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 3lwv_1_A DATA FIRST_RESID 11 DATA SEQUENCE RILPADIKRE VLIKDENAET NPDWGFPPEK RPIEMHIQFG VINLDKPPGP DATA SEQUENCE TSHEVVAWIK KILNLEKAGH GGTLDPKVSG VLPVALEKAT RVVQALLPAG DATA SEQUENCE KEYVALMHLH GDVPEDKIIQ VMKEFEGEII QRXXXXXXXX XXLRTRKVYY DATA SEQUENCE IEVLEIEGRD VLFRVGVEAG TYIRSLIHHI GLALGVGAHM SELRRTRSGP DATA SEQUENCE FKEDETLITL HDLVDYYYFW KEDGIEEYFR KAIQPMEKAV EHLPKVWIKD DATA SEQUENCE SAVAAVTHGA DLAVPGIAKL HAGIKRGDLV AIMTLKDELV ALGKAMMTSQ DATA SEQUENCE EMLEKTKGIA VDVEKVFMPR DWYPKLW 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.053 176.300 -0.411 0.000 0.893 11 R CA 0.000 55.578 56.100 -0.871 0.000 0.921 11 R CB 0.000 30.043 30.300 -0.428 0.000 0.687 12 I N 1.820 122.258 120.570 -0.221 0.000 2.378 12 I HA 0.424 4.594 4.170 -0.000 0.000 0.291 12 I C -0.683 175.417 176.117 -0.027 0.000 0.992 12 I CA -1.019 60.238 61.300 -0.072 0.000 1.154 12 I CB 1.641 39.602 38.000 -0.066 0.000 1.315 12 I HN 0.017 nan 8.210 nan 0.000 0.448 13 L N 9.055 130.229 121.223 -0.082 0.000 2.322 13 L HA 0.536 4.876 4.340 -0.000 0.000 0.269 13 L C -1.572 175.148 176.870 -0.251 0.000 1.012 13 L CA -1.866 52.814 54.840 -0.266 0.000 0.815 13 L CB 0.937 42.912 42.059 -0.140 0.000 1.295 13 L HN 0.248 nan 8.230 nan 0.000 0.438 14 P HA -0.092 nan 4.420 nan 0.000 0.221 14 P C 0.954 178.206 177.300 -0.081 0.000 1.145 14 P CA 1.128 64.122 63.100 -0.177 0.000 0.795 14 P CB 0.275 31.884 31.700 -0.153 0.000 0.775 15 A N -0.503 122.281 122.820 -0.060 0.000 2.168 15 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 15 A C 1.779 179.359 177.584 -0.007 0.000 1.152 15 A CA 1.357 53.400 52.037 0.010 0.000 0.716 15 A CB -0.840 18.174 19.000 0.023 0.000 0.794 15 A HN 0.078 nan 8.150 nan 0.000 0.465 16 D N -0.107 120.269 120.400 -0.040 0.000 2.333 16 D HA 0.057 4.696 4.640 -0.000 0.000 0.208 16 D C 1.073 177.349 176.300 -0.040 0.000 0.984 16 D CA 0.131 54.109 54.000 -0.037 0.000 0.873 16 D CB -0.253 40.520 40.800 -0.046 0.000 0.935 16 D HN 0.712 nan 8.370 nan 0.000 0.521 17 I N -0.064 120.477 120.570 -0.048 0.000 2.845 17 I HA -0.061 4.109 4.170 -0.000 0.000 0.296 17 I C -0.198 175.885 176.117 -0.057 0.000 1.216 17 I CA -0.045 61.226 61.300 -0.049 0.000 1.438 17 I CB 0.445 38.415 38.000 -0.050 0.000 1.342 17 I HN -0.327 nan 8.210 nan 0.000 0.577 18 K N 6.583 126.953 120.400 -0.050 0.000 2.174 18 K HA 0.510 4.830 4.320 -0.000 0.000 0.275 18 K C -0.448 176.104 176.600 -0.080 0.000 1.015 18 K CA -0.593 55.662 56.287 -0.054 0.000 0.933 18 K CB 1.110 33.593 32.500 -0.027 0.000 1.025 18 K HN 0.608 nan 8.250 nan 0.000 0.463 19 R N 1.603 122.023 120.500 -0.133 0.000 2.732 19 R HA 0.126 4.465 4.340 -0.000 0.000 0.278 19 R C -0.400 175.891 176.300 -0.015 0.000 0.976 19 R CA -0.868 55.129 56.100 -0.173 0.000 0.963 19 R CB 1.247 31.215 30.300 -0.553 0.000 1.150 19 R HN 0.661 nan 8.270 nan 0.000 0.478 20 E N 2.101 122.330 120.200 0.049 0.000 2.249 20 E HA 0.143 4.492 4.350 -0.000 0.000 0.280 20 E C -0.639 176.097 176.600 0.227 0.000 1.016 20 E CA -0.541 55.922 56.400 0.105 0.000 0.830 20 E CB 1.510 31.246 29.700 0.061 0.000 1.081 20 E HN 0.107 nan 8.360 nan 0.000 0.395 21 V N 4.564 124.587 119.914 0.182 0.000 2.408 21 V HA 0.143 4.263 4.120 -0.000 0.000 0.267 21 V C 0.329 176.452 176.094 0.050 0.000 1.047 21 V CA -0.464 61.912 62.300 0.126 0.000 0.937 21 V CB 0.387 32.178 31.823 -0.053 0.000 0.999 21 V HN 0.514 nan 8.190 nan 0.000 0.472 22 L N 6.118 127.383 121.223 0.071 0.000 2.292 22 L HA 0.509 4.848 4.340 -0.000 0.000 0.284 22 L C -0.284 176.594 176.870 0.012 0.000 1.065 22 L CA -0.606 54.257 54.840 0.039 0.000 0.806 22 L CB 1.290 43.383 42.059 0.057 0.000 1.175 22 L HN 0.373 nan 8.230 nan 0.000 0.431 23 I N 3.468 124.032 120.570 -0.009 0.000 2.325 23 I HA 0.132 4.301 4.170 -0.000 0.000 0.291 23 I C 0.820 176.937 176.117 -0.000 0.000 1.019 23 I CA 0.203 61.490 61.300 -0.023 0.000 1.302 23 I CB 1.302 39.280 38.000 -0.037 0.000 1.401 23 I HN 0.771 nan 8.210 nan 0.000 0.485 24 K N 3.419 123.825 120.400 0.010 0.000 2.214 24 K HA 0.029 4.349 4.320 -0.000 0.000 0.201 24 K C 0.104 176.712 176.600 0.013 0.000 1.049 24 K CA 0.562 56.860 56.287 0.018 0.000 0.978 24 K CB 0.549 33.068 32.500 0.031 0.000 0.842 24 K HN 0.527 nan 8.250 nan 0.000 0.474 25 D N 1.031 121.438 120.400 0.011 0.000 2.420 25 D HA 0.064 4.704 4.640 -0.000 0.000 0.255 25 D C -0.315 175.984 176.300 -0.002 0.000 1.185 25 D CA -0.081 53.925 54.000 0.010 0.000 0.904 25 D CB 1.506 42.319 40.800 0.021 0.000 1.102 25 D HN 0.059 nan 8.370 nan 0.000 0.534 26 E N 1.459 121.655 120.200 -0.008 0.000 2.338 26 E HA -0.072 4.277 4.350 -0.000 0.000 0.197 26 E C 1.058 177.650 176.600 -0.013 0.000 1.007 26 E CA 0.695 57.084 56.400 -0.017 0.000 0.849 26 E CB 0.066 29.756 29.700 -0.017 0.000 0.774 26 E HN 0.303 nan 8.360 nan 0.000 0.506 27 N N 0.663 119.361 118.700 -0.003 0.000 2.422 27 N HA 0.090 4.830 4.740 -0.000 0.000 0.181 27 N C 0.028 175.543 175.510 0.007 0.000 1.080 27 N CA 0.591 53.641 53.050 0.001 0.000 0.893 27 N CB 0.113 38.603 38.487 0.006 0.000 0.973 27 N HN 0.156 nan 8.380 nan 0.000 0.456 28 A N 1.274 124.101 122.820 0.012 0.000 2.524 28 A HA 0.172 4.492 4.320 -0.000 0.000 0.250 28 A C 0.198 177.793 177.584 0.019 0.000 1.078 28 A CA 0.253 52.306 52.037 0.026 0.000 0.761 28 A CB 0.156 19.177 19.000 0.035 0.000 1.012 28 A HN 0.203 nan 8.150 nan 0.000 0.500 29 E N 0.478 120.697 120.200 0.032 0.000 2.320 29 E HA 0.590 4.939 4.350 -0.000 0.000 0.264 29 E C -0.631 176.002 176.600 0.054 0.000 0.923 29 E CA -0.721 55.692 56.400 0.022 0.000 0.796 29 E CB 1.994 31.695 29.700 0.002 0.000 1.262 29 E HN 0.540 nan 8.360 nan 0.000 0.428 30 T N 0.431 115.012 114.554 0.045 0.000 2.888 30 T HA 0.270 4.620 4.350 -0.000 0.000 0.284 30 T C -0.882 173.814 174.700 -0.008 0.000 1.017 30 T CA -0.665 61.487 62.100 0.087 0.000 1.022 30 T CB 0.622 69.567 68.868 0.128 0.000 1.013 30 T HN 0.466 nan 8.240 nan 0.000 0.465 31 N N 3.878 122.551 118.700 -0.045 0.000 2.414 31 N HA 0.296 5.036 4.740 -0.000 0.000 0.256 31 N C -1.880 173.429 175.510 -0.335 0.000 1.029 31 N CA -2.071 50.773 53.050 -0.344 0.000 0.948 31 N CB 1.287 39.230 38.487 -0.905 0.000 1.102 31 N HN 0.304 nan 8.380 nan 0.000 0.496 32 P HA 0.027 nan 4.420 nan 0.000 0.242 32 P C -0.255 176.852 177.300 -0.321 0.000 1.197 32 P CA 0.572 63.527 63.100 -0.241 0.000 0.765 32 P CB 0.325 31.916 31.700 -0.182 0.000 0.936 33 D N -2.091 118.024 120.400 -0.476 0.000 2.349 33 D HA -0.008 4.632 4.640 -0.000 0.000 0.215 33 D C 0.070 176.141 176.300 -0.380 0.000 1.016 33 D CA 0.563 54.291 54.000 -0.455 0.000 0.870 33 D CB 0.053 40.550 40.800 -0.505 0.000 0.917 33 D HN 0.181 nan 8.370 nan 0.000 0.524 34 W N 1.100 122.125 121.300 -0.458 0.000 2.606 34 W HA 0.530 5.190 4.660 -0.000 0.000 0.332 34 W C 1.028 176.977 176.519 -0.949 0.000 1.052 34 W CA -1.065 55.832 57.345 -0.746 0.000 1.223 34 W CB 0.695 29.620 29.460 -0.892 0.000 1.383 34 W HN -0.005 nan 8.180 nan 0.000 0.524 35 G N 1.577 109.916 108.800 -0.767 0.000 2.855 35 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.352 35 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.352 35 G C -1.605 172.676 174.900 -1.031 0.000 1.415 35 G CA -0.877 43.874 45.100 -0.581 0.000 0.871 35 G HN 0.335 nan 8.290 nan 0.000 0.543 36 F N 0.605 120.173 119.950 -0.636 0.000 2.610 36 F HA 0.489 5.015 4.527 -0.001 0.000 0.355 36 F C -1.965 173.707 175.800 -0.213 0.000 1.140 36 F CA -1.651 56.041 58.000 -0.514 0.000 1.037 36 F CB 2.320 40.849 39.000 -0.785 0.000 1.287 36 F HN 0.262 nan 8.300 nan 0.000 0.457 37 P HA 0.061 nan 4.420 nan 0.000 0.267 37 P C -1.975 175.384 177.300 0.099 0.000 1.200 37 P CA -0.897 62.255 63.100 0.087 0.000 0.772 37 P CB 0.454 32.182 31.700 0.047 0.000 0.855 38 P HA -0.218 nan 4.420 nan 0.000 0.218 38 P C 0.707 178.048 177.300 0.067 0.000 1.154 38 P CA 1.752 64.933 63.100 0.134 0.000 0.872 38 P CB -0.063 31.714 31.700 0.129 0.000 0.790 39 E N -1.484 118.729 120.200 0.023 0.000 2.394 39 E HA 0.083 4.433 4.350 -0.000 0.000 0.191 39 E C 0.853 177.437 176.600 -0.026 0.000 1.044 39 E CA 0.186 56.565 56.400 -0.035 0.000 0.939 39 E CB -0.039 29.640 29.700 -0.035 0.000 1.089 39 E HN 0.307 nan 8.360 nan 0.000 0.456 40 K N 0.487 120.894 120.400 0.012 0.000 2.501 40 K HA 0.210 4.530 4.320 -0.000 0.000 0.204 40 K C -0.016 176.635 176.600 0.084 0.000 1.067 40 K CA -0.117 56.193 56.287 0.037 0.000 1.060 40 K CB 0.748 33.271 32.500 0.037 0.000 0.873 40 K HN -0.106 nan 8.250 nan 0.000 0.540 41 R N 1.838 122.353 120.500 0.025 0.000 2.265 41 R HA 0.259 4.599 4.340 -0.000 0.000 0.319 41 R C -2.578 173.696 176.300 -0.044 0.000 1.006 41 R CA -1.917 54.171 56.100 -0.019 0.000 0.880 41 R CB 0.912 31.242 30.300 0.050 0.000 1.077 41 R HN -0.037 nan 8.270 nan 0.000 0.454 42 P HA -0.075 nan 4.420 nan 0.000 0.266 42 P C 0.722 178.022 177.300 0.000 0.000 1.193 42 P CA -0.053 63.034 63.100 -0.023 0.000 0.770 42 P CB 0.512 32.203 31.700 -0.014 0.000 0.836 43 I N 2.665 123.216 120.570 -0.030 0.000 2.236 43 I HA -0.323 3.846 4.170 -0.000 0.000 0.249 43 I C 1.607 177.745 176.117 0.036 0.000 1.102 43 I CA 2.002 63.252 61.300 -0.082 0.000 1.365 43 I CB -0.366 37.433 38.000 -0.335 0.000 1.051 43 I HN 0.361 nan 8.210 nan 0.000 0.420 44 E N -0.352 119.913 120.200 0.108 0.000 2.150 44 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 44 E C 2.182 178.879 176.600 0.160 0.000 0.985 44 E CA 1.593 58.101 56.400 0.179 0.000 0.814 44 E CB -0.415 29.408 29.700 0.205 0.000 0.752 44 E HN 0.573 nan 8.360 nan 0.000 0.466 45 M N -0.364 119.327 119.600 0.153 0.000 2.236 45 M HA -0.144 4.336 4.480 -0.000 0.000 0.266 45 M C 2.229 178.738 176.300 0.349 0.000 1.070 45 M CA 1.389 56.831 55.300 0.237 0.000 1.137 45 M CB -0.109 32.562 32.600 0.118 0.000 1.378 45 M HN 0.259 nan 8.290 nan 0.000 0.426 46 H N 0.525 119.675 119.070 0.134 0.000 2.321 46 H HA -0.213 4.343 4.556 -0.000 0.000 0.295 46 H C 1.878 177.272 175.328 0.109 0.000 1.102 46 H CA 2.474 58.589 56.048 0.112 0.000 1.266 46 H CB -0.081 29.682 29.762 0.000 0.000 1.363 46 H HN 0.423 nan 8.280 nan 0.000 0.492 47 I N 0.833 121.449 120.570 0.078 0.000 2.142 47 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 47 I C 2.683 178.784 176.117 -0.026 0.000 1.078 47 I CA 0.958 62.263 61.300 0.008 0.000 1.343 47 I CB -0.414 37.670 38.000 0.140 0.000 1.046 47 I HN 0.285 nan 8.210 nan 0.000 0.405 48 Q N 0.327 120.106 119.800 -0.035 0.000 2.290 48 Q HA -0.191 4.149 4.340 -0.000 0.000 0.211 48 Q C 0.679 176.371 176.000 -0.514 0.000 0.991 48 Q CA 1.755 57.388 55.803 -0.283 0.000 0.893 48 Q CB -0.292 28.223 28.738 -0.372 0.000 0.913 48 Q HN 0.508 nan 8.270 nan 0.000 0.428 49 F N -0.649 119.321 119.950 0.033 0.000 2.761 49 F HA 0.452 4.979 4.527 -0.001 0.000 0.367 49 F C 0.756 176.524 175.800 -0.053 0.000 1.386 49 F CA -0.530 57.487 58.000 0.028 0.000 1.177 49 F CB 0.932 39.997 39.000 0.108 0.000 1.092 49 F HN -0.199 nan 8.300 nan 0.000 0.517 50 G N -0.056 108.737 108.800 -0.010 0.000 2.537 50 G HA2 0.714 4.674 3.960 -0.000 0.000 0.308 50 G HA3 0.714 4.674 3.960 -0.000 0.000 0.308 50 G C -1.652 