.856 54.451 55.300 0.013 0.000 1.016 137 M CB 1.378 33.977 32.600 -0.002 0.000 1.665 137 M HN 0.671 nan 8.290 nan 0.000 0.445 138 V N 2.794 122.714 119.914 0.011 0.000 2.628 138 V HA 0.659 4.783 4.120 0.006 0.000 0.306 138 V C -0.621 175.416 176.094 -0.096 0.000 1.045 138 V CA -0.138 62.160 62.300 -0.003 0.000 0.905 138 V CB 2.252 34.127 31.823 0.088 0.000 0.997 138 V HN 0.944 nan 8.190 nan 0.000 0.436 139 T N 8.086 122.570 114.554 -0.117 0.000 2.771 139 T HA 0.656 5.009 4.350 0.006 0.000 0.281 139 T C -0.439 174.113 174.700 -0.247 0.000 0.982 139 T CA -0.182 61.819 62.100 -0.166 0.000 0.978 139 T CB 0.907 69.726 68.868 -0.081 0.000 0.930 139 T HN 0.547 nan 8.240 nan 0.000 0.447 140 L N 1.621 122.632 121.223 -0.353 0.000 2.279 140 L HA 0.987 5.330 4.340 0.006 0.000 0.262 140 L C 0.587 177.328 176.870 -0.216 0.000 1.019 140 L CA -1.096 53.519 54.840 -0.375 0.000 0.823 140 L CB 2.089 43.786 42.059 -0.604 0.000 1.358 140 L HN 0.789 nan 8.230 nan 0.000 0.432 141 G N -0.939 107.868 108.800 0.011 0.000 2.645 141 G HA2 0.596 4.560 3.960 0.006 0.000 0.292 141 G HA3 0.596 4.560 3.960 0.006 0.000 0.292 141 G C -2.239 172.918 174.900 0.429 0.000 1.415 141 G CA -0.330 44.924 45.100 0.258 0.000 0.785 141 G HN 0.584 nan 8.290 nan 0.000 0.483 142 c N -0.291 118.546 118.600 0.396 0.000 2.608 142 c HA 0.640 5.213 4.570 0.006 0.000 0.325 142 c C -0.799 173.386 174.090 0.158 0.000 1.147 142 c CA -0.602 55.845 56.329 0.196 0.000 1.359 142 c CB 0.815 43.305 42.510 -0.034 0.000 1.912 142 c HN 0.785 nan 8.230 nan 0.000 0.466 143 L N 5.165 126.475 121.223 0.145 0.000 2.272 143 L HA 0.734 5.077 4.340 0.006 0.000 0.289 143 L C -0.651 176.267 176.870 0.080 0.000 1.032 143 L CA 0.155 55.089 54.840 0.156 0.000 0.810 143 L CB 1.246 43.446 42.059 0.235 0.000 1.205 143 L HN 0.492 nan 8.230 nan 0.000 0.422 144 V N 6.308 126.269 119.914 0.079 0.000 2.313 144 V HA 0.478 4.601 4.120 0.006 0.000 0.278 144 V C -0.067 176.128 176.094 0.168 0.000 1.017 144 V CA -0.635 61.683 62.300 0.029 0.000 0.823 144 V CB 0.731 32.541 31.823 -0.022 0.000 1.010 144 V HN 0.836 nan 8.190 nan 0.000 0.443 145 K N 2.747 123.214 120.400 0.112 0.000 2.395 145 K HA 0.796 5.120 4.320 0.006 0.000 0.247 145 K C 0.447 177.136 176.600 0.149 0.000 0.973 145 K CA -0.178 56.212 56.287 0.171 0.000 0.828 145 K CB 2.228 34.831 32.500 0.172 0.000 1.272 145 K HN 0.903 nan 8.250 nan 0.000 0.439 146 G N 1.453 110.316 108.800 0.104 0.000 2.225 146 G HA2 -0.272 3.691 3.960 0.006 0.000 0.264 146 G HA3 -0.272 3.691 3.960 0.006 0.000 0.264 146 G C -0.667 174.296 174.900 0.105 0.000 1.060 146 G CA 0.910 46.049 45.100 0.066 0.000 0.833 146 G HN 0.793 nan 8.290 nan 0.000 0.498 147 Y N -2.222 118.106 120.300 0.046 0.000 2.567 147 Y HA 0.893 5.447 4.550 0.006 0.000 0.333 147 Y C -0.495 175.567 175.900 0.270 0.000 1.106 147 Y CA -3.110 54.987 58.100 -0.006 0.000 1.157 147 Y CB 1.509 39.755 38.460 -0.358 0.000 1.277 147 Y HN 0.461 nan 8.280 nan 0.000 0.490 148 F N 2.639 122.741 119.950 0.254 0.000 2.669 148 F HA 0.555 5.085 4.527 0.006 0.000 0.315 148 F C -3.040 173.026 175.800 0.442 0.000 1.109 148 F CA -1.858 56.341 58.000 0.332 0.000 1.028 148 F CB 2.201 41.289 39.000 0.147 0.000 1.287 148 F HN 0.473 nan 8.300 nan 0.000 0.452 149 P HA 0.271 nan 4.420 nan 0.000 0.310 149 P C -0.984 176.287 177.300 -0.050 0.000 1.309 149 P CA -0.276 62.400 63.100 -0.707 0.000 0.769 149 P CB 1.316 32.585 31.700 -0.719 0.000 1.327 150 E N 0.154 120.195 120.200 -0.263 0.000 2.371 150 E HA 0.261 4.615 4.350 0.006 0.000 0.257 150 E C -1.763 174.795 176.600 -0.070 0.000 1.134 150 E CA -1.053 55.246 56.400 -0.168 0.000 0.919 150 E CB -0.008 29.456 29.700 -0.392 0.000 1.025 150 E HN 0.437 nan 8.360 nan 0.000 0.438 151 P HA 0.344 nan 4.420 nan 0.000 0.292 151 P C -0.973 176.328 177.300 0.002 0.000 1.304 151 P CA -0.566 62.521 63.100 -0.022 0.000 0.848 151 P CB 1.415 33.090 31.700 -0.042 0.000 1.260 152 V N -3.596 116.261 119.914 -0.095 0.000 2.962 152 V HA 0.822 4.945 4.120 0.006 0.000 0.313 152 V C -0.295 175.723 176.094 -0.126 0.000 1.099 152 V CA -0.791 61.396 62.300 -0.188 0.000 0.971 152 V CB 1.206 32.713 31.823 -0.527 0.000 1.028 152 V HN 0.782 nan 8.190 nan 0.000 0.430 153 T N 0.195 114.679 114.554 -0.116 0.000 2.829 153 T HA 0.869 5.222 4.350 0.006 0.000 0.280 153 T C -0.505 174.125 174.700 -0.116 0.000 0.999 153 T CA -0.579 61.468 62.100 -0.088 0.000 0.983 153 T CB 1.522 70.350 68.868 -0.067 0.000 0.968 153 T HN 0.853 nan 8.240 nan 0.000 0.446 163 S N -0.600 115.121 115.700 0.036 0.000 3.445 163 S HA -0.175 4.299 4.470 0.006 0.000 0.319 163 S C 1.264 175.880 174.600 0.026 0.000 1.209 163 S CA 1.925 60.133 58.200 0.015 0.000 0.934 163 S CB -1.321 61.887 63.200 0.013 0.000 0.999 163 S HN 1.128 nan 8.310 nan 0.000 0.582 164 G N -0.626 108.206 108.800 0.052 0.000 2.201 164 G HA2 -0.032 3.931 3.960 0.006 0.000 0.212 164 G HA3 -0.032 3.931 3.960 0.006 0.000 0.212 164 G C 0.841 175.775 174.900 0.057 0.000 0.994 164 G CA 0.851 45.983 45.100 0.053 0.000 0.644 164 G HN 1.587 nan 8.290 nan 0.000 0.508 165 A N -0.299 122.559 122.820 0.063 0.000 2.015 165 A HA 0.488 4.811 4.320 0.006 0.000 0.219 165 A C 1.224 178.840 177.584 0.054 0.000 1.163 165 A CA 1.227 53.296 52.037 0.053 0.000 0.646 165 A CB -0.088 18.944 19.000 0.055 0.000 0.806 165 A HN 0.785 nan 8.150 nan 0.000 0.448 166 L N 0.620 121.894 121.223 0.085 0.000 2.276 166 L HA 0.332 4.675 4.340 0.006 0.000 0.286 166 L C 0.769 177.673 176.870 0.057 0.000 1.024 166 L CA 0.062 54.935 54.840 0.056 0.000 0.826 166 L CB 1.751 43.847 42.059 0.061 0.000 1.211 166 L HN 0.379 nan 8.230 nan 0.000 0.422 167 S N -1.213 114.489 115.700 0.003 0.000 2.692 167 S HA -0.071 4.403 4.470 0.006 0.000 