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 1ebm_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT QVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 9 G C 0.000 174.924 174.900 0.040 0.000 0.946 9 G CA 0.000 45.121 45.100 0.034 0.000 0.502 10 S N 1.195 116.912 115.700 0.028 0.000 2.634 10 S HA 0.396 4.864 4.470 -0.004 0.000 0.221 10 S C 0.088 174.705 174.600 0.028 0.000 0.952 10 S CA 0.002 58.217 58.200 0.026 0.000 0.930 10 S CB 0.200 63.407 63.200 0.011 0.000 0.780 10 S HN 0.389 nan 8.310 nan 0.000 0.498 11 E N 1.054 121.272 120.200 0.031 0.000 2.244 11 E HA 0.632 4.979 4.350 -0.004 0.000 0.266 11 E C 0.558 177.177 176.600 0.032 0.000 0.914 11 E CA -0.398 56.014 56.400 0.020 0.000 0.794 11 E CB 1.441 31.148 29.700 0.012 0.000 1.210 11 E HN 0.364 nan 8.360 nan 0.000 0.414 12 G N 1.216 110.015 108.800 -0.001 0.000 2.782 12 G HA2 -0.221 3.737 3.960 -0.004 0.000 0.228 12 G HA3 -0.221 3.737 3.960 -0.004 0.000 0.228 12 G C -0.870 174.036 174.900 0.009 0.000 1.372 12 G CA -0.565 44.535 45.100 0.000 0.000 0.862 12 G HN 0.647 nan 8.290 nan 0.000 0.547 13 H N 0.846 119.958 119.070 0.071 0.000 2.886 13 H HA 0.416 4.969 4.556 -0.004 0.000 0.329 13 H C 1.503 176.956 175.328 0.209 0.000 1.044 13 H CA 0.548 56.675 56.048 0.132 0.000 1.456 13 H CB 0.436 30.269 29.762 0.118 0.000 1.464 13 H HN 0.592 nan 8.280 nan 0.000 0.573 14 R N 1.597 122.364 120.500 0.446 0.000 2.679 14 R HA 0.308 4.646 4.340 -0.004 0.000 0.269 14 R C 0.100 176.690 176.300 0.484 0.000 1.076 14 R CA -0.123 56.207 56.100 0.383 0.000 1.160 14 R CB 0.757 31.203 30.300 0.243 0.000 1.054 14 R HN 0.515 nan 8.270 nan 0.000 0.507 15 T N 0.553 115.359 114.554 0.421 0.000 2.906 15 T HA 0.181 4.528 4.350 -0.004 0.000 0.295 15 T C 0.618 175.448 174.700 0.216 0.000 1.061 15 T CA -0.744 61.434 62.100 0.130 0.000 1.000 15 T CB 1.388 70.125 68.868 -0.219 0.000 1.103 15 T HN 0.422 nan 8.240 nan 0.000 0.486 16 L N 4.013 125.109 121.223 -0.210 0.000 2.079 16 L HA 0.136 4.474 4.340 -0.004 0.000 0.210 16 L C 2.353 179.024 176.870 -0.332 0.000 1.081 16 L CA 2.664 56.989 54.840 -0.857 0.000 0.752 16 L CB -0.877 40.632 42.059 -0.917 0.000 0.896 16 L HN 0.804 nan 8.230 nan 0.000 0.433 17 A N -1.539 121.190 122.820 -0.151 0.000 1.970 17 A HA -0.082 4.235 4.320 -0.004 0.000 0.216 17 A C 2.408 179.987 177.584 -0.008 0.000 1.170 17 A CA 1.302 53.292 52.037 -0.079 0.000 0.645 17 A CB -0.722 18.240 19.000 -0.063 0.000 0.816 17 A HN 0.610 nan 8.150 nan 0.000 0.447 18 S N -0.651 115.071 115.700 0.038 0.000 2.446 18 S HA -0.022 4.445 4.470 -0.004 0.000 0.225 18 S C 1.066 175.734 174.600 0.113 0.000 1.016 18 S CA 1.347 59.590 58.200 0.071 0.000 0.943 18 S CB -0.553 62.691 63.200 0.074 0.000 0.786 18 S HN 0.825 nan 8.310 nan 0.000 0.508 19 T N -1.998 112.678 114.554 0.203 0.000 3.732 19 T HA 0.503 4.851 4.350 -0.004 0.000 0.234 19 T C -2.352 172.531 174.700 0.305 0.000 1.146 19 T CA -1.268 60.957 62.100 0.208 0.000 1.454 19 T CB 0.989 69.963 68.868 0.177 0.000 0.910 19 T HN -0.067 nan 8.240 nan 0.000 0.640 20 P HA -0.208 nan 4.420 nan 0.000 0.219 20 P C 1.746 179.186 177.300 0.233 0.000 1.158 20 P CA 1.939 65.150 63.100 0.186 0.000 0.895 20 P CB -0.103 31.640 31.700 0.070 0.000 0.792 21 A N -1.612 121.298 122.820 0.150 0.000 2.216 21 A HA -0.067 4.251 4.320 -0.004 0.000 0.214 21 A C 1.804 179.443 177.584 0.091 0.000 1.160 21 A CA 0.973 53.074 52.037 0.106 0.000 0.725 21 A CB -1.291 17.744 19.000 0.058 0.000 0.784 21 A HN 0.196 nan 8.150 nan 0.000 0.472 22 L N -2.416 118.876 121.223 0.116 0.000 2.640 22 L HA 0.177 4.515 4.340 -0.004 0.000 0.230 22 L C -0.186 176.588 176.870 -0.159 0.000 1.123 22 L CA -0.506 54.289 54.840 -0.075 0.000 0.900 22 L CB 0.033 41.967 42.059 -0.209 0.000 1.146 22 L HN 0.458 nan 8.230 nan 0.000 0.484 23 W N 0.376 121.693 121.300 0.028 0.000 2.627 23 W HA 0.667 5.324 4.660 -0.005 0.000 0.339 23 W C -0.035 176.549 176.519 0.108 0.000 1.058 23 W CA -0.529 56.867 57.345 0.085 0.000 1.223 23 W CB 1.386 30.918 29.460 0.121 0.000 1.389 23 W HN -0.233 nan 8.180 nan 0.000 0.541 24 A N 1.589 124.629 122.820 0.367 0.000 2.401 24 A HA 0.864 5.182 4.320 -0.004 0.000 0.310 24 A C -0.713 177.022 177.584 0.251 0.000 1.075 24 A CA -0.646 51.542 52.037 0.251 0.000 0.746 24 A CB 1.210 20.317 19.000 0.177 0.000 1.277 24 A HN 0.438 nan 8.150 nan 0.000 0.425 25 S N 0.182 115.968 115.700 0.143 0.000 2.681 25 S HA 0.787 5.255 4.470 -0.004 0.000 0.299 25 S C -0.524 174.066 174.600 -0.016 0.000 1.113 25 S CA -0.368 57.833 58.200 0.003 0.000 1.013 25 S CB 0.997 64.148 63.200 -0.081 0.000 1.076 25 S HN 0.540 nan 8.310 nan 0.000 0.534 26 I N 1.981 122.500 120.570 -0.086 0.000 2.512 26 I HA 0.309 4.477 4.170 -0.004 0.000 0.287 26 I C -2.789 173.264 176.117 -0.106 0.000 1.069 26 I CA -2.459 58.801 61.300 -0.067 0.000 1.056 26 I CB 2.366 40.331 38.000 -0.058 0.000 1.229 26 I HN 0.302 nan 8.210 nan 0.000 0.429 27 P HA -0.015 nan 4.420 nan 0.000 0.260 27 P C -0.842 176.399 177.300 -0.098 0.000 1.185 27 P CA 0.142 63.191 63.100 -0.084 0.000 0.763 27 P CB 0.204 31.869 31.700 -0.057 0.000 0.776 28 C N 6.910 126.139 119.300 -0.118 0.000 3.072 28 C HA 0.309 4.766 4.460 -0.004 0.000 0.400 28 C C -2.812 172.099 174.990 -0.130 0.000 1.075 28 C CA -1.622 57.317 59.018 -0.130 0.000 1.272 28 C CB 0.735 28.373 27.740 -0.169 0.000 1.670 28 C HN 0.459 nan 8.230 nan 0.000 0.516 29 P HA 0.250 nan 4.420 nan 0.000 0.275 29 P C 0.494 177.725 177.300 -0.116 0.000 1.228 29 P CA 0.076 63.115 63.100 -0.103 0.000 0.786 29 P CB 0.977 32.622 31.700 -0.091 0.000 0.927 30 R N 1.835 122.273 120.500 -0.104 0.000 2.139 30 R HA -0.155 4.182 4.340 -0.004 0.000 0.243 30 R C 2.311 178.540 176.300 -0.117 0.000 1.145 30 R CA 2.459 58.496 56.100 -0.106 0.000 0.976 30 R CB -0.691 29.560 30.300 -0.082 0.000 0.866 30 R HN 0.628 nan 8.270 nan 0.000 0.449 31 S N -0.669 114.959 115.700 -0.119 0.000 2.469 31 S HA -0.130 4.337 4.470 -0.004 0.000 0.238 31 S C 1.703 176.188 174.600 -0.191 0.000 0.998 31 S CA 1.321 59.431 58.200 -0.150 0.000 0.957 31 S CB 0.052 63.171 63.200 -0.134 0.000 0.764 31 S HN 0.332 nan 8.310 nan 0.000 0.514 32 E N -0.008 120.099 120.200 -0.156 0.000 2.415 32 E HA 0.403 4.750 4.350 -0.004 0.000 0.197 32 E C -0.231 176.292 176.600 -0.129 0.000 1.007 32 E CA 0.008 56.322 56.400 -0.144 0.000 0.890 32 E CB 0.390 30.019 29.700 -0.119 0.000 0.891 32 E HN 0.488 nan 8.360 nan 0.000 0.496 33 L N 0.051 121.184 121.223 -0.149 0.000 2.641 33 L HA 0.466 4.803 4.340 -0.004 0.000 0.261 33 L C -2.078 174.691 176.870 -0.169 0.000 0.926 33 L CA -0.388 54.349 54.840 -0.171 0.000 0.917 33 L CB 1.766 43.663 42.059 -0.271 0.000 1.361 33 L HN -0.273 nan 8.230 nan 0.000 0.417 34 R N 5.606 126.020 120.500 -0.144 0.000 2.412 34 R HA 0.421 4.758 4.340 -0.004 0.000 0.304 34 R C 0.705 176.895 176.300 -0.184 0.000 1.066 34 R CA -0.501 55.524 56.100 -0.125 0.000 0.923 34 R CB 1.287 31.550 30.300 -0.061 0.000 1.156 34 R HN 0.879 nan 8.270 nan 0.000 0.513 35 L N 1.345 122.418 121.223 -0.249 0.000 2.043 35 L HA -0.278 4.060 4.340 -0.004 0.000 0.212 35 L C 1.899 178.409 176.870 -0.601 0.000 1.075 35 L CA 1.790 56.369 54.840 -0.435 0.000 0.752 35 L CB -0.187 41.617 42.059 -0.425 0.000 0.891 35 L HN 0.552 nan 8.230 nan 0.000 0.432 36 D N 0.041 120.268 120.400 -0.288 0.000 2.310 36 D HA -0.180 4.458 4.640 -0.004 0.000 0.212 36 D C 1.873 178.100 176.300 -0.122 0.000 0.965 36 D CA 1.074 54.998 54.000 -0.127 0.000 0.879 36 D CB -0.159 40.762 40.800 0.201 0.000 0.921 36 D HN 0.402 nan 8.370 nan 0.000 0.510 37 L N -0.056 121.096 121.223 -0.118 0.000 2.616 37 L HA 0.125 4.463 4.340 -0.004 0.000 0.229 37 L C 1.899 178.710 176.870 -0.098 0.000 1.110 37 L CA -0.077 54.740 54.840 -0.039 0.000 0.884 37 L CB 0.686 42.778 42.059 0.055 0.000 1.115 37 L HN -0.092 nan 8.230 nan 0.000 0.481 38 V N -0.761 119.030 119.914 -0.204 0.000 2.743 38 V HA -0.016 4.102 4.120 -0.004 0.000 0.237 38 V C 2.099 178.033 176.094 -0.268 0.000 1.113 38 V CA 0.383 62.560 62.300 -0.204 0.000 1.141 38 V CB 0.119 31.836 31.823 -0.178 0.000 0.873 38 V HN 0.195 nan 8.190 nan 0.000 0.486 39 L N 1.458 122.421 121.223 -0.434 0.000 2.131 39 L HA -0.045 4.292 4.340 -0.004 0.000 0.210 39 L C -0.404 176.363 176.870 -0.173 0.000 1.092 39 L CA 1.522 56.124 54.840 -0.397 0.000 0.759 39 L CB -1.410 40.251 42.059 -0.663 0.000 0.903 39 L HN 0.436 nan 8.230 nan 0.000 0.435 40 P HA 0.124 nan 4.420 nan 0.000 0.272 40 P C 0.483 177.790 177.300 0.013 0.000 1.408 40 P CA 0.297 63.425 63.100 0.046 0.000 0.996 40 P CB 0.679 32.506 31.700 0.212 0.000 1.481 41 S N 0.092 115.759 115.700 -0.054 0.000 2.660 41 S HA 0.378 4.846 4.470 -0.004 0.000 0.227 41 S C 1.496 176.120 174.600 0.040 0.000 0.948 41 S CA 0.407 58.611 58.200 0.006 0.000 0.948 41 S CB -0.608 62.594 63.200 0.004 0.000 0.779 41 S HN 0.389 nan 8.310 nan 0.000 0.487 42 G N 1.387 110.086 108.800 -0.168 0.000 2.137 42 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.237 42 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.237 42 G C 0.540 175.225 174.900 -0.358 0.000 1.002 42 G CA 0.370 45.272 45.100 -0.331 0.000 0.702 42 G HN 0.503 nan 8.290 nan 0.000 0.515 43 Q N -0.600 119.002 119.800 -0.331 0.000 2.252 43 Q HA 0.306 4.643 4.340 -0.004 0.000 0.195 43 Q C 1.449 177.334 176.000 -0.191 0.000 0.974 43 Q CA 1.065 56.792 55.803 -0.127 0.000 0.846 43 Q CB 0.302 28.936 28.738 -0.173 0.000 0.943 43 Q HN 0.493 nan 8.270 nan 0.000 0.516 44 S N -0.912 114.634 115.700 -0.257 0.000 2.501 44 S HA 0.380 4.847 4.470 -0.004 0.000 0.301 44 S C -0.582 173.878 174.600 -0.234 0.000 1.096 44 S CA -0.678 57.476 58.200 -0.078 0.000 1.063 44 S CB 0.547 63.898 63.200 0.251 0.000 1.042 44 S HN 0.201 nan 8.310 nan 0.000 0.494 45 F N 2.507 122.519 119.950 0.103 0.000 2.647 45 F HA 0.440 4.964 4.527 -0.004 0.000 0.300 45 F C 1.796 177.685 175.800 0.148 0.000 1.106 45 F CA -0.445 57.624 58.000 0.114 0.000 1.313 45 F CB 0.429 39.448 39.000 0.031 0.000 1.007 45 F HN 0.436 nan 8.300 nan 0.000 0.536 46 R N -0.872 119.788 120.500 0.267 0.000 2.468 46 R HA 0.109 4.447 4.340 -0.004 0.000 0.280 46 R C -1.081 175.155 176.300 -0.107 0.000 0.963 46 R CA 0.025 56.170 56.100 0.075 0.000 1.083 46 R CB -0.049 30.234 30.300 -0.028 0.000 1.200 46 R HN 0.186 nan 8.270 nan 0.000 0.541 47 W N 1.172 122.641 121.300 0.282 0.000 2.573 47 W HA 0.432 5.090 4.660 -0.004 0.000 0.326 47 W C 0.370 177.163 176.519 0.456 0.000 1.049 47 W CA -0.635 56.937 57.345 0.378 0.000 1.220 47 W CB 1.161 30.844 29.460 0.372 0.000 1.373 47 W HN -0.396 nan 8.180 nan 0.000 0.507 48 R N 1.696 122.565 120.500 0.615 0.000 2.621 48 R HA 0.161 4.498 4.340 -0.004 0.000 0.292 48 R C -0.652 175.735 176.300 0.145 0.000 0.969 48 R CA -1.125 55.193 56.100 0.363 0.000 0.887 48 R CB 2.016 32.432 30.300 0.194 0.000 1.180 48 R HN 0.658 nan 8.270 nan 0.000 0.450 49 E N 3.239 123.235 120.200 -0.339 0.000 1.972 49 E HA -0.017 4.330 4.350 -0.004 0.000 0.292 49 E C 0.349 176.742 176.600 -0.345 0.000 1.193 49 E CA -0.114 55.812 56.400 -0.791 0.000 1.228 49 E CB 0.420 29.283 29.700 -1.394 0.000 1.167 49 E HN 0.260 nan 8.360 nan 0.000 0.479 50 Q N 0.243 119.916 119.800 -0.212 0.000 2.197 50 Q HA -0.110 4.227 4.340 -0.004 0.000 0.207 50 Q C 0.709 176.591 176.000 -0.197 0.000 0.984 50 Q CA 0.929 56.575 55.803 -0.262 0.000 0.869 50 Q CB 0.057 28.433 28.738 -0.604 0.000 0.906 50 Q HN 0.329 nan 8.270 nan 0.000 0.426 51 S N 0.301 115.917 115.700 -0.141 0.000 2.536 51 S HA 0.430 4.897 4.470 -0.004 0.000 0.287 51 S C -2.760 171.801 174.600 -0.066 0.000 1.101 51 S CA -1.881 56.262 58.200 -0.095 0.000 0.950 51 S CB 2.062 65.195 63.200 -0.112 0.000 1.056 51 S HN -0.176 nan 8.310 nan 0.000 0.481 52 P HA 0.129 nan 4.420 nan 0.000 0.260 52 P C 0.548 177.912 177.300 0.108 0.000 1.172 52 P CA 1.492 64.585 63.100 -0.012 0.000 0.760 52 P CB 0.432 32.134 31.700 0.004 0.000 0.773 53 A N 2.441 125.276 122.820 0.025 0.000 3.153 53 A HA -0.233 4.084 4.320 -0.004 0.000 0.265 53 A C -0.168 177.439 177.584 0.038 0.000 1.212 53 A CA 1.162 53.251 52.037 0.087 0.000 1.018 53 A CB -2.985 16.067 19.000 0.087 0.000 1.130 53 A HN 0.757 nan 8.150 nan 0.000 0.873 54 H N -1.909 117.109 119.070 -0.088 0.000 2.646 54 H HA 0.536 5.090 4.556 -0.004 0.000 0.328 54 H C -0.688 174.624 175.328 -0.027 0.000 0.998 54 H CA -0.203 55.901 56.048 0.092 0.000 1.225 54 H CB 0.504 30.365 29.762 0.164 0.000 1.457 54 H HN 0.455 nan 8.280 nan 0.000 0.505 55 W N 2.338 123.861 121.300 0.372 0.000 2.429 55 W HA 0.600 5.258 4.660 -0.004 0.000 0.314 55 W C -0.241 176.661 176.519 0.638 0.000 1.062 55 W CA -0.490 57.121 57.345 0.443 0.000 1.211 55 W CB 1.385 31.063 29.460 0.364 0.000 1.305 55 W HN 0.372 nan 8.180 nan 0.000 0.476 56 S N 1.636 117.781 115.700 0.743 0.000 2.503 56 S HA 0.935 5.403 4.470 -0.004 0.000 0.301 56 S C 0.030 174.818 174.600 0.314 0.000 1.087 56 S CA -0.664 57.886 58.200 0.584 0.000 1.042 56 S CB 1.815 65.270 63.200 0.424 0.000 1.043 56 S HN 0.728 nan 8.310 nan 0.000 0.489 57 G N 0.339 109.009 108.800 -0.216 0.000 2.430 57 G HA2 0.475 4.432 3.960 -0.004 0.000 0.300 57 G HA3 0.475 4.432 3.960 -0.004 0.000 0.300 57 G C -1.876 172.640 174.900 -0.640 0.000 1.330 57 G CA -0.535 44.084 45.100 -0.801 0.000 0.813 57 G HN 0.620 nan 8.290 nan 0.000 0.487 58 V N 0.619 120.240 119.914 -0.488 0.000 2.407 58 V HA 0.680 4.797 4.120 -0.004 0.000 0.278 58 V C -0.070 175.931 176.094 -0.156 0.000 1.037 58 V CA -0.465 61.731 62.300 -0.173 0.000 0.900 58 V CB 1.152 32.960 31.823 -0.025 0.000 0.983 58 V HN 0.671 nan 8.190 nan 0.000 0.459 59 L N 4.837 126.095 121.223 0.060 0.000 2.441 59 L HA 0.719 5.057 4.340 -0.004 0.000 0.270 59 L C 0.374 177.306 176.870 0.103 0.000 0.973 59 L CA -0.389 54.411 54.840 -0.067 0.000 0.842 59 L CB 1.449 43.356 42.059 -0.253 0.000 1.239 59 L HN 0.940 nan 8.230 nan 0.000 0.406 60 A N 3.564 126.398 122.820 0.024 0.000 2.667 60 A HA -0.181 4.136 4.320 -0.004 0.000 0.298 60 A C 0.613 178.272 177.584 0.125 0.000 1.483 60 A CA 0.960 53.051 52.037 0.090 0.000 0.738 60 A CB -1.724 17.350 19.000 0.124 0.000 1.067 60 A HN 1.034 nan 8.150 nan 0.000 0.451 61 D N -2.135 118.323 120.400 0.097 0.000 3.012 61 D HA -0.228 4.409 4.640 -0.004 0.000 0.222 61 D C 0.289 176.629 176.300 0.067 0.000 1.167 61 D CA 2.148 56.197 54.000 0.082 0.000 0.854 61 D CB -1.351 39.491 40.800 0.071 0.000 1.107 61 D HN 1.422 nan 8.370 nan 0.000 0.421 62 Q N -2.196 117.662 119.800 0.097 0.000 2.534 62 Q HA 0.618 4.955 4.340 -0.004 0.000 0.290 62 Q C -0.661 175.360 176.000 0.035 0.000 0.991 62 Q CA -1.072 54.744 55.803 0.021 0.000 0.783 62 Q CB 1.651 30.356 28.738 -0.055 0.000 1.470 62 Q HN -0.075 nan 8.270 nan 0.000 0.406 63 V N 0.763 120.612 119.914 -0.108 0.000 2.732 63 V HA 0.406 4.524 4.120 -0.004 0.000 0.297 63 V C -0.925 175.160 176.094 -0.014 0.000 1.060 63 V CA 0.035 62.243 62.300 -0.154 0.000 1.038 63 V CB 0.117 31.648 31.823 -0.486 0.000 1.003 63 V HN 0.684 nan 8.190 nan 0.000 0.481 64 W N 0.908 122.251 121.300 0.071 0.000 3.083 64 W HA 0.647 5.304 4.660 -0.005 0.000 0.333 64 W C -0.391 176.362 176.519 0.391 0.000 1.217 64 W CA -0.471 57.019 57.345 0.242 0.000 1.170 64 W CB 2.056 31.689 29.460 0.288 0.000 1.437 64 W HN 0.362 nan 8.180 nan 0.000 0.557 65 T N 3.054 118.000 114.554 0.654 0.000 2.848 65 T HA 0.753 5.100 4.350 -0.004 0.000 0.285 65 T C -0.956 174.164 174.700 0.699 0.000 0.995 65 T CA -0.647 61.855 62.100 0.670 0.000 0.970 65 T CB 0.727 69.970 68.868 0.625 0.000 0.976 65 T HN 0.172 nan 8.240 nan 0.000 0.441 66 L N 2.021 123.675 121.223 0.719 0.000 2.401 66 L HA 0.860 5.198 4.340 -0.004 0.000 0.266 66 L C -0.079 177.048 176.870 0.429 0.000 0.991 66 L CA -0.791 54.393 54.840 0.574 0.000 0.818 66 L CB 2.444 44.713 42.059 0.350 0.000 1.321 66 L HN 0.579 nan 8.230 nan 0.000 0.413 67 T N 1.347 116.051 114.554 0.252 0.000 2.889 67 T HA 0.475 4.823 4.350 -0.004 0.000 0.315 67 T C -1.833 172.882 174.700 0.025 0.000 1.291 67 T CA -0.551 61.525 62.100 -0.041 0.000 1.028 67 T CB 1.920 70.389 68.868 -0.666 0.000 1.235 67 T HN 0.739 nan 8.240 nan 0.000 0.491 68 Q N 1.421 121.221 119.800 -0.000 0.000 2.413 68 Q HA 0.781 5.118 4.340 -0.004 0.000 0.276 68 Q C -0.439 175.587 176.000 0.043 0.000 1.099 68 Q CA -0.977 54.844 55.803 0.030 0.000 0.814 68 Q CB 2.005 30.704 28.738 -0.064 0.000 1.379 68 Q HN 0.700 nan 8.270 nan 0.000 0.436 69 T N -1.828 112.772 114.554 0.078 0.000 2.849 69 T HA 0.250 4.598 4.350 -0.004 0.000 0.272 69 T C 0.827 175.525 174.700 -0.004 0.000 1.046 69 T CA -0.063 62.069 62.100 0.053 0.000 0.983 69 T CB 0.558 69.510 68.868 0.140 0.000 1.721 69 T HN 0.674 nan 8.240 nan 0.000 0.594 70 E N 1.093 121.287 120.200 -0.009 0.000 2.072 70 E HA 0.040 4.388 4.350 -0.004 0.000 0.190 70 E C 1.985 178.556 176.600 -0.049 0.000 0.982 70 E CA 1.991 58.372 56.400 -0.031 0.000 0.803 70 E CB -0.504 29.181 29.700 -0.026 0.000 0.755 70 E HN 0.848 nan 8.360 nan 0.000 0.453 71 E N -0.080 120.092 120.200 -0.047 0.000 2.630 71 E HA 0.202 4.549 4.350 -0.004 0.000 0.218 71 E C -0.004 176.536 176.600 -0.100 0.000 0.977 71 E CA -0.273 56.087 56.400 -0.067 0.000 1.038 71 E CB 0.275 29.944 29.700 -0.051 0.000 1.051 71 E HN 0.053 nan 8.360 nan 0.000 0.487 72 Q N -0.580 119.143 119.800 -0.128 0.000 2.397 72 Q HA 0.589 4.927 4.340 -0.004 0.000 0.275 72 Q C -1.390 174.398 176.000 -0.352 0.000 1.090 72 Q CA -1.031 54.614 55.803 -0.263 0.000 0.809 72 Q CB 2.318 30.834 28.738 -0.372 0.000 1.362 72 Q HN 0.314 nan 8.270 nan 0.000 0.431 73 L N 2.878 123.883 121.223 -0.364 0.000 2.295 73 L HA 0.352 4.689 4.340 -0.004 0.000 0.281 73 L C -0.934 175.779 176.870 -0.262 0.000 1.018 73 L CA -0.152 54.526 54.840 -0.271 0.000 0.841 73 L CB 0.444 42.360 42.059 -0.238 0.000 1.218 73 L HN 0.462 nan 8.230 nan 0.000 0.424 74 H N 4.269 123.379 119.070 0.066 0.000 2.527 74 H HA 0.444 4.998 4.556 -0.003 0.000 0.321 74 H C -0.678 174.960 175.328 0.517 0.000 1.087 74 H CA -0.387 55.801 56.048 0.234 0.000 1.337 74 H CB 1.167 30.957 29.762 0.046 0.000 1.440 74 H HN 0.651 nan 8.280 nan 0.000 0.490 75 C N 1.948 121.654 119.300 0.677 0.000 2.634 75 C HA 0.587 5.045 4.460 -0.004 0.000 0.313 75 C C 0.601 175.767 174.990 0.294 0.000 1.198 75 C CA -0.713 58.652 59.018 0.578 0.000 1.605 75 C CB 1.932 29.948 27.740 0.459 0.000 2.196 75 C HN 0.827 nan 8.230 nan 0.000 0.486 76 T N 1.095 115.616 114.554 -0.056 0.000 2.956 76 T HA 0.692 5.040 4.350 -0.004 0.000 0.312 76 T C -1.343 172.973 174.700 -0.639 0.000 1.151 76 T CA -0.209 61.503 62.100 -0.645 0.000 1.024 76 T CB 1.127 69.013 68.868 -1.637 0.000 1.140 76 T HN 0.648 nan 8.240 nan 0.000 0.473 77 V N 4.094 123.459 119.914 -0.914 0.000 2.628 77 V HA 0.616 4.733 4.120 -0.004 0.000 0.306 77 V C -1.459 174.133 176.094 -0.838 0.000 1.045 77 V CA -1.033 60.601 62.300 -1.111 0.000 0.905 77 V CB 1.460 32.472 31.823 -1.351 0.000 0.997 77 V HN 0.877 nan 8.190 nan 0.000 0.436 78 Y N 2.606 122.596 120.300 -0.517 0.000 2.388 78 Y HA 0.675 5.222 4.550 -0.004 0.000 0.328 78 Y C 0.539 176.256 175.900 -0.305 0.000 0.963 78 Y CA -0.643 57.249 58.100 -0.347 0.000 1.240 78 Y CB 1.040 39.321 38.460 -0.299 0.000 1.118 78 Y HN 0.538 nan 8.280 nan 0.000 0.484 84 Q N 1.340 121.113 119.800 -0.044 0.000 2.311 84 Q HA 0.761 5.099 4.340 -0.004 0.000 0.272 84 Q C 0.306 176.267 176.000 -0.064 0.000 1.012 84 Q CA 0.386 56.162 55.803 -0.045 0.000 0.891 84 Q CB -0.229 28.488 28.738 -0.036 0.000 1.201 84 Q HN 0.938 nan 8.270 nan 0.000 0.391 85 A N 2.578 125.355 122.820 -0.070 0.000 2.540 85 A HA 0.527 4.845 4.320 -0.004 0.000 0.239 85 A C 0.646 178.168 177.584 -0.102 0.000 1.061 85 A CA 0.705 52.680 52.037 -0.104 0.000 0.758 85 A CB -0.238 18.703 19.000 -0.099 0.000 0.991 85 A HN 2.177 nan 8.150 nan 0.000 0.502 86 S N 0.184 115.802 115.700 -0.138 0.000 2.588 86 S HA 0.829 5.297 4.470 -0.004 0.000 0.269 86 S C -0.054 174.457 174.600 -0.148 0.000 1.157 86 S CA -0.198 57.935 58.200 -0.111 0.000 0.824 86 S CB 0.871 64.024 63.200 -0.079 0.000 1.126 86 S HN 1.878 nan 8.310 nan 0.000 0.464 87 R N 0.159 120.602 120.500 -0.095 0.000 2.694 87 R HA 0.689 5.026 4.340 -0.004 0.000 0.268 87 R C -2.889 173.362 176.300 -0.082 0.000 1.061 87 R CA -1.174 54.876 56.100 -0.083 0.000 1.133 87 R CB -1.803 28.498 30.300 0.001 0.000 1.020 87 R HN 0.707 nan 8.270 nan 0.000 0.475 88 P HA 0.097 nan 4.420 nan 0.000 0.268 88 P C 0.027 177.359 177.300 0.053 0.000 1.205 88 P CA 0.141 63.233 63.100 -0.014 0.000 0.771 88 P CB 0.890 32.682 31.700 0.153 0.000 0.858 89 T N 0.636 115.222 114.554 0.053 0.000 2.849 89 T HA 0.263 4.610 4.350 -0.004 0.000 0.284 89 T C -1.874 172.883 174.700 0.096 0.000 1.004 89 T CA -1.801 60.334 62.100 0.060 0.000 1.021 89 T CB 0.365 69.257 68.868 0.040 0.000 1.013 89 T HN 0.122 nan 8.240 nan 0.000 0.527 90 P HA -0.057 nan 4.420 nan 0.000 0.216 90 P C 0.857 178.207 177.300 0.084 0.000 1.150 90 P CA 1.013 64.157 63.100 0.075 0.000 0.837 90 P CB -0.017 31.715 31.700 0.052 0.000 0.786 91 D N -0.792 119.655 120.400 0.080 0.000 2.117 91 D HA -0.147 4.490 4.640 -0.004 0.000 0.197 91 D C 1.903 178.277 176.300 0.123 0.000 0.987 91 D CA 1.104 55.154 54.000 0.083 0.000 0.829 91 D CB -0.457 40.384 40.800 0.068 0.000 0.961 91 D HN 0.305 nan 8.370 nan 0.000 0.460 92 E N -0.087 120.213 120.200 0.166 0.000 2.106 92 E HA -0.076 4.271 4.350 -0.004 0.000 0.192 92 E C 2.241 179.039 176.600 0.330 0.000 0.984 92 E CA 0.342 56.919 56.400 0.296 0.000 0.806 92 E CB -0.042 29.849 29.700 0.318 0.000 0.750 92 E HN 0.284 nan 8.360 nan 0.000 0.458 93 L N 1.217 122.589 121.223 0.249 0.000 2.131 93 L HA -0.171 4.167 4.340 -0.004 0.000 0.210 93 L C 2.306 179.218 176.870 0.070 0.000 1.092 93 L CA 0.740 55.674 54.840 0.157 0.000 0.759 93 L CB -0.246 41.894 42.059 0.135 0.000 0.903 93 L HN 0.078 nan 8.230 nan 0.000 0.435 94 E N 0.199 120.448 120.200 0.082 