173.209 174.900 -0.065 0.000 1.237 50 G CA -0.870 44.152 45.100 -0.129 0.000 0.968 50 G HN -0.069 nan 8.290 nan 0.000 0.481 51 V N 1.099 120.984 119.914 -0.048 0.000 2.686 51 V HA 0.402 4.522 4.120 -0.000 0.000 0.306 51 V C -0.428 175.669 176.094 0.004 0.000 1.065 51 V CA -0.601 61.702 62.300 0.005 0.000 0.894 51 V CB 1.853 33.756 31.823 0.133 0.000 1.004 51 V HN 0.640 nan 8.190 nan 0.000 0.424 52 I N 3.289 123.828 120.570 -0.051 0.000 2.331 52 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 52 I C 0.545 176.605 176.117 -0.095 0.000 0.998 52 I CA -0.177 61.097 61.300 -0.044 0.000 1.267 52 I CB 1.103 39.073 38.000 -0.050 0.000 1.386 52 I HN 0.685 nan 8.210 nan 0.000 0.476 53 N N 6.614 125.325 118.700 0.019 0.000 2.968 53 N HA 0.169 4.908 4.740 -0.000 0.000 0.271 53 N C -0.618 174.885 175.510 -0.012 0.000 1.174 53 N CA -0.586 52.470 53.050 0.010 0.000 1.096 53 N CB 0.395 39.046 38.487 0.273 0.000 1.403 53 N HN 0.399 nan 8.380 nan 0.000 0.522 54 L N 2.229 123.407 121.223 -0.076 0.000 2.397 54 L HA 0.166 4.506 4.340 -0.000 0.000 0.271 54 L C 0.007 176.859 176.870 -0.030 0.000 1.148 54 L CA 0.043 54.860 54.840 -0.039 0.000 0.825 54 L CB 1.018 43.045 42.059 -0.054 0.000 1.117 54 L HN 0.307 nan 8.230 nan 0.000 0.456 55 D N 4.810 125.210 120.400 0.001 0.000 2.500 55 D HA 0.072 4.712 4.640 -0.000 0.000 0.219 55 D C -0.168 176.137 176.300 0.009 0.000 1.137 55 D CA -0.261 53.742 54.000 0.006 0.000 0.946 55 D CB 0.190 41.006 40.800 0.026 0.000 1.022 55 D HN 0.449 nan 8.370 nan 0.000 0.518 56 K N 3.839 124.229 120.400 -0.017 0.000 2.489 56 K HA 0.099 4.419 4.320 -0.000 0.000 0.278 56 K C -2.368 174.240 176.600 0.014 0.000 1.000 56 K CA -0.870 55.406 56.287 -0.017 0.000 1.012 56 K CB 0.578 33.042 32.500 -0.060 0.000 0.903 56 K HN 0.196 nan 8.250 nan 0.000 0.485 57 P HA 0.299 nan 4.420 nan 0.000 0.284 57 P C -2.714 174.613 177.300 0.044 0.000 1.258 57 P CA -2.263 60.875 63.100 0.064 0.000 0.824 57 P CB 0.549 32.321 31.700 0.119 0.000 1.038 58 P HA 0.251 nan 4.420 nan 0.000 0.268 58 P C 0.801 178.128 177.300 0.045 0.000 1.204 58 P CA 0.847 63.965 63.100 0.030 0.000 0.768 58 P CB 0.190 31.907 31.700 0.028 0.000 0.842 59 G N 3.571 112.389 108.800 0.031 0.000 2.169 59 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.173 59 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.173 59 G C -2.673 172.246 174.900 0.032 0.000 2.429 59 G CA -0.513 44.617 45.100 0.050 0.000 1.467 59 G HN 0.453 nan 8.290 nan 0.000 0.454 60 P HA 0.404 nan 4.420 nan 0.000 0.274 60 P C 0.571 177.791 177.300 -0.134 0.000 1.231 60 P CA 0.607 63.671 63.100 -0.059 0.000 0.790 60 P CB 0.777 32.356 31.700 -0.202 0.000 0.951 61 T N -1.839 112.615 114.554 -0.166 0.000 2.726 61 T HA 0.105 4.454 4.350 -0.000 0.000 0.294 61 T C 1.211 175.792 174.700 -0.198 0.000 1.013 61 T CA -0.131 61.867 62.100 -0.170 0.000 0.996 61 T CB -0.130 68.629 68.868 -0.181 0.000 1.016 61 T HN 0.190 nan 8.240 nan 0.000 0.529 62 S N -0.341 115.264 115.700 -0.157 0.000 2.406 62 S HA -0.051 4.419 4.470 -0.000 0.000 0.228 62 S C 1.801 176.407 174.600 0.010 0.000 1.020 62 S CA 0.615 58.680 58.200 -0.225 0.000 0.965 62 S CB -0.650 62.196 63.200 -0.589 0.000 0.798 62 S HN 0.778 nan 8.310 nan 0.000 0.488 63 H N 1.165 120.205 119.070 -0.051 0.000 2.321 63 H HA -0.033 4.522 4.556 -0.001 0.000 0.300 63 H C 2.201 177.420 175.328 -0.183 0.000 1.087 63 H CA 1.276 57.327 56.048 0.005 0.000 1.319 63 H CB -0.007 29.760 29.762 0.009 0.000 1.379 63 H HN 0.462 nan 8.280 nan 0.000 0.501 64 E N 0.611 120.696 120.200 -0.192 0.000 2.031 64 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 64 E C 2.489 178.455 176.600 -1.057 0.000 0.994 64 E CA 1.119 57.194 56.400 -0.542 0.000 0.800 64 E CB -0.044 29.328 29.700 -0.547 0.000 0.752 64 E HN 0.099 nan 8.360 nan 0.000 0.447 65 V N 1.012 120.348 119.914 -0.964 0.000 2.250 65 V HA -0.317 3.802 4.120 -0.000 0.000 0.253 65 V C 2.357 178.248 176.094 -0.339 0.000 1.065 65 V CA 1.870 63.720 62.300 -0.749 0.000 1.039 65 V CB -0.502 31.089 31.823 -0.386 0.000 0.647 65 V HN 0.168 nan 8.190 nan 0.000 0.446 66 V N 0.008 119.807 119.914 -0.191 0.000 2.407 66 V HA -0.262 3.857 4.120 -0.000 0.000 0.248 66 V C 2.620 178.670 176.094 -0.073 0.000 1.055 66 V CA 1.948 64.201 62.300 -0.079 0.000 1.049 66 V CB -1.213 30.598 31.823 -0.020 0.000 0.662 66 V HN 0.592 nan 8.190 nan 0.000 0.455 67 A N -0.576 122.171 122.820 -0.121 0.000 1.933 67 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 67 A C 1.937 179.598 177.584 0.128 0.000 1.175 67 A CA 1.724 53.748 52.037 -0.022 0.000 0.628 67 A CB -0.635 18.351 19.000 -0.023 0.000 0.814 67 A HN 0.635 nan 8.150 nan 0.000 0.444 68 W N 0.082 121.370 121.300 -0.020 0.000 2.355 68 W HA -0.098 4.562 4.660 0.000 0.000 0.309 68 W C 2.125 178.607 176.519 -0.061 0.000 1.206 68 W CA 0.398 57.721 57.345 -0.037 0.000 1.284 68 W CB -1.422 28.014 29.460 -0.039 0.000 1.145 68 W HN 0.280 nan 8.180 nan 0.000 0.502 69 I N 0.596 121.272 120.570 0.177 0.000 2.151 69 I HA -0.375 3.795 4.170 -0.000 0.000 0.243 69 I C 2.439 178.550 176.117 -0.009 0.000 1.080 69 I CA 1.637 62.965 61.300 0.047 0.000 1.339 69 I CB -0.608 37.404 38.000 0.019 0.000 1.039 69 I HN -0.031 nan 8.210 nan 0.000 0.409 70 K N 0.948 121.351 120.400 0.006 0.000 2.032 70 K HA -0.252 4.068 4.320 -0.000 0.000 0.209 70 K C 2.142 178.733 176.600 -0.016 0.000 1.048 70 K CA 1.962 58.242 56.287 -0.012 0.000 0.927 70 K CB -0.238 32.258 32.500 -0.006 0.000 0.712 70 K HN 0.288 nan 8.250 nan 0.000 0.441 71 K N 1.409 121.820 120.400 0.018 0.000 2.062 71 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 71 K C 1.819 178.402 176.600 -0.029 0.000 1.051 71 K CA 1.343 57.638 56.287 0.013 0.000 0.941 71 K CB -0.302 32.227 32.500 0.049 0.000 0.719 71 K HN 0.052 nan 8.250 nan 0.000 0.440 72 I N 0.863 121.399 120.570 -0.056 0.000 2.353 72 I HA -0.116 4.053 4.170 -0.000 0.000 0.248 72 I C 1.685 177.564 176.117 -0.396 0.000 1.119 72 I CA 0.873 62.088 61.300 -0.142 0.000 1.417 72 I CB -0.055 37.871 38.000 -0.124 0.000 1.078 72 I HN 0.136 nan 8.210 nan 0.000 0.421 73 L N 0.367 121.330 121.223 -0.433 0.000 2.592 73 L HA 0.141 4.481 4.340 -0.000 0.000 0.227 73 L C -0.021 176.697 176.870 -0.254 0.000 1.127 73 L CA 0.077 54.499 54.840 -0.696 0.000 0.884 73 L CB -0.607 41.192 42.059 -0.433 0.000 1.065 73 L HN 0.353 nan 8.230 nan 0.000 0.457 74 N N 1.609 120.239 118.700 -0.118 0.000 2.708 74 N HA -0.153 4.587 4.740 -0.000 0.000 0.255 74 N C -0.616 174.897 175.510 0.005 0.000 1.046 74 N CA 0.735 53.777 53.050 -0.013 0.000 0.715 74 N CB -1.280 37.235 38.487 0.047 0.000 0.895 74 N HN 0.334 nan 8.380 nan 0.000 0.545 75 L N 0.091 121.307 121.223 -0.012 0.000 2.334 75 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 75 L C 1.781 178.647 176.870 -0.008 0.000 1.013 75 L CA -0.692 54.147 54.840 -0.002 0.000 0.816 75 L CB 1.635 43.687 42.059 -0.012 0.000 1.278 75 L HN 0.064 nan 8.230 nan 0.000 0.431 76 E N 1.093 121.287 120.200 -0.010 0.000 2.076 76 E HA -0.024 4.326 4.350 -0.000 0.000 0.190 76 E C 0.169 176.753 176.600 -0.028 0.000 0.979 76 E CA 1.021 57.411 56.400 -0.017 0.000 0.807 76 E CB 0.566 30.255 29.700 -0.019 0.000 0.761 76 E HN 0.375 nan 8.360 nan 0.000 0.454 77 K N -0.911 119.467 120.400 -0.037 0.000 2.502 77 K HA 0.590 4.909 4.320 -0.000 0.000 0.257 77 K C -1.954 174.614 176.600 -0.053 0.000 0.938 77 K CA -0.459 55.799 56.287 -0.048 0.000 0.819 77 K CB 2.241 34.710 32.500 -0.052 0.000 1.333 77 K HN 0.009 nan 8.250 nan 0.000 0.434 78 A N 1.476 124.255 122.820 -0.067 0.000 2.583 78 A HA 0.653 4.972 4.320 -0.000 0.000 0.298 78 A C -1.381 176.134 177.584 -0.114 0.000 1.055 78 A CA -0.342 51.651 52.037 -0.074 0.000 0.714 78 A CB 1.508 20.472 19.000 -0.060 0.000 1.277 78 A HN 0.761 nan 8.150 nan 0.000 0.406 79 G N 0.628 109.352 108.800 -0.126 0.000 2.620 79 G HA2 0.662 4.621 3.960 -0.000 0.000 0.301 79 G HA3 0.662 4.621 3.960 -0.000 0.000 0.301 79 G C -0.806 173.986 174.900 -0.180 0.000 1.347 79 G CA -0.391 44.579 45.100 -0.217 0.000 0.971 79 G HN 1.571 nan 8.290 nan 0.000 0.488 80 H N -0.434 118.556 119.070 -0.134 0.000 2.499 80 H HA 0.778 5.333 4.556 -0.001 0.000 0.352 80 H C 0.966 176.233 175.328 -0.102 0.000 1.237 80 H CA -0.216 55.755 56.048 -0.128 0.000 1.343 80 H CB 0.820 30.508 29.762 -0.123 0.000 1.578 80 H HN 0.651 nan 8.280 nan 0.000 0.577 81 G N -0.488 108.378 108.800 0.109 0.000 2.735 81 G HA2 0.335 4.294 3.960 -0.000 0.000 0.192 81 G HA3 0.335 4.294 3.960 -0.000 0.000 0.192 81 G C 0.335 175.338 174.900 0.172 0.000 1.547 81 G CA -0.705 44.441 45.100 0.076 0.000 1.080 81 G HN 0.908 nan 8.290 nan 0.000 0.569 82 G N -0.098 108.752 108.800 0.083 0.000 2.150 82 G HA2 0.331 4.291 3.960 -0.000 0.000 0.250 82 G HA3 0.331 4.291 3.960 -0.000 0.000 0.250 82 G C 0.391 175.325 174.900 0.056 0.000 1.179 82 G CA 0.277 45.430 45.100 0.088 0.000 0.934 82 G HN 0.471 nan 8.290 nan 0.000 0.453 83 T N 3.053 117.664 114.554 0.096 0.000 2.902 83 T HA 0.175 4.525 4.350 -0.000 0.000 0.301 83 T C 0.725 175.407 174.700 -0.029 0.000 1.012 83 T CA 0.368 62.462 62.100 -0.009 0.000 1.151 83 T CB 0.437 69.377 68.868 0.120 0.000 0.946 83 T HN 0.268 nan 8.240 nan 0.000 0.542 84 L N 3.232 124.389 121.223 -0.110 0.000 2.325 84 L HA 0.398 4.737 4.340 -0.000 0.000 0.278 84 L C 0.456 177.286 176.870 -0.067 0.000 1.023 84 L CA -1.178 53.633 54.840 -0.047 0.000 0.811 84 L CB 1.326 43.351 42.059 -0.056 0.000 1.249 84 L HN 0.533 nan 8.230 nan 0.000 0.431 85 D N 3.076 123.453 120.400 -0.038 0.000 2.368 85 D HA 0.060 4.699 4.640 -0.000 0.000 0.240 85 D C -1.493 174.770 176.300 -0.062 0.000 1.169 85 D CA -1.384 52.580 54.000 -0.060 0.000 0.906 85 D CB 0.851 41.618 40.800 -0.054 0.000 1.187 85 D HN 0.244 nan 8.370 nan 0.000 0.435 86 P HA -0.155 nan 4.420 nan 0.000 0.216 86 P C 0.560 177.840 177.300 -0.033 0.000 1.153 86 P CA 1.831 64.896 63.100 -0.059 0.000 0.858 86 P CB 0.264 31.930 31.700 -0.055 0.000 0.789 87 K N -1.499 118.886 120.400 -0.025 0.000 2.418 87 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 87 K C 0.463 177.062 176.600 -0.002 0.000 1.035 87 K CA 0.247 56.528 56.287 -0.009 0.000 1.003 87 K CB -0.526 31.968 32.500 -0.008 0.000 0.793 87 K HN 0.005 nan 8.250 nan 0.000 0.494 88 V N 1.761 121.673 119.914 -0.005 0.000 2.649 88 V HA 0.192 4.311 4.120 -0.000 0.000 0.292 88 V C 0.560 176.660 176.094 0.011 0.000 1.055 88 V CA -0.560 61.748 62.300 0.014 0.000 1.023 88 V CB 1.312 33.155 31.823 0.033 0.000 0.992 88 V HN 0.356 nan 8.190 nan 0.000 0.480 89 S N 2.402 118.114 115.700 0.021 0.000 2.801 89 S HA 1.003 5.473 4.470 -0.000 0.000 0.312 89 S C 0.173 174.776 174.600 0.005 0.000 1.112 89 S CA 0.050 58.257 58.200 0.011 0.000 0.943 89 S CB 1.708 64.918 63.200 0.016 0.000 1.269 89 S HN 2.201 nan 8.310 nan 0.000 0.558 90 G N -0.732 108.064 108.800 -0.006 0.000 2.548 90 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 90 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 90 G C -0.638 174.236 174.900 -0.044 0.000 1.308 90 G CA -0.512 44.575 45.100 -0.022 0.000 0.924 90 G HN 1.626 nan 8.290 nan 0.000 0.540 91 V N 0.678 120.555 119.914 -0.061 