0.269 167 S C 1.612 176.172 174.600 -0.067 0.000 1.080 167 S CA 0.376 58.572 58.200 -0.006 0.000 1.058 167 S CB 0.377 63.583 63.200 0.010 0.000 0.982 167 S HN 0.448 nan 8.310 nan 0.000 0.534 168 S N 1.924 117.582 115.700 -0.071 0.000 2.365 168 S HA 0.159 4.632 4.470 0.006 0.000 0.225 168 S C 1.129 175.638 174.600 -0.153 0.000 1.039 168 S CA 1.621 59.767 58.200 -0.091 0.000 1.033 168 S CB -1.058 62.102 63.200 -0.066 0.000 0.887 168 S HN 0.871 nan 8.310 nan 0.000 0.447 172 H N 1.646 120.643 119.070 -0.122 0.000 3.078 172 H HA 0.493 5.053 4.556 0.006 0.000 0.319 172 H C -0.696 174.447 175.328 -0.309 0.000 0.995 172 H CA -0.361 55.507 56.048 -0.301 0.000 1.417 172 H CB 2.096 31.605 29.762 -0.421 0.000 1.598 172 H HN 0.594 nan 8.280 nan 0.000 0.515 173 T N 5.048 119.528 114.554 -0.124 0.000 2.743 173 T HA 0.307 4.661 4.350 0.006 0.000 0.292 173 T C 0.339 174.966 174.700 -0.122 0.000 0.972 173 T CA -0.445 61.658 62.100 0.006 0.000 0.967 173 T CB 0.034 68.948 68.868 0.076 0.000 0.926 173 T HN 0.145 nan 8.240 nan 0.000 0.459 174 F N 3.599 123.619 119.950 0.115 0.000 2.382 174 F HA 0.402 4.933 4.527 0.006 0.000 0.331 174 F C -1.662 174.186 175.800 0.080 0.000 1.121 174 F CA -2.471 55.580 58.000 0.086 0.000 1.183 174 F CB -0.134 38.912 39.000 0.076 0.000 1.207 174 F HN 0.330 nan 8.300 nan 0.000 0.555 175 P HA 0.146 nan 4.420 nan 0.000 0.267 175 P C -0.864 176.549 177.300 0.188 0.000 1.200 175 P CA -0.197 63.003 63.100 0.166 0.000 0.772 175 P CB 0.453 32.237 31.700 0.141 0.000 0.855 176 A N 2.650 125.562 122.820 0.154 0.000 2.366 176 A HA 0.392 4.716 4.320 0.006 0.000 0.249 176 A C -0.300 177.418 177.584 0.224 0.000 1.084 176 A CA -0.076 52.075 52.037 0.189 0.000 0.794 176 A CB 0.176 19.245 19.000 0.114 0.000 1.034 176 A HN 0.381 nan 8.150 nan 0.000 0.491 177 V N 2.346 122.400 119.914 0.234 0.000 2.487 177 V HA 0.324 4.447 4.120 0.006 0.000 0.298 177 V C -0.535 175.643 176.094 0.140 0.000 1.028 177 V CA -0.521 61.885 62.300 0.176 0.000 0.860 177 V CB 1.427 33.308 31.823 0.097 0.000 0.991 177 V HN 0.805 nan 8.190 nan 0.000 0.427 178 L N 5.241 126.495 121.223 0.052 0.000 2.290 178 L HA 0.436 4.780 4.340 0.006 0.000 0.284 178 L C 0.270 177.061 176.870 -0.131 0.000 1.078 178 L CA 0.933 55.647 54.840 -0.210 0.000 0.815 178 L CB 0.540 42.412 42.059 -0.311 0.000 1.162 178 L HN 0.797 nan 8.230 nan 0.000 0.435 179 N N 2.042 120.650 118.700 -0.153 0.000 2.625 179 N HA 0.368 5.112 4.740 0.006 0.000 0.276 179 N C 0.176 175.611 175.510 -0.125 0.000 1.326 179 N CA -0.331 52.660 53.050 -0.099 0.000 0.816 179 N CB 0.402 38.849 38.487 -0.066 0.000 1.213 179 N HN 0.651 nan 8.380 nan 0.000 0.393 180 G N 1.133 109.869 108.800 -0.107 0.000 2.852 180 G HA2 0.166 4.129 3.960 0.006 0.000 0.280 180 G HA3 0.166 4.129 3.960 0.006 0.000 0.280 180 G C -0.716 174.085 174.900 -0.166 0.000 0.731 180 G CA 