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 1rvf_1_2 DATA FIRST_RESID 8 DATA SEQUENCE GYSDRVQQIT LGNSTITTQE AANAVVCYAE WPEYLPDVDA SDVNKTSKPD DATA SEQUENCE TSVCRFYTLD SKTWTTGSKG WCWKLPDALK DMGVFGQNMF FHSLGRSGYT DATA SEQUENCE VHVQCNATKF HSGCLLVVVI PEHQLASHEG GNVSVKYTFT HPGERGIDLS DATA SEQUENCE SANEVGGPVK DVLYNMNGTL LGNLLIFPHQ FINLRTNNTA TIVIPYINSV DATA SEQUENCE PIDSMTRHNN VSLMVIPIAP LTVPTGATPS LPITVTIAPM CTEFSGIRSK DATA SEQUENCE SIVPQ 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.901 174.900 0.002 0.000 0.946 8 G CA 0.000 44.997 45.100 -0.172 0.000 0.502 9 Y N 1.187 121.488 120.300 0.002 0.000 2.304 9 Y HA 0.758 5.308 4.550 -0.000 0.000 0.327 9 Y C 0.753 176.657 175.900 0.005 0.000 1.209 9 Y CA -1.931 56.171 58.100 0.004 0.000 1.299 9 Y CB 1.318 39.779 38.460 0.003 0.000 1.249 9 Y HN 0.105 nan 8.280 nan 0.000 0.519 10 S N 0.298 116.092 115.700 0.158 0.000 2.548 10 S HA 0.324 4.794 4.470 -0.000 0.000 0.286 10 S C 0.101 174.747 174.600 0.078 0.000 1.098 10 S CA -0.892 57.361 58.200 0.088 0.000 0.930 10 S CB 1.006 64.243 63.200 0.061 0.000 1.070 10 S HN 0.634 nan 8.310 nan 0.000 0.480 11 D N 2.029 122.466 120.400 0.061 0.000 2.389 11 D HA -0.056 4.584 4.640 -0.000 0.000 0.221 11 D C 0.894 177.226 176.300 0.052 0.000 0.974 11 D CA 0.505 54.538 54.000 0.055 0.000 0.923 11 D CB 0.008 40.835 40.800 0.045 0.000 0.892 11 D HN 0.385 nan 8.370 nan 0.000 0.518 12 R N 0.642 121.173 120.500 0.050 0.000 2.423 12 R HA 0.127 4.467 4.340 -0.000 0.000 0.248 12 R C -0.295 176.033 176.300 0.046 0.000 1.019 12 R CA 0.035 56.162 56.100 0.045 0.000 1.119 12 R CB 0.335 30.659 30.300 0.039 0.000 1.176 12 R HN 0.016 nan 8.270 nan 0.000 0.526 13 V N -1.146 118.797 119.914 0.049 0.000 2.857 13 V HA 0.264 4.384 4.120 -0.000 0.000 0.267 13 V C -0.898 175.213 176.094 0.028 0.000 1.193 13 V CA -1.018 61.304 62.300 0.037 0.000 0.933 13 V CB 1.265 33.110 31.823 0.036 0.000 1.073 13 V HN 0.052 nan 8.190 nan 0.000 0.479 14 Q N 2.586 122.400 119.800 0.023 0.000 2.421 14 Q HA 0.741 5.080 4.340 -0.000 0.000 0.280 14 Q C -1.034 174.960 176.000 -0.009 0.000 1.085 14 Q CA -0.683 55.129 55.803 0.015 0.000 0.807 14 Q CB 3.454 32.217 28.738 0.042 0.000 1.405 14 Q HN 0.879 nan 8.270 nan 0.000 0.419 15 Q N 1.638 121.430 119.800 -0.014 0.000 2.399 15 Q HA 0.759 5.099 4.340 -0.000 0.000 0.276 15 Q C -1.587 174.417 176.000 0.007 0.000 1.098 15 Q CA -0.690 55.100 55.803 -0.021 0.000 0.827 15 Q CB 1.535 30.256 28.738 -0.030 0.000 1.386 15 Q HN 0.671 nan 8.270 nan 0.000 0.443 16 I N 2.100 122.686 120.570 0.026 0.000 2.560 16 I HA 0.242 4.412 4.170 -0.000 0.000 0.283 16 I C -1.132 175.028 176.117 0.071 0.000 1.115 16 I CA -0.368 60.970 61.300 0.064 0.000 1.066 16 I CB 2.426 40.502 38.000 0.127 0.000 1.221 16 I HN 0.561 nan 8.210 nan 0.000 0.450 17 T N 6.534 121.100 114.554 0.019 0.000 2.767 17 T HA 0.647 4.997 4.350 -0.000 0.000 0.284 17 T C -0.514 174.152 174.700 -0.057 0.000 0.973 17 T CA -0.368 61.732 62.100 0.000 0.000 0.996 17 T CB 1.095 69.961 68.868 -0.004 0.000 0.927 17 T HN 0.071 nan 8.240 nan 0.000 0.456 18 L N 2.235 123.392 121.223 -0.109 0.000 2.341 18 L HA 0.662 5.001 4.340 -0.000 0.000 0.267 18 L C 1.500 178.300 176.870 -0.116 0.000 1.009 18 L CA 0.254 54.984 54.840 -0.184 0.000 0.819 18 L CB 0.987 42.781 42.059 -0.440 0.000 1.323 18 L HN 0.813 nan 8.230 nan 0.000 0.425 19 G N 2.971 111.713 108.800 -0.096 0.000 2.767 19 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.360 19 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.360 19 G C 0.297 175.177 174.900 -0.033 0.000 1.050 19 G CA 1.359 46.426 45.100 -0.055 0.000 0.914 19 G HN 1.038 nan 8.290 nan 0.000 0.805 20 N N -1.337 117.347 118.700 -0.028 0.000 2.726 20 N HA 0.513 5.253 4.740 -0.000 0.000 0.253 20 N C -0.762 174.756 175.510 0.012 0.000 1.530 20 N CA 0.351 53.399 53.050 -0.004 0.000 0.772 20 N CB 1.485 39.975 38.487 0.005 0.000 1.220 20 N HN 0.990 nan 8.380 nan 0.000 0.508 21 S N -0.801 114.917 115.700 0.031 0.000 2.606 21 S HA 0.576 5.046 4.470 -0.000 0.000 0.290 21 S C -1.025 173.661 174.600 0.143 0.000 1.103 21 S CA -0.757 57.497 58.200 0.089 0.000 0.870 21 S CB 1.322 64.612 63.200 0.150 0.000 1.077 21 S HN 0.234 nan 8.310 nan 0.000 0.448 22 T N 1.634 116.255 114.554 0.112 0.000 2.831 22 T HA 0.819 5.169 4.350 -0.000 0.000 0.287 22 T C -0.871 173.838 174.700 0.015 0.000 1.070 22 T CA -0.869 61.288 62.100 0.095 0.000 1.010 22 T CB 1.282 70.165 68.868 0.025 0.000 1.264 22 T HN 0.789 nan 8.240 nan 0.000 0.532 23 I N 1.908 122.453 120.570 -0.041 0.000 2.622 23 I HA 0.251 4.421 4.170 -0.000 0.000 0.283 23 I C 0.064 176.068 176.117 -0.189 0.000 1.202 23 I CA -0.568 60.606 61.300 -0.210 0.000 1.075 23 I CB 2.015 39.740 38.000 -0.458 0.000 1.274 23 I HN 0.868 nan 8.210 nan 0.000 0.450 24 T N 1.011 115.485 114.554 -0.133 0.000 2.847 24 T HA 0.690 5.040 4.350 -0.000 0.000 0.279 24 T C -0.076 174.583 174.700 -0.069 0.000 0.984 24 T CA -0.621 61.430 62.100 -0.082 0.000 0.988 24 T CB 2.040 70.882 68.868 -0.044 0.000 1.040 24 T HN 0.566 nan 8.240 nan 0.000 0.528 25 T N 0.616 115.165 114.554 -0.008 0.000 4.391 25 T HA 0.169 4.518 4.350 -0.000 0.000 0.384 25 T C -0.916 173.812 174.700 0.046 0.000 1.000 25 T CA -0.563 61.571 62.100 0.057 0.000 1.038 25 T CB 0.811 69.783 68.868 0.173 0.000 1.175 25 T HN 0.695 nan 8.240 nan 0.000 0.466 26 Q N 2.759 122.581 119.800 0.037 0.000 2.620 26 Q HA 0.267 4.607 4.340 -0.000 0.000 0.333 26 Q C 0.312 176.333 176.000 0.036 0.000 1.017 26 Q CA -0.110 55.712 55.803 0.031 0.000 0.962 26 Q CB 0.555 29.305 28.738 0.021 0.000 1.297 26 Q HN 0.577 nan 8.270 nan 0.000 0.419 27 E N 0.164 120.392 120.200 0.047 0.000 3.470 27 E HA 0.347 4.697 4.350 -0.000 0.000 0.220 27 E C -0.726 175.903 176.600 0.048 0.000 1.260 27 E CA 0.616 57.042 56.400 0.043 0.000 1.240 27 E CB -0.272 29.452 29.700 0.040 0.000 2.780 27 E HN 0.209 nan 8.360 nan 0.000 0.573 28 A N 0.344 123.197 122.820 0.056 0.000 2.689 28 A HA 0.107 4.426 4.320 -0.000 0.000 0.310 28 A C 0.319 177.929 177.584 0.042 0.000 1.963 28 A CA 1.105 53.174 52.037 0.054 0.000 2.180 28 A CB -0.679 18.369 19.000 0.081 0.000 1.291 28 A HN 0.748 nan 8.150 nan 0.000 0.558 29 A N 3.219 126.058 122.820 0.032 0.000 3.079 29 A HA 0.563 4.883 4.320 -0.000 0.000 0.315 29 A C 0.554 178.148 177.584 0.016 0.000 1.334 29 A CA 0.669 52.720 52.037 0.024 0.000 1.048 29 A CB -0.893 18.119 19.000 0.020 0.000 1.156 29 A HN 1.912 nan 8.150 nan 0.000 0.523 30 N N -0.418 118.300 118.700 0.030 0.000 6.461 30 N HA -0.154 4.585 4.740 -0.000 0.000 0.395 30 N C 0.006 175.537 175.510 0.034 0.000 0.932 30 N CA 0.640 53.712 53.050 0.035 0.000 1.356 30 N CB -0.339 38.163 38.487 0.025 0.000 0.799 30 N HN 1.144 nan 8.380 nan 0.000 0.402 31 A N -0.356 122.490 122.820 0.043 0.000 2.430 31 A HA 0.729 5.049 4.320 -0.000 0.000 0.300 31 A C -0.880 176.717 177.584 0.022 0.000 1.124 31 A CA -0.422 51.640 52.037 0.042 0.000 0.766 31 A CB 2.050 21.101 19.000 0.085 0.000 1.328 31 A HN 0.439 nan 8.150 nan 0.000 0.424 32 V N 0.765 120.675 119.914 -0.007 0.000 2.581 32 V HA 0.581 4.701 4.120 -0.000 0.000 0.303 32 V C -0.910 175.166 176.094 -0.030 0.000 1.041 32 V CA -0.327 61.954 62.300 -0.032 0.000 0.907 32 V CB 1.890 33.661 31.823 -0.086 0.000 0.994 32 V HN 0.693 nan 8.190 nan 0.000 0.442 33 V N 5.371 125.275 119.914 -0.016 0.000 2.305 33 V HA 0.224 4.344 4.120 -0.000 0.000 0.275 33 V C 0.067 176.128 176.094 -0.054 0.000 1.020 33 V CA -0.871 61.412 62.300 -0.028 0.000 0.811 33 V CB 1.028 32.915 31.823 0.107 0.000 1.031 33 V HN 1.081 nan 8.190 nan 0.000 0.439 34 C N 3.700 122.934 119.300 -0.111 0.000 2.611 34 C HA 0.259 4.719 4.460 -0.000 0.000 0.416 34 C C 1.007 175.942 174.990 -0.092 0.000 1.366 34 C CA -0.429 58.441 59.018 -0.246 0.000 1.761 34 C CB -1.667 25.945 27.740 -0.213 0.000 2.619 34 C HN 0.924 nan 8.230 nan 0.000 0.606 35 Y N 0.691 121.020 120.300 0.048 0.000 4.705 35 Y HA -0.304 4.246 4.550 -0.000 0.000 0.226 35 Y C 1.728 177.663 175.900 0.057 0.000 1.039 35 Y CA 1.764 59.895 58.100 0.050 0.000 1.968 35 Y CB -1.999 36.490 38.460 0.048 0.000 1.614 35 Y HN 1.870 nan 8.280 nan 0.000 0.619 36 A N -2.255 120.641 122.820 0.127 0.000 3.420 36 A HA -0.315 4.005 4.320 -0.000 0.000 0.269 36 A C 0.693 178.382 177.584 0.175 0.000 1.122 36 A CA 1.498 53.615 52.037 0.134 0.000 1.023 36 A CB -1.093 17.978 19.000 0.119 0.000 1.099 36 A HN 0.419 nan 8.150 nan 0.000 0.860 37 E N -0.926 119.380 120.200 0.177 0.000 2.374 37 E HA 0.297 4.647 4.350 -0.000 0.000 0.260 37 E C -0.040 176.685 176.600 0.207 0.000 1.101 37 E CA -0.331 56.175 56.400 0.177 0.000 0.907 37 E CB 0.498 30.283 29.700 0.142 0.000 1.014 37 E HN 0.528 nan 8.360 nan 0.000 0.427 38 W N 3.187 124.517 121.300 0.050 0.000 2.573 38 W HA 0.298 4.958 4.660 -0.000 0.000 0.326 38 W C -2.328 174.213 176.519 0.037 0.000 1.049 38 W CA -2.167 55.201 57.345 0.038 0.000 1.220 38 W CB 1.503 30.979 29.460 0.027 0.000 