0.000 2.420 91 V HA 0.336 4.456 4.120 -0.000 0.000 0.274 91 V C 0.633 176.660 176.094 -0.111 0.000 1.003 91 V CA 1.097 63.356 62.300 -0.069 0.000 1.092 91 V CB 0.523 32.316 31.823 -0.049 0.000 1.002 91 V HN 1.015 nan 8.190 nan 0.000 0.473 92 L N 9.659 130.803 121.223 -0.132 0.000 2.353 92 L HA 0.616 4.956 4.340 -0.000 0.000 0.270 92 L C -2.528 174.199 176.870 -0.240 0.000 1.003 92 L CA -1.737 53.002 54.840 -0.169 0.000 0.862 92 L CB 1.921 43.888 42.059 -0.154 0.000 1.221 92 L HN 0.334 nan 8.230 nan 0.000 0.430 93 P HA 0.186 nan 4.420 nan 0.000 0.271 93 P C -1.141 175.973 177.300 -0.309 0.000 1.220 93 P CA -0.057 62.676 63.100 -0.612 0.000 0.768 93 P CB 1.175 32.309 31.700 -0.942 0.000 0.848 94 V N 3.293 123.057 119.914 -0.249 0.000 2.349 94 V HA 0.505 4.624 4.120 -0.000 0.000 0.284 94 V C 0.344 176.376 176.094 -0.104 0.000 1.014 94 V CA -0.936 61.292 62.300 -0.120 0.000 0.826 94 V CB 1.123 32.901 31.823 -0.075 0.000 1.009 94 V HN 0.632 nan 8.190 nan 0.000 0.431 95 A N 6.684 129.454 122.820 -0.083 0.000 2.409 95 A HA 0.750 5.070 4.320 -0.000 0.000 0.262 95 A C -0.345 177.210 177.584 -0.048 0.000 1.113 95 A CA -0.108 51.899 52.037 -0.051 0.000 0.790 95 A CB 0.197 19.179 19.000 -0.029 0.000 1.046 95 A HN 0.810 nan 8.150 nan 0.000 0.496 96 L N 2.500 123.697 121.223 -0.044 0.000 2.325 96 L HA 0.466 4.805 4.340 -0.000 0.000 0.278 96 L C 0.641 177.472 176.870 -0.065 0.000 1.023 96 L CA -0.795 54.015 54.840 -0.050 0.000 0.811 96 L CB 1.009 43.041 42.059 -0.044 0.000 1.249 96 L HN 0.918 nan 8.230 nan 0.000 0.431 97 E N 1.604 121.762 120.200 -0.070 0.000 3.213 97 E HA -0.310 4.040 4.350 -0.000 0.000 0.374 97 E C 0.855 177.388 176.600 -0.112 0.000 1.500 97 E CA 1.690 58.028 56.400 -0.102 0.000 1.497 97 E CB -0.628 28.983 29.700 -0.149 0.000 1.692 97 E HN 0.674 nan 8.360 nan 0.000 0.494 98 K N 1.028 121.296 120.400 -0.220 0.000 2.504 98 K HA 0.156 4.475 4.320 -0.000 0.000 0.195 98 K C 1.732 178.371 176.600 0.065 0.000 1.036 98 K CA 0.841 57.024 56.287 -0.174 0.000 0.984 98 K CB 0.024 32.246 32.500 -0.463 0.000 0.788 98 K HN 0.397 nan 8.250 nan 0.000 0.488 99 A N 0.766 123.609 122.820 0.039 0.000 2.238 99 A HA 0.008 4.328 4.320 -0.000 0.000 0.210 99 A C 1.888 179.547 177.584 0.124 0.000 1.179 99 A CA 0.561 52.675 52.037 0.128 0.000 0.827 99 A CB -0.291 18.741 19.000 0.054 0.000 0.856 99 A HN 0.097 nan 8.150 nan 0.000 0.488 100 T N 0.452 115.056 114.554 0.083 0.000 2.737 100 T HA -0.200 4.150 4.350 -0.000 0.000 0.269 100 T C 1.897 176.650 174.700 0.090 0.000 1.040 100 T CA 1.820 63.945 62.100 0.043 0.000 1.142 100 T CB -0.272 68.592 68.868 -0.006 0.000 0.861 100 T HN 0.569 nan 8.240 nan 0.000 0.456 101 R N 1.004 121.628 120.500 0.206 0.000 2.280 101 R HA 0.009 4.349 4.340 -0.000 0.000 0.207 101 R C 2.415 178.904 176.300 0.314 0.000 1.043 101 R CA 0.736 56.977 56.100 0.234 0.000 1.006 101 R CB -0.496 29.910 30.300 0.176 0.000 0.885 101 R HN 0.453 nan 8.270 nan 0.000 0.467 102 V N -0.975 119.077 119.914 0.229 0.000 3.241 102 V HA -0.128 3.992 4.120 -0.000 0.000 0.269 102 V C 2.188 178.321 176.094 0.064 0.000 1.151 102 V CA 1.234 63.552 62.300 0.030 0.000 1.158 102 V CB -0.828 30.859 31.823 -0.226 0.000 0.764 102 V HN 0.173 nan 8.190 nan 0.000 0.508 103 V N 0.355 120.306 119.914 0.061 0.000 2.688 103 V HA -0.298 3.821 4.120 -0.000 0.000 0.256 103 V C 2.566 178.700 176.094 0.066 0.000 1.084 103 V CA 2.250 64.577 62.300 0.044 0.000 1.103 103 V CB -1.379 30.445 31.823 0.001 0.000 0.688 103 V HN 0.795 nan 8.190 nan 0.000 0.480 104 Q N 1.285 121.134 119.800 0.083 0.000 2.364 104 Q HA 0.031 4.370 4.340 -0.000 0.000 0.207 104 Q C 1.999 178.056 176.000 0.095 0.000 0.970 104 Q CA 1.658 57.510 55.803 0.081 0.000 0.888 104 Q CB -0.391 28.396 28.738 0.082 0.000 0.951 104 Q HN 0.664 nan 8.270 nan 0.000 0.469 105 A N 0.374 123.261 122.820 0.112 0.000 2.072 105 A HA 0.069 4.389 4.320 -0.000 0.000 0.216 105 A C 1.768 179.495 177.584 0.237 0.000 1.156 105 A CA 0.329 52.447 52.037 0.135 0.000 0.701 105 A CB 0.100 19.160 19.000 0.101 0.000 0.816 105 A HN 0.326 nan 8.150 nan 0.000 0.458 106 L N -0.578 120.751 121.223 0.178 0.000 2.416 106 L HA 0.194 4.533 4.340 -0.000 0.000 0.216 106 L C 2.165 179.091 176.870 0.095 0.000 1.098 106 L CA 0.890 55.811 54.840 0.136 0.000 0.840 106 L CB -0.691 41.427 42.059 0.098 0.000 0.981 106 L HN 0.322 nan 8.230 nan 0.000 0.462 107 L N 0.534 121.812 121.223 0.093 0.000 2.046 107 L HA -0.127 4.212 4.340 -0.000 0.000 0.208 107 L C -0.107 176.809 176.870 0.078 0.000 1.077 107 L CA 1.231 56.116 54.840 0.075 0.000 0.747 107 L CB -1.705 40.394 42.059 0.065 0.000 0.896 107 L HN 0.264 nan 8.230 nan 0.000 0.432 108 P HA -0.047 nan 4.420 nan 0.000 0.223 108 P C 0.516 177.878 177.300 0.102 0.000 1.151 108 P CA 0.812 63.966 63.100 0.090 0.000 0.787 108 P CB -0.055 31.700 31.700 0.091 0.000 0.788 109 A N 0.604 123.487 122.820 0.105 0.000 2.386 109 A HA 0.490 4.809 4.320 -0.000 0.000 0.246 109 A C 0.940 178.568 177.584 0.074 0.000 1.089 109 A CA 0.149 52.236 52.037 0.083 0.000 0.790 109 A CB -0.425 18.566 19.000 -0.015 0.000 1.042 109 A HN 0.210 nan 8.150 nan 0.000 0.497 110 G N 0.292 109.142 108.800 0.084 0.000 2.507 110 G HA2 0.534 4.494 3.960 -0.000 0.000 0.271 110 G HA3 0.534 4.494 3.960 -0.000 0.000 0.271 110 G C -0.342 174.603 174.900 0.075 0.000 1.189 110 G CA -0.572 44.610 45.100 0.137 0.000 0.859 110 G HN 0.670 nan 8.290 nan 0.000 0.542 111 K N -0.148 120.307 120.400 0.092 0.000 2.352 111 K HA 0.593 4.913 4.320 -0.000 0.000 0.240 111 K C -0.830 175.753 176.600 -0.029 0.000 1.017 111 K CA -0.838 55.432 56.287 -0.029 0.000 0.851 111 K CB 2.512 34.969 32.500 -0.071 0.000 1.261 111 K HN 0.683 nan 8.250 nan 0.000 0.451 112 E N 0.535 120.610 120.200 -0.208 0.000 2.308 112 E HA 0.454 4.804 4.350 -0.000 0.000 0.275 112 E C -1.606 174.816 176.600 -0.296 0.000 0.890 112 E CA -0.516 55.826 56.400 -0.097 0.000 0.754 112 E CB 1.309 31.029 29.700 0.033 0.000 1.207 112 E HN 0.443 nan 8.360 nan 0.000 0.426 113 Y N 0.936 121.208 120.300 -0.048 0.000 2.576 113 Y HA 0.530 5.079 4.550 -0.001 0.000 0.346 113 Y C -0.639 175.178 175.900 -0.139 0.000 1.018 113 Y CA -0.959 57.090 58.100 -0.086 0.000 1.050 113 Y CB 2.169 40.560 38.460 -0.114 0.000 1.280 113 Y HN 0.242 nan 8.280 nan 0.000 0.474 114 V N 2.316 122.242 119.914 0.020 0.000 2.378 114 V HA 0.805 4.925 4.120 -0.000 0.000 0.288 114 V C -0.305 175.667 176.094 -0.203 0.000 1.016 114 V CA -0.647 61.583 62.300 -0.117 0.000 0.840 114 V CB 0.813 32.605 31.823 -0.052 0.000 0.994 114 V HN 0.859 nan 8.190 nan 0.000 0.431 115 A N 4.947 127.459 122.820 -0.514 0.000 2.330 115 A HA 0.942 5.262 4.320 -0.000 0.000 0.329 115 A C -1.227 176.145 177.584 -0.354 0.000 1.135 115 A CA -0.660 51.084 52.037 -0.488 0.000 0.817 115 A CB 1.606 20.189 19.000 -0.694 0.000 1.269 115 A HN 0.735 nan 8.150 nan 0.000 0.469 116 L N 1.910 123.066 121.223 -0.111 0.000 2.318 116 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 116 L C -0.348 176.568 176.870 0.076 0.000 1.008 116 L CA -0.239 54.611 54.840 0.017 0.000 0.846 116 L CB 1.031 43.098 42.059 0.013 0.000 1.220 116 L HN 0.817 nan 8.230 nan 0.000 0.423 117 M N 4.038 123.744 119.600 0.177 0.000 2.264 117 M HA 0.359 4.838 4.480 -0.000 0.000 0.352 117 M C -1.394 174.898 176.300 -0.013 0.000 1.173 117 M CA -0.358 54.994 55.300 0.087 0.000 1.075 117 M CB 0.823 33.496 32.600 0.120 0.000 1.621 117 M HN 0.776 nan 8.290 nan 0.000 0.457 118 H N 4.671 123.576 119.070 -0.275 0.000 2.551 118 H HA 0.485 5.041 4.556 -0.001 0.000 0.321 118 H C -1.466 173.683 175.328 -0.298 0.000 1.028 118 H CA -0.420 55.452 56.048 -0.293 0.000 1.215 118 H CB 0.885 30.391 29.762 -0.426 0.000 1.414 118 H HN 0.746 nan 8.280 nan 0.000 0.480 119 L N 5.142 126.041 121.223 -0.540 0.000 2.417 119 L HA 0.137 4.477 4.340 -0.000 0.000 0.268 119 L C 0.891 177.579 176.870 -0.302 0.000 1.158 119 L CA 0.000 54.594 54.840 -0.410 0.000 0.819 119 L CB 0.817 42.705 42.059 -0.285 0.000 1.112 119 L HN 0.876 nan 8.230 nan 0.000 0.458 120 H N 0.647 119.651 119.070 -0.111 0.000 2.539 120 H HA 0.231 4.786 4.556 -0.001 0.000 0.269 120 H C 0.741 176.048 175.328 -0.035 0.000 0.980 120 H CA -0.071 55.966 56.048 -0.019 0.000 1.152 120 H CB 0.630 30.420 29.762 0.046 0.000 1.407 120 H HN 0.737 nan 8.280 nan 0.000 0.564 121 G N -0.396 108.418 108.800 0.023 0.000 2.687 121 G HA2 0.170 4.130 3.960 -0.000 0.000 0.291 121 G HA3 0.170 4.130 3.960 -0.000 0.000 0.291 121 G C -1.687 173.189 174.900 -0.040 0.000 1.420 121 G CA -0.799 44.302 45.100 0.002 0.000 0.796 121 G HN -0.039 nan 8.290 nan 0.000 0.485 122 D N 0.150 120.533 120.400 -0.027 0.000 2.277 122 D HA 0.487 5.127 4.640 -0.000 0.000 0.249 122 D C -0.202 176.077 176.300 -0.035 0.000 1.134 122 D CA 0.183 54.162 54.000 -0.034 0.000 0.863 122 D CB 1.882 42.670 40.800 -0.020 0.000 1.143 122 D HN 0.162 nan 8.370 nan 0.000 0.458 123 V N 3.781 123.669 119.914 -0.045 0.000 2.686 123 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 123 V C -2.213 173.860 176.094 -0.035 0.000 1.065 123 V CA -1.718 60.558 62.300 -0.041 0.000 0.894 123 V CB 2.068 33.858 31.823 -0.054 0.000 1.004 123 V HN 0.393 nan 8.190 nan 0.000 0.424 124 P HA 0.117 nan 4.420 nan 0.000 0.265 124 P C 0.848 178.134 177.300 -0.023 0.000 1.187 124 P CA 0.153 63.241 63.100 -0.020 0.000 0.766 124 P CB 0.659 32.350 31.700 -0.014 0.000 0.820 125 E N 1.327 121.516 120.200 -0.018 0.000 2.209 125 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 125 E C 1.171 177.762 176.600 -0.014 0.000 0.993 125 E CA 1.342 57.732 56.400 -0.017 0.000 0.819 125 E CB -0.018 29.677 29.700 -0.008 0.000 0.745 125 E HN 0.629 nan 8.360 nan 0.000 0.477 126 D N 0.381 120.775 120.400 -0.010 0.000 2.183 126 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 126 D C 1.844 178.138 176.300 -0.010 0.000 0.962 126 D CA 0.471 54.467 54.000 -0.007 0.000 0.849 126 D CB -0.073 40.725 40.800 -0.003 0.000 0.978 126 D HN -0.100 nan 8.370 nan 0.000 0.488 127 K N 1.515 121.907 120.400 -0.014 0.000 2.002 127 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 127 K C 2.424 179.011 176.600 -0.022 0.000 1.048 127 K CA 0.563 56.841 56.287 -0.015 0.000 0.930 127 K CB -0.787 31.702 32.500 -0.018 0.000 0.714 127 K HN 0.263 nan 8.250 nan 0.000 0.438 128 I N 0.675 121.223 120.570 -0.036 0.000 2.068 128 I HA -0.361 3.809 4.170 -0.000 0.000 0.238 128 I C 2.381 178.466 176.117 -0.053 0.000 1.046 128 I CA 1.625 62.890 61.300 -0.059 0.000 1.306 128 I CB -0.420 37.536 38.000 -0.073 0.000 1.023 128 I HN 0.091 nan 8.210 nan 0.000 0.399 129 I N 0.314 120.863 120.570 -0.036 0.000 2.194 129 I HA -0.376 3.793 4.170 -0.000 0.000 0.246 129 I C 2.793 178.907 176.117 -0.003 0.000 1.093 129 I CA 1.793 63.081 61.300 -0.020 0.000 1.355 129 I CB -0.466 37.532 38.000 -0.003 0.000 1.046 129 I HN 0.461 nan 8.210 nan 0.000 0.413 130 Q N 0.730 120.530 119.800 0.001 0.000 2.123 130 Q HA -0.145 4.195 4.340 -0.000 0.000 0.199 130 Q C 2.281 178.297 176.000 0.026 0.000 0.966 130 Q CA 1.580 57.390 55.803 0.012 0.000 0.845 130 Q CB 0.036 28.778 28.738 0.006 0.000 0.907 130 Q HN 0.366 nan 8.270 nan 0.000 0.439 