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 2gtb_1_A DATA FIRST_RESID 2 DATA SEQUENCE GFRKMAFPSG KVEGCMVQVT CGTTTLNGLW LDDTVYCPRH VICTAEDMLN DATA SEQUENCE PNYEDLLIRK SNHSFLVQAG NVQLRVIGHS MQNCLLRLKV DTSNPKTPKY DATA SEQUENCE KFVRIQPGQT FSVLACYNGS PSGVYQCAMR PNHTIKGSFL NGSCGSVGFN DATA SEQUENCE IDYDCVSFCY MHHMELPTGV HAGTDLEGKF YGPFVDRQTA QAAGTDTTIT DATA SEQUENCE LNVLAWLYAA VINGDRWFLN RFTTTLNDFN LVAMKYNYEP LTQDHVDILG DATA SEQUENCE PLSAQTGIAV LDMCAALKEL LQNGMNGRTI LGSTILEDEF TPFDVVRQC 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.917 3.960 -0.072 0.000 0.244 2 G C 0.000 175.003 174.900 0.172 0.000 0.946 2 G CA 0.000 45.156 45.100 0.094 0.000 0.502 3 F N 1.231 121.178 119.950 -0.005 0.000 2.653 3 F HA 0.743 5.244 4.527 -0.043 0.000 0.327 3 F C -0.478 175.363 175.800 0.069 0.000 1.195 3 F CA -0.724 57.260 58.000 -0.027 0.000 0.993 3 F CB 1.549 40.470 39.000 -0.132 0.000 1.259 3 F HN 0.144 nan 8.300 nan 0.000 0.478 4 R N 3.665 123.999 120.500 -0.277 0.000 2.795 4 R HA 0.447 4.744 4.340 -0.072 0.000 0.275 4 R C -0.941 175.375 176.300 0.027 0.000 0.981 4 R CA -1.263 54.822 56.100 -0.025 0.000 0.917 4 R CB 2.143 32.426 30.300 -0.028 0.000 1.202 4 R HN 0.423 nan 8.270 nan 0.000 0.469 5 K N 3.502 123.964 120.400 0.102 0.000 2.368 5 K HA 0.185 4.462 4.320 -0.072 0.000 0.282 5 K C -0.014 176.533 176.600 -0.088 0.000 1.035 5 K CA 0.387 56.644 56.287 -0.049 0.000 0.973 5 K CB 0.684 33.066 32.500 -0.197 0.000 0.957 5 K HN 0.532 nan 8.250 nan 0.000 0.474 6 M N 0.463 119.984 119.600 -0.132 0.000 2.530 6 M HA 0.594 5.031 4.480 -0.072 0.000 0.307 6 M C -0.469 175.691 176.300 -0.234 0.000 1.161 6 M CA -1.111 54.095 55.300 -0.158 0.000 0.903 6 M CB 2.096 34.604 32.600 -0.154 0.000 1.711 6 M HN 0.381 nan 8.290 nan 0.000 0.451 7 A N 1.642 124.349 122.820 -0.188 0.000 2.279 7 A HA 0.823 5.100 4.320 -0.072 0.000 0.303 7 A C -0.821 176.623 177.584 -0.234 0.000 1.108 7 A CA -0.550 51.366 52.037 -0.202 0.000 0.830 7 A CB 0.371 19.328 19.000 -0.072 0.000 1.106 7 A HN 0.711 nan 8.150 nan 0.000 0.493 8 F N 0.831 120.732 119.950 -0.081 0.000 2.496 8 F HA 0.324 4.818 4.527 -0.054 0.000 0.344 8 F C -1.596 174.281 175.800 0.129 0.000 1.155 8 F CA -1.225 56.794 58.000 0.031 0.000 1.302 8 F CB -0.051 38.983 39.000 0.057 0.000 1.159 8 F HN 0.311 nan 8.300 nan 0.000 0.595 9 P HA 0.020 nan 4.420 nan 0.000 0.266 9 P C 0.010 177.482 177.300 0.287 0.000 1.195 9 P CA 0.121 63.355 63.100 0.223 0.000 0.768 9 P CB 0.570 32.367 31.700 0.161 0.000 0.838 10 S N 0.425 116.251 115.700 0.209 0.000 2.540 10 S HA 0.122 4.549 4.470 -0.072 0.000 0.218 10 S C 1.951 176.563 174.600 0.020 0.000 0.977 10 S CA 0.252 58.557 58.200 0.175 0.000 0.918 10 S CB -0.591 62.719 63.200 0.183 0.000 0.806 10 S HN 0.493 nan 8.310 nan 0.000 0.496 11 G N 2.778 111.597 108.800 0.032 0.000 2.440 11 G HA2 -0.215 3.702 3.960 -0.072 0.000 0.218 11 G HA3 -0.215 3.702 3.960 -0.072 0.000 0.218 11 G C 1.454 176.329 174.900 -0.042 0.000 1.154 11 G CA 0.825 45.925 45.100 -0.000 0.000 0.767 11 G HN 0.556 nan 8.290 nan 0.000 0.552 12 K N -0.242 120.116 120.400 -0.070 0.000 2.097 12 K HA 0.019 4.296 4.320 -0.072 0.000 0.206 12 K C 2.507 179.040 176.600 -0.111 0.000 1.049 12 K CA 0.976 57.206 56.287 -0.094 0.000 0.933 12 K CB -0.096 32.337 32.500 -0.112 0.000 0.717 12 K HN 0.256 nan 8.250 nan 0.000 0.442 13 V N 1.307 121.093 119.914 -0.214 0.000 2.488 13 V HA -0.152 3.925 4.120 -0.072 0.000 0.246 13 V C 1.792 177.830 176.094 -0.094 0.000 1.046 13 V CA 1.441 63.622 62.300 -0.199 0.000 1.053 13 V CB -0.360 31.108 31.823 -0.591 0.000 0.679 13 V HN 0.277 nan 8.190 nan 0.000 0.458 14 E N 0.940 121.093 120.200 -0.077 0.000 2.097 14 E HA -0.202 4.105 4.350 -0.072 0.000 0.196 14 E C 2.115 178.716 176.600 0.001 0.000 1.000 14 E CA 1.436 57.825 56.400 -0.018 0.000 0.804 14 E CB -0.402 29.299 29.700 0.003 0.000 0.740 14 E HN 0.632 nan 8.360 nan 0.000 0.454 15 G N -0.620 108.173 108.800 -0.013 0.000 3.026 15 G HA2 -0.093 3.824 3.960 -0.072 0.000 0.208 15 G HA3 -0.093 3.824 3.960 -0.072 0.000 0.208 15 G C 0.973 175.867 174.900 -0.009 0.000 1.169 15 G CA 0.004 45.101 45.100 -0.006 0.000 0.788 15 G HN 0.265 nan 8.290 nan 0.000 0.533 16 C N 0.402 119.704 119.300 0.002 0.000 2.926 16 C HA 0.398 4.815 4.460 -0.072 0.000 0.272 16 C C 0.644 175.695 174.990 0.101 0.000 1.249 16 C CA -0.724 58.310 59.018 0.027 0.000 1.691 16 C CB -0.710 27.007 27.740 -0.038 0.000 1.983 16 C HN 0.265 nan 8.230 nan 0.000 0.615 17 M N 2.430 122.074 119.600 0.074 0.000 2.120 17 M HA 0.397 4.834 4.480 -0.072 0.000 0.354 17 M C -0.039 176.304 176.300 0.072 0.000 1.287 17 M CA 0.193 55.522 55.300 0.048 0.000 1.103 17 M CB 0.311 32.921 32.600 0.018 0.000 1.623 17 M HN 0.206 nan 8.290 nan 0.000 0.471 18 V N 1.658 121.588 119.914 0.027 0.000 3.155 18 V HA 0.708 4.785 4.120 -0.072 0.000 0.313 18 V C -0.728 175.331 176.094 -0.059 0.000 1.162 18 V CA -1.026 61.257 62.300 -0.028 0.000 1.048 18 V CB 2.013 33.765 31.823 -0.120 0.000 1.092 18 V HN 0.864 nan 8.190 nan 0.000 0.447 19 Q N 0.478 120.234 119.800 -0.073 0.000 2.266 19 Q HA 0.767 5.064 4.340 -0.072 0.000 0.261 19 Q C -1.818 174.128 176.000 -0.091 0.000 0.985 19 Q CA -0.695 55.068 55.803 -0.067 0.000 0.873 19 Q CB 2.213 30.925 28.738 -0.043 0.000 1.306 19 Q HN 0.794 nan 8.270 nan 0.000 0.447 20 V N 2.723 122.590 119.914 -0.078 0.000 2.525 20 V HA 0.465 4.542 4.120 -0.072 0.000 0.299 20 V C -0.772 175.301 176.094 -0.036 0.000 1.034 20 V CA -0.668 61.593 62.300 -0.065 0.000 0.863 20 V CB 1.963 33.741 31.823 -0.075 0.000 0.999 20 V HN 0.877 nan 8.190 nan 0.000 0.423 21 T N 3.401 117.940 114.554 -0.025 0.000 2.841 21 T HA 0.522 4.829 4.350 -0.072 0.000 0.283 21 T C -0.769 173.900 174.700 -0.051 0.000 1.000 21 T CA -0.302 61.776 62.100 -0.036 0.000 0.977 21 T CB 1.413 70.251 68.868 -0.050 0.000 0.979 21 T HN 0.701 nan 8.240 nan 0.000 0.446 22 C N 2.827 122.082 119.300 -0.074 0.000 2.396 22 C HA 0.810 5.227 4.460 -0.072 0.000 0.321 22 C C 1.536 176.456 174.990 -0.116 0.000 1.233 22 C CA 0.332 59.258 59.018 -0.152 0.000 1.440 22 C CB 0.257 27.885 27.740 -0.188 0.000 2.110 22 C HN 1.262 nan 8.230 nan 0.000 0.473 23 G N 4.046 112.769 108.800 -0.128 0.000 2.646 23 G HA2 -0.361 3.556 3.960 -0.072 0.000 0.324 23 G HA3 -0.361 3.556 3.960 -0.072 0.000 0.324 23 G C 1.018 175.882 174.900 -0.061 0.000 1.195 23 G CA 1.650 46.697 45.100 -0.088 0.000 0.976 23 G HN 1.297 nan 8.290 nan 0.000 0.546 24 T N -2.461 112.067 114.554 -0.043 0.000 3.023 24 T HA 0.455 4.762 4.350 -0.072 0.000 0.253 24 T C 0.870 175.561 174.700 -0.015 0.000 1.038 24 T CA 1.351 63.436 62.100 -0.026 0.000 0.962 24 T CB 0.320 69.177 68.868 -0.017 0.000 1.018 24 T HN 0.752 nan 8.240 nan 0.000 0.521 25 T N 2.937 117.481 114.554 -0.017 0.000 2.771 25 T HA 0.544 4.851 4.350 -0.072 0.000 0.291 25 T C -0.577 174.117 174.700 -0.009 0.000 0.954 25 T CA -0.224 61.876 62.100 -0.001 0.000 1.045 25 T CB 1.336 70.210 68.868 0.009 0.000 0.917 25 T HN 0.170 nan 8.240 nan 0.000 0.484 26 T N 4.569 119.124 114.554 0.001 0.000 2.881 26 T HA 0.655 4.962 4.350 -0.072 0.000 0.290 26 T C -0.754 173.942 174.700 -0.006 0.000 1.000 26 T CA -0.719 61.376 62.100 -0.008 0.000 0.978 26 T CB 0.937 69.806 68.868 0.001 0.000 0.997 26 T HN 0.457 nan 8.240 nan 0.000 0.443 27 L N 0.990 122.189 121.223 -0.040 0.000 2.309 27 L HA 0.771 5.068 4.340 -0.072 0.000 0.240 27 L C -0.572 176.245 176.870 -0.088 0.000 1.136 27 L CA -1.149 53.651 54.840 -0.066 0.000 0.985 27 L CB 0.401 42.391 42.059 -0.115 0.000 1.572 27 L HN 0.308 nan 8.230 nan 0.000 0.426 28 N N -0.366 118.260 118.700 -0.124 0.000 2.487 28 N HA 0.700 5.397 4.740 -0.072 0.000 0.292 28 N C -0.526 174.900 175.510 -0.141 0.000 1.108 28 N CA 0.050 53.029 53.050 -0.118 0.000 0.956 28 N CB 1.887 40.297 38.487 -0.128 0.000 1.176 28 N HN 0.995 nan 8.380 nan 0.000 0.484 29 G N -0.037 108.693 108.800 -0.116 0.000 2.658 29 G HA2 0.568 4.485 3.960 -0.072 0.000 0.292 29 G HA3 0.568 4.485 3.960 -0.072 0.000 0.292 29 G C -1.547 173.306 174.900 -0.077 0.000 1.320 29 G CA -0.392 44.637 45.100 -0.119 0.000 0.933 29 G HN 0.367 nan 8.290 nan 0.000 0.476 30 L N 0.450 121.638 121.223 -0.058 0.000 2.305 30 L HA 0.695 4.992 4.340 -0.072 0.000 0.284 30 L C -1.436 175.501 176.870 0.112 0.000 1.013 30 L CA -1.010 53.799 54.840 -0.052 0.000 0.819 30 L CB 1.370 43.283 42.059 -0.244 0.000 1.227 30 L HN 0.561 nan 8.230 nan 0.000 0.417 31 W N 7.890 129.123 121.300 -0.112 0.000 2.291 31 W HA 0.622 5.238 4.660 -0.073 0.000 0.312 31 W C -1.861 174.607 176.519 -0.085 0.000 1.061 31 W CA -1.324 55.971 57.345 -0.083 0.000 1.296 31 W CB 0.698 30.112 29.460 -0.076 0.000 1.223 31 W HN 0.361 nan 8.180 nan 0.000 0.421 32 L N 8.076 129.359 121.223 0.100 0.000 2.409 32 L HA 0.281 4.578 4.340 -0.072 0.000 0.272 32 L C 0.323 177.186 176.870 -0.011 0.000 0.980 32 L CA -0.785 53.985 54.840 -0.118 0.000 0.826 32 L CB 1.909 43.791 42.059 -0.295 0.000 1.268 32 L HN 0.435 nan 8.230 nan 0.000 0.407 33 D N 1.716 122.059 120.400 -0.094 0.000 3.528 33 D HA -0.262 4.335 4.640 -0.072 0.000 0.163 33 D C 0.156 176.485 176.300 0.049 0.000 1.069 33 D CA 1.950 55.943 54.000 -0.011 0.000 1.082 33 D CB -0.262 40.590 40.800 0.086 0.000 0.538 33 D HN 0.932 nan 8.370 nan 0.000 0.579 34 D N 0.296 120.773 120.400 0.128 0.000 2.525 34 D HA 0.183 4.780 4.640 -0.072 0.000 0.229 34 D C -0.362 176.017 176.300 0.132 0.000 1.202 34 D CA -0.009 54.111 54.000 0.201 0.000 0.828 34 D CB -0.081 40.790 40.800 0.118 0.000 1.008 34 D HN 0.126 nan 8.370 nan 0.000 0.493 35 T N -0.184 114.441 114.554 0.119 0.000 2.829 35 T HA 0.485 4.792 4.350 -0.072 0.000 0.280 35 T C -0.233 174.415 174.700 -0.086 0.000 0.999 35 T CA -0.647 61.399 62.100 -0.091 0.000 0.983 35 T CB 2.440 71.145 68.868 -0.271 0.000 0.968 35 T HN -0.124 nan 8.240 nan 0.000 0.446 36 V N 3.770 123.526 119.914 -0.263 0.000 2.370 36 V HA 0.365 4.442 4.120 -0.072 0.000 0.283 36 V C -1.002 174.840 176.094 -0.420 0.000 1.023 36 V CA -0.928 61.226 62.300 -0.243 0.000 0.857 36 V CB 0.302 31.972 31.823 -0.255 0.000 0.985 36 V HN 0.794 nan 8.190 nan 0.000 0.443 37 Y N 4.031 124.241 120.300 -0.150 0.000 2.313 37 Y HA 0.620 5.128 4.550 -0.071 0.000 0.332 37 Y C 0.584 176.343 175.900 -0.234 0.000 1.071 37 Y CA -0.429 57.551 58.100 -0.199 0.000 1.169 37 Y CB 1.428 39.741 38.460 -0.245 0.000 1.192 37 Y HN 0.873 nan 8.280 nan 0.000 0.487 38 C N 2.144 121.368 119.300 -0.127 0.000 3.311 38 C HA 0.645 5.062 4.460 -0.072 0.000 0.325 38 C C -3.144 171.683 174.990 -0.271 