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 1im4_1_A DATA FIRST_RESID -3 DATA SEQUENCE HHHHHIVIFV DFDYFFAQVE EVLNPQYKGK PLVVCVYSXX XXTSGAVATA DATA SEQUENCE NYEARKLGVK AGMPIIKAMQ IAPSAIYVPM RKPIYEAFSN RIMNLLNKHA DATA SEQUENCE DKIEVASIDE AYLDVTNKVE GNFENGIELA RKIKQEILEK EKITVTVGVA DATA SEQUENCE PNKILAKIIA DKSKPNGLGV IRPTEVQDFL NELDIDEIPG IGSVLARRLN DATA SEQUENCE ELGIQKLRD 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 -3 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.043 175.328 -0.475 0.000 0.993 -3 H CA 0.000 55.681 56.048 -0.611 0.000 1.023 -3 H CB 0.000 29.477 29.762 -0.476 0.000 1.292 -2 H N -0.482 118.524 119.070 -0.107 0.000 3.101 -2 H HA -0.135 4.421 4.556 0.000 0.000 0.230 -2 H C 0.363 175.726 175.328 0.058 0.000 1.211 -2 H CA 0.676 56.736 56.048 0.020 0.000 1.099 -2 H CB -1.339 28.463 29.762 0.067 0.000 1.209 -2 H HN 0.689 nan 8.280 nan 0.000 0.318 -1 H N -2.866 116.314 119.070 0.184 0.000 1.874 -1 H HA -0.004 4.552 4.556 0.000 0.000 0.163 -1 H C 1.761 177.072 175.328 -0.029 0.000 0.956 -1 H CA 0.416 56.513 56.048 0.081 0.000 0.967 -1 H CB -0.291 29.500 29.762 0.049 0.000 0.950 -1 H HN 0.254 nan 8.280 nan 0.000 0.345 0 H N 1.908 120.649 119.070 -0.549 0.000 2.538 0 H HA -0.068 4.488 4.556 0.000 0.000 0.294 0 H C -0.283 174.635 175.328 -0.684 0.000 1.083 0 H CA 1.697 57.312 56.048 -0.722 0.000 1.233 0 H CB -0.085 28.682 29.762 -1.659 0.000 1.360 0 H HN 0.409 nan 8.280 nan 0.000 0.571 1 H N -1.121 117.889 119.070 -0.099 0.000 2.895 1 H HA 0.342 4.898 4.556 0.000 0.000 0.373 1 H C -0.618 174.744 175.328 0.056 0.000 1.174 1 H CA -0.867 55.150 56.048 -0.051 0.000 1.144 1 H CB 1.662 31.417 29.762 -0.012 0.000 1.793 1 H HN -0.032 nan 8.280 nan 0.000 0.551 2 I N 3.031 123.710 120.570 0.181 0.000 2.540 2 I HA 0.129 4.299 4.170 0.000 0.000 0.280 2 I C -0.468 175.694 176.117 0.075 0.000 1.083 2 I CA -0.324 61.049 61.300 0.122 0.000 1.080 2 I CB 1.540 39.564 38.000 0.039 0.000 1.205 2 I HN 0.181 nan 8.210 nan 0.000 0.459 3 V N 7.065 127.028 119.914 0.082 0.000 2.513 3 V HA 0.541 4.661 4.120 0.000 0.000 0.299 3 V C 0.151 176.285 176.094 0.066 0.000 1.035 3 V CA -0.562 61.786 62.300 0.080 0.000 0.889 3 V CB 2.839 34.721 31.823 0.100 0.000 0.988 3 V HN 0.386 nan 8.190 nan 0.000 0.440 4 I N 4.944 125.558 120.570 0.073 0.000 2.382 4 I HA 0.351 4.521 4.170 0.000 0.000 0.285 4 I C -0.904 175.276 176.117 0.105 0.000 1.007 4 I CA -0.329 61.000 61.300 0.048 0.000 1.142 4 I CB 1.269 39.258 38.000 -0.018 0.000 1.289 4 I HN 0.506 nan 8.210 nan 0.000 0.453 5 F N 8.274 128.180 119.950 -0.073 0.000 2.404 5 F HA 0.582 5.109 4.527 0.000 0.000 0.345 5 F C -0.545 175.131 175.800 -0.207 0.000 1.110 5 F CA -0.598 57.268 58.000 -0.224 0.000 1.130 5 F CB 1.094 39.956 39.000 -0.230 0.000 1.129 5 F HN 0.033 nan 8.300 nan 0.000 0.500 6 V N 5.659 124.997 119.914 -0.960 0.000 2.540 6 V HA 0.355 4.475 4.120 0.000 0.000 0.302 6 V C -1.100 174.309 176.094 -1.142 0.000 1.035 6 V CA -0.740 61.108 62.300 -0.754 0.000 0.873 6 V CB 1.651 33.284 31.823 -0.317 0.000 0.992 6 V HN 0.686 nan 8.190 nan 0.000 0.428 7 D N 3.848 123.793 120.400 -0.757 0.000 2.575 7 D HA 0.360 5.000 4.640 0.000 0.000 0.250 7 D C -0.594 175.608 176.300 -0.165 0.000 1.279 7 D CA -0.415 53.207 54.000 -0.630 0.000 0.925 7 D CB 1.104 41.611 40.800 -0.489 0.000 1.261 7 D HN 0.337 nan 8.370 nan 0.000 0.567 8 F N 1.619 121.397 119.950 -0.287 0.000 2.538 8 F HA 0.121 4.648 4.527 0.000 0.000 0.371 8 F C 1.186 176.959 175.800 -0.046 0.000 1.087 8 F CA -0.743 57.150 58.000 -0.178 0.000 1.250 8 F CB 0.701 39.504 39.000 -0.329 0.000 1.110 8 F HN 0.101 nan 8.300 nan 0.000 0.570 9 D N 3.292 123.825 120.400 0.221 0.000 2.390 9 D HA -0.001 4.639 4.640 0.000 0.000 0.249 9 D C 0.287 176.663 176.300 0.127 0.000 1.144 9 D CA 0.023 54.190 54.000 0.278 0.000 0.880 9 D CB 0.217 41.271 40.800 0.424 0.000 1.182 9 D HN 0.588 nan 8.370 nan 0.000 0.451 10 Y N 0.354 120.670 120.300 0.027 0.000 2.935 10 Y HA -0.397 4.153 4.550 0.000 0.000 0.218 10 Y C 0.963 176.836 175.900 -0.045 0.000 1.121 10 Y CA -0.443 57.589 58.100 -0.114 0.000 1.022 10 Y CB -2.362 35.907 38.460 -0.318 0.000 1.179 10 Y HN 0.288 nan 8.280 nan 0.000 0.541 11 F N 0.931 120.729 119.950 -0.254 0.000 2.054 11 F HA -0.398 4.129 4.527 0.000 0.000 0.294 11 F C 2.284 177.939 175.800 -0.241 0.000 1.126 11 F CA 2.443 60.308 58.000 -0.225 0.000 1.226 11 F CB -1.048 37.934 39.000 -0.029 0.000 0.947 11 F HN 0.398 nan 8.300 nan 0.000 0.509 12 F N -0.452 119.137 119.950 -0.602 0.000 2.126 12 F HA -0.264 4.263 4.527 0.000 0.000 0.299 12 F C 2.540 177.841 175.800 -0.831 0.000 1.096 12 F CA 0.484 57.807 58.000 -1.128 0.000 1.255 12 F CB -0.911 37.632 39.000 -0.761 0.000 0.997 12 F HN 0.161 nan 8.300 nan 0.000 0.479 13 A N -0.489 122.189 122.820 -0.236 0.000 1.929 13 A HA -0.201 4.119 4.320 0.000 0.000 0.216 13 A C 2.093 179.561 177.584 -0.192 0.000 1.176 13 A CA 1.252 53.216 52.037 -0.121 0.000 0.628 13 A CB -0.722 18.313 19.000 0.059 0.000 0.816 13 A HN 0.417 nan 8.150 nan 0.000 0.444 14 Q N -0.150 119.349 119.800 -0.501 0.000 2.079 14 Q HA -0.108 4.232 4.340 0.000 0.000 0.200 14 Q C 1.994 177.717 176.000 -0.461 0.000 0.974 14 Q CA 1.731 57.159 55.803 -0.624 0.000 0.840 14 Q CB -0.169 27.928 28.738 -1.068 0.000 0.898 14 Q HN 0.409 nan 8.270 nan 0.000 0.430 15 V N 1.724 121.227 119.914 -0.685 0.000 2.282 15 V HA -0.277 3.843 4.120 0.000 0.000 0.249 15 V C 2.278 178.114 176.094 -0.430 0.000 1.057 15 V CA 2.023 63.835 62.300 -0.813 0.000 1.032 15 V CB -0.600 30.525 31.823 -1.163 0.000 0.645 15 V HN 0.390 nan 8.190 nan 0.000 0.447 16 E N 0.030 120.076 120.200 -0.256 0.000 2.085 16 E HA -0.251 4.099 4.350 0.000 0.000 0.194 16 E C 2.204 178.853 176.600 0.081 0.000 0.994 16 E CA 1.483 57.888 56.400 0.009 0.000 0.801 16 E CB -0.265 29.516 29.700 0.135 0.000 0.743 16 E HN 0.720 nan 8.360 nan 0.000 0.453 17 E N 0.322 120.565 120.200 0.072 0.000 2.110 17 E HA -0.118 4.232 4.350 0.000 0.000 0.193 17 E C 2.239 178.832 176.600 -0.012 0.000 0.988 17 E CA 0.903 57.360 56.400 0.095 0.000 0.804 17 E CB 0.039 29.812 29.700 0.122 0.000 0.745 17 E HN 0.037 nan 8.360 nan 0.000 0.458 18 V N 1.451 121.328 119.914 -0.060 0.000 2.343 18 V HA -0.237 3.883 4.120 0.000 0.000 0.247 18 V C 2.225 178.311 176.094 -0.013 0.000 1.051 18 V CA 1.415 63.700 62.300 -0.024 0.000 1.036 18 V CB -0.332 31.494 31.823 0.006 0.000 0.654 18 V HN 0.275 nan 8.190 nan 0.000 0.451 19 L N -0.277 120.920 121.223 -0.043 0.000 2.179 19 L HA 0.019 4.359 4.340 0.000 0.000 0.208 19 L C 0.645 177.445 176.870 -0.117 0.000 1.096 19 L CA 1.063 55.882 54.840 -0.034 0.000 0.779 19 L CB -0.242 41.806 42.059 -0.018 0.000 0.922 19 L HN 0.426 nan 8.230 nan 0.000 0.443 20 N N 0.098 118.660 118.700 -0.231 0.000 2.851 20 N HA 0.179 4.919 4.740 0.000 0.000 0.248 20 N C -2.087 173.207 175.510 -0.361 0.000 1.221 20 N CA -1.087 51.697 53.050 -0.444 0.000 0.847 20 N CB 1.437 39.285 38.487 -1.064 0.000 1.150 20 N HN -0.107 nan 8.380 nan 0.000 0.507 21 P HA -0.181 nan 4.420 nan 0.000 0.218 21 P C 1.108 178.375 177.300 -0.055 0.000 