0.000 2.204 94 E HA -0.169 4.179 4.350 -0.004 0.000 0.195 94 E C 2.260 178.891 176.600 0.052 0.000 0.990 94 E CA 1.176 57.613 56.400 0.061 0.000 0.821 94 E CB -0.118 29.620 29.700 0.062 0.000 0.750 94 E HN 0.457 nan 8.360 nan 0.000 0.477 95 A N 0.767 123.620 122.820 0.054 0.000 1.933 95 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 95 A C 2.575 180.132 177.584 -0.044 0.000 1.175 95 A CA 1.356 53.409 52.037 0.027 0.000 0.628 95 A CB -0.516 18.528 19.000 0.074 0.000 0.814 95 A HN 0.146 nan 8.150 nan 0.000 0.444 96 V N 0.025 119.861 119.914 -0.130 0.000 2.307 96 V HA -0.240 3.877 4.120 -0.004 0.000 0.245 96 V C 2.607 178.793 176.094 0.153 0.000 1.045 96 V CA 2.092 64.335 62.300 -0.094 0.000 1.024 96 V CB -0.811 30.880 31.823 -0.220 0.000 0.651 96 V HN 0.527 nan 8.190 nan 0.000 0.449 97 R N 0.380 120.939 120.500 0.098 0.000 2.091 97 R HA -0.233 4.105 4.340 -0.004 0.000 0.238 97 R C 2.373 178.750 176.300 0.127 0.000 1.136 97 R CA 1.847 58.018 56.100 0.119 0.000 0.959 97 R CB -0.382 29.956 30.300 0.064 0.000 0.856 97 R HN 0.442 nan 8.270 nan 0.000 0.437 98 K N 0.194 120.651 120.400 0.096 0.000 2.097 98 K HA -0.203 4.114 4.320 -0.004 0.000 0.205 98 K C 1.958 178.604 176.600 0.077 0.000 1.050 98 K CA 1.205 57.542 56.287 0.083 0.000 0.938 98 K CB -0.330 32.213 32.500 0.072 0.000 0.718 98 K HN 0.094 nan 8.250 nan 0.000 0.442 99 Y N -0.061 120.179 120.300 -0.100 0.000 2.224 99 Y HA -0.093 4.454 4.550 -0.005 0.000 0.289 99 Y C 0.937 176.612 175.900 -0.374 0.000 1.146 99 Y CA 1.537 59.476 58.100 -0.268 0.000 1.182 99 Y CB -0.052 38.155 38.460 -0.421 0.000 0.983 99 Y HN 0.071 nan 8.280 nan 0.000 0.524 100 F N 0.524 120.414 119.950 -0.100 0.000 2.693 100 F HA 0.143 4.667 4.527 -0.005 0.000 0.303 100 F C 0.596 176.348 175.800 -0.080 0.000 1.097 100 F CA 0.056 57.947 58.000 -0.183 0.000 1.330 100 F CB -0.348 38.570 39.000 -0.137 0.000 1.067 100 F HN -0.087 nan 8.300 nan 0.000 0.565 101 Q N 0.873 120.736 119.800 0.105 0.000 2.431 101 Q HA -0.239 4.099 4.340 -0.004 0.000 0.344 101 Q C 0.950 177.054 176.000 0.173 0.000 1.384 101 Q CA 0.102 55.997 55.803 0.155 0.000 0.984 101 Q CB -1.732 27.153 28.738 0.245 0.000 1.204 101 Q HN 0.584 nan 8.270 nan 0.000 0.392 102 L N -0.420 120.880 121.223 0.128 0.000 2.549 102 L HA -0.128 4.209 4.340 -0.004 0.000 0.229 102 L C 1.492 178.389 176.870 0.045 0.000 1.158 102 L CA 0.525 55.413 54.840 0.079 0.000 0.842 102 L CB -0.131 41.955 42.059 0.045 0.000 0.952 102 L HN 0.303 nan 8.230 nan 0.000 0.452 103 D N -0.398 120.033 120.400 0.051 0.000 2.317 103 D HA -0.005 4.632 4.640 -0.004 0.000 0.211 103 D C 0.741 177.037 176.300 -0.006 0.000 0.966 103 D CA 0.495 54.504 54.000 0.017 0.000 0.876 103 D CB 0.294 41.106 40.800 0.019 0.000 0.927 103 D HN 0.030 nan 8.370 nan 0.000 0.519 104 V N 1.649 121.579 119.914 0.026 0.000 2.455 104 V HA 0.078 4.195 4.120 -0.004 0.000 0.273 104 V C 0.522 176.587 176.094 -0.048 0.000 1.045 104 V CA -0.005 62.271 62.300 -0.040 0.000 0.976 104 V CB 1.293 33.115 31.823 -0.003 0.000 0.993 104 V HN -0.051 nan 8.190 nan 0.000 0.475 105 T N 6.926 121.403 114.554 -0.127 0.000 2.739 105 T HA 0.160 4.508 4.350 -0.004 0.000 0.298 105 T C 0.949 175.562 174.700 -0.144 0.000 0.929 105 T CA -0.255 61.772 62.100 -0.122 0.000 1.014 105 T CB 0.919 69.703 68.868 -0.141 0.000 0.914 105 T HN 0.483 nan 8.240 nan 0.000 0.509 106 L N 4.130 125.305 121.223 -0.079 0.000 2.131 106 L HA 0.021 4.358 4.340 -0.004 0.000 0.210 106 L C 2.450 179.244 176.870 -0.126 0.000 1.092 106 L CA 1.660 56.470 54.840 -0.050 0.000 0.759 106 L CB -0.905 41.141 42.059 -0.022 0.000 0.903 106 L HN 0.747 nan 8.230 nan 0.000 0.435 107 A N -1.414 121.311 122.820 -0.158 0.000 1.940 107 A HA -0.226 4.091 4.320 -0.004 0.000 0.219 107 A C 2.150 179.686 177.584 -0.081 0.000 1.176 107 A CA 1.559 53.519 52.037 -0.128 0.000 0.631 107 A CB -0.428 18.499 19.000 -0.123 0.000 0.814 107 A HN 0.545 nan 8.150 nan 0.000 0.446 108 Q N -0.342 119.367 119.800 -0.151 0.000 2.119 108 Q HA -0.053 4.284 4.340 -0.004 0.000 0.201 108 Q C 2.205 178.046 176.000 -0.264 0.000 0.972 108 Q CA 1.173 56.868 55.803 -0.180 0.000 0.847 108 Q CB -0.410 28.184 28.738 -0.239 0.000 0.903 108 Q HN 0.739 nan 8.270 nan 0.000 0.433 109 L N -0.845 120.113 121.223 -0.443 0.000 2.027 109 L HA -0.187 4.150 4.340 -0.004 0.000 0.206 109 L C 2.349 178.639 176.870 -0.966 0.000 1.074 109 L CA 1.121 55.376 54.840 -0.975 0.000 0.745 109 L CB -0.663 40.671 42.059 -1.210 0.000 0.898 109 L HN 0.131 nan 8.230 nan 0.000 0.433 110 Y N -0.295 119.713 120.300 -0.486 0.000 2.165 110 Y HA -0.314 4.234 4.550 -0.004 0.000 0.286 110 Y C 2.833 178.717 175.900 -0.027 0.000 1.155 110 Y CA 1.792 59.883 58.100 -0.016 0.000 1.164 110 Y CB -0.801 37.767 38.460 0.179 0.000 0.978 110 Y HN 0.260 nan 8.280 nan 0.000 0.513 111 H N -1.258 117.827 119.070 0.024 0.000 2.265 111 H HA -0.241 4.313 4.556 -0.003 0.000 0.295 111 H C 2.356 177.660 175.328 -0.040 0.000 1.084 111 H CA 2.529 58.579 56.048 0.003 0.000 1.261 111 H CB -0.557 29.183 29.762 -0.036 0.000 1.360 111 H HN 0.382 nan 8.280 nan 0.000 0.487 112 H N -0.369 118.533 119.070 -0.279 0.000 2.267 112 H HA -0.193 4.361 4.556 -0.003 0.000 0.297 112 H C 1.925 177.119 175.328 -0.222 0.000 1.080 112 H CA 2.388 58.246 56.048 -0.316 0.000 1.278 112 H CB -0.674 28.873 29.762 -0.358 0.000 1.365 112 H HN 0.460 nan 8.280 nan 0.000 0.489 113 W N 0.633 121.618 121.300 -0.524 0.000 2.338 113 W HA -0.030 4.629 4.660 -0.002 0.000 0.304 113 W C 2.828 179.080 176.519 -0.445 0.000 1.212 113 W CA 1.228 58.137 57.345 -0.726 0.000 1.264 113 W CB -1.387 27.211 29.460 -1.437 0.000 1.142 113 W HN 0.461 nan 8.180 nan 0.000 0.512 114 G N 0.027 108.808 108.800 -0.031 0.000 2.442 114 G HA2 -0.240 3.717 3.960 -0.004 0.000 0.219 114 G HA3 -0.240 3.717 3.960 -0.004 0.000 0.219 114 G C 1.691 176.588 174.900 -0.005 0.000 1.141 114 G CA 1.439 46.609 45.100 0.116 0.000 0.763 114 G HN 0.248 nan 8.290 nan 0.000 0.554 115 S N -0.217 115.384 115.700 -0.165 0.000 2.423 115 S HA -0.080 4.387 4.470 -0.004 0.000 0.231 115 S C 2.252 176.804 174.600 -0.080 0.000 1.014 115 S CA 1.337 59.439 58.200 -0.163 0.000 0.965 115 S CB -0.008 63.025 63.200 -0.277 0.000 0.785 115 S HN 0.559 nan 8.310 nan 0.000 0.495 116 V N -1.325 118.533 119.914 -0.094 0.000 3.578 116 V HA 0.414 4.531 4.120 -0.004 0.000 0.290 116 V C -0.255 175.881 176.094 0.071 0.000 1.376 116 V CA -0.053 62.230 62.300 -0.030 0.000 1.083 116 V CB 0.153 31.922 31.823 -0.089 0.000 0.911 116 V HN 0.190 nan 8.190 nan 0.000 0.433 117 D N 0.598 121.083 120.400 0.141 0.000 2.319 117 D HA 0.211 4.848 4.640 -0.004 0.000 0.237 117 D C 1.108 177.572 176.300 0.274 0.000 1.353 117 D CA 0.624 54.791 54.000 0.277 0.000 0.992 117 D CB 1.669 42.765 40.800 0.493 0.000 1.368 117 D HN 0.214 nan 8.370 nan 0.000 0.564 118 S N 2.390 118.206 115.700 0.193 0.000 2.419 118 S HA -0.236 4.232 4.470 -0.004 0.000 0.233 118 S C 1.732 176.422 174.600 0.149 0.000 1.016 118 S CA 1.037 59.324 58.200 0.145 0.000 0.974 118 S CB -0.502 62.758 63.200 0.100 0.000 0.786 118 S HN 0.674 nan 8.310 nan 0.000 0.492 119 H N 0.004 119.140 119.070 0.110 0.000 2.363 119 H HA -0.062 4.492 4.556 -0.004 0.000 0.301 119 H C 1.889 177.283 175.328 0.109 0.000 1.074 119 H CA 1.519 57.586 56.048 0.032 0.000 1.354 119 H CB -0.475 29.188 29.762 -0.165 0.000 1.397 119 H HN 0.554 nan 8.280 nan 0.000 0.516 120 F N 1.831 121.802 119.950 0.035 0.000 2.171 120 F HA -0.207 4.317 4.527 -0.004 0.000 0.300 120 F C 2.951 178.691 175.800 -0.099 0.000 1.090 120 F CA 1.844 59.820 58.000 -0.039 0.000 1.293 120 F CB -0.247 38.799 39.000 0.076 0.000 1.013 120 F HN 0.210 nan 8.300 nan 0.000 0.486 121 Q N 0.318 120.234 119.800 0.194 0.000 2.096 121 Q HA -0.239 4.098 4.340 -0.004 0.000 0.204 121 Q C 2.330 178.318 176.000 -0.019 0.000 0.982 121 Q CA 2.243 58.122 55.803 0.127 0.000 0.850 121 Q CB -0.291 28.522 28.738 0.125 0.000 0.901 121 Q HN 0.638 nan 8.270 nan 0.000 0.422 122 E N -0.393 119.751 120.200 -0.093 0.000 2.051 122 E HA -0.135 4.213 4.350 -0.004 0.000 0.192 122 E C 1.888 178.398 176.600 -0.150 0.000 0.991 122 E CA 1.543 57.877 56.400 -0.110 0.000 0.799 122 E CB -0.951 28.678 29.700 -0.118 0.000 0.748 122 E HN 0.306 nan 8.360 nan 0.000 0.449 123 V N 1.011 120.740 119.914 -0.308 0.000 2.307 123 V HA -0.077 4.040 4.120 -0.004 0.000 0.245 123 V C 2.970 178.979 176.094 -0.142 0.000 1.045 123 V CA 1.656 63.812 62.300 -0.240 0.000 1.024 123 V CB -0.810 30.743 31.823 -0.450 0.000 0.651 123 V HN 0.655 nan 8.190 nan 0.000 0.449 124 A N -0.254 122.357 122.820 -0.349 0.000 2.076 124 A HA -0.256 4.061 4.320 -0.004 0.000 0.220 124 A C 2.317 179.978 177.584 0.128 0.000 1.160 124 A CA 2.386 54.335 52.037 -0.146 0.000 0.653 124 A CB -0.688 18.208 19.000 -0.173 0.000 0.801 124 A HN 0.672 nan 8.150 nan 0.000 0.455 125 Q N -0.039 119.789 119.800 0.046 0.000 2.172 125 Q HA -0.094 4.244 4.340 -0.004 0.000 0.200 125 Q C 1.944 177.937 176.000 -0.012 0.000 0.964 125 Q CA 1.804 57.631 55.803 0.040 0.000 0.855 125 Q CB -0.696 28.049 28.738 0.013 0.000 0.918 125 Q HN 0.846 nan 8.270 nan 0.000 0.444 126 K N -1.852 118.520 120.400 -0.047 0.000 2.354 126 K HA 0.252 4.569 4.320 -0.004 0.000 0.194 126 K C -0.574 175.731 176.600 -0.492 0.000 1.045 126 K CA -0.051 56.084 56.287 -0.253 0.000 1.026 126 K CB 0.692 33.007 32.500 -0.309 0.000 0.866 126 K HN 0.413 nan 8.250 nan 0.000 0.530 127 F N 1.955 121.899 119.950 -0.010 0.000 2.449 127 F HA 0.231 4.755 4.527 -0.005 0.000 0.344 127 F C 0.544 176.420 175.800 0.126 0.000 1.180 127 F CA -0.714 57.295 58.000 0.015 0.000 1.209 127 F CB 0.642 39.620 39.000 -0.038 0.000 1.440 127 F HN -0.122 nan 8.300 nan 0.000 0.526 128 Q N 0.074 119.963 119.800 0.150 0.000 2.256 128 Q HA 0.590 4.927 4.340 -0.004 0.000 0.232 128 Q C 1.208 177.213 176.000 0.007 0.000 0.965 128 Q CA -0.330 55.505 55.803 0.053 0.000 0.908 128 Q CB 0.857 29.548 28.738 -0.078 0.000 1.209 128 Q HN 1.243 nan 8.270 nan 0.000 0.489 129 G N -1.195 107.523 108.800 -0.137 0.000 2.153 129 G HA2 -0.155 3.802 3.960 -0.004 0.000 0.252 129 G HA3 -0.155 3.802 3.960 -0.004 0.000 0.252 129 G C 0.162 175.082 174.900 0.033 0.000 0.994 129 G CA 0.287 45.341 45.100 -0.078 0.000 0.698 129 G HN 1.488 nan 8.290 nan 0.000 0.521 130 V N 2.299 122.325 119.914 0.185 0.000 2.356 130 V HA 0.482 4.600 4.120 -0.004 0.000 0.258 130 V C 1.025 177.238 176.094 0.198 0.000 1.065 130 V CA 0.286 62.683 62.300 0.161 0.000 0.935 130 V CB 0.158 32.086 31.823 0.175 0.000 1.061 130 V HN 0.725 nan 8.190 nan 0.000 0.484 131 R N 4.304 124.848 120.500 0.074 0.000 2.944 131 R HA 0.865 5.203 4.340 -0.004 0.000 0.233 131 R C -1.135 175.011 176.300 -0.256 0.000 1.346 131 R CA -1.047 55.082 56.100 0.048 0.000 1.082 131 R CB 1.203 31.565 30.300 0.103 0.000 1.434 131 R HN 0.388 nan 8.270 nan 0.000 0.510 132 L N 1.145 121.956 121.223 -0.687 0.000 2.317 132 L HA 0.426 4.764 