0.196 45.227 45.100 -0.115 0.000 2.037 180 G HN 0.630 nan 8.290 nan 0.000 0.560 185 Y N 0.139 120.259 120.300 -0.300 0.000 2.320 185 Y HA 0.624 5.177 4.550 0.006 0.000 0.324 185 Y C 0.443 176.099 175.900 -0.407 0.000 1.190 185 Y CA -0.181 57.639 58.100 -0.467 0.000 1.215 185 Y CB 1.973 39.870 38.460 -0.938 0.000 1.221 185 Y HN 0.337 nan 8.280 nan 0.000 0.486 186 T N 4.490 119.070 114.554 0.043 0.000 2.921 186 T HA 0.576 4.930 4.350 0.006 0.000 0.297 186 T C -1.467 173.356 174.700 0.204 0.000 1.013 186 T CA -0.661 61.519 62.100 0.133 0.000 0.990 186 T CB 0.921 69.845 68.868 0.092 0.000 1.023 186 T HN 0.564 nan 8.240 nan 0.000 0.447 187 L N 2.712 124.097 121.223 0.270 0.000 2.393 187 L HA 0.906 5.250 4.340 0.006 0.000 0.260 187 L C -0.849 176.144 176.870 0.205 0.000 1.002 187 L CA -0.480 54.509 54.840 0.248 0.000 0.818 187 L CB 2.072 44.309 42.059 0.295 0.000 1.369 187 L HN 0.773 nan 8.230 nan 0.000 0.412 188 S N 1.453 117.290 115.700 0.229 0.000 2.570 188 S HA 0.794 5.267 4.470 0.006 0.000 0.286 188 S C -0.915 173.930 174.600 0.409 0.000 1.099 188 S CA -0.678 57.666 58.200 0.240 0.000 0.913 188 S CB 1.816 65.092 63.200 0.127 0.000 1.085 188 S HN 0.699 nan 8.310 nan 0.000 0.480 189 S N 0.906 116.847 115.700 0.403 0.000 2.571 189 S HA 0.761 5.235 4.470 0.006 0.000 0.284 189 S C -0.769 174.146 174.600 0.525 0.000 1.128 189 S CA -0.442 58.054 58.200 0.494 0.000 0.970 189 S CB 1.215 64.684 63.200 0.449 0.000 1.039 189 S HN 1.358 nan 8.310 nan 0.000 0.485 190 S N 2.711 118.653 115.700 0.403 0.000 2.568 190 S HA 0.873 5.347 4.470 0.006 0.000 0.302 190 S C -0.883 173.588 174.600 -0.216 0.000 1.082 190 S CA -0.738 57.547 58.200 0.142 0.000 1.009 190 S CB 1.628 64.962 63.200 0.223 0.000 1.069 190 S HN 1.059 nan 8.310 nan 0.000 0.500 191 V N 1.491 121.061 119.914 -0.573 0.000 2.760 191 V HA 0.712 4.836 4.120 0.006 0.000 0.309 191 V C -1.130 174.674 176.094 -0.484 0.000 1.077 191 V CA -0.115 61.730 62.300 -0.759 0.000 0.910 191 V CB 2.209 33.114 31.823 -1.531 0.000 1.008 191 V HN 1.140 nan 8.190 nan 0.000 0.424 192 T N 6.247 120.603 114.554 -0.330 0.000 2.792 192 T HA 0.722 5.076 4.350 0.006 0.000 0.280 192 T C -0.540 174.055 174.700 -0.175 0.000 0.990 192 T CA -0.298 61.676 62.100 -0.211 0.000 0.960 192 T CB 1.317 70.111 68.868 -0.124 0.000 0.939 192 T HN 1.134 nan 8.240 nan 0.000 0.439 193 V N 1.521 121.357 119.914 -0.130 0.000 3.130 193 V HA 0.807 4.930 4.120 0.006 0.000 0.310 193 V C -3.137 172.953 176.094 -0.005 0.000 1.158 193 V CA -3.384 58.878 62.300 -0.064 0.000 1.029 193 V CB 1.717 33.514 31.823 -0.043 0.000 1.057 193 V HN 0.459 nan 8.190 nan 0.000 0.436 194 P HA 0.186 nan 4.420 nan 0.000 0.269 194 P C 0.918 178.261 177.300 0.072 0.000 1.209 194 P CA 0.413 63.533 63.100 0.033 0.000 0.776 194 P CB 0.758 32.474 31.700 0.026 0.000 0.876 195 S N 0.036 115.779 115.700 