131 V N 1.140 121.071 119.914 0.028 0.000 2.358 131 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 131 V C 2.415 178.611 176.094 0.170 0.000 1.047 131 V CA 1.762 64.108 62.300 0.076 0.000 1.035 131 V CB -0.442 31.421 31.823 0.065 0.000 0.658 131 V HN 0.418 nan 8.190 nan 0.000 0.452 132 M N -0.386 119.255 119.600 0.069 0.000 2.159 132 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 132 M C 2.315 178.697 176.300 0.138 0.000 1.063 132 M CA 1.638 56.962 55.300 0.039 0.000 1.110 132 M CB -0.539 31.954 32.600 -0.179 0.000 1.374 132 M HN 0.200 nan 8.290 nan 0.000 0.411 133 K N 1.229 121.682 120.400 0.088 0.000 2.160 133 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 133 K C 1.164 177.823 176.600 0.098 0.000 1.047 133 K CA 1.680 58.018 56.287 0.086 0.000 0.930 133 K CB -0.094 32.438 32.500 0.054 0.000 0.720 133 K HN 0.474 nan 8.250 nan 0.000 0.450 134 E N -0.958 119.302 120.200 0.100 0.000 2.427 134 E HA -0.069 4.281 4.350 -0.000 0.000 0.196 134 E C 1.311 177.863 176.600 -0.080 0.000 1.028 134 E CA 0.413 56.807 56.400 -0.009 0.000 0.864 134 E CB -0.008 29.639 29.700 -0.089 0.000 0.813 134 E HN 0.312 nan 8.360 nan 0.000 0.514 135 F N 1.575 121.506 119.950 -0.031 0.000 2.664 135 F HA 0.066 4.592 4.527 -0.000 0.000 0.296 135 F C 0.859 176.643 175.800 -0.027 0.000 1.125 135 F CA 0.027 58.006 58.000 -0.034 0.000 1.444 135 F CB 0.245 39.221 39.000 -0.040 0.000 1.114 135 F HN -0.171 nan 8.300 nan 0.000 0.576 136 E N 0.678 120.965 120.200 0.145 0.000 2.452 136 E HA 0.317 4.667 4.350 -0.000 0.000 0.261 136 E C 0.805 177.429 176.600 0.039 0.000 0.987 136 E CA 0.746 57.201 56.400 0.093 0.000 0.926 136 E CB 0.234 29.999 29.700 0.108 0.000 0.934 136 E HN 0.348 nan 8.360 nan 0.000 0.452 137 G N 2.628 111.439 108.800 0.017 0.000 2.472 137 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.205 137 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.205 137 G C -0.752 174.119 174.900 -0.048 0.000 1.270 137 G CA -0.793 44.300 45.100 -0.011 0.000 0.974 137 G HN 0.553 nan 8.290 nan 0.000 0.542 138 E N 0.065 120.235 120.200 -0.051 0.000 2.366 138 E HA 0.536 4.885 4.350 -0.000 0.000 0.266 138 E C 0.498 177.061 176.600 -0.062 0.000 1.051 138 E CA 0.447 56.810 56.400 -0.062 0.000 0.884 138 E CB 1.015 30.683 29.700 -0.053 0.000 1.006 138 E HN 0.718 nan 8.360 nan 0.000 0.417 139 I N -0.846 119.692 120.570 -0.054 0.000 3.264 139 I HA 0.593 4.763 4.170 -0.000 0.000 0.315 139 I C -0.773 175.312 176.117 -0.054 0.000 1.154 139 I CA -1.241 60.031 61.300 -0.047 0.000 0.962 139 I CB 2.020 40.038 38.000 0.029 0.000 1.265 139 I HN 0.374 nan 8.210 nan 0.000 0.463 140 I N 0.729 121.258 120.570 -0.067 0.000 2.571 140 I HA 0.547 4.717 4.170 -0.000 0.000 0.289 140 I C -1.501 174.586 176.117 -0.050 0.000 1.115 140 I CA -0.486 60.780 61.300 -0.057 0.000 1.045 140 I CB 2.001 39.966 38.000 -0.059 0.000 1.238 140 I HN 0.882 nan 8.210 nan 0.000 0.424 141 Q N 4.111 123.914 119.800 0.005 0.000 2.433 141 Q HA 0.713 5.053 4.340 -0.000 0.000 0.279 141 Q C -0.925 175.145 176.000 0.117 0.000 1.105 141 Q CA -1.097 54.770 55.803 0.107 0.000 0.815 141 Q CB 2.717 31.563 28.738 0.180 0.000 1.403 141 Q HN 0.690 nan 8.270 nan 0.000 0.435 154 R N 0.588 121.084 120.500 -0.006 0.000 2.728 154 R HA 0.697 5.036 4.340 -0.000 0.000 0.274 154 R C -1.617 174.661 176.300 -0.036 0.000 1.032 154 R CA -0.815 55.270 56.100 -0.024 0.000 0.866 154 R CB 1.557 31.834 30.300 -0.037 0.000 1.263 154 R HN 0.428 nan 8.270 nan 0.000 0.475 155 T N 0.200 114.730 114.554 -0.040 0.000 2.867 155 T HA 0.679 5.028 4.350 -0.000 0.000 0.282 155 T C -1.025 173.640 174.700 -0.058 0.000 1.000 155 T CA -0.524 61.548 62.100 -0.046 0.000 1.042 155 T CB 0.895 69.740 68.868 -0.038 0.000 0.973 155 T HN 0.535 nan 8.240 nan 0.000 0.465 156 R N 1.971 122.430 120.500 -0.069 0.000 2.668 156 R HA 0.513 4.853 4.340 -0.000 0.000 0.272 156 R C -1.574 174.658 176.300 -0.113 0.000 1.019 156 R CA -0.801 55.245 56.100 -0.089 0.000 0.894 156 R CB 1.533 31.774 30.300 -0.099 0.000 1.228 156 R HN 0.574 nan 8.270 nan 0.000 0.460 157 K N 2.069 122.361 120.400 -0.180 0.000 2.206 157 K HA 0.498 4.818 4.320 -0.000 0.000 0.264 157 K C -1.226 175.112 176.600 -0.436 0.000 0.967 157 K CA -0.616 55.493 56.287 -0.297 0.000 0.844 157 K CB 1.481 33.759 32.500 -0.369 0.000 1.099 157 K HN 0.312 nan 8.250 nan 0.000 0.441 158 V N 6.668 126.403 119.914 -0.298 0.000 2.318 158 V HA 0.141 4.260 4.120 -0.000 0.000 0.271 158 V C 0.150 176.129 176.094 -0.192 0.000 1.030 158 V CA -0.395 61.767 62.300 -0.230 0.000 0.844 158 V CB 0.509 32.303 31.823 -0.048 0.000 1.015 158 V HN 0.855 nan 8.190 nan 0.000 0.460 159 Y N 4.735 125.052 120.300 0.028 0.000 2.263 159 Y HA 0.016 4.566 4.550 -0.001 0.000 0.292 159 Y C 0.762 176.797 175.900 0.226 0.000 1.130 159 Y CA 0.999 59.170 58.100 0.119 0.000 1.179 159 Y CB 0.164 38.727 38.460 0.172 0.000 0.998 159 Y HN 0.738 nan 8.280 nan 0.000 0.532 160 Y N -3.183 117.249 120.300 0.219 0.000 2.604 160 Y HA 0.633 5.183 4.550 -0.000 0.000 0.331 160 Y C -1.746 174.250 175.900 0.161 0.000 1.158 160 Y CA -2.379 55.819 58.100 0.162 0.000 1.056 160 Y CB 0.728 39.276 38.460 0.146 0.000 1.330 160 Y HN -0.278 nan 8.280 nan 0.000 0.457 161 I N 2.513 123.249 120.570 0.276 0.000 2.498 161 I HA 0.399 4.568 4.170 -0.000 0.000 0.290 161 I C -1.199 175.097 176.117 0.297 0.000 1.032 161 I CA -0.650 60.792 61.300 0.238 0.000 1.073 161 I CB 2.249 40.331 38.000 0.135 0.000 1.251 161 I HN 0.846 nan 8.210 nan 0.000 0.426 162 E N 6.199 126.599 120.200 0.334 0.000 2.241 162 E HA 0.396 4.746 4.350 -0.000 0.000 0.263 162 E C -1.708 175.040 176.600 0.247 0.000 0.882 162 E CA -0.582 55.971 56.400 0.255 0.000 0.769 162 E CB 2.302 32.151 29.700 0.248 0.000 1.185 162 E HN 0.322 nan 8.360 nan 0.000 0.415 163 V N 6.901 126.915 119.914 0.167 0.000 2.408 163 V HA 0.095 4.214 4.120 -0.000 0.000 0.267 163 V C 1.200 177.369 176.094 0.125 0.000 1.047 163 V CA 0.058 62.451 62.300 0.155 0.000 0.937 163 V CB 0.841 32.704 31.823 0.065 0.000 0.999 163 V HN 0.835 nan 8.190 nan 0.000 0.472 164 L N 3.320 124.626 121.223 0.139 0.000 2.130 164 L HA 0.292 4.632 4.340 -0.000 0.000 0.200 164 L C 0.736 177.650 176.870 0.072 0.000 1.075 164 L CA 0.997 55.894 54.840 0.095 0.000 0.768 164 L CB 0.172 42.283 42.059 0.087 0.000 0.933 164 L HN 0.603 nan 8.230 nan 0.000 0.451 165 E N -0.447 119.799 120.200 0.077 0.000 2.343 165 E HA 0.523 4.873 4.350 -0.000 0.000 0.278 165 E C -1.326 175.307 176.600 0.055 0.000 0.910 165 E CA -0.372 56.062 56.400 0.056 0.000 0.757 165 E CB 2.952 32.680 29.700 0.048 0.000 1.218 165 E HN 0.005 nan 8.360 nan 0.000 0.435 166 I N 1.713 122.304 120.570 0.035 0.000 2.436 166 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 166 I C -0.449 175.679 176.117 0.018 0.000 1.010 166 I CA -0.392 60.921 61.300 0.022 0.000 1.098 166 I CB 1.769 39.772 38.000 0.005 0.000 1.266 166 I HN 0.430 nan 8.210 nan 0.000 0.434 167 E N 4.993 125.204 120.200 0.018 0.000 3.037 167 E HA 0.403 4.752 4.350 -0.000 0.000 0.220 167 E C 0.534 177.141 176.600 0.012 0.000 1.142 167 E CA -0.160 56.251 56.400 0.019 0.000 0.888 167 E CB 1.255 30.973 29.700 0.030 0.000 1.329 167 E HN 0.943 nan 8.360 nan 0.000 0.409 168 G N 2.490 111.289 108.800 -0.002 0.000 2.720 168 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.293 168 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.293 168 G C 0.893 175.763 174.900 -0.051 0.000 1.256 168 G CA 0.234 45.325 45.100 -0.016 0.000 0.974 168 G HN 0.484 nan 8.290 nan 0.000 0.551 169 R N 1.501 121.956 120.500 -0.076 0.000 2.300 169 R HA 0.180 4.520 4.340 -0.000 0.000 0.199 169 R C -0.489 175.700 176.300 -0.185 0.000 0.920 169 R CA 0.415 56.392 56.100 -0.204 0.000 1.046 169 R CB 0.204 30.272 30.300 -0.387 0.000 0.984 169 R HN 0.407 nan 8.270 nan 0.000 0.493 170 D N 1.044 121.424 120.400 -0.034 0.000 2.249 170 D HA 0.196 4.836 4.640 -0.000 0.000 0.246 170 D C -0.641 175.675 176.300 0.026 0.000 1.114 170 D CA -0.114 53.907 54.000 0.035 0.000 0.854 170 D CB 2.394 43.251 40.800 0.095 0.000 1.132 170 D HN -0.247 nan 8.370 nan 0.000 0.461 171 V N 3.336 123.277 119.914 0.046 0.000 2.444 171 V HA 0.279 4.399 4.120 -0.000 0.000 0.294 171 V C -0.349 175.873 176.094 0.213 0.000 1.022 171 V CA -0.901 61.449 62.300 0.082 0.000 0.850 171 V CB 1.804 33.629 31.823 0.003 0.000 0.992 171 V HN 0.326 nan 8.190 nan 0.000 0.426 172 L N 7.618 128.956 121.223 0.192 0.000 2.296 172 L HA 0.867 5.207 4.340 -0.000 0.000 0.286 172 L C -0.809 176.224 176.870 0.272 0.000 1.023 172 L CA 0.093 55.039 54.840 0.177 0.000 0.812 172 L CB 0.923 43.031 42.059 0.080 0.000 1.223 172 L HN 0.621 nan 8.230 nan 0.000 0.421 173 F N 2.161 122.122 119.950 0.019 0.000 2.668 173 F HA 0.701 5.228 4.527 -0.001 0.000 0.309 173 F C -0.927 174.907 175.800 0.057 0.000 1.117 173 F CA -1.167 56.853 58.000 0.034 0.000 0.951 173 F CB 1.291 40.298 39.000 0.011 0.000 1.323 173 F HN 0.285 nan 8.300 nan 0.000 0.451 174 R N 1.520 122.104 120.500 0.139 0.000 2.540 174 R HA 0.804 5.143 4.340 -0.000 0.000 0.287 174 R C -1.628 174.772 176.300 0.167 0.000 0.980 174 R CA -1.276 54.880 56.100 0.094 0.000 0.966 174 R CB 2.320 32.757 30.300 0.228 0.000 1.106 174 R HN 0.702 nan 8.270 nan 0.000 0.480 175 V N 1.299 121.225 119.914 0.021 0.000 2.808 175 V HA 0.670 4.790 4.120 -0.000 0.000 0.308 175 V C -0.805 175.085 176.094 -0.339 0.000 1.099 175 V CA -0.424 61.800 62.300 -0.126 0.000 0.920 175 V CB 2.112 33.983 31.823 0.080 0.000 1.014 175 V HN 0.883 nan 8.190 nan 0.000 0.425 176 G N 4.874 113.127 108.800 -0.911 0.000 2.368 176 G HA2 0.677 4.636 3.960 -0.000 0.000 0.320 176 G HA3 0.677 4.636 3.960 -0.000 0.000 0.320 176 G C -0.807 174.046 174.900 -0.077 0.000 1.158 176 G CA 0.003 44.808 45.100 -0.492 0.000 0.912 176 G HN 1.526 nan 8.290 nan 0.000 0.456 177 V N -0.322 119.663 119.914 0.118 0.000 3.130 177 V HA 0.687 4.807 4.120 -0.000 0.000 0.310 177 V C -0.170 176.007 176.094 0.139 0.000 1.158 177 V CA -1.336 60.985 62.300 0.034 0.000 1.029 177 V CB 1.741 33.581 31.823 0.028 0.000 1.057 177 V HN 0.786 nan 8.190 nan 0.000 0.436 178 E N 1.351 121.522 120.200 -0.048 0.000 2.404 178 E HA 0.530 4.879 4.350 -0.000 0.000 0.261 178 E C 0.391 177.036 176.600 0.074 0.000 1.074 178 E CA 0.021 56.464 56.400 0.073 0.000 0.917 178 E CB 1.302 30.973 29.700 -0.049 0.000 0.965 178 E HN 1.261 nan 8.360 nan 0.000 0.433 179 A N 2.222 125.098 122.820 0.093 0.000 2.511 179 A HA 0.405 4.725 4.320 -0.000 0.000 0.242 179 A C 1.089 178.685 177.584 0.020 0.000 1.069 179 A CA 0.699 52.779 52.037 0.072 0.000 0.763 179 A CB -0.220 18.824 19.000 0.074 0.000 1.001 179 A HN 0.913 nan 8.150 nan 0.000 0.498 180 G N 1.501 110.304 108.800 0.005 0.000 2.313 180 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.215 180 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.215 180 G C 0.530 175.288 174.900 -0.237 0.000 1.023 180 G CA 0.196 45.238 45.100 -0.098 0.000 0.626 180 G HN 1.369 nan 8.290 nan 0.000 0.503 181 T N 1.981 116.452 114.554 -0.138 0.000 2.866 181 T HA 0.321 4.671 4.350 -0.000 0.000 0.293 181 T C 0.029 174.676 174.700 -0.089 0.000 1.005 