0.000 1.352 38 C CA -2.682 56.206 59.018 -0.216 0.000 1.308 38 C CB 1.693 29.308 27.740 -0.209 0.000 1.619 38 C HN 0.521 nan 8.230 nan 0.000 0.469 39 P HA 0.278 nan 4.420 nan 0.000 0.271 39 P C 0.724 177.808 177.300 -0.361 0.000 1.220 39 P CA -0.057 62.724 63.100 -0.532 0.000 0.768 39 P CB 0.486 31.541 31.700 -1.074 0.000 0.848 40 R N 4.140 124.527 120.500 -0.189 0.000 2.241 40 R HA -0.177 4.120 4.340 -0.072 0.000 0.224 40 R C 1.530 177.874 176.300 0.074 0.000 1.101 40 R CA 1.314 57.351 56.100 -0.105 0.000 0.995 40 R CB -0.979 29.188 30.300 -0.222 0.000 0.870 40 R HN 0.609 nan 8.270 nan 0.000 0.463 41 H N 0.002 119.144 119.070 0.121 0.000 2.567 41 H HA 0.020 4.532 4.556 -0.073 0.000 0.276 41 H C 1.685 177.087 175.328 0.123 0.000 1.016 41 H CA 0.765 56.961 56.048 0.247 0.000 1.186 41 H CB -0.146 29.753 29.762 0.229 0.000 1.351 41 H HN 0.154 nan 8.280 nan 0.000 0.605 42 V N 2.664 122.549 119.914 -0.049 0.000 2.469 42 V HA -0.235 3.842 4.120 -0.072 0.000 0.251 42 V C 2.481 178.604 176.094 0.050 0.000 1.064 42 V CA 1.777 64.070 62.300 -0.012 0.000 1.066 42 V CB -0.675 31.122 31.823 -0.043 0.000 0.667 42 V HN 0.658 nan 8.190 nan 0.000 0.461 43 I N -1.715 118.917 120.570 0.103 0.000 3.291 43 I HA 0.065 4.192 4.170 -0.072 0.000 0.279 43 I C 0.931 177.070 176.117 0.036 0.000 1.294 43 I CA -0.012 61.322 61.300 0.056 0.000 1.428 43 I CB -0.838 37.222 38.000 0.100 0.000 1.070 43 I HN 0.204 nan 8.210 nan 0.000 0.478 44 C N 2.905 122.253 119.300 0.080 0.000 2.536 44 C HA 0.429 4.846 4.460 -0.072 0.000 0.396 44 C C 1.321 176.315 174.990 0.007 0.000 1.279 44 C CA -0.251 58.782 59.018 0.026 0.000 2.148 44 C CB 0.511 28.287 27.740 0.059 0.000 2.584 44 C HN 0.588 nan 8.230 nan 0.000 0.579 45 T N 0.072 114.613 114.554 -0.021 0.000 2.912 45 T HA 0.522 4.829 4.350 -0.072 0.000 0.280 45 T C 1.074 175.765 174.700 -0.016 0.000 0.989 45 T CA -0.066 62.023 62.100 -0.019 0.000 0.995 45 T CB 1.225 70.076 68.868 -0.030 0.000 1.077 45 T HN 0.757 nan 8.240 nan 0.000 0.531 46 A N 0.840 123.654 122.820 -0.011 0.000 1.940 46 A HA -0.112 4.165 4.320 -0.072 0.000 0.219 46 A C 2.201 179.776 177.584 -0.014 0.000 1.176 46 A CA 1.631 53.663 52.037 -0.008 0.000 0.631 46 A CB -0.841 18.155 19.000 -0.006 0.000 0.814 46 A HN 0.966 nan 8.150 nan 0.000 0.446 47 E N -1.005 119.183 120.200 -0.020 0.000 2.481 47 E HA -0.048 4.259 4.350 -0.072 0.000 0.195 47 E C -0.580 176.002 176.600 -0.031 0.000 1.047 47 E CA 0.708 57.095 56.400 -0.022 0.000 0.867 47 E CB -0.022 29.665 29.700 -0.021 0.000 0.858 47 E HN 0.360 nan 8.360 nan 0.000 0.513 48 D N 0.390 120.766 120.400 -0.040 0.000 2.739 48 D HA 0.280 4.877 4.640 -0.072 0.000 0.335 48 D C 0.199 176.458 176.300 -0.069 0.000 1.216 48 D CA -0.198 53.768 54.000 -0.057 0.000 0.808 48 D CB 0.179 40.935 40.800 -0.073 0.000 1.121 48 D HN 0.018 nan 8.370 nan 0.000 0.499 49 M N 0.081 119.655 119.600 -0.043 0.000 2.502 49 M HA 0.165 4.602 4.480 -0.072 0.000 0.243 49 M C 1.794 178.075 176.300 -0.032 0.000 1.130 49 M CA 0.236 55.516 55.300 -0.033 0.000 1.055 49 M CB 0.854 33.444 32.600 -0.017 0.000 1.457 49 M HN 0.237 nan 8.290 nan 0.000 0.488 50 L N 0.467 121.669 121.223 -0.035 0.000 2.049 50 L HA -0.035 4.262 4.340 -0.072 0.000 0.203 50 L C 0.258 177.112 176.870 -0.027 0.000 1.074 50 L CA 1.082 55.907 54.840 -0.025 0.000 0.749 50 L CB 0.232 42.278 42.059 -0.021 0.000 0.907 50 L HN 0.353 nan 8.230 nan 0.000 0.439 51 N N 0.644 119.317 118.700 -0.045 0.000 2.791 51 N HA 0.274 4.971 4.740 -0.072 0.000 0.265 51 N C -2.645 172.802 175.510 -0.105 0.000 1.580 51 N CA -1.053 51.967 53.050 -0.050 0.000 0.809 51 N CB 0.782 39.250 38.487 -0.031 0.000 1.178 51 N HN 0.104 nan 8.380 nan 0.000 0.499 52 P HA 0.058 nan 4.420 nan 0.000 0.271 52 P C -0.151 176.938 177.300 -0.352 0.000 1.233 52 P CA -0.129 62.737 63.100 -0.389 0.000 0.764 52 P CB 0.580 31.787 31.700 -0.822 0.000 0.825 53 N N 2.942 121.517 118.700 -0.208 0.000 2.555 53 N HA 0.041 4.738 4.740 -0.072 0.000 0.244 53 N C 0.534 176.008 175.510 -0.060 0.000 1.114 53 N CA -0.101 52.897 53.050 -0.088 0.000 0.963 53 N CB -0.301 38.166 38.487 -0.033 0.000 1.276 53 N HN 0.288 nan 8.380 nan 0.000 0.510 54 Y N 1.299 121.625 120.300 0.044 0.000 2.181 54 Y HA -0.174 4.333 4.550 -0.072 0.000 0.288 54 Y C 2.193 178.126 175.900 0.056 0.000 1.146 54 Y CA 1.189 59.322 58.100 0.055 0.000 1.164 54 Y CB 0.257 38.758 38.460 0.068 0.000 0.982 54 Y HN 0.538 nan 8.280 nan 0.000 0.515 55 E N 0.169 120.494 120.200 0.208 0.000 2.204 55 E HA -0.222 4.085 4.350 -0.072 0.000 0.194 55 E C 1.105 177.768 176.600 0.104 0.000 0.989 55 E CA 1.540 58.024 56.400 0.140 0.000 0.824 55 E CB -0.535 29.228 29.700 0.104 0.000 0.756 55 E HN 0.513 nan 8.360 nan 0.000 0.477 56 D N 0.761 121.207 120.400 0.076 0.000 2.123 56 D HA -0.008 4.589 4.640 -0.072 0.000 0.200 56 D C 2.207 178.534 176.300 0.044 0.000 0.976 56 D CA 0.762 54.791 54.000 0.048 0.000 0.831 56 D CB 0.027 40.841 40.800 0.024 0.000 0.974 56 D HN 0.106 nan 8.370 nan 0.000 0.469 57 L N -0.082 121.164 121.223 0.039 0.000 2.046 57 L HA -0.120 4.177 4.340 -0.072 0.000 0.208 57 L C 2.328 179.230 176.870 0.053 0.000 1.077 57 L CA 0.445 55.299 54.840 0.023 0.000 0.747 57 L CB -0.463 41.595 42.059 -0.002 0.000 0.896 57 L HN 0.197 nan 8.230 nan 0.000 0.432 58 L N 0.037 121.331 121.223 0.119 0.000 1.994 58 L HA -0.211 4.086 4.340 -0.072 0.000 0.208 58 L C 2.349 179.340 176.870 0.202 0.000 1.071 58 L CA 1.651 56.594 54.840 0.172 0.000 0.745 58 L CB -0.418 41.779 42.059 0.230 0.000 0.892 58 L HN 0.063 nan 8.230 nan 0.000 0.431 59 I N -0.540 120.127 120.570 0.162 0.000 2.454 59 I HA -0.242 3.885 4.170 -0.072 0.000 0.254 59 I C 2.238 178.431 176.117 0.126 0.000 1.156 59 I CA 1.323 62.714 61.300 0.151 0.000 1.433 59 I CB -0.285 37.768 38.000 0.089 0.000 1.082 59 I HN 0.227 nan 8.210 nan 0.000 0.432 60 R N 0.200 120.747 120.500 0.080 0.000 2.310 60 R HA 0.099 4.396 4.340 -0.072 0.000 0.202 60 R C 0.402 176.713 176.300 0.019 0.000 0.933 60 R CA 0.117 56.242 56.100 0.042 0.000 1.054 60 R CB -0.084 30.224 30.300 0.013 0.000 0.985 60 R HN 0.285 nan 8.270 nan 0.000 0.489 61 K N 1.583 121.995 120.400 0.021 0.000 2.130 61 K HA 0.141 4.418 4.320 -0.072 0.000 0.268 61 K C 0.119 176.707 176.600 -0.020 0.000 0.983 61 K CA -0.189 56.037 56.287 -0.103 0.000 0.893 61 K CB 1.619 33.942 32.500 -0.295 0.000 1.066 61 K HN -0.026 nan 8.250 nan 0.000 0.450 62 S N 1.602 117.271 115.700 -0.051 0.000 2.616 62 S HA 0.176 4.603 4.470 -0.072 0.000 0.277 62 S C 0.854 175.524 174.600 0.117 0.000 1.234 62 S CA -0.771 57.481 58.200 0.088 0.000 1.028 62 S CB 1.150 64.392 63.200 0.070 0.000 0.988 62 S HN 0.518 nan 8.310 nan 0.000 0.522 63 N N 1.280 120.155 118.700 0.292 0.000 2.132 63 N HA -0.215 4.482 4.740 -0.072 0.000 0.191 63 N C 1.482 177.156 175.510 0.274 0.000 1.015 63 N CA 1.763 55.029 53.050 0.359 0.000 0.864 63 N CB -0.870 37.776 38.487 0.265 0.000 1.006 63 N HN 0.855 nan 8.380 nan 0.000 0.430 64 H N 0.599 119.714 119.070 0.074 0.000 2.457 64 H HA -0.013 4.500 4.556 -0.071 0.000 0.294 64 H C 1.732 177.039 175.328 -0.035 0.000 1.064 64 H CA 1.377 57.438 56.048 0.022 0.000 1.330 64 H CB 0.347 30.110 29.762 0.001 0.000 1.395 64 H HN 0.279 nan 8.280 nan 0.000 0.541 65 S N 0.030 115.635 115.700 -0.157 0.000 2.469 65 S HA -0.113 4.314 4.470 -0.072 0.000 0.238 65 S C 0.488 174.840 174.600 -0.413 0.000 0.998 65 S CA 0.281 58.278 58.200 -0.338 0.000 0.957 65 S CB -0.614 62.323 63.200 -0.437 0.000 0.764 65 S HN 0.159 nan 8.310 nan 0.000 0.514 66 F N 2.104 121.944 119.950 -0.183 0.000 2.390 66 F HA 0.545 5.029 4.527 -0.072 0.000 0.361 66 F C -0.115 175.571 175.800 -0.189 0.000 1.124 66 F CA -1.390 56.506 58.000 -0.175 0.000 1.149 66 F CB 1.148 40.050 39.000 -0.163 0.000 1.160 66 F HN 0.080 nan 8.300 nan 0.000 0.501 67 L N 6.034 127.241 121.223 -0.026 0.000 2.255 67 L HA 0.612 4.909 4.340 -0.072 0.000 0.289 67 L C -0.985 175.842 176.870 -0.071 0.000 1.046 67 L CA -0.385 54.405 54.840 -0.082 0.000 0.816 67 L CB 0.751 42.744 42.059 -0.111 0.000 1.197 67 L HN 0.292 nan 8.230 nan 0.000 0.427 68 V N 5.677 125.528 119.914 -0.105 0.000 2.417 68 V HA 0.527 4.604 4.120 -0.072 0.000 0.291 68 V C -0.331 175.651 176.094 -0.186 0.000 1.024 68 V CA -0.507 61.697 62.300 -0.160 0.000 0.861 68 V CB 1.514 33.200 31.823 -0.228 0.000 0.985 68 V HN 0.787 nan 8.190 nan 0.000 0.436 69 Q N 2.946 122.645 119.800 -0.168 0.000 2.321 69 Q HA 0.733 5.030 4.340 -0.072 0.000 0.270 69 Q C -0.600 175.312 176.000 -0.147 0.000 1.032 69 Q CA -0.598 55.116 55.803 -0.148 0.000 0.784 69 Q CB 2.581 31.268 28.738 -0.085 0.000 1.264 69 Q HN 0.857 nan 8.270 nan 0.000 0.448 70 A N 2.312 125.037 122.820 -0.158 0.000 2.444 70 A HA 0.719 4.996 4.320 -0.072 0.000 0.332 70 A C 0.777 178.369 177.584 0.014 0.000 1.430 70 A CA 0.453 52.457 52.037 -0.056 0.000 0.975 70 A CB -0.341 18.633 19.000 -0.043 0.000 1.147 70 A HN 0.953 nan 8.150 nan 0.000 0.524 71 G N 3.191 112.005 108.800 0.023 0.000 2.543 71 G HA2 -0.404 3.513 3.960 -0.072 0.000 0.286 71 G HA3 -0.404 3.513 3.960 -0.072 0.000 0.286 71 G C 0.675 175.579 174.900 0.007 0.000 1.153 71 G CA 0.653 45.769 45.100 0.026 0.000 0.968 71 G HN 1.353 nan 8.290 nan 0.000 0.544 72 N N -0.300 118.406 118.700 0.010 0.000 2.336 72 N HA 0.335 5.032 4.740 -0.072 0.000 0.189 72 N C 0.104 175.608 175.510 -0.009 0.000 1.113 72 N CA 0.291 53.342 53.050 0.001 0.000 0.858 72 N CB 0.854 39.345 38.487 0.008 0.000 0.970 72 N HN 0.442 nan 8.380 nan 0.000 0.471 73 V N 1.686 121.591 119.914 -0.015 0.000 2.357 73 V HA 0.102 4.179 4.120 -0.072 0.000 0.284 73 V C 0.059 176.114 176.094 -0.065 0.000 1.018 73 V CA -0.816 61.471 62.300 -0.022 0.000 0.841 73 V CB 1.259 33.086 31.823 0.005 0.000 0.991 73 V HN 0.300 nan 8.190 nan 0.000 0.437 74 Q N 4.994 124.756 119.800 -0.063 0.000 2.361 74 Q HA 0.351 4.648 4.340 -0.072 0.000 0.276 74 Q C -1.269 174.659 176.000 -0.119 0.000 1.022 74 Q CA 0.039 55.786 55.803 -0.092 0.000 0.898 74 Q CB 0.706 29.407 28.738 -0.062 0.000 1.246 74 Q HN 0.694 nan 8.270 nan 0.000 0.410 75 L N 4.620 125.732 121.223 -0.185 0.000 2.316 75 L HA 0.478 4.775 4.340 -0.072 0.000 0.280 75 L C 0.015 176.793 176.870 -0.153 0.000 1.006 75 L CA -0.699 54.011 54.840 -0.217 0.000 0.836 75 L CB 1.450 43.242 42.059 -0.446 0.000 1.221 75 L HN 0.689 nan 8.230 nan 0.000 0.418 76 R N 2.473 122.924 120.500 -0.081 0.000 2.489 76 R HA 0.282 4.579 4.340 -0.072 0.000 0.287 76 R C -0.844 175.430 176.300 -0.043 0.000 1.053 76 R CA -0.336 55.745 56.100 -0.032 0.000 