1.373 38 W HN 0.258 nan 8.180 nan 0.000 0.507 39 P HA 0.045 nan 4.420 nan 0.000 0.268 39 P C -1.191 176.186 177.300 0.128 0.000 1.205 39 P CA 0.785 63.832 63.100 -0.088 0.000 0.771 39 P CB 1.073 32.613 31.700 -0.268 0.000 0.858 40 E N 0.611 120.871 120.200 0.099 0.000 2.415 40 E HA 0.465 4.815 4.350 -0.000 0.000 0.271 40 E C -1.208 175.474 176.600 0.135 0.000 1.094 40 E CA -0.773 55.754 56.400 0.212 0.000 0.881 40 E CB 0.228 30.054 29.700 0.210 0.000 1.581 40 E HN 0.135 nan 8.360 nan 0.000 0.460 41 Y N -0.024 120.252 120.300 -0.039 0.000 2.374 41 Y HA 0.399 4.949 4.550 -0.000 0.000 0.322 41 Y C 0.126 175.980 175.900 -0.076 0.000 1.275 41 Y CA -1.237 56.817 58.100 -0.077 0.000 1.307 41 Y CB 0.604 39.021 38.460 -0.071 0.000 1.282 41 Y HN 0.444 nan 8.280 nan 0.000 0.509 42 L N 5.927 127.177 121.223 0.045 0.000 2.485 42 L HA 0.291 4.631 4.340 -0.000 0.000 0.279 42 L C -2.374 174.507 176.870 0.018 0.000 1.124 42 L CA -2.094 52.734 54.840 -0.020 0.000 0.888 42 L CB -0.883 41.127 42.059 -0.081 0.000 1.217 42 L HN 0.367 nan 8.230 nan 0.000 0.464 43 P HA 0.130 nan 4.420 nan 0.000 0.269 43 P C 0.025 177.325 177.300 0.001 0.000 1.209 43 P CA -0.244 62.863 63.100 0.012 0.000 0.776 43 P CB 0.807 32.515 31.700 0.014 0.000 0.876 44 D N 0.778 121.177 120.400 -0.000 0.000 2.077 44 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 44 D C 1.915 178.214 176.300 -0.003 0.000 0.989 44 D CA 1.440 55.438 54.000 -0.004 0.000 0.831 44 D CB -0.904 39.893 40.800 -0.005 0.000 0.979 44 D HN 0.204 nan 8.370 nan 0.000 0.449 45 V N 1.215 121.129 119.914 -0.001 0.000 2.313 45 V HA -0.342 3.778 4.120 -0.000 0.000 0.261 45 V C 1.185 177.280 176.094 0.001 0.000 1.096 45 V CA 2.666 64.967 62.300 0.001 0.000 1.090 45 V CB -0.430 31.395 31.823 0.003 0.000 0.683 45 V HN 0.054 nan 8.190 nan 0.000 0.452 46 D N 0.517 120.917 120.400 0.000 0.000 2.289 46 D HA 0.287 4.927 4.640 -0.000 0.000 0.207 46 D C 1.176 177.472 176.300 -0.007 0.000 0.966 46 D CA 0.938 54.937 54.000 -0.001 0.000 0.868 46 D CB -0.309 40.490 40.800 -0.003 0.000 0.943 46 D HN 0.819 nan 8.370 nan 0.000 0.514 47 A N -0.338 122.475 122.820 -0.011 0.000 2.409 47 A HA 0.386 4.706 4.320 -0.000 0.000 0.246 47 A C 1.329 178.908 177.584 -0.008 0.000 1.099 47 A CA 0.243 52.270 52.037 -0.017 0.000 0.789 47 A CB 0.844 19.834 19.000 -0.016 0.000 1.053 47 A HN 0.090 nan 8.150 nan 0.000 0.503 48 S N -1.475 114.220 115.700 -0.009 0.000 4.198 48 S HA 0.098 4.568 4.470 -0.000 0.000 0.202 48 S C 0.266 174.866 174.600 0.001 0.000 1.124 48 S CA 0.441 58.641 58.200 0.000 0.000 1.050 48 S CB -0.678 62.526 63.200 0.006 0.000 1.401 48 S HN 1.036 nan 8.310 nan 0.000 0.589 49 D N 1.971 122.371 120.400 -0.000 0.000 2.648 49 D HA -0.016 4.624 4.640 -0.000 0.000 0.229 49 D C 1.205 177.504 176.300 -0.001 0.000 1.119 49 D CA 0.672 54.673 54.000 0.003 0.000 0.850 49 D CB 0.896 41.697 40.800 0.001 0.000 1.169 49 D HN 0.149 nan 8.370 nan 0.000 0.489 50 V N 1.476 121.391 119.914 0.003 0.000 3.129 50 V HA -0.004 4.116 4.120 -0.000 0.000 0.259 50 V C 1.119 177.212 176.094 -0.001 0.000 1.116 50 V CA 0.202 62.502 62.300 0.001 0.000 1.127 50 V CB -1.098 30.728 31.823 0.004 0.000 0.742 50 V HN 0.548 nan 8.190 nan 0.000 0.474 51 N N 2.061 120.760 118.700 -0.001 0.000 2.453 51 N HA 0.112 4.852 4.740 -0.000 0.000 0.253 51 N C 0.010 175.513 175.510 -0.012 0.000 1.252 51 N CA 0.065 53.112 53.050 -0.004 0.000 0.917 51 N CB 0.832 39.318 38.487 -0.003 0.000 1.117 51 N HN 0.336 nan 8.380 nan 0.000 0.442 52 K N 1.052 121.445 120.400 -0.012 0.000 2.316 52 K HA 0.071 4.390 4.320 -0.000 0.000 0.289 52 K C -0.059 176.525 176.600 -0.027 0.000 1.070 52 K CA -0.437 55.841 56.287 -0.015 0.000 0.928 52 K CB 0.188 32.681 32.500 -0.011 0.000 1.039 52 K HN 0.479 nan 8.250 nan 0.000 0.480 53 T N 0.861 115.395 114.554 -0.032 0.000 2.860 53 T HA 0.145 4.495 4.350 -0.000 0.000 0.299 53 T C 0.239 174.909 174.700 -0.050 0.000 1.045 53 T CA -0.891 61.176 62.100 -0.054 0.000 1.071 53 T CB 1.324 70.158 68.868 -0.057 0.000 0.985 53 T HN 0.477 nan 8.240 nan 0.000 0.537 54 S N 0.329 115.981 115.700 -0.080 0.000 2.503 54 S HA 0.567 5.037 4.470 -0.000 0.000 0.301 54 S C -1.123 173.416 174.600 -0.101 0.000 1.087 54 S CA -1.032 57.136 58.200 -0.053 0.000 1.042 54 S CB 0.663 63.846 63.200 -0.028 0.000 1.043 54 S HN 0.732 nan 8.310 nan 0.000 0.489 55 K N 3.835 124.208 120.400 -0.046 0.000 2.814 55 K HA 0.323 4.643 4.320 -0.000 0.000 0.205 55 K C -2.463 174.134 176.600 -0.005 0.000 1.093 55 K CA -1.397 54.853 56.287 -0.061 0.000 1.035 55 K CB 1.306 33.871 32.500 0.107 0.000 1.220 55 K HN 0.372 nan 8.250 nan 0.000 0.576 56 P HA -0.123 nan 4.420 nan 0.000 0.261 56 P C 0.204 177.540 177.300 0.060 0.000 1.297 56 P CA 0.445 63.584 63.100 0.064 0.000 0.757 56 P CB 0.114 31.894 31.700 0.134 0.000 1.149 57 D N 1.012 121.438 120.400 0.044 0.000 3.623 57 D HA -0.305 4.335 4.640 -0.000 0.000 0.520 57 D C 1.469 177.797 176.300 0.047 0.000 0.559 57 D CA 3.189 57.222 54.000 0.054 0.000 1.194 57 D CB -1.258 39.574 40.800 0.053 0.000 0.265 57 D HN 0.284 nan 8.370 nan 0.000 0.226 58 T N -2.705 111.872 114.554 0.038 0.000 3.077 58 T HA 0.017 4.367 4.350 -0.000 0.000 0.269 58 T C 1.754 176.482 174.700 0.046 0.000 1.146 58 T CA 1.726 63.841 62.100 0.024 0.000 1.091 58 T CB -0.237 68.642 68.868 0.018 0.000 0.892 58 T HN 0.126 nan 8.240 nan 0.000 0.533 59 S N -0.005 115.746 115.700 0.086 0.000 2.548 59 S HA 0.266 4.736 4.470 -0.000 0.000 0.215 59 S C 1.632 176.364 174.600 0.219 0.000 0.976 59 S CA 0.376 58.656 58.200 0.134 0.000 0.908 59 S CB 0.442 63.728 63.200 0.143 0.000 0.781 59 S HN 0.720 nan 8.310 nan 0.000 0.519 60 V N -4.122 115.918 119.914 0.210 0.000 3.213 60 V HA 0.303 4.423 4.120 -0.000 0.000 0.260 60 V C 0.359 176.595 176.094 0.237 0.000 1.663 60 V CA -0.158 62.368 62.300 0.376 0.000 1.026 60 V CB -0.283 31.833 31.823 0.488 0.000 0.874 60 V HN 0.281 nan 8.190 nan 0.000 0.410 61 C N 4.028 123.381 119.300 0.088 0.000 2.882 61 C HA 0.640 5.100 4.460 -0.000 0.000 0.492 61 C C 1.064 175.976 174.990 -0.129 0.000 1.279 61 C CA -0.051 58.961 59.018 -0.011 0.000 1.551 61 C CB -2.588 25.148 27.740 -0.008 0.000 2.037 61 C HN 0.759 nan 8.230 nan 0.000 0.625 62 R N -1.123 119.245 120.500 -0.220 0.000 3.150 62 R HA 0.643 4.983 4.340 -0.000 0.000 0.236 62 R C -1.311 174.680 176.300 -0.514 0.000 1.469 62 R CA -0.681 55.210 56.100 -0.348 0.000 1.045 62 R CB 0.521 30.657 30.300 -0.273 0.000 1.481 62 R HN 0.009 nan 8.270 nan 0.000 0.506 63 F N 1.794 121.491 119.950 -0.423 0.000 2.325 63 F HA 0.419 4.946 4.527 -0.000 0.000 0.369 63 F C -1.091 174.502 175.800 -0.345 0.000 1.095 63 F CA -1.266 56.535 58.000 -0.331 0.000 1.082 63 F CB 0.502 39.398 39.000 -0.174 0.000 1.289 63 F HN 0.314 nan 8.300 nan 0.000 0.462 64 Y N 1.228 121.670 120.300 0.237 0.000 2.310 64 Y HA 0.381 4.931 4.550 -0.000 0.000 0.326 64 Y C 0.882 176.773 175.900 -0.014 0.000 1.151 64 Y CA -0.788 57.350 58.100 0.063 0.000 1.195 64 Y CB 1.161 39.614 38.460 -0.012 0.000 1.210 64 Y HN 0.245 nan 8.280 nan 0.000 0.483 65 T N 5.260 119.883 114.554 0.114 0.000 2.893 65 T HA 0.308 4.658 4.350 -0.000 0.000 0.324 65 T C 0.424 175.096 174.700 -0.047 0.000 1.082 65 T CA -0.481 61.602 62.100 -0.029 0.000 0.983 65 T CB -0.016 68.821 68.868 -0.051 0.000 1.005 65 T HN 0.312 nan 8.240 nan 0.000 0.475 66 L N 2.684 123.834 121.223 -0.122 0.000 2.238 66 L HA 0.343 4.683 4.340 -0.000 0.000 0.163 66 L C 0.794 177.607 176.870 -0.094 0.000 0.795 66 L CA 0.911 55.666 54.840 -0.143 0.000 1.402 66 L CB 0.104 41.963 42.059 -0.333 0.000 1.595 66 L HN 0.623 nan 8.230 nan 0.000 0.431 67 D N -2.731 117.629 120.400 -0.067 0.000 2.661 67 D HA 0.275 4.914 4.640 -0.000 0.000 0.228 67 D C -1.168 175.127 176.300 -0.008 0.000 1.210 67 D CA -0.413 53.573 54.000 -0.023 0.000 0.826 67 D CB 1.501 42.315 40.800 0.024 0.000 1.542 67 D HN 0.277 nan 8.370 nan 0.000 0.447 68 S N 2.314 117.992 115.700 -0.037 0.000 2.714 68 S HA 0.057 4.527 4.470 -0.000 0.000 0.318 68 S C 0.107 174.674 174.600 -0.055 0.000 1.219 68 S CA 0.151 58.319 58.200 -0.054 0.000 1.175 68 S CB -0.037 63.140 63.200 -0.039 0.000 0.961 68 S HN 0.260 nan 8.310 nan 0.000 0.518 69 K N 2.388 122.707 120.400 -0.136 0.000 2.118 69 K HA 0.359 4.679 4.320 -0.000 0.000 0.264 69 K C -0.296 176.176 176.600 -0.214 0.000 1.000 69 K CA -0.259 55.861 56.287 -0.279 0.000 0.929 69 K CB 0.754 32.778 32.500 -0.793 0.000 1.021 69 K HN 0.415 nan 8.250 nan 0.000 0.463 70 T N 2.114 116.632 114.554 -0.060 0.000 2.809 70 T HA 0.147 4.497 4.350 -0.000 0.000 0.296 70 T C -1.192 173.698 174.700 0.316 0.000 1.015 70 T CA -0.678 61.478 62.100 0.093 0.000 0.954 70 T CB 0.170 69.098 68.868 0.099 0.000 0.950 70 T HN 0.468 nan 8.240 nan 0.000 0.450 71 W N 5.250 126.614 121.300 0.106 0.000 2.303 71 W HA 0.495 5.154 4.660 -0.000 0.000 0.318 71 W C 0.162 176.798 176.519 0.195 0.000 1.362 71 W CA -0.437 57.083 57.345 0.291 0.000 1.234 71 W CB 