1.146 21 P CA 1.330 64.383 63.100 -0.078 0.000 0.820 21 P CB 0.300 31.971 31.700 -0.050 0.000 0.778 22 Q N -2.334 117.399 119.800 -0.111 0.000 2.515 22 Q HA -0.062 4.278 4.340 0.000 0.000 0.212 22 Q C 1.472 177.537 176.000 0.109 0.000 0.970 22 Q CA 0.816 56.604 55.803 -0.025 0.000 0.941 22 Q CB -0.353 28.359 28.738 -0.044 0.000 0.998 22 Q HN 0.571 nan 8.270 nan 0.000 0.518 23 Y N 0.682 120.984 120.300 0.003 0.000 2.476 23 Y HA 0.070 4.620 4.550 0.000 0.000 0.283 23 Y C 1.120 177.023 175.900 0.007 0.000 1.109 23 Y CA -0.444 57.655 58.100 -0.001 0.000 1.246 23 Y CB 0.614 39.070 38.460 -0.006 0.000 1.068 23 Y HN -0.044 nan 8.280 nan 0.000 0.552 24 K N 0.586 121.091 120.400 0.175 0.000 2.484 24 K HA 0.063 4.383 4.320 0.000 0.000 0.280 24 K C 0.979 177.629 176.600 0.083 0.000 1.013 24 K CA 1.159 57.518 56.287 0.120 0.000 1.029 24 K CB 0.219 32.773 32.500 0.092 0.000 0.902 24 K HN 0.450 nan 8.250 nan 0.000 0.481 25 G N 3.028 111.866 108.800 0.063 0.000 2.199 25 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 25 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 25 G C -0.328 174.585 174.900 0.022 0.000 0.982 25 G CA 0.279 45.401 45.100 0.037 0.000 0.632 25 G HN 0.562 nan 8.290 nan 0.000 0.529 26 K N 0.772 121.186 120.400 0.024 0.000 2.208 26 K HA 0.538 4.858 4.320 0.000 0.000 0.247 26 K C -2.869 173.699 176.600 -0.054 0.000 0.953 26 K CA -2.243 54.041 56.287 -0.006 0.000 0.837 26 K CB 2.174 34.680 32.500 0.011 0.000 1.131 26 K HN -0.078 nan 8.250 nan 0.000 0.431 27 P HA 0.046 nan 4.420 nan 0.000 0.267 27 P C -1.186 175.985 177.300 -0.215 0.000 1.209 27 P CA -0.184 62.836 63.100 -0.133 0.000 0.763 27 P CB 0.405 32.035 31.700 -0.116 0.000 0.816 28 L N 5.077 126.153 121.223 -0.246 0.000 2.408 28 L HA 0.591 4.931 4.340 0.000 0.000 0.268 28 L C -1.411 175.265 176.870 -0.323 0.000 0.986 28 L CA -0.647 53.993 54.840 -0.333 0.000 0.820 28 L CB 2.362 44.249 42.059 -0.287 0.000 1.303 28 L HN 0.060 nan 8.230 nan 0.000 0.411 29 V N 5.247 124.914 119.914 -0.413 0.000 2.525 29 V HA 0.498 4.618 4.120 0.000 0.000 0.299 29 V C -0.538 175.475 176.094 -0.135 0.000 1.034 29 V CA -0.743 61.383 62.300 -0.290 0.000 0.863 29 V CB 1.958 33.527 31.823 -0.424 0.000 0.999 29 V HN 0.513 nan 8.190 nan 0.000 0.423 30 V N 3.775 123.671 119.914 -0.031 0.000 2.465 30 V HA 0.345 4.465 4.120 0.000 0.000 0.279 30 V C 0.087 176.245 176.094 0.107 0.000 1.045 30 V CA -0.278 62.061 62.300 0.065 0.000 0.938 30 V CB 1.366 33.260 31.823 0.120 0.000 0.986 30 V HN 1.000 nan 8.190 nan 0.000 0.467 31 C N 4.850 124.234 119.300 0.140 0.000 2.355 31 C HA 0.731 5.191 4.460 0.000 0.000 0.332 31 C C 0.206 175.261 174.990 0.109 0.000 1.255 31 C CA -0.733 58.346 59.018 0.103 0.000 1.792 31 C CB 1.125 28.947 27.740 0.138 0.000 2.300 31 C HN 0.703 nan 8.230 nan 0.000 0.515 32 V N 3.724 123.625 119.914 -0.022 0.000 2.604 32 V HA 0.669 4.789 4.120 0.000 0.000 0.305 32 V C -1.672 174.319 176.094 -0.171 0.000 1.043 32 V CA -0.272 62.050 62.300 0.036 0.000 0.888 32 V CB 1.633 33.509 31.823 0.088 0.000 0.995 32 V HN 0.842 nan 8.190 nan 0.000 0.429 33 Y N 4.480 124.810 120.300 0.050 0.000 2.409 33 Y HA 0.790 5.340 4.550 -0.000 0.000 0.343 33 Y C 0.451 176.371 175.900 0.033 0.000 0.973 33 Y CA -0.068 58.053 58.100 0.035 0.000 1.064 33 Y CB 2.317 40.792 38.460 0.025 0.000 1.207 33 Y HN 0.859 nan 8.280 nan 0.000 0.452 40 S N 0.279 116.100 115.700 0.201 0.000 2.566 40 S HA 0.847 5.317 4.470 0.000 0.000 0.298 40 S C -0.016 174.590 174.600 0.009 0.000 1.083 40 S CA -0.157 58.130 58.200 0.146 0.000 0.978 40 S CB 1.864 65.095 63.200 0.052 0.000 1.073 40 S HN 0.922 nan 8.310 nan 0.000 0.491 41 G N -0.261 108.410 108.800 -0.215 0.000 2.448 41 G HA2 0.785 4.745 3.960 0.000 0.000 0.324 41 G HA3 0.785 4.745 3.960 0.000 0.000 0.324 41 G C -0.846 173.836 174.900 -0.363 0.000 1.203 41 G CA -0.767 43.913 45.100 -0.701 0.000 0.954 41 G HN 1.191 nan 8.290 nan 0.000 0.480 42 A N 0.542 123.159 122.820 -0.339 0.000 2.527 42 A HA 0.768 5.088 4.320 0.000 0.000 0.293 42 A C -0.552 176.971 177.584 -0.100 0.000 1.117 42 A CA -0.552 51.392 52.037 -0.156 0.000 0.723 42 A CB 1.517 20.461 19.000 -0.094 0.000 1.313 42 A HN 1.066 nan 8.150 nan 0.000 0.411 43 V N 1.408 121.302 119.914 -0.033 0.000 2.572 43 V HA 0.351 4.471 4.120 0.000 0.000 0.291 43 V C 1.321 177.421 176.094 0.010 0.000 1.039 43 V CA 0.927 63.231 62.300 0.006 0.000 1.055 43 V CB 0.647 32.476 31.823 0.009 0.000 0.969 43 V HN 1.187 nan 8.190 nan 0.000 0.482 44 A N 4.472 127.320 122.820 0.046 0.000 1.887 44 A HA 0.323 4.643 4.320 0.000 0.000 0.210 44 A C 0.951 178.543 177.584 0.013 0.000 1.221 44 A CA 0.708 52.796 52.037 0.085 0.000 0.635 44 A CB 0.248 19.393 19.000 0.243 0.000 0.881 44 A HN 0.706 nan 8.150 nan 0.000 0.456 45 T N -0.742 113.821 114.554 0.014 0.000 2.956 45 T HA 0.642 4.992 4.350 0.000 0.000 0.312 45 T C -0.924 173.739 174.700 -0.062 0.000 1.151 45 T CA 0.164 62.230 62.100 -0.056 0.000 1.024 45 T CB 1.724 70.540 68.868 -0.086 0.000 1.140 45 T HN 0.758 nan 8.240 nan 0.000 0.473 46 A N 2.994 125.750 122.820 -0.106 0.000 2.365 46 A HA 0.805 5.125 4.320 0.000 0.000 0.318 46 A C 0.073 177.523 177.584 -0.222 0.000 1.091 46 A CA -0.947 51.002 52.037 -0.147 0.000 0.763 46 A CB 0.868 19.783 19.000 -0.142 0.000 1.248 46 A HN 0.840 nan 8.150 nan 0.000 0.442 47 N N 0.562 119.120 118.700 -0.236 0.000 2.366 47 N HA 0.152 4.892 4.740 0.000 0.000 0.277 47 N C 0.429 175.581 175.510 -0.597 0.000 1.275 47 N CA 0.015 52.786 53.050 -0.466 0.000 0.964 47 N CB -0.189 38.149 38.487 -0.248 0.000 1.167 47 N HN 0.587 nan 8.380 nan 0.000 0.568 48 Y N -0.858 119.167 120.300 -0.459 0.000 2.224 48 Y HA -0.110 4.440 4.550 0.000 0.000 0.289 48 Y C 2.038 177.831 175.900 -0.178 0.000 1.146 48 Y CA 1.437 59.365 58.100 -0.287 0.000 1.182 48 Y CB -0.113 38.166 38.460 -0.301 0.000 0.983 48 Y HN 0.527 nan 8.280 nan 0.000 0.524 49 E N 0.166 120.335 120.200 -0.052 0.000 2.160 49 E HA -0.214 4.136 4.350 0.000 0.000 0.195 49 E C 2.226 178.787 176.600 -0.064 0.000 0.991 49 E CA 1.282 57.657 56.400 -0.043 0.000 0.810 49 E CB -0.383 29.288 29.700 -0.049 0.000 0.742 49 E HN 0.473 nan 8.360 nan 0.000 0.466 50 A N 0.492 123.245 122.820 -0.112 0.000 1.935 50 A HA -0.049 4.271 4.320 0.000 0.000 0.214 50 A C 1.958 179.494 177.584 -0.079 0.000 1.178 50 A CA 0.859 52.829 52.037 -0.111 0.000 0.640 50 A CB -0.142 18.760 19.000 -0.165 0.000 0.825 50 A HN 0.058 nan 8.150 nan 0.000 0.447 51 R N -0.187 120.260 120.500 -0.088 0.000 2.115 51 R HA -0.084 4.256 4.340 0.000 0.000 0.230 51 R C 2.133 178.430 176.300 -0.004 0.000 1.111 51 R CA 1.395 57.468 56.100 -0.046 0.000 0.976 51 R CB -0.239 30.036 30.300 -0.043 0.000 0.870 51 R HN 0.528 nan 8.270 nan 0.000 0.445 52 K N 1.178 121.580 120.400 0.004 0.000 2.280 52 K HA -0.084 4.236 4.320 0.000 0.000 0.202 52 K C 1.420 178.020 176.600 -0.001 0.000 1.047 52 K CA 0.937 57.229 56.287 0.009 0.000 0.942 52 K CB 0.125 32.630 32.500 0.008 0.000 0.739 52 K HN 0.176 nan 8.250 nan 0.000 0.457 53 L N -0.923 120.295 121.223 -0.009 0.000 2.592 53 L HA 0.199 4.539 4.340 0.000 