1.036 76 R CB 0.915 31.218 30.300 0.006 0.000 0.966 76 R HN 0.389 nan 8.270 nan 0.000 0.432 77 V N 7.557 127.460 119.914 -0.018 0.000 2.498 77 V HA 0.109 4.186 4.120 -0.072 0.000 0.279 77 V C 1.096 177.209 176.094 0.033 0.000 1.048 77 V CA 0.007 62.293 62.300 -0.023 0.000 0.967 77 V CB 1.321 33.139 31.823 -0.009 0.000 0.988 77 V HN 0.829 nan 8.190 nan 0.000 0.473 78 I N 1.784 122.359 120.570 0.009 0.000 4.240 78 I HA 0.699 4.826 4.170 -0.072 0.000 0.331 78 I C 0.669 176.795 176.117 0.015 0.000 1.381 78 I CA 0.000 61.316 61.300 0.026 0.000 1.136 78 I CB 0.747 38.752 38.000 0.009 0.000 1.137 78 I HN 0.577 nan 8.210 nan 0.000 0.411 79 G N 1.526 110.323 108.800 -0.006 0.000 2.718 79 G HA2 0.610 4.527 3.960 -0.072 0.000 0.295 79 G HA3 0.610 4.527 3.960 -0.072 0.000 0.295 79 G C -1.734 173.141 174.900 -0.042 0.000 1.421 79 G CA -0.450 44.623 45.100 -0.046 0.000 0.902 79 G HN 0.400 nan 8.290 nan 0.000 0.501 80 H N -1.136 117.864 119.070 -0.115 0.000 2.865 80 H HA 0.827 5.340 4.556 -0.072 0.000 0.362 80 H C -0.808 174.456 175.328 -0.107 0.000 1.114 80 H CA -0.550 55.379 56.048 -0.199 0.000 1.208 80 H CB 1.750 31.350 29.762 -0.270 0.000 1.727 80 H HN 0.865 nan 8.280 nan 0.000 0.534 81 S N 2.771 118.441 115.700 -0.049 0.000 2.671 81 S HA 0.520 4.947 4.470 -0.072 0.000 0.277 81 S C -0.563 174.031 174.600 -0.011 0.000 1.165 81 S CA -1.122 57.061 58.200 -0.027 0.000 0.822 81 S CB 2.548 65.709 63.200 -0.065 0.000 1.150 81 S HN 0.690 nan 8.310 nan 0.000 0.479 82 M N 1.461 121.068 119.600 0.011 0.000 2.367 82 M HA 0.476 4.913 4.480 -0.072 0.000 0.339 82 M C -0.801 175.491 176.300 -0.014 0.000 1.177 82 M CA -0.144 55.156 55.300 -0.000 0.000 1.068 82 M CB 1.427 34.041 32.600 0.024 0.000 1.602 82 M HN 0.858 nan 8.290 nan 0.000 0.457 83 Q N 4.594 124.379 119.800 -0.024 0.000 2.337 83 Q HA 0.310 4.607 4.340 -0.072 0.000 0.260 83 Q C -0.494 175.481 176.000 -0.041 0.000 0.982 83 Q CA -0.647 55.147 55.803 -0.016 0.000 0.734 83 Q CB 0.781 29.527 28.738 0.014 0.000 1.272 83 Q HN 1.030 nan 8.270 nan 0.000 0.461 84 N N 1.612 120.289 118.700 -0.040 0.000 1.276 84 N HA -0.307 4.390 4.740 -0.072 0.000 0.137 84 N C 0.181 175.639 175.510 -0.086 0.000 0.642 84 N CA 2.075 55.092 53.050 -0.056 0.000 0.986 84 N CB -1.277 37.167 38.487 -0.072 0.000 1.277 84 N HN 0.740 nan 8.380 nan 0.000 0.495 85 C N 1.690 120.918 119.300 -0.120 0.000 2.625 85 C HA 0.438 4.855 4.460 -0.072 0.000 0.285 85 C C 1.015 175.951 174.990 -0.090 0.000 1.279 85 C CA -0.385 58.547 59.018 -0.143 0.000 1.698 85 C CB -1.659 25.976 27.740 -0.174 0.000 1.821 85 C HN 0.162 nan 8.230 nan 0.000 0.600 86 L N 0.334 121.504 121.223 -0.089 0.000 2.319 86 L HA 0.576 4.873 4.340 -0.072 0.000 0.267 86 L C -0.473 176.348 176.870 -0.081 0.000 1.011 86 L CA -0.600 54.197 54.840 -0.071 0.000 0.818 86 L CB 1.482 43.511 42.059 -0.050 0.000 1.316 86 L HN 0.015 nan 8.230 nan 0.000 0.432 87 L N 2.047 123.205 121.223 -0.108 0.000 2.307 87 L HA 0.490 4.787 4.340 -0.072 0.000 0.282 87 L C -0.157 176.598 176.870 -0.191 0.000 1.051 87 L CA -0.597 54.163 54.840 -0.133 0.000 0.804 87 L CB 1.195 43.150 42.059 -0.172 0.000 1.197 87 L HN 0.488 nan 8.230 nan 0.000 0.431 88 R N 4.261 124.639 120.500 -0.204 0.000 2.215 88 R HA 0.474 4.771 4.340 -0.072 0.000 0.337 88 R C -1.055 175.055 176.300 -0.317 0.000 1.010 88 R CA -0.497 55.402 56.100 -0.334 0.000 0.871 88 R CB 0.769 30.910 30.300 -0.265 0.000 1.134 88 R HN 0.502 nan 8.270 nan 0.000 0.477 89 L N 4.084 125.077 121.223 -0.384 0.000 2.265 89 L HA 0.339 4.636 4.340 -0.072 0.000 0.288 89 L C 0.278 176.992 176.870 -0.259 0.000 1.058 89 L CA -0.806 53.818 54.840 -0.359 0.000 0.809 89 L CB 0.655 42.434 42.059 -0.466 0.000 1.179 89 L HN 0.223 nan 8.230 nan 0.000 0.429 90 K N 3.836 124.129 120.400 -0.179 0.000 2.234 90 K HA 0.446 4.723 4.320 -0.072 0.000 0.282 90 K C -0.285 176.258 176.600 -0.095 0.000 1.039 90 K CA -0.329 55.890 56.287 -0.113 0.000 0.928 90 K CB 2.030 34.485 32.500 -0.075 0.000 1.039 90 K HN 0.478 nan 8.250 nan 0.000 0.470 91 V N -1.554 118.321 119.914 -0.065 0.000 2.919 91 V HA 0.268 4.345 4.120 -0.072 0.000 0.316 91 V C 1.135 177.228 176.094 -0.000 0.000 1.077 91 V CA -0.858 61.400 62.300 -0.069 0.000 0.977 91 V CB 1.721 33.440 31.823 -0.175 0.000 1.039 91 V HN 0.607 nan 8.190 nan 0.000 0.441 92 D N 1.278 121.674 120.400 -0.006 0.000 4.399 92 D HA -0.207 4.390 4.640 -0.072 0.000 0.192 92 D C 0.762 177.105 176.300 0.071 0.000 1.389 92 D CA 2.679 56.693 54.000 0.024 0.000 0.883 92 D CB -0.004 40.798 40.800 0.005 0.000 0.872 92 D HN 0.904 nan 8.370 nan 0.000 0.589 93 T N -0.807 113.830 114.554 0.137 0.000 2.993 93 T HA 0.351 4.658 4.350 -0.072 0.000 0.312 93 T C -0.696 174.213 174.700 0.348 0.000 1.115 93 T CA -0.680 61.556 62.100 0.227 0.000 1.027 93 T CB 2.159 71.198 68.868 0.284 0.000 1.116 93 T HN -0.240 nan 8.240 nan 0.000 0.464 94 S N 2.808 118.625 115.700 0.195 0.000 2.537 94 S HA 0.304 4.731 4.470 -0.072 0.000 0.275 94 S C 0.409 174.926 174.600 -0.138 0.000 1.272 94 S CA -0.675 57.573 58.200 0.080 0.000 1.050 94 S CB 0.422 63.627 63.200 0.009 0.000 0.961 94 S HN 0.648 nan 8.310 nan 0.000 0.496 95 N N 3.805 122.131 118.700 -0.623 0.000 2.427 95 N HA 0.119 4.816 4.740 -0.072 0.000 0.269 95 N C -1.425 173.741 175.510 -0.573 0.000 1.235 95 N CA -1.879 50.412 53.050 -1.264 0.000 0.934 95 N CB 0.784 38.166 38.487 -1.841 0.000 1.121 95 N HN 0.254 nan 8.380 nan 0.000 0.480 96 P HA -0.069 nan 4.420 nan 0.000 0.230 96 P C 0.026 177.211 177.300 -0.192 0.000 1.158 96 P CA 1.070 64.048 63.100 -0.203 0.000 0.769 96 P CB 0.329 31.959 31.700 -0.116 0.000 0.807 97 K N -0.508 119.732 120.400 -0.267 0.000 2.410 97 K HA 0.132 4.409 4.320 -0.072 0.000 0.200 97 K C 0.156 176.646 176.600 -0.183 0.000 1.023 97 K CA 0.016 56.189 56.287 -0.190 0.000 1.149 97 K CB -0.046 32.360 32.500 -0.157 0.000 0.859 97 K HN 0.040 nan 8.250 nan 0.000 0.514 98 T N 4.538 118.963 114.554 -0.216 0.000 2.829 98 T HA 0.050 4.357 4.350 -0.072 0.000 0.293 98 T C -1.765 172.922 174.700 -0.021 0.000 0.970 98 T CA -0.761 61.262 62.100 -0.129 0.000 1.168 98 T CB 0.523 69.328 68.868 -0.105 0.000 0.911 98 T HN 0.198 nan 8.240 nan 0.000 0.535 99 P HA 0.353 nan 4.420 nan 0.000 0.297 99 P C -0.361 177.010 177.300 0.120 0.000 1.307 99 P CA -0.927 62.196 63.100 0.037 0.000 0.773 99 P CB 0.934 32.638 31.700 0.006 0.000 1.265 100 K N 0.034 120.455 120.400 0.034 0.000 2.451 100 K HA 0.147 4.424 4.320 -0.072 0.000 0.280 100 K C -0.547 176.089 176.600 0.060 0.000 1.020 100 K CA 0.376 56.660 56.287 -0.005 0.000 1.008 100 K CB -0.383 32.083 32.500 -0.058 0.000 0.917 100 K HN 0.493 nan 8.250 nan 0.000 0.478 101 Y N 0.181 120.437 120.300 -0.073 0.000 2.638 101 Y HA 0.575 5.081 4.550 -0.072 0.000 0.335 101 Y C -1.408 174.433 175.900 -0.098 0.000 1.155 101 Y CA -1.287 56.773 58.100 -0.068 0.000 1.046 101 Y CB 1.354 39.880 38.460 0.110 0.000 1.303 101 Y HN 0.354 nan 8.280 nan 0.000 0.460 102 K N 1.678 122.112 120.400 0.057 0.000 2.482 102 K HA 0.569 4.846 4.320 -0.072 0.000 0.257 102 K C -1.965 174.820 176.600 0.307 0.000 0.969 102 K CA -0.876 55.403 56.287 -0.014 0.000 0.842 102 K CB 2.661 35.155 32.500 -0.010 0.000 1.359 102 K HN 0.706 nan 8.250 nan 0.000 0.441 103 F N 1.891 121.938 119.950 0.161 0.000 2.436 103 F HA 0.439 4.922 4.527 -0.072 0.000 0.340 103 F C 0.078 175.918 175.800 0.067 0.000 1.113 103 F CA -1.205 56.873 58.000 0.131 0.000 1.022 103 F CB 1.847 40.886 39.000 0.065 0.000 1.128 103 F HN 0.107 nan 8.300 nan 0.000 0.466 104 V N 1.330 121.396 119.914 0.252 0.000 2.789 104 V HA 0.601 4.678 4.120 -0.072 0.000 0.311 104 V C -0.859 175.315 176.094 0.133 0.000 1.073 104 V CA -1.148 61.240 62.300 0.146 0.000 0.921 104 V CB 1.900 33.782 31.823 0.097 0.000 1.009 104 V HN 0.863 nan 8.190 nan 0.000 0.426 105 R N 2.677 123.248 120.500 0.118 0.000 2.229 105 R HA 0.674 4.971 4.340 -0.072 0.000 0.328 105 R C -1.026 175.404 176.300 0.217 0.000 1.009 105 R CA -0.646 55.554 56.100 0.166 0.000 0.864 105 R CB 1.279 31.623 30.300 0.073 0.000 1.085 105 R HN 0.836 nan 8.270 nan 0.000 0.453 106 I N 2.692 123.449 120.570 0.312 0.000 2.713 106 I HA 0.098 4.225 4.170 -0.072 0.000 0.300 106 I C 0.074 176.311 176.117 0.199 0.000 1.009 106 I CA -0.023 61.376 61.300 0.165 0.000 1.305 106 I CB 1.503 39.504 38.000 0.001 0.000 1.430 106 I HN 0.523 nan 8.210 nan 0.000 0.546 107 Q N 5.326 125.207 119.800 0.134 0.000 2.226 107 Q HA 0.439 4.736 4.340 -0.072 0.000 0.256 107 Q C -2.323 173.750 176.000 0.121 0.000 0.962 107 Q CA -2.090 53.804 55.803 0.152 0.000 0.887 107 Q CB 0.667 29.486 28.738 0.135 0.000 1.282 107 Q HN 0.263 nan 8.270 nan 0.000 0.449 108 P HA 0.028 nan 4.420 nan 0.000 0.265 108 P C 0.671 178.001 177.300 0.049 0.000 1.193 108 P CA 1.024 64.172 63.100 0.079 0.000 0.765 108 P CB 0.375 32.108 31.700 0.055 0.000 0.823 109 G N 1.521 110.328 108.800 0.013 0.000 2.258 109 G HA2 -0.223 3.694 3.960 -0.072 0.000 0.233 109 G HA3 -0.223 3.694 3.960 -0.072 0.000 0.233 109 G C 0.043 174.951 174.900 0.013 0.000 1.006 109 G CA -0.335 44.764 45.100 -0.001 0.000 0.620 109 G HN 0.590 nan 8.290 nan 0.000 0.511 110 Q N 1.648 121.474 119.800 0.044 0.000 2.293 110 Q HA 0.516 4.813 4.340 -0.072 0.000 0.251 110 Q C 0.489 176.538 176.000 0.082 0.000 0.930 110 Q CA 0.503 56.343 55.803 0.062 0.000 0.893 110 Q CB 1.152 29.933 28.738 0.072 0.000 1.215 110 Q HN 0.534 nan 8.270 nan 0.000 0.425 111 T N -0.798 113.783 114.554 0.046 0.000 2.943 111 T HA 0.777 5.084 4.350 -0.072 0.000 0.284 111 T C -0.414 174.342 174.700 0.094 0.000 1.015 111 T CA -0.694 61.361 62.100 -0.075 0.000 1.042 111 T CB 0.646 69.436 68.868 -0.130 0.000 1.055 111 T HN 0.506 nan 8.240 nan 0.000 0.500 112 F N -2.023 117.859 119.950 -0.114 0.000 2.741 112 F HA 0.756 5.255 4.527 -0.046 0.000 0.313 112 F C -0.758 174.911 175.800 -0.218 0.000 1.153 112 F CA -1.372 56.551 58.000 -0.128 0.000 0.931 112 F CB 0.955 39.877 39.000 -0.129 0.000 1.335 112 F HN 0.555 nan 8.300 nan 0.000 0.460 113 S N 0.776 116.354 115.700 -0.203 0.000 2.578 113 S HA 0.715 5.142 4.470 -0.072 0.000 0.283 113 S C -0.771 173.676 174.600 -0.254 0.000 1.195 113 S CA -0.728 57.229 58.200 -0.404 0.000 1.050 113 S CB 1.786 64.660 63.200 -0.545 0.000 1.012 113 S HN 0.525 nan 8.310 nan 0.000 0.511 114 V N 3.278 123.021 119.914 -0.285 0.000 2.417 114 V HA 0.378 4.455 4.120 -0.072 0.000 0.291 114 V C -0.604 175.411 176.094 -0.131 0.000 1.024 114 V CA -0.718 61.488 62.300 -0.156 0.000 0.861 114 V CB 1.412 32.930 31.823 -0.507 0.000 0.985 