181 T CA 0.428 62.440 62.100 -0.148 0.000 1.162 181 T CB 0.292 69.126 68.868 -0.056 0.000 0.968 181 T HN 0.290 nan 8.240 nan 0.000 0.530 182 Y N 2.925 123.213 120.300 -0.021 0.000 2.383 182 Y HA 0.188 4.738 4.550 0.000 0.000 0.344 182 Y C 1.463 177.307 175.900 -0.094 0.000 0.986 182 Y CA -1.442 56.624 58.100 -0.057 0.000 1.175 182 Y CB 0.565 39.008 38.460 -0.029 0.000 1.152 182 Y HN 0.497 nan 8.280 nan 0.000 0.511 183 I N 2.240 122.785 120.570 -0.042 0.000 2.315 183 I HA -0.210 3.959 4.170 -0.000 0.000 0.248 183 I C 2.275 178.371 176.117 -0.035 0.000 1.117 183 I CA 1.214 62.437 61.300 -0.128 0.000 1.404 183 I CB -0.712 37.054 38.000 -0.390 0.000 1.071 183 I HN 0.752 nan 8.210 nan 0.000 0.419 184 R N 0.471 120.952 120.500 -0.032 0.000 2.097 184 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 184 R C 2.533 178.835 176.300 0.003 0.000 1.135 184 R CA 2.027 58.114 56.100 -0.021 0.000 0.934 184 R CB -0.625 29.632 30.300 -0.071 0.000 0.846 184 R HN 0.268 nan 8.270 nan 0.000 0.431 185 S N 0.803 116.522 115.700 0.032 0.000 2.359 185 S HA -0.156 4.314 4.470 -0.000 0.000 0.224 185 S C 1.939 176.577 174.600 0.062 0.000 1.035 185 S CA 1.287 59.504 58.200 0.028 0.000 1.018 185 S CB -0.297 63.027 63.200 0.206 0.000 0.876 185 S HN 0.221 nan 8.310 nan 0.000 0.448 186 L N 1.711 123.010 121.223 0.126 0.000 2.013 186 L HA -0.029 4.310 4.340 -0.000 0.000 0.212 186 L C 2.057 178.894 176.870 -0.055 0.000 1.073 186 L CA 1.823 56.719 54.840 0.094 0.000 0.753 186 L CB -0.699 41.382 42.059 0.036 0.000 0.890 186 L HN 0.433 nan 8.230 nan 0.000 0.432 187 I N -1.443 119.105 120.570 -0.036 0.000 2.315 187 I HA -0.311 3.859 4.170 -0.000 0.000 0.248 187 I C 2.445 178.506 176.117 -0.093 0.000 1.117 187 I CA 1.333 62.586 61.300 -0.078 0.000 1.404 187 I CB -0.388 37.624 38.000 0.021 0.000 1.071 187 I HN 0.446 nan 8.210 nan 0.000 0.419 188 H N 0.426 119.407 119.070 -0.148 0.000 2.321 188 H HA -0.205 4.351 4.556 -0.001 0.000 0.300 188 H C 2.306 177.535 175.328 -0.165 0.000 1.087 188 H CA 1.961 57.902 56.048 -0.178 0.000 1.319 188 H CB 0.034 29.646 29.762 -0.249 0.000 1.379 188 H HN 0.292 nan 8.280 nan 0.000 0.501 189 H N -0.345 118.759 119.070 0.057 0.000 2.423 189 H HA -0.066 4.490 4.556 -0.000 0.000 0.297 189 H C 2.530 177.881 175.328 0.038 0.000 1.075 189 H CA 1.434 57.536 56.048 0.091 0.000 1.342 189 H CB -0.072 29.844 29.762 0.257 0.000 1.395 189 H HN 0.437 nan 8.280 nan 0.000 0.530 190 I N 0.142 120.618 120.570 -0.156 0.000 2.315 190 I HA -0.153 4.017 4.170 -0.000 0.000 0.248 190 I C 2.759 178.784 176.117 -0.153 0.000 1.117 190 I CA 1.088 62.200 61.300 -0.314 0.000 1.404 190 I CB -0.432 37.215 38.000 -0.588 0.000 1.071 190 I HN 0.214 nan 8.210 nan 0.000 0.419 191 G N 1.143 109.818 108.800 -0.207 0.000 2.418 191 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 191 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 191 G C 1.705 176.509 174.900 -0.160 0.000 1.158 191 G CA 0.503 45.466 45.100 -0.228 0.000 0.771 191 G HN 0.260 nan 8.290 nan 0.000 0.545 192 L N 0.560 121.699 121.223 -0.141 0.000 2.056 192 L HA -0.040 4.299 4.340 -0.000 0.000 0.207 192 L C 3.406 180.287 176.870 0.017 0.000 1.078 192 L CA 0.994 55.803 54.840 -0.053 0.000 0.749 192 L CB -0.446 41.619 42.059 0.010 0.000 0.901 192 L HN 0.314 nan 8.230 nan 0.000 0.433 193 A N 0.050 122.919 122.820 0.082 0.000 1.972 193 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 193 A C 2.192 179.800 177.584 0.040 0.000 1.169 193 A CA 1.315 53.411 52.037 0.098 0.000 0.635 193 A CB -0.571 18.571 19.000 0.237 0.000 0.810 193 A HN 0.391 nan 8.150 nan 0.000 0.446 194 L N -1.887 119.339 121.223 0.005 0.000 2.395 194 L HA 0.125 4.465 4.340 -0.000 0.000 0.218 194 L C 2.107 178.960 176.870 -0.028 0.000 1.130 194 L CA 0.686 55.511 54.840 -0.025 0.000 0.826 194 L CB -0.251 41.769 42.059 -0.065 0.000 0.941 194 L HN 0.607 nan 8.230 nan 0.000 0.451 195 G N -0.021 108.763 108.800 -0.027 0.000 2.383 195 G HA2 -0.361 3.598 3.960 -0.000 0.000 0.229 195 G HA3 -0.361 3.598 3.960 -0.000 0.000 0.229 195 G C 0.999 175.886 174.900 -0.022 0.000 1.089 195 G CA 0.576 45.664 45.100 -0.019 0.000 0.640 195 G HN 0.222 nan 8.290 nan 0.000 0.510 196 V N -0.283 119.611 119.914 -0.034 0.000 3.217 196 V HA 0.519 4.639 4.120 -0.000 0.000 0.264 196 V C 1.702 177.792 176.094 -0.006 0.000 1.135 196 V CA 1.225 63.518 62.300 -0.012 0.000 1.142 196 V CB -0.823 30.987 31.823 -0.021 0.000 0.754 196 V HN 2.492 nan 8.190 nan 0.000 0.484 197 G N -0.605 108.140 108.800 -0.090 0.000 2.746 197 G HA2 0.449 4.409 3.960 -0.000 0.000 0.685 197 G HA3 0.449 4.409 3.960 -0.000 0.000 0.685 197 G C -0.462 174.162 174.900 -0.459 0.000 1.350 197 G CA -0.420 44.575 45.100 -0.174 0.000 0.837 197 G HN 2.114 nan 8.290 nan 0.000 0.564 198 A N 0.858 123.293 122.820 -0.643 0.000 2.599 198 A HA 0.884 5.204 4.320 -0.000 0.000 0.294 198 A C -0.625 176.761 177.584 -0.332 0.000 1.055 198 A CA 0.412 52.043 52.037 -0.677 0.000 0.683 198 A CB 1.325 20.103 19.000 -0.370 0.000 1.278 198 A HN 2.511 nan 8.150 nan 0.000 0.412 199 H N 0.481 119.447 119.070 -0.174 0.000 2.894 199 H HA 0.725 5.281 4.556 -0.001 0.000 0.368 199 H C -0.954 174.415 175.328 0.070 0.000 1.181 199 H CA -1.086 54.993 56.048 0.051 0.000 1.146 199 H CB 1.544 31.423 29.762 0.195 0.000 1.839 199 H HN 0.801 nan 8.280 nan 0.000 0.557 200 M N 2.547 122.232 119.600 0.142 0.000 2.146 200 M HA 0.133 4.613 4.480 -0.000 0.000 0.352 200 M C 0.019 176.412 176.300 0.155 0.000 1.343 200 M CA -0.078 55.272 55.300 0.082 0.000 1.115 200 M CB 0.803 33.438 32.600 0.058 0.000 1.657 200 M HN 0.723 nan 8.290 nan 0.000 0.471 201 S N 2.571 118.314 115.700 0.072 0.000 2.512 201 S HA 0.305 4.774 4.470 -0.000 0.000 0.216 201 S C 0.145 174.774 174.600 0.050 0.000 1.006 201 S CA -0.348 57.912 58.200 0.099 0.000 0.915 201 S CB 0.274 63.500 63.200 0.044 0.000 0.824 201 S HN 0.830 nan 8.310 nan 0.000 0.497 202 E N -0.315 119.899 120.200 0.023 0.000 2.381 202 E HA 0.592 4.941 4.350 -0.000 0.000 0.286 202 E C -2.440 174.149 176.600 -0.019 0.000 0.960 202 E CA -0.612 55.791 56.400 0.005 0.000 0.793 202 E CB 1.757 31.459 29.700 0.005 0.000 1.225 202 E HN 0.171 nan 8.360 nan 0.000 0.420 203 L N 3.216 124.433 121.223 -0.010 0.000 2.445 203 L HA 0.656 4.996 4.340 -0.000 0.000 0.262 203 L C -1.718 175.178 176.870 0.042 0.000 0.974 203 L CA -0.311 54.526 54.840 -0.005 0.000 0.822 203 L CB 1.983 44.029 42.059 -0.021 0.000 1.339 203 L HN 0.586 nan 8.230 nan 0.000 0.409 204 R N 3.391 123.942 120.500 0.085 0.000 2.510 204 R HA 0.464 4.804 4.340 -0.000 0.000 0.287 204 R C -1.379 174.977 176.300 0.093 0.000 1.084 204 R CA -0.718 55.425 56.100 0.073 0.000 0.934 204 R CB 1.372 31.686 30.300 0.023 0.000 1.201 204 R HN 0.744 nan 8.270 nan 0.000 0.431 205 R N 2.616 123.123 120.500 0.011 0.000 2.267 205 R HA 0.130 4.470 4.340 -0.000 0.000 0.319 205 R C 0.129 176.314 176.300 -0.192 0.000 1.067 205 R CA 0.429 56.357 56.100 -0.286 0.000 0.936 205 R CB 0.931 31.018 30.300 -0.355 0.000 1.006 205 R HN 0.845 nan 8.270 nan 0.000 0.452 206 T N 1.237 115.674 114.554 -0.196 0.000 3.040 206 T HA 0.154 4.504 4.350 -0.000 0.000 0.250 206 T C 0.690 175.347 174.700 -0.072 0.000 1.058 206 T CA -0.233 61.815 62.100 -0.087 0.000 0.988 206 T CB 0.129 68.977 68.868 -0.035 0.000 0.993 206 T HN 0.611 nan 8.240 nan 0.000 0.519 207 R N -0.061 120.362 120.500 -0.129 0.000 2.579 207 R HA 0.526 4.866 4.340 -0.000 0.000 0.260 207 R C -2.164 174.078 176.300 -0.097 0.000 1.103 207 R CA -0.361 55.699 56.100 -0.066 0.000 0.942 207 R CB 1.646 31.931 30.300 -0.023 0.000 1.251 207 R HN -0.008 nan 8.270 nan 0.000 0.450 208 S N 2.758 118.446 115.700 -0.020 0.000 2.496 208 S HA 0.536 5.006 4.470 -0.000 0.000 0.221 208 S C 0.268 174.885 174.600 0.028 0.000 1.260 208 S CA 0.581 58.770 58.200 -0.019 0.000 1.181 208 S CB 0.622 63.800 63.200 -0.036 0.000 1.136 208 S HN 1.232 nan 8.310 nan 0.000 0.467 209 G N 6.267 115.037 108.800 -0.050 0.000 2.565 209 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.295 209 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.295 209 G C -2.190 172.601 174.900 -0.181 0.000 1.165 209 G CA 0.215 45.201 45.100 -0.190 0.000 0.977 209 G HN 0.559 nan 8.290 nan 0.000 0.546 210 P HA 0.313 nan 4.420 nan 0.000 0.249 210 P C 0.137 177.211 177.300 -0.378 0.000 1.229 210 P CA 0.381 63.305 63.100 -0.292 0.000 0.788 210 P CB -0.017 31.475 31.700 -0.346 0.000 1.072 211 F N 0.929 120.826 119.950 -0.089 0.000 2.410 211 F HA 0.408 4.934 4.527 -0.001 0.000 0.349 211 F C 1.115 176.881 175.800 -0.056 0.000 1.117 211 F CA -0.263 57.701 58.000 -0.060 0.000 1.104 211 F CB 1.299 40.263 39.000 -0.060 0.000 1.122 211 F HN -0.372 nan 8.300 nan 0.000 0.483 212 K N 1.121 121.584 120.400 0.104 0.000 2.466 212 K HA 0.299 4.619 4.320 -0.000 0.000 0.260 212 K C -1.047 175.586 176.600 0.056 0.000 1.011 212 K CA -1.162 55.155 56.287 0.050 0.000 0.871 212 K CB 1.859 34.366 32.500 0.012 0.000 1.404 212 K HN 0.456 nan 8.250 nan 0.000 0.450 213 E N 2.724 122.944 120.200 0.033 0.000 1.985 213 E HA -0.024 4.326 4.350 -0.000 0.000 0.268 213 E C -1.015 175.606 176.600 0.036 0.000 1.219 213 E CA 0.387 56.807 56.400 0.034 0.000 0.942 213 E CB 0.081 29.795 29.700 0.023 0.000 1.045 213 E HN 0.409 nan 8.360 nan 0.000 0.413 214 D N 0.918 121.346 120.400 0.046 0.000 2.798 214 D HA 0.084 4.723 4.640 -0.000 0.000 0.308 214 D C 0.637 176.971 176.300 0.056 0.000 1.187 214 D CA -0.650 53.376 54.000 0.043 0.000 1.033 214 D CB 0.261 41.081 40.800 0.032 0.000 1.445 214 D HN -0.056 nan 8.370 nan 0.000 0.550 215 E N -0.662 119.573 120.200 0.057 0.000 2.338 215 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 215 E C 1.580 178.236 176.600 0.092 0.000 1.007 215 E CA 1.449 57.893 56.400 0.074 0.000 0.849 215 E CB -0.297 29.445 29.700 0.070 0.000 0.774 215 E HN 0.675 nan 8.360 nan 0.000 0.506 216 T N -1.380 113.225 114.554 0.085 0.000 3.067 216 T HA -0.043 4.307 4.350 -0.000 0.000 0.261 216 T C 1.014 175.781 174.700 0.111 0.000 1.110 216 T CA -0.224 61.936 62.100 0.101 0.000 1.113 216 T CB -0.106 68.819 68.868 0.094 0.000 0.917 216 T HN -0.056 nan 8.240 nan 0.000 0.499 217 L N 2.021 123.303 121.223 0.098 0.000 2.456 217 L HA 0.490 4.830 4.340 -0.000 0.000 0.277 217 L C -0.441 176.476 176.870 0.079 0.000 1.124 217 L CA -0.316 54.575 54.840 0.085 0.000 0.880 217 L CB -0.076 42.024 42.059 0.068 0.000 1.192 217 L HN 0.375 nan 8.230 nan 0.000 0.463 218 I N 4.718 125.331 120.570 0.071 0.000 2.433 218 I HA 0.382 4.551 4.170 -0.000 0.000 0.292 218 I C 0.389 176.531 176.117 0.041 0.000 1.001 218 I CA -0.439 60.899 61.300 0.064 0.000 1.119 218 I CB 1.851 39.901 38.000 0.084 0.000 1.289 218 I HN 0.793 nan 8.210 nan 0.000 0.438 219 T N 3.776 118.353 114.554 0.039 0.000 2.726 219 T HA 0.230 4.580 4.350 -0.000 0.000 0.294 219 T C 1.227 175.960 174.700 0.056 0.000 1.013 219 T CA -0.451 61.688 62.100 0.065 0.000 0.996 219 T CB 1.035 69.963 68.868 0.100 0.000 1.016 219 T HN 0.604 nan 8.240 nan 0.000 0.529 220 L N 0.162 121.437 121.223 0.087 0.000 2.056 220 L HA -0.062 4.277 4.340 -0.000 0.000 0.207 220 L C 3.068 179.905 176.870 -0.055 0.000 1.078 220 L CA 1.310 56.155 54.840 0.008 0.000 0.749 220 L CB -0.692 41.361 42.059 -0.011 0.000 0.901 220 L HN 0.776 nan 8.230 nan 0.000 0.433 221 H N -0.526 118.521 119.070 -0.038 0.000 2.289 221 H HA -0.207 4.349 4.556 -0.001 0.000 0.296 221 H C 1.752 176.978 175.328 -0.169 0.000 1.091 221 H CA 1.759 57.765 56.048 -0.069 0.000 1.274 221 H CB -0.208 29.523 29.762 -0.051 0.000 1.364 221 H HN 0.369 nan 8.280 nan 0.000 0.490 222 D N 0.816 121.163 120.400 -0.088 0.000 2.123 222 D HA -0.122 4.518 4.640 -0.000 0.000 0.196 222 D C 2.407 178.323 176.300 -0.640 0.000 0.992 222 D CA 0.567 54.269 54.000 -0.498 0.000 0.833 222 D CB -0.350 40.196 40.800 -0.424 0.000 0.954 222 D HN 0.158 nan 8.370 nan 0.000 0.455 223 L N 0.834 121.921 121.223 -0.225 0.000 2.012 223 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 223 L C 2.425 179.330 176.870 0.059 0.000 1.073 223 L CA 1.581 56.414 54.840 -0.011 0.000 0.748 223 L CB -0.608 41.482 42.059 0.051 0.000 0.891 223 L HN 0.049 nan 8.230 nan 0.000 0.431 224 V N -2.788 117.110 119.914 -0.026 0.000 2.719 224 V HA -0.114 4.006 4.120 -0.000 0.000 0.252 224 V C 1.988 178.080 176.094 -0.003 0.000 1.065 224 V CA 1.778 64.063 62.300 -0.025 0.000 1.086 224 V CB -0.764 31.045 31.823 -0.023 0.000 0.700 224 V HN 0.412 nan 8.190 nan 0.000 0.467 225 D N -0.183 120.162 120.400 -0.092 0.000 2.117 225 D HA -0.109 4.530 4.640 -0.000 0.000 0.198 225 D C 2.120 178.122 176.300 -0.496 0.000 0.982 225 D CA 1.593 55.419 54.000 -0.289 0.000 0.828 225 D CB -0.328 40.250 40.800 -0.370 0.000 0.967 225 D HN 0.546 nan 8.370 nan 0.000 0.464 226 Y N -0.040 120.120 120.300 -0.233 0.000 2.224 226 Y HA -0.184 4.366 4.550 -0.001 0.000 0.289 226 Y C 2.305 178.310 175.900 0.175 0.000 1.146 226 Y CA 0.005 58.161 58.100 0.094 0.000 1.182 226 Y CB -1.291 37.432 38.460 0.438 0.000 0.983 226 Y HN 0.088 nan 8.280 nan 0.000 0.524 227 Y N -0.343 119.965 120.300 0.012 0.000 2.097 227 Y HA -0.336 4.214 4.550 -0.000 0.000 0.282 227 Y C 2.243 177.973 175.900 -0.284 0.000 1.152 227 Y CA 1.612 59.423 58.100 -0.482 0.000 1.136 227 Y CB -1.078 37.027 38.460 -0.592 0.000 0.975 227 Y HN 0.119 nan 8.280 nan 0.000 0.498 228 Y N -1.290 118.927 120.300 -0.139 0.000 2.224 228 Y HA -0.254 4.296 4.550 -0.000 0.000 0.289 228 Y C 2.410 178.334 175.900 0.039 0.000 1.146 228 Y CA 1.416 59.416 58.100 -0.167 0.000 1.182 228 Y CB -0.723 37.688 38.460 -0.082 0.000 0.983 228 Y HN 0.107 nan 8.280 nan 0.000 0.524 229 F N -1.819 118.267 119.950 0.227 0.000 2.154 229 F HA -0.341 4.186 4.527 -0.000 0.000 0.301 229 F C 2.237 178.153 175.800 0.194 0.000 1.087 229 F CA 0.927 59.052 58.000 0.208 0.000 1.274 229 F CB -0.449 38.713 39.000 0.270 0.000 1.009 229 F HN 0.302 nan 8.300 nan 0.000 0.485 230 W N 1.523 122.919 121.300 0.159 0.000 2.480 230 W HA -0.036 4.624 4.660 -0.000 0.000 0.299 230 W C 2.142 178.604 176.519 -0.094 0.000 1.187 230 W CA 0.881 58.245 57.345 0.032 0.000 1.347 230 W CB -0.491 28.972 29.460 0.005 0.000 1.121 230 W HN -0.295 nan 8.180 nan 0.000 0.533 231 K N 0.408 120.396 120.400 -0.687 0.000 2.228 231 K HA -0.044 4.276 4.320 -0.000 0.000 0.202 231 K C 1.562 177.897 176.600 -0.442 0.000 1.051 231 K CA 1.583 57.302 56.287 -0.947 0.000 0.960 231 K CB -0.019 31.788 32.500 -1.155 0.000 0.743 231 K HN 0.228 nan 8.250 nan 0.000 0.458 232 E N -1.084 119.004 120.200 -0.187 0.000 2.562 232 E HA 0.038 4.388 4.350 -0.000 0.000 0.214 232 E C -0.257 176.341 176.600 -0.003 0.000 0.979 232 E CA 0.238 56.602 56.400 -0.061 0.000 1.002 232 E CB 0.844 30.559 29.700 0.025 0.000 1.048 232 E HN 0.229 nan 8.360 nan 0.000 0.488 233 D N -0.850 119.569 120.400 0.031 0.000 2.520 233 D HA 0.133 4.773 4.640 -0.000 0.000 0.223 233 D C 1.113 177.448 176.300 0.058 0.000 1.186 233 D CA 0.572 54.607 54.000 0.058 0.000 0.821 233 D CB 1.107 41.970 40.800 0.105 0.000 1.072 233 D HN 0.175 nan 8.370 nan 0.000 0.518 234 G N 1.067 109.894 108.800 0.047 0.000 2.189 234 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.267 234 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.267 234 G C 0.137 175.161 174.900 0.205 0.000 0.975 234 G CA 0.003 45.163 45.100 0.101 0.000 0.644 234 G HN 0.325 nan 8.290 nan 0.000 0.537 235 I N 1.118 121.832 120.570 0.240 0.000 2.363 235 I HA 0.254 4.424 4.170 -0.000 0.000 0.292 235 I C 1.156 177.500 176.117 0.377 0.000 1.075 235 I CA 0.168 61.627 61.300 0.264 0.000 1.333 235 I CB 0.928 39.083 38.000 0.259 0.000 1.415 235 I HN 0.307 nan 8.210 nan 0.000 0.502 236 E N 4.198 124.543 120.200 0.241 0.000 2.276 236 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 236 E C 1.507 178.107 176.600 -0.001 0.000 0.983 236 E CA 0.229 56.695 56.400 0.110 0.000 0.861 236 E CB 0.506 30.217 29.700 0.017 0.000 0.817 236 E HN 0.585 nan 8.360 nan 0.000 0.485 237 E N -0.103 120.043 120.200 -0.090 0.000 2.035 237 E HA -0.254 4.096 4.350 -0.000 0.000 0.204 237 E C 1.749 178.185 176.600 -0.274 0.000 1.025 237 E CA 1.802 58.024 56.400 -0.297 0.000 0.835 237 E CB -0.243 29.071 29.700 -0.643 0.000 0.764 237 E HN 0.415 nan 8.360 nan 0.000 0.457 238 Y N -0.998 119.277 120.300 -0.041 0.000 2.293 238 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 238 Y C 2.105 177.976 175.900 -0.048 0.000 1.137 238 Y CA 0.841 58.786 58.100 -0.257 0.000 1.202 238 Y CB -0.172 37.934 38.460 -0.591 0.000 0.990 238 Y HN 0.110 nan 8.280 nan 0.000 0.537 239 F N 0.450 120.492 119.950 0.153 0.000 2.293 239 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 239 F C 2.442 178.304 175.800 0.102 0.000 1.089 239 F CA 0.887 59.021 58.000 0.223 0.000 1.377 239 F CB -0.301 38.849 39.000 0.249 0.000 1.051 239 F HN -0.198 nan 8.300 nan 0.000 0.511 240 R N 0.754 121.233 120.500 -0.035 0.000 2.083 240 R HA -0.180 4.159 4.340 -0.000 0.000 0.237 240 R C 2.110 178.382 176.300 -0.047 0.000 1.137 240 R CA 1.849 57.875 56.100 -0.123 0.000 0.951 240 R CB -0.198 29.983 30.300 -0.199 0.000 0.851 240 R HN 0.267 nan 8.270 nan 0.000 0.434 241 K N -0.369 120.012 120.400 -0.031 0.000 2.209 241 K HA -0.078 4.242 4.320 -0.000 0.000 0.204 241 K C 1.905 178.548 176.600 0.072 0.000 1.048 241 K CA 1.148 57.451 56.287 0.027 0.000 0.940 241 K CB -0.056 32.464 32.500 0.033 0.000 0.729 241 K HN 0.176 nan 8.250 nan 0.000 0.451 242 A N 1.170 124.024 122.820 0.057 0.000 2.067 242 A HA -0.039 4.280 4.320 -0.000 0.000 0.219 242 A C 0.841 178.377 177.584 -0.080 0.000 1.158 242 A CA 0.746 52.811 52.037 0.047 0.000 0.661 242 A CB -0.105 18.952 19.000 0.095 0.000 0.801 242 A HN 0.066 nan 8.150 nan 0.000 0.452 243 I N 0.827 121.312 120.570 -0.142 0.000 2.404 243 I HA 0.323 4.493 4.170 -0.000 0.000 0.293 243 I C -0.806 175.279 176.117 -0.055 0.000 0.992 243 I CA -0.665 60.525 61.300 -0.184 0.000 1.149 243 I CB 1.324 39.075 38.000 -0.415 0.000 1.315 243 I HN 0.208 nan 8.210 nan 0.000 0.446 244 Q N 6.411 126.185 119.800 -0.043 0.000 2.214 244 Q HA 0.512 4.852 4.340 -0.000 0.000 0.251 244 Q C -2.403 173.577 176.000 -0.033 0.000 0.936 244 Q CA -2.269 53.557 55.803 0.038 0.000 0.894 244 Q CB 0.852 29.649 28.738 0.099 0.000 1.252 244 Q HN 0.286 nan 8.270 nan 0.000 0.448 245 P HA 0.054 nan 4.420 nan 0.000 0.271 245 P C 0.719 178.052 177.300 0.055 0.000 1.216 245 P CA -0.017 63.129 63.100 0.077 0.000 0.776 245 P CB 0.362 32.149 31.700 0.145 0.000 0.881 246 M N 0.649 120.285 119.600 0.061 0.000 2.260 246 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 246 M C 1.086 177.377 176.300 -0.014 0.000 1.066 246 M CA 1.955 57.269 55.300 0.022 0.000 1.082 246 M CB -1.132 31.466 32.600 -0.003 0.000 1.388 246 M HN 0.101 nan 8.290 nan 0.000 0.419 247 E N 1.656 121.857 120.200 0.002 0.000 2.147 247 E HA -0.235 4.114 4.350 -0.000 0.000 0.199 247 E C 1.916 178.504 176.600 -0.020 0.000 1.005 247 E CA 2.032 58.426 56.400 -0.010 0.000 0.810 247 E CB -0.375 29.342 29.700 0.029 0.000 0.736 247 E HN 0.601 nan 8.360 nan 0.000 0.460 248 K N 0.687 121.073 120.400 -0.025 0.000 2.089 248 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 248 K C 1.699 178.211 176.600 -0.148 0.000 1.048 248 K CA 1.633 57.853 56.287 -0.112 0.000 0.926 248 K CB -0.480 31.927 32.500 -0.155 0.000 0.714 248 K HN 0.144 nan 8.250 nan 0.000 0.448 249 A N -0.364 122.450 122.820 -0.010 0.000 2.248 249 A HA 0.032 4.351 4.320 -0.000 0.000 0.210 249 A C 1.518 179.203 177.584 0.168 0.000 1.174 249 A CA 1.190 53.303 52.037 0.126 0.000 0.750 249 A CB 0.010 19.122 19.000 0.187 0.000 0.780 249 A HN 0.167 nan 8.150 nan 0.000 0.478 250 V N -1.177 118.783 119.914 0.076 0.000 3.398 250 V HA 0.045 4.165 4.120 -0.000 0.000 0.298 250 V C 1.481 177.579 176.094 0.006 0.000 1.496 250 V CA 0.095 62.400 62.300 0.010 0.000 1.044 250 V CB 0.065 31.835 31.823 -0.089 0.000 0.880 250 V HN 0.562 nan 8.190 nan 0.000 0.443 251 E N 0.912 121.165 120.200 0.087 0.000 2.273 251 E HA -0.238 4.111 4.350 -0.000 0.000 0.198 251 E C 1.660 178.318 176.600 0.097 0.000 1.002 251 E CA 1.577 58.016 56.400 0.066 0.000 0.828 251 E CB -0.029 29.679 29.700 0.013 0.000 0.747 251 E HN 0.853 nan 8.360 nan 0.000 0.491 252 H N -0.891 118.156 119.070 -0.038 0.000 2.575 252 H HA 0.194 4.749 4.556 -0.001 0.000 0.267 252 H C 0.826 176.140 175.328 -0.024 0.000 0.966 252 H CA -0.146 55.883 56.048 -0.032 0.000 1.165 252 H CB -0.273 29.472 29.762 -0.029 0.000 1.433 252 H HN -0.002 nan 8.280 nan 0.000 0.544 253 L N 2.192 123.140 121.223 -0.458 0.000 2.399 253 L HA 0.350 4.690 4.340 -0.000 0.000 0.266 253 L C -2.188 174.619 176.870 -0.106 0.000 1.114 253 L CA -2.120 52.524 54.840 -0.327 0.000 0.804 253 L CB 0.786 42.632 42.059 -0.355 0.000 1.146 253 L HN -0.024 nan 8.230 nan 0.000 0.451 254 P HA 0.210 nan 4.420 nan 0.000 0.271 254 P C -1.256 176.074 177.300 0.049 0.000 1.218 254 P CA -0.220 62.952 63.100 0.120 0.000 0.780 254 P CB 0.642 32.372 31.700 0.050 0.000 0.901 255 K N 0.669 121.098 120.400 0.048 0.000 2.385 255 K HA 0.660 4.980 4.320 -0.000 0.000 0.248 255 K C -1.089 175.193 176.600 -0.530 0.000 0.955 255 K CA -1.127 54.846 56.287 -0.522 0.000 0.816 255 K CB 2.383 34.200 32.500 -1.137 0.000 1.250 255 K HN 0.265 nan 8.250 nan 0.000 0.434 256 V N -0.465 119.159 119.914 -0.483 0.000 2.656 256 V HA 0.583 4.703 4.120 -0.000 0.000 0.307 256 V C -1.533 174.404 176.094 -0.261 0.000 1.051 256 V CA -0.617 61.555 62.300 -0.213 0.000 0.893 256 V CB 1.176 32.960 31.823 -0.065 0.000 0.999 256 V HN 0.720 nan 8.190 nan 0.000 0.426 257 W N 6.060 127.314 121.300 -0.077 0.000 2.433 257 W HA 0.672 5.332 4.660 0.000 0.000 0.315 257 W C -0.112 176.385 176.519 -0.037 0.000 1.087 257 W CA -0.589 56.722 57.345 -0.057 0.000 1.205 257 W CB 1.977 31.401 29.460 -0.060 0.000 1.288 257 W HN 0.816 nan 8.180 nan 0.000 0.504 258 I N -0.162 120.495 120.570 0.145 0.000 2.648 258 I HA 0.509 4.679 4.170 -0.000 0.000 0.304 258 I C -0.044 176.122 176.117 0.083 0.000 1.009 258 I CA -1.282 60.066 61.300 0.080 0.000 1.114 258 I CB 1.619 39.627 38.000 0.013 0.000 1.293 258 I HN 0.207 nan 8.210 nan 0.000 0.449 259 K N 2.704 123.148 120.400 0.074 0.000 2.380 259 K HA 0.048 4.368 4.320 -0.000 0.000 0.267 259 K C 0.145 176.796 176.600 0.086 0.000 0.990 259 K CA -0.289 56.052 56.287 