0.030 29.618 29.460 0.213 0.000 1.248 71 W HN 0.781 nan 8.180 nan 0.000 0.546 72 T N 1.272 116.171 114.554 0.576 0.000 2.841 72 T HA 0.211 4.561 4.350 -0.000 0.000 0.296 72 T C 0.656 175.496 174.700 0.233 0.000 1.166 72 T CA -0.028 62.200 62.100 0.214 0.000 1.007 72 T CB 1.396 70.370 68.868 0.177 0.000 1.253 72 T HN 0.446 nan 8.240 nan 0.000 0.511 73 T N -0.778 113.830 114.554 0.090 0.000 3.228 73 T HA 0.195 4.545 4.350 -0.000 0.000 0.261 73 T C 1.475 176.230 174.700 0.093 0.000 1.171 73 T CA 1.531 63.683 62.100 0.088 0.000 1.056 73 T CB -1.123 67.761 68.868 0.028 0.000 0.938 73 T HN 0.851 nan 8.240 nan 0.000 0.539 74 G N 0.080 108.947 108.800 0.111 0.000 2.763 74 G HA2 0.225 4.185 3.960 -0.000 0.000 0.205 74 G HA3 0.225 4.185 3.960 -0.000 0.000 0.205 74 G C 0.529 175.461 174.900 0.053 0.000 1.137 74 G CA -0.135 45.007 45.100 0.071 0.000 0.839 74 G HN 0.486 nan 8.290 nan 0.000 0.596 75 S N 0.037 115.800 115.700 0.105 0.000 2.554 75 S HA 0.097 4.567 4.470 -0.000 0.000 0.290 75 S C 1.263 175.763 174.600 -0.167 0.000 1.309 75 S CA 0.462 58.650 58.200 -0.020 0.000 1.047 75 S CB 1.366 64.674 63.200 0.179 0.000 0.828 75 S HN 0.464 nan 8.310 nan 0.000 0.509 76 K N 1.436 121.602 120.400 -0.389 0.000 2.329 76 K HA 0.377 4.697 4.320 -0.000 0.000 0.198 76 K C 0.647 176.922 176.600 -0.543 0.000 1.085 76 K CA 0.694 56.766 56.287 -0.359 0.000 0.961 76 K CB 0.306 32.639 32.500 -0.278 0.000 0.971 76 K HN 0.787 nan 8.250 nan 0.000 0.502 77 G N -0.962 107.237 108.800 -1.002 0.000 2.324 77 G HA2 0.247 4.207 3.960 -0.000 0.000 0.293 77 G HA3 0.247 4.207 3.960 -0.000 0.000 0.293 77 G C -2.046 172.039 174.900 -1.359 0.000 1.297 77 G CA -0.875 43.597 45.100 -1.047 0.000 0.853 77 G HN 0.081 nan 8.290 nan 0.000 0.535 78 W N -1.078 120.109 121.300 -0.189 0.000 3.275 78 W HA 0.521 5.181 4.660 -0.000 0.000 0.306 78 W C -0.230 176.085 176.519 -0.340 0.000 1.259 78 W CA -0.856 56.283 57.345 -0.343 0.000 1.194 78 W CB 1.311 30.448 29.460 -0.538 0.000 1.375 78 W HN 1.084 nan 8.180 nan 0.000 0.564 79 C N 0.906 120.069 119.300 -0.228 0.000 3.044 79 C HA 0.913 5.372 4.460 -0.000 0.000 0.315 79 C C -1.524 173.281 174.990 -0.310 0.000 1.320 79 C CA -0.340 58.610 59.018 -0.113 0.000 1.582 79 C CB 2.197 29.921 27.740 -0.027 0.000 2.039 79 C HN 0.756 nan 8.230 nan 0.000 0.466 80 W N 2.906 124.218 121.300 0.020 0.000 2.822 80 W HA 0.317 4.977 4.660 -0.000 0.000 0.317 80 W C -0.495 175.991 176.519 -0.055 0.000 1.033 80 W CA -0.464 56.869 57.345 -0.021 0.000 1.252 80 W CB 1.443 30.872 29.460 -0.051 0.000 1.186 80 W HN 0.796 nan 8.180 nan 0.000 0.383 81 K N 1.291 121.759 120.400 0.115 0.000 2.336 81 K HA 0.127 4.447 4.320 -0.000 0.000 0.262 81 K C 0.917 177.501 176.600 -0.026 0.000 0.992 81 K CA 0.380 56.680 56.287 0.022 0.000 0.927 81 K CB 1.094 33.571 32.500 -0.039 0.000 0.956 81 K HN 0.443 nan 8.250 nan 0.000 0.495 82 L N 2.810 123.971 121.223 -0.104 0.000 2.433 82 L HA 0.116 4.456 4.340 -0.000 0.000 0.200 82 L C -1.277 175.426 176.870 -0.279 0.000 1.059 82 L CA -0.155 54.536 54.840 -0.248 0.000 0.835 82 L CB -0.080 41.765 42.059 -0.357 0.000 1.076 82 L HN 0.604 nan 8.230 nan 0.000 0.481 83 P HA -0.181 nan 4.420 nan 0.000 0.223 83 P C 0.591 177.870 177.300 -0.034 0.000 1.144 83 P CA 1.479 64.586 63.100 0.011 0.000 0.783 83 P CB -0.058 31.658 31.700 0.027 0.000 0.771 84 D N 0.156 120.486 120.400 -0.117 0.000 2.355 84 D HA -0.051 4.588 4.640 -0.000 0.000 0.233 84 D C 1.897 178.153 176.300 -0.074 0.000 0.997 84 D CA 1.145 55.085 54.000 -0.099 0.000 0.920 84 D CB -0.803 39.900 40.800 -0.161 0.000 1.063 84 D HN -0.027 nan 8.370 nan 0.000 0.465 85 A N 0.710 123.488 122.820 -0.070 0.000 2.067 85 A HA -0.221 4.099 4.320 -0.000 0.000 0.226 85 A C 2.458 179.977 177.584 -0.107 0.000 1.246 85 A CA 2.165 54.182 52.037 -0.034 0.000 0.689 85 A CB -1.017 17.943 19.000 -0.067 0.000 0.826 85 A HN 0.477 nan 8.150 nan 0.000 0.497 86 L N -0.995 120.108 121.223 -0.199 0.000 2.664 86 L HA 0.057 4.397 4.340 -0.000 0.000 0.233 86 L C 1.756 178.534 176.870 -0.153 0.000 1.113 86 L CA 0.559 55.224 54.840 -0.291 0.000 0.896 86 L CB -0.042 41.666 42.059 -0.585 0.000 1.163 86 L HN 0.486 nan 8.230 nan 0.000 0.497 87 K N 0.220 120.599 120.400 -0.034 0.000 2.703 87 K HA -0.176 4.144 4.320 -0.000 0.000 0.198 87 K C -0.263 176.406 176.600 0.115 0.000 1.017 87 K CA 1.566 57.876 56.287 0.038 0.000 0.961 87 K CB -0.433 32.074 32.500 0.011 0.000 0.793 87 K HN 0.459 nan 8.250 nan 0.000 0.489 88 D N -0.395 120.025 120.400 0.034 0.000 2.331 88 D HA 0.043 4.683 4.640 -0.000 0.000 0.300 88 D C 0.017 176.293 176.300 -0.039 0.000 1.090 88 D CA -0.417 53.604 54.000 0.035 0.000 0.905 88 D CB -0.042 40.768 40.800 0.017 0.000 1.600 88 D HN -0.008 nan 8.370 nan 0.000 0.511 89 M N 2.638 122.120 119.600 -0.196 0.000 2.734 89 M HA 0.224 4.704 4.480 -0.000 0.000 0.356 89 M C 1.504 177.653 176.300 -0.253 0.000 1.790 89 M CA 0.517 55.555 55.300 -0.438 0.000 1.231 89 M CB -1.329 30.516 32.600 -1.258 0.000 2.102 89 M HN 0.319 nan 8.290 nan 0.000 0.463 90 G N 3.623 112.396 108.800 -0.045 0.000 2.572 90 G HA2 -0.307 3.652 3.960 -0.000 0.000 0.547 90 G HA3 -0.307 3.652 3.960 -0.000 0.000 0.547 90 G C 1.123 176.112 174.900 0.147 0.000 1.354 90 G CA 1.030 46.185 45.100 0.093 0.000 0.935 90 G HN 0.581 nan 8.290 nan 0.000 0.528 91 V N -0.391 119.650 119.914 0.211 0.000 2.313 91 V HA -0.255 3.865 4.120 -0.000 0.000 0.253 91 V C 2.390 178.634 176.094 0.249 0.000 1.070 91 V CA 3.137 65.572 62.300 0.225 0.000 1.057 91 V CB -1.217 30.756 31.823 0.249 0.000 0.653 91 V HN 0.625 nan 8.190 nan 0.000 0.450 92 F N 2.648 122.722 119.950 0.207 0.000 2.025 92 F HA -0.094 4.433 4.527 -0.000 0.000 0.297 92 F C 2.377 178.205 175.800 0.048 0.000 1.132 92 F CA 2.048 60.181 58.000 0.221 0.000 1.191 92 F CB -1.143 37.992 39.000 0.225 0.000 0.963 92 F HN 0.167 nan 8.300 nan 0.000 0.481 93 G N -0.604 108.425 108.800 0.382 0.000 2.568 93 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.220 93 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.220 93 G C 1.248 176.196 174.900 0.080 0.000 1.104 93 G CA 1.174 46.403 45.100 0.214 0.000 0.738 93 G HN 0.494 nan 8.290 nan 0.000 0.574 94 Q N -0.101 119.714 119.800 0.024 0.000 2.525 94 Q HA 0.081 4.421 4.340 -0.000 0.000 0.203 94 Q C 2.058 177.984 176.000 -0.124 0.000 0.947 94 Q CA -0.091 55.727 55.803 0.024 0.000 0.881 94 Q CB -0.713 28.106 28.738 0.135 0.000 1.049 94 Q HN 0.324 nan 8.270 nan 0.000 0.600 95 N N 1.459 120.059 118.700 -0.167 0.000 2.314 95 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 95 N C 1.752 176.691 175.510 -0.951 0.000 1.007 95 N CA 1.582 54.385 53.050 -0.412 0.000 0.883 95 N CB -0.099 38.306 38.487 -0.137 0.000 0.969 95 N HN 0.319 nan 8.380 nan 0.000 0.441 96 M N -1.396 117.696 119.600 -0.847 0.000 2.388 96 M HA 0.002 4.482 4.480 -0.000 0.000 0.265 96 M C 0.769 176.752 176.300 -0.528 0.000 1.088 96 M CA 1.325 56.124 55.300 -0.835 0.000 1.134 96 M CB 0.145 32.331 32.600 -0.691 0.000 1.384 96 M HN -0.145 nan 8.290 nan 0.000 0.447 97 F N -1.199 118.561 119.950 -0.317 0.000 2.731 97 F HA 0.252 4.779 4.527 -0.000 0.000 0.298 97 F C 1.101 176.712 175.800 -0.315 0.000 1.106 97 F CA 0.150 57.985 58.000 -0.274 0.000 1.329 97 F CB 0.154 38.950 39.000 -0.341 0.000 1.100 97 F HN 0.070 nan 8.300 nan 0.000 0.592 98 F N -0.949 118.883 119.950 -0.196 0.000 2.754 98 F HA 0.151 4.678 4.527 -0.000 0.000 0.297 98 F C 0.707 176.277 175.800 -0.384 0.000 1.122 98 F CA 0.126 57.928 58.000 -0.331 0.000 1.400 98 F CB -0.599 38.087 39.000 -0.523 0.000 1.117 98 F HN -0.100 nan 8.300 nan 0.000 0.587 99 H N -2.748 116.389 119.070 0.112 0.000 2.616 99 H HA 0.278 4.834 4.556 -0.000 0.000 0.353 99 H C 1.031 176.391 175.328 0.053 0.000 1.170 99 H CA -0.207 55.874 56.048 0.056 0.000 1.212 99 H CB 1.727 31.474 29.762 -0.025 0.000 1.653 99 H HN -0.251 nan 8.280 nan 0.000 0.537 100 S N 0.875 116.708 115.700 0.221 0.000 2.343 100 S HA -0.016 4.454 4.470 -0.000 0.000 0.212 100 S C 0.305 174.983 174.600 0.131 0.000 1.033 100 S CA 0.969 59.257 58.200 0.146 0.000 1.004 100 S CB -0.099 63.171 63.200 0.117 0.000 0.977 100 S HN 0.410 nan 8.310 nan 0.000 0.427 101 L N -0.535 120.762 121.223 0.122 0.000 2.342 101 L HA 0.940 5.280 4.340 -0.000 0.000 0.271 101 L C 0.202 177.153 176.870 0.136 0.000 1.008 101 L CA -0.951 53.958 54.840 0.115 0.000 0.818 101 L CB 1.855 43.969 42.059 0.091 0.000 1.296 101 L HN 0.267 nan 8.230 nan 0.000 0.427 102 G N 0.804 109.707 108.800 0.172 0.000 3.209 102 G HA2 0.851 4.811 3.960 -0.000 0.000 0.236 102 G HA3 0.851 4.811 3.960 -0.000 0.000 0.236 102 G C -1.549 173.429 174.900 0.131 0.000 1.329 102 G CA -0.982 44.298 45.100 0.300 0.000 1.015 102 G HN 0.763 nan 8.290 nan 0.000 0.571 103 R N -1.122 119.433 120.500 0.091 0.000 4.167 103 R HA 0.468 4.808 4.340 -0.000 0.000 0.253 103 R C -1.962 174.265 176.300 -0.122 0.000 1.057 103 R CA -0.239 55.792 56.100 -0.115 0.000 1.305 103 