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 2o2u_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIGSGXX GIVCAAYDAV LDRNVAIKKL DATA SEQUENCE SRPFQNQTHA KRAYRELVLM KCVNHKNIIS LLNVFTPQKT LEEFQDVYLV DATA SEQUENCE MELMDANLCQ VIQMELDHER MSYLLYQMLC GIKHLHSAGI IHRDLKPSNI DATA SEQUENCE VVKSDCTLKI LDFGLAXXXX XXXXXXXXXV TRYYRAPEVI LGMGYKENVD DATA SEQUENCE IWSVGCIMGE MVRHKILFPG RDYIDQWNKV IEQLGTPCPE FMKKLQPTVR DATA SEQUENCE NYVENRPKYA GLTFPKLFPD SLFPADSEHN KLKASQARDL LSKMLVIDPA DATA SEQUENCE KRISVDDALQ HPYINVWYXX XXXXXXXXXX XXXXXXXXXH TIEEWKELIY DATA SEQUENCE KEVMN 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 46 N HA 0.000 nan 4.740 nan 0.000 0.220 46 N C 0.000 175.523 175.510 0.021 0.000 1.280 46 N CA 0.000 53.100 53.050 0.084 0.000 0.885 46 N CB 0.000 38.558 38.487 0.118 0.000 1.341 47 Q N 1.272 121.042 119.800 -0.050 0.000 2.392 47 Q HA 0.282 4.585 4.340 -0.061 0.000 0.203 47 Q C -0.350 175.344 176.000 -0.509 0.000 0.917 47 Q CA 0.711 56.312 55.803 -0.337 0.000 0.939 47 Q CB 0.390 28.794 28.738 -0.557 0.000 1.063 47 Q HN 0.461 nan 8.270 nan 0.000 0.516 48 F N -0.596 119.374 119.950 0.034 0.000 2.613 48 F HA 0.475 4.966 4.527 -0.061 0.000 0.342 48 F C -0.290 175.621 175.800 0.185 0.000 1.066 48 F CA -1.356 56.675 58.000 0.051 0.000 1.002 48 F CB 1.153 40.155 39.000 0.004 0.000 1.319 48 F HN -0.109 nan 8.300 nan 0.000 0.495 49 Y N -2.178 118.260 120.300 0.229 0.000 2.670 49 Y HA 0.782 5.295 4.550 -0.061 0.000 0.334 49 Y C -1.462 174.533 175.900 0.159 0.000 1.185 49 Y CA -1.570 56.621 58.100 0.152 0.000 1.053 49 Y CB 1.087 39.605 38.460 0.096 0.000 1.298 49 Y HN 0.388 nan 8.280 nan 0.000 0.459 50 S N 1.002 116.777 115.700 0.125 0.000 2.536 50 S HA 0.826 5.259 4.470 -0.061 0.000 0.298 50 S C -1.577 173.100 174.600 0.128 0.000 1.083 50 S CA -0.748 57.480 58.200 0.047 0.000 0.995 50 S CB 1.830 65.084 63.200 0.091 0.000 1.058 50 S HN 0.863 nan 8.310 nan 0.000 0.488 51 V N 2.075 122.053 119.914 0.107 0.000 2.969 51 V HA 0.417 4.500 4.120 -0.061 0.000 0.304 51 V C -1.607 174.580 176.094 0.155 0.000 1.192 51 V CA -0.719 61.672 62.300 0.153 0.000 0.962 51 V CB 2.187 34.127 31.823 0.194 0.000 1.045 51 V HN 0.832 nan 8.190 nan 0.000 0.428 52 E N 3.299 123.577 120.200 0.129 0.000 2.283 52 E HA 0.377 4.691 4.350 -0.061 0.000 0.278 52 E C 0.065 176.726 176.600 0.102 0.000 1.027 52 E CA 0.007 56.480 56.400 0.122 0.000 0.843 52 E CB 1.797 31.550 29.700 0.089 0.000 1.062 52 E HN 0.815 nan 8.360 nan 0.000 0.401 