114 V HN 0.702 nan 8.190 nan 0.000 0.436 115 L N 5.787 127.128 121.223 0.197 0.000 2.270 115 L HA 0.742 5.039 4.340 -0.072 0.000 0.286 115 L C 0.559 177.485 176.870 0.094 0.000 1.059 115 L CA -0.035 54.892 54.840 0.145 0.000 0.839 115 L CB 0.643 42.821 42.059 0.198 0.000 1.221 115 L HN 0.729 nan 8.230 nan 0.000 0.431 116 A N 4.855 127.714 122.820 0.064 0.000 2.409 116 A HA 0.545 4.822 4.320 -0.072 0.000 0.267 116 A C -0.314 177.274 177.584 0.006 0.000 1.127 116 A CA -0.226 51.888 52.037 0.129 0.000 0.795 116 A CB -0.154 19.005 19.000 0.264 0.000 1.061 116 A HN 0.806 nan 8.150 nan 0.000 0.502 117 C N 1.452 120.616 119.300 -0.227 0.000 2.712 117 C HA 0.754 5.171 4.460 -0.072 0.000 0.308 117 C C -1.157 173.390 174.990 -0.738 0.000 1.201 117 C CA -0.613 58.246 59.018 -0.265 0.000 1.554 117 C CB 0.879 28.546 27.740 -0.120 0.000 2.117 117 C HN 0.796 nan 8.230 nan 0.000 0.480 118 Y N 1.410 121.757 120.300 0.077 0.000 2.406 118 Y HA 0.402 4.905 4.550 -0.077 0.000 0.340 118 Y C 0.552 176.475 175.900 0.038 0.000 0.975 118 Y CA -0.681 57.455 58.100 0.060 0.000 1.056 118 Y CB 0.915 39.416 38.460 0.068 0.000 1.210 118 Y HN 0.769 nan 8.280 nan 0.000 0.448 119 N N 2.001 120.770 118.700 0.116 0.000 2.740 119 N HA -0.201 4.496 4.740 -0.072 0.000 0.248 119 N C 1.093 176.625 175.510 0.037 0.000 1.062 119 N CA 1.442 54.533 53.050 0.069 0.000 0.704 119 N CB -1.064 37.474 38.487 0.085 0.000 0.968 119 N HN 1.263 nan 8.380 nan 0.000 0.547 120 G N -1.961 106.844 108.800 0.007 0.000 2.228 120 G HA2 -0.357 3.560 3.960 -0.072 0.000 0.270 120 G HA3 -0.357 3.560 3.960 -0.072 0.000 0.270 120 G C 0.133 175.046 174.900 0.022 0.000 0.976 120 G CA 0.839 45.938 45.100 -0.001 0.000 0.636 120 G HN 0.572 nan 8.290 nan 0.000 0.542 121 S N 2.052 117.781 115.700 0.049 0.000 2.480 121 S HA 0.581 5.008 4.470 -0.072 0.000 0.286 121 S C -2.318 172.330 174.600 0.080 0.000 1.180 121 S CA -0.939 57.301 58.200 0.068 0.000 1.075 121 S CB 2.105 65.356 63.200 0.085 0.000 0.996 121 S HN 0.184 nan 8.310 nan 0.000 0.487 122 P HA 0.176 nan 4.420 nan 0.000 0.276 122 P C 0.308 177.682 177.300 0.123 0.000 1.235 122 P CA -0.160 62.990 63.100 0.083 0.000 0.772 122 P CB 0.966 32.707 31.700 0.068 0.000 0.871 123 S N 2.185 117.984 115.700 0.165 0.000 2.527 123 S HA 0.443 4.870 4.470 -0.072 0.000 0.227 123 S C 0.700 175.395 174.600 0.157 0.000 1.059 123 S CA 0.585 58.901 58.200 0.194 0.000 0.919 123 S CB -0.236 63.155 63.200 0.317 0.000 0.805 123 S HN 0.577 nan 8.310 nan 0.000 0.500 124 G N 0.050 108.941 108.800 0.153 0.000 2.466 124 G HA2 0.498 4.415 3.960 -0.072 0.000 0.291 124 G HA3 0.498 4.415 3.960 -0.072 0.000 0.291 124 G C -1.926 173.044 174.900 0.117 0.000 1.460 124 G CA -0.214 44.970 45.100 0.139 0.000 0.791 124 G HN 0.651 nan 8.290 nan 0.000 0.505 125 V N 0.214 120.186 119.914 0.096 0.000 2.656 125 V HA 0.857 4.934 4.120 -0.072 0.000 0.307 125 V C -0.717 175.388 176.094 0.019 0.000 1.051 125 V CA -0.926 61.382 62.300 0.013 0.000 0.893 125 V CB 0.849 32.718 31.823 0.077 0.000 0.999 125 V HN 1.164 nan 8.190 nan 0.000 0.426 126 Y N 1.059 121.324 120.300 -0.059 0.000 2.644 126 Y HA 0.856 5.344 4.550 -0.104 0.000 0.338 126 Y C -0.694 175.080 175.900 -0.210 0.000 1.119 126 Y CA -1.538 56.477 58.100 -0.141 0.000 1.060 126 Y CB 1.714 40.069 38.460 -0.176 0.000 1.294 126 Y HN 0.558 nan 8.280 nan 0.000 0.472 127 Q N 1.467 121.230 119.800 -0.061 0.000 2.245 127 Q HA 0.771 5.068 4.340 -0.072 0.000 0.256 127 Q C -0.741 175.098 176.000 -0.268 0.000 0.942 127 Q CA -0.269 55.387 55.803 -0.245 0.000 0.896 127 Q CB 1.532 30.105 28.738 -0.276 0.000 1.272 127 Q HN 1.070 nan 8.270 nan 0.000 0.442 128 C N 0.230 119.228 119.300 -0.504 0.000 3.258 128 C HA 1.065 5.482 4.460 -0.072 0.000 0.376 128 C C -0.961 173.594 174.990 -0.726 0.000 1.869 128 C CA -0.500 58.193 59.018 -0.542 0.000 1.189 128 C CB 0.848 28.329 27.740 -0.431 0.000 2.230 128 C HN 0.984 nan 8.230 nan 0.000 0.432 129 A N 0.062 122.543 122.820 -0.565 0.000 2.498 129 A HA 0.795 5.072 4.320 -0.072 0.000 0.298 129 A C -0.780 176.684 177.584 -0.200 0.000 1.075 129 A CA -0.370 51.441 52.037 -0.376 0.000 0.714 129 A CB 1.337 20.196 19.000 -0.235 0.000 1.299 129 A HN 1.350 nan 8.150 nan 0.000 0.407 130 M N 2.400 122.008 119.600 0.013 0.000 2.184 130 M HA 0.309 4.746 4.480 -0.072 0.000 0.351 130 M C 0.227 176.518 176.300 -0.015 0.000 1.395 130 M CA -0.124 55.200 55.300 0.041 0.000 1.117 130 M CB -0.074 32.548 32.600 0.037 0.000 1.708 130 M HN 0.602 nan 8.290 nan 0.000 0.468 131 R N 5.811 126.302 120.500 -0.015 0.000 2.582 131 R HA 0.272 4.569 4.340 -0.072 0.000 0.271 131 R C -1.799 174.449 176.300 -0.086 0.000 1.078 131 R CA -1.990 54.082 56.100 -0.047 0.000 1.127 131 R CB -0.608 29.675 30.300 -0.027 0.000 1.038 131 R HN 0.458 nan 8.270 nan 0.000 0.500 132 P HA -0.143 nan 4.420 nan 0.000 0.218 132 P C 0.541 177.634 177.300 -0.345 0.000 1.146 132 P CA 1.312 64.314 63.100 -0.164 0.000 0.813 132 P CB 0.137 31.783 31.700 -0.089 0.000 0.778 133 N N -1.532 117.041 118.700 -0.212 0.000 2.313 133 N HA -0.099 4.598 4.740 -0.072 0.000 0.207 133 N C 0.029 175.558 175.510 0.032 0.000 1.141 133 N CA -0.196 52.769 53.050 -0.141 0.000 0.830 133 N CB -1.224 37.288 38.487 0.042 0.000 1.008 133 N HN 0.216 nan 8.380 nan 0.000 0.481 134 H N -1.647 117.553 119.070 0.216 0.000 2.992 134 H HA -0.151 4.362 4.556 -0.071 0.000 0.266 134 H C -0.163 175.443 175.328 0.464 0.000 1.200 134 H CA 1.311 57.547 56.048 0.314 0.000 1.135 134 H CB -2.623 27.324 29.762 0.309 0.000 1.282 134 H HN 0.656 nan 8.280 nan 0.000 0.351 135 T N -1.291 113.491 114.554 0.380 0.000 2.938 135 T HA 0.758 5.065 4.350 -0.072 0.000 0.285 135 T C 0.792 175.597 174.700 0.175 0.000 1.028 135 T CA -0.586 61.685 62.100 0.284 0.000 1.005 135 T CB 2.969 71.929 68.868 0.153 0.000 1.157 135 T HN 0.406 nan 8.240 nan 0.000 0.550 136 I N -2.059 118.616 120.570 0.174 0.000 2.608 136 I HA 0.595 4.722 4.170 -0.072 0.000 0.295 136 I C -0.850 175.336 176.117 0.115 0.000 1.049 136 I CA -1.321 60.033 61.300 0.090 0.000 1.063 136 I CB 2.272 40.287 38.000 0.024 0.000 1.248 136 I HN 0.527 nan 8.210 nan 0.000 0.424 137 K N 5.074 125.478 120.400 0.006 0.000 2.150 137 K HA 0.407 4.684 4.320 -0.072 0.000 0.261 137 K C 0.244 176.823 176.600 -0.034 0.000 1.127 137 K CA -0.235 56.051 56.287 -0.003 0.000 0.989 137 K CB 1.014 33.461 32.500 -0.090 0.000 1.475 137 K HN 0.888 nan 8.250 nan 0.000 0.391 138 G N 0.168 109.059 108.800 0.151 0.000 2.642 138 G HA2 0.253 4.170 3.960 -0.072 0.000 0.291 138 G HA3 0.253 4.170 3.960 -0.072 0.000 0.291 138 G C -0.937 173.721 174.900 -0.403 0.000 1.345 138 G CA -0.467 44.438 45.100 -0.326 0.000 1.043 138 G HN 0.313 nan 8.290 nan 0.000 0.528 139 S N -0.593 114.590 115.700 -0.861 0.000 2.774 139 S HA 0.704 5.131 4.470 -0.072 0.000 0.297 139 S C -1.463 172.887 174.600 -0.417 0.000 1.143 139 S CA -0.683 57.218 58.200 -0.499 0.000 1.090 139 S CB -0.283 62.572 63.200 -0.574 0.000 1.019 139 S HN 0.351 nan 8.310 nan 0.000 0.482 140 F N 3.923 123.890 119.950 0.028 0.000 2.596 140 F HA 0.542 5.040 4.527 -0.048 0.000 0.311 140 F C -0.467 175.486 175.800 0.254 0.000 1.116 140 F CA -0.991 57.065 58.000 0.095 0.000 0.957 140 F CB 1.690 40.559 39.000 -0.219 0.000 1.250 140 F HN 0.305 nan 8.300 nan 0.000 0.444 141 L N 0.956 122.527 121.223 0.581 0.000 2.271 141 L HA 0.494 4.791 4.340 -0.072 0.000 0.265 141 L C -0.260 176.856 176.870 0.411 0.000 1.013 141 L CA -1.269 53.791 54.840 0.366 0.000 0.820 141 L CB 1.159 43.289 42.059 0.119 0.000 1.352 141 L HN 0.514 nan 8.230 nan 0.000 0.443 142 N N 0.414 119.264 118.700 0.250 0.000 2.357 142 N HA 0.239 4.936 4.740 -0.072 0.000 0.257 142 N C 0.755 176.445 175.510 0.300 0.000 1.250 142 N CA 1.729 54.910 53.050 0.218 0.000 0.862 142 N CB 0.574 39.139 38.487 0.129 0.000 1.066 142 N HN 0.790 nan 8.380 nan 0.000 0.468 143 G N 1.202 110.162 108.800 0.267 0.000 2.194 143 G HA2 -0.318 3.599 3.960 -0.072 0.000 0.236 143 G HA3 -0.318 3.599 3.960 -0.072 0.000 0.236 143 G C 0.984 175.997 174.900 0.188 0.000 0.987 143 G CA 0.657 45.923 45.100 0.277 0.000 0.635 143 G HN 0.941 nan 8.290 nan 0.000 0.520 144 S N -0.245 115.566 115.700 0.186 0.000 2.474 144 S HA 0.072 4.499 4.470 -0.072 0.000 0.235 144 S C 1.698 176.212 174.600 -0.143 0.000 0.997 144 S CA 0.982 59.086 58.200 -0.160 0.000 0.949 144 S CB -1.160 62.049 63.200 0.016 0.000 0.766 144 S HN 1.727 nan 8.310 nan 0.000 0.517 145 C N 1.423 120.679 119.300 -0.072 0.000 2.634 145 C HA 0.691 5.108 4.460 -0.072 0.000 0.417 145 C C 1.990 176.832 174.990 -0.245 0.000 1.334 145 C CA -0.282 58.618 59.018 -0.196 0.000 1.829 145 C CB -0.715 26.967 27.740 -0.096 0.000 2.665 145 C HN 1.041 nan 8.230 nan 0.000 0.614 146 G N 2.104 110.709 108.800 -0.325 0.000 2.234 146 G HA2 -0.202 3.715 3.960 -0.072 0.000 0.235 146 G HA3 -0.202 3.715 3.960 -0.072 0.000 0.235 146 G C 0.211 174.995 174.900 -0.193 0.000 0.997 146 G CA 0.147 45.074 45.100 -0.288 0.000 0.623 146 G HN 1.076 nan 8.290 nan 0.000 0.514 147 S N 0.397 116.010 115.700 -0.145 0.000 2.558 147 S HA 0.426 4.853 4.470 -0.072 0.000 0.291 147 S C 0.616 175.246 174.600 0.050 0.000 1.306 147 S CA 0.364 58.548 58.200 -0.026 0.000 1.056 147 S CB 1.637 64.865 63.200 0.047 0.000 0.836 147 S HN 1.615 nan 8.310 nan 0.000 0.504 148 V N 0.283 120.279 119.914 0.136 0.000 2.667 148 V HA 0.961 5.038 4.120 -0.072 0.000 0.308 148 V C 0.445 176.825 176.094 0.476 0.000 1.048 148 V CA -0.880 61.555 62.300 0.225 0.000 0.928 148 V CB 1.364 33.268 31.823 0.135 0.000 1.004 148 V HN 0.845 nan 8.190 nan 0.000 0.444 149 G N 2.923 112.041 108.800 0.531 0.000 2.389 149 G HA2 0.836 4.753 3.960 -0.072 0.000 0.328 149 G HA3 0.836 4.753 3.960 -0.072 0.000 0.328 149 G C -1.143 174.033 174.900 0.460 0.000 1.133 149 G CA -0.629 44.791 45.100 0.533 0.000 0.891 149 G HN 1.514 nan 8.290 nan 0.000 0.485 150 F N -0.855 119.211 119.950 0.194 0.000 2.741 150 F HA 0.605 5.094 4.527 -0.062 0.000 0.311 150 F C -1.075 174.718 175.800 -0.011 0.000 1.149 150 F CA -1.514 56.491 58.000 0.009 0.000 0.930 150 F CB 1.275 40.200 39.000 -0.125 0.000 1.312 150 F HN 0.378 nan 8.300 nan 0.000 0.450 151 N N 0.930 119.505 118.700 -0.208 0.000 2.469 151 N HA 0.719 5.416 4.740 -0.072 0.000 0.286 151 N C -1.706 173.400 175.510 -0.673 0.000 1.275 151 N CA -0.655 52.021 53.050 -0.624 0.000 0.790 151 N CB 2.899 41.204 38.487 -0.304 0.000 1.446 151 N HN 0.609 nan 8.380 nan 0.000 0.501 152 I N 1.010 120.887 120.570 -1.157 0.000 2.534 152 I HA 0.191 4.318 4.170 -0.072 