R CB 0.972 31.021 30.300 -0.419 0.000 1.245 103 R HN 0.784 nan 8.270 nan 0.000 0.550 104 S N 1.405 117.141 115.700 0.060 0.000 2.543 104 S HA 0.689 5.159 4.470 -0.000 0.000 0.274 104 S C -1.099 173.248 174.600 -0.421 0.000 1.149 104 S CA -0.177 57.926 58.200 -0.160 0.000 0.866 104 S CB 1.682 64.879 63.200 -0.005 0.000 1.111 104 S HN 0.741 nan 8.310 nan 0.000 0.457 105 G N 1.640 110.135 108.800 -0.509 0.000 2.417 105 G HA2 0.690 4.650 3.960 -0.000 0.000 0.334 105 G HA3 0.690 4.650 3.960 -0.000 0.000 0.334 105 G C -1.818 172.660 174.900 -0.702 0.000 1.150 105 G CA -0.234 44.525 45.100 -0.569 0.000 0.923 105 G HN 0.462 nan 8.290 nan 0.000 0.485 106 Y N -0.737 119.517 120.300 -0.076 0.000 2.630 106 Y HA 0.744 5.294 4.550 -0.000 0.000 0.337 106 Y C 0.714 176.544 175.900 -0.117 0.000 1.051 106 Y CA -0.925 57.123 58.100 -0.087 0.000 1.121 106 Y CB 2.306 40.724 38.460 -0.070 0.000 1.299 106 Y HN 0.512 nan 8.280 nan 0.000 0.498 107 T N 0.733 115.364 114.554 0.128 0.000 2.901 107 T HA 0.596 4.946 4.350 -0.000 0.000 0.293 107 T C -0.917 173.860 174.700 0.127 0.000 1.084 107 T CA -0.662 61.480 62.100 0.069 0.000 1.008 107 T CB 1.599 70.482 68.868 0.025 0.000 1.170 107 T HN 0.532 nan 8.240 nan 0.000 0.509 108 V N -0.312 119.674 119.914 0.119 0.000 3.845 108 V HA 0.309 4.428 4.120 -0.000 0.000 0.603 108 V C -0.186 175.934 176.094 0.043 0.000 1.846 108 V CA -0.818 61.515 62.300 0.056 0.000 2.544 108 V CB -1.029 30.782 31.823 -0.020 0.000 1.176 108 V HN 1.026 nan 8.190 nan 0.000 0.653 109 H N 0.953 120.025 119.070 0.002 0.000 3.267 109 H HA 0.276 4.832 4.556 -0.000 0.000 0.239 109 H C -0.073 175.182 175.328 -0.123 0.000 0.836 109 H CA 1.145 57.158 56.048 -0.058 0.000 1.388 109 H CB 0.410 30.117 29.762 -0.092 0.000 1.505 109 H HN 0.437 nan 8.280 nan 0.000 0.510 110 V N 5.308 125.046 119.914 -0.293 0.000 2.785 110 V HA 0.260 4.380 4.120 -0.000 0.000 0.300 110 V C -0.004 175.862 176.094 -0.378 0.000 1.062 110 V CA -0.097 62.034 62.300 -0.282 0.000 1.029 110 V CB 1.661 33.380 31.823 -0.173 0.000 1.024 110 V HN 0.923 nan 8.190 nan 0.000 0.477 111 Q N 2.158 121.801 119.800 -0.262 0.000 2.501 111 Q HA 0.725 5.065 4.340 -0.000 0.000 0.288 111 Q C -1.489 174.458 176.000 -0.089 0.000 1.051 111 Q CA -0.507 55.169 55.803 -0.212 0.000 0.788 111 Q CB 2.544 31.171 28.738 -0.185 0.000 1.469 111 Q HN 0.775 nan 8.270 nan 0.000 0.416 112 C N 2.501 121.777 119.300 -0.041 0.000 3.232 112 C HA 0.314 4.774 4.460 -0.000 0.000 0.432 112 C C -2.014 172.990 174.990 0.023 0.000 0.950 112 C CA -0.734 58.303 59.018 0.032 0.000 1.258 112 C CB 0.117 27.945 27.740 0.146 0.000 1.658 112 C HN 0.958 nan 8.230 nan 0.000 0.596 113 N N 4.496 123.190 118.700 -0.010 0.000 2.443 113 N HA 0.919 5.659 4.740 -0.000 0.000 0.293 113 N C -0.085 175.360 175.510 -0.108 0.000 1.159 113 N CA 0.093 53.121 53.050 -0.037 0.000 0.904 113 N CB 2.106 40.573 38.487 -0.033 0.000 1.214 113 N HN 1.258 nan 8.380 nan 0.000 0.513 114 A N -0.352 122.387 122.820 -0.134 0.000 5.139 114 A HA 0.819 5.139 4.320 -0.000 0.000 0.164 114 A C -0.630 176.881 177.584 -0.123 0.000 0.803 114 A CA 0.277 52.135 52.037 -0.297 0.000 1.038 114 A CB 0.241 19.026 19.000 -0.359 0.000 2.123 114 A HN 1.232 nan 8.150 nan 0.000 0.998 115 T N -2.563 111.984 114.554 -0.012 0.000 2.711 115 T HA 0.475 4.825 4.350 -0.000 0.000 0.302 115 T C -0.777 173.977 174.700 0.090 0.000 1.373 115 T CA -0.303 61.861 62.100 0.107 0.000 1.000 115 T CB 0.986 70.008 68.868 0.257 0.000 1.483 115 T HN 0.437 nan 8.240 nan 0.000 0.499 116 K N 0.091 120.468 120.400 -0.039 0.000 2.706 116 K HA 0.284 4.604 4.320 -0.000 0.000 0.217 116 K C -0.376 175.971 176.600 -0.422 0.000 1.019 116 K CA 0.245 56.402 56.287 -0.217 0.000 1.181 116 K CB -0.359 31.949 32.500 -0.320 0.000 0.940 116 K HN 0.414 nan 8.250 nan 0.000 0.491 117 F N -1.652 118.334 119.950 0.059 0.000 2.754 117 F HA 0.155 4.682 4.527 -0.000 0.000 0.316 117 F C 0.594 176.369 175.800 -0.042 0.000 0.959 117 F CA -0.510 57.487 58.000 -0.005 0.000 1.148 117 F CB 0.118 39.094 39.000 -0.040 0.000 0.951 117 F HN -0.021 nan 8.300 nan 0.000 0.625 118 H N 0.335 119.484 119.070 0.132 0.000 2.690 118 H HA 0.465 5.020 4.556 -0.000 0.000 0.365 118 H C 0.106 175.437 175.328 0.005 0.000 1.142 118 H CA 0.232 56.299 56.048 0.031 0.000 1.417 118 H CB 0.691 30.440 29.762 -0.022 0.000 1.446 118 H HN -0.041 nan 8.280 nan 0.000 0.599 119 S N 0.416 116.173 115.700 0.095 0.000 2.638 119 S HA 0.835 5.305 4.470 -0.000 0.000 0.302 119 S C 0.051 174.681 174.600 0.050 0.000 1.096 119 S CA -0.427 57.807 58.200 0.057 0.000 0.953 119 S CB 2.205 65.424 63.200 0.033 0.000 1.107 119 S HN 1.114 nan 8.310 nan 0.000 0.503 120 G N -0.809 108.041 108.800 0.083 0.000 2.459 120 G HA2 0.358 4.318 3.960 -0.000 0.000 0.685 120 G HA3 0.358 4.318 3.960 -0.000 0.000 0.685 120 G C -0.716 174.339 174.900 0.258 0.000 1.303 120 G CA -0.422 44.782 45.100 0.173 0.000 0.907 120 G HN 2.061 nan 8.290 nan 0.000 0.632 121 C N 0.749 120.240 119.300 0.318 0.000 3.285 121 C HA 0.902 5.362 4.460 -0.000 0.000 0.325 121 C C -0.355 174.662 174.990 0.045 0.000 1.304 121 C CA -0.792 58.336 59.018 0.184 0.000 1.319 121 C CB 0.801 28.521 27.740 -0.033 0.000 1.640 121 C HN 1.165 nan 8.230 nan 0.000 0.477 122 L N 1.085 122.294 121.223 -0.023 0.000 2.341 122 L HA 0.783 5.123 4.340 -0.000 0.000 0.267 122 L C -0.473 176.489 176.870 0.153 0.000 1.022 122 L CA -0.816 53.971 54.840 -0.088 0.000 0.844 122 L CB 1.738 43.712 42.059 -0.143 0.000 1.436 122 L HN 0.771 nan 8.230 nan 0.000 0.483 123 L N 0.825 122.170 121.223 0.204 0.000 2.527 123 L HA 0.377 4.717 4.340 -0.000 0.000 0.261 123 L C -0.976 176.023 176.870 0.215 0.000 1.534 123 L CA -0.214 54.883 54.840 0.428 0.000 0.757 123 L CB 1.010 43.325 42.059 0.427 0.000 0.999 123 L HN 0.147 nan 8.230 nan 0.000 0.517 124 V N 1.198 121.199 119.914 0.145 0.000 2.720 124 V HA 0.187 4.307 4.120 -0.000 0.000 0.307 124 V C 0.340 176.487 176.094 0.087 0.000 1.071 124 V CA 0.821 63.171 62.300 0.083 0.000 1.199 124 V CB 1.023 32.864 31.823 0.029 0.000 0.900 124 V HN 0.415 nan 8.190 nan 0.000 0.494 125 V N 5.868 125.825 119.914 0.071 0.000 3.147 125 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 125 V C -1.033 175.060 176.094 -0.001 0.000 1.209 125 V CA -0.401 61.938 62.300 0.065 0.000 1.023 125 V CB 2.808 34.662 31.823 0.052 0.000 1.059 125 V HN 0.581 nan 8.190 nan 0.000 0.435 126 V N 5.840 125.740 119.914 -0.024 0.000 2.588 126 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 126 V C -0.542 175.421 176.094 -0.218 0.000 1.042 126 V CA -0.406 61.848 62.300 -0.077 0.000 0.877 126 V CB 1.678 33.489 31.823 -0.020 0.000 0.996 126 V HN 0.707 nan 8.190 nan 0.000 0.425 127 I N 5.507 125.892 120.570 -0.309 0.000 2.476 127 I HA 0.386 4.556 4.170 -0.000 0.000 0.281 127 I C -2.668 173.308 176.117 -0.235 0.000 1.040 127 I CA -1.953 59.008 61.300 -0.564 0.000 1.094 127 I CB 2.243 39.748 38.000 -0.825 0.000 1.219 127 I HN 0.387 nan 8.210 nan 0.000 0.450 128 P HA 0.030 nan 4.420 nan 0.000 0.269 128 P C -0.102 177.201 177.300 0.006 0.000 1.209 128 P CA 0.168 63.258 63.100 -0.018 0.000 0.776 128 P CB 0.428 32.146 31.700 0.029 0.000 0.876 129 E N -0.269 119.953 120.200 0.035 0.000 2.149 129 E HA -0.276 4.074 4.350 -0.000 0.000 0.191 129 E C 0.033 176.680 176.600 0.077 0.000 1.384 129 E CA 0.945 57.385 56.400 0.067 0.000 0.698 129 E CB -1.740 27.999 29.700 0.064 0.000 1.086 129 E HN 0.657 nan 8.360 nan 0.000 0.338 130 H N 0.750 119.792 119.070 -0.047 0.000 2.668 130 H HA 0.296 4.852 4.556 -0.000 0.000 0.303 130 H C 0.183 175.499 175.328 -0.020 0.000 1.074 130 H CA -0.170 55.842 56.048 -0.061 0.000 1.406 130 H CB 0.791 30.485 29.762 -0.114 0.000 1.442 130 H HN 0.252 nan 8.280 nan 0.000 0.482 131 Q N 6.583 126.204 119.800 -0.299 0.000 2.310 131 Q HA 0.311 4.651 4.340 -0.000 0.000 0.270 131 Q C -1.086 174.715 176.000 -0.332 0.000 1.025 131 Q CA -0.825 54.813 55.803 -0.276 0.000 0.772 131 Q CB 1.465 30.144 28.738 -0.099 0.000 1.253 131 Q HN 0.662 nan 8.270 nan 0.000 0.450 132 L N 1.859 122.887 121.223 -0.325 0.000 2.470 132 L HA 0.674 5.014 4.340 -0.000 0.000 0.243 132 L C 0.025 176.845 176.870 -0.083 0.000 1.227 132 L CA -0.443 54.274 54.840 -0.205 0.000 0.824 132 L CB 0.550 42.524 42.059 -0.142 0.000 1.175 132 L HN 0.771 nan 8.230 nan 0.000 0.503 133 A N 0.160 122.955 122.820 -0.041 0.000 2.393 133 A HA 0.547 4.867 4.320 -0.000 0.000 0.306 133 A C -0.540 177.048 177.584 0.006 0.000 1.050 133 A CA -0.407 51.619 52.037 -0.018 0.000 0.724 133 A CB 1.665 20.655 19.000 -0.017 0.000 1.248 133 A HN 0.507 nan 8.150 nan 0.000 0.424 134 S N 0.341 116.044 115.700 0.005 0.000 2.579 134 S HA 0.208 4.678 4.470 -0.000 0.000 0.275 134 S C 1.008 175.606 174.600 -0.004 0.000 1.345 134 S CA -0.155 58.059 58.200 0.025 0.000 1.031 134 S CB 0.095 63.263 63.200 -0.052 0.000 0.892 134 S HN 0.845 nan 8.310 nan 0.000 0.529 135 H N 1.543 120.572 119.070 -0.069 