53 V N -0.852 119.132 119.914 0.116 0.000 2.838 53 V HA 0.565 4.649 4.120 -0.061 0.000 0.363 53 V C 0.501 176.634 176.094 0.065 0.000 1.324 53 V CA -0.078 62.257 62.300 0.058 0.000 1.220 53 V CB 0.073 31.880 31.823 -0.027 0.000 1.328 53 V HN 0.708 nan 8.190 nan 0.000 0.595 54 G N 0.868 109.708 108.800 0.066 0.000 2.970 54 G HA2 -0.047 3.876 3.960 -0.061 0.000 0.249 54 G HA3 -0.047 3.876 3.960 -0.061 0.000 0.249 54 G C -0.064 174.871 174.900 0.059 0.000 1.113 54 G CA -0.083 45.049 45.100 0.053 0.000 1.119 54 G HN 0.677 nan 8.290 nan 0.000 0.552 55 D N -1.927 118.507 120.400 0.057 0.000 2.705 55 D HA -0.190 4.414 4.640 -0.061 0.000 0.187 55 D C 0.722 177.056 176.300 0.056 0.000 1.015 55 D CA 1.866 55.894 54.000 0.046 0.000 1.030 55 D CB -1.459 39.358 40.800 0.029 0.000 1.100 55 D HN 0.885 nan 8.370 nan 0.000 0.439 56 S N 0.801 116.559 115.700 0.098 0.000 2.422 56 S HA 0.413 4.847 4.470 -0.061 0.000 0.298 56 S C 0.178 174.896 174.600 0.196 0.000 1.118 56 S CA -0.335 57.943 58.200 0.131 0.000 1.083 56 S CB 1.782 65.115 63.200 0.220 0.000 0.971 56 S HN 0.065 nan 8.310 nan 0.000 0.478 57 T N 4.122 118.746 114.554 0.118 0.000 2.743 57 T HA 0.349 4.662 4.350 -0.061 0.000 0.293 57 T C -0.525 174.280 174.700 0.175 0.000 0.945 57 T CA -0.093 62.095 62.100 0.146 0.000 1.030 57 T CB -0.191 68.722 68.868 0.076 0.000 0.912 57 T HN 0.349 nan 8.240 nan 0.000 0.483 58 F N 2.770 122.776 119.950 0.093 0.000 2.334 58 F HA 0.283 4.774 4.527 -0.061 0.000 0.367 58 F C 0.986 176.788 175.800 0.003 0.000 1.115 58 F CA -0.688 57.405 58.000 0.155 0.000 1.116 58 F CB 0.898 39.973 39.000 0.125 0.000 1.230 58 F HN 0.389 nan 8.300 nan 0.000 0.484 59 T N 4.853 119.450 114.554 0.071 0.000 2.762 59 T HA 0.533 4.846 4.350 -0.061 0.000 0.303 59 T C -0.234 174.343 174.700 -0.204 0.000 0.977 59 T CA -0.478 61.580 62.100 -0.071 0.000 0.961 59 T CB 0.388 69.239 68.868 -0.029 0.000 0.944 59 T HN 0.388 nan 8.240 nan 0.000 0.481 60 V N 1.952 121.774 119.914 -0.154 0.000 3.074 60 V HA 0.678 4.762 4.120 -0.061 0.000 0.314 60 V C -0.144 175.985 176.094 0.059 0.000 1.117 60 V CA -1.572 60.745 62.300 0.028 0.000 1.014 60 V CB 1.307 33.201 31.823 0.120 0.000 1.057 60 V HN 0.714 nan 8.190 nan 0.000 0.438 61 L N 1.911 123.010 121.223 -0.206 0.000 2.543 61 L HA 0.165 4.468 4.340 -0.061 0.000 0.285 61 L C 1.785 178.598 176.870 -0.095 0.000 1.236 61 L CA 0.202 54.777 54.840 -0.443 0.000 0.871 61 L CB 0.251 41.890 42.059 -0.700 0.000 1.121 61 L HN 0.812 nan 8.230 