0.000 0.288 152 I C -1.482 174.459 176.117 -0.294 0.000 1.077 152 I CA -0.814 60.162 61.300 -0.540 0.000 1.051 152 I CB 2.160 39.941 38.000 -0.366 0.000 1.234 152 I HN 0.533 nan 8.210 nan 0.000 0.425 153 D N 5.248 125.596 120.400 -0.087 0.000 2.502 153 D HA 0.402 4.999 4.640 -0.072 0.000 0.249 153 D C 0.362 176.751 176.300 0.149 0.000 1.092 153 D CA -0.546 53.507 54.000 0.088 0.000 0.839 153 D CB 1.578 42.462 40.800 0.139 0.000 1.264 153 D HN 0.508 nan 8.370 nan 0.000 0.511 154 Y N 2.934 123.274 120.300 0.066 0.000 2.699 154 Y HA -0.459 4.048 4.550 -0.073 0.000 0.479 154 Y C 0.740 176.658 175.900 0.029 0.000 1.047 154 Y CA 2.956 61.087 58.100 0.051 0.000 3.026 154 Y CB -1.032 37.452 38.460 0.040 0.000 1.059 154 Y HN 0.707 nan 8.280 nan 0.000 0.600 155 D N 0.046 120.269 120.400 -0.295 0.000 2.538 155 D HA 0.238 4.835 4.640 -0.072 0.000 0.231 155 D C -0.426 175.785 176.300 -0.148 0.000 1.229 155 D CA 0.578 54.359 54.000 -0.365 0.000 0.828 155 D CB -0.597 39.921 40.800 -0.469 0.000 1.035 155 D HN 0.493 nan 8.370 nan 0.000 0.495 156 C N 1.082 120.327 119.300 -0.092 0.000 2.397 156 C HA 0.571 4.988 4.460 -0.072 0.000 0.325 156 C C -0.357 174.557 174.990 -0.126 0.000 1.201 156 C CA -0.486 58.483 59.018 -0.083 0.000 1.377 156 C CB 0.594 28.304 27.740 -0.049 0.000 2.038 156 C HN 0.124 nan 8.230 nan 0.000 0.457 157 V N 6.576 126.391 119.914 -0.166 0.000 2.439 157 V HA 0.241 4.318 4.120 -0.072 0.000 0.271 157 V C 0.700 176.587 176.094 -0.344 0.000 1.040 157 V CA 0.475 62.579 62.300 -0.327 0.000 1.002 157 V CB 1.093 32.573 31.823 -0.571 0.000 1.000 157 V HN 0.940 nan 8.190 nan 0.000 0.477 158 S N 6.136 121.682 115.700 -0.256 0.000 2.415 158 S HA 0.503 4.930 4.470 -0.072 0.000 0.313 158 S C -0.299 174.260 174.600 -0.068 0.000 1.067 158 S CA -0.362 57.775 58.200 -0.106 0.000 1.099 158 S CB -0.226 62.935 63.200 -0.064 0.000 0.991 158 S HN 0.448 nan 8.310 nan 0.000 0.491 159 F N 2.036 122.115 119.950 0.216 0.000 2.467 159 F HA 0.192 4.675 4.527 -0.073 0.000 0.362 159 F C 1.574 177.412 175.800 0.063 0.000 1.090 159 F CA -0.879 57.214 58.000 0.155 0.000 1.202 159 F CB 0.317 39.400 39.000 0.139 0.000 1.113 159 F HN 0.694 nan 8.300 nan 0.000 0.541 160 C N 1.482 120.880 119.300 0.164 0.000 3.919 160 C HA 0.410 4.827 4.460 -0.072 0.000 0.422 160 C C -0.464 174.582 174.990 0.094 0.000 1.533 160 C CA -0.661 58.390 59.018 0.055 0.000 2.014 160 C CB -0.948 26.734 27.740 -0.097 0.000 2.967 160 C HN 0.686 nan 8.230 nan 0.000 0.692 161 Y N 1.270 121.498 120.300 -0.120 0.000 2.513 161 Y HA 0.709 5.220 4.550 -0.065 0.000 0.340 161 Y C -1.067 174.833 175.900 0.000 0.000 1.055 161 Y CA -1.232 56.823 58.100 -0.075 0.000 1.020 161 Y CB 1.652 39.889 38.460 -0.373 0.000 1.301 161 Y HN 0.294 nan 8.280 nan 0.000 0.453 162 M N 5.485 124.674 119.600 -0.685 0.000 2.327 162 M HA 0.357 4.794 4.480 -0.072 0.000 0.298 162 M C -1.922 173.928 176.300 -0.749 0.000 1.065 162 M CA -0.780 54.193 55.300 -0.544 0.000 0.916 162 M CB 1.181 33.570 32.600 -0.351 0.000 1.630 162 M HN 0.916 nan 8.290 nan 0.000 0.442 163 H N 3.089 121.801 119.070 -0.598 0.000 2.646 163 H HA 0.330 4.848 4.556 -0.064 0.000 0.325 163 H C -0.357 174.796 175.328 -0.292 0.000 1.075 163 H CA 0.882 56.687 56.048 -0.406 0.000 1.421 163 H CB 0.612 30.041 29.762 -0.556 0.000 1.461 163 H HN 0.733 nan 8.280 nan 0.000 0.525 164 H N 3.295 122.039 119.070 -0.544 0.000 2.258 164 H HA 0.186 4.698 4.556 -0.073 0.000 0.250 164 H C 0.006 175.118 175.328 -0.360 0.000 0.908 164 H CA 0.076 55.979 56.048 -0.241 0.000 1.096 164 H CB 0.725 30.484 29.762 -0.005 0.000 1.422 164 H HN 0.425 nan 8.280 nan 0.000 0.469 165 M N 0.845 120.361 119.600 -0.139 0.000 2.572 165 M HA 0.315 4.752 4.480 -0.072 0.000 0.299 165 M C -0.646 175.782 176.300 0.213 0.000 1.205 165 M CA -0.579 54.725 55.300 0.007 0.000 0.876 165 M CB 2.769 35.420 32.600 0.085 0.000 1.728 165 M HN 0.081 nan 8.290 nan 0.000 0.458 166 E N 2.226 122.545 120.200 0.198 0.000 2.133 166 E HA 0.568 4.875 4.350 -0.072 0.000 0.274 166 E C -1.071 175.539 176.600 0.017 0.000 0.930 166 E CA -0.495 56.026 56.400 0.201 0.000 0.770 166 E CB 1.295 31.140 29.700 0.242 0.000 1.104 166 E HN 0.585 nan 8.360 nan 0.000 0.403 167 L N 5.224 126.404 121.223 -0.072 0.000 2.464 167 L HA 0.173 4.470 4.340 -0.072 0.000 0.264 167 L C -1.480 175.350 176.870 -0.067 0.000 1.199 167 L CA -1.606 53.176 54.840 -0.097 0.000 0.818 167 L CB -0.045 41.923 42.059 -0.152 0.000 1.102 167 L HN 0.526 nan 8.230 nan 0.000 0.473 168 P HA -0.180 nan 4.420 nan 0.000 0.217 168 P C 1.396 178.676 177.300 -0.034 0.000 1.151 168 P CA 1.560 64.644 63.100 -0.027 0.000 0.849 168 P CB 0.004 31.695 31.700 -0.015 0.000 0.787 169 T N -5.550 108.977 114.554 -0.044 0.000 3.160 169 T HA 0.241 4.548 4.350 -0.072 0.000 0.257 169 T C 1.554 176.209 174.700 -0.075 0.000 1.147 169 T CA 0.582 62.653 62.100 -0.047 0.000 1.064 169 T CB -0.915 67.929 68.868 -0.041 0.000 0.949 169 T HN 0.276 nan 8.240 nan 0.000 0.526 170 G N 0.822 109.559 108.800 -0.105 0.000 2.179 170 G HA2 -0.269 3.648 3.960 -0.072 0.000 0.260 170 G HA3 -0.269 3.648 3.960 -0.072 0.000 0.260 170 G C 0.297 175.006 174.900 -0.319 0.000 0.977 170 G CA 0.319 45.326 45.100 -0.155 0.000 0.641 170 G HN 1.303 nan 8.290 nan 0.000 0.533 171 V N -2.782 116.965 119.914 -0.278 0.000 3.610 171 V HA 0.906 4.983 4.120 -0.072 0.000 0.285 171 V C 0.405 176.235 176.094 -0.441 0.000 1.012 171 V CA -0.566 61.551 62.300 -0.305 0.000 0.975 171 V CB 1.033 32.798 31.823 -0.096 0.000 1.247 171 V HN 0.401 nan 8.190 nan 0.000 0.424 172 H N -0.810 118.354 119.070 0.155 0.000 2.895 172 H HA 0.873 5.385 4.556 -0.074 0.000 0.373 172 H C -0.355 175.148 175.328 0.291 0.000 1.174 172 H CA 0.117 56.356 56.048 0.319 0.000 1.144 172 H CB 1.950 32.026 29.762 0.523 0.000 1.793 172 H HN 1.148 nan 8.280 nan 0.000 0.551 173 A N 1.141 124.262 122.820 0.501 0.000 2.498 173 A HA 0.869 5.146 4.320 -0.072 0.000 0.298 173 A C -0.466 177.510 177.584 0.653 0.000 1.075 173 A CA -0.025 52.298 52.037 0.477 0.000 0.714 173 A CB 1.723 20.783 19.000 0.099 0.000 1.299 173 A HN 0.897 nan 8.150 nan 0.000 0.407 174 G N -0.688 108.500 108.800 0.647 0.000 2.554 174 G HA2 0.752 4.669 3.960 -0.072 0.000 0.306 174 G HA3 0.752 4.669 3.960 -0.072 0.000 0.306 174 G C -0.547 174.224 174.900 -0.215 0.000 1.320 174 G CA 0.342 45.493 45.100 0.085 0.000 0.800 174 G HN 1.579 nan 8.290 nan 0.000 0.481 175 T N -1.755 112.489 114.554 -0.517 0.000 2.926 175 T HA 0.663 4.970 4.350 -0.072 0.000 0.289 175 T C -0.254 174.258 174.700 -0.314 0.000 1.054 175 T CA -0.130 61.607 62.100 -0.605 0.000 1.015 175 T CB 1.857 70.223 68.868 -0.837 0.000 1.167 175 T HN 0.777 nan 8.240 nan 0.000 0.526 176 D N 0.385 120.478 120.400 -0.511 0.000 2.398 176 D HA 0.111 4.708 4.640 -0.072 0.000 0.264 176 D C 1.048 177.142 176.300 -0.343 0.000 1.263 176 D CA -0.935 52.883 54.000 -0.303 0.000 1.037 176 D CB 0.150 40.738 40.800 -0.353 0.000 1.101 176 D HN 0.284 nan 8.370 nan 0.000 0.551 177 L N -0.480 120.484 121.223 -0.433 0.000 2.627 177 L HA 0.074 4.371 4.340 -0.072 0.000 0.233 177 L C 1.076 177.603 176.870 -0.573 0.000 1.144 177 L CA 0.853 55.224 54.840 -0.783 0.000 0.892 177 L CB -1.107 39.915 42.059 -1.729 0.000 1.039 177 L HN 0.503 nan 8.230 nan 0.000 0.442 178 E N -0.438 119.582 120.200 -0.300 0.000 2.476 178 E HA 0.166 4.473 4.350 -0.072 0.000 0.196 178 E C 1.247 177.754 176.600 -0.156 0.000 1.029 178 E CA 0.407 56.720 56.400 -0.144 0.000 0.896 178 E CB 0.494 30.153 29.700 -0.067 0.000 1.012 178 E HN 0.460 nan 8.360 nan 0.000 0.475 179 G N 2.396 111.057 108.800 -0.231 0.000 2.148 179 G HA2 -0.311 3.606 3.960 -0.072 0.000 0.254 179 G HA3 -0.311 3.606 3.960 -0.072 0.000 0.254 179 G C 0.103 174.825 174.900 -0.297 0.000 0.981 179 G CA 0.170 45.125 45.100 -0.241 0.000 0.670 179 G HN 0.144 nan 8.290 nan 0.000 0.528 180 K N -0.025 120.190 120.400 -0.309 0.000 2.234 180 K HA 0.523 4.800 4.320 -0.072 0.000 0.277 180 K C 0.186 176.564 176.600 -0.370 0.000 1.038 180 K CA -0.828 55.303 56.287 -0.260 0.000 0.888 180 K CB 0.682 33.053 32.500 -0.214 0.000 1.091 180 K HN 0.093 nan 8.250 nan 0.000 0.467 181 F N 2.272 122.069 119.950 -0.254 0.000 2.629 181 F HA -0.082 4.402 4.527 -0.073 0.000 0.369 181 F C 0.450 176.136 175.800 -0.189 0.000 1.125 181 F CA 0.470 58.367 58.000 -0.171 0.000 1.330 181 F CB 0.243 39.215 39.000 -0.046 0.000 1.071 181 F HN 0.395 nan 8.300 nan 0.000 0.595 182 Y N 2.123 122.586 120.300 0.272 0.000 2.359 182 Y HA 0.458 4.968 4.550 -0.066 0.000 0.334 182 Y C 0.783 176.870 175.900 0.312 0.000 1.058 182 Y CA 0.053 58.304 58.100 0.252 0.000 1.244 182 Y CB 0.578 39.243 38.460 0.341 0.000 1.187 182 Y HN 0.848 nan 8.280 nan 0.000 0.510 183 G N 4.299 113.131 108.800 0.053 0.000 2.781 183 G HA2 -0.164 3.753 3.960 -0.072 0.000 0.683 183 G HA3 -0.164 3.753 3.960 -0.072 0.000 0.683 183 G C -2.399 172.187 174.900 -0.523 0.000 1.390 183 G CA -0.902 44.015 45.100 -0.304 0.000 0.850 183 G HN 0.515 nan 8.290 nan 0.000 0.557 184 P HA 0.249 nan 4.420 nan 0.000 0.259 184 P C -0.020 176.959 177.300 -0.535 0.000 1.480 184 P CA 0.120 62.900 63.100 -0.532 0.000 0.842 184 P CB -0.412 31.050 31.700 -0.398 0.000 1.513 185 F N 0.790 120.626 119.950 -0.190 0.000 2.370 185 F HA 0.371 4.855 4.527 -0.071 0.000 0.324 185 F C 1.141 176.417 175.800 -0.873 0.000 1.116 185 F CA -1.263 56.476 58.000 -0.435 0.000 1.123 185 F CB 0.558 39.326 39.000 -0.388 0.000 1.238 185 F HN -0.237 nan 8.300 nan 0.000 0.536 186 V N -1.552 118.033 119.914 -0.550 0.000 2.876 186 V HA 0.474 4.551 4.120 -0.072 0.000 0.312 186 V C -0.815 175.071 176.094 -0.347 0.000 1.085 186 V CA -1.163 60.838 62.300 -0.498 0.000 0.945 186 V CB 1.911 33.643 31.823 -0.152 0.000 1.017 186 V HN 0.738 nan 8.190 nan 0.000 0.428 187 D N 2.978 123.357 120.400 -0.035 0.000 2.688 187 D HA 0.251 4.848 4.640 -0.072 0.000 0.228 187 D C 0.244 176.667 176.300 0.203 0.000 1.116 187 D CA -0.176 53.954 54.000 0.216 0.000 1.023 187 D CB -0.273 40.811 40.800 0.472 0.000 1.100 187 D HN 0.883 nan 8.370 nan 0.000 0.487 188 R N -0.884 119.665 120.500 0.082 0.000 2.692 188 R HA 0.330 4.627 4.340 -0.072 0.000 0.269 188 R C -0.765 175.540 176.300 0.008 0.000 1.030 188 R CA -0.912 55.226 56.100 0.062 0.000 0.882 188 R CB 0.669 31.010 30.300 0.068 0.000 1.250 188 R HN -0.092 nan 8.270 nan 0.000 0.465 189 Q N 1.297 121.095 119.800 -0.003 0.000 2.823 189 Q HA 0.126 4.423 4.340 -0.072 0.000 0.370 189 Q C -0.454 175.541 176.000 -0.007 0.000 1.110 189 Q CA -0.108 55.688 55.803 -0.012 0.000 0.990 189 Q CB 1.191 29.919 28.738 -0.017 0.000 1.383 189 Q HN 0.528 nan 8.270 nan 0.000 0.430 190 T N -0.649 113.903 114.554 -0.004 0.000 2.912 190 T HA 0.540 4.847 4.350 -0.072 0.000 0.280 190 T C -0.233 174.468 174.700 0.002 0.000 0.989 190 T CA -0.548 61.551 62.100 -0.001 0.000 0.995 190 T CB 1.018 69.886 68.868 0.000 0.000 1.077 190 T HN 0.379 nan 8.240 nan 0.000 0.531 191 A N 2.946 125.769 122.820 0.005 0.000 2.491 191 A HA 0.427 4.704 4.320 -0.072 0.000 0.261 191 A C 0.330 177.926 177.584 0.020 0.000 1.101 191 A CA 0.036 52.080 52.037 0.011 0.000 0.772 191 A CB -0.188 18.818 19.000 0.009 0.000 1.043 191 A HN 0.885 nan 8.150 nan 0.000 0.501 192 Q N 0.518 120.338 119.800 0.033 0.000 3.304 192 Q HA 0.845 5.142 4.340 -0.072 0.000 0.269 192 Q C -0.660 175.390 176.000 0.084 0.000 1.025 192 Q CA -0.687 55.155 55.803 0.065 0.000 0.836 192 Q CB 1.828 30.629 28.738 0.105 0.000 1.831 192 Q HN 1.120 nan 8.270 nan 0.000 0.455 193 A N -0.098 122.808 122.820 0.143 0.000 2.518 193 A HA 0.663 4.940 4.320 -0.072 0.000 0.295 193 A C -1.588 176.146 177.584 0.251 0.000 1.052 193 A CA -0.346 51.776 52.037 0.142 0.000 0.824 193 A CB 0.969 20.018 19.000 0.082 0.000 1.325 193 A HN 0.584 nan 8.150 nan 0.000 0.394 194 A N 1.419 124.404 122.820 0.274 0.000 2.316 194 A HA 0.775 5.052 4.320 -0.072 0.000 0.284 194 A C 0.862 178.562 177.584 0.192 0.000 1.115 194 A CA 0.191 52.449 52.037 0.369 0.000 0.812 194 A CB 0.433 19.628 19.000 0.325 0.000 1.064 194 A HN 2.174 nan 8.150 nan 0.000 0.489 195 G N 0.388 109.293 108.800 0.176 0.000 2.594 195 G HA2 0.423 4.340 3.960 -0.072 0.000 0.243 195 G HA3 0.423 4.340 3.960 -0.072 0.000 0.243 195 G C 0.219 175.164 174.900 0.076 0.000 1.229 195 G CA -0.020 45.140 45.100 0.099 0.000 0.843 195 G HN 0.744 nan 8.290 nan 0.000 0.578 196 T N 1.173 115.755 114.554 0.047 0.000 2.928 196 T HA 0.129 4.436 4.350 -0.072 0.000 0.305 196 T C 0.353 175.065 174.700 0.019 0.000 1.035 196 T CA 0.261 62.379 62.100 0.030 0.000 1.145 196 T CB 0.913 69.794 68.868 0.020 0.000 0.963 196 T HN 0.556 nan 8.240 nan 0.000 0.545 197 D N 1.303 121.708 120.400 0.007 0.000 2.354 197 D HA 0.478 5.075 4.640 -0.072 0.000 0.247 197 D C 0.379 176.661 176.300 -0.029 0.000 1.138 197 D CA -0.161 53.830 54.000 -0.015 0.000 0.958 197 D CB 0.912 41.699 40.800 -0.022 0.000 1.144 197 D HN 0.630 nan 8.370 nan 0.000 0.458 198 T N -2.241 112.282 114.554 -0.052 0.000 2.838 198 T HA 0.536 4.843 4.350 -0.072 0.000 0.292 198 T C -0.313 174.303 174.700 -0.140 0.000 1.113 198 T CA -0.885 61.175 62.100 -0.068 0.000 1.008 198 T CB 1.053 69.903 68.868 -0.029 0.000 1.259 198 T HN 0.177 nan 8.240 nan 0.000 0.520 199 T N 1.655 116.061 114.554 -0.247 0.000 2.856 199 T HA 0.410 4.717 4.350 -0.072 0.000 0.292 199 T C 0.446 174.952 174.700 -0.323 0.000 0.980 199 T CA -0.436 61.406 62.100 -0.430 0.000 1.091 199 T CB -0.082 68.173 68.868 -1.022 0.000 0.936 199 T HN 0.506 nan 8.240 nan 0.000 0.503 200 I N 4.082 124.515 120.570 -0.228 0.000 2.349 200 I HA 0.030 4.157 4.170 -0.072 0.000 0.302 200 I C 1.795 177.884 176.117 -0.047 0.000 1.180 200 I CA -0.188 61.043 61.300 -0.115 0.000 1.405 200 I CB -0.375 37.571 38.000 -0.089 0.000 1.474 200 I HN 0.727 nan 8.210 nan 0.000 0.632 201 T N 4.403 118.986 114.554 0.049 0.000 2.665 201 T HA -0.246 4.061 4.350 -0.072 0.000 0.268 201 T C 1.858 176.666 174.700 0.181 0.000 1.035 201 T CA 1.640 63.907 62.100 0.277 0.000 1.151 201 T CB -0.147 68.957 68.868 0.393 0.000 0.862 201 T HN 0.562 nan 8.240 nan 0.000 0.438 202 L N 1.882 123.127 121.223 0.037 0.000 2.042 202 L HA -0.101 4.196 4.340 -0.072 0.000 0.210 202 L C 1.852 178.777 176.870 0.091 0.000 1.076 202 L CA 1.809 56.651 54.840 0.003 0.000 0.749 202 L CB -0.851 41.092 42.059 -0.194 0.000 0.893 202 L HN 0.090 nan 8.230 nan 0.000 0.432 203 N N -0.751 117.997 118.700 0.080 0.000 2.188 203 N HA -0.115 4.582 4.740 -0.072 0.000 0.184 203 N C 1.853 177.489 175.510 0.211 0.000 1.018 203 N CA 1.535 54.669 53.050 0.141 0.000 0.858 203 N CB -0.470 38.065 38.487 0.080 0.000 0.989 203 N HN 0.292 nan 8.380 nan 0.000 0.426 204 V N 1.325 121.352 119.914 0.189 0.000 2.358 204 V HA -0.129 3.948 4.120 -0.072 0.000 0.246 204 V C 2.265 178.523 176.094 0.274 0.000 1.047 204 V CA 1.037 63.487 62.300 0.249 0.000 1.035 204 V CB -0.509 31.495 31.823 0.302 0.000 0.658 204 V HN 0.227 nan 8.190 nan 0.000 0.452 205 L N 0.344 121.690 121.223 0.205 0.000 2.012 205 L HA -0.217 4.080 4.340 -0.072 0.000 0.210 205 L C 2.769 179.758 176.870 0.198 0.000 1.073 205 L CA 1.828 56.743 54.840 0.125 0.000 0.748 205 L CB -0.948 41.187 42.059 0.126 0.000 0.891 205 L HN 0.364 nan 8.230 nan 0.000 0.431 206 A N -0.884 122.105 122.820 0.282 0.000 1.940 206 A HA -0.280 3.997 4.320 -0.072 0.000 0.219 206 A C 2.025 179.746 177.584 0.230 0.000 1.176 206 A CA 1.839 54.060 52.037 0.307 0.000 0.631 206 A CB -0.987 18.173 19.000 0.267 0.000 0.814 206 A HN 0.677 nan 8.150 nan 0.000 0.446 207 W N 0.283 121.596 121.300 0.022 0.000 2.523 207 W HA 0.066 4.681 4.660 -0.076 0.000 0.278 207 W C 1.612 178.009 176.519 -0.202 0.000 1.236 207 W CA 1.126 58.403 57.345 -0.114 0.000 1.306 207 W CB -0.128 29.345 29.460 0.021 0.000 1.101 207 W HN 0.224 nan 8.180 nan 0.000 0.577 208 L N -0.399 120.742 121.223 -0.136 0.000 2.083 208 L HA -0.254 4.043 4.340 -0.072 0.000 0.209 208 L C 2.219 178.927 176.870 -0.270 0.000 1.083 208 L CA 1.245 55.874 54.840 -0.351 0.000 0.752 208 L CB -1.181 40.727 42.059 -0.252 0.000 0.899 208 L HN -0.015 nan 8.230 nan 0.000 0.433 209 Y N 0.157 120.381 120.300 -0.127 0.000 2.145 209 Y HA -0.237 4.269 4.550 -0.075 0.000 0.286 209 Y C 2.702 178.447 175.900 -0.259 0.000 1.145 209 Y CA 1.106 59.120 58.100 -0.143 0.000 1.148 209 Y CB -0.913 37.492 38.460 -0.091 0.000 0.981 209 Y HN 0.116 nan 8.280 nan 0.000 0.507 210 A N 0.317 122.980 122.820 -0.261 0.000 1.873 210 A HA -0.261 4.016 4.320 -0.072 0.000 0.218 210 A C 2.518 179.723 177.584 -0.632 0.000 1.193 210 A CA 2.435 54.095 52.037 -0.627 0.000 0.629 210 A CB -1.449 16.794 19.000 -1.262 0.000 0.826 210 A HN 0.439 nan 8.150 nan 0.000 0.447 211 A N -0.769 121.645 122.820 -0.676 0.000 1.892 211 A HA -0.114 4.163 4.320 -0.072 0.000 0.218 211 A C 2.281 179.743 177.584 -0.204 0.000 1.188 211 A CA 2.175 53.930 52.037 -0.469 0.000 0.631 211 A CB -1.174 17.518 19.000 -0.512 0.000 0.822 211 A HN 0.508 nan 8.150 nan 0.000 0.447 212 V N 0.009 119.844 119.914 -0.132 0.000 2.295 212 V HA -0.279 3.798 4.120 -0.072 0.000 0.246 212 V C 2.434 178.461 176.094 -0.111 0.000 1.049 212 V CA 2.104 64.332 62.300 -0.121 0.000 1.024 212 V CB -0.618 31.133 31.823 -0.120 0.000 0.648 212 V HN 0.585 nan 8.190 nan 0.000 0.447 213 I N 0.043 120.543 120.570 -0.117 0.000 2.286 213 I HA -0.262 3.865 4.170 -0.072 0.000 0.248 213 I C 2.113 178.166 176.117 -0.106 0.000 1.115 213 I CA 1.756 62.995 61.300 -0.102 0.000 1.392 213 I CB -0.413 37.519 38.000 -0.113 0.000 1.065 213 I HN 0.398 nan 8.210 nan 0.000 0.418 214 N N 0.005 118.616 118.700 -0.149 0.000 2.467 214 N HA -0.006 4.691 4.740 -0.072 0.000 0.184 214 N C 1.094 176.559 175.510 -0.075 0.000 1.106 214 N CA 0.662 53.644 53.050 -0.114 0.000 0.892 214 N CB 0.476 38.868 38.487 -0.158 0.000 0.969 214 N HN 0.491 nan 8.380 nan 0.000 0.454 215 G N 0.773 109.526 108.800 -0.078 0.000 2.192 215 G HA2 -0.175 3.742 3.960 -0.072 0.000 0.193 215 G HA3 -0.175 3.742 3.960 -0.072 0.000 0.193 215 G C -0.514 174.364 174.900 -0.037 0.000 0.999 215 G CA -0.526 44.542 45.100 -0.053 0.000 0.659 215 G HN 0.231 nan 8.290 nan 0.000 0.503 216 D N 0.210 120.591 120.400 -0.033 0.000 2.316 216 D HA 0.599 5.196 4.640 -0.072 0.000 0.245 216 D C 1.407 177.670 176.300 -0.062 0.000 1.171 216 D CA -0.203 53.828 54.000 0.053 0.000 0.856 216 D CB 0.645 41.500 40.800 0.091 0.000 1.090 216 D HN 0.419 nan 8.370 nan 0.000 0.476 217 R N 2.731 123.148 120.500 -0.139 0.000 2.544 217 R HA 0.076 4.373 4.340 -0.072 0.000 0.303 217 R C 1.917 177.891 176.300 -0.542 0.000 0.939 217 R CA -0.336 55.490 56.100 -0.457 0.000 1.102 217 R CB 0.344 30.485 30.300 -0.265 0.000 1.440 217 R HN 0.576 nan 8.270 nan 0.000 0.532 218 W N 1.860 123.036 121.300 -0.208 0.000 2.325 218 W HA -0.245 4.370 4.660 -0.077 0.000 0.299 218 W C 0.901 177.344 176.519 -0.126 0.000 1.215 218 W CA 1.007 58.288 57.345 -0.106 0.000 1.244 218 W CB -0.939 28.535 29.460 0.024 0.000 1.140 218 W HN 0.035 nan 8.180 nan 0.000 0.523 219 F N 0.432 119.853 119.950 -0.881 0.000 2.797 219 F HA 0.409 4.896 4.527 -0.067 0.000 0.302 219 F C 1.079 176.611 175.800 -0.447 0.000 1.130 219 F CA -0.839 56.626 58.000 -0.892 0.000 1.387 219 F CB -1.325 36.776 39.000 -1.497 0.000 1.107 219 F HN -0.350 nan 8.300 nan 0.000 0.577 220 L N 3.075 123.769 121.223 -0.881 0.000 2.529 220 L HA -0.080 4.217 4.340 -0.072 0.000 0.287 220 L C 0.555 177.254 176.870 -0.285 0.000 1.241 220 L CA -0.007 54.492 54.840 -0.568 0.000 0.857 220 L CB 0.052 41.806 42.059 -0.509 0.000 1.113 220 L HN 0.394 nan 8.230 nan 0.000 0.504 221 N N 3.448 122.023 118.700 -0.208 0.000 2.520 221 N HA 0.082 4.779 4.740 -0.072 0.000 0.273 221 N C 0.081 175.488 175.510 -0.171 0.000 1.155 221 N CA -0.514 52.458 53.050 -0.131 0.000 0.967 221 N CB 1.223 39.665 38.487 -0.075 0.000 1.092 221 N HN 0.510 nan 8.380 nan 0.000 0.457 222 R N 1.072 121.429 120.500 -0.239 0.000 2.334 222 R HA 0.265 4.562 4.340 -0.072 0.000 0.212 222 R C -0.254 175.590 176.300 -0.761 0.000 0.897 222 R CA 0.168 55.979 56.100 -0.483 0.000 1.056 222 R CB -0.016 29.938 30.300 -0.578 0.000 1.046 222 R HN 0.506 nan 8.270 nan 0.000 0.513 223 F N -1.214 118.733 119.950 -0.005 0.000 2.650 223 F HA 0.353 4.837 4.527 -0.072 0.000 0.320 223 F C 0.537 176.338 175.800 0.002 0.000 1.091 223 F CA -1.017 56.985 58.000 0.004 0.000 0.962 223 F CB 1.931 40.940 39.000 0.015 0.000 1.363 223 F HN -0.385 nan 8.300 nan 0.000 0.482 224 T N -0.061 114.633 114.554 0.233 0.000 2.952 224 T HA 0.609 4.916 4.350 -0.072 0.000 0.286 224 T C -0.955 173.814 174.700 0.115 0.000 1.024 224 T CA -0.189 61.983 62.100 0.120 0.000 1.029 224 T CB 1.608 70.531 68.868 0.092 0.000 1.094 224 T HN 0.672 nan 8.240 nan 0.000 0.515 225 T N 0.891 115.495 114.554 0.084 0.000 2.894 225 T HA 0.521 4.828 4.350 -0.072 0.000 0.309 225 T C -0.752 173.996 174.700 0.078 0.000 1.208 225 T CA -0.407 61.750 62.100 0.096 0.000 1.016 225 T CB 1.810 70.762 68.868 0.140 0.000 1.192 225 T HN 0.565 nan 8.240 nan 0.000 0.491 226 T N 3.028 117.636 114.554 0.089 0.000 2.918 226 T HA 0.400 4.707 4.350 -0.072 0.000 