4.340 -0.004 0.000 0.281 132 L C -0.946 175.523 176.870 -0.669 0.000 1.024 132 L CA -0.695 53.606 54.840 -0.899 0.000 0.810 132 L CB 1.623 42.643 42.059 -1.732 0.000 1.240 132 L HN 0.524 nan 8.230 nan 0.000 0.427 133 L N 4.411 125.288 121.223 -0.577 0.000 2.395 133 L HA 0.623 4.960 4.340 -0.004 0.000 0.269 133 L C 0.661 177.217 176.870 -0.522 0.000 1.133 133 L CA -0.502 53.920 54.840 -0.697 0.000 0.812 133 L CB 0.532 42.072 42.059 -0.864 0.000 1.125 133 L HN 0.712 nan 8.230 nan 0.000 0.452 134 R N 2.919 123.137 120.500 -0.470 0.000 2.233 134 R HA 0.455 4.792 4.340 -0.004 0.000 0.334 134 R C -0.396 175.831 176.300 -0.122 0.000 1.037 134 R CA -0.573 55.401 56.100 -0.210 0.000 0.920 134 R CB 0.089 30.336 30.300 -0.087 0.000 1.137 134 R HN 0.740 nan 8.270 nan 0.000 0.492 135 Q N 0.484 120.243 119.800 -0.069 0.000 2.180 135 Q HA 0.301 4.639 4.340 -0.004 0.000 0.241 135 Q C -0.841 175.184 176.000 0.043 0.000 0.970 135 Q CA -0.942 54.892 55.803 0.051 0.000 0.919 135 Q CB 1.472 30.241 28.738 0.053 0.000 1.222 135 Q HN 0.794 nan 8.270 nan 0.000 0.482 136 D N 0.175 120.606 120.400 0.051 0.000 2.351 136 D HA 0.066 4.703 4.640 -0.004 0.000 0.251 136 D C -1.866 174.426 176.300 -0.014 0.000 1.137 136 D CA -1.530 52.481 54.000 0.018 0.000 0.879 136 D CB 1.106 41.912 40.800 0.011 0.000 1.181 136 D HN 0.108 nan 8.370 nan 0.000 0.448 137 P HA -0.186 nan 4.420 nan 0.000 0.215 137 P C 1.340 178.641 177.300 0.001 0.000 1.157 137 P CA 0.797 63.891 63.100 -0.010 0.000 0.874 137 P CB 0.133 31.828 31.700 -0.008 0.000 0.790 138 I N -0.341 120.251 120.570 0.036 0.000 2.179 138 I HA -0.206 3.961 4.170 -0.004 0.000 0.242 138 I C 2.405 178.492 176.117 -0.049 0.000 1.088 138 I CA 1.666 63.046 61.300 0.134 0.000 1.357 138 I CB -1.518 36.604 38.000 0.205 0.000 1.051 138 I HN 0.127 nan 8.210 nan 0.000 0.409 139 E N 0.124 120.046 120.200 -0.463 0.000 2.077 139 E HA -0.270 4.077 4.350 -0.004 0.000 0.193 139 E C 2.513 178.811 176.600 -0.503 0.000 0.989 139 E CA 1.733 57.368 56.400 -1.276 0.000 0.800 139 E CB -0.091 29.045 29.700 -0.940 0.000 0.746 139 E HN 0.476 nan 8.360 nan 0.000 0.452 140 C N 0.256 119.462 119.300 -0.157 0.000 2.429 140 C HA -0.098 4.359 4.460 -0.004 0.000 0.277 140 C C 2.641 177.725 174.990 0.156 0.000 1.262 140 C CA 0.895 59.966 59.018 0.088 0.000 1.733 140 C CB -1.160 26.652 27.740 0.120 0.000 2.010 140 C HN 0.640 nan 8.230 nan 0.000 0.483 141 L N 0.182 121.413 121.223 0.013 0.000 1.994 141 L HA -0.009 4.329 4.340 -0.004 0.000 0.208 141 L C 1.979 178.735 176.870 -0.191 0.000 1.071 141 L CA 2.328 57.097 54.840 -0.117 0.000 0.745 141 L CB -1.248 40.639 42.059 -0.286 0.000 0.892 141 L HN 0.347 nan 8.230 nan 0.000 0.431 142 F N -0.790 119.229 119.950 0.114 0.000 2.367 142 F HA -0.032 4.492 4.527 -0.004 0.000 0.298 142 F C 2.507 178.395 175.800 0.147 0.000 1.094 142 F CA 1.078 59.188 58.000 0.182 0.000 1.409 142 F CB -0.645 38.551 39.000 0.326 0.000 1.064 142 F HN 0.030 nan 8.300 nan 0.000 0.528 143 S N -0.188 115.637 115.700 0.208 0.000 2.355 143 S HA -0.134 4.334 4.470 -0.004 0.000 0.222 143 S C 1.777 176.244 174.600 -0.222 0.000 1.031 143 S CA 1.143 59.335 58.200 -0.014 0.000 0.993 143 S CB -0.553 62.610 63.200 -0.061 0.000 0.859 143 S HN 0.282 nan 8.310 nan 0.000 0.453 144 F N 1.109 121.096 119.950 0.063 0.000 2.502 144 F HA 0.182 4.706 4.527 -0.004 0.000 0.298 144 F C 1.873 177.678 175.800 0.010 0.000 1.111 144 F CA 0.358 58.382 58.000 0.041 0.000 1.445 144 F CB -0.271 38.752 39.000 0.038 0.000 1.081 144 F HN 0.153 nan 8.300 nan 0.000 0.558 145 I N -1.228 119.420 120.570 0.130 0.000 2.394 145 I HA -0.298 3.870 4.170 -0.004 0.000 0.251 145 I C 1.858 178.050 176.117 0.124 0.000 1.136 145 I CA 0.783 62.148 61.300 0.109 0.000 1.425 145 I CB -0.337 37.706 38.000 0.072 0.000 1.079 145 I HN 0.211 nan 8.210 nan 0.000 0.425 146 C N 0.235 119.561 119.300 0.044 0.000 2.500 146 C HA -0.030 4.427 4.460 -0.004 0.000 0.273 146 C C 2.963 177.896 174.990 -0.095 0.000 1.428 146 C CA 0.962 59.955 59.018 -0.042 0.000 1.766 146 C CB -1.140 26.532 27.740 -0.114 0.000 1.817 146 C HN 0.612 nan 8.230 nan 0.000 0.543 147 S N 1.007 116.670 115.700 -0.062 0.000 2.496 147 S HA -0.021 4.446 4.470 -0.004 0.000 0.224 147 S C 0.871 175.543 174.600 0.120 0.000 0.996 147 S CA 0.484 58.681 58.200 -0.005 0.000 0.927 147 S CB -0.559 62.708 63.200 0.111 0.000 0.774 147 S HN 0.654 nan 8.310 nan 0.000 0.524 148 S N 2.355 118.143 115.700 0.147 0.000 2.537 148 S HA 0.184 4.652 4.470 -0.004 0.000 0.286 148 S C 0.378 175.084 174.600 0.177 0.000 1.299 148 S CA -0.147 58.162 58.200 0.182 0.000 1.067 148 S CB -0.369 62.960 63.200 0.215 0.000 0.864 148 S HN 0.662 nan 8.310 nan 0.000 0.494 149 N N 1.653 120.457 118.700 0.173 0.000 2.725 149 N HA -0.244 4.494 4.740 -0.004 0.000 0.251 149 N C -0.794 174.791 175.510 0.125 0.000 1.031 149 N CA 0.447 53.594 53.050 0.161 0.000 0.720 149 N CB -0.890 37.732 38.487 0.226 0.000 0.930 149 N HN 0.804 nan 8.380 nan 0.000 0.543 150 N N 0.204 118.973 118.700 0.115 0.000 2.853 150 N HA 0.359 5.096 4.740 -0.004 0.000 0.258 150 N C -1.586 173.996 175.510 0.121 0.000 1.444 150 N CA -0.523 52.576 53.050 0.082 0.000 0.837 150 N CB 1.354 39.858 38.487 0.029 0.000 1.489 150 N HN 0.442 nan 8.380 nan 0.000 0.529 151 N N -0.511 118.254 118.700 0.108 0.000 2.370 151 N HA 0.414 5.151 4.740 -0.004 0.000 0.303 151 N C 0.964 176.578 175.510 0.174 0.000 1.103 151 N CA -0.637 52.505 53.050 0.154 0.000 0.848 151 N CB 1.487 40.049 38.487 0.126 0.000 1.235 151 N HN 0.532 nan 8.380 nan 0.000 0.496 152 I N 0.325 121.051 120.570 0.259 0.000 2.248 152 I HA -0.343 3.825 4.170 -0.004 0.000 0.248 152 I C 2.326 178.605 176.117 0.269 0.000 1.107 152 I CA 1.808 63.319 61.300 0.353 0.000 1.373 152 I CB -0.487 37.728 38.000 0.359 0.000 1.055 152 I HN 0.833 nan 8.210 nan 0.000 0.418 153 A N 0.499 123.431 122.820 0.187 0.000 1.858 153 A HA -0.227 4.091 4.320 -0.004 0.000 0.216 153 A C 2.498 180.146 177.584 0.106 0.000 1.190 153 A CA 1.512 53.636 52.037 0.146 0.000 0.617 153 A CB -0.566 18.502 19.000 0.113 0.000 0.827 153 A HN 0.263 nan 8.150 nan 0.000 0.443 154 R N -0.339 120.206 120.500 0.074 0.000 2.066 154 R HA -0.066 4.272 4.340 -0.004 0.000 0.232 154 R C 2.070 178.361 176.300 -0.015 0.000 1.131 154 R CA 1.603 57.720 56.100 0.027 0.000 0.955 154 R CB -0.580 29.729 30.300 0.015 0.000 0.851 154 R HN 0.631 nan 8.270 nan 0.000 0.432 155 I N 0.216 120.758 120.570 -0.046 0.000 2.151 155 I HA -0.317 3.850 4.170 -0.004 0.000 0.243 155 I C 2.202 178.204 176.117 -0.191 0.000 1.080 155 I CA 1.794 62.958 61.300 -0.227 0.000 1.339 155 I CB -0.606 37.100 38.000 -0.490 0.000 1.039 155 I HN 0.171 nan 8.210 nan 0.000 0.409 156 T N 0.512 115.084 114.554 0.029 0.000 2.720 156 T HA -0.165 4.182 4.350 -0.004 0.000 0.268 156 T C 1.921 176.660 174.700 0.065 0.000 1.037 156 T CA 1.617 63.810 62.100 0.155 0.000 1.144 156 T CB -0.814 68.208 68.868 0.258 0.000 0.864 156 T HN 0.630 nan 8.240 nan 0.000 0.444 157 G N 0.956 109.776 108.800 0.033 0.000 2.404 157 G HA2 -0.168 3.789 3.960 -0.004 0.000 0.215 157 G HA3 -0.168 3.789 3.960 -0.004 0.000 0.215 157 G C 1.575 176.460 174.900 -0.025 0.000 1.174 157 G CA 0.702 45.807 45.100 0.007 0.000 0.780 157 G HN 0.400 nan 8.290 nan 0.000 0.537 158 M N 0.009 119.580 119.600 -0.048 0.000 2.080 158 M HA -0.096 4.382 4.480 -0.004 0.000 0.260 158 M C 2.671 178.931 176.300 -0.066 0.000 1.068 158 M CA 1.108 56.368 55.300 -0.067 0.000 1.109 158 M CB -0.391 32.153 32.600 -0.093 0.000 1.342 158 M HN 0.102 nan 8.290 nan 0.000 0.405 159 V N 0.161 120.038 119.914 -0.063 0.000 2.407 159 V HA -0.248 3.870 4.120 -0.004 0.000 0.248 159 V C 2.062 178.139 176.094 -0.028 0.000 1.055 159 V CA 1.833 64.120 62.300 -0.021 0.000 1.049 159 V CB -0.677 31.168 31.823 0.036 0.000 0.662 159 V HN 0.478 nan 8.190 nan 0.000 0.455 160 E N -0.237 119.951 120.200 -0.020 0.000 2.072 160 E HA -0.173 4.174 4.350 -0.004 0.000 0.191 160 E C 2.506 179.044 176.600 -0.104 0.000 0.985 160 E CA 0.990 57.364 56.400 -0.042 0.000 0.801 160 E CB -0.117 29.569 29.700 -0.023 0.000 0.750 160 E HN 0.528 nan 8.360 nan 0.000 0.452 161 R N 0.433 120.874 120.500 -0.097 0.000 2.115 161 R HA -0.072 4.266 4.340 -0.004 0.000 0.230 161 R C 2.557 178.761 176.300 -0.160 0.000 1.111 161 R CA 0.599 56.624 56.100 -0.126 0.000 0.976 161 R CB -0.301 29.949 30.300 -0.085 0.000 0.870 161 R HN 0.201 nan 8.270 nan 0.000 0.445 162 L N 0.217 121.362 121.223 -0.131 0.000 2.093 162 L HA -0.188 4.149 4.340 -0.004 0.000 0.208 162 L C 2.041 178.795 176.870 -0.194 0.000 1.085 162 L CA 1.439 56.206 54.840 -0.122 0.000 0.755 162 L CB -0.140 41.834 42.059 -0.141 0.000 0.904 162 L HN 0.205 nan 8.230 nan 0.000 0.435 163 C N -0.346 118.796 119.300 -0.263 0.000 2.457 163 C HA -0.083 4.374 4.460 -0.004 0.000 0.278 163 C C 3.245 177.999 174.990 -0.392 0.000 1.309 163 C CA 1.050 59.891 59.018 -0.295 0.000 1.735 163 C CB -1.019 26.608 27.740 -0.189 0.000 1.992 163 C HN 0.718 nan 8.230 nan 0.000 0.493 164 Q N 0.418 119.916 119.800 -0.503 0.000 2.084 164 Q HA -0.017 4.321 4.340 -0.004 0.000 0.202 164 Q C 2.210 177.765 176.000 -0.742 0.000 0.978 164 Q CA 2.095 57.337 55.803 -0.936 0.000 0.844 164 Q CB -0.901 27.524 28.738 -0.520 0.000 0.898 164 Q HN 0.763 nan 8.270 nan 0.000 0.426 165 A N -1.149 121.346 122.820 -0.541 0.000 1.929 165 A HA 0.281 4.599 4.320 -0.004 0.000 0.216 165 A C 1.634 178.649 177.584 -0.947 0.000 1.176 165 A CA 1.415 53.013 52.037 -0.732 0.000 0.628 165 A CB -0.047 18.403 19.000 -0.915 0.000 0.816 165 A HN 0.640 nan 8.150 nan 0.000 0.444 166 F N -1.146 118.617 119.950 -0.312 0.000 2.746 166 F HA 0.358 4.882 4.527 -0.004 0.000 0.320 166 F C 1.234 176.923 175.800 -0.186 0.000 1.097 166 F CA -0.158 57.701 58.000 -0.234 0.000 1.195 166 F CB 0.391 39.234 39.000 -0.262 0.000 1.056 166 F HN 0.216 nan 8.300 nan 0.000 0.562 167 G N 0.491 109.250 108.800 -0.068 0.000 2.434 167 G HA2 0.546 4.503 3.960 -0.004 0.000 0.330 167 G HA3 0.546 4.503 3.960 -0.004 0.000 0.330 167 G C -2.844 172.140 174.900 0.141 0.000 1.155 167 G CA -1.763 43.341 45.100 0.007 0.000 0.917 167 G HN -0.249 nan 8.290 nan 0.000 0.493 168 P HA 0.128 nan 4.420 nan 0.000 0.268 168 P C -0.108 177.225 177.300 0.055 0.000 1.204 168 P CA -0.181 62.972 63.100 0.088 0.000 0.768 168 P CB 0.565 32.297 31.700 0.053 0.000 0.842 169 R N 4.113 124.581 120.500 -0.054 0.000 2.347 169 R HA 0.205 4.542 4.340 -0.004 0.000 0.304 169 R C 0.230 176.395 176.300 -0.225 0.000 1.072 169 R CA -0.106 55.772 56.100 -0.369 0.000 0.980 169 R CB -0.050 30.102 30.300 -0.248 0.000 0.986 169 R HN 0.479 nan 8.270 nan 0.000 0.448 170 L N 4.470 125.546 121.223 -0.244 0.000 2.597 170 L HA 0.352 4.690 4.340 -0.004 0.000 0.188 170 L C 0.511 177.316 176.870 -0.107 0.000 1.333 170 L CA -0.337 54.433 54.840 -0.116 0.000 1.543 170 L CB -0.282 41.744 42.059 -0.056 0.000 1.504 170 L HN 0.623 nan 8.230 nan 