nan 0.000 0.501 62 K N 2.221 122.567 120.400 -0.089 0.000 2.280 62 K HA -0.181 4.102 4.320 -0.061 0.000 0.202 62 K C 1.924 178.491 176.600 -0.056 0.000 1.047 62 K CA 1.264 57.594 56.287 0.071 0.000 0.942 62 K CB -0.109 32.361 32.500 -0.049 0.000 0.739 62 K HN 0.581 nan 8.250 nan 0.000 0.457 63 R N 0.251 120.582 120.500 -0.281 0.000 2.120 63 R HA -0.123 4.181 4.340 -0.061 0.000 0.234 63 R C 0.121 176.204 176.300 -0.361 0.000 1.123 63 R CA 0.979 56.828 56.100 -0.419 0.000 0.975 63 R CB -0.607 29.280 30.300 -0.689 0.000 0.866 63 R HN 0.043 nan 8.270 nan 0.000 0.446 64 Y N 2.287 122.595 120.300 0.013 0.000 2.436 64 Y HA 0.265 4.778 4.550 -0.061 0.000 0.343 64 Y C 0.327 176.338 175.900 0.185 0.000 1.008 64 Y CA -0.529 57.611 58.100 0.066 0.000 1.241 64 Y CB 0.671 39.183 38.460 0.087 0.000 1.153 64 Y HN 0.014 nan 8.280 nan 0.000 0.521 65 Q N 2.221 122.202 119.800 0.303 0.000 2.387 65 Q HA 0.214 4.518 4.340 -0.061 0.000 0.273 65 Q C -0.150 176.006 176.000 0.260 0.000 1.089 65 Q CA -0.906 55.068 55.803 0.285 0.000 0.824 65 Q CB 2.152 31.045 28.738 0.259 0.000 1.367 65 Q HN 0.857 nan 8.270 nan 0.000 0.443 66 N N 1.567 120.389 118.700 0.204 0.000 2.681 66 N HA -0.210 4.494 4.740 -0.061 0.000 0.259 66 N C -1.247 174.331 175.510 0.114 0.000 1.066 66 N CA -0.179 52.953 53.050 0.138 0.000 0.717 66 N CB -0.382 38.170 38.487 0.108 0.000 0.885 66 N HN 0.339 nan 8.380 nan 0.000 0.547 67 L N 1.788 123.073 121.223 0.103 0.000 2.456 67 L HA 0.270 4.574 4.340 -0.061 0.000 0.272 67 L C 0.726 177.582 176.870 -0.024 0.000 1.189 67 L CA 1.225 56.072 54.840 0.012 0.000 0.846 67 L CB 0.759 42.787 42.059 -0.052 0.000 1.111 67 L HN 0.263 nan 8.230 nan 0.000 0.475 68 K N 3.234 123.596 120.400 -0.064 0.000 2.550 68 K HA 0.463 4.747 4.320 -0.061 0.000 0.252 68 K C -2.730 173.816 176.600 -0.091 0.000 0.943 68 K CA -1.645 54.609 56.287 -0.056 0.000 0.806 68 K CB 2.192 34.681 32.500 -0.017 0.000 1.289 68 K HN 0.176 nan 8.250 nan 0.000 0.435 69 P HA 0.180 nan 4.420 nan 0.000 0.271 69 P C 0.037 177.310 177.300 -0.046 0.000 1.218 69 P CA -0.221 62.829 63.100 -0.084 0.000 0.780 69 P CB 0.454 32.122 31.700 -0.054 0.000 0.901 70 I N -1.730 118.818 120.570 -0.036 0.000 4.887 70 I HA 0.547 4.680 4.170 -0.061 0.000 0.349 70 I C 0.356 176.467 176.117 -0.010 0.000 1.266 70 I CA -0.165 61.124 61.300 -0.019 0.000 1.376 70 I CB 0.824 38.814 38.000 -0.017 0.000 1.556 70 I HN 0.387 nan 8.210 nan 0.000 0.530 71 G N 0.566 109.363 108.800 -0.005 0.000 2.616 