0.283 226 T C 1.597 176.370 174.700 0.122 0.000 1.001 226 T CA -0.607 61.542 62.100 0.082 0.000 1.041 226 T CB 0.841 69.750 68.868 0.068 0.000 1.028 226 T HN 0.571 nan 8.240 nan 0.000 0.511 227 L N 2.867 124.155 121.223 0.108 0.000 2.042 227 L HA -0.138 4.159 4.340 -0.072 0.000 0.210 227 L C 2.470 179.469 176.870 0.214 0.000 1.076 227 L CA 1.547 56.480 54.840 0.156 0.000 0.749 227 L CB -0.257 41.869 42.059 0.112 0.000 0.893 227 L HN 0.708 nan 8.230 nan 0.000 0.432 228 N N -0.258 118.525 118.700 0.137 0.000 2.142 228 N HA -0.195 4.502 4.740 -0.072 0.000 0.186 228 N C 1.275 176.844 175.510 0.098 0.000 1.023 228 N CA 1.506 54.621 53.050 0.107 0.000 0.852 228 N CB 0.086 38.615 38.487 0.070 0.000 0.998 228 N HN 0.358 nan 8.380 nan 0.000 0.424 229 D N -0.014 120.450 120.400 0.107 0.000 2.183 229 D HA -0.097 4.500 4.640 -0.072 0.000 0.203 229 D C 1.593 177.951 176.300 0.097 0.000 0.969 229 D CA 0.312 54.360 54.000 0.081 0.000 0.842 229 D CB -0.380 40.465 40.800 0.073 0.000 0.957 229 D HN 0.266 nan 8.370 nan 0.000 0.484 230 F N 1.918 121.887 119.950 0.032 0.000 2.102 230 F HA -0.174 4.309 4.527 -0.074 0.000 0.298 230 F C 1.837 177.660 175.800 0.039 0.000 1.105 230 F CA 1.237 59.255 58.000 0.031 0.000 1.239 230 F CB -0.235 38.786 39.000 0.035 0.000 0.991 230 F HN -0.149 nan 8.300 nan 0.000 0.474 231 N N 0.916 119.555 118.700 -0.101 0.000 2.166 231 N HA -0.141 4.556 4.740 -0.072 0.000 0.186 231 N C 2.056 177.467 175.510 -0.166 0.000 1.019 231 N CA 1.514 54.453 53.050 -0.186 0.000 0.856 231 N CB -0.474 38.042 38.487 0.048 0.000 0.993 231 N HN 0.381 nan 8.380 nan 0.000 0.426 232 L N 0.276 121.445 121.223 -0.090 0.000 2.017 232 L HA -0.133 4.164 4.340 -0.072 0.000 0.208 232 L C 2.273 179.087 176.870 -0.093 0.000 1.073 232 L CA 0.840 55.641 54.840 -0.065 0.000 0.745 232 L CB -0.491 41.551 42.059 -0.028 0.000 0.894 232 L HN -0.041 nan 8.230 nan 0.000 0.432 233 V N 0.038 119.883 119.914 -0.114 0.000 2.244 233 V HA -0.288 3.789 4.120 -0.072 0.000 0.244 233 V C 2.767 178.816 176.094 -0.075 0.000 1.042 233 V CA 1.868 64.123 62.300 -0.075 0.000 1.006 233 V CB -0.979 30.826 31.823 -0.030 0.000 0.641 233 V HN 0.476 nan 8.190 nan 0.000 0.446 234 A N 0.230 122.874 122.820 -0.294 0.000 1.917 234 A HA -0.269 4.008 4.320 -0.072 0.000 0.219 234 A C 2.242 179.799 177.584 -0.045 0.000 1.182 234 A CA 2.475 54.326 52.037 -0.310 0.000 0.633 234 A CB -0.554 17.971 19.000 -0.791 0.000 0.819 234 A HN 0.513 nan 8.150 nan 0.000 0.448 235 M N -1.134 118.425 119.600 -0.068 0.000 2.144 235 M HA -0.186 4.251 4.480 -0.072 0.000 0.260 235 M C 1.817 178.121 176.300 0.007 0.000 1.067 235 M CA 1.831 57.136 55.300 0.009 0.000 1.095 235 M CB -0.904 31.689 32.600 -0.012 0.000 1.365 235 M HN 0.159 nan 8.290 nan 0.000 0.406 236 K N -0.139 120.221 120.400 -0.067 0.000 2.360 236 K HA -0.094 4.183 4.320 -0.072 0.000 0.201 236 K C 0.950 177.397 176.600 -0.254 0.000 1.046 236 K CA 1.091 57.268 56.287 -0.183 0.000 0.945 236 K CB -0.384 31.936 32.500 -0.300 0.000 0.750 236 K HN 0.433 nan 8.250 nan 0.000 0.464 237 Y N -0.675 119.640 120.300 0.024 0.000 2.555 237 Y HA 0.126 4.633 4.550 -0.071 0.000 0.259 237 Y C 0.254 176.273 175.900 0.198 0.000 1.179 237 Y CA -0.569 57.588 58.100 0.095 0.000 1.230 237 Y CB 0.210 38.699 38.460 0.048 0.000 1.146 237 Y HN 0.080 nan 8.280 nan 0.000 0.526 238 N N -0.378 118.454 118.700 0.220 0.000 2.776 238 N HA -0.270 4.427 4.740 -0.072 0.000 0.249 238 N C -1.339 174.273 175.510 0.170 0.000 1.111 238 N CA 0.348 53.487 53.050 0.147 0.000 0.711 238 N CB -1.675 36.862 38.487 0.084 0.000 1.065 238 N HN 0.266 nan 8.380 nan 0.000 0.556 239 Y N 1.017 121.344 120.300 0.045 0.000 2.310 239 Y HA 0.344 4.852 4.550 -0.070 0.000 0.326 239 Y C 1.182 177.103 175.900 0.034 0.000 1.151 239 Y CA -0.659 57.465 58.100 0.039 0.000 1.195 239 Y CB 0.775 39.257 38.460 0.038 0.000 1.210 239 Y HN 0.059 nan 8.280 nan 0.000 0.483 240 E N 4.522 124.813 120.200 0.151 0.000 2.481 240 E HA -0.014 4.293 4.350 -0.072 0.000 0.263 240 E C -2.280 174.438 176.600 0.197 0.000 0.992 240 E CA -1.360 55.123 56.400 0.140 0.000 0.938 240 E CB 0.207 29.974 29.700 0.112 0.000 0.933 240 E HN 0.298 nan 8.360 nan 0.000 0.453 241 P HA 0.023 nan 4.420 nan 0.000 0.271 241 P C -0.695 176.798 177.300 0.322 0.000 1.216 241 P CA -0.213 63.008 63.100 0.201 0.000 0.776 241 P CB 0.430 32.215 31.700 0.142 0.000 0.881 242 L N 3.481 124.944 121.223 0.399 0.000 2.305 242 L HA 0.427 4.724 4.340 -0.072 0.000 0.281 242 L C 0.662 177.701 176.870 0.283 0.000 1.085 242 L CA 0.391 55.530 54.840 0.498 0.000 0.813 242 L CB 0.686 43.032 42.059 0.479 0.000 1.157 242 L HN 0.471 nan 8.230 nan 0.000 0.436 243 T N 0.753 115.363 114.554 0.094 0.000 2.948 243 T HA 0.272 4.579 4.350 -0.072 0.000 0.285 243 T C 0.695 175.382 174.700 -0.020 0.000 1.019 243 T CA -0.339 61.724 62.100 -0.062 0.000 1.013 243 T CB 1.337 70.043 68.868 -0.270 0.000 1.117 243 T HN 0.593 nan 8.240 nan 0.000 0.533 244 Q N 0.379 120.173 119.800 -0.010 0.000 2.135 244 Q HA -0.126 4.171 4.340 -0.072 0.000 0.204 244 Q C 1.489 177.492 176.000 0.005 0.000 0.981 244 Q CA 2.301 58.111 55.803 0.012 0.000 0.856 244 Q CB -0.789 27.957 28.738 0.013 0.000 0.902 244 Q HN 0.808 nan 8.270 nan 0.000 0.425 245 D N -0.861 119.510 120.400 -0.047 0.000 2.116 245 D HA -0.189 4.408 4.640 -0.072 0.000 0.193 245 D C 1.684 178.023 176.300 0.065 0.000 0.998 245 D CA 1.805 55.790 54.000 -0.025 0.000 0.836 245 D CB -0.449 40.308 40.800 -0.072 0.000 0.951 245 D HN 0.603 nan 8.370 nan 0.000 0.449 246 H N -0.385 118.730 119.070 0.074 0.000 2.352 246 H HA -0.059 4.456 4.556 -0.069 0.000 0.299 246 H C 2.272 177.641 175.328 0.068 0.000 1.097 246 H CA 0.704 56.800 56.048 0.081 0.000 1.311 246 H CB -0.028 29.794 29.762 0.101 0.000 1.377 246 H HN -0.052 nan 8.280 nan 0.000 0.504 247 V N 1.430 121.449 119.914 0.174 0.000 2.252 247 V HA -0.301 3.776 4.120 -0.072 0.000 0.249 247 V C 1.847 177.987 176.094 0.075 0.000 1.056 247 V CA 2.147 64.507 62.300 0.100 0.000 1.022 247 V CB -0.359 31.501 31.823 0.062 0.000 0.641 247 V HN 0.516 nan 8.190 nan 0.000 0.445 248 D N -0.135 120.305 120.400 0.067 0.000 2.133 248 D HA -0.174 4.423 4.640 -0.072 0.000 0.195 248 D C 2.018 178.352 176.300 0.055 0.000 0.997 248 D CA 1.499 55.529 54.000 0.049 0.000 0.840 248 D CB -0.308 40.518 40.800 0.044 0.000 0.947 248 D HN 0.433 nan 8.370 nan 0.000 0.452 249 I N 0.509 121.133 120.570 0.091 0.000 2.315 249 I HA -0.244 3.883 4.170 -0.072 0.000 0.251 249 I C 2.094 178.243 176.117 0.053 0.000 1.125 249 I CA 0.757 62.115 61.300 0.096 0.000 1.392 249 I CB -0.135 37.953 38.000 0.147 0.000 1.065 249 I HN -0.011 nan 8.210 nan 0.000 0.424 250 L N 0.162 121.407 121.223 0.036 0.000 2.554 250 L HA 0.073 4.370 4.340 -0.072 0.000 0.226 250 L C 2.498 179.281 176.870 -0.145 0.000 1.137 250 L CA 0.319 55.130 54.840 -0.048 0.000 0.863 250 L CB -0.714 41.364 42.059 0.031 0.000 0.985 250 L HN 0.247 nan 8.230 nan 0.000 0.451 251 G N 1.850 110.608 108.800 -0.071 0.000 2.599 251 G HA2 -0.257 3.660 3.960 -0.072 0.000 0.219 251 G HA3 -0.257 3.660 3.960 -0.072 0.000 0.219 251 G C -0.649 174.176 174.900 -0.124 0.000 1.193 251 G CA 0.967 46.020 45.100 -0.078 0.000 0.778 251 G HN 0.309 nan 8.290 nan 0.000 0.589 252 P HA -0.039 nan 4.420 nan 0.000 0.215 252 P C 2.076 179.263 177.300 -0.188 0.000 1.153 252 P CA 0.738 63.766 63.100 -0.120 0.000 0.853 252 P CB -0.132 31.515 31.700 -0.089 0.000 0.788 253 L N -1.068 119.979 121.223 -0.292 0.000 2.093 253 L HA -0.127 4.170 4.340 -0.072 0.000 0.208 253 L C 2.619 179.112 176.870 -0.629 0.000 1.085 253 L CA 1.551 56.112 54.840 -0.464 0.000 0.755 253 L CB -0.910 40.768 42.059 -0.634 0.000 0.904 253 L HN 0.072 nan 8.230 nan 0.000 0.435 254 S N -0.115 115.205 115.700 -0.633 0.000 2.368 254 S HA -0.197 4.230 4.470 -0.072 0.000 0.225 254 S C 2.127 176.643 174.600 -0.140 0.000 1.030 254 S CA 1.296 59.306 58.200 -0.316 0.000 0.999 254 S CB -0.061 63.040 63.200 -0.164 0.000 0.844 254 S HN 0.424 nan 8.310 nan 0.000 0.459 255 A N 1.681 124.420 122.820 -0.134 0.000 1.873 255 A HA -0.140 4.137 4.320 -0.072 0.000 0.215 255 A C 2.190 179.727 177.584 -0.079 0.000 1.186 255 A CA 1.716 53.702 52.037 -0.084 0.000 0.616 255 A CB -1.040 17.916 19.000 -0.073 0.000 0.823 255 A HN 0.876 nan 8.150 nan 0.000 0.442 256 Q N -0.150 119.589 119.800 -0.101 0.000 2.291 256 Q HA -0.112 4.185 4.340 -0.072 0.000 0.205 256 Q C 1.491 177.454 176.000 -0.062 0.000 0.970 256 Q CA 2.027 57.782 55.803 -0.080 0.000 0.876 256 Q CB -0.621 28.064 28.738 -0.087 0.000 0.935 256 Q HN 0.611 nan 8.270 nan 0.000 0.455 257 T N -5.126 109.396 114.554 -0.053 0.000 2.990 257 T HA 0.377 4.684 4.350 -0.072 0.000 0.249 257 T C 1.389 176.086 174.700 -0.005 0.000 1.039 257 T CA 0.331 62.427 62.100 -0.007 0.000 1.036 257 T CB 0.445 69.368 68.868 0.091 0.000 0.994 257 T HN 0.596 nan 8.240 nan 0.000 0.489 258 G N 1.787 110.580 108.800 -0.011 0.000 2.160 258 G HA2 -0.192 3.725 3.960 -0.072 0.000 0.251 258 G HA3 -0.192 3.725 3.960 -0.072 0.000 0.251 258 G C -0.061 174.843 174.900 0.006 0.000 1.008 258 G CA 0.254 45.347 45.100 -0.012 0.000 0.724 258 G HN 0.693 nan 8.290 nan 0.000 0.514 259 I N 1.123 121.730 120.570 0.062 0.000 2.354 259 I HA 0.583 4.710 4.170 -0.072 0.000 0.286 259 I C 0.913 177.107 176.117 0.128 0.000 1.007 259 I CA -0.683 60.663 61.300 0.078 0.000 1.167 259 I CB 1.591 39.630 38.000 0.065 0.000 1.320 259 I HN 0.270 nan 8.210 nan 0.000 0.458 260 A N 5.519 128.371 122.820 0.053 0.000 2.498 260 A HA 0.190 4.467 4.320 -0.072 0.000 0.239 260 A C 1.357 178.994 177.584 0.089 0.000 1.068 260 A CA -0.250 51.818 52.037 0.051 0.000 0.766 260 A CB 0.470 19.479 19.000 0.015 0.000 1.003 260 A HN 0.658 nan 8.150 nan 0.000 0.497 261 V N 2.937 122.913 119.914 0.103 0.000 2.324 261 V HA -0.279 3.798 4.120 -0.072 0.000 0.250 261 V C 2.340 178.434 176.094 -0.001 0.000 1.060 261 V CA 2.330 64.704 62.300 0.124 0.000 1.042 261 V CB -0.907 30.967 31.823 0.085 0.000 0.650 261 V HN 0.815 nan 8.190 nan 0.000 0.450 262 L N -0.464 120.744 121.223 -0.024 0.000 2.275 262 L HA -0.125 4.171 4.340 -0.072 0.000 0.215 262 L C 2.286 179.118 176.870 -0.063 0.000 1.119 262 L CA 1.090 55.891 54.840 -0.066 0.000 0.790 262 L CB -0.652 41.392 42.059 -0.025 0.000 0.919 262 L HN 0.368 nan 8.230 nan 0.000 0.443 263 D N -0.144 120.231 120.400 -0.042 0.000 2.144 263 D HA -0.204 4.393 4.640 -0.072 0.000 0.200 263 D C 2.087 178.327 176.300 -0.100 0.000 0.978 263 D CA 1.250 55.216 54.000 -0.056 0.000 0.833 263 D