0.000 0.813 171 I N -2.927 117.596 120.570 -0.079 0.000 3.145 171 I HA 0.457 4.625 4.170 -0.004 0.000 0.313 171 I C -0.636 175.457 176.117 -0.039 0.000 1.122 171 I CA -0.636 60.617 61.300 -0.079 0.000 0.987 171 I CB 1.683 39.623 38.000 -0.100 0.000 1.236 171 I HN 0.213 nan 8.210 nan 0.000 0.453 172 Q N 2.321 122.081 119.800 -0.067 0.000 2.333 172 Q HA 0.705 5.043 4.340 -0.004 0.000 0.267 172 Q C -2.021 173.909 176.000 -0.116 0.000 1.012 172 Q CA -0.720 55.047 55.803 -0.059 0.000 0.824 172 Q CB 1.839 30.538 28.738 -0.065 0.000 1.290 172 Q HN 0.819 nan 8.270 nan 0.000 0.449 173 L N 4.728 125.864 121.223 -0.145 0.000 2.349 173 L HA 0.395 4.732 4.340 -0.004 0.000 0.278 173 L C -0.141 176.615 176.870 -0.189 0.000 0.996 173 L CA -0.658 53.985 54.840 -0.328 0.000 0.825 173 L CB 1.531 43.085 42.059 -0.842 0.000 1.243 173 L HN 0.886 nan 8.230 nan 0.000 0.412 174 D N 1.829 122.175 120.400 -0.090 0.000 3.798 174 D HA -0.267 4.371 4.640 -0.004 0.000 0.150 174 D C 0.339 176.639 176.300 0.000 0.000 0.953 174 D CA 2.098 56.102 54.000 0.006 0.000 1.089 174 D CB -0.235 40.631 40.800 0.110 0.000 0.535 174 D HN 0.922 nan 8.370 nan 0.000 0.563 175 D N 0.745 121.160 120.400 0.025 0.000 2.388 175 D HA 0.238 4.875 4.640 -0.004 0.000 0.221 175 D C 0.143 176.431 176.300 -0.020 0.000 1.133 175 D CA -0.028 53.971 54.000 -0.001 0.000 0.831 175 D CB 0.020 40.822 40.800 0.002 0.000 0.962 175 D HN 0.140 nan 8.370 nan 0.000 0.502 176 V N 0.735 120.636 119.914 -0.021 0.000 2.370 176 V HA 0.354 4.472 4.120 -0.004 0.000 0.283 176 V C 0.199 176.176 176.094 -0.195 0.000 1.023 176 V CA -0.509 61.718 62.300 -0.123 0.000 0.857 176 V CB 1.543 33.299 31.823 -0.111 0.000 0.985 176 V HN 0.030 nan 8.190 nan 0.000 0.443 177 T N 5.372 119.804 114.554 -0.203 0.000 2.743 177 T HA 0.508 4.856 4.350 -0.004 0.000 0.292 177 T C -0.563 173.997 174.700 -0.233 0.000 0.972 177 T CA -0.088 61.919 62.100 -0.155 0.000 0.967 177 T CB 0.133 68.962 68.868 -0.066 0.000 0.926 177 T HN 0.400 nan 8.240 nan 0.000 0.459 178 Y N 2.934 123.159 120.300 -0.125 0.000 2.309 178 Y HA 0.299 4.846 4.550 -0.004 0.000 0.327 178 Y C 1.300 177.072 175.900 -0.214 0.000 1.172 178 Y CA -0.284 57.761 58.100 -0.093 0.000 1.280 178 Y CB 0.652 39.045 38.460 -0.112 0.000 1.234 178 Y HN 0.552 nan 8.280 nan 0.000 0.512 179 H N 0.771 119.871 119.070 0.051 0.000 2.690 179 H HA 0.385 4.939 4.556 -0.004 0.000 0.368 179 H C 0.130 175.481 175.328 0.039 0.000 1.150 179 H CA -0.822 55.233 56.048 0.013 0.000 1.174 179 H CB 1.964 31.695 29.762 -0.052 0.000 1.684 179 H HN 0.896 nan 8.280 nan 0.000 0.538 180 G N 0.972 109.855 108.800 0.139 0.000 2.599 180 G HA2 0.192 4.149 3.960 -0.004 0.000 0.264 180 G HA3 0.192 4.149 3.960 -0.004 0.000 0.264 180 G C -0.607 174.379 174.900 0.144 0.000 1.200 180 G CA -0.379 44.804 45.100 0.138 0.000 0.896 180 G HN 0.406 nan 8.290 nan 0.000 0.536 181 F N 1.012 121.004 119.950 0.069 0.000 2.471 181 F HA 0.378 4.903 4.527 -0.004 0.000 0.353 181 F C -1.468 174.358 175.800 0.044 0.000 1.113 181 F CA -1.467 56.569 58.000 0.060 0.000 1.262 181 F CB 0.944 39.987 39.000 0.071 0.000 1.146 181 F HN 0.168 nan 8.300 nan 0.000 0.578 182 P HA 0.056 nan 4.420 nan 0.000 0.268 182 P C -1.068 176.255 177.300 0.038 0.000 1.208 182 P CA -0.127 62.883 63.100 -0.151 0.000 0.777 182 P CB 0.552 32.058 31.700 -0.323 0.000 0.875 183 S N 1.819 117.532 115.700 0.022 0.000 2.669 183 S HA 0.195 4.662 4.470 -0.004 0.000 0.270 183 S C 1.033 175.619 174.600 -0.023 0.000 1.225 183 S CA -0.519 57.710 58.200 0.049 0.000 0.991 183 S CB 0.230 63.460 63.200 0.050 0.000 0.987 183 S HN 0.191 nan 8.310 nan 0.000 0.552 184 L N 1.028 122.264 121.223 0.021 0.000 2.017 184 L HA -0.030 4.308 4.340 -0.004 0.000 0.208 184 L C 2.718 179.570 176.870 -0.031 0.000 1.073 184 L CA 1.897 56.738 54.840 0.002 0.000 0.745 184 L CB -1.612 40.503 42.059 0.093 0.000 0.894 184 L HN 0.784 nan 8.230 nan 0.000 0.432 185 Q N -0.860 118.940 119.800 -0.000 0.000 2.112 185 Q HA -0.167 4.171 4.340 -0.004 0.000 0.206 185 Q C 2.291 178.274 176.000 -0.028 0.000 0.987 185 Q CA 2.062 57.864 55.803 -0.003 0.000 0.858 185 Q CB -0.607 28.142 28.738 0.017 0.000 0.905 185 Q HN 0.583 nan 8.270 nan 0.000 0.420 186 A N -0.044 122.753 122.820 -0.037 0.000 1.897 186 A HA -0.091 4.227 4.320 -0.004 0.000 0.215 186 A C 1.987 179.455 177.584 -0.193 0.000 1.181 186 A CA 1.029 53.045 52.037 -0.036 0.000 0.620 186 A CB -0.598 18.419 19.000 0.029 0.000 0.821 186 A HN 0.350 nan 8.150 nan 0.000 0.443 187 L N -0.887 120.157 121.223 -0.299 0.000 2.275 187 L HA -0.105 4.232 4.340 -0.004 0.000 0.215 187 L C 2.605 179.294 176.870 -0.302 0.000 1.119 187 L CA 0.818 55.377 54.840 -0.469 0.000 0.790 187 L CB -0.341 41.355 42.059 -0.606 0.000 0.919 187 L HN 0.433 nan 8.230 nan 0.000 0.443 188 A N 0.081 122.801 122.820 -0.168 0.000 2.251 188 A HA 0.278 4.595 4.320 -0.004 0.000 0.209 188 A C 1.337 178.882 177.584 -0.065 0.000 1.187 188 A CA 0.348 52.335 52.037 -0.083 0.000 0.823 188 A CB -0.656 18.325 19.000 -0.031 0.000 0.846 188 A HN 0.315 nan 8.150 nan 0.000 0.486 189 G N 0.854 109.604 108.800 -0.083 0.000 2.684 189 G HA2 0.404 4.361 3.960 -0.004 0.000 0.255 189 G HA3 0.404 4.361 3.960 -0.004 0.000 0.255 189 G C -2.336 172.559 174.900 -0.009 0.000 1.219 189 G CA -0.914 44.172 45.100 -0.024 0.000 0.901 189 G HN 0.237 nan 8.290 nan 0.000 0.548 190 P HA 0.178 nan 4.420 nan 0.000 0.276 190 P C -0.349 176.985 177.300 0.057 0.000 1.230 190 P CA 0.127 63.246 63.100 0.032 0.000 0.776 190 P CB 0.907 32.627 31.700 0.032 0.000 0.888 191 E N -0.089 120.138 120.200 0.045 0.000 2.971 191 E HA -0.163 4.185 4.350 -0.004 0.000 0.278 191 E C 0.897 177.564 176.600 0.111 0.000 1.009 191 E CA 0.099 56.538 56.400 0.066 0.000 0.862 191 E CB -1.989 27.752 29.700 0.068 0.000 1.436 191 E HN 0.206 nan 8.360 nan 0.000 0.434 192 V N 0.357 120.300 119.914 0.049 0.000 2.358 192 V HA -0.275 3.842 4.120 -0.004 0.000 0.246 192 V C 2.470 178.565 176.094 0.002 0.000 1.047 192 V CA 2.463 64.746 62.300 -0.030 0.000 1.035 192 V CB -0.355 31.268 31.823 -0.332 0.000 0.658 192 V HN 0.366 nan 8.190 nan 0.000 0.452 193 E N 0.463 120.660 120.200 -0.006 0.000 2.038 193 E HA -0.272 4.075 4.350 -0.004 0.000 0.195 193 E C 2.260 178.889 176.600 0.048 0.000 1.000 193 E CA 1.618 58.022 56.400 0.007 0.000 0.803 193 E CB -0.268 29.437 29.700 0.007 0.000 0.750 193 E HN 0.544 nan 8.360 nan 0.000 0.448 194 A N 0.968 123.826 122.820 0.064 0.000 1.940 194 A HA -0.249 4.069 4.320 -0.004 0.000 0.219 194 A C 2.150 179.805 177.584 0.118 0.000 1.176 194 A CA 1.875 53.951 52.037 0.065 0.000 0.631 194 A CB -0.924 18.103 19.000 0.044 0.000 0.814 194 A HN 0.458 nan 8.150 nan 0.000 0.446 195 H N 0.217 119.326 119.070 0.065 0.000 2.326 195 H HA -0.002 4.552 4.556 -0.004 0.000 0.301 195 H C 1.901 177.279 175.328 0.085 0.000 1.081 195 H CA 1.842 57.949 56.048 0.099 0.000 1.334 195 H CB -0.419 29.489 29.762 0.244 0.000 1.385 195 H HN 0.411 nan 8.280 nan 0.000 0.504 196 L N 0.003 121.358 121.223 0.219 0.000 2.083 196 L HA -0.171 4.166 4.340 -0.004 0.000 0.209 196 L C 2.906 179.807 176.870 0.051 0.000 1.083 196 L CA 1.185 56.077 54.840 0.086 0.000 0.752 196 L CB -0.323 41.736 42.059 0.001 0.000 0.899 196 L HN 0.194 nan 8.230 nan 0.000 0.433 197 R N 0.182 120.711 120.500 0.048 0.000 2.081 197 R HA -0.142 4.195 4.340 -0.004 0.000 0.235 197 R C 2.251 178.566 176.300 0.026 0.000 1.131 197 R CA 1.145 57.255 56.100 0.016 0.000 0.960 197 R CB -0.167 30.141 30.300 0.012 0.000 0.856 197 R HN 0.304 nan 8.270 nan 0.000 0.436 198 K N 0.501 120.935 120.400 0.056 0.000 2.283 198 K HA -0.042 4.275 4.320 -0.004 0.000 0.202 198 K C 1.538 178.168 176.600 0.049 0.000 1.048 198 K CA 0.742 57.055 56.287 0.043 0.000 0.948 198 K CB 0.110 32.632 32.500 0.036 0.000 0.742 198 K HN 0.203 nan 8.250 nan 0.000 0.458 199 L N -0.099 121.164 121.223 0.068 0.000 2.611 199 L HA 0.105 4.443 4.340 -0.004 0.000 0.229 199 L C 0.802 177.670 176.870 -0.004 0.000 1.137 199 L CA 0.107 54.968 54.840 0.034 0.000 0.901 199 L CB 0.098 42.175 42.059 0.030 0.000 1.098 199 L HN 0.339 nan 8.230 nan 0.000 0.456 200 G N 0.282 109.077 108.800 -0.008 0.000 2.160 200 G HA2 -0.257 3.700 3.960 -0.004 0.000 0.244 200 G HA3 -0.257 3.700 3.960 -0.004 0.000 0.244 200 G C 0.655 175.518 174.900 -0.061 0.000 1.022 200 G CA -0.029 45.053 45.100 -0.030 0.000 0.741 200 G HN 0.291 nan 8.290 nan 0.000 0.508 201 L N 0.021 121.201 121.223 -0.071 0.000 2.591 201 L HA 0.280 4.618 4.340 -0.004 0.000 0.228 201 L C 2.082 178.831 176.870 -0.202 0.000 1.133 201 L CA 0.859 55.627 54.840 -0.119 0.000 0.880 201 L CB -1.211 40.790 42.059 -0.096 0.000 1.033 201 L HN 1.047 nan 8.230 nan 0.000 0.450 202 G N 1.198 109.901 108.800 -0.162 0.000 2.575 202 G HA2 -0.414 3.543 3.960 -0.004 0.000 0.267 202 G HA3 -0.414 3.543 3.960 -0.004 0.000 0.267 202 G C 0.459 175.221 174.900 -0.231 0.000 1.264 202 G CA 0.646 45.625 45.100 -0.202 0.000 0.935 202 G HN 0.441 nan 8.290 nan 0.000 0.568 203 Y N 0.071 120.285 120.300 -0.143 0.000 2.483 203 Y HA 0.077 4.624 4.550 -0.004 0.000 0.291 203 Y C 2.709 178.326 175.900 -0.472 0.000 1.143 203 Y CA 1.597 59.537 58.100 -0.267 0.000 1.289 203 Y CB -0.522 37.776 38.460 -0.269 0.000 0.983 203 Y HN 0.452 nan 8.280 nan 0.000 0.556 204 R N 0.843 120.999 120.500 -0.575 0.000 2.237 204 R HA 0.006 4.343 4.340 -0.004 0.000 0.219 204 R C 2.465 178.683 176.300 -0.137 0.000 1.080 204 R CA 0.695 56.588 56.100 -0.345 0.000 0.995 204 R CB -0.364 29.818 30.300 -0.196 0.000 0.875 204 R HN 0.536 nan 8.270 nan 0.000 0.462 205 A N 1.560 124.295 122.820 -0.142 0.000 1.908 205 A HA -0.229 4.088 4.320 -0.004 0.000 0.218 205 A C 2.144 179.714 177.584 -0.022 0.000 1.181 205 A CA 1.480 53.481 52.037 -0.061 0.000 0.627 205 A CB -0.461 18.507 19.000 -0.052 0.000 0.818 205 A HN 0.258 nan 8.150 nan 0.000 0.445 206 R N -1.920 118.546 120.500 -0.055 0.000 2.075 206 R HA -0.155 4.182 4.340 -0.004 0.000 0.232 206 R C 1.881 178.275 176.300 0.156 0.000 1.126 206 R CA 1.629 57.737 56.100 0.014 0.000 0.963 206 R CB -0.396 29.892 30.300 -0.021 0.000 0.858 206 R HN 0.540 nan 8.270 nan 0.000 0.435 207 Y N 0.222 120.580 120.300 0.097 0.000 2.165 207 Y HA -0.176 4.372 4.550 -0.004 0.000 0.286 207 Y C 2.378 178.361 175.900 0.139 0.000 1.155 207 Y CA 0.701 58.864 58.100 0.105 0.000 1.164 207 Y CB -0.868 37.660 38.460 0.112 0.000 0.978 207 Y HN -0.109 nan 8.280 nan 0.000 0.513 208 V N -1.065 119.039 119.914 0.317 0.000 2.270 208 V HA -0.269 3.849 4.120 -0.004 0.000 0.245 208 V C 2.574 178.808 176.094 0.234 0.000 1.043 208 V CA 1.995 64.507 62.300 0.353 0.000 1.014 208 V CB -1.096 30.835 31.823 0.179 0.000 0.645 208 V HN 0.402 nan 8.190 nan 0.000 0.447 209 S N -0.070 115.684 115.700 0.089 0.000 2.348 209 S HA -0.211 4.257 4.470 -0.004 0.000 0.221 209 S C 2.181 176.833 174.600 0.087 0.000 1.033 209 S CA 1.786 60.001 58.200 0.024 0.000 1.010 209 S CB -0.480 62.716 63.200 -0.006 0.000 0.891 209 S HN 0.609 nan 8.310 nan 0.000 0.442 210 A N 0.448 123.341 122.820 0.122 0.000 1.917 210 A HA -0.071 4.247 4.320 -0.004 0.000 0.219 210 A C 2.453 180.112 177.584 0.124 0.000 1.182 210 A CA 2.284 54.391 52.037 0.116 0.000 0.633 210 A CB -1.198 17.887 19.000 0.141 0.000 0.819 210 A HN 0.563 nan 8.150 nan 0.000 0.448 211 S N -0.915 114.897 115.700 0.187 0.000 2.406 211 S HA 0.113 4.580 4.470 -0.004 0.000 0.228 211 S C 2.219 176.980 174.600 0.268 0.000 1.020 211 S CA 0.894 59.202 58.200 0.178 0.000 0.965 211 S CB -0.304 62.966 63.200 0.115 0.000 0.798 211 S HN 0.774 nan 8.310 nan 0.000 0.488 212 A N 1.933 124.958 122.820 0.342 0.000 1.898 212 A HA -0.082 4.236 4.320 -0.004 0.000 0.216 212 A C 2.123 179.783 177.584 0.127 0.000 1.181 212 A CA 1.152 53.348 52.037 0.266 0.000 0.620 212 A CB -0.393 18.633 19.000 0.043 0.000 0.819 212 A HN 0.423 nan 8.150 nan 0.000 0.442 213 R N -0.497 120.049 120.500 0.077 0.000 2.075 213 R HA -0.030 4.308 4.340 -0.004 0.000 0.232 213 R C 2.500 178.807 176.300 0.011 0.000 1.126 213 R CA 1.125 57.245 56.100 0.034 0.000 0.963 213 R CB -0.484 29.829 30.300 0.022 0.000 0.858 213 R HN 0.498 nan 8.270 nan 0.000 0.435 214 A N 1.441 124.267 122.820 0.009 0.000 1.908 214 A HA -0.164 4.154 4.320 -0.004 0.000 0.218 214 A C 2.164 179.681 177.584 -0.111 0.000 1.181 214 A CA 1.336 53.340 52.037 -0.055 0.000 0.627 214 A CB -0.528 18.438 19.000 -0.056 0.000 0.818 214 A HN 0.187 nan 8.150 nan 0.000 0.445 215 I N -1.242 119.304 120.570 -0.041 0.000 2.252 215 I HA -0.206 3.962 4.170 -0.004 0.000 0.245 215 I C 2.328 178.436 176.117 -0.015 0.000 1.102 215 I CA 0.879 62.157 61.300 -0.037 0.000 1.385 215 I CB -0.244 37.857 38.000 0.169 0.000 1.064 215 I HN 0.244 nan 8.210 nan 0.000 0.414 216 L N 0.358 121.595 121.223 0.023 0.000 2.095 216 L HA -0.106 4.231 4.340 -0.004 0.000 0.204 216 L C 2.187 179.050 176.870 -0.011 0.000 1.080 216 L CA 1.852 56.706 54.840 0.023 0.000 0.759 216 L CB -0.547 41.533 42.059 0.035 0.000 0.914 216 L HN 0.208 nan 8.230 nan 0.000 0.439 217 E N -1.546 118.637 120.200 -0.028 0.000 2.452 217 E HA 0.007 4.354 4.350 -0.004 0.000 0.197 217 E C 1.163 177.724 176.600 -0.066 0.000 1.022 217 E CA 0.322 56.700 56.400 -0.036 0.000 0.890 217 E CB 0.387 30.073 29.700 -0.023 0.000 0.918 217 E HN 0.553 nan 8.360 nan 0.000 0.496 218 E N -0.056 120.076 120.200 -0.113 0.000 2.444 218 E HA 0.056 4.404 4.350 -0.004 0.000 0.209 218 E C 1.407 177.856 176.600 -0.251 0.000 0.806 218 E CA 0.042 56.350 56.400 -0.153 0.000 1.240 218 E CB 0.470 30.078 29.700 -0.152 0.000 1.238 218 E HN -0.024 nan 8.360 nan 0.000 0.591 219 Q N 0.172 119.745 119.800 -0.379 0.000 2.319 219 Q HA 0.158 4.496 4.340 -0.004 0.000 0.202 219 Q C 0.734 176.499 176.000 -0.391 0.000 0.896 219 Q CA 0.718 56.115 55.803 -0.677 0.000 0.942 219 Q CB 1.479 29.322 28.738 -1.490 0.000 1.083 219 Q HN 0.384 nan 8.270 nan 0.000 0.510 220 G N 0.631 109.340 108.800 -0.152 0.000 2.207 220 G HA2 -0.046 3.911 3.960 -0.004 0.000 0.216 220 G HA3 -0.046 3.911 3.960 -0.004 0.000 0.216 220 G C 0.575 175.524 174.900 0.080 0.000 1.053 220 G CA 0.236 45.331 45.100 -0.008 0.000 0.764 220 G HN 0.663 nan 8.290 nan 0.000 0.495 221 G N -1.014 107.825 108.800 0.066 0.000 2.633 221 G HA2 -0.027 3.931 3.960 -0.004 0.000 0.263 221 G HA3 -0.027 3.931 3.960 -0.004 0.000 0.263 221 G C 1.077 176.100 174.900 0.204 0.000 1.310 221 G CA 0.420 45.591 45.100 0.119 0.000 0.914 221 G HN 1.655 nan 8.290 nan 0.000 0.569 222 L N 0.417 121.742 121.223 0.170 0.000 2.021 222 L HA -0.000 4.337 4.340 -0.004 0.000 0.215 222 L C 3.338 180.309 176.870 0.167 0.000 1.074 222 L CA 3.540 58.483 54.840 0.171 0.000 0.760 222 L CB -1.187 40.947 42.059 0.125 0.000 0.889 222 L HN 1.570 nan 8.230 nan 0.000 0.433 223 A N -1.288 121.622 122.820 0.149 0.000 1.958 223 A HA -0.329 3.989 4.320 -0.004 0.000 0.221 223 A C 2.133 179.811 177.584 0.157 0.000 1.178 223 A CA 2.046 54.159 52.037 0.127 0.000 0.642 223 A CB -1.593 17.475 19.000 0.114 0.000 0.816 223 A HN 0.797 nan 8.150 nan 0.000 0.453 224 W N 0.231 121.548 121.300 0.028 0.000 2.358 224 W HA -0.153 4.506 4.660 -0.003 0.000 0.303 224 W C 1.866 178.398 176.519 0.021 0.000 1.208 224 W CA 1.790 59.149 57.345 0.023 0.000 1.274 224 W CB -0.372 29.101 29.460 0.022 0.000 1.138 224 W HN 0.280 nan 8.180 nan 0.000 0.515 225 L N 0.379 121.607 121.223 0.008 0.000 2.005 225 L HA -0.251 4.086 4.340 -0.004 0.000 0.207 225 L C 2.602 179.357 176.870 -0.191 0.000 1.072 225 L CA 1.960 56.661 54.840 -0.231 0.000 0.744 225 L CB -0.762 41.313 42.059 0.027 0.000 0.895 225 L HN 0.066 nan 8.230 nan 0.000 0.433 226 Q N -0.742 119.024 119.800 -0.058 0.000 2.181 226 Q HA -0.292 4.046 4.340 -0.004 0.000 0.205 226 Q C 2.300 178.260 176.000 -0.068 0.000 0.980 226 Q CA 2.151 57.929 55.803 -0.042 0.000 0.862 226 Q CB -0.241 28.503 28.738 0.009 0.000 0.905 226 Q HN 0.713 nan 8.270 nan 0.000 0.429 227 Q N 0.323 120.072 119.800 -0.085 0.000 2.224 227 Q HA -0.110 4.227 4.340 -0.004 0.000 0.203 227 Q C 1.918 177.845 176.000 -0.121 0.000 0.970 227 Q CA 1.153 56.909 55.803 -0.079 0.000 0.865 227 Q CB -0.571 28.134 28.738 -0.054 0.000 0.922 227 Q HN 0.249 nan 8.270 nan 0.000 0.445 228 L N 0.868 121.965 121.223 -0.210 0.000 2.187 228 L HA -0.149 4.189 4.340 -0.004 0.000 0.213 228 L C 2.495 179.296 176.870 -0.116 0.000 1.100 228 L CA 1.686 56.400 54.840 -0.211 0.000 0.765 228 L CB -0.507 41.360 42.059 -0.319 0.000 0.904 228 L HN 0.479 nan 8.230 nan 0.000 0.437 229 R N -0.582 119.864 120.500 -0.090 0.000 2.189 229 R HA -0.137 4.201 4.340 -0.004 0.000 0.223 229 R C 1.577 177.856 176.300 -0.035 0.000 1.092 229 R CA 0.920 56.988 56.100 -0.053 0.000 0.989 229 R CB -0.143 30.134 30.300 -0.039 0.000 0.876 229 R HN 0.382 nan 8.270 nan 0.000 0.457 230 E N 0.088 120.266 120.200 -0.037 0.000 2.415 230 E HA 0.102 4.450 4.350 -0.004 0.000 0.197 230 E C 0.200 176.788 176.600 -0.019 0.000 1.007 230 E CA 0.053 56.440 56.400 -0.021 0.000 0.890 230 E CB 0.502 30.193 29.700 -0.015 0.000 0.891 230 E HN 0.048 nan 8.360 nan 0.000 0.496 231 S N 0.345 116.026 115.700 -0.033 0.000 2.617 231 S HA 0.244 4.712 4.470 -0.004 0.000 0.259 231 S C 0.318 174.917 174.600 -0.002 0.000 1.301 231 S CA -0.475 57.710 58.200 -0.025 0.000 0.984 231 S CB 0.877 64.046 63.200 -0.051 0.000 0.954 231 S HN 0.282 nan 8.310 nan 0.000 0.572 232 S N 0.478 116.184 115.700 0.010 0.000 2.601 232 S HA 0.228 4.695 4.470 -0.004 0.000 0.271 232 S C 0.809 175.459 174.600 0.084 0.000 1.305 232 S CA -0.537 57.688 58.200 0.041 0.000 1.022 232 S CB 0.134 63.349 63.200 0.026 0.000 0.940 232 S HN 0.696 nan 8.310 nan 0.000 0.525 233 Y N 2.290 122.578 120.300 -0.021 0.000 2.069 233 Y HA -0.206 4.342 4.550 -0.004 0.000 0.278 233 Y C 1.904 177.813 175.900 0.015 0.000 1.175 233 Y CA 2.573 60.668 58.100 -0.009 0.000 1.134 233 Y CB -1.107 37.344 38.460 -0.016 0.000 0.965 233 Y HN 0.835 nan 8.280 nan 0.000 0.498 234 E N 0.407 120.480 120.200 -0.212 0.000 2.070 234 E HA -0.198 4.150 4.350 -0.004 0.000 0.197 234 E C 2.164 178.683 176.600 -0.135 0.000 1.004 234 E CA 1.807 58.031 56.400 -0.293 0.000 0.805 234 E CB -0.292 29.308 29.700 -0.166 0.000 0.744 234 E HN 0.528 nan 8.360 nan 0.000 0.451 235 E N 0.218 120.384 120.200 -0.057 0.000 2.031 235 E HA -0.161 4.187 4.350 -0.004 0.000 0.193 235 E C 2.125 178.711 176.600 -0.022 0.000 0.994 235 E CA 1.178 57.563 56.400 -0.026 0.000 0.800 235 E CB -0.537 29.153 29.700 -0.016 0.000 0.752 235 E HN 0.264 nan 8.360 nan 0.000 0.447 236 A N 1.987 124.796 122.820 -0.019 0.000 1.859 236 A HA -0.269 4.049 4.320 -0.004 0.000 0.217 236 A C 2.193 179.766 177.584 -0.019 0.000 1.198 236 A CA 2.057 54.069 52.037 -0.041 0.000 0.629 236 A CB -1.104 17.898 19.000 0.003 0.000 0.830 236 A HN 0.360 nan 8.150 nan 0.000 0.446 237 H N 0.078 119.112 119.070 -0.059 0.000 2.390 237 H HA -0.169 4.384 4.556 -0.004 0.000 0.298 237 H C 2.095 177.386 175.328 -0.061 0.000 1.106 237 H CA 2.286 58.297 56.048 -0.063 0.000 1.297 237 H CB -0.044 29.616 29.762 -0.169 0.000 1.375 237 H HN 0.444 nan 8.280 nan 0.000 0.509 238 K N 0.898 121.352 120.400 0.091 0.000 2.026 238 K HA -0.050 4.268 4.320 -0.004 0.000 0.208 238 K C 2.341 178.980 176.600 0.066 0.000 1.048 238 K CA 1.687 58.018 56.287 0.073 0.000 0.929 238 K CB -0.775 31.747 32.500 0.035 0.000 0.713 238 K HN 0.238 nan 8.250 nan 0.000 0.439 239 A N 0.745 123.600 122.820 0.058 0.000 1.908 239 A HA -0.098 4.220 4.320 -0.004 0.000 0.218 239 A C 2.293 179.995 177.584 0.196 0.000 1.181 239 A CA 1.747 53.879 52.037 0.158 0.000 0.627 239 A CB -0.737 18.270 19.000 0.012 0.000 0.818 239 A HN 0.341 nan 8.150 nan 0.000 0.445 240 L N -1.058 120.170 121.223 0.008 0.000 2.093 240 L HA -0.204 4.134 4.340 -0.004 0.000 0.208 240 L C 2.517 179.376 176.870 -0.018 0.000 1.085 240 L CA 0.872 55.705 54.840 -0.012 0.000 0.755 240 L CB -0.655 41.308 42.059 -0.159 0.000 0.904 240 L HN 0.451 nan 8.230 nan 0.000 0.435 241 C N 0.071 119.336 119.300 -0.058 0.000 2.409 241 C HA -0.141 4.317 4.460 -0.004 0.000 0.288 241 C C 2.673 177.660 174.990 -0.006 0.000 1.395 241 C CA 0.558 59.550 59.018 -0.044 0.000 1.792 241 C CB -1.010 26.728 27.740 -0.003 0.000 1.847 241 C HN 0.427 nan 8.230 nan 0.000 0.534 242 I N 0.117 120.711 120.570 0.040 0.000 2.252 242 I HA -0.094 4.074 4.170 -0.004 0.000 0.245 242 I C 1.001 177.116 176.117 -0.003 0.000 1.102 242 I CA 0.771 62.088 61.300 0.028 0.000 1.385 242 I CB -0.287 37.747 38.000 0.056 0.000 1.064 242 I HN 0.193 nan 8.210 nan 0.000 0.414 243 L N 2.392 123.624 121.223 0.016 0.000 2.490 243 L HA 0.077 4.415 4.340 -0.004 0.000 0.274 243 L C -2.143 174.681 176.870 -0.077 0.000 1.201 243 L CA -1.621 53.209 54.840 -0.017 0.000 0.869 243 L CB -0.618 41.444 42.059 0.005 0.000 1.123 243 L HN -0.173 nan 8.230 nan 0.000 0.484 244 P HA 0.037 nan 4.420 nan 0.000 0.265 244 P C 0.767 177.853 177.300 -0.357 0.000 1.193 244 P CA 0.683 63.696 63.100 -0.144 0.000 0.765 244 P CB 0.833 32.542 31.700 0.016 0.000 0.823 245 G N 1.285 109.590 108.800 -0.825 0.000 2.179 245 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.260 245 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.260 245 G C -0.008 174.651 174.900 -0.401 0.000 0.977 245 G CA -0.052 44.367 45.100 -1.135 0.000 0.641 245 G HN 0.524 nan 8.290 nan 0.000 0.533 246 V N 1.147 120.903 119.914 -0.264 0.000 2.347 246 V HA 0.754 4.872 4.120 -0.004 0.000 0.280 246 V C 0.993 177.017 176.094 -0.116 0.000 1.021 246 V CA 0.177 62.387 62.300 -0.150 0.000 0.847 246 V CB 1.076 32.821 31.823 -0.130 0.000 0.990 246 V HN 0.693 nan 8.190 nan 0.000 0.444 247 G N 2.753 111.509 108.800 -0.074 0.000 2.971 247 G HA2 0.407 4.364 3.960 -0.004 0.000 0.235 247 G HA3 0.407 4.364 3.960 -0.004 0.000 0.235 247 G C 0.870 175.767 174.900 -0.004 0.000 1.351 247 G CA 0.278 45.362 45.100 -0.027 0.000 1.039 247 G HN 0.498 nan 8.290 nan 0.000 0.563 