0.000 0.227 53 L C 1.051 177.921 176.870 0.000 0.000 1.127 53 L CA 0.408 55.245 54.840 -0.004 0.000 0.884 53 L CB 0.550 42.605 42.059 -0.006 0.000 1.065 53 L HN 0.474 nan 8.230 nan 0.000 0.457 54 G N -0.117 108.682 108.800 -0.002 0.000 2.163 54 G HA2 -0.216 3.744 3.960 0.000 0.000 0.213 54 G HA3 -0.216 3.744 3.960 0.000 0.000 0.213 54 G C 0.149 175.048 174.900 -0.002 0.000 0.991 54 G CA -0.213 44.888 45.100 0.001 0.000 0.653 54 G HN 0.039 nan 8.290 nan 0.000 0.518 55 V N 1.111 121.019 119.914 -0.010 0.000 2.555 55 V HA 0.516 4.636 4.120 0.000 0.000 0.286 55 V C 0.571 176.650 176.094 -0.024 0.000 1.044 55 V CA 0.319 62.613 62.300 -0.010 0.000 1.026 55 V CB 1.324 33.134 31.823 -0.022 0.000 0.981 55 V HN 0.348 nan 8.190 nan 0.000 0.480 56 K N 2.764 123.154 120.400 -0.015 0.000 2.426 56 K HA 0.740 5.060 4.320 0.000 0.000 0.251 56 K C -0.348 176.239 176.600 -0.022 0.000 0.941 56 K CA -0.750 55.524 56.287 -0.021 0.000 0.808 56 K CB 2.243 34.736 32.500 -0.011 0.000 1.265 56 K HN 0.765 nan 8.250 nan 0.000 0.432 57 A N 0.815 123.617 122.820 -0.031 0.000 2.567 57 A HA 0.357 4.678 4.320 0.000 0.000 0.240 57 A C 1.222 178.796 177.584 -0.017 0.000 1.053 57 A CA 1.446 53.465 52.037 -0.029 0.000 0.755 57 A CB -0.888 18.088 19.000 -0.040 0.000 0.978 57 A HN 0.991 nan 8.150 nan 0.000 0.507 58 G N 1.231 110.023 108.800 -0.014 0.000 2.241 58 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 58 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 58 G C 0.468 175.360 174.900 -0.015 0.000 0.998 58 G CA 0.391 45.483 45.100 -0.013 0.000 0.621 58 G HN 1.270 nan 8.290 nan 0.000 0.519 59 M N 2.411 122.004 119.600 -0.011 0.000 2.239 59 M HA 0.448 4.928 4.480 0.000 0.000 0.348 59 M C -2.110 174.179 176.300 -0.018 0.000 1.239 59 M CA -1.350 53.945 55.300 -0.009 0.000 1.114 59 M CB 0.666 33.267 32.600 0.001 0.000 1.641 59 M HN -0.021 nan 8.290 nan 0.000 0.453 60 P HA -0.033 nan 4.420 nan 0.000 0.268 60 P C 0.595 177.870 177.300 -0.042 0.000 1.204 60 P CA -0.281 62.793 63.100 -0.042 0.000 0.768 60 P CB 0.332 32.012 31.700 -0.034 0.000 0.842 61 I N 2.803 123.330 120.570 -0.072 0.000 2.248 61 I HA -0.236 3.934 4.170 0.000 0.000 0.248 61 I C 2.113 178.168 176.117 -0.104 0.000 1.107 61 I CA 1.663 62.914 61.300 -0.081 0.000 1.373 61 I CB -1.130 36.793 38.000 -0.128 0.000 1.055 61 I HN 0.472 nan 8.210 nan 0.000 0.418 62 I N 0.474 120.995 120.570 -0.082 0.000 2.163 62 I HA -0.320 3.850 4.170 0.000 0.000 0.243 62 I C 2.377 178.463 176.117 -0.051 0.000 1.085 62 I CA 1.458 62.715 61.300 -0.071 0.000 1.347 62 I CB -0.309 37.664 38.000 -0.044 0.000 1.044 62 I HN 0.112 nan 8.210 nan 0.000 0.408 63 K N 0.702 121.084 120.400 -0.031 0.000 2.288 63 K HA 0.023 4.343 4.320 0.000 0.000 0.201 63 K C 1.961 178.562 176.600 0.003 0.000 1.048 63 K CA 1.050 57.329 56.287 -0.013 0.000 0.956 63 K CB -0.257 32.238 32.500 -0.008 0.000 0.746 63 K HN 0.312 nan 8.250 nan 0.000 0.461 64 A N 0.213 123.040 122.820 0.013 0.000 1.872 64 A HA -0.096 4.224 4.320 0.000 0.000 0.214 64 A C 2.068 179.708 177.584 0.094 0.000 1.187 64 A CA 1.313 53.397 52.037 0.077 0.000 0.614 64 A CB -0.360 18.735 19.000 0.157 0.000 0.826 64 A HN 0.200 nan 8.150 nan 0.000 0.442 65 M N -0.611 118.977 119.600 -0.021 0.000 2.159 65 M HA -0.223 4.257 4.480 0.000 0.000 0.263 65 M C 2.343 178.643 176.300 -0.001 0.000 1.063 65 M CA 1.494 56.757 55.300 -0.061 0.000 1.110 65 M CB -0.423 32.040 32.600 -0.229 0.000 1.374 65 M HN 0.497 nan 8.290 nan 0.000 0.411 66 Q N 0.310 120.105 119.800 -0.009 0.000 2.124 66 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 66 Q C 1.970 177.980 176.000 0.016 0.000 0.977 66 Q CA 1.505 57.308 55.803 -0.000 0.000 0.850 66 Q CB -0.240 28.495 28.738 -0.006 0.000 0.901 66 Q HN 0.736 nan 8.270 nan 0.000 0.429 67 I N -4.267 116.319 120.570 0.028 0.000 3.462 67 I HA 0.297 4.467 4.170 0.000 0.000 0.290 67 I C 0.858 176.999 176.117 0.041 0.000 1.236 67 I CA 0.167 61.484 61.300 0.029 0.000 1.418 67 I CB 0.473 38.487 38.000 0.023 0.000 1.102 67 I HN -0.128 nan 8.210 nan 0.000 0.441 68 A N 1.645 124.509 122.820 0.074 0.000 3.297 68 A HA 0.569 4.889 4.320 0.000 0.000 0.304 68 A C -1.942 175.729 177.584 0.145 0.000 0.963 68 A CA -0.996 51.093 52.037 0.087 0.000 0.935 68 A CB -0.274 18.770 19.000 0.073 0.000 1.093 68 A HN 0.087 nan 8.150 nan 0.000 0.480 69 P HA -0.173 nan 4.420 nan 0.000 0.216 69 P C 1.672 179.040 177.300 0.113 0.000 1.150 69 P CA 1.964 65.122 63.100 0.096 0.000 0.837 69 P CB 0.233 31.961 31.700 0.047 0.000 0.786 70 S N -1.827 113.917 115.700 0.074 0.000 2.607 70 S HA 0.258 4.728 4.470 0.000 0.000 0.224 70 S C 0.981 175.599 174.600 0.029 0.000 0.969 70 S CA -0.150 58.080 58.200 0.049 0.000 0.927 70 S CB -0.932 62.282 63.200 0.024 0.000 0.772 70 S HN 0.076 nan 8.310 nan 0.000 0.533 71 A N 1.321 124.161 122.820 0.033 0.000 2.313 71 A HA 0.651 4.971 4.320 0.000 0.000 0.261 71 A C 0.098 177.580 177.584 -0.170 0.000 1.090 71 A CA -0.639 51.309 52.037 -0.147 0.000 0.807 71 A CB 0.107 18.891 19.000 -0.359 0.000 1.055 71 A HN 0.541 nan 8.150 nan 0.000 0.492 72 I N 0.589 120.971 120.570 -0.314 0.000 2.353 72 I HA 0.262 4.432 4.170 0.000 0.000 0.293 72 I C -1.252 174.609 176.117 -0.426 0.000 0.992 72 I CA -0.126 61.030 61.300 -0.240 0.000 1.268 72 I CB 0.928 38.747 38.000 -0.302 0.000 1.387 72 I HN 0.550 nan 8.210 nan 0.000 0.478 73 Y N 5.809 126.057 120.300 -0.086 0.000 2.334 73 Y HA 0.480 5.030 4.550 0.000 0.000 0.336 73 Y C 0.155 176.036 175.900 -0.031 0.000 0.960 73 Y CA -0.848 57.220 58.100 -0.054 0.000 1.164 73 Y CB 1.585 40.039 38.460 -0.011 0.000 1.155 73 Y HN 0.305 nan 8.280 nan 0.000 0.478 74 V N 1.839 121.784 119.914 0.053 0.000 3.019 74 V HA 0.827 4.947 4.120 0.000 0.000 0.317 74 V C -2.834 173.338 176.094 0.129 0.000 1.094 74 V CA -3.023 59.322 62.300 0.076 0.000 1.000 74 V CB 2.331 34.172 31.823 0.029 0.000 1.060 74 V HN 0.485 nan 8.190 nan 0.000 0.443 75 P HA 0.328 nan 4.420 nan 0.000 0.284 75 P C -0.564 176.812 177.300 0.127 0.000 1.258 75 P CA -0.729 62.460 63.100 0.148 0.000 0.824 75 P CB 1.293 33.053 31.700 0.100 0.000 1.038 76 M N 2.987 122.672 119.600 0.141 0.000 2.238 76 M HA 0.071 4.551 4.480 0.000 0.000 0.350 76 M C 0.399 176.650 176.300 -0.083 0.000 1.321 76 M CA 0.552 55.917 55.300 0.107 0.000 1.097 76 M CB 0.063 32.739 32.600 0.127 0.000 1.713 76 M HN 0.227 nan 8.290 nan 0.000 0.455 77 R N 4.178 124.461 120.500 -0.361 0.000 2.868 77 R HA 0.139 4.479 4.340 0.000 0.000 0.289 77 R C 0.628 176.244 176.300 -1.140 0.000 1.443 77 R CA -0.282 55.472 56.100 -0.577 0.000 1.651 77 R CB 0.470 30.514 30.300 -0.427 0.000 1.242 77 R HN 0.787 nan 8.270 nan 0.000 0.621 78 K N 1.625 121.568 120.400 -0.761 0.000 2.052 78 K HA -0.181 4.139 4.320 0.000 0.000 0.215 78 K C -0.938 175.393 176.600 -0.448 0.000 1.053 78 K CA 1.998 57.914 56.287 -0.617 0.000 0.934 78 K CB -0.365 31.998 32.500 -0.229 0.000 0.717 78 K HN 0.145 nan 8.250 nan 0.000 0.450 79 P HA -0.202 nan 4.420 nan 0.000 0.216 79 P C 1.044 178.264 177.300 -0.133 0.000 1.154 79 P CA 1.558 64.565 63.100 -0.155 0.000 0.865 79 P CB -0.011 