0.000 2.538 135 H HA 0.396 4.952 4.556 -0.000 0.000 0.286 135 H C 0.092 175.387 175.328 -0.054 0.000 1.035 135 H CA -0.093 55.914 56.048 -0.068 0.000 1.169 135 H CB -0.165 29.547 29.762 -0.083 0.000 1.417 135 H HN 0.662 nan 8.280 nan 0.000 0.567 136 E N 0.625 120.574 120.200 -0.420 0.000 2.812 136 E HA 0.269 4.618 4.350 -0.000 0.000 0.211 136 E C 0.845 177.346 176.600 -0.164 0.000 0.986 136 E CA -0.027 56.187 56.400 -0.310 0.000 1.119 136 E CB 1.076 30.548 29.700 -0.380 0.000 1.046 136 E HN 0.627 nan 8.360 nan 0.000 0.474 137 G N 1.409 110.134 108.800 -0.126 0.000 2.594 137 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.297 137 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.297 137 G C 0.784 175.639 174.900 -0.076 0.000 1.273 137 G CA -0.135 44.913 45.100 -0.087 0.000 0.974 137 G HN 0.755 nan 8.290 nan 0.000 0.552 138 G N 0.069 108.834 108.800 -0.059 0.000 2.531 138 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.477 138 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.477 138 G C 0.736 175.611 174.900 -0.042 0.000 1.342 138 G CA 1.194 46.267 45.100 -0.046 0.000 0.911 138 G HN 2.253 nan 8.290 nan 0.000 0.532 139 N N -0.137 118.543 118.700 -0.033 0.000 2.597 139 N HA 0.199 4.939 4.740 -0.000 0.000 0.269 139 N C 0.136 175.631 175.510 -0.024 0.000 1.204 139 N CA -0.067 52.968 53.050 -0.025 0.000 0.947 139 N CB 0.477 38.954 38.487 -0.017 0.000 1.258 139 N HN 0.429 nan 8.380 nan 0.000 0.508 140 V N 1.055 120.947 119.914 -0.037 0.000 2.530 140 V HA 0.213 4.333 4.120 -0.000 0.000 0.282 140 V C 0.879 176.961 176.094 -0.020 0.000 1.048 140 V CA -0.655 61.622 62.300 -0.038 0.000 0.997 140 V CB 0.914 32.688 31.823 -0.083 0.000 0.987 140 V HN 0.511 nan 8.190 nan 0.000 0.477 141 S N 3.656 119.360 115.700 0.007 0.000 2.664 141 S HA 0.795 5.265 4.470 -0.000 0.000 0.304 141 S C -0.678 173.968 174.600 0.077 0.000 1.099 141 S CA -0.800 57.418 58.200 0.031 0.000 1.003 141 S CB 1.940 65.159 63.200 0.032 0.000 1.092 141 S HN 0.430 nan 8.310 nan 0.000 0.525 142 V N 2.624 122.598 119.914 0.101 0.000 2.481 142 V HA 0.449 4.569 4.120 -0.000 0.000 0.286 142 V C 0.180 176.393 176.094 0.199 0.000 1.042 142 V CA -0.798 61.620 62.300 0.197 0.000 0.928 142 V CB 1.377 33.302 31.823 0.171 0.000 0.986 142 V HN 0.973 nan 8.190 nan 0.000 0.462 143 K N 3.468 124.032 120.400 0.273 0.000 2.110 143 K HA 0.313 4.633 4.320 -0.000 0.000 0.263 143 K C 0.685 177.315 176.600 0.050 0.000 0.975 143 K CA -0.629 55.721 56.287 0.104 0.000 0.895 143 K CB 1.416 33.908 32.500 -0.012 0.000 1.060 143 K HN 0.494 nan 8.250 nan 0.000 0.448 144 Y N 2.994 123.230 120.300 -0.106 0.000 2.065 144 Y HA -0.389 4.161 4.550 -0.000 0.000 0.251 144 Y C 1.808 177.587 175.900 -0.202 0.000 1.258 144 Y CA 3.256 61.235 58.100 -0.201 0.000 1.070 144 Y CB -0.873 37.410 38.460 -0.295 0.000 0.880 144 Y HN 0.786 nan 8.280 nan 0.000 0.509 145 T N -1.300 113.256 114.554 0.003 0.000 3.308 145 T HA -0.049 4.301 4.350 -0.000 0.000 0.255 145 T C 0.894 175.537 174.700 -0.095 0.000 1.162 145 T CA 0.727 62.791 62.100 -0.059 0.000 1.031 145 T CB -0.612 68.136 68.868 -0.200 0.000 0.973 145 T HN 0.221 nan 8.240 nan 0.000 0.544 146 F N 1.031 121.042 119.950 0.102 0.000 2.711 146 F HA 0.236 4.763 4.527 -0.000 0.000 0.296 146 F C 2.413 178.245 175.800 0.053 0.000 1.096 146 F CA -0.016 58.021 58.000 0.063 0.000 1.280 146 F CB -0.303 38.724 39.000 0.044 0.000 1.060 146 F HN 0.278 nan 8.300 nan 0.000 0.608 147 T N -3.413 111.299 114.554 0.263 0.000 3.069 147 T HA 0.069 4.419 4.350 -0.000 0.000 0.252 147 T C 0.205 174.971 174.700 0.111 0.000 1.053 147 T CA 0.519 62.711 62.100 0.154 0.000 0.964 147 T CB -0.521 68.417 68.868 0.118 0.000 1.005 147 T HN 0.117 nan 8.240 nan 0.000 0.532 148 H N 1.313 120.373 119.070 -0.018 0.000 2.534 148 H HA 0.373 4.929 4.556 -0.000 0.000 0.250 148 H C -1.840 173.525 175.328 0.062 0.000 1.256 148 H CA -1.878 54.158 56.048 -0.020 0.000 1.000 148 H CB 0.773 30.499 29.762 -0.061 0.000 1.801 148 H HN 0.318 nan 8.280 nan 0.000 0.569 149 P HA 0.060 nan 4.420 nan 0.000 0.208 149 P C 1.151 178.522 177.300 0.119 0.000 1.203 149 P CA 1.685 64.856 63.100 0.120 0.000 0.920 149 P CB 0.478 32.223 31.700 0.074 0.000 0.769 150 G N -0.757 108.115 108.800 0.120 0.000 2.545 150 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.240 150 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.240 150 G C 0.966 175.985 174.900 0.197 0.000 1.172 150 G CA 0.405 45.587 45.100 0.137 0.000 0.949 150 G HN 0.226 nan 8.290 nan 0.000 0.574 151 E N 0.002 120.275 120.200 0.123 0.000 2.451 151 E HA -0.299 4.051 4.350 -0.000 0.000 0.241 151 E C 2.359 179.085 176.600 0.211 0.000 1.139 151 E CA 2.421 58.888 56.400 0.111 0.000 1.034 151 E CB -0.221 29.526 29.700 0.078 0.000 0.867 151 E HN 0.529 nan 8.360 nan 0.000 0.459 152 R N -0.904 119.718 120.500 0.203 0.000 2.048 152 R HA 0.107 4.447 4.340 -0.000 0.000 0.221 152 R C 0.965 177.351 176.300 0.143 0.000 1.174 152 R CA 1.143 57.352 56.100 0.182 0.000 0.971 152 R CB -0.072 30.287 30.300 0.097 0.000 0.863 152 R HN 0.275 nan 8.270 nan 0.000 0.439 153 G N 0.542 109.350 108.800 0.014 0.000 2.756 153 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.678 153 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.678 153 G C -0.219 174.536 174.900 -0.241 0.000 1.349 153 G CA -0.236 44.657 45.100 -0.345 0.000 0.847 153 G HN 0.343 nan 8.290 nan 0.000 0.548 154 I N -1.230 119.185 120.570 -0.258 0.000 2.793 154 I HA 0.777 4.947 4.170 -0.000 0.000 0.313 154 I C -0.325 175.697 176.117 -0.159 0.000 0.998 154 I CA -0.883 60.332 61.300 -0.141 0.000 1.140 154 I CB 1.971 39.916 38.000 -0.092 0.000 1.327 154 I HN 0.587 nan 8.210 nan 0.000 0.491 155 D N 2.367 122.698 120.400 -0.116 0.000 2.788 155 D HA 0.382 5.022 4.640 -0.000 0.000 0.247 155 D C -0.062 176.117 176.300 -0.202 0.000 1.236 155 D CA -0.572 53.336 54.000 -0.153 0.000 0.898 155 D CB 1.818 42.595 40.800 -0.038 0.000 1.401 155 D HN 0.508 nan 8.370 nan 0.000 0.549 156 L N 1.937 122.987 121.223 -0.288 0.000 2.395 156 L HA 0.088 4.428 4.340 -0.000 0.000 0.218 156 L C 1.622 178.352 176.870 -0.233 0.000 1.130 156 L CA 0.578 55.276 54.840 -0.236 0.000 0.826 156 L CB -0.099 41.814 42.059 -0.243 0.000 0.941 156 L HN 0.293 nan 8.230 nan 0.000 0.451 157 S N -1.464 114.056 115.700 -0.300 0.000 2.743 157 S HA 0.130 4.600 4.470 -0.000 0.000 0.230 157 S C 0.698 175.218 174.600 -0.133 0.000 0.950 157 S CA 0.025 58.091 58.200 -0.224 0.000 0.976 157 S CB -0.226 62.809 63.200 -0.277 0.000 0.779 157 S HN 0.447 nan 8.310 nan 0.000 0.487 158 S N 0.812 116.436 115.700 -0.126 0.000 2.855 158 S HA 0.898 5.368 4.470 -0.000 0.000 0.308 158 S C -1.049 173.494 174.600 -0.095 0.000 1.077 158 S CA -0.316 57.831 58.200 -0.088 0.000 0.896 158 S CB 1.509 64.662 63.200 -0.079 0.000 1.339 158 S HN 0.423 nan 8.310 nan 0.000 0.602 159 A N 1.313 124.075 122.820 -0.096 0.000 2.455 159 A HA 0.683 5.003 4.320 -0.000 0.000 0.300 159 A C -1.003 176.486 177.584 -0.158 0.000 1.040 159 A CA -0.916 51.053 52.037 -0.114 0.000 0.697 159 A CB 0.568 19.519 19.000 -0.082 0.000 1.265 159 A HN 0.815 nan 8.150 nan 0.000 0.407 160 N N 2.119 120.684 118.700 -0.225 0.000 2.024 160 N HA 0.013 4.753 4.740 -0.000 0.000 0.282 160 N C 0.135 175.443 175.510 -0.335 0.000 1.234 160 N CA 1.126 53.942 53.050 -0.389 0.000 0.817 160 N CB 0.321 38.514 38.487 -0.490 0.000 1.051 160 N HN 0.695 nan 8.380 nan 0.000 0.478 161 E N -0.185 119.749 120.200 -0.443 0.000 2.316 161 E HA 0.470 4.819 4.350 -0.000 0.000 0.258 161 E C -0.705 175.729 176.600 -0.276 0.000 0.952 161 E CA -1.019 55.218 56.400 -0.270 0.000 0.818 161 E CB 1.253 30.838 29.700 -0.192 0.000 1.260 161 E HN 0.147 nan 8.360 nan 0.000 0.416 162 V N 0.809 120.726 119.914 0.004 0.000 2.406 162 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 162 V C 1.012 177.281 176.094 0.293 0.000 1.043 162 V CA 1.498 63.904 62.300 0.176 0.000 0.915 162 V CB 0.195 32.123 31.823 0.176 0.000 0.988 162 V HN 1.013 nan 8.190 nan 0.000 0.466 163 G N 4.272 113.293 108.800 0.368 0.000 2.179 163 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.220 163 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.220 163 G C 0.629 175.550 174.900 0.035 0.000 0.990 163 G CA -0.091 45.245 45.100 0.394 0.000 0.646 163 G HN 1.333 nan 8.290 nan 0.000 0.517 164 G N 0.975 109.413 108.800 -0.604 0.000 2.630 164 G HA2 0.468 4.428 3.960 -0.000 0.000 0.236 164 G HA3 0.468 4.428 3.960 -0.000 0.000 0.236 164 G C -1.122 173.527 174.900 -0.418 0.000 1.248 164 G CA 0.210 44.611 45.100 -1.165 0.000 0.844 164 G HN 0.335 nan 8.290 nan 0.000 0.588 165 P HA 0.149 nan 4.420 nan 0.000 0.282 165 P C 0.160 177.404 177.300 -0.092 0.000 1.286 165 P CA -0.600 62.438 63.100 -0.103 0.000 0.777 165 P CB 0.537 32.185 31.700 -0.086 0.000 1.184 166 V N 0.189 120.085 119.914 -0.028 0.000 2.686 166 V HA 0.138 4.258 4.120 -0.000 0.000 0.295 166 V C 0.602 176.662 176.094 -0.056 0.000 1.057 166 V CA -0.155 62.132 62.300 -0.022 0.000 1.012 166 V CB 0.473 32.304 31.823 0.014 0.000 1.006 166 V HN 0.363 nan 8.190 nan 0.000 0.477 167 K N 4.021 124.377 120.400 -0.074 0.000 2.457 167 K HA 0.394 4.714 4.320 -0.000 0.000 0.226 167 K C -1.189 175.380 176.600 -0.052 0.000 1.114 167 K CA -0.167 56.069 56.287 -0.084 0.000 1.089 167 K CB 0.048 32.475 32.500 -0.122 0.000 1.739 167 K HN 0.580 nan 8.250 nan 0.000 0.473 168 D N 0.917 121.310 120.400 -0.012 0.000 2.936 168 D HA 0.018 4.658 4.640 -0.000 0.000 0.238 168 D C 1.058 177.378 176.300 0.034 0.000 1.248 168 D CA -0.289 53.726 54.000 0.025 0.000 0.903 168 D CB 2.242 43.104 40.800 0.104 0.000 1.544 168 D HN 0.097 nan 8.370 nan 0.000 0.543 169 V N 0.860 120.762 119.914 -0.019 0.000 2.591 169 V HA -0.063 4.057 4.120 -0.000 0.000 0.249 169 V C 2.009 178.066 176.094 -0.062 0.000 1.053 169 V CA 0.557 62.826 62.300 -0.051 0.000 1.068 169 V CB -0.300 31.466 31.823 -0.094 0.000 0.689 169 V HN 0.477 nan 8.190 nan 0.000 0.462 170 L N -0.234 120.945 121.223 -0.074 0.000 2.275 170 L HA 0.043 4.383 4.340 -0.000 0.000 0.215 170 L C 1.144 177.741 176.870 -0.455 0.000 1.119 170 L CA 1.979 56.647 54.840 -0.286 0.000 0.790 170 L CB -0.673 41.166 42.059 -0.367 0.000 0.919 170 L HN 0.589 nan 8.230 nan 0.000 0.443 171 Y N -0.505 119.798 120.300 0.005 0.000 2.629 171 Y HA 0.273 4.822 4.550 -0.000 0.000 0.282 171 Y C 0.577 176.503 175.900 0.044 0.000 0.994 171 Y CA -1.482 56.633 58.100 0.023 0.000 1.126 171 Y CB -0.635 37.838 38.460 0.022 0.000 1.187 171 Y HN 0.124 nan 8.280 nan 0.000 0.600 172 N N 0.997 119.776 118.700 0.131 0.000 2.712 172 N HA -0.281 4.459 4.740 -0.000 0.000 0.261 172 N C -0.219 175.418 175.510 0.211 0.000 0.950 172 N CA 1.337 54.456 53.050 0.115 0.000 0.821 172 N CB -1.275 37.251 38.487 0.064 0.000 0.919 172 N HN 0.665 nan 8.380 nan 0.000 0.551 173 M N -1.714 117.987 119.600 0.168 0.000 2.405 173 M HA -0.326 4.154 4.480 -0.000 0.000 0.181 173 M C 0.692 177.064 176.300 0.120 0.000 0.878 173 M CA 1.728 57.102 55.300 0.124 0.000 0.537 173 M CB -2.180 30.467 32.600 0.078 0.000 1.090 173 M HN 0.761 nan 8.290 nan 0.000 0.874 174 N N -2.725 116.056 118.700 0.136 0.000 1.874 174 N HA 0.318 5.058 4.740 -0.000 0.000 0.244 174 N C 0.746 176.311 175.510 0.092 0.000 1.422 174 N CA -0.157 52.951 53.050 0.097 0.000 0.727 174 N CB 0.644 39.210 38.487 0.131 0.000 1.128 174 N HN 0.841 nan 8.380 nan 0.000 0.566 175 G N 0.637 109.523 108.800 0.144 0.000 2.155 175 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.135 175 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.135 175 G C -0.270 174.767 174.900 0.228 0.000 1.023 175 G CA 0.048 45.230 45.100 0.136 0.000 0.688 175 G HN 0.935 nan 8.290 nan 0.000 0.499 176 T N -0.907 113.803 114.554 0.259 0.000 2.881 176 T HA 0.671 5.020 4.350 -0.000 0.000 0.291 176 T C 0.200 174.967 174.700 0.111 0.000 0.990 176 T CA -0.830 61.376 62.100 0.176 0.000 0.976 176 T CB 1.707 70.669 68.868 0.155 0.000 0.970 176 T HN 0.707 nan 8.240 nan 0.000 0.438 177 L N 4.232 125.473 121.223 0.031 0.000 2.601 177 L HA 0.093 4.433 4.340 -0.000 0.000 0.277 177 L C 2.009 178.843 176.870 -0.061 0.000 1.219 177 L CA -0.439 54.340 54.840 -0.101 0.000 0.915 177 L CB -0.055 41.952 42.059 -0.086 0.000 1.160 177 L HN 0.711 nan 8.230 nan 0.000 0.494 178 L N 3.826 124.989 121.223 -0.099 0.000 2.103 178 L HA -0.188 4.152 4.340 -0.000 0.000 0.215 178 L C 2.024 178.882 176.870 -0.020 0.000 1.080 178 L CA 2.284 57.095 54.840 -0.048 0.000 0.764 178 L CB -0.583 41.434 42.059 -0.070 0.000 0.890 178 L HN 0.830 nan 8.230 nan 0.000 0.435 179 G N -1.544 107.234 108.800 -0.035 0.000 3.061 179 G HA2 -0.121 3.838 3.960 -0.000 0.000 0.208 179 G HA3 -0.121 3.838 3.960 -0.000 0.000 0.208 179 G C 0.973 175.854 174.900 -0.031 0.000 1.175 179 G CA 0.284 45.373 45.100 -0.018 0.000 0.812 179 G HN 0.444 nan 8.290 nan 0.000 0.523 180 N N -0.330 118.346 118.700 -0.040 0.000 2.171 180 N HA 0.104 4.844 4.740 -0.000 0.000 0.212 180 N C 1.555 176.987 175.510 -0.131 0.000 1.184 180 N CA -0.355 52.648 53.050 -0.078 0.000 0.888 180 N CB 0.599 39.049 38.487 -0.062 0.000 1.038 180 N HN 0.105 nan 8.380 nan 0.000 0.517 181 L N 0.703 121.892 121.223 -0.057 0.000 2.046 181 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 181 L C 1.456 178.238 176.870 -0.146 0.000 1.077 181 L CA 1.166 56.023 54.840 0.028 0.000 0.747 181 L CB -0.584 41.527 42.059 0.087 0.000 0.896 181 L HN 0.071 nan 8.230 nan 0.000 0.432 182 L N -0.859 120.192 121.223 -0.285 0.000 2.671 182 L HA -0.220 4.119 4.340 -0.000 0.000 0.236 182 L C 1.847 178.446 176.870 -0.452 0.000 1.178 182 L CA 0.835 55.321 54.840 -0.589 0.000 0.829 182 L CB -0.846 40.973 42.059 -0.400 0.000 0.956 182 L HN 0.198 nan 8.230 nan 0.000 0.455 183 I N -1.789 118.517 120.570 -0.440 0.000 3.564 183 I HA -0.033 4.137 4.170 -0.000 0.000 0.294 183 I C 0.647 176.500 176.117 -0.440 0.000 1.289 183 I CA 0.274 61.306 61.300 -0.446 0.000 1.325 183 I CB -0.730 36.951 38.000 -0.532 0.000 1.039 183 I HN -0.085 nan 8.210 nan 0.000 0.474 184 F N 0.913 120.794 119.950 -0.114 0.000 2.509 184 F HA 0.547 5.074 4.527 -0.000 0.000 0.334 184 F C -1.895 173.842 175.800 -0.105 0.000 1.060 184 F CA -3.007 54.953 58.000 -0.067 0.000 0.997 184 F CB -0.428 38.550 39.000 -0.036 0.000 1.271 184 F HN -0.286 nan 8.300 nan 0.000 0.488 185 P HA 0.158 nan 4.420 nan 0.000 0.270 185 P C -0.858 176.555 177.300 0.188 0.000 1.223 185 P CA 0.601 63.715 63.100 0.025 0.000 0.785 185 P CB 0.406 32.030 31.700 -0.126 0.000 0.923 186 H N -1.005 117.996 119.070 -0.115 0.000 2.884 186 H HA 0.307 4.863 4.556 -0.000 0.000 0.251 186 H C -1.869 173.342 175.328 -0.195 0.000 1.419 186 H CA -0.798 55.172 56.048 -0.131 0.000 1.201 186 H CB 0.195 29.869 29.762 -0.146 0.000 1.795 186 H HN 0.598 nan 8.280 nan 0.000 0.438 187 Q N 0.332 119.859 119.800 -0.455 0.000 2.702 187 Q HA 0.570 4.909 4.340 -0.000 0.000 0.289 187 Q C -2.022 173.826 176.000 -0.254 0.000 0.923 187 Q CA -0.989 54.454 55.803 -0.600 0.000 0.787 187 Q CB 1.744 30.272 28.738 -0.350 0.000 1.476 187 Q HN 0.191 nan 8.270 nan 0.000 0.402 188 F N 0.930 120.827 119.950 -0.090 0.000 2.421 188 F HA 0.545 5.072 4.527 -0.000 0.000 0.337 188 F C 0.023 175.812 175.800 -0.018 0.000 1.105 188 F CA -1.428 56.561 58.000 -0.019 0.000 1.049 188 F CB 1.287 40.291 39.000 0.006 0.000 1.139 188 F HN 0.409 nan 8.300 nan 0.000 0.479 189 I N 3.134 123.840 120.570 0.227 0.000 2.304 189 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 189 I C -0.168 176.032 176.117 0.138 0.000 1.018 189 I CA -0.129 61.250 61.300 0.131 0.000 1.260 189 I CB 0.684 38.737 38.000 0.088 0.000 1.390 189 I HN 0.581 nan 8.210 nan 0.000 0.475 190 N N 6.985 125.756 118.700 0.118 0.000 2.800 190 N HA 0.264 5.004 4.740 -0.000 0.000 0.240 190 N C 1.186 176.750 175.510 0.089 0.000 1.096 190 N CA -0.434 52.671 53.050 0.092 0.000 0.877 190 N CB 0.720 39.249 38.487 0.070 0.000 1.138 190 N HN 0.656 nan 8.380 nan 0.000 0.509 191 L N 1.460 122.757 121.223 0.123 0.000 2.466 191 L HA -0.314 4.026 4.340 -0.000 0.000 0.219 191 L C 2.175 179.078 176.870 0.054 0.000 1.105 191 L CA 1.783 56.680 54.840 0.094 0.000 0.791 191 L CB -0.451 41.669 42.059 0.101 0.000 0.890 191 L HN 0.670 nan 8.230 nan 0.000 0.443 192 R N -2.110 118.418 120.500 0.047 0.000 2.225 192 R HA 0.053 4.392 4.340 -0.000 0.000 0.194 192 R C 1.433 177.745 176.300 0.020 0.000 0.957 192 R CA 0.923 57.038 56.100 0.024 0.000 1.042 192 R CB -0.464 29.846 30.300 0.016 0.000 1.004 192 R HN 0.013 nan 8.270 nan 0.000 0.509 193 T N -0.554 114.019 114.554 0.032 0.000 3.044 193 T HA 0.301 4.651 4.350 -0.000 0.000 0.260 193 T C -0.048 174.673 174.700 0.036 0.000 1.019 193 T CA -0.406 61.713 62.100 0.031 0.000 0.921 193 T CB -0.014 68.877 68.868 0.038 0.000 1.053 193 T HN 0.133 nan 8.240 nan 0.000 0.533 194 N N 0.997 119.721 118.700 0.041 0.000 3.387 194 N HA 0.366 5.106 4.740 -0.000 0.000 0.322 194 N C -0.049 175.482 175.510 0.035 0.000 1.588 194 N CA -0.320 52.755 53.050 0.041 0.000 0.778 194 N CB 1.999 40.520 38.487 0.057 0.000 1.883 194 N HN 0.328 nan 8.380 nan 0.000 0.628 195 N N -2.334 116.384 118.700 0.029 0.000 2.403 195 N HA -0.098 4.642 4.740 -0.000 0.000 0.321 195 N C -0.677 174.821 175.510 -0.020 0.000 0.721 195 N CA -0.052 53.008 53.050 0.017 0.000 0.574 195 N CB 0.592 39.086 38.487 0.011 0.000 2.381 195 N HN 0.493 nan 8.380 nan 0.000 1.152 196 T N -0.611 113.915 114.554 -0.046 0.000 2.883 196 T HA 0.909 5.258 4.350 -0.000 0.000 0.284 196 T C -0.694 173.928 174.700 -0.130 0.000 1.041 196 T CA -0.322 61.676 62.100 -0.171 0.000 1.007 196 T CB 2.283 70.936 68.868 -0.358 0.000 1.220 196 T HN 0.475 nan 8.240 nan 0.000 0.552 197 A N 0.330 123.018 122.820 -0.220 0.000 2.572 197 A HA 0.852 5.172 4.320 -0.000 0.000 0.295 197 A C -0.549 176.977 177.584 -0.095 0.000 1.072 197 A CA -0.894 51.075 52.037 -0.113 0.000 0.691 197 A CB 1.561 20.511 19.000 -0.084 0.000 1.291 197 A HN 1.060 nan 8.150 nan 0.000 0.404 198 T N 0.673 115.216 114.554 -0.018 0.000 2.900 198 T HA 0.777 5.127 4.350 -0.000 0.000 0.303 198 T C -0.865 173.833 174.700 -0.003 0.000 1.142 198 T CA -0.367 61.754 62.100 0.036 0.000 1.007 198 T CB 1.299 70.228 68.868 0.101 0.000 1.156 198 T HN 0.663 nan 8.240 nan 0.000 0.490 199 I N 1.461 122.033 120.570 0.003 0.000 2.715 199 I HA 0.285 4.455 4.170 -0.000 0.000 0.288 199 I C -1.060 175.030 176.117 -0.045 0.000 1.371 199 I CA -1.187 60.094 61.300 -0.031 0.000 1.056 199 I CB 2.253 40.233 38.000 -0.033 0.000 1.339 199 I HN 0.494 nan 8.210 nan 0.000 0.425 200 V N 4.426 124.271 119.914 -0.116 0.000 2.347 200 V HA 0.606 4.726 4.120 -0.000 0.000 0.280 200 V C -0.263 175.700 176.094 -0.218 0.000 1.021 200 V CA -0.498 61.667 62.300 -0.226 0.000 0.847 200 V CB 1.315 32.846 31.823 -0.487 0.000 0.990 200 V HN 0.498 nan 8.190 nan 0.000 0.444 201 I N 7.320 127.806 120.570 -0.140 0.000 2.355 201 I HA 0.471 4.641 4.170 -0.000 0.000 0.288 201 I C -2.304 173.741 176.117 -0.121 0.000 0.999 201 I CA -2.058 59.196 61.300 -0.076 0.000 1.163 201 I CB 2.337 40.357 38.000 0.034 0.000 1.316 201 I HN 0.434 nan 8.210 nan 0.000 0.454 202 P HA -0.008 nan 4.420 nan 0.000 0.274 202 P C -0.791 176.502 177.300 -0.012 0.000 1.231 202 P CA -0.298 62.760 63.100 -0.070 0.000 0.790 202 P CB 0.387 32.084 31.700 -0.005 0.000 0.951 203 Y N 2.270 122.494 120.300 -0.126 0.000 2.815 203 Y HA 0.065 4.615 4.550 -0.000 0.000 0.346 203 Y C 0.103 175.980 175.900 -0.039 0.000 1.267 203 Y CA 0.745 58.784 58.100 -0.102 0.000 1.604 203 Y CB -0.609 37.784 38.460 -0.111 0.000 1.218 203 Y HN 0.149 nan 8.280 nan 0.000 0.527 204 I N 8.104 128.535 120.570 -0.233 0.000 2.390 204 I HA 0.309 4.479 4.170 -0.000 0.000 0.283 204 I C -0.384 175.589 176.117 -0.239 0.000 1.016 204 I CA -0.303 60.914 61.300 -0.139 0.000 1.151 204 I CB 0.709 38.670 38.000 -0.065 0.000 1.293 204 I HN 0.708 nan 8.210 nan 0.000 0.458 205 N N 2.894 121.522 118.700 -0.120 0.000 3.348 205 N HA 0.085 4.825 4.740 -0.000 0.000 0.233 205 N C -0.442 175.127 175.510 0.099 0.000 1.440 205 N CA -0.286 52.745 53.050 -0.031 0.000 0.887 205 N CB 1.957 40.369 38.487 -0.125 0.000 1.410 205 N HN 0.358 nan 8.380 nan 0.000 0.502 206 S N 0.121 115.885 115.700 0.107 0.000 2.618 206 S HA 0.362 4.832 4.470 -0.000 0.000 0.242 206 S C -0.162 174.504 174.600 0.110 0.000 0.972 206 S CA -0.213 58.042 58.200 0.092 0.000 1.004 206 S CB -0.907 62.329 63.200 0.059 0.000 0.778 206 S HN 0.354 nan 8.310 nan 0.000 0.459 207 V N -0.782 119.232 119.914 0.167 0.000 3.078 207 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 207 V C -1.853 174.311 176.094 0.118 0.000 1.138 207 V CA -2.088 60.291 62.300 0.132 0.000 1.007 207 V CB 1.212 33.116 31.823 0.136 0.000 1.045 207 V HN -0.013 nan 8.190 nan 0.000 0.432 208 P HA 0.020 nan 4.420 nan 0.000 0.208 208 P C 0.253 177.452 177.300 -0.167 0.000 1.195 208 P CA 1.143 64.214 63.100 -0.048 0.000 0.927 208 P CB 0.462 32.139 31.700 -0.038 0.000 0.778 209 I N -1.382 119.126 120.570 -0.103 0.000 2.530 209 I HA 0.469 4.639 4.170 -0.000 0.000 0.297 209 I C -0.877 175.262 176.117 0.036 0.000 1.011 209 I CA -0.660 60.563 61.300 -0.128 0.000 1.107 209 I CB 1.866 39.809 38.000 -0.095 0.000 1.285 209 I HN -0.167 nan 8.210 nan 0.000 0.436 210 D N 3.402 123.874 120.400 0.120 0.000 2.664 210 D HA 0.386 5.026 4.640 -0.000 0.000 0.292 210 D C -1.165 175.249 176.300 0.189 0.000 1.214 210 D CA -0.201 53.917 54.000 0.197 0.000 0.932 210 D CB 2.338 43.316 40.800 0.296 0.000 1.420 210 D HN 0.421 nan 8.370 nan 0.000 0.471 211 S N -0.606 115.209 115.700 0.191 0.000 2.624 211 S HA 0.427 4.897 4.470 -0.000 0.000 0.263 211 S C 0.842 175.523 174.600 0.135 0.000 1.287 211 S CA -0.045 58.253 58.200 0.162 0.000 0.990 211 S CB 0.332 63.636 63.200 0.173 0.000 0.950 211 S HN 0.438 nan 8.310 nan 0.000 0.561 212 M N 0.435 120.094 119.600 0.098 0.000 2.114 212 M HA 0.080 4.560 4.480 -0.000 0.000 0.325 212 M C 1.496 177.822 176.300 0.043 0.000 0.946 212 M CA -0.078 55.246 55.300 0.040 0.000 1.137 212 M CB -0.631 31.974 32.600 0.008 0.000 2.041 212 M HN 0.506 nan 8.290 nan 0.000 0.692 213 T N 2.575 117.190 114.554 0.102 0.000 2.643 213 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 213 T C 1.597 176.514 174.700 0.361 0.000 1.045 213 T CA 1.604 63.840 62.100 0.226 0.000 1.155 213 T CB -0.455 68.576 68.868 0.273 0.000 0.863 213 T HN 0.524 nan 8.240 nan 0.000 0.420 214 R N 1.592 122.274 120.500 0.304 0.000 2.555 214 R HA 0.322 4.661 4.340 -0.000 0.000 0.272 214 R C 0.122 176.594 176.300 0.287 0.000 1.089 214 R CA -0.157 56.134 56.100 0.319 0.000 1.126 214 R CB -0.485 29.962 30.300 0.246 0.000 1.250 214 R HN 0.646 nan 8.270 nan 0.000 0.551 215 H N -0.162 118.946 119.070 0.063 0.000 3.057 215 H HA 0.174 4.730 4.556 -0.000 0.000 0.308 215 H C -1.764 173.519 175.328 -0.074 0.000 1.276 215 H CA -0.961 55.082 56.048 -0.008 0.000 1.325 215 H CB 1.483 31.265 29.762 0.035 0.000 1.963 215 H HN 0.326 nan 8.280 nan 0.000 0.524 216 N N 3.097 121.839 118.700 0.071 0.000 2.442 216 N HA 0.137 4.877 4.740 -0.000 0.000 0.274 216 N C 0.108 175.539 175.510 -0.132 0.000 1.002 216 N CA -0.773 52.201 53.050 -0.126 0.000 0.910 216 N CB 1.103 39.532 38.487 -0.097 0.000 1.244 216 N HN 0.530 nan 8.380 nan 0.000 0.492 217 N N 1.374 119.901 118.700 -0.288 0.000 2.398 217 N HA 0.057 4.797 4.740 -0.000 0.000 0.188 217 N C -0.200 175.263 175.510 -0.080 0.000 1.122 217 N CA 0.143 53.064 53.050 -0.216 0.000 0.866 217 N CB 0.801 39.044 38.487 -0.407 0.000 0.970 217 N HN 0.357 nan 8.380 nan 0.000 0.462 218 V N -1.102 118.787 119.914 -0.041 0.000 2.852 218 V HA 0.317 4.437 4.120 -0.000 0.000 0.256 218 V C -1.897 174.189 176.094 -0.013 0.000 1.816 218 V CA -0.809 61.481 62.300 -0.016 0.000 0.898 218 V CB 1.282 33.100 31.823 -0.008 0.000 1.373 218 V HN 0.274 nan 8.190 nan 0.000 0.447 219 S N 5.189 120.886 115.700 -0.005 0.000 2.548 219 S HA 0.863 5.333 4.470 -0.000 0.000 0.286 219 S C -0.987 173.613 174.600 -0.001 0.000 1.098 219 S CA -0.773 57.439 58.200 0.020 0.000 0.930 219 S CB 1.796 65.047 63.200 0.086 0.000 1.070 219 S HN 1.712 nan 8.310 nan 0.000 0.480 220 L N 2.238 123.495 121.223 0.057 0.000 2.349 220 L HA 0.658 4.998 4.340 -0.000 0.000 0.275 220 L C -0.501 176.461 176.870 0.152 0.000 1.115 220 L CA -0.022 54.870 54.840 0.086 0.000 0.820 220 L CB 0.969 43.094 42.059 0.110 0.000 1.135 220 L HN 0.914 nan 8.230 nan 0.000 0.445 221 M N 4.202 123.862 119.600 0.099 0.000 2.326 221 M HA 0.529 5.009 4.480 -0.000 0.000 0.292 221 M C -1.606 174.776 176.300 0.136 0.000 1.081 221 M CA -0.548 54.813 55.300 0.102 0.000 0.919 221 M CB 2.074 34.661 32.600 -0.022 0.000 1.634 221 M HN 0.261 nan 8.290 nan 0.000 0.451 222 V N 5.649 125.688 119.914 0.209 0.000 2.448 222 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 222 V C -0.617 175.566 176.094 0.148 0.000 1.025 222 V CA -0.496 61.930 62.300 0.209 0.000 0.859 222 V CB 1.773 33.798 31.823 0.337 0.000 0.988 222 V HN 0.727 nan 8.190 nan 0.000 0.431 223 I N 5.978 126.578 120.570 0.050 0.000 2.563 223 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 223 I C -2.664 173.392 176.117 -0.102 0.000 1.123 223 I CA -1.739 59.529 61.300 -0.054 0.000 1.059 223 I CB 3.011 40.986 38.000 -0.041 0.000 1.229 223 I HN 0.406 nan 8.210 nan 0.000 0.442 224 P HA 0.024 nan 4.420 nan 0.000 0.257 224 P C 0.976 178.223 177.300 -0.089 0.000 1.359 224 P CA 0.007 62.972 63.100 -0.225 0.000 1.239 224 P CB 0.159 31.697 31.700 -0.269 0.000 1.549 225 I N 1.957 122.484 120.570 -0.071 0.000 2.335 225 I HA -0.137 4.033 4.170 -0.000 0.000 0.251 225 I C 0.881 176.967 176.117 -0.051 0.000 1.129 225 I CA 0.932 62.196 61.300 -0.060 0.000 1.402 225 I CB -0.871 37.076 38.000 -0.087 0.000 1.069 225 I HN 0.169 nan 8.210 nan 0.000 0.424 226 A N 1.311 124.115 122.820 -0.026 0.000 2.381 226 A HA 0.650 4.970 4.320 -0.000 0.000 0.299 226 A C -2.555 175.126 177.584 0.162 0.000 1.049 226 A CA -1.224 50.831 52.037 0.029 0.000 0.715 226 A CB 0.910 19.898 19.000 -0.020 0.000 1.222 226 A HN -0.083 nan 8.150 nan 0.000 0.428 227 P HA 0.156 nan 4.420 nan 0.000 0.265 227 P C -0.198 177.253 177.300 0.251 0.000 1.193 227 P CA -0.166 63.084 63.100 0.250 0.000 0.765 227 P CB 0.372 32.149 31.700 0.129 0.000 0.823 228 L N 3.618 125.003 121.223 0.270 0.000 2.477 228 L HA 0.263 4.602 4.340 -0.000 0.000 0.272 228 L C -0.049 176.724 176.870 -0.162 0.000 1.157 228 L CA 1.295 55.933 54.840 -0.337 0.000 0.889 228 L CB -0.508 40.769 42.059 -1.305 0.000 1.158 228 L HN 0.308 nan 8.230 nan 0.000 0.473 229 T N 5.686 120.167 114.554 -0.122 0.000 3.160 229 T HA 0.323 4.673 4.350 -0.000 0.000 0.346 229 T C -0.228 174.420 174.700 -0.086 0.000 1.027 229 T CA -0.137 61.921 62.100 -0.070 0.000 1.287 229 T CB 0.182 69.034 68.868 -0.026 0.000 0.997 229 T HN 0.687 nan 8.240 nan 0.000 0.518 230 V N 3.541 123.384 119.914 -0.119 0.000 