0.089 0.000 0.946 259 K CB 0.507 33.057 32.500 0.083 0.000 0.937 259 K HN 0.560 nan 8.250 nan 0.000 0.491 260 D N 0.611 121.105 120.400 0.157 0.000 2.221 260 D HA -0.134 4.506 4.640 -0.000 0.000 0.204 260 D C 1.517 177.908 176.300 0.151 0.000 0.982 260 D CA 1.473 55.609 54.000 0.226 0.000 0.857 260 D CB -0.053 41.056 40.800 0.514 0.000 0.934 260 D HN 0.530 nan 8.370 nan 0.000 0.475 261 S N -0.776 115.003 115.700 0.131 0.000 2.562 261 S HA 0.229 4.699 4.470 -0.000 0.000 0.221 261 S C 1.726 176.380 174.600 0.089 0.000 0.975 261 S CA 0.398 58.660 58.200 0.102 0.000 0.918 261 S CB 0.478 63.744 63.200 0.110 0.000 0.772 261 S HN 0.229 nan 8.310 nan 0.000 0.531 262 A N 0.844 123.699 122.820 0.058 0.000 2.197 262 A HA 0.499 4.819 4.320 -0.000 0.000 0.210 262 A C 1.948 179.538 177.584 0.010 0.000 1.180 262 A CA 0.187 52.247 52.037 0.039 0.000 0.846 262 A CB -0.321 18.691 19.000 0.020 0.000 0.884 262 A HN 0.327 nan 8.150 nan 0.000 0.487 263 V N 0.251 120.136 119.914 -0.048 0.000 2.295 263 V HA -0.259 3.860 4.120 -0.000 0.000 0.246 263 V C 3.063 179.149 176.094 -0.013 0.000 1.049 263 V CA 2.142 64.355 62.300 -0.146 0.000 1.024 263 V CB -1.047 30.459 31.823 -0.528 0.000 0.648 263 V HN 0.568 nan 8.190 nan 0.000 0.447 264 A N -0.103 122.773 122.820 0.092 0.000 1.902 264 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 264 A C 2.437 180.253 177.584 0.387 0.000 1.181 264 A CA 2.065 54.263 52.037 0.269 0.000 0.623 264 A CB -0.842 18.302 19.000 0.239 0.000 0.818 264 A HN 0.584 nan 8.150 nan 0.000 0.443 265 A N -0.625 122.355 122.820 0.266 0.000 1.917 265 A HA -0.079 4.240 4.320 -0.000 0.000 0.219 265 A C 2.226 179.816 177.584 0.011 0.000 1.182 265 A CA 2.015 54.056 52.037 0.007 0.000 0.633 265 A CB -0.918 18.027 19.000 -0.093 0.000 0.819 265 A HN 0.430 nan 8.150 nan 0.000 0.448 266 V N 0.417 120.348 119.914 0.028 0.000 2.548 266 V HA -0.171 3.949 4.120 -0.000 0.000 0.249 266 V C 2.883 178.977 176.094 0.001 0.000 1.055 266 V CA 2.210 64.505 62.300 -0.009 0.000 1.065 266 V CB -1.025 30.781 31.823 -0.028 0.000 0.681 266 V HN 0.863 nan 8.190 nan 0.000 0.462 267 T N -2.983 111.594 114.554 0.038 0.000 3.035 267 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 267 T C 1.395 176.046 174.700 -0.082 0.000 1.109 267 T CA 1.088 63.172 62.100 -0.027 0.000 1.119 267 T CB -0.479 68.370 68.868 -0.030 0.000 0.900 267 T HN 0.613 nan 8.240 nan 0.000 0.503 268 H N 0.540 119.597 119.070 -0.022 0.000 2.517 268 H HA 0.339 4.895 4.556 -0.001 0.000 0.282 268 H C 1.889 177.166 175.328 -0.086 0.000 1.023 268 H CA 0.237 56.266 56.048 -0.032 0.000 1.169 268 H CB 0.161 29.919 29.762 -0.007 0.000 1.454 268 H HN 0.633 nan 8.280 nan 0.000 0.556 269 G N 0.895 109.685 108.800 -0.017 0.000 2.176 269 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 269 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 269 G C 0.610 175.468 174.900 -0.070 0.000 0.979 269 G CA 0.125 45.194 45.100 -0.052 0.000 0.641 269 G HN 0.619 nan 8.290 nan 0.000 0.530 270 A N 0.310 123.075 122.820 -0.091 0.000 2.511 270 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 270 A C 0.478 178.011 177.584 -0.084 0.000 1.069 270 A CA 0.455 52.419 52.037 -0.121 0.000 0.763 270 A CB 0.277 19.167 19.000 -0.184 0.000 1.001 270 A HN 0.293 nan 8.150 nan 0.000 0.498 271 D N 0.153 120.507 120.400 -0.077 0.000 2.357 271 D HA 0.281 4.921 4.640 -0.000 0.000 0.242 271 D C -0.193 176.075 176.300 -0.054 0.000 1.153 271 D CA 0.079 54.044 54.000 -0.058 0.000 0.918 271 D CB 0.780 41.550 40.800 -0.050 0.000 1.181 271 D HN 0.362 nan 8.370 nan 0.000 0.435 272 L N 1.621 122.819 121.223 -0.042 0.000 2.261 272 L HA 0.431 4.770 4.340 -0.000 0.000 0.289 272 L C -0.194 176.660 176.870 -0.026 0.000 1.059 272 L CA -0.259 54.561 54.840 -0.034 0.000 0.816 272 L CB 0.199 42.240 42.059 -0.030 0.000 1.191 272 L HN 0.349 nan 8.230 nan 0.000 0.431 273 A N 4.323 127.128 122.820 -0.024 0.000 2.271 273 A HA 0.430 4.750 4.320 -0.000 0.000 0.288 273 A C 1.203 178.784 177.584 -0.005 0.000 1.094 273 A CA -0.273 51.754 52.037 -0.017 0.000 0.828 273 A CB 0.707 19.696 19.000 -0.020 0.000 1.091 273 A HN 0.652 nan 8.150 nan 0.000 0.493 274 V N 1.008 120.922 119.914 -0.001 0.000 2.469 274 V HA -0.128 3.991 4.120 -0.000 0.000 0.251 274 V C -0.792 175.309 176.094 0.013 0.000 1.064 274 V CA 2.432 64.736 62.300 0.007 0.000 1.066 274 V CB -1.423 30.404 31.823 0.007 0.000 0.667 274 V HN 0.790 nan 8.190 nan 0.000 0.461 275 P HA 0.001 nan 4.420 nan 0.000 0.237 275 P C 1.303 178.618 177.300 0.025 0.000 1.178 275 P CA 1.290 64.401 63.100 0.018 0.000 0.766 275 P CB -0.203 31.507 31.700 0.017 0.000 0.876 276 G N -1.048 107.765 108.800 0.023 0.000 3.088 276 G HA2 0.130 4.090 3.960 -0.000 0.000 0.217 276 G HA3 0.130 4.090 3.960 -0.000 0.000 0.217 276 G C 0.408 175.330 174.900 0.038 0.000 1.159 276 G CA -0.130 44.987 45.100 0.029 0.000 0.760 276 G HN 0.213 nan 8.290 nan 0.000 0.550 277 I N 1.375 121.968 120.570 0.038 0.000 2.395 277 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 277 I C 1.263 177.419 176.117 0.065 0.000 1.023 277 I CA -0.508 60.825 61.300 0.055 0.000 1.350 277 I CB 1.991 40.020 38.000 0.049 0.000 1.409 277 I HN 0.075 nan 8.210 nan 0.000 0.507 278 A N 6.119 128.994 122.820 0.092 0.000 2.252 278 A HA 0.283 4.603 4.320 -0.000 0.000 0.213 278 A C 0.593 178.211 177.584 0.055 0.000 1.188 278 A CA 0.425 52.505 52.037 0.072 0.000 0.863 278 A CB 0.315 19.363 19.000 0.080 0.000 0.893 278 A HN 0.734 nan 8.150 nan 0.000 0.495 279 K N -0.804 119.660 120.400 0.107 0.000 2.768 279 K HA 0.419 4.738 4.320 -0.000 0.000 0.283 279 K C -1.974 174.791 176.600 0.276 0.000 1.078 279 K CA -0.368 55.976 56.287 0.095 0.000 0.920 279 K CB 0.820 33.285 32.500 -0.059 0.000 1.390 279 K HN 0.467 nan 8.250 nan 0.000 0.389 280 L N -1.324 120.036 121.223 0.229 0.000 2.568 280 L HA 0.614 4.953 4.340 -0.000 0.000 0.257 280 L C -0.829 176.189 176.870 0.246 0.000 1.024 280 L CA -1.220 53.779 54.840 0.265 0.000 0.854 280 L CB 1.699 43.841 42.059 0.138 0.000 1.460 280 L HN 0.638 nan 8.230 nan 0.000 0.409 281 H N 0.254 119.489 119.070 0.276 0.000 2.615 281 H HA 0.626 5.182 4.556 -0.001 0.000 0.363 281 H C 0.191 175.577 175.328 0.097 0.000 1.148 281 H CA 0.174 56.331 56.048 0.182 0.000 1.401 281 H CB 1.512 31.351 29.762 0.129 0.000 1.461 281 H HN 0.894 nan 8.280 nan 0.000 0.588 282 A N 1.101 124.057 122.820 0.226 0.000 2.271 282 A HA 0.488 4.808 4.320 -0.000 0.000 0.288 282 A C 1.319 178.952 177.584 0.081 0.000 1.094 282 A CA 0.235 52.342 52.037 0.117 0.000 0.828 282 A CB -0.146 18.902 19.000 0.080 0.000 1.091 282 A HN 1.013 nan 8.150 nan 0.000 0.493 283 G N -0.478 108.353 108.800 0.052 0.000 2.213 283 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.236 283 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.236 283 G C 0.156 175.073 174.900 0.028 0.000 0.991 283 G CA 0.071 45.188 45.100 0.029 0.000 0.629 283 G HN 0.820 nan 8.290 nan 0.000 0.517 284 I N 1.781 122.376 120.570 0.041 0.000 2.598 284 I HA 0.260 4.429 4.170 -0.000 0.000 0.284 284 I C 0.652 176.782 176.117 0.021 0.000 1.140 284 I CA 0.477 61.795 61.300 0.030 0.000 1.420 284 I CB 0.598 38.620 38.000 0.036 0.000 1.387 284 I HN 0.030 nan 8.210 nan 0.000 0.553 285 K N 6.620 127.028 120.400 0.014 0.000 2.203 285 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 285 K C -0.460 176.144 176.600 0.007 0.000 0.944 285 K CA -1.033 55.260 56.287 0.011 0.000 0.829 285 K CB 1.568 34.074 32.500 0.010 0.000 1.125 285 K HN 0.451 nan 8.250 nan 0.000 0.430 286 R N 0.253 120.757 120.500 0.006 0.000 2.587 286 R HA -0.074 4.266 4.340 -0.000 0.000 0.268 286 R C 1.048 177.349 176.300 0.002 0.000 0.978 286 R CA 1.385 57.487 56.100 0.003 0.000 1.097 286 R CB -0.230 30.072 30.300 0.003 0.000 0.917 286 R HN 1.058 nan 8.270 nan 0.000 0.414 287 G N 1.358 110.158 108.800 -0.000 0.000 2.253 287 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.251 287 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.251 287 G C -0.180 174.720 174.900 -0.000 0.000 0.998 287 G CA 0.271 45.371 45.100 0.000 0.000 0.621 287 G HN 0.637 nan 8.290 nan 0.000 0.524 288 D N 0.218 120.617 120.400 -0.001 0.000 2.423 288 D HA 0.395 5.034 4.640 -0.000 0.000 0.238 288 D C 0.605 176.899 176.300 -0.010 0.000 1.142 288 D CA -0.218 53.780 54.000 -0.003 0.000 0.884 288 D CB 1.001 41.799 40.800 -0.003 0.000 1.199 288 D HN 0.333 nan 8.370 nan 0.000 0.438 289 L N 3.610 124.825 121.223 -0.013 0.000 2.315 289 L HA 0.302 4.642 4.340 -0.000 0.000 0.283 289 L C -0.629 176.214 176.870 -0.046 0.000 1.089 289 L CA -0.307 54.520 54.840 -0.022 0.000 0.833 289 L CB 0.563 42.613 42.059 -0.015 0.000 1.170 289 L HN 0.184 nan 8.230 nan 0.000 0.442 290 V N 3.102 122.987 119.914 -0.049 0.000 2.680 290 V HA 0.960 5.079 4.120 -0.000 0.000 0.309 290 V C 0.011 176.047 176.094 -0.096 0.000 1.052 290 V CA -0.458 61.796 62.300 -0.076 0.000 0.908 290 V CB 1.388 33.171 31.823 -0.066 0.000 1.001 290 V HN 1.006 nan 8.190 nan 0.000 0.431 291 A N 5.463 128.194 122.820 -0.148 0.000 2.289 291 A HA 0.781 5.101 4.320 -0.000 0.000 0.298 291 A C -0.168 177.275 177.584 -0.236 0.000 1.208 291 A CA -0.616 51.319 52.037 -0.170 0.000 0.845 291 A CB 0.077 18.956 19.000 -0.202 0.000 1.125 291 A HN 0.912 nan 8.150 nan 0.000 0.517 292 I N 4.270 124.735 120.570 -0.174 0.000 2.312 292 I HA 0.211 4.381 4.170 -0.000 0.000 0.291 292 I C -0.211 175.778 176.117 -0.213 0.000 1.031 292 I CA -0.099 61.086 61.300 -0.191 0.000 1.293 292 I CB 0.829 38.766 38.000 -0.104 0.000 1.403 292 I HN 0.550 nan 8.210 nan 0.000 0.484 293 M N 4.666 124.068 119.600 -0.330 0.000 2.705 293 M HA 0.429 4.909 4.480 -0.000 0.000 0.311 293 M C 0.274 176.525 176.300 -0.082 0.000 1.214 293 M CA -0.712 54.430 55.300 -0.263 0.000 0.920 293 M CB 1.648 33.923 32.600 -0.541 0.000 1.687 293 M HN 0.540 nan 8.290 nan 0.000 0.481 294 T N -1.726 112.850 114.554 0.036 0.000 2.881 294 T HA 0.561 4.911 4.350 -0.000 0.000 0.278 294 T C 1.152 176.019 174.700 0.278 0.000 0.982 294 T CA -0.805 61.358 62.100 0.105 0.000 0.989 294 T CB 0.756 69.675 68.868 0.086 0.000 1.058 294 T HN 0.560 nan 8.240 nan 0.000 0.529 295 L N -0.059 121.313 121.223 0.248 0.000 2.549 295 L HA 0.076 4.416 4.340 -0.000 0.000 0.229 295 L C 2.306 179.286 176.870 0.182 0.000 1.158 295 L CA 0.998 55.970 54.840 0.219 0.000 0.842 295 L CB -0.477 41.662 42.059 0.132 0.000 0.952 295 L HN 0.703 nan 8.230 nan 0.000 0.452 296 K N -0.672 119.854 120.400 0.210 0.000 2.374 296 K HA 0.043 4.363 4.320 -0.000 0.000 0.196 296 K C -0.213 176.495 176.600 0.181 0.000 1.023 296 K CA -0.043 56.346 56.287 0.170 0.000 1.103 296 K CB 0.367 32.971 32.500 0.174 0.000 0.848 296 K HN 0.101 nan 8.250 nan 0.000 0.528 297 D N 1.516 122.058 120.400 0.236 0.000 2.981 297 D HA -0.142 4.498 4.640 -0.000 0.000 0.223 297 D C -0.840 175.553 176.300 0.154 0.000 1.151 297 D CA 1.033 55.168 54.000 0.225 0.000 0.827 297 D CB -1.096 39.834 40.800 0.218 0.000 1.101 297 D HN 0.463 nan 8.370 nan 0.000 0.426 298 E N 0.206 120.509 120.200 0.172 0.000 2.343 298 E HA 0.415 4.765 4.350 -0.000 0.000 0.269 298 E C 0.396 177.048 176.600 0.088 