248 T N -0.067 114.539 114.554 0.086 0.000 2.720 248 T HA -0.161 4.186 4.350 -0.004 0.000 0.268 248 T C 2.178 177.002 174.700 0.207 0.000 1.037 248 T CA 1.716 63.951 62.100 0.224 0.000 1.144 248 T CB -0.147 68.842 68.868 0.201 0.000 0.864 248 T HN 0.430 nan 8.240 nan 0.000 0.444 249 Q N 0.590 120.458 119.800 0.113 0.000 2.049 249 Q HA -0.066 4.272 4.340 -0.004 0.000 0.198 249 Q C 2.498 178.493 176.000 -0.009 0.000 0.971 249 Q CA 1.179 57.030 55.803 0.080 0.000 0.833 249 Q CB -0.350 28.442 28.738 0.091 0.000 0.896 249 Q HN 0.394 nan 8.270 nan 0.000 0.434 250 V N 1.544 121.445 119.914 -0.021 0.000 2.332 250 V HA -0.284 3.834 4.120 -0.004 0.000 0.248 250 V C 2.556 178.556 176.094 -0.156 0.000 1.055 250 V CA 1.852 64.112 62.300 -0.065 0.000 1.038 250 V CB -1.197 30.619 31.823 -0.010 0.000 0.651 250 V HN 0.448 nan 8.190 nan 0.000 0.450 251 A N -0.385 122.318 122.820 -0.195 0.000 1.908 251 A HA -0.278 4.039 4.320 -0.004 0.000 0.218 251 A C 2.081 179.533 177.584 -0.220 0.000 1.181 251 A CA 2.091 53.919 52.037 -0.348 0.000 0.627 251 A CB -0.628 17.877 19.000 -0.825 0.000 0.818 251 A HN 0.545 nan 8.150 nan 0.000 0.445 252 D N -0.525 119.856 120.400 -0.032 0.000 2.117 252 D HA -0.122 4.516 4.640 -0.004 0.000 0.197 252 D C 2.084 178.303 176.300 -0.134 0.000 0.987 252 D CA 1.372 55.434 54.000 0.104 0.000 0.829 252 D CB -0.428 40.473 40.800 0.169 0.000 0.961 252 D HN 0.436 nan 8.370 nan 0.000 0.460 253 C N 0.690 119.814 119.300 -0.294 0.000 2.413 253 C HA -0.137 4.320 4.460 -0.004 0.000 0.276 253 C C 2.877 177.557 174.990 -0.517 0.000 1.236 253 C CA 0.259 58.915 59.018 -0.603 0.000 1.735 253 C CB -0.998 26.052 27.740 -1.150 0.000 2.031 253 C HN 0.350 nan 8.230 nan 0.000 0.474 254 I N -0.166 120.191 120.570 -0.355 0.000 2.252 254 I HA -0.215 3.952 4.170 -0.004 0.000 0.245 254 I C 2.580 178.608 176.117 -0.149 0.000 1.102 254 I CA 1.334 62.515 61.300 -0.199 0.000 1.385 254 I CB -0.606 37.311 38.000 -0.138 0.000 1.064 254 I HN 0.389 nan 8.210 nan 0.000 0.414 255 C N 0.442 119.673 119.300 -0.116 0.000 2.413 255 C HA -0.172 4.286 4.460 -0.004 0.000 0.276 255 C C 2.784 177.701 174.990 -0.121 0.000 1.236 255 C CA 0.722 59.703 59.018 -0.063 0.000 1.735 255 C CB -0.965 26.819 27.740 0.073 0.000 2.031 255 C HN 0.522 nan 8.230 nan 0.000 0.474 256 L N 0.268 121.387 121.223 -0.172 0.000 2.044 256 L HA -0.011 4.326 4.340 -0.004 0.000 0.205 256 L C 2.208 178.963 176.870 -0.193 0.000 1.075 256 L CA 2.062 56.787 54.840 -0.191 0.000 0.747 256 L CB -0.504 41.418 42.059 -0.227 0.000 0.903 256 L HN 0.291 nan 8.230 nan 0.000 0.435 257 M N -1.731 117.740 119.600 -0.215 0.000 2.510 257 M HA 0.204 4.682 4.480 -0.004 0.000 0.256 257 M C 1.516 177.745 176.300 -0.119 0.000 1.132 257 M CA 0.857 56.041 55.300 -0.193 0.000 1.105 257 M CB 0.150 32.646 32.600 -0.174 0.000 1.375 257 M HN 0.381 nan 8.290 nan 0.000 0.477 258 A N -0.550 122.215 122.820 -0.092 0.000 2.427 258 A HA 0.397 4.714 4.320 -0.004 0.000 0.225 258 A C 1.240 178.791 177.584 -0.054 0.000 1.257 258 A CA -0.151 51.852 52.037 -0.056 0.000 0.985 258 A CB 0.406 19.386 19.000 -0.032 0.000 1.136 258 A HN 0.379 nan 8.150 nan 0.000 0.538 259 L N -0.260 120.924 121.223 -0.065 0.000 2.959 259 L HA 0.237 4.574 4.340 -0.004 0.000 0.259 259 L C -0.611 176.233 176.870 -0.044 0.000 1.185 259 L CA -0.178 54.628 54.840 -0.056 0.000 0.998 259 L CB 0.218 42.237 42.059 -0.067 0.000 1.337 259 L HN 0.153 nan 8.230 nan 0.000 0.555 260 D N 1.166 121.543 120.400 -0.039 0.000 2.723 260 D HA -0.129 4.509 4.640 -0.004 0.000 0.236 260 D C -0.120 176.145 176.300 -0.059 0.000 1.138 260 D CA 0.737 54.723 54.000 -0.023 0.000 0.676 260 D CB -0.585 40.211 40.800 -0.008 0.000 1.069 260 D HN 0.217 nan 8.370 nan 0.000 0.430 261 K N 0.420 120.764 120.400 -0.094 0.000 2.459 261 K HA 0.212 4.530 4.320 -0.004 0.000 0.218 261 K C -1.460 175.004 176.600 -0.227 0.000 1.067 261 K CA -1.606 54.578 56.287 -0.173 0.000 1.045 261 K CB 1.233 33.611 32.500 -0.203 0.000 1.623 261 K HN 0.094 nan 8.250 nan 0.000 0.509 262 P HA -0.201 nan 4.420 nan 0.000 0.226 262 P C 0.761 177.941 177.300 -0.200 0.000 1.146 262 P CA 1.157 64.137 63.100 -0.201 0.000 0.773 262 P CB 0.451 31.677 31.700 -0.790 0.000 0.772 263 Q N -0.640 118.992 119.800 -0.280 0.000 2.392 263 Q HA 0.178 4.515 4.340 -0.004 0.000 0.203 263 Q C 0.678 176.476 176.000 -0.337 0.000 0.917 263 Q CA 0.020 55.693 55.803 -0.216 0.000 0.939 263 Q CB -0.378 28.265 28.738 -0.159 0.000 1.063 263 Q HN 0.035 nan 8.270 nan 0.000 0.516 264 A N 1.338 123.820 122.820 -0.563 0.000 2.488 264 A HA 0.432 4.750 4.320 -0.004 0.000 0.249 264 A C -0.349 177.114 177.584 -0.203 0.000 1.083 264 A CA -0.277 51.400 52.037 -0.601 0.000 0.768 264 A CB 0.604 19.250 19.000 -0.591 0.000 1.017 264 A HN 0.150 nan 8.150 nan 0.000 0.496 265 V N 6.161 126.037 119.914 -0.063 0.000 2.325 265 V HA 0.284 4.401 4.120 -0.004 0.000 0.280 265 V C -2.418 173.693 176.094 0.028 0.000 1.016 265 V CA -1.407 60.889 62.300 -0.006 0.000 0.818 265 V CB 1.367 33.237 31.823 0.078 0.000 1.019 265 V HN 0.798 nan 8.190 nan 0.000 0.434 266 P HA 0.208 nan 4.420 nan 0.000 0.271 266 P C -0.645 176.694 177.300 0.065 0.000 1.216 266 P CA -0.002 63.091 63.100 -0.011 0.000 0.771 266 P CB 0.894 32.509 31.700 -0.141 0.000 0.864 267 V N 4.312 124.309 119.914 0.138 0.000 2.304 267 V HA 0.256 4.374 4.120 -0.004 0.000 0.278 267 V C 0.258 176.516 176.094 0.273 0.000 1.018 267 V CA -0.355 62.086 62.300 0.236 0.000 0.814 267 V CB 0.950 32.932 31.823 0.265 0.000 1.021 267 V HN 0.656 nan 8.190 nan 0.000 0.440 268 D N 3.963 124.549 120.400 0.311 0.000 2.666 268 D HA 0.224 4.861 4.640 -0.004 0.000 0.252 268 D C 1.326 177.835 176.300 0.348 0.000 1.143 268 D CA -0.509 53.672 54.000 0.303 0.000 1.096 268 D CB 1.878 42.885 40.800 0.344 0.000 1.260 268 D HN 0.118 nan 8.370 nan 0.000 0.633 269 V N 0.052 120.117 119.914 0.251 0.000 2.407 269 V HA -0.235 3.882 4.120 -0.004 0.000 0.248 269 V C 2.198 178.437 176.094 0.242 0.000 1.055 269 V CA 1.739 64.143 62.300 0.173 0.000 1.049 269 V CB -0.956 30.875 31.823 0.013 0.000 0.662 269 V HN 0.463 nan 8.190 nan 0.000 0.455 270 H N -0.765 118.490 119.070 0.308 0.000 2.293 270 H HA -0.102 4.452 4.556 -0.004 0.000 0.300 270 H C 2.368 177.881 175.328 0.308 0.000 1.082 270 H CA 2.142 58.348 56.048 0.262 0.000 1.308 270 H CB -0.261 29.590 29.762 0.149 0.000 1.375 270 H HN 0.356 nan 8.280 nan 0.000 0.495 271 M N -1.090 118.801 119.600 0.486 0.000 2.296 271 M HA -0.162 4.315 4.480 -0.004 0.000 0.265 271 M C 2.127 178.643 176.300 0.360 0.000 1.064 271 M CA 0.666 56.189 55.300 0.372 0.000 1.109 271 M CB -1.175 31.609 32.600 0.306 0.000 1.396 271 M HN 0.295 nan 8.290 nan 0.000 0.430 272 W N 0.210 121.652 121.300 0.237 0.000 2.379 272 W HA -0.157 4.501 4.660 -0.004 0.000 0.307 272 W C 2.746 179.411 176.519 0.243 0.000 1.200 272 W CA 1.876 59.337 57.345 0.194 0.000 1.297 272 W CB -0.776 28.783 29.460 0.165 0.000 1.140 272 W HN 0.407 nan 8.180 nan 0.000 0.507 273 H N -0.653 118.631 119.070 0.356 0.000 2.387 273 H HA -0.163 4.390 4.556 -0.004 0.000 0.299 273 H C 2.120 177.563 175.328 0.192 0.000 1.090 273 H CA 1.834 58.026 56.048 0.240 0.000 1.332 273 H CB -0.095 29.770 29.762 0.173 0.000 1.386 273 H HN 0.073 nan 8.280 nan 0.000 0.516 274 I N 0.705 121.397 120.570 0.203 0.000 2.179 274 I HA -0.265 3.903 4.170 -0.004 0.000 0.242 274 I C 2.931 179.193 176.117 0.242 0.000 1.088 274 I CA 0.957 62.349 61.300 0.154 0.000 1.357 274 I CB -0.376 37.771 38.000 0.246 0.000 1.051 274 I HN 0.328 nan 8.210 nan 0.000 0.409 275 A N 0.141 123.104 122.820 0.237 0.000 1.883 275 A HA -0.287 4.031 4.320 -0.004 0.000 0.217 275 A C 2.252 179.872 177.584 0.060 0.000 1.186 275 A CA 1.766 53.853 52.037 0.082 0.000 0.624 275 A CB -0.716 18.033 19.000 -0.418 0.000 0.822 275 A HN 0.463 nan 8.150 nan 0.000 0.444 276 Q N -1.026 118.799 119.800 0.041 0.000 2.020 276 Q HA -0.216 4.122 4.340 -0.004 0.000 0.202 276 Q C 2.395 178.396 176.000 0.002 0.000 0.982 276 Q CA 1.928 57.742 55.803 0.019 0.000 0.838 276 Q CB -0.200 28.640 28.738 0.170 0.000 0.899 276 Q HN 0.849 nan 8.270 nan 0.000 0.423 277 R N -0.133 120.361 120.500 -0.010 0.000 2.173 277 R HA -0.031 4.307 4.340 -0.004 0.000 0.208 277 R C 0.665 176.877 176.300 -0.147 0.000 1.035 277 R CA 1.383 57.440 56.100 -0.071 0.000 1.004 277 R CB 0.254 30.470 30.300 -0.139 0.000 0.917 277 R HN 0.104 nan 8.270 nan 0.000 0.462 278 D N -0.614 119.669 120.400 -0.196 0.000 2.379 278 D HA 0.020 4.658 4.640 -0.004 0.000 0.208 278 D C 0.202 176.074 176.300 -0.713 0.000 1.065 278 D CA 0.591 54.264 54.000 -0.547 0.000 0.848 278 D CB 0.444 40.723 40.800 -0.869 0.000 0.949 278 D HN 0.343 nan 8.370 nan 0.000 0.509 279 Y N -0.250 119.976 120.300 -0.124 0.000 2.666 279 Y HA 0.114 4.661 4.550 -0.004 0.000 0.260 279 Y C 0.629 176.478 175.900 -0.085 0.000 1.089 279 Y CA -0.351 57.722 58.100 -0.045 0.000 1.246 279 Y CB 0.509 39.006 38.460 0.062 0.000 1.353 279 Y HN -0.266 nan 8.280 nan 0.000 0.558 280 S N 0.013 115.698 115.700 -0.025 0.000 3.533 280 S HA -0.276 4.192 4.470 -0.004 0.000 0.347 280 S C -0.017 174.391 174.600 -0.321 0.000 1.101 280 S CA 0.692 58.812 58.200 -0.134 0.000 1.009 280 S CB -1.638 61.526 63.200 -0.060 0.000 0.916 280 S HN 0.625 nan 8.310 nan 0.000 0.496 281 W N 2.863 123.835 121.300 -0.546 0.000 2.170 281 W HA 0.484 5.142 4.660 -0.004 0.000 0.336 281 W C 0.416 176.373 176.519 -0.937 0.000 1.283 281 W CA 0.505 57.397 57.345 -0.755 0.000 1.224 281 W CB 0.444 29.312 29.460 -0.986 0.000 1.132 281 W HN 0.320 nan 8.180 nan 0.000 0.571 282 H N 3.680 121.885 119.070 -1.442 0.000 3.046 282 H HA 0.270 4.823 4.556 -0.004 0.000 0.363 282 H C -2.333 171.853 175.328 -1.903 0.000 1.203 282 H CA -1.976 53.293 56.048 -1.298 0.000 1.169 282 H CB 1.343 30.740 29.762 -0.608 0.000 1.851 282 H HN 0.099 nan 8.280 nan 0.000 0.546 283 P HA 0.051 nan 4.420 nan 0.000 0.268 283 P C 0.693 177.747 177.300 -0.410 0.000 1.205 283 P CA 0.244 62.921 63.100 -0.705 0.000 0.771 283 P CB 1.037 32.637 31.700 -0.166 0.000 0.858 284 T N -3.071 111.324 114.554 -0.264 0.000 3.075 284 T HA -0.018 4.329 4.350 -0.004 0.000 0.251 284 T C 1.474 176.127 174.700 -0.078 0.000 0.979 284 T CA 0.794 62.793 62.100 -0.167 0.000 1.033 284 T CB -0.972 67.802 68.868 -0.156 0.000 1.104 284 T HN 0.391 nan 8.240 nan 0.000 0.473 285 T N 0.119 114.652 114.554 -0.036 0.000 3.054 285 T HA 0.415 4.763 4.350 -0.004 0.000 0.259 285 T C 1.288 175.993 174.700 0.009 0.000 1.092 285 T CA 0.599 62.697 62.100 -0.004 0.000 1.121 285 T CB -0.774 68.107 68.868 0.021 0.000 0.912 285 T HN 0.694 nan 8.240 nan 0.000 0.489 286 S N 0.944 116.655 115.700 0.019 0.000 2.617 286 S HA 0.479 4.946 4.470 -0.004 0.000 0.269 286 S C 1.055 175.666 174.600 0.019 0.000 1.292 286 S CA -0.728 57.498 58.200 0.043 0.000 1.010 286 S CB 0.625 63.886 63.200 0.101 0.000 0.944 286 S HN 0.355 nan 8.310 nan 0.000 0.536 287 Q N 