71 G HA2 0.487 4.410 3.960 -0.061 0.000 0.294 71 G HA3 0.487 4.410 3.960 -0.061 0.000 0.294 71 G C -1.550 173.358 174.900 0.013 0.000 1.489 71 G CA -0.224 44.878 45.100 0.003 0.000 0.836 71 G HN -0.011 nan 8.290 nan 0.000 0.527 72 S N -0.230 115.477 115.700 0.011 0.000 2.387 72 S HA 0.630 5.063 4.470 -0.061 0.000 0.211 72 S C 0.392 174.995 174.600 0.005 0.000 1.055 72 S CA 0.215 58.422 58.200 0.013 0.000 1.133 72 S CB 0.040 63.253 63.200 0.021 0.000 1.235 72 S HN 1.517 nan 8.310 nan 0.000 0.425 77 I N 2.352 122.943 120.570 0.036 0.000 2.385 77 I HA 0.699 4.833 4.170 -0.061 0.000 0.294 77 I C -0.258 176.026 176.117 0.278 0.000 0.988 77 I CA -1.026 60.376 61.300 0.170 0.000 1.265 77 I CB 0.935 39.110 38.000 0.293 0.000 1.388 77 I HN 0.013 nan 8.210 nan 0.000 0.480 78 V N 4.799 124.823 119.914 0.184 0.000 2.709 78 V HA 0.487 4.570 4.120 -0.061 0.000 0.308 78 V C -0.374 175.708 176.094 -0.018 0.000 1.062 78 V CA -0.412 61.960 62.300 0.119 0.000 0.901 78 V CB 2.366 34.219 31.823 0.050 0.000 1.003 78 V HN 0.917 nan 8.190 nan 0.000 0.425 79 C N 2.884 122.134 119.300 -0.083 0.000 2.707 79 C HA 0.892 5.315 4.460 -0.061 0.000 0.313 79 C C 0.606 175.547 174.990 -0.082 0.000 1.209 79 C CA -0.664 58.240 59.018 -0.191 0.000 1.635 79 C CB 1.590 29.061 27.740 -0.449 0.000 2.206 79 C HN 1.046 nan 8.230 nan 0.000 0.485 80 A N 1.778 124.562 122.820 -0.061 0.000 2.304 80 A HA 0.912 5.195 4.320 -0.061 0.000 0.301 80 A C -0.191 177.399 177.584 0.011 0.000 1.132 80 A CA 0.099 52.130 52.037 -0.010 0.000 0.819 80 A CB 0.572 19.576 19.000 0.005 0.000 1.094 80 A HN 1.664 nan 8.150 nan 0.000 0.492 81 A N 0.340 123.199 122.820 0.064 0.000 2.612 81 A HA 0.576 4.859 4.320 -0.061 0.000 0.293 81 A C -1.517 176.193 177.584 0.210 0.000 1.075 81 A CA -0.497 51.620 52.037 0.135 0.000 0.680 81 A CB 0.558 19.645 19.000 0.144 0.000 1.279 81 A HN 1.424 nan 8.150 nan 0.000 0.411 82 Y N 1.291 121.662 120.300 0.120 0.000 2.313 82 Y HA 0.521 5.034 4.550 -0.061 0.000 0.332 82 Y C -0.351 175.652 175.900 0.173 0.000 1.071 82 Y CA -0.491 57.678 58.100 0.115 0.000 1.169 82 Y CB 1.140 39.642 38.460 0.071 0.000 1.192 82 Y HN 0.642 nan 8.280 nan 0.000 0.487 83 D N 5.084 125.204 120.400 -0.467 0.000 2.454 83 D HA 0.321 4.925 4.640 -0.061 0.000 0.225 83 D C 0.680 176.491 176.300 -0.816 0.000 1.081 83 D CA 0.147 53.913 54.000 -0.390 0.000 0.864 83 D CB 1.183 41.977 40.800 -0.010 0.000 1.040 83 D HN 0.777 nan 8.370 nan 0.000 0.517 84 A N 3.166 125.570 122.820 -0.693 0.000 1.986 84 A HA -0.165 4.118 4.320 -0.061 0.000 0.220 84 A C 2.049 179.462 177.584 -0.285 0.000 1.171 84 A CA 1.625 53.390 52.037 -0.454 0.000 0.640 84 A CB -0.329 18.572 19.000 -0.165 0.000 0.811 84 A HN 0.493 nan 8.150 nan 0.000 0.451 85 V N -0.629 119.116 119.914 -0.282 0.000 2.488 85 V HA -0.116 3.967 4.120 -0.061 0.000 0.246 85 V C 2.242 178.257 176.094 -0.131 0.000 1.046 85 V CA 1.626 63.816 62.300 -0.182 0.000 1.053 85 V CB -0.457 31.249 31.823 -0.194 0.000 0.679 85 V HN 0.562 nan 8.190 nan 0.000 0.458 86 L N -0.397 120.736 121.223 -0.149 0.000 2.567 86 L HA 0.188 4.492 4.340 -0.061 0.000 0.225 86 L C 0.896 177.733 176.870 -0.055 0.000 1.119 86 L CA 0.355 55.149 54.840 -0.077 0.000 0.871 86 L CB -0.234 41.802 42.059 -0.039 0.000 1.036 86 L HN 0.391 nan 8.230 nan 0.000 0.459 87 D N 1.947 122.278 120.400 -0.115 0.000 2.697 87 D HA -0.221 4.383 4.640 -0.061 0.000 0.235 87 D C 0.267 176.657 176.300 0.151 0.000 1.167 87 D CA 0.837 54.877 54.000 0.067 0.000 0.656 87 D CB -0.210 40.668 40.800 0.130 0.000 1.025 87 D HN 0.648 nan 8.370 nan 0.000 0.419 88 R N -1.430 119.109 120.500 0.065 0.000 2.747 88 R HA 0.564 4.868 4.340 -0.061 0.000 0.272 88 R C -1.012 175.373 176.300 0.141 0.000 1.032 88 R CA -1.093 55.093 56.100 0.144 0.000 0.896 88 R CB 0.564 30.915 30.300 0.085 0.000 1.253 88 R HN -0.097 nan 8.270 nan 0.000 0.461 89 N N 0.336 119.131 118.700 0.157 0.000 2.498 89 N HA 0.434 5.138 4.740 -0.061 0.000 0.287 89 N C -0.493 175.074 175.510 0.096 0.000 1.097 89 N CA -0.419 52.719 53.050 0.148 0.000 0.973 89 N CB 2.039 40.607 38.487 0.135 0.000 1.153 89 N HN 0.496 nan 8.380 nan 0.000 0.472 90 V N -2.055 117.913 119.914 0.091 0.000 3.102 90 V HA 0.963 5.046 4.120 -0.061 0.000 0.312 90 V C -0.466 175.642 176.094 0.024 0.000 1.135 90 V CA -1.199 61.134 62.300 0.055 0.000 1.022 90 V CB 1.482 33.337 31.823 0.053 0.000 1.056 90 V HN 0.675 nan 8.190 nan 0.000 0.436 91 A N 2.817 125.640 122.820 0.005 0.000 2.324 91 A HA 0.938 5.221 4.320 -0.061 0.000 0.330 91 A C -0.692 176.883 177.584 -0.014 0.000 1.165 91 A CA -0.717 51.319 52.037 -0.002 0.000 0.813 91 A CB 0.797 19.800 19.000 0.005 0.000 1.197 91 A HN 0.939 nan 8.150 nan 0.000 0.484 92 I N 1.567 122.142 120.570 0.008 0.000 2.447 92 I HA 0.389 4.522 4.170 -0.061 0.000 0.287 92 I C -0.137 176.097 176.117 0.195 0.000 1.023 92 I CA -0.349 60.998 61.300 0.079 0.000 1.083 92 I CB 2.082 40.157 38.000 0.124 0.000 1.245 92 I HN 0.698 nan 8.210 nan 0.000 0.434 93 K