0.072 0.000 2.507 195 S HA -0.057 4.416 4.470 0.006 0.000 0.235 195 S C 0.904 175.549 174.600 0.076 0.000 0.988 195 S CA 0.474 58.734 58.200 0.101 0.000 0.944 195 S CB -0.932 62.314 63.200 0.076 0.000 0.762 195 S HN 0.569 nan 8.310 nan 0.000 0.526 199 W N 4.978 126.276 121.300 -0.004 0.000 2.666 199 W HA 0.666 5.330 4.660 0.006 0.000 0.334 199 W C -2.826 173.696 176.519 0.005 0.000 1.051 199 W CA -1.972 55.376 57.345 0.004 0.000 1.224 199 W CB 1.468 30.927 29.460 -0.001 0.000 1.405 199 W HN -0.070 nan 8.180 nan 0.000 0.513 203 Q N 1.768 121.562 119.800 -0.010 0.000 2.222 203 Q HA 0.521 4.865 4.340 0.006 0.000 0.252 203 Q C -0.900 175.169 176.000 0.114 0.000 0.926 203 Q CA -0.089 55.744 55.803 0.051 0.000 0.899 203 Q CB 1.154 29.939 28.738 0.078 0.000 1.250 203 Q HN 0.159 nan 8.270 nan 0.000 0.441 204 T N 1.413 116.037 114.554 0.117 0.000 2.870 204 T HA 0.234 4.587 4.350 0.006 0.000 0.300 204 T C -0.401 174.442 174.700 0.238 0.000 0.989 204 T CA -0.245 61.958 62.100 0.172 0.000 1.139 204 T CB 0.375 69.313 68.868 0.117 0.000 0.920 204 T HN 0.219 nan 8.240 nan 0.000 0.537 205 V N 4.662 124.779 119.914 0.338 0.000 2.407 205 V HA 0.622 4.746 4.120 0.006 0.000 0.291 205 V C 0.432 176.719 176.094 0.322 0.000 1.018 205 V CA -0.750 61.744 62.300 0.323 0.000 0.842 205 V CB 1.598 33.586 31.823 0.274 0.000 0.996 205 V HN 1.157 nan 8.190 nan 0.000 0.426 209 N N 1.535 119.986 118.700 -0.414 0.000 2.476 209 N HA 0.641 5.384 4.740 0.006 0.000 0.257 209 N C -0.750 174.612 175.510 -0.247 0.000 0.970 209 N CA -0.528 52.376 53.050 -0.244 0.000 0.938 209 N CB 1.971 40.363 38.487 -0.158 0.000 1.144 209 N HN 0.697 nan 8.380 nan 0.000 0.500 210 V N 1.021 120.810 119.914 -0.209 0.000 2.513 210 V HA 0.860 4.984 4.120 0.006 0.000 0.299 210 V C -0.183 175.826 176.094 -0.141 0.000 1.035 210 V CA -0.783 61.400 62.300 -0.194 0.000 0.889 210 V CB 1.360 33.056 31.823 -0.212 0.000 0.988 210 V HN 0.783 nan 8.190 nan 0.000 0.440 211 A N 2.845 125.590 122.820 -0.126 0.000 2.374 211 A HA 0.682 5.006 4.320 0.006 0.000 0.305 211 A C -0.859 176.693 177.584 -0.054 0.000 1.053 211 A CA -0.503 51.485 52.037 -0.081 0.000 0.726 211 A CB 1.060 20.016 19.000 -0.073 0.000 1.229 211 A HN 0.991 nan 8.150 nan 0.000 0.431 212 H N 4.341 123.319 119.070 -0.153 0.000 2.736 212 H HA 0.286 4.846 4.556 0.006 0.000 0.271 212 H C -2.259 173.013 175.328 -0.094 0.000 1.184 212 H CA -1.995 53.956 56.048 -0.160 0.000 1.378 212 H CB 1.584 31.247 29.762 -0.165 0.000 1.428 212 H HN 0.373 nan 8.280 nan 0.000 0.500 213 P HA -0.204 nan 4.420 nan 0.000 0.216 213 P C 1.448 178.572 177.300 -0.294 0.000 1.157 213 P CA 2.074 65.049 63.100 -0.207 0.000 0.880 213 P CB 0.205 31.815 31.700 -0.150 0.000 0.791 214 A N -0.187 122.330 122.820 -0.505 0.000 1.948 214 A HA -0.214 4.109 4.320 0.006 0.000 0.220 214 A C 2.156 179.568 177.584 -0.286 