31.615 31.700 -0.123 0.000 0.789 80 I N -2.685 117.727 120.570 -0.264 0.000 2.315 80 I HA -0.251 3.919 4.170 0.000 0.000 0.248 80 I C 2.192 178.359 176.117 0.082 0.000 1.117 80 I CA 1.465 62.704 61.300 -0.103 0.000 1.404 80 I CB -0.706 37.186 38.000 -0.180 0.000 1.071 80 I HN 0.023 nan 8.210 nan 0.000 0.419 81 Y N 0.859 121.109 120.300 -0.083 0.000 2.263 81 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 81 Y C 2.534 178.615 175.900 0.303 0.000 1.130 81 Y CA 0.308 58.374 58.100 -0.056 0.000 1.179 81 Y CB -0.335 37.933 38.460 -0.319 0.000 0.998 81 Y HN 0.164 nan 8.280 nan 0.000 0.532 82 E N 0.764 121.141 120.200 0.295 0.000 2.110 82 E HA -0.209 4.141 4.350 0.000 0.000 0.193 82 E C 2.433 179.195 176.600 0.268 0.000 0.988 82 E CA 0.856 57.420 56.400 0.273 0.000 0.804 82 E CB -0.204 29.581 29.700 0.143 0.000 0.745 82 E HN 0.477 nan 8.360 nan 0.000 0.458 83 A N 0.848 123.809 122.820 0.234 0.000 1.877 83 A HA -0.184 4.136 4.320 0.000 0.000 0.216 83 A C 1.898 179.631 177.584 0.249 0.000 1.186 83 A CA 1.210 53.361 52.037 0.192 0.000 0.620 83 A CB -0.728 18.360 19.000 0.145 0.000 0.822 83 A HN 0.157 nan 8.150 nan 0.000 0.443 84 F N 0.170 120.231 119.950 0.185 0.000 2.102 84 F HA -0.141 4.386 4.527 0.000 0.000 0.298 84 F C 3.033 178.998 175.800 0.275 0.000 1.105 84 F CA 1.584 59.716 58.000 0.220 0.000 1.239 84 F CB -0.672 38.487 39.000 0.266 0.000 0.991 84 F HN 0.269 nan 8.300 nan 0.000 0.474 85 S N 0.017 116.103 115.700 0.643 0.000 2.359 85 S HA -0.258 4.212 4.470 0.000 0.000 0.224 85 S C 2.216 176.975 174.600 0.265 0.000 1.035 85 S CA 1.723 60.191 58.200 0.446 0.000 1.018 85 S CB -0.600 62.852 63.200 0.420 0.000 0.876 85 S HN 0.403 nan 8.310 nan 0.000 0.448 86 N N 0.684 119.514 118.700 0.218 0.000 2.061 86 N HA -0.143 4.597 4.740 0.000 0.000 0.193 86 N C 2.064 177.628 175.510 0.090 0.000 1.030 86 N CA 1.430 54.559 53.050 0.131 0.000 0.856 86 N CB -0.275 38.275 38.487 0.106 0.000 1.023 86 N HN 0.424 nan 8.380 nan 0.000 0.424 87 R N 0.382 120.922 120.500 0.067 0.000 2.081 87 R HA 0.034 4.374 4.340 0.000 0.000 0.235 87 R C 2.366 178.678 176.300 0.019 0.000 1.131 87 R CA 0.960 57.066 56.100 0.010 0.000 0.960 87 R CB -0.107 30.153 30.300 -0.067 0.000 0.856 87 R HN 0.272 nan 8.270 nan 0.000 0.436 88 I N -0.070 120.523 120.570 0.038 0.000 2.202 88 I HA -0.278 3.892 4.170 0.000 0.000 0.242 88 I C 2.043 178.213 176.117 0.088 0.000 1.091 88 I CA 0.866 62.175 61.300 0.015 0.000 1.368 88 I CB -0.196 37.732 38.000 -0.121 0.000 1.058 88 I HN 0.158 nan 8.210 nan 0.000 0.410 89 M N 0.305 119.987 119.600 0.136 0.000 2.108 89 M HA -0.234 4.246 4.480 0.000 0.000 0.261 89 M C 1.947 178.295 176.300 0.079 0.000 1.066 89 M CA 1.865 57.234 55.300 0.115 0.000 1.107 89 M CB -1.789 30.873 32.600 0.103 0.000 1.356 89 M HN 0.323 nan 8.290 nan 0.000 0.406 90 N N -0.000 118.738 118.700 0.064 0.000 2.223 90 N HA -0.149 4.591 4.740 0.000 0.000 0.185 90 N C 1.620 177.158 175.510 0.047 0.000 1.016 90 N CA 0.494 53.571 53.050 0.045 0.000 0.863 90 N CB 0.032 38.536 38.487 0.029 0.000 0.983 90 N HN 0.069 nan 8.380 nan 0.000 0.429 91 L N 1.062 122.318 121.223 0.056 0.000 2.056 91 L HA -0.050 4.290 4.340 0.000 0.000 0.207 91 L C 1.787 178.751 176.870 0.157 0.000 1.078 91 L CA 1.319 56.207 54.840 0.081 0.000 0.749 91 L CB -0.418 41.677 42.059 0.061 0.000 0.901 91 L HN 0.204 nan 8.230 nan 0.000 0.433 92 L N -0.827 120.476 121.223 0.133 0.000 2.046 92 L HA -0.243 4.097 4.340 0.000 0.000 0.208 92 L C 2.303 179.272 176.870 0.164 0.000 1.077 92 L CA 1.500 56.435 54.840 0.158 0.000 0.747 92 L CB -0.849 41.261 42.059 0.085 0.000 0.896 92 L HN 0.394 nan 8.230 nan 0.000 0.432 93 N N 0.846 119.604 118.700 0.096 0.000 2.096 93 N HA -0.253 4.487 4.740 0.000 0.000 0.195 93 N C 1.623 177.153 175.510 0.034 0.000 1.017 93 N CA 1.613 54.699 53.050 0.060 0.000 0.870 93 N CB -0.057 38.454 38.487 0.040 0.000 1.024 93 N HN 0.209 nan 8.380 nan 0.000 0.434 94 K N -1.384 119.014 120.400 -0.003 0.000 2.442 94 K HA -0.109 4.211 4.320 0.000 0.000 0.198 94 K C 0.392 176.832 176.600 -0.266 0.000 1.042 94 K CA 0.936 57.137 56.287 -0.145 0.000 0.958 94 K CB -0.162 32.200 32.500 -0.230 0.000 0.766 94 K HN 0.595 nan 8.250 nan 0.000 0.474 95 H N -1.176 117.895 119.070 0.001 0.000 2.784 95 H HA 0.307 4.863 4.556 0.000 0.000 0.273 95 H C -0.174 175.155 175.328 0.001 0.000 1.112 95 H CA -0.206 55.841 56.048 -0.003 0.000 1.162 95 H CB 0.893 30.651 29.762 -0.008 0.000 1.586 95 H HN 0.078 nan 8.280 nan 0.000 0.548 96 A N 0.213 123.095 122.820 0.102 0.000 2.350 96 A HA 0.309 4.629 4.320 0.000 0.000 0.324 96 A C 0.229 177.840 177.584 0.045 0.000 1.118 96 A CA -0.710 51.370 52.037 0.073 0.000 0.783 96 A CB 1.135 20.180 19.000 0.076 0.000 1.236 96 A HN 0.146 nan 8.150 nan 0.000 0.457 97 D N 0.398 120.821 120.400 0.039 0.000 2.144 97 D HA 0.005 4.645 4.640 0.000 0.000 0.200 97 D C 0.460 176.779 176.300 0.031 0.000 0.978 97 D CA 1.563 55.580 54.000 0.027 0.000 0.833 97 D CB 0.250 41.062 40.800 0.021 0.000 0.961 97 D HN 0.565 nan 8.370 nan 0.000 0.470 98 K N -0.407 120.018 120.400 0.041 0.000 2.542 98 K HA 0.484 4.804 4.320 0.000 0.000 0.259 98 K C -1.989 174.646 176.600 0.057 0.000 0.932 98 K CA -0.597 55.717 56.287 0.043 0.000 0.820 98 K CB 2.280 34.805 32.500 0.040 0.000 1.345 98 K HN -0.106 nan 8.250 nan 0.000 0.432 99 I N 2.395 123.001 120.570 0.059 0.000 2.533 99 I HA 0.305 4.475 4.170 0.000 0.000 0.290 99 I C -1.298 174.870 176.117 0.086 0.000 1.056 99 I CA -0.490 60.858 61.300 0.079 0.000 1.057 99 I CB 1.802 39.845 38.000 0.072 0.000 1.240 99 I HN 0.748 nan 8.210 nan 0.000 0.423 100 E N 7.071 127.350 120.200 0.131 0.000 2.073 100 E HA 0.306 4.656 4.350 0.000 0.000 0.269 100 E C -1.424 175.278 176.600 0.170 0.000 0.917 100 E CA -0.614 55.870 56.400 0.140 0.000 0.757 100 E CB 1.515 31.298 29.700 0.138 0.000 1.111 100 E HN 0.463 nan 8.360 nan 0.000 0.410 101 V N 5.215 125.189 119.914 0.101 0.000 2.338 101 V HA 0.092 4.212 4.120 0.000 0.000 0.255 101 V C 1.125 177.266 176.094 0.079 0.000 1.082 101 V CA 0.404 62.743 62.300 0.065 0.000 0.951 101 V CB 0.317 32.166 31.823 0.043 0.000 1.102 101 V HN 0.846 nan 8.190 nan 0.000 0.489 102 A N 4.361 127.253 122.820 0.120 0.000 2.014 102 A HA 0.181 4.501 4.320 0.000 0.000 0.218 102 A C 1.173 178.790 177.584 0.055 0.000 1.163 102 A CA 1.249 53.365 52.037 0.132 0.000 0.652 102 A CB 0.008 19.174 19.000 0.277 0.000 0.808 102 A HN 0.995 nan 8.150 nan 0.000 0.449 103 S N -3.189 112.506 115.700 -0.007 0.000 2.669 103 S HA 0.332 4.802 4.470 0.000 0.000 0.266 103 S C 0.500 175.055 174.600 -0.075 0.000 1.149 103 S CA 0.067 58.254 58.200 -0.021 0.000 0.842 103 S CB -0.187 62.997 63.200 -0.026 0.000 1.160 103 S HN 0.404 nan 8.310 nan 0.000 0.487 104 I N 1.095 121.654 120.570 -0.018 0.000 2.567 104 I HA -0.111 4.059 4.170 0.000 0.000 0.257 104 I C 0.693 176.644 176.117 -0.277 0.000 1.184 104 I CA 2.257 63.566 61.300 0.014 0.000 1.451 104 I CB -0.180 37.977 38.000 0.261 0.000 1.089 104 I HN 0.787 nan 8.210 nan 0.000 0.441 105 D N -0.962 119.141 120.400 -0.496 0.000 2.563 105 D HA 0.156 4.796 