N 6.535 127.025 120.400 0.150 0.000 2.244 93 K HA 0.459 4.742 4.320 -0.061 0.000 0.260 93 K C -0.911 175.680 176.600 -0.016 0.000 0.951 93 K CA -0.804 55.556 56.287 0.122 0.000 0.826 93 K CB 1.643 34.161 32.500 0.031 0.000 1.108 93 K HN 0.510 nan 8.250 nan 0.000 0.433 94 K N 6.329 126.634 120.400 -0.158 0.000 2.293 94 K HA 0.258 4.541 4.320 -0.061 0.000 0.267 94 K C -0.951 175.361 176.600 -0.481 0.000 1.010 94 K CA -0.584 55.289 56.287 -0.690 0.000 0.875 94 K CB 0.633 32.406 32.500 -1.211 0.000 1.106 94 K HN 0.589 nan 8.250 nan 0.000 0.450 95 L N 3.540 124.489 121.223 -0.457 0.000 2.278 95 L HA 0.190 4.493 4.340 -0.061 0.000 0.287 95 L C 0.026 176.671 176.870 -0.375 0.000 1.072 95 L CA -0.498 54.156 54.840 -0.311 0.000 0.819 95 L CB 1.339 43.278 42.059 -0.200 0.000 1.176 95 L HN 0.584 nan 8.230 nan 0.000 0.435 96 S N 3.848 119.356 115.700 -0.319 0.000 2.455 96 S HA 0.199 4.632 4.470 -0.061 0.000 0.278 96 S C 0.392 174.744 174.600 -0.414 0.000 1.216 96 S CA -0.560 57.435 58.200 -0.343 0.000 1.055 96 S CB 0.250 63.290 63.200 -0.267 0.000 0.939 96 S HN 0.585 nan 8.310 nan 0.000 0.494 97 R N 1.876 122.037 120.500 -0.565 0.000 2.955 97 R HA -0.144 4.159 4.340 -0.061 0.000 0.239 97 R C -2.041 173.642 176.300 -1.029 0.000 0.848 97 R CA 0.220 55.699 56.100 -1.035 0.000 0.586 97 R CB -1.316 28.474 30.300 -0.850 0.000 1.098 97 R HN 0.538 nan 8.270 nan 0.000 0.499 98 P HA -0.160 nan 4.420 nan 0.000 0.236 98 P C 0.311 177.509 177.300 -0.169 0.000 1.172 98 P CA 1.112 64.064 63.100 -0.245 0.000 0.759 98 P CB -0.127 31.531 31.700 -0.069 0.000 0.843 99 F N -0.831 119.055 119.950 -0.106 0.000 2.772 99 F HA 0.342 4.833 4.527 -0.061 0.000 0.302 99 F C 1.786 177.534 175.800 -0.086 0.000 1.136 99 F CA -0.890 57.072 58.000 -0.063 0.000 1.322 99 F CB -1.172 37.842 39.000 0.022 0.000 0.967 99 F HN -0.164 nan 8.300 nan 0.000 0.513 100 Q N 1.703 121.307 119.800 -0.327 0.000 2.436 100 Q HA -0.007 4.297 4.340 -0.061 0.000 0.209 100 Q C -0.634 175.282 176.000 -0.139 0.000 0.965 100 Q CA 0.960 56.601 55.803 -0.270 0.000 0.910 100 Q CB -0.613 27.866 28.738 -0.433 0.000 0.980 100 Q HN 0.724 nan 8.270 nan 0.000 0.491 101 N N -2.383 116.269 118.700 -0.081 0.000 3.348 101 N HA -0.019 4.685 4.740 -0.061 0.000 0.233 101 N C -0.320 175.204 175.510 0.025 0.000 1.440 101 N CA -0.604 52.445 53.050 -0.001 0.000 0.887 101 N CB 0.588 39.059 38.487 -0.026 0.000 1.410 101 N HN -0.204 nan 8.380 nan 0.000 0.502 102 Q N -0.272 119.583 119.800 0.092 0.000 