0.000 1.177 214 A CA 2.560 54.349 52.037 -0.413 0.000 0.636 214 A CB -1.429 17.296 19.000 -0.459 0.000 0.815 214 A HN 0.386 nan 8.150 nan 0.000 0.449 215 S N -2.816 112.689 115.700 -0.325 0.000 2.539 215 S HA 0.308 4.782 4.470 0.006 0.000 0.221 215 S C 0.593 175.177 174.600 -0.027 0.000 0.987 215 S CA 0.766 58.940 58.200 -0.043 0.000 0.929 215 S CB -0.085 63.221 63.200 0.178 0.000 0.832 215 S HN 0.789 nan 8.310 nan 0.000 0.492 216 S N 1.029 116.682 115.700 -0.078 0.000 3.587 216 S HA -0.137 4.337 4.470 0.006 0.000 0.337 216 S C 0.191 174.780 174.600 -0.018 0.000 1.119 216 S CA 0.998 59.169 58.200 -0.048 0.000 0.976 216 S CB -2.361 60.818 63.200 -0.036 0.000 0.922 216 S HN 0.777 nan 8.310 nan 0.000 0.503 217 T N 2.359 116.918 114.554 0.007 0.000 2.889 217 T HA 0.496 4.849 4.350 0.006 0.000 0.291 217 T C 0.066 174.758 174.700 -0.014 0.000 0.995 217 T CA -0.187 61.922 62.100 0.016 0.000 1.092 217 T CB 1.157 70.057 68.868 0.055 0.000 0.954 217 T HN 0.316 nan 8.240 nan 0.000 0.506 218 Q N 1.736 121.519 119.800 -0.029 0.000 2.263 218 Q HA 0.594 4.937 4.340 0.006 0.000 0.266 218 Q C -1.602 174.366 176.000 -0.054 0.000 1.002 218 Q CA -0.679 55.096 55.803 -0.047 0.000 0.790 218 Q CB 2.566 31.279 28.738 -0.041 0.000 1.272 218 Q HN 0.392 nan 8.270 nan 0.000 0.435 219 V N 1.794 121.662 119.914 -0.077 0.000 2.760 219 V HA 0.388 4.511 4.120 0.006 0.000 0.309 219 V C -1.214 174.823 176.094 -0.096 0.000 1.077 219 V CA -0.794 61.458 62.300 -0.081 0.000 0.910 219 V CB 2.366 34.130 31.823 -0.099 0.000 1.008 219 V HN 0.674 nan 8.190 nan 0.000 0.424 220 D N 2.878 123.235 120.400 -0.072 0.000 2.344 220 D HA 0.622 5.265 4.640 0.006 0.000 0.239 220 D C -0.571 175.696 176.300 -0.055 0.000 1.064 220 D CA -0.408 53.549 54.000 -0.072 0.000 0.829 220 D CB 1.793 42.568 40.800 -0.042 0.000 1.129 220 D HN 0.350 nan 8.370 nan 0.000 0.506 221 K N 1.696 122.052 120.400 -0.072 0.000 2.413 221 K HA 0.325 4.649 4.320 0.006 0.000 0.257 221 K C -0.852 175.757 176.600 0.016 0.000 0.946 221 K CA -0.774 55.497 56.287 -0.027 0.000 0.823 221 K CB 1.145 33.619 32.500 -0.044 0.000 1.109 221 K HN 0.148 nan 8.250 nan 0.000 0.427 222 K N 5.570 126.011 120.400 0.068 0.000 2.205 222 K HA 0.292 4.616 4.320 0.006 0.000 0.279 222 K C -0.107 176.601 176.600 0.180 0.000 1.027 222 K CA -0.624 55.740 56.287 0.129 0.000 0.932 222 K CB 0.550 33.124 32.500 0.123 0.000 1.032 222 K HN 0.466 nan 8.250 nan 0.000 0.466 227 P HA 0.291 nan 4.420 nan 0.000 0.266 227 P C -0.434 176.966 177.300 0.166 0.000 1.193 227 P CA 0.204 63.453 63.100 0.248 0.000 0.770 227 P CB 0.391 32.068 31.700 -0.039 0.000 0.836 228 K N 0.000 120.497 120.400 0.162 0.000 2.780 228 K HA 0.000 4.324 4.320 0.006 0.000 0.191 228 K CA 0.000 56.349 56.287 0.103 0.000 0.838 228 K CB 0.000 32.557 32.500 0.096 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543