4.640 0.000 0.000 0.237 105 D C -0.197 175.353 176.300 -1.249 0.000 1.282 105 D CA -0.218 53.086 54.000 -1.160 0.000 0.816 105 D CB -0.110 40.251 40.800 -0.733 0.000 1.066 105 D HN 0.317 nan 8.370 nan 0.000 0.501 106 E N 0.176 119.924 120.200 -0.754 0.000 2.256 106 E HA 0.735 5.085 4.350 0.000 0.000 0.268 106 E C -1.339 175.018 176.600 -0.405 0.000 0.877 106 E CA -1.095 54.965 56.400 -0.567 0.000 0.757 106 E CB 2.426 32.032 29.700 -0.157 0.000 1.183 106 E HN 0.210 nan 8.360 nan 0.000 0.418 107 A N 2.790 125.308 122.820 -0.504 0.000 2.517 107 A HA 0.588 4.908 4.320 0.000 0.000 0.297 107 A C -1.939 175.510 177.584 -0.225 0.000 1.050 107 A CA -0.633 51.264 52.037 -0.233 0.000 0.694 107 A CB 0.763 19.663 19.000 -0.166 0.000 1.277 107 A HN 0.556 nan 8.150 nan 0.000 0.400 108 Y N 1.395 121.762 120.300 0.112 0.000 2.331 108 Y HA 0.586 5.136 4.550 0.000 0.000 0.338 108 Y C -0.359 175.578 175.900 0.062 0.000 0.976 108 Y CA -0.570 57.614 58.100 0.141 0.000 1.137 108 Y CB 1.683 40.211 38.460 0.112 0.000 1.172 108 Y HN 0.493 nan 8.280 nan 0.000 0.478 109 L N 4.083 125.417 121.223 0.186 0.000 2.287 109 L HA 0.370 4.710 4.340 0.000 0.000 0.287 109 L C -0.642 176.287 176.870 0.099 0.000 1.022 109 L CA -0.473 54.434 54.840 0.113 0.000 0.814 109 L CB 1.054 43.151 42.059 0.064 0.000 1.217 109 L HN 0.522 nan 8.230 nan 0.000 0.420 110 D N 1.636 122.084 120.400 0.080 0.000 2.295 110 D HA 0.373 5.013 4.640 0.000 0.000 0.248 110 D C 0.516 176.847 176.300 0.052 0.000 1.154 110 D CA 0.152 54.192 54.000 0.066 0.000 0.857 110 D CB 1.519 42.356 40.800 0.062 0.000 1.117 110 D HN 0.311 nan 8.370 nan 0.000 0.468 111 V N 0.321 120.260 119.914 0.041 0.000 3.078 111 V HA 0.159 4.279 4.120 0.000 0.000 0.344 111 V C 1.288 177.389 176.094 0.012 0.000 1.409 111 V CA -0.314 62.001 62.300 0.024 0.000 1.146 111 V CB 0.291 32.121 31.823 0.012 0.000 1.126 111 V HN 0.332 nan 8.190 nan 0.000 0.513 112 T N 1.726 116.288 114.554 0.013 0.000 2.708 112 T HA -0.138 4.212 4.350 0.000 0.000 0.266 112 T C 1.784 176.481 174.700 -0.005 0.000 1.037 112 T CA 2.575 64.675 62.100 -0.001 0.000 1.146 112 T CB -0.277 68.563 68.868 -0.046 0.000 0.865 112 T HN 0.603 nan 8.240 nan 0.000 0.435 113 N N 1.124 119.818 118.700 -0.010 0.000 2.028 113 N HA -0.059 4.681 4.740 0.000 0.000 0.194 113 N C 1.781 177.294 175.510 0.005 0.000 1.050 113 N CA 1.093 54.141 53.050 -0.004 0.000 0.848 113 N CB -0.616 37.869 38.487 -0.003 0.000 1.038 113 N HN 0.197 nan 8.380 nan 0.000 0.423 114 K N 1.010 121.415 120.400 0.010 0.000 2.148 114 K HA -0.165 4.155 4.320 0.000 0.000 0.213 114 K C 1.151 177.758 176.600 0.012 0.000 1.050 114 K CA 1.609 57.905 56.287 0.015 0.000 0.932 114 K CB -0.343 32.173 32.500 0.027 0.000 0.717 114 K HN 0.278 nan 8.250 nan 0.000 0.462 115 V N -2.855 117.063 119.914 0.007 0.000 3.085 115 V HA 0.309 4.429 4.120 0.000 0.000 0.345 115 V C -0.599 175.502 176.094 0.012 0.000 1.397 115 V CA -0.104 62.199 62.300 0.005 0.000 1.165 115 V CB -0.689 31.128 31.823 -0.010 0.000 1.153 115 V HN 0.353 nan 8.190 nan 0.000 0.495 116 E N 1.569 121.777 120.200 0.012 0.000 2.183 116 E HA -0.252 4.099 4.350 0.000 0.000 0.196 116 E C 1.398 178.014 176.600 0.027 0.000 1.364 116 E CA 0.575 56.984 56.400 0.016 0.000 0.700 116 E CB -1.488 28.221 29.700 0.015 0.000 1.106 116 E HN 1.412 nan 8.360 nan 0.000 0.347 117 G N 1.117 109.936 108.800 0.032 0.000 2.200 117 G HA2 -0.418 3.542 3.960 0.000 0.000 0.267 117 G HA3 -0.418 3.542 3.960 0.000 0.000 0.267 117 G C 0.130 175.082 174.900 0.087 0.000 0.993 117 G CA 0.515 45.651 45.100 0.060 0.000 0.701 117 G HN 0.538 nan 8.290 nan 0.000 0.524 118 N N -0.127 118.612 118.700 0.064 0.000 2.406 118 N HA 0.282 5.022 4.740 0.000 0.000 0.251 118 N C 1.179 176.747 175.510 0.097 0.000 1.069 118 N CA -0.341 52.759 53.050 0.083 0.000 0.947 118 N CB 0.244 38.762 38.487 0.051 0.000 1.111 118 N HN 0.080 nan 8.380 nan 0.000 0.497 119 F N 3.966 123.929 119.950 0.022 0.000 2.046 119 F HA -0.195 4.332 4.527 0.000 0.000 0.297 119 F C 2.127 177.935 175.800 0.013 0.000 1.123 119 F CA 1.613 59.625 58.000 0.020 0.000 1.199 119 F CB 0.067 39.080 39.000 0.022 0.000 0.972 119 F HN 0.523 nan 8.300 nan 0.000 0.474 120 E N 0.622 120.942 120.200 0.200 0.000 2.114 120 E HA -0.274 4.076 4.350 0.000 0.000 0.199 120 E C 1.871 178.458 176.600 -0.021 0.000 1.008 120 E CA 1.930 58.386 56.400 0.093 0.000 0.810 120 E CB -0.710 29.052 29.700 0.103 0.000 0.739 120 E HN 0.572 nan 8.360 nan 0.000 0.456 121 N N -1.091 117.598 118.700 -0.018 0.000 2.223 121 N HA -0.109 4.631 4.740 0.000 0.000 0.185 121 N C 1.775 177.231 175.510 -0.091 0.000 1.016 121 N CA 0.674 53.703 53.050 -0.036 0.000 0.863 121 N CB -0.177 38.304 38.487 -0.011 0.000 0.983 121 N HN 0.235 nan 8.380 nan 0.000 0.429 122 G N 1.389 110.086 108.800 -0.172 0.000 2.402 122 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 122 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 122 G C 1.480 176.234 174.900 -0.243 0.000 1.162 122 G CA 0.318 45.276 45.100 -0.237 0.000 0.777 122 G HN 0.176 nan 8.290 nan 0.000 0.539 123 I N 0.503 120.904 120.570 -0.281 0.000 2.127 123 I HA -0.188 3.982 4.170 0.000 0.000 0.241 123 I C 2.687 178.739 176.117 -0.108 0.000 1.075 123 I CA 1.670 62.859 61.300 -0.185 0.000 1.334 123 I CB -0.217 37.713 38.000 -0.116 0.000 1.040 123 I HN 0.190 nan 8.210 nan 0.000 0.405 124 E N 1.200 121.351 120.200 -0.081 0.000 2.118 124 E HA -0.259 4.091 4.350 0.000 0.000 0.195 124 E C 1.979 178.541 176.600 -0.063 0.000 0.992 124 E CA 1.247 57.615 56.400 -0.055 0.000 0.804 124 E CB -0.300 29.380 29.700 -0.035 0.000 0.741 124 E HN 0.342 nan 8.360 nan 0.000 0.458 125 L N 0.001 121.179 121.223 -0.075 0.000 2.083 125 L HA -0.012 4.328 4.340 0.000 0.000 0.209 125 L C 2.103 178.905 176.870 -0.113 0.000 1.083 125 L CA 2.141 56.934 54.840 -0.078 0.000 0.752 125 L CB -0.928 41.092 42.059 -0.066 0.000 0.899 125 L HN 0.174 nan 8.230 nan 0.000 0.433 126 A N -0.259 122.495 122.820 -0.111 0.000 1.873 126 A HA -0.237 4.083 4.320 0.000 0.000 0.215 126 A C 2.546 180.072 177.584 -0.097 0.000 1.186 126 A CA 1.701 53.672 52.037 -0.110 0.000 0.616 126 A CB -0.675 18.265 19.000 -0.100 0.000 0.823 126 A HN 0.504 nan 8.150 nan 0.000 0.442 127 R N -0.042 120.411 120.500 -0.077 0.000 2.091 127 R HA -0.191 4.149 4.340 0.000 0.000 0.238 127 R C 2.268 178.529 176.300 -0.065 0.000 1.136 127 R CA 2.043 58.107 56.100 -0.059 0.000 0.959 127 R CB -0.258 30.015 30.300 -0.044 0.000 0.856 127 R HN 0.552 nan 8.270 nan 0.000 0.437 128 K N 0.322 120.677 120.400 -0.075 0.000 2.148 128 K HA -0.099 4.221 4.320 0.000 0.000 0.204 128 K C 1.930 178.462 176.600 -0.114 0.000 1.050 128 K CA 1.350 57.592 56.287 -0.075 0.000 0.942 128 K CB -0.021 32.442 32.500 -0.063 0.000 0.724 128 K HN 0.252 nan 8.250 nan 0.000 0.446 129 I N 0.936 121.406 120.570 -0.167 0.000 2.439 129 I HA -0.229 3.941 4.170 0.000 0.000 0.251 129 I C 2.224 178.266 176.117 -0.125 0.000 1.139 129 I CA 0.950 62.123 61.300 -0.212 0.000 1.438 129 I CB -0.098 37.745 38.000 -0.261 0.000 1.085 129 I HN 0.154 nan 8.210 nan 0.000 0.427 130 K N 