CB 0.104 40.873 40.800 -0.053 0.000 0.961 263 D HN 0.191 nan 8.370 nan 0.000 0.470 264 M N 0.201 119.721 119.600 -0.135 0.000 2.200 264 M HA -0.079 4.358 4.480 -0.072 0.000 0.265 264 M C 2.127 178.310 176.300 -0.195 0.000 1.066 264 M CA 0.991 56.161 55.300 -0.217 0.000 1.127 264 M CB -0.401 31.947 32.600 -0.420 0.000 1.379 264 M HN 0.002 nan 8.290 nan 0.000 0.420 265 C N -0.118 119.018 119.300 -0.273 0.000 2.398 265 C HA -0.171 4.246 4.460 -0.072 0.000 0.276 265 C C 2.860 177.767 174.990 -0.138 0.000 1.222 265 C CA 1.082 59.780 59.018 -0.533 0.000 1.746 265 C CB -1.766 25.487 27.740 -0.812 0.000 2.039 265 C HN 0.705 nan 8.230 nan 0.000 0.470 266 A N 0.568 123.367 122.820 -0.036 0.000 1.883 266 A HA -0.035 4.242 4.320 -0.072 0.000 0.217 266 A C 2.393 180.013 177.584 0.060 0.000 1.186 266 A CA 2.473 54.550 52.037 0.067 0.000 0.624 266 A CB -1.102 17.932 19.000 0.056 0.000 0.822 266 A HN 0.623 nan 8.150 nan 0.000 0.444 267 A N -0.399 122.420 122.820 -0.001 0.000 1.883 267 A HA -0.142 4.135 4.320 -0.072 0.000 0.217 267 A C 2.243 179.845 177.584 0.030 0.000 1.186 267 A CA 1.634 53.678 52.037 0.011 0.000 0.624 267 A CB -0.744 18.259 19.000 0.004 0.000 0.822 267 A HN 0.553 nan 8.150 nan 0.000 0.444 268 L N -0.660 120.575 121.223 0.021 0.000 2.013 268 L HA -0.253 4.044 4.340 -0.072 0.000 0.212 268 L C 2.674 179.554 176.870 0.017 0.000 1.073 268 L CA 2.386 57.242 54.840 0.026 0.000 0.753 268 L CB -0.416 41.702 42.059 0.099 0.000 0.890 268 L HN 0.505 nan 8.230 nan 0.000 0.432 269 K N 0.075 120.550 120.400 0.124 0.000 2.020 269 K HA -0.264 4.013 4.320 -0.072 0.000 0.212 269 K C 1.812 178.423 176.600 0.018 0.000 1.050 269 K CA 2.309 58.636 56.287 0.066 0.000 0.929 269 K CB -0.095 32.508 32.500 0.171 0.000 0.714 269 K HN 0.489 nan 8.250 nan 0.000 0.443 270 E N 0.654 120.895 120.200 0.068 0.000 2.077 270 E HA -0.184 4.123 4.350 -0.072 0.000 0.193 270 E C 2.198 178.825 176.600 0.045 0.000 0.989 270 E CA 1.021 57.473 56.400 0.087 0.000 0.800 270 E CB -0.132 29.651 29.700 0.137 0.000 0.746 270 E HN 0.264 nan 8.360 nan 0.000 0.452 271 L N 0.720 121.949 121.223 0.011 0.000 2.042 271 L HA -0.234 4.063 4.340 -0.072 0.000 0.210 271 L C 2.448 179.272 176.870 -0.078 0.000 1.076 271 L CA 1.068 55.905 54.840 -0.005 0.000 0.749 271 L CB -0.298 41.730 42.059 -0.052 0.000 0.893 271 L HN 0.208 nan 8.230 nan 0.000 0.432 272 L N -1.194 119.897 121.223 -0.219 0.000 2.056 272 L HA -0.212 4.085 4.340 -0.072 0.000 0.207 272 L C 2.634 179.262 176.870 -0.404 0.000 1.078 272 L CA 1.287 55.822 54.840 -0.508 0.000 0.749 272 L CB -0.332 41.168 42.059 -0.931 0.000 0.901 272 L HN 0.355 nan 8.230 nan 0.000 0.433 273 Q N -0.339 119.364 119.800 -0.162 0.000 2.061 273 Q HA -0.095 4.202 4.340 -0.072 0.000 0.195 273 Q C 1.469 177.504 176.000 0.058 0.000 0.967 273 Q CA 1.659 57.480 55.803 0.031 0.000 0.829 273 Q CB 0.085 28.870 28.738 0.079 0.000 0.900 273 Q HN 0.587 nan 8.270 nan 0.000 0.450 274 N N -1.117 117.621 118.700 0.064 0.000 2.397 274 N HA 0.205 4.902 4.740 -0.072 0.000 0.190 274 N C 0.110 175.685 175.510 0.107 0.000 1.099 274 N CA 0.306 53.412 53.050 0.093 0.000 0.876 274 N CB 1.343 39.902 38.487 0.121 0.000 1.143 274 N HN 0.223 nan 8.380 nan 0.000 0.468 275 G N 1.225 110.093 108.800 0.113 0.000 2.855 275 G HA2 -0.304 3.613 3.960 -0.072 0.000 0.352 275 G HA3 -0.304 3.613 3.960 -0.072 0.000 0.352 275 G C 0.389 175.430 174.900 0.235 0.000 1.415 275 G CA -0.113 45.065 45.100 0.130 0.000 0.871 275 G HN 0.088 nan 8.290 nan 0.000 0.543 276 M N 0.732 120.478 119.600 0.243 0.000 2.419 276 M HA 0.050 4.487 4.480 -0.072 0.000 0.264 276 M C 1.484 177.828 176.300 0.074 0.000 1.082 276 M CA 1.014 56.474 55.300 0.266 0.000 1.119 276 M CB -0.452 32.318 32.600 0.284 0.000 1.398 276 M HN 0.839 nan 8.290 nan 0.000 0.453 277 N N 1.810 120.553 118.700 0.072 0.000 2.822 277 N HA -0.151 4.546 4.740 -0.072 0.000 0.307 277 N C 0.675 176.182 175.510 -0.005 0.000 1.153 277 N CA 0.321 53.391 53.050 0.034 0.000 0.852 277 N CB -0.717 37.793 38.487 0.037 0.000 1.039 277 N HN 0.538 nan 8.380 nan 0.000 0.597 278 G N 0.804 109.598 108.800 -0.011 0.000 2.157 278 G HA2 -0.297 3.620 3.960 -0.072 0.000 0.239 278 G HA3 -0.297 3.620 3.960 -0.072 0.000 0.239 278 G C 0.072 174.920 174.900 -0.087 0.000 0.982 278 G CA 0.192 45.269 45.100 -0.039 0.000 0.650 278 G HN 0.737 nan 8.290 nan 0.000 0.527 279 R N -0.142 120.293 120.500 -0.108 0.000 2.856 279 R HA 0.783 5.080 4.340 -0.072 0.000 0.258 279 R C 0.214 176.480 176.300 -0.056 0.000 1.066 279 R CA 0.022 55.979 56.100 -0.238 0.000 1.045 279 R CB 1.448 31.367 30.300 -0.636 0.000 1.178 279 R HN 0.363 nan 8.270 nan 0.000 0.499 280 T N -1.845 112.686 114.554 -0.038 0.000 2.906 280 T HA 0.668 4.975 4.350 -0.072 0.000 0.295 280 T C -0.314 174.603 174.700 0.362 0.000 1.075 280 T CA -0.761 61.433 62.100 0.156 0.000 1.005 280 T CB 1.223 70.149 68.868 0.097 0.000 1.136 280 T HN 0.356 nan 8.240 nan 0.000 0.498 281 I N 2.268 123.029 120.570 0.318 0.000 2.478 281 I HA 0.342 4.469 4.170 -0.072 0.000 0.287 281 I C 0.090 176.233 176.117 0.043 0.000 1.042 281 I CA -1.113 60.280 61.300 0.155 0.000 1.067 281 I CB 1.720 39.614 38.000 -0.176 0.000 1.233 281 I HN 0.800 nan 8.210 nan 0.000 0.431 282 L N 6.761 127.961 121.223 -0.037 0.000 3.839 282 L HA -0.312 3.985 4.340 -0.072 0.000 0.416 282 L C 1.206 178.162 176.870 0.143 0.000 1.195 282 L CA 0.847 55.686 54.840 -0.002 0.000 0.946 282 L CB -1.736 40.248 42.059 -0.125 0.000 1.891 282 L HN 1.148 nan 8.230 nan 0.000 0.963 283 G N -1.319 107.565 108.800 0.140 0.000 2.179 283 G HA2 -0.328 3.589 3.960 -0.072 0.000 0.260 283 G HA3 -0.328 3.589 3.960 -0.072 0.000 0.260 283 G C 0.224 175.222 174.900 0.162 0.000 0.977 283 G CA 0.487 45.666 45.100 0.131 0.000 0.641 283 G HN 0.611 nan 8.290 nan 0.000 0.533 284 S N 0.517 116.363 115.700 0.244 0.000 2.442 284 S HA 0.672 5.099 4.470 -0.072 0.000 0.297 284 S C 0.786 175.518 174.600 0.220 0.000 1.131 284 S CA 0.530 58.882 58.200 0.253 0.000 1.092 284 S CB 0.929 64.359 63.200 0.383 0.000 0.998 284 S HN 0.416 nan 8.310 nan 0.000 0.478 285 T N 4.314 118.948 114.554 0.133 0.000 2.766 285 T HA 0.414 4.721 4.350 -0.072 0.000 0.295 285 T C 0.247 174.998 174.700 0.085 0.000 1.024 285 T CA 0.659 62.821 62.100 0.103 0.000 1.018 285 T CB -0.180 68.724 68.868 0.059 0.000 1.002 285 T HN 1.410 nan 8.240 nan 0.000 0.532 286 I N -1.542 119.064 120.570 0.059 0.000 9.040 286 I HA -0.193 3.934 4.170 -0.072 0.000 0.126 286 I C -1.355 174.711 176.117 -0.086 0.000 1.858 286 I CA 0.239 61.535 61.300 -0.007 0.000 2.052 286 I CB -0.807 37.163 38.000 -0.051 0.000 3.929 286 I HN 0.557 nan 8.210 nan 0.000 0.174 287 L N 4.072 125.224 121.223 -0.119 0.000 2.264 287 L HA 0.546 4.843 4.340 -0.072 0.000 0.289 287 L C 0.415 176.981 176.870 -0.506 0.000 1.044 287 L CA -0.523 54.185 54.840 -0.220 0.000 0.807 287 L CB 1.272 43.362 42.059 0.053 0.000 1.192 287 L HN 0.765 nan 8.230 nan 0.000 0.425 288 E N 2.779 122.269 120.200 -1.183 0.000 2.289 288 E HA 0.052 4.359 4.350 -0.072 0.000 0.278 288 E C -0.069 176.238 176.600 -0.488 0.000 1.032 288 E CA -0.222 55.605 56.400 -0.955 0.000 0.854 288 E CB 0.929 29.688 29.700 -1.569 0.000 1.046 288 E HN 0.557 nan 8.360 nan 0.000 0.409 289 D N 3.077 123.302 120.400 -0.291 0.000 2.513 289 D HA -0.002 4.595 4.640 -0.072 0.000 0.222 289 D C -0.246 175.972 176.300 -0.136 0.000 1.210 289 D CA 0.020 53.927 54.000 -0.154 0.000 0.825 289 D CB 0.119 40.804 40.800 -0.192 0.000 1.037 289 D HN 0.535 nan 8.370 nan 0.000 0.506 290 E N 0.121 120.190 120.200 -0.218 0.000 2.423 290 E HA 0.175 4.482 4.350 -0.072 0.000 0.198 290 E C -0.743 175.627 176.600 -0.384 0.000 1.038 290 E CA -0.251 55.968 56.400 -0.301 0.000 1.011 290 E CB 0.194 29.664 29.700 -0.384 0.000 1.118 290 E HN 0.207 nan 8.360 nan 0.000 0.451 291 F N 1.009 120.975 119.950 0.027 0.000 2.477 291 F HA 0.154 4.641 4.527 -0.067 0.000 0.335 291 F C 0.987 176.878 175.800 0.151 0.000 1.130 291 F CA -1.080 57.002 58.000 0.138 0.000 0.948 291 F CB 1.479 40.684 39.000 0.340 0.000 1.154 291 F HN -0.196 nan 8.300 nan 0.000 0.439 292 T N 0.500 115.238 114.554 0.307 0.000 2.828 292 T HA 0.208 4.515 4.350 -0.072 0.000 0.290 292 T C -1.898 172.979 174.700 0.296 0.000 1.019 292 T CA -1.657 60.595 62.100 0.254 0.000 1.031 292 T CB 1.257 70.249 68.868 0.208 0.000 1.001 292 T HN 0.255 nan 8.240 nan 0.000 0.531 293 P HA -0.120 nan 4.420 nan 0.000 0.216 293 P C 1.240 178.672 177.300 0.220 0.000 1.154 293 P CA 1.109 64.326 63.100 0.196 0.000 0.865 293 P CB -0.170 31.618 31.700 0.148 0.000 0.789 294 F N 0.674 120.692 119.950 0.114 0.000 2.134 294 F HA -0.209 4.271 4.527 -0.077 0.000 0.299 294 F C 1.809 177.695 175.800 0.144 0.000 1.097 294 F CA 1.535 59.604 58.000 0.115 0.000 1.264 294 F CB -0.310 38.759 39.000 0.115 0.000 1.001 294 F HN -0.154 nan 8.300 nan 0.000 0.479 295 D N -0.078 120.596 120.400 0.458 0.000 2.117 295 D HA -0.162 4.435 4.640 -0.072 0.000 0.197 295 D C 2.508 179.003 176.300 0.324 0.000 0.987 295 D CA 1.500 55.731 54.000 0.384 0.000 0.829 295 D CB -0.690 40.365 40.800 0.424 0.000 0.961 295 D HN 0.205 nan 8.370 nan 0.000 0.460 296 V N 0.966 121.073 119.914 0.321 0.000 2.255 296 V HA -0.231 3.846 4.120 -0.072 0.000 0.247 296 V C 2.743 178.921 176.094 0.141 0.000 1.051 296 V CA 1.195 63.650 62.300 0.258 0.000 1.018 296 V CB -0.642 31.251 31.823 0.117 0.000 0.641 296 V HN 0.051 nan 8.190 nan 0.000 0.445 297 V N 0.287 120.234 119.914 0.054 0.000 2.380 297 V HA -0.333 3.744 4.120 -0.072 0.000 0.251 297 V C 2.566 178.640 176.094 -0.034 0.000 1.063 297 V CA 2.589 64.869 62.300 -0.034 0.000 1.055 297 V CB -0.893 30.857 31.823 -0.121 0.000 0.657 297 V HN 0.578 nan 8.190 nan 0.000 0.455 298 R N -0.001 120.496 120.500 -0.005 0.000 2.070 298 R HA -0.220 4.077 4.340 -0.072 0.000 0.232 298 R C 2.432 178.764 176.300 0.053 0.000 1.138 298 R CA 2.225 58.339 56.100 0.023 0.000 0.936 298 R CB -0.378 29.990 30.300 0.114 0.000 0.839 298 R HN 0.573 nan 8.270 nan 0.000 0.429 299 Q N -0.150 119.706 119.800 0.094 0.000 2.245 299 Q HA -0.003 4.294 4.340 -0.072 0.000 0.201 299 Q C 0.185 176.261 176.000 0.126 0.000 0.955 299 Q CA 0.591 56.440 55.803 0.076 0.000 0.870 299 Q CB 0.261 28.989 28.738 -0.017 0.000 0.945 299 Q HN 0.420 nan 8.270 nan 0.000 0.461 300 C N 0.000 119.396 119.300 0.160 0.000 2.653 300 C HA 0.000 4.417 4.460 -0.072 0.000 0.325 300 C CA 0.000 59.072 59.018 0.090 0.000 1.963 300 C CB 0.000 27.764 27.740 0.039 0.000 2.134 300 C HN 0.000 nan 8.230 nan 0.000 0.568