1.099 120.916 119.800 0.029 0.000 1.984 287 Q HA 0.330 4.668 4.340 -0.004 0.000 0.196 287 Q C 1.180 177.191 176.000 0.018 0.000 0.975 287 Q CA 1.211 57.023 55.803 0.014 0.000 0.827 287 Q CB -0.881 27.866 28.738 0.015 0.000 0.894 287 Q HN 0.872 nan 8.270 nan 0.000 0.438 288 A N 0.642 123.487 122.820 0.041 0.000 2.429 288 A HA 0.438 4.755 4.320 -0.004 0.000 0.242 288 A C 1.042 178.672 177.584 0.077 0.000 1.088 288 A CA 0.646 52.712 52.037 0.048 0.000 0.784 288 A CB -0.075 18.956 19.000 0.053 0.000 1.038 288 A HN 0.357 nan 8.150 nan 0.000 0.501 289 K N 0.475 120.919 120.400 0.074 0.000 2.358 289 K HA 0.465 4.782 4.320 -0.004 0.000 0.197 289 K C 0.715 177.457 176.600 0.237 0.000 1.025 289 K CA 0.929 57.283 56.287 0.111 0.000 1.104 289 K CB -0.061 32.461 32.500 0.036 0.000 0.855 289 K HN 1.528 nan 8.250 nan 0.000 0.531 290 G N 0.205 109.094 108.800 0.148 0.000 3.042 290 G HA2 0.587 4.544 3.960 -0.004 0.000 0.278 290 G HA3 0.587 4.544 3.960 -0.004 0.000 0.278 290 G C -3.109 171.644 174.900 -0.246 0.000 1.371 290 G CA -1.786 43.285 45.100 -0.048 0.000 1.009 290 G HN 0.023 nan 8.290 nan 0.000 0.523 291 P HA 0.226 nan 4.420 nan 0.000 0.264 291 P C -0.321 176.875 177.300 -0.173 0.000 1.193 291 P CA 0.275 62.983 63.100 -0.654 0.000 0.763 291 P CB 1.040 32.207 31.700 -0.890 0.000 0.810 292 S N 2.848 118.557 115.700 0.015 0.000 2.588 292 S HA 0.494 4.962 4.470 -0.004 0.000 0.269 292 S C -2.437 172.218 174.600 0.093 0.000 1.157 292 S CA -1.307 56.918 58.200 0.042 0.000 0.824 292 S CB 1.567 64.803 63.200 0.060 0.000 1.126 292 S HN 0.131 nan 8.310 nan 0.000 0.464 293 P HA -0.076 nan 4.420 nan 0.000 0.219 293 P C 1.644 179.001 177.300 0.096 0.000 1.146 293 P CA 2.324 65.472 63.100 0.080 0.000 0.808 293 P CB -0.290 31.442 31.700 0.054 0.000 0.779 294 Q N 0.479 120.338 119.800 0.099 0.000 2.062 294 Q HA -0.089 4.249 4.340 -0.004 0.000 0.196 294 Q C 2.243 178.340 176.000 0.162 0.000 0.967 294 Q CA 2.335 58.200 55.803 0.104 0.000 0.832 294 Q CB -2.201 26.586 28.738 0.082 0.000 0.899 294 Q HN 0.486 nan 8.270 nan 0.000 0.442 295 T N -0.955 113.739 114.554 0.233 0.000 2.821 295 T HA -0.156 4.192 4.350 -0.004 0.000 0.267 295 T C 1.643 176.589 174.700 0.410 0.000 1.046 295 T CA 1.196 63.528 62.100 0.385 0.000 1.139 295 T CB -0.338 68.876 68.868 0.577 0.000 0.871 295 T HN 0.510 nan 8.240 nan 0.000 0.454 296 N N 1.575 120.494 118.700 0.366 0.000 2.120 296 N HA -0.038 4.700 4.740 -0.004 0.000 0.188 296 N C 1.791 177.403 175.510 0.170 0.000 1.024 296 N CA 1.260 54.508 53.050 0.331 0.000 0.852 296 N CB -0.340 38.308 38.487 0.268 0.000 1.003 296 N HN 0.559 nan 8.380 nan 0.000 0.424 297 K N 1.175 121.653 120.400 0.130 0.000 2.097 297 K HA -0.118 4.199 4.320 -0.004 0.000 0.206 297 K C 1.882 178.516 176.600 0.057 0.000 1.049 297 K CA 1.134 57.461 56.287 0.066 0.000 0.933 297 K CB 0.045 32.569 32.500 0.039 0.000 0.717 297 K HN 0.196 nan 8.250 nan 0.000 0.442 298 E N 0.709 120.972 120.200 0.104 0.000 2.051 298 E HA -0.196 4.152 4.350 -0.004 0.000 0.192 298 E C 2.102 178.702 176.600 0.001 0.000 0.991 298 E CA 0.814 57.287 56.400 0.122 0.000 0.799 298 E CB -0.067 29.782 29.700 0.249 0.000 0.748 298 E HN 0.323 nan 8.360 nan 0.000 0.449 299 L N 0.315 121.415 121.223 -0.206 0.000 2.081 299 L HA -0.164 4.174 4.340 -0.004 0.000 0.212 299 L C 2.384 179.007 176.870 -0.411 0.000 1.080 299 L CA 1.639 56.004 54.840 -0.791 0.000 0.754 299 L CB -0.651 40.865 42.059 -0.905 0.000 0.893 299 L HN 0.335 nan 8.230 nan 0.000 0.433 300 G N -0.535 108.200 108.800 -0.109 0.000 2.421 300 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.216 300 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.216 300 G C 1.323 176.218 174.900 -0.009 0.000 1.171 300 G CA 0.752 45.865 45.100 0.023 0.000 0.775 300 G HN 0.373 nan 8.290 nan 0.000 0.543 301 N N 0.104 118.789 118.700 -0.024 0.000 2.188 301 N HA -0.088 4.649 4.740 -0.004 0.000 0.184 301 N C 1.824 177.277 175.510 -0.094 0.000 1.018 301 N CA 0.832 53.868 53.050 -0.022 0.000 0.858 301 N CB -0.416 38.078 38.487 0.012 0.000 0.989 301 N HN 0.355 nan 8.380 nan 0.000 0.426 302 F N 1.187 120.948 119.950 -0.316 0.000 2.069 302 F HA -0.138 4.387 4.527 -0.003 0.000 0.298 302 F C 2.018 177.467 175.800 -0.585 0.000 1.113 302 F CA 1.407 59.121 58.000 -0.476 0.000 1.214 302 F CB -0.762 37.748 39.000 -0.817 0.000 0.978 302 F HN -0.085 nan 8.300 nan 0.000 0.474 303 F N 0.209 119.758 119.950 -0.668 0.000 2.171 303 F HA -0.136 4.388 4.527 -0.004 0.000 0.300 303 F C 2.661 178.091 175.800 -0.617 0.000 1.090 303 F CA 1.101 58.536 58.000 -0.941 0.000 1.293 303 F CB -0.415 38.220 39.000 -0.607 0.000 1.013 303 F HN -0.149 nan 8.300 nan 0.000 0.486 304 R N 0.088 120.502 120.500 -0.144 0.000 2.075 304 R HA -0.145 4.193 4.340 -0.004 0.000 0.232 304 R C 2.424 178.659 176.300 -0.108 0.000 1.126 304 R CA 1.656 57.725 56.100 -0.051 0.000 0.963 304 R CB -0.464 29.837 30.300 0.002 0.000 0.858 304 R HN 0.296 nan 8.270 nan 0.000 0.435 305 S N 0.246 115.821 115.700 -0.210 0.000 2.489 305 S HA -0.075 4.392 4.470 -0.004 0.000 0.228 305 S C 1.825 176.264 174.600 -0.269 0.000 0.995 305 S CA 0.487 58.577 58.200 -0.184 0.000 0.934 305 S CB 0.001 63.107 63.200 -0.157 0.000 0.771 305 S HN 0.204 nan 8.310 nan 0.000 0.522 306 L N -0.008 120.904 121.223 -0.518 0.000 2.102 306 L HA 0.325 4.663 4.340 -0.004 0.000 0.202 306 L C 1.805 178.491 176.870 -0.306 0.000 1.076 306 L CA 1.401 55.872 54.840 -0.614 0.000 0.761 306 L CB -0.648 40.669 42.059 -1.237 0.000 0.921 306 L HN 0.370 nan 8.230 nan 0.000 0.444 307 W N -0.073 121.140 121.300 -0.145 0.000 3.013 307 W HA 0.581 5.238 4.660 -0.004 0.000 0.280 307 W C 1.212 177.829 176.519 0.164 0.000 1.249 307 W CA 0.641 57.953 57.345 -0.056 0.000 1.577 307 W CB -1.078 28.211 29.460 -0.285 0.000 1.057 307 W HN 0.315 nan 8.180 nan 0.000 0.613 308 G N 0.665 109.639 108.800 0.290 0.000 2.512 308 G HA2 -0.247 3.711 3.960 -0.004 0.000 0.210 308 G HA3 -0.247 3.711 3.960 -0.004 0.000 0.210 308 G C -1.833 173.204 174.900 0.228 0.000 1.295 308 G CA -0.293 44.964 45.100 0.262 0.000 0.934 308 G HN -0.154 nan 8.290 nan 0.000 0.554 309 P HA -0.021 nan 4.420 nan 0.000 0.216 309 P C 0.824 178.192 177.300 0.113 0.000 1.150 309 P CA 1.618 64.803 63.100 0.143 0.000 0.843 309 P CB -0.075 31.727 31.700 0.169 0.000 0.787 310 Y N -1.588 118.768 120.300 0.093 0.000 2.746 310 Y HA 0.450 4.997 4.550 -0.005 0.000 0.312 310 Y C 1.886 177.925 175.900 0.232 0.000 1.117 310 Y CA -0.644 57.511 58.100 0.091 0.000 1.324 310 Y CB -0.975 37.468 38.460 -0.028 0.000 1.173 310 Y HN -0.096 nan 8.280 nan 0.000 0.529 311 A N 0.008 122.983 122.820 0.260 0.000 1.940 311 A HA -0.174 4.143 4.320 -0.004 0.000 0.219 311 A C 2.559 180.175 177.584 0.052 0.000 1.176 311 A CA 1.985 54.143 52.037 0.202 0.000 0.631 311 A CB -1.031 18.116 19.000 0.244 0.000 0.814 311 A HN 0.575 nan 8.150 nan 0.000 0.446 312 G N -1.783 107.059 108.800 0.069 0.000 2.422 312 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.218 312 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.218 312 G C 1.271 176.175 174.900 0.007 0.000 1.146 312 G CA 0.965 46.067 45.100 0.004 0.000 0.769 312 G HN 0.621 nan 8.290 nan 0.000 0.547 313 W N 0.997 122.212 121.300 -0.142 0.000 2.388 313 W HA 0.241 4.898 4.660 -0.004 0.000 0.294 313 W C 2.922 179.139 176.519 -0.504 0.000 1.212 313 W CA 0.851 58.144 57.345 -0.086 0.000 1.271 313 W CB -0.612 29.054 29.460 0.343 0.000 1.126 313 W HN 0.257 nan 8.180 nan 0.000 0.535 314 A N -0.238 121.992 122.820 -0.982 0.000 1.933 314 A HA -0.239 4.079 4.320 -0.004 0.000 0.218 314 A C 2.062 178.967 177.584 -1.132 0.000 1.175 314 A CA 1.728 52.601 52.037 -1.940 0.000 0.628 314 A CB -0.867 16.166 19.000 -3.278 0.000 0.814 314 A HN 0.324 nan 8.150 nan 0.000 0.444 315 Q N 0.253 119.594 119.800 -0.766 0.000 2.096 315 Q HA -0.195 4.143 4.340 -0.004 0.000 0.204 315 Q C 2.149 177.990 176.000 -0.265 0.000 0.982 315 Q CA 2.077 57.629 55.803 -0.419 0.000 0.850 315 Q CB -0.501 28.097 28.738 -0.233 0.000 0.901 315 Q HN 0.549 nan 8.270 nan 0.000 0.422 316 A N 0.221 122.892 122.820 -0.249 0.000 1.978 316 A HA -0.122 4.196 4.320 -0.004 0.000 0.220 316 A C 2.335 179.858 177.584 -0.102 0.000 1.170 316 A CA 1.643 53.580 52.037 -0.166 0.000 0.636 316 A CB -0.597 18.279 19.000 -0.205 0.000 0.810 316 A HN 0.280 nan 8.150 nan 0.000 0.448 317 V N 0.097 119.915 119.914 -0.160 0.000 2.283 317 V HA -0.217 3.900 4.120 -0.004 0.000 0.243 317 V C 2.520 178.465 176.094 -0.247 0.000 1.039 317 V CA 1.828 64.038 62.300 -0.150 0.000 1.016 317 V CB -0.749 30.969 31.823 -0.175 0.000 0.650 317 V HN 0.574 nan 8.190 nan 0.000 0.449 318 L N -1.222 119.844 121.223 -0.262 0.000 2.141 318 L HA -0.157 4.180 4.340 -0.004 0.000 0.209 318 L C 2.397 179.166 176.870 -0.169 0.000 1.094 318 L CA 1.678 56.386 54.840 -0.221 0.000 0.763 318 L CB -0.639 41.374 42.059 -0.076 0.000 0.908 318 L HN 0.351 nan 8.230 nan 0.000 0.437 319 F N 0.547 120.358 119.950 -0.231 0.000 2.102 319 F HA -0.259 4.266 4.527 -0.004 0.000 0.298 319 F C 2.915 178.549 175.800 -0.277 0.000 1.105 319 F CA 1.793 59.661 58.000 -0.219 0.000 1.239 319 F CB -0.207 38.684 39.000 -0.183 0.000 0.991 319 F HN -0.034 nan 8.300 nan 0.000 0.474 320 S N 0.086 115.739 115.700 -0.077 0.000 2.359 320 S HA -0.212 4.256 4.470 -0.004 0.000 0.224 320 S C 2.291 176.652 174.600 -0.398 0.000 1.035 320 S CA 1.378 59.478 58.200 -0.167 0.000 1.018 320 S CB -0.862 62.290 63.200 -0.079 0.000 0.876 320 S HN 0.508 nan 8.310 nan 0.000 0.448 321 A N 0.634 123.077 122.820 -0.628 0.000 1.933 321 A HA -0.109 4.208 4.320 -0.004 0.000 0.218 321 A C 1.906 179.106 177.584 -0.641 0.000 1.175 321 A CA 2.039 53.374 52.037 -1.169 0.000 0.628 321 A CB -1.095 17.075 19.000 -1.383 0.000 0.814 321 A HN 0.654 nan 8.150 nan 0.000 0.444 322 D N -0.457 119.673 120.400 -0.450 0.000 2.264 322 D HA -0.052 4.586 4.640 -0.004 0.000 0.208 322 D C 1.742 177.875 176.300 -0.278 0.000 0.966 322 D CA 0.656 54.484 54.000 -0.287 0.000 0.864 322 D CB -0.157 40.517 40.800 -0.210 0.000 0.933 322 D HN 0.447 nan 8.370 nan 0.000 0.499 323 L N -0.029 120.940 121.223 -0.423 0.000 2.141 323 L HA -0.020 4.317 4.340 -0.004 0.000 0.209 323 L C 0.856 177.668 176.870 -0.098 0.000 1.094 323 L CA 0.596 55.261 54.840 -0.293 0.000 0.763 323 L CB -0.213 41.662 42.059 -0.307 0.000 0.908 323 L HN -0.053 nan 8.230 nan 0.000 0.437 324 R N 1.828 122.276 120.500 -0.087 0.000 3.710 324 R HA 0.373 4.710 4.340 -0.004 0.000 0.201 324 R C 0.071 176.404 176.300 0.055 0.000 1.641 324 R CA 0.243 56.368 56.100 0.043 0.000 1.390 324 R CB -0.821 29.588 30.300 0.182 0.000 1.341 324 R HN 0.356 nan 8.270 nan 0.000 0.728 325 Q N 0.000 119.829 119.800 0.049 0.000 2.315 325 Q HA 0.000 4.338 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.840 55.803 0.063 0.000 1.022 325 Q CB 0.000 28.771 28.738 0.056 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481