0.348 120.693 120.400 -0.092 0.000 1.991 130 K HA -0.272 4.048 4.320 0.000 0.000 0.212 130 K C 2.185 178.754 176.600 -0.053 0.000 1.049 130 K CA 1.674 57.924 56.287 -0.063 0.000 0.932 130 K CB -0.264 32.209 32.500 -0.045 0.000 0.717 130 K HN 0.089 nan 8.250 nan 0.000 0.441 131 Q N 1.400 121.171 119.800 -0.047 0.000 2.077 131 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 131 Q C 1.802 177.781 176.000 -0.036 0.000 0.989 131 Q CA 1.903 57.686 55.803 -0.034 0.000 0.853 131 Q CB -0.213 28.509 28.738 -0.028 0.000 0.907 131 Q HN 0.321 nan 8.270 nan 0.000 0.418 132 E N -0.730 119.443 120.200 -0.046 0.000 2.209 132 E HA -0.178 4.172 4.350 0.000 0.000 0.196 132 E C 1.732 178.309 176.600 -0.038 0.000 0.993 132 E CA 1.194 57.574 56.400 -0.034 0.000 0.819 132 E CB -0.125 29.557 29.700 -0.031 0.000 0.745 132 E HN 0.523 nan 8.360 nan 0.000 0.477 133 I N 0.345 120.881 120.570 -0.057 0.000 2.406 133 I HA -0.181 3.989 4.170 0.000 0.000 0.249 133 I C 2.446 178.530 176.117 -0.054 0.000 1.122 133 I CA 0.176 61.433 61.300 -0.071 0.000 1.431 133 I CB -0.204 37.729 38.000 -0.111 0.000 1.087 133 I HN 0.211 nan 8.210 nan 0.000 0.424 134 L N 1.307 122.506 121.223 -0.040 0.000 2.042 134 L HA -0.206 4.134 4.340 0.000 0.000 0.210 134 L C 2.331 179.193 176.870 -0.013 0.000 1.076 134 L CA 1.993 56.820 54.840 -0.021 0.000 0.749 134 L CB -0.502 41.549 42.059 -0.013 0.000 0.893 134 L HN 0.197 nan 8.230 nan 0.000 0.432 135 E N -0.890 119.300 120.200 -0.017 0.000 2.051 135 E HA -0.151 4.199 4.350 0.000 0.000 0.189 135 E C 2.067 178.656 176.600 -0.018 0.000 0.979 135 E CA 0.932 57.324 56.400 -0.013 0.000 0.803 135 E CB -0.096 29.597 29.700 -0.012 0.000 0.761 135 E HN 0.460 nan 8.360 nan 0.000 0.451 136 K N 0.299 120.684 120.400 -0.025 0.000 2.217 136 K HA -0.037 4.283 4.320 0.000 0.000 0.202 136 K C 1.198 177.766 176.600 -0.053 0.000 1.051 136 K CA 0.787 57.052 56.287 -0.036 0.000 0.952 136 K CB 0.314 32.794 32.500 -0.033 0.000 0.736 136 K HN 0.007 nan 8.250 nan 0.000 0.453 137 E N -0.092 120.084 120.200 -0.040 0.000 2.676 137 E HA 0.066 4.416 4.350 0.000 0.000 0.225 137 E C -0.513 176.117 176.600 0.051 0.000 0.944 137 E CA 0.073 56.458 56.400 -0.025 0.000 1.156 137 E CB 0.948 30.626 29.700 -0.036 0.000 1.117 137 E HN 0.146 nan 8.360 nan 0.000 0.523 138 K N 0.509 120.922 120.400 0.023 0.000 3.209 138 K HA -0.194 4.126 4.320 0.000 0.000 0.289 138 K C 0.159 176.780 176.600 0.035 0.000 1.191 138 K CA 0.687 56.995 56.287 0.034 0.000 0.851 138 K CB -1.805 30.727 32.500 0.053 0.000 1.242 138 K HN 0.177 nan 8.250 nan 0.000 0.480 139 I N 1.681 122.260 120.570 0.015 0.000 2.441 139 I HA 0.120 4.290 4.170 0.000 0.000 0.295 139 I C 0.856 176.953 176.117 -0.033 0.000 0.994 139 I CA -0.617 60.673 61.300 -0.017 0.000 1.144 139 I CB 1.795 39.784 38.000 -0.017 0.000 1.314 139 I HN 0.129 nan 8.210 nan 0.000 0.445 140 T N 4.335 118.887 114.554 -0.005 0.000 2.882 140 T HA 0.676 5.026 4.350 0.000 0.000 0.287 140 T C -0.298 174.425 174.700 0.037 0.000 0.992 140 T CA -0.610 61.506 62.100 0.027 0.000 1.076 140 T CB 1.502 70.419 68.868 0.083 0.000 0.961 140 T HN 0.420 nan 8.240 nan 0.000 0.490 141 V N -0.358 119.576 119.914 0.033 0.000 3.102 141 V HA 0.877 4.997 4.120 0.000 0.000 0.312 141 V C -0.408 175.709 176.094 0.039 0.000 1.135 141 V CA -0.876 61.463 62.300 0.064 0.000 1.022 141 V CB 1.835 33.697 31.823 0.065 0.000 1.056 141 V HN 1.007 nan 8.190 nan 0.000 0.436 142 T N 2.245 116.812 114.554 0.022 0.000 2.823 142 T HA 0.765 5.115 4.350 0.000 0.000 0.279 142 T C -0.332 174.329 174.700 -0.066 0.000 0.998 142 T CA -0.195 61.905 62.100 0.000 0.000 0.994 142 T CB 1.388 70.276 68.868 0.033 0.000 0.960 142 T HN 1.470 nan 8.240 nan 0.000 0.448 143 V N 0.128 120.014 119.914 -0.045 0.000 3.074 143 V HA 1.084 5.205 4.120 0.000 0.000 0.314 143 V C -0.123 175.979 176.094 0.014 0.000 1.117 143 V CA -0.961 61.300 62.300 -0.064 0.000 1.014 143 V CB 1.907 33.686 31.823 -0.073 0.000 1.057 143 V HN 1.001 nan 8.190 nan 0.000 0.438 144 G N 0.558 109.399 108.800 0.068 0.000 2.662 144 G HA2 0.657 4.617 3.960 0.000 0.000 0.302 144 G HA3 0.657 4.617 3.960 0.000 0.000 0.302 144 G C -1.562 173.381 174.900 0.070 0.000 1.389 144 G CA -0.709 44.446 45.100 0.093 0.000 0.998 144 G HN 1.083 nan 8.290 nan 0.000 0.502 145 V N 0.734 120.665 119.914 0.029 0.000 2.487 145 V HA 0.904 5.024 4.120 0.000 0.000 0.298 145 V C 0.283 176.427 176.094 0.082 0.000 1.028 145 V CA -0.133 62.164 62.300 -0.005 0.000 0.860 145 V CB 0.802 32.547 31.823 -0.130 0.000 0.991 145 V HN 1.404 nan 8.190 nan 0.000 0.427 146 A N 5.602 128.494 122.820 0.121 0.000 2.536 146 A HA 0.846 5.166 4.320 0.000 0.000 0.293 146 A C -2.848 174.870 177.584 0.224 0.000 1.119 146 A CA -0.970 51.181 52.037 0.191 0.000 0.654 146 A CB 1.264 20.288 19.000 0.041 0.000 1.291 146 A HN 0.484 nan 8.150 nan 0.000 0.439 147 P HA 0.046 nan 4.420 nan 0.000 0.229 147 P C -0.248 177.161 177.300 0.182 0.000 1.160 147 P CA 1.574 64.796 63.100 0.203 0.000 0.777 147 P CB 0.010 31.793 31.700 0.137 0.000 0.814 148 N N -3.671 115.085 118.700 0.092 0.000 2.610 148 N HA 0.218 4.958 4.740 0.000 0.000 0.264 148 N C 0.186 175.677 175.510 -0.031 0.000 1.348 148 N CA -0.984 52.067 53.050 0.002 0.000 0.819 148 N CB 0.748 39.251 38.487 0.026 0.000 1.521 148 N HN -0.411 nan 8.380 nan 0.000 0.497 149 K N -0.046 120.277 120.400 -0.129 0.000 2.074 149 K HA -0.043 4.277 4.320 0.000 0.000 0.209 149 K C 1.291 177.828 176.600 -0.105 0.000 1.048 149 K CA 1.635 57.828 56.287 -0.157 0.000 0.926 149 K CB -0.466 31.724 32.500 -0.517 0.000 0.713 149 K HN 0.507 nan 8.250 nan 0.000 0.444 150 I N 1.134 121.634 120.570 -0.116 0.000 2.127 150 I HA -0.317 3.853 4.170 0.000 0.000 0.241 150 I C 2.249 178.349 176.117 -0.029 0.000 1.075 150 I CA 1.376 62.631 61.300 -0.075 0.000 1.334 150 I CB -0.294 37.678 38.000 -0.045 0.000 1.040 150 I HN 0.137 nan 8.210 nan 0.000 0.405 151 L N 0.349 121.572 121.223 -0.001 0.000 2.141 151 L HA -0.171 4.169 4.340 0.000 0.000 0.209 151 L C 2.831 179.681 176.870 -0.032 0.000 1.094 151 L CA 1.085 55.924 54.840 -0.001 0.000 0.763 151 L CB -0.752 41.287 42.059 -0.034 0.000 0.908 151 L HN 0.251 nan 8.230 nan 0.000 0.437 152 A N 0.452 123.272 122.820 -0.001 0.000 1.940 152 A HA -0.267 4.053 4.320 0.000 0.000 0.219 152 A C 2.407 179.991 177.584 0.000 0.000 1.176 152 A CA 2.130 54.194 52.037 0.046 0.000 0.631 152 A CB -0.386 18.701 19.000 0.145 0.000 0.814 152 A HN 0.382 nan 8.150 nan 0.000 0.446 153 K N -0.244 120.039 120.400 -0.196 0.000 2.076 153 K HA 0.012 4.332 4.320 0.000 0.000 0.204 153 K C 1.781 178.332 176.600 -0.083 0.000 1.051 153 K CA 1.173 57.202 56.287 -0.431 0.000 0.949 153 K CB -0.316 31.739 32.500 -0.741 0.000 0.726 153 K HN 0.463 nan 8.250 nan 0.000 0.443 154 I N 0.983 121.540 120.570 -0.021 0.000 2.127 154 I HA -0.284 3.886 4.170 0.000 0.000 0.241 154 I C 2.396 178.574 176.117 0.101 0.000 1.075 154 I CA 0.868 62.215 61.300 0.077 0.000 1.334 154 I CB -0.333 37.776 38.000 0.181 0.000 1.040 154 I HN 0.222 nan 8.210 nan 0.000 0.405 155 I N 1.226 121.818 120.570 0.037 0.000 