3.747 230 V HA 0.415 4.535 4.120 -0.000 0.000 0.299 230 V C -1.581 174.321 176.094 -0.320 0.000 1.103 230 V CA -0.881 61.230 62.300 -0.315 0.000 1.154 230 V CB -0.422 31.275 31.823 -0.210 0.000 1.127 230 V HN 0.442 nan 8.190 nan 0.000 0.482 231 P HA 0.132 nan 4.420 nan 0.000 0.335 231 P C 0.036 177.228 177.300 -0.181 0.000 1.379 231 P CA -0.017 62.929 63.100 -0.257 0.000 0.794 231 P CB -0.132 31.378 31.700 -0.317 0.000 1.849 232 T N -0.142 114.310 114.554 -0.169 0.000 3.005 232 T HA 0.501 4.851 4.350 -0.000 0.000 0.323 232 T C -0.071 174.554 174.700 -0.124 0.000 1.131 232 T CA 0.457 62.483 62.100 -0.124 0.000 0.977 232 T CB -1.628 67.176 68.868 -0.107 0.000 1.055 232 T HN 0.799 nan 8.240 nan 0.000 0.562 233 G N 2.858 111.594 108.800 -0.106 0.000 3.429 233 G HA2 0.377 4.337 3.960 -0.000 0.000 0.605 233 G HA3 0.377 4.337 3.960 -0.000 0.000 0.605 233 G C -0.283 174.560 174.900 -0.094 0.000 0.973 233 G CA -0.467 44.582 45.100 -0.085 0.000 0.774 233 G HN 1.186 nan 8.290 nan 0.000 0.422 234 A N 1.618 124.393 122.820 -0.075 0.000 2.490 234 A HA 0.940 5.260 4.320 -0.000 0.000 0.292 234 A C 0.024 177.594 177.584 -0.023 0.000 1.047 234 A CA 0.172 52.179 52.037 -0.049 0.000 0.632 234 A CB 0.359 19.317 19.000 -0.069 0.000 1.323 234 A HN 1.917 nan 8.150 nan 0.000 0.448 235 T N 2.642 117.199 114.554 0.006 0.000 2.738 235 T HA 0.471 4.821 4.350 -0.000 0.000 0.293 235 T C -2.415 172.293 174.700 0.012 0.000 0.913 235 T CA -0.808 61.296 62.100 0.008 0.000 1.103 235 T CB 0.261 69.136 68.868 0.011 0.000 0.880 235 T HN 0.364 nan 8.240 nan 0.000 0.526 236 P HA 0.149 nan 4.420 nan 0.000 0.235 236 P C -0.792 176.488 177.300 -0.033 0.000 1.720 236 P CA -0.169 62.913 63.100 -0.029 0.000 1.003 236 P CB -0.771 30.913 31.700 -0.025 0.000 1.968 237 S N 0.404 116.080 115.700 -0.040 0.000 2.582 237 S HA 0.429 4.899 4.470 -0.000 0.000 0.296 237 S C -1.142 173.431 174.600 -0.045 0.000 1.118 237 S CA -0.822 57.360 58.200 -0.029 0.000 0.947 237 S CB 0.403 63.621 63.200 0.031 0.000 1.131 237 S HN -0.076 nan 8.310 nan 0.000 0.453 238 L N 3.560 124.735 121.223 -0.079 0.000 2.333 238 L HA 0.683 5.023 4.340 -0.000 0.000 0.280 238 L C -2.416 174.509 176.870 0.091 0.000 1.004 238 L CA -1.682 53.128 54.840 -0.050 0.000 0.820 238 L CB 1.426 43.378 42.059 -0.179 0.000 1.247 238 L HN 0.392 nan 8.230 nan 0.000 0.416 239 P HA 0.283 nan 4.420 nan 0.000 0.272 239 P C -0.782 176.549 177.300 0.053 0.000 1.240 239 P CA -0.089 63.036 63.100 0.042 0.000 0.791 239 P CB 0.932 32.632 31.700 0.001 0.000 0.978 240 I N 0.552 121.106 120.570 -0.027 0.000 2.498 240 I HA 0.327 4.497 4.170 -0.000 0.000 0.290 240 I C -0.440 175.603 176.117 -0.123 0.000 1.032 240 I CA -0.312 60.942 61.300 -0.077 0.000 1.073 240 I CB 2.255 40.149 38.000 -0.176 0.000 1.251 240 I HN 0.178 nan 8.210 nan 0.000 0.426 241 T N 4.898 119.376 114.554 -0.126 0.000 2.879 241 T HA 0.467 4.817 4.350 -0.000 0.000 0.290 241 T C -0.520 174.047 174.700 -0.221 0.000 0.993 241 T CA -0.474 61.534 62.100 -0.152 0.000 0.975 241 T CB 2.201 71.003 68.868 -0.110 0.000 0.981 241 T HN 0.130 nan 8.240 nan 0.000 0.439 242 V N 3.234 122.952 119.914 -0.327 0.000 2.713 242 V HA 0.811 4.931 4.120 -0.000 0.000 0.307 242 V C -0.169 175.718 176.094 -0.345 0.000 1.052 242 V CA -0.370 61.674 62.300 -0.427 0.000 0.967 242 V CB 2.091 33.419 31.823 -0.826 0.000 1.019 242 V HN 1.148 nan 8.190 nan 0.000 0.459 243 T N 4.197 118.581 114.554 -0.284 0.000 3.032 243 T HA 0.702 5.051 4.350 -0.000 0.000 0.312 243 T C -0.889 173.754 174.700 -0.095 0.000 1.078 243 T CA -0.346 61.622 62.100 -0.219 0.000 1.028 243 T CB 1.367 70.046 68.868 -0.315 0.000 1.091 243 T HN 0.353 nan 8.240 nan 0.000 0.457 244 I N 1.267 121.837 120.570 0.000 0.000 2.730 244 I HA 0.813 4.983 4.170 -0.000 0.000 0.298 244 I C -0.646 175.642 176.117 0.285 0.000 1.089 244 I CA -1.324 60.043 61.300 0.112 0.000 1.041 244 I CB 2.292 40.228 38.000 -0.106 0.000 1.235 244 I HN 0.887 nan 8.210 nan 0.000 0.423 245 A N 5.842 128.798 122.820 0.227 0.000 2.476 245 A HA 0.776 5.096 4.320 -0.000 0.000 0.280 245 A C -2.861 174.740 177.584 0.029 0.000 1.081 245 A CA -1.395 50.642 52.037 -0.001 0.000 0.753 245 A CB 1.001 19.621 19.000 -0.633 0.000 1.248 245 A HN 0.307 nan 8.150 nan 0.000 0.424 246 P HA 0.519 nan 4.420 nan 0.000 0.275 246 P C -0.236 177.077 177.300 0.023 0.000 1.270 246 P CA -0.126 63.125 63.100 0.251 0.000 0.791 246 P CB 0.504 32.422 31.700 0.363 0.000 1.089 247 M N -2.475 117.087 119.600 -0.063 0.000 2.751 247 M HA 0.216 4.696 4.480 -0.000 0.000 0.276 247 M C -1.417 174.767 176.300 -0.194 0.000 1.002 247 M CA -0.489 54.751 55.300 -0.100 0.000 0.828 247 M CB 0.452 32.993 32.600 -0.098 0.000 1.752 247 M HN 0.494 nan 8.290 nan 0.000 0.556 248 C N 0.362 119.527 119.300 -0.225 0.000 4.507 248 C HA -0.125 4.335 4.460 -0.000 0.000 0.285 248 C C 0.927 175.490 174.990 -0.713 0.000 1.335 248 C CA 0.925 59.609 59.018 -0.557 0.000 1.953 248 C CB -3.394 24.120 27.740 -0.377 0.000 1.262 248 C HN 1.120 nan 8.230 nan 0.000 0.776 249 T N -0.214 114.049 114.554 -0.484 0.000 2.908 249 T HA 0.308 4.658 4.350 -0.000 0.000 0.325 249 T C -0.173 174.069 174.700 -0.762 0.000 1.092 249 T CA 0.497 62.257 62.100 -0.566 0.000 1.125 249 T CB 1.264 69.849 68.868 -0.472 0.000 1.016 249 T HN 0.662 nan 8.240 nan 0.000 0.550 250 E N 0.893 120.575 120.200 -0.864 0.000 2.565 250 E HA 0.314 4.664 4.350 -0.000 0.000 0.343 250 E C -1.527 174.799 176.600 -0.457 0.000 0.968 250 E CA -0.441 55.592 56.400 -0.612 0.000 0.773 250 E CB 0.541 29.974 29.700 -0.445 0.000 1.513 250 E HN 0.439 nan 8.360 nan 0.000 0.384 251 F N 1.023 120.851 119.950 -0.205 0.000 2.379 251 F HA 0.610 5.137 4.527 -0.000 0.000 0.332 251 F C 0.650 176.232 175.800 -0.362 0.000 1.096 251 F CA -0.961 56.858 58.000 -0.301 0.000 1.105 251 F CB 2.064 40.817 39.000 -0.412 0.000 1.189 251 F HN 0.128 nan 8.300 nan 0.000 0.515 252 S N 0.648 116.291 115.700 -0.094 0.000 2.668 252 S HA 0.572 5.042 4.470 -0.000 0.000 0.277 252 S C -0.443 174.145 174.600 -0.020 0.000 1.170 252 S CA -0.170 57.979 58.200 -0.085 0.000 0.994 252 S CB 0.965 64.146 63.200 -0.032 0.000 1.051 252 S HN 1.313 nan 8.310 nan 0.000 0.484 253 G N 4.637 113.432 108.800 -0.008 0.000 2.799 253 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.271 253 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.271 253 G C -0.247 174.766 174.900 0.187 0.000 1.067 253 G CA -0.110 45.034 45.100 0.073 0.000 1.251 253 G HN 0.815 nan 8.290 nan 0.000 0.560 254 I N 1.329 122.055 120.570 0.260 0.000 3.138 254 I HA 0.690 4.860 4.170 -0.000 0.000 0.288 254 I C 0.811 177.026 176.117 0.165 0.000 1.148 254 I CA 0.135 61.657 61.300 0.369 0.000 1.315 254 I CB 0.838 38.986 38.000 0.247 0.000 1.426 254 I HN 1.032 nan 8.210 nan 0.000 0.615 255 R N 1.640 122.219 120.500 0.133 0.000 3.444 255 R HA -0.049 4.291 4.340 -0.000 0.000 0.266 255 R C -0.160 176.270 176.300 0.216 0.000 0.888 255 R CA 0.052 56.221 56.100 0.115 0.000 0.788 255 R CB -0.742 29.620 30.300 0.103 0.000 1.462 255 R HN 0.552 nan 8.270 nan 0.000 0.502 256 S N 0.258 116.050 115.700 0.154 0.000 2.481 256 S HA -0.300 4.170 4.470 -0.000 0.000 0.291 256 S C 0.553 175.264 174.600 0.185 0.000 0.970 256 S CA 2.094 60.387 58.200 0.154 0.000 0.968 256 S CB -1.039 62.207 63.200 0.077 0.000 0.706 256 S HN 0.788 nan 8.310 nan 0.000 0.518 257 K N 0.568 121.139 120.400 0.284 0.000 7.548 257 K HA -0.178 4.142 4.320 -0.000 0.000 0.614 257 K C -0.722 175.814 176.600 -0.106 0.000 2.594 257 K CA 0.899 57.119 56.287 -0.113 0.000 1.990 257 K CB -0.947 31.243 32.500 -0.517 0.000 2.036 257 K HN 0.192 nan 8.250 nan 0.000 0.281 258 S N 3.338 118.973 115.700 -0.109 0.000 2.632 258 S HA 0.640 5.110 4.470 -0.000 0.000 0.271 258 S C 0.051 174.521 174.600 -0.218 0.000 1.260 258 S CA -0.571 57.601 58.200 -0.047 0.000 1.010 258 S CB 0.743 64.038 63.200 0.158 0.000 0.965 258 S HN 0.425 nan 8.310 nan 0.000 0.534 259 I N 1.929 122.406 120.570 -0.155 0.000 2.411 259 I HA 0.295 4.465 4.170 -0.000 0.000 0.284 259 I C -0.303 175.709 176.117 -0.176 0.000 1.012 259 I CA -0.509 60.664 61.300 -0.212 0.000 1.119 259 I CB 1.595 39.500 38.000 -0.159 0.000 1.261 259 I HN 0.499 nan 8.210 nan 0.000 0.448 260 V N 5.134 124.927 119.914 -0.201 0.000 2.612 260 V HA 0.721 4.841 4.120 -0.000 0.000 0.301 260 V C -2.383 173.546 176.094 -0.275 0.000 1.046 260 V CA -2.333 59.860 62.300 -0.178 0.000 0.946 260 V CB 0.973 32.838 31.823 0.069 0.000 1.003 260 V HN 0.509 nan 8.190 nan 0.000 0.459 261 P HA 0.109 nan 4.420 nan 0.000 0.256 261 P C -0.176 176.948 177.300 -0.294 0.000 1.173 261 P CA 0.935 63.742 63.100 -0.488 0.000 0.768 261 P CB 0.090 31.303 31.700 -0.812 0.000 0.758 262 Q N 0.000 119.677 119.800 -0.206 0.000 2.315 262 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 262 Q CA 0.000 55.725 55.803 -0.130 0.000 1.022 262 Q CB 0.000 28.685 28.738 -0.089 0.000 1.108 262 Q HN 0.000 nan 8.270 nan 0.000 0.481