0.000 1.047 298 E CA -0.765 55.741 56.400 0.176 0.000 0.874 298 E CB 1.325 31.213 29.700 0.312 0.000 1.033 298 E HN 0.094 nan 8.360 nan 0.000 0.409 299 L N 3.180 124.431 121.223 0.047 0.000 2.290 299 L HA 0.104 4.444 4.340 -0.000 0.000 0.284 299 L C 0.044 176.914 176.870 -0.000 0.000 1.078 299 L CA 0.122 54.947 54.840 -0.024 0.000 0.815 299 L CB 1.149 43.159 42.059 -0.080 0.000 1.162 299 L HN 0.535 nan 8.230 nan 0.000 0.435 300 V N 4.512 124.418 119.914 -0.012 0.000 2.521 300 V HA 0.560 4.680 4.120 -0.000 0.000 0.239 300 V C 0.815 176.949 176.094 0.068 0.000 1.053 300 V CA 0.895 63.193 62.300 -0.004 0.000 1.073 300 V CB -0.335 31.457 31.823 -0.051 0.000 0.746 300 V HN 0.933 nan 8.190 nan 0.000 0.476 301 A N -0.724 122.141 122.820 0.075 0.000 2.586 301 A HA 0.697 5.017 4.320 -0.000 0.000 0.290 301 A C -2.097 175.555 177.584 0.114 0.000 1.086 301 A CA -0.404 51.720 52.037 0.144 0.000 0.665 301 A CB 1.129 20.147 19.000 0.031 0.000 1.279 301 A HN 0.033 nan 8.150 nan 0.000 0.423 302 L N 0.569 121.892 121.223 0.166 0.000 2.334 302 L HA 0.872 5.212 4.340 -0.000 0.000 0.275 302 L C 0.821 177.708 176.870 0.028 0.000 1.036 302 L CA 0.464 55.358 54.840 0.091 0.000 0.807 302 L CB 1.385 43.541 42.059 0.162 0.000 1.231 302 L HN 1.259 nan 8.230 nan 0.000 0.438 303 G N 1.251 110.050 108.800 -0.002 0.000 2.660 303 G HA2 0.446 4.406 3.960 -0.000 0.000 0.290 303 G HA3 0.446 4.406 3.960 -0.000 0.000 0.290 303 G C -1.641 173.249 174.900 -0.017 0.000 1.432 303 G CA -0.621 44.470 45.100 -0.015 0.000 0.807 303 G HN 0.343 nan 8.290 nan 0.000 0.485 304 K N 0.247 120.637 120.400 -0.017 0.000 2.206 304 K HA 0.649 4.969 4.320 -0.000 0.000 0.264 304 K C 0.281 176.872 176.600 -0.015 0.000 0.967 304 K CA -0.498 55.780 56.287 -0.014 0.000 0.844 304 K CB 1.630 34.124 32.500 -0.011 0.000 1.099 304 K HN 0.713 nan 8.250 nan 0.000 0.441 305 A N 4.067 126.879 122.820 -0.013 0.000 2.477 305 A HA 0.139 4.459 4.320 -0.000 0.000 0.246 305 A C 0.607 178.186 177.584 -0.007 0.000 1.078 305 A CA -0.004 52.026 52.037 -0.010 0.000 0.770 305 A CB 0.243 19.239 19.000 -0.006 0.000 1.011 305 A HN 0.762 nan 8.150 nan 0.000 0.494 306 M N 1.186 120.782 119.600 -0.007 0.000 2.337 306 M HA 0.335 4.815 4.480 -0.000 0.000 0.256 306 M C 0.025 176.323 176.300 -0.003 0.000 1.075 306 M CA 0.897 56.193 55.300 -0.006 0.000 1.024 306 M CB -0.739 31.855 32.600 -0.010 0.000 1.429 306 M HN 0.699 nan 8.290 nan 0.000 0.497 307 M N 0.003 119.603 119.600 0.000 0.000 2.575 307 M HA 0.336 4.816 4.480 -0.000 0.000 0.284 307 M C 0.038 176.343 176.300 0.008 0.000 1.253 307 M CA -0.584 54.719 55.300 0.004 0.000 0.861 307 M CB 2.728 35.331 32.600 0.005 0.000 1.733 307 M HN 0.086 nan 8.290 nan 0.000 0.462 308 T N -1.677 112.883 114.554 0.011 0.000 2.849 308 T HA 0.260 4.610 4.350 -0.000 0.000 0.284 308 T C 0.927 175.641 174.700 0.022 0.000 1.004 308 T CA -0.569 61.541 62.100 0.016 0.000 1.021 308 T CB 1.071 69.948 68.868 0.015 0.000 1.013 308 T HN 0.608 nan 8.240 nan 0.000 0.527 309 S N 0.653 116.371 115.700 0.031 0.000 2.374 309 S HA -0.160 4.309 4.470 -0.000 0.000 0.227 309 S C 2.251 176.873 174.600 0.036 0.000 1.037 309 S CA 1.167 59.392 58.200 0.042 0.000 1.024 309 S CB -0.393 62.841 63.200 0.057 0.000 0.861 309 S HN 0.675 nan 8.310 nan 0.000 0.456 310 Q N 0.785 120.602 119.800 0.029 0.000 2.123 310 Q HA -0.035 4.305 4.340 -0.000 0.000 0.199 310 Q C 2.095 178.106 176.000 0.020 0.000 0.966 310 Q CA 1.028 56.846 55.803 0.024 0.000 0.845 310 Q CB -0.360 28.390 28.738 0.020 0.000 0.907 310 Q HN 0.660 nan 8.270 nan 0.000 0.439 311 E N 0.310 120.521 120.200 0.017 0.000 2.058 311 E HA -0.159 4.190 4.350 -0.000 0.000 0.194 311 E C 2.080 178.689 176.600 0.015 0.000 0.997 311 E CA 1.164 57.572 56.400 0.014 0.000 0.801 311 E CB -0.161 29.545 29.700 0.011 0.000 0.746 311 E HN 0.305 nan 8.360 nan 0.000 0.450 312 M N 0.197 119.807 119.600 0.018 0.000 2.202 312 M HA -0.187 4.293 4.480 -0.000 0.000 0.262 312 M C 2.333 178.646 176.300 0.022 0.000 1.063 312 M CA 0.994 56.306 55.300 0.019 0.000 1.097 312 M CB -0.150 32.464 32.600 0.024 0.000 1.382 312 M HN 0.119 nan 8.290 nan 0.000 0.413 313 L N 0.708 121.945 121.223 0.024 0.000 2.131 313 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 313 L C 2.416 179.297 176.870 0.018 0.000 1.087 313 L CA 1.680 56.535 54.840 0.024 0.000 0.767 313 L CB -0.393 41.682 42.059 0.027 0.000 0.917 313 L HN 0.343 nan 8.230 nan 0.000 0.441 314 E N -0.878 119.332 120.200 0.016 0.000 2.318 314 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 314 E C 0.600 177.206 176.600 0.011 0.000 0.998 314 E CA 0.114 56.522 56.400 0.012 0.000 0.859 314 E CB -0.008 29.699 29.700 0.011 0.000 0.812 314 E HN 0.374 nan 8.360 nan 0.000 0.492 315 K N 0.846 121.253 120.400 0.011 0.000 2.117 315 K HA 0.171 4.490 4.320 -0.000 0.000 0.240 315 K C 0.762 177.368 176.600 0.010 0.000 1.031 315 K CA 0.616 56.909 56.287 0.009 0.000 0.909 315 K CB 1.044 33.549 32.500 0.008 0.000 1.097 315 K HN 0.069 nan 8.250 nan 0.000 0.492 316 T N -2.419 112.140 114.554 0.008 0.000 3.087 316 T HA 0.279 4.629 4.350 -0.000 0.000 0.283 316 T C 0.070 174.774 174.700 0.007 0.000 0.956 316 T CA -0.360 61.745 62.100 0.009 0.000 0.894 316 T CB 0.333 69.206 68.868 0.008 0.000 1.160 316 T HN 0.330 nan 8.240 nan 0.000 0.532 317 K N 0.009 120.412 120.400 0.004 0.000 2.522 317 K HA 0.650 4.970 4.320 -0.000 0.000 0.275 317 K C -0.707 175.892 176.600 -0.001 0.000 1.006 317 K CA -0.539 55.748 56.287 0.001 0.000 0.890 317 K CB 2.257 34.757 32.500 -0.000 0.000 1.475 317 K HN 0.375 nan 8.250 nan 0.000 0.441 318 G N 0.731 109.527 108.800 -0.005 0.000 2.539 318 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.686 318 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.686 318 G C -1.319 173.575 174.900 -0.011 0.000 1.258 318 G CA -1.127 43.968 45.100 -0.008 0.000 0.846 318 G HN 0.276 nan 8.290 nan 0.000 0.647 319 I N 1.553 122.115 120.570 -0.014 0.000 2.452 319 I HA 0.438 4.607 4.170 -0.000 0.000 0.287 319 I C 1.537 177.646 176.117 -0.013 0.000 1.079 319 I CA 0.651 61.941 61.300 -0.017 0.000 1.387 319 I CB 0.638 38.625 38.000 -0.022 0.000 1.404 319 I HN 0.985 nan 8.210 nan 0.000 0.522 320 A N 6.520 129.332 122.820 -0.012 0.000 2.085 320 A HA 0.338 4.658 4.320 -0.000 0.000 0.208 320 A C 0.563 178.140 177.584 -0.012 0.000 1.191 320 A CA 0.354 52.387 52.037 -0.008 0.000 0.799 320 A CB 0.515 19.514 19.000 -0.002 0.000 0.877 320 A HN 0.440 nan 8.150 nan 0.000 0.473 321 V N 0.989 120.892 119.914 -0.019 0.000 2.711 321 V HA 0.257 4.377 4.120 -0.000 0.000 0.304 321 V C -1.755 174.323 176.094 -0.027 0.000 1.097 321 V CA -0.977 61.309 62.300 -0.023 0.000 0.906 321 V CB 1.853 33.659 31.823 -0.030 0.000 1.015 321 V HN 0.356 nan 8.190 nan 0.000 0.427 322 D N 3.677 124.061 120.400 -0.026 0.000 2.338 322 D HA 0.273 4.913 4.640 -0.000 0.000 0.255 322 D C -0.161 176.120 176.300 -0.032 0.000 1.237 322 D CA 0.147 54.129 54.000 -0.029 0.000 0.883 322 D CB 1.448 42.233 40.800 -0.025 0.000 1.087 322 D HN 0.274 nan 8.370 nan 0.000 0.485 323 V N 5.254 125.145 119.914 -0.038 0.000 2.470 323 V HA 0.117 4.237 4.120 -0.000 0.000 0.276 323 V C 1.194 177.260 176.094 -0.046 0.000 1.040 323 V CA 0.323 62.599 62.300 -0.041 0.000 1.008 323 V CB 1.001 32.795 31.823 -0.048 0.000 0.990 323 V HN 0.629 nan 8.190 nan 0.000 0.477 324 E N 2.840 123.014 120.200 -0.043 0.000 2.399 324 E HA 0.197 4.547 4.350 -0.000 0.000 0.206 324 E C -0.137 176.414 176.600 -0.081 0.000 0.812 324 E CA -0.088 56.282 56.400 -0.050 0.000 1.138 324 E CB 0.673 30.355 29.700 -0.031 0.000 1.140 324 E HN 0.407 nan 8.360 nan 0.000 0.536 325 K N 1.880 122.228 120.400 -0.086 0.000 2.502 325 K HA 0.412 4.732 4.320 -0.000 0.000 0.254 325 K C -0.898 175.535 176.600 -0.277 0.000 0.947 325 K CA -0.527 55.634 56.287 -0.211 0.000 0.834 325 K CB 2.571 34.967 32.500 -0.173 0.000 1.112 325 K HN -0.133 nan 8.250 nan 0.000 0.427 326 V N 4.817 124.517 119.914 -0.356 0.000 2.394 326 V HA 0.313 4.433 4.120 -0.000 0.000 0.282 326 V C 0.483 176.319 176.094 -0.431 0.000 1.031 326 V CA -0.211 61.928 62.300 -0.268 0.000 0.881 326 V CB 0.597 32.314 31.823 -0.176 0.000 0.982 326 V HN 0.645 nan 8.190 nan 0.000 0.451 327 F N 2.040 121.953 119.950 -0.061 0.000 2.553 327 F HA 0.329 4.856 4.527 -0.001 0.000 0.282 327 F C 1.174 176.913 175.800 -0.101 0.000 1.089 327 F CA -0.005 57.979 58.000 -0.027 0.000 1.411 327 F CB 0.314 39.319 39.000 0.009 0.000 1.125 327 F HN 0.328 nan 8.300 nan 0.000 0.610 328 M N 2.957 122.520 119.600 -0.062 0.000 2.219 328 M HA 0.244 4.723 4.480 -0.000 0.000 0.353 328 M C -2.456 173.599 176.300 -0.408 0.000 1.304 328 M CA -1.712 53.338 55.300 -0.417 0.000 1.115 328 M CB 0.763 33.177 32.600 -0.309 0.000 1.664 328 M HN -0.258 nan 8.290 nan 0.000 0.459 329 P HA 0.119 nan 4.420 nan 0.000 0.272 329 P C -0.370 176.801 177.300 -0.216 0.000 1.223 329 P CA -0.073 62.810 63.100 -0.363 0.000 0.784 329 P CB 0.435 31.923 31.700 -0.353 0.000 0.923 330 R N 1.770 122.206 120.500 -0.107 0.000 2.193 330 R HA -0.101 4.238 4.340 -0.000 0.000 0.229 330 R C 0.937 177.335 176.300 0.164 0.000 1.110 330 R CA 1.427 57.508 56.100 -0.033 0.000 0.988 330 R CB -0.456 29.712 30.300 -0.220 0.000 0.871 330 R HN 0.631 nan 8.270 nan 0.000 0.458 331 D N -0.997 119.516 120.400 0.189 0.000 2.340 331 D HA -0.083 4.557 4.640 -0.000 0.000 0.217 331 D C 1.022 177.569 176.300 0.411 0.000 1.081 331 D CA -0.115 54.042 54.000 0.262 0.000 0.842 331 D CB -0.137 40.801 40.800 0.230 0.000 0.934 331 D HN 0.103 nan 8.370 nan 0.000 0.511 332 W N 0.603 122.013 121.300 0.183 0.000 2.436 332 W HA 0.120 4.780 4.660 0.000 0.000 0.284 332 W C 0.196 176.717 176.519 0.005 0.000 1.225 332 W CA 0.190 57.647 57.345 0.187 0.000 1.271 332 W CB -0.464 29.190 29.460 0.323 0.000 1.114 332 W HN -0.091 nan 8.180 nan 0.000 0.559 333 Y N -0.263 120.131 120.300 0.158 0.000 2.485 333 Y HA 0.386 4.936 4.550 0.000 0.000 0.345 333 Y C -1.819 173.918 175.900 -0.272 0.000 0.998 333 Y CA -3.145 54.862 58.100 -0.155 0.000 1.059 333 Y CB 0.864 39.288 38.460 -0.060 0.000 1.234 333 Y HN -0.395 nan 8.280 nan 0.000 0.461 334 P HA 0.173 nan 4.420 nan 0.000 0.274 334 P C -1.187 175.925 177.300 -0.314 0.000 1.237 334 P CA -0.669 62.181 63.100 -0.416 0.000 0.793 334 P CB 0.648 31.967 31.700 -0.635 0.000 0.977 335 K N 1.680 121.860 120.400 -0.367 0.000 2.155 335 K HA 0.113 4.433 4.320 -0.000 0.000 0.240 335 K C 0.443 176.675 176.600 -0.614 0.000 1.193 335 K CA -0.229 55.673 56.287 -0.642 0.000 1.104 335 K CB -0.548 31.327 32.500 -1.041 0.000 1.558 335 K HN 0.248 nan 8.250 nan 0.000 0.313 336 L N 1.349 122.392 121.223 -0.300 0.000 2.622 336 L HA -0.007 4.333 4.340 -0.000 0.000 0.233 336 L C 0.277 177.122 176.870 -0.042 0.000 1.156 336 L CA 0.511 55.258 54.840 -0.155 0.000 0.866 336 L CB -1.346 40.678 42.059 -0.059 0.000 0.980 336 L HN 0.532 nan 8.230 nan 0.000 0.448 337 W N 0.000 121.259 121.300 -0.068 0.000 2.388 337 W HA 0.000 4.660 4.660 0.001 0.000 0.303 337 W CA 0.000 57.314 57.345 -0.052 0.000 1.226 337 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 337 W HN 0.000 nan 8.180 nan 0.000 0.535