2.286 155 I HA -0.253 3.917 4.170 0.000 0.000 0.248 155 I C 2.523 178.678 176.117 0.064 0.000 1.115 155 I CA 1.561 62.866 61.300 0.009 0.000 1.392 155 I CB -0.528 37.401 38.000 -0.118 0.000 1.065 155 I HN 0.161 nan 8.210 nan 0.000 0.418 156 A N -0.145 122.738 122.820 0.105 0.000 1.902 156 A HA -0.218 4.102 4.320 0.000 0.000 0.217 156 A C 2.012 179.678 177.584 0.137 0.000 1.181 156 A CA 2.026 54.157 52.037 0.157 0.000 0.623 156 A CB -0.897 18.316 19.000 0.355 0.000 0.818 156 A HN 0.468 nan 8.150 nan 0.000 0.443 157 D N -0.120 120.359 120.400 0.132 0.000 2.182 157 D HA -0.119 4.521 4.640 0.000 0.000 0.201 157 D C 1.711 178.064 176.300 0.087 0.000 0.986 157 D CA 1.268 55.333 54.000 0.108 0.000 0.847 157 D CB -0.247 40.605 40.800 0.087 0.000 0.942 157 D HN 0.510 nan 8.370 nan 0.000 0.467 158 K N 0.088 120.541 120.400 0.088 0.000 2.432 158 K HA 0.080 4.400 4.320 0.000 0.000 0.196 158 K C 1.292 177.926 176.600 0.057 0.000 1.038 158 K CA 0.371 56.704 56.287 0.077 0.000 0.986 158 K CB 0.345 32.907 32.500 0.102 0.000 0.782 158 K HN -0.046 nan 8.250 nan 0.000 0.485 159 S N 1.113 116.846 115.700 0.055 0.000 2.557 159 S HA 0.034 4.504 4.470 0.000 0.000 0.223 159 S C 0.040 174.655 174.600 0.025 0.000 0.969 159 S CA -0.327 57.894 58.200 0.035 0.000 0.927 159 S CB 0.053 63.273 63.200 0.034 0.000 0.806 159 S HN 0.296 nan 8.310 nan 0.000 0.489 160 K N 2.348 122.771 120.400 0.037 0.000 2.107 160 K HA 0.495 4.815 4.320 0.000 0.000 0.251 160 K C -2.686 173.889 176.600 -0.042 0.000 1.012 160 K CA -1.474 54.831 56.287 0.032 0.000 0.920 160 K CB -0.350 32.206 32.500 0.092 0.000 1.033 160 K HN -0.080 nan 8.250 nan 0.000 0.478 161 P HA 0.085 nan 4.420 nan 0.000 0.281 161 P C -0.699 176.598 177.300 -0.005 0.000 1.281 161 P CA -0.565 62.519 63.100 -0.027 0.000 0.811 161 P CB 0.271 31.868 31.700 -0.171 0.000 1.154 162 N N -1.550 117.186 118.700 0.061 0.000 2.708 162 N HA -0.144 4.596 4.740 0.000 0.000 0.251 162 N C 0.097 175.617 175.510 0.015 0.000 1.017 162 N CA 1.174 54.251 53.050 0.044 0.000 0.742 162 N CB -1.344 37.167 38.487 0.040 0.000 0.943 162 N HN 0.742 nan 8.380 nan 0.000 0.539 163 G N -0.624 108.186 108.800 0.016 0.000 2.601 163 G HA2 0.676 4.636 3.960 0.000 0.000 0.317 163 G HA3 0.676 4.636 3.960 0.000 0.000 0.317 163 G C -0.813 174.089 174.900 0.003 0.000 1.246 163 G CA -0.698 44.407 45.100 0.007 0.000 1.012 163 G HN 0.328 nan 8.290 nan 0.000 0.494 164 L N 1.245 122.469 121.223 0.002 0.000 2.529 164 L HA 0.516 4.856 4.340 0.000 0.000 0.258 164 L C 0.209 177.082 176.870 0.005 0.000 1.032 164 L CA -0.523 54.315 54.840 -0.004 0.000 0.899 164 L CB 0.652 42.704 42.059 -0.012 0.000 1.174 164 L HN 0.709 nan 8.230 nan 0.000 0.458 165 G N 3.034 111.842 108.800 0.013 0.000 2.400 165 G HA2 0.595 4.555 3.960 0.000 0.000 0.301 165 G HA3 0.595 4.555 3.960 0.000 0.000 0.301 165 G C -0.997 173.908 174.900 0.008 0.000 1.154 165 G CA -0.303 44.804 45.100 0.012 0.000 0.852 165 G HN 0.307 nan 8.290 nan 0.000 0.511 166 V N 1.986 121.903 119.914 0.004 0.000 2.841 166 V HA 0.499 4.619 4.120 0.000 0.000 0.310 166 V C -0.453 175.633 176.094 -0.014 0.000 1.090 166 V CA -0.611 61.712 62.300 0.039 0.000 0.930 166 V CB 2.043 33.925 31.823 0.099 0.000 1.014 166 V HN 0.685 nan 8.190 nan 0.000 0.425 167 I N 3.776 124.352 120.570 0.009 0.000 2.493 167 I HA 0.440 4.610 4.170 0.000 0.000 0.279 167 I C 0.224 176.296 176.117 -0.074 0.000 1.045 167 I CA -0.465 60.751 61.300 -0.140 0.000 1.106 167 I CB 1.353 39.137 38.000 -0.359 0.000 1.216 167 I HN 0.530 nan 8.210 nan 0.000 0.459 168 R N 5.546 125.921 120.500 -0.209 0.000 2.641 168 R HA 0.171 4.511 4.340 0.000 0.000 0.269 168 R C -1.516 174.443 176.300 -0.569 0.000 1.074 168 R CA -1.363 54.316 56.100 -0.702 0.000 1.133 168 R CB 0.491 30.510 30.300 -0.469 0.000 1.029 168 R HN 0.239 nan 8.270 nan 0.000 0.488 169 P HA -0.220 nan 4.420 nan 0.000 0.218 169 P C 0.952 178.134 177.300 -0.196 0.000 1.152 169 P CA 1.769 64.671 63.100 -0.330 0.000 0.857 169 P CB 0.109 31.670 31.700 -0.231 0.000 0.787 170 T N -2.036 112.403 114.554 -0.192 0.000 2.951 170 T HA -0.105 4.245 4.350 0.000 0.000 0.268 170 T C 1.362 176.019 174.700 -0.071 0.000 1.073 170 T CA 0.947 62.990 62.100 -0.096 0.000 1.134 170 T CB -0.677 68.140 68.868 -0.085 0.000 0.884 170 T HN 0.418 nan 8.240 nan 0.000 0.479 171 E N 1.351 121.491 120.200 -0.100 0.000 2.474 171 E HA 0.176 4.526 4.350 0.000 0.000 0.195 171 E C 1.547 178.144 176.600 -0.004 0.000 1.039 171 E CA -0.063 56.313 56.400 -0.040 0.000 0.881 171 E CB -0.304 29.373 29.700 -0.039 0.000 0.970 171 E HN 0.310 nan 8.360 nan 0.000 0.486 172 V N 1.470 121.338 119.914 -0.077 0.000 2.237 172 V HA -0.321 3.799 4.120 0.000 0.000 0.245 172 V C 2.623 178.742 176.094 0.041 0.000 1.046 172 V CA 2.264 64.515 62.300 -0.082 0.000 1.007 172 V CB -0.735 30.857 31.823 -0.384 0.000 0.638 172 V HN 0.253 nan 8.190 nan 0.000 0.445 173 Q N 0.884 120.708 119.800 0.039 0.000 2.077 173 Q HA -0.289 4.051 4.340 0.000 0.000 0.206 173 Q C 1.817 177.860 176.000 0.072 0.000 0.989 173 Q CA 2.644 58.497 55.803 0.083 0.000 0.853 173 Q CB -0.757 28.032 28.738 0.085 0.000 0.907 173 Q HN 0.725 nan 8.270 nan 0.000 0.418 174 D N -1.551 118.890 120.400 0.069 0.000 2.277 174 D HA -0.092 4.548 4.640 0.000 0.000 0.208 174 D C 1.390 177.728 176.300 0.065 0.000 0.962 174 D CA 0.521 54.553 54.000 0.053 0.000 0.865 174 D CB -0.198 40.630 40.800 0.046 0.000 0.939 174 D HN 0.319 nan 8.370 nan 0.000 0.510 175 F N 0.808 120.744 119.950 -0.023 0.000 2.102 175 F HA -0.086 4.441 4.527 0.000 0.000 0.298 175 F C 1.736 177.528 175.800 -0.014 0.000 1.105 175 F CA 1.278 59.265 58.000 -0.021 0.000 1.239 175 F CB -0.301 38.680 39.000 -0.032 0.000 0.991 175 F HN -0.030 nan 8.300 nan 0.000 0.474 176 L N 0.192 121.420 121.223 0.007 0.000 2.079 176 L HA -0.283 4.057 4.340 0.000 0.000 0.210 176 L C 2.407 179.212 176.870 -0.109 0.000 1.081 176 L CA 1.307 56.114 54.840 -0.055 0.000 0.752 176 L CB -0.884 41.207 42.059 0.053 0.000 0.896 176 L HN 0.250 nan 8.230 nan 0.000 0.433 177 N N 0.354 119.011 118.700 -0.073 0.000 2.137 177 N HA -0.201 4.539 4.740 0.000 0.000 0.190 177 N C 1.007 176.455 175.510 -0.103 0.000 1.017 177 N CA 1.406 54.417 53.050 -0.065 0.000 0.859 177 N CB 0.056 38.523 38.487 -0.034 0.000 1.002 177 N HN 0.492 nan 8.380 nan 0.000 0.428 178 E N 0.145 120.243 120.200 -0.169 0.000 2.496 178 E HA 0.079 4.429 4.350 0.000 0.000 0.200 178 E C -0.559 175.899 176.600 -0.237 0.000 1.016 178 E CA -0.366 55.930 56.400 -0.172 0.000 0.962 178 E CB 0.395 30.006 29.700 -0.147 0.000 1.071 178 E HN 0.090 nan 8.360 nan 0.000 0.457 179 L N 2.026 123.086 121.223 -0.271 0.000 2.331 179 L HA 0.144 4.484 4.340 0.000 0.000 0.278 179 L C -0.349 176.436 176.870 -0.142 0.000 1.106 179 L CA -0.030 54.648 54.840 -0.269 0.000 0.824 179 L CB 0.622 42.520 42.059 -0.268 0.000 1.142 179 L HN -0.128 nan 8.230 nan 0.000 0.443 180 D N 5.172 125.505 120.400 -0.112 0.000 2.264 180 D HA 0.157 4.797 4.640 0.000 0.000 0.250 180 D C 1.514 177.785 176.300 -0.049 0.000 1.113 180 D CA 0.018 53.978 54.000 -0.066 0.000 0.871 180 D CB 1.504 42.274 40.800 -0.050 0.000 1.167 180 D HN 0.552 nan 8.370 nan 0.000 0.447 181 I N 1.323 121.871 120.570 -0.037 0.000 2.399 181 I HA -0.286 3.884 4.170 0.000 0.000 0.254 181 I C 2.072 178.178 176.117 -0.019 0.000 1.146 181 I CA 1.041 62.326 61.300 -0.025 0.000 1.412 181 I CB 0.054 38.042 38.000 -0.021 0.000 1.076 181 I HN 0.441 nan 8.210 nan 0.000 0.432 182 D N 1.290 121.679 120.400 -0.019 0.000 2.158 182 D HA -0.244 4.396 4.640 0.000 0.000 0.197 182 D C 1.747 178.043 176.300 -0.008 0.000 0.995 182 D CA 1.554 55.546 54.000 -0.013 0.000 0.846 182 D CB 0.030 40.822 40.800 -0.014 0.000 0.941 182 D HN 0.518 nan 8.370 nan 0.000 0.456 183 E N -0.296 119.898 120.200 -0.010 0.000 2.435 183 E HA 0.061 4.411 4.350 0.000 0.000 0.195 183 E C 0.660 177.266 176.600 0.010 0.000 1.029 183 E CA -0.171 56.231 56.400 0.003 0.000 0.865 183 E CB 0.448 30.148 29.700 0.001 0.000 0.833 183 E HN 0.393 nan 8.360 nan 0.000 0.510 184 I N 3.457 124.028 120.570 0.001 0.000 2.533 184 I HA 0.070 4.240 4.170 0.000 0.000 0.284 184 I C -2.198 173.916 176.117 -0.006 0.000 1.109 184 I CA -2.157 59.143 61.300 0.001 0.000 1.412 184 I CB 0.262 38.260 38.000 -0.004 0.000 1.396 184 I HN -0.278 nan 8.210 nan 0.000 0.543 185 P HA 0.092 nan 4.420 nan 0.000 0.267 185 P C 0.790 178.078 177.300 -0.020 0.000 1.205 185 P CA 0.470 63.558 63.100 -0.021 0.000 0.765 185 P CB 0.766 32.439 31.700 -0.044 0.000 0.828 186 G N 2.823 111.616 108.800 -0.012 0.000 2.234 186 G HA2 -0.228 3.732 3.960 0.000 0.000 0.235 186 G HA3 -0.228 3.732 3.960 0.000 0.000 0.235 186 G C 0.165 175.059 174.900 -0.009 0.000 0.997 186 G CA -0.407 44.686 45.100 -0.012 0.000 0.623 186 G HN 0.513 nan 8.290 nan 0.000 0.514 187 I N 3.099 123.664 120.570 -0.009 0.000 2.269 187 I HA 0.431 4.601 4.170 0.000 0.000 0.293 187 I C 1.452 177.566 176.117 -0.004 0.000 1.106 187 I CA -0.044 61.252 61.300 -0.007 0.000 1.248 187 I CB 0.502 38.498 38.000 -0.008 0.000 1.444 187 I HN 0.199 nan 8.210 nan 0.000 0.497 188 G N 3.316 112.114 108.800 -0.003 0.000 2.636 188 G HA2 0.094 4.054 3.960 0.000 0.000 0.246 188 G HA3 0.094 4.054 3.960 0.000 0.000 0.246 188 G C 1.122 176.021 174.900 -0.002 0.000 1.216 188 G CA -0.033 45.066 45.100 -0.001 0.000 0.854 188 G HN 0.696 nan 8.290 nan 0.000 0.572 189 S N -0.052 115.648 115.700 -0.001 0.000 2.383 189 S HA -0.180 4.290 4.470 0.000 0.000 0.229 189 S C 2.227 176.826 174.600 -0.002 0.000 1.030 189 S CA 1.390 59.589 58.200 -0.001 0.000 1.002 189 S CB -0.401 62.799 63.200 -0.000 0.000 0.829 189 S HN 0.292 nan 8.310 nan 0.000 0.467 190 V N 1.766 121.680 119.914 -0.001 0.000 2.261 190 V HA -0.109 4.011 4.120 0.000 0.000 0.246 190 V C 2.508 178.600 176.094 -0.003 0.000 1.047 190 V CA 1.872 64.171 62.300 -0.002 0.000 1.015 190 V CB -0.832 30.990 31.823 -0.001 0.000 0.642 190 V HN 0.487 nan 8.190 nan 0.000 0.446 191 L N 0.848 122.069 121.223 -0.003 0.000 2.012 191 L HA -0.122 4.218 4.340 0.000 0.000 0.210 191 L C 2.466 179.333 176.870 -0.005 0.000 1.073 191 L CA 2.505 57.342 54.840 -0.004 0.000 0.748 191 L CB -1.213 40.843 42.059 -0.005 0.000 0.891 191 L HN 0.249 nan 8.230 nan 0.000 0.431 192 A N -0.125 122.692 122.820 -0.005 0.000 1.873 192 A HA -0.313 4.007 4.320 0.000 0.000 0.218 192 A C 2.567 180.147 177.584 -0.006 0.000 1.193 192 A CA 2.193 54.226 52.037 -0.007 0.000 0.629 192 A CB -0.802 18.194 19.000 -0.006 0.000 0.826 192 A HN 0.571 nan 8.150 nan 0.000 0.447 193 R N -0.513 119.984 120.500 -0.005 0.000 2.105 193 R HA -0.146 4.194 4.340 0.000 0.000 0.239 193 R C 2.313 178.611 176.300 -0.005 0.000 1.135 193 R CA 1.726 57.824 56.100 -0.005 0.000 0.967 193 R CB -0.273 30.025 30.300 -0.003 0.000 0.861 193 R HN 0.535 nan 8.270 nan 0.000 0.442 194 R N -0.108 120.389 120.500 -0.005 0.000 2.115 194 R HA -0.031 4.309 4.340 0.000 0.000 0.230 194 R C 2.145 178.442 176.300 -0.006 0.000 1.111 194 R CA 0.772 56.870 56.100 -0.005 0.000 0.976 194 R CB -0.092 30.205 30.300 -0.004 0.000 0.870 194 R HN 0.205 nan 8.270 nan 0.000 0.445 195 L N 0.915 122.134 121.223 -0.007 0.000 2.109 195 L HA -0.117 4.223 4.340 0.000 0.000 0.207 195 L C 1.924 178.789 176.870 -0.008 0.000 1.086 195 L CA 1.537 56.372 54.840 -0.008 0.000 0.760 195 L CB -1.341 40.713 42.059 -0.009 0.000 0.910 195 L HN 0.188 nan 8.230 nan 0.000 0.437 196 N N 0.674 119.370 118.700 -0.008 0.000 2.084 196 N HA -0.213 4.527 4.740 0.000 0.000 0.190 196 N C 1.674 177.180 175.510 -0.007 0.000 1.030 196 N CA 1.416 54.461 53.050 -0.008 0.000 0.849 196 N CB 0.051 38.534 38.487 -0.008 0.000 1.012 196 N HN 0.358 nan 8.380 nan 0.000 0.423 197 E N -0.818 119.378 120.200 -0.006 0.000 2.273 197 E HA -0.169 4.181 4.350 0.000 0.000 0.198 197 E C 0.744 177.341 176.600 -0.006 0.000 1.002 197 E CA 0.668 57.065 56.400 -0.005 0.000 0.828 197 E CB -0.066 29.631 29.700 -0.004 0.000 0.747 197 E HN 0.331 nan 8.360 nan 0.000 0.491 198 L N -0.609 120.610 121.223 -0.006 0.000 2.628 198 L HA 0.224 4.564 4.340 0.000 0.000 0.229 198 L C 1.279 178.145 176.870 -0.007 0.000 1.137 198 L CA 0.648 55.484 54.840 -0.006 0.000 0.909 198 L CB 0.301 42.357 42.059 -0.006 0.000 1.137 198 L HN 0.176 nan 8.230 nan 0.000 0.470 199 G N 0.230 109.026 108.800 -0.008 0.000 2.153 199 G HA2 -0.296 3.664 3.960 0.000 0.000 0.252 199 G HA3 -0.296 3.664 3.960 0.000 0.000 0.252 199 G C 0.362 175.256 174.900 -0.011 0.000 0.994 199 G CA 0.176 45.271 45.100 -0.009 0.000 0.698 199 G HN 0.325 nan 8.290 nan 0.000 0.521 200 I N 0.246 120.810 120.570 -0.011 0.000 2.307 200 I HA 0.324 4.494 4.170 0.000 0.000 0.289 200 I C 1.088 177.196 176.117 -0.015 0.000 1.021 200 I CA -0.297 60.995 61.300 -0.013 0.000 1.224 200 I CB 1.422 39.415 38.000 -0.012 0.000 1.376 200 I HN 0.154 nan 8.210 nan 0.000 0.470 201 Q N 4.491 124.280 119.800 -0.018 0.000 2.288 201 Q HA 0.267 4.607 4.340 0.000 0.000 0.256 201 Q C -0.215 175.768 176.000 -0.028 0.000 0.835 201 Q CA 0.193 55.984 55.803 -0.021 0.000 0.958 201 Q CB 1.158 29.884 28.738 -0.020 0.000 1.125 201 Q HN 0.538 nan 8.270 nan 0.000 0.513 202 K N 0.219 120.601 120.400 -0.030 0.000 2.395 202 K HA 0.224 4.544 4.320 0.000 0.000 0.247 202 K C 0.113 176.692 176.600 -0.036 0.000 0.973 202 K CA -0.625 55.638 56.287 -0.040 0.000 0.828 202 K CB 1.888 34.361 32.500 -0.046 0.000 1.272 202 K HN -0.144 nan 8.250 nan 0.000 0.439 203 L N 2.360 123.557 121.223 -0.044 0.000 2.189 203 L HA -0.174 4.166 4.340 0.000 0.000 0.214 203 L C 2.043 178.899 176.870 -0.025 0.000 1.097 203 L CA 1.892 56.712 54.840 -0.033 0.000 0.764 203 L CB -0.448 41.587 42.059 -0.039 0.000 0.900 203 L HN 0.592 nan 8.230 nan 0.000 0.436 204 R N -1.499 118.984 120.500 -0.028 0.000 2.310 204 R HA 0.107 4.447 4.340 0.000 0.000 0.202 204 R C -0.076 176.213 176.300 -0.017 0.000 0.933 204 R CA -0.067 56.021 56.100 -0.020 0.000 1.054 204 R CB -0.524 29.763 30.300 -0.022 0.000 0.985 204 R HN 0.274 nan 8.270 nan 0.000 0.489 205 D N 0.000 120.389 120.400 -0.018 0.000 6.856 205 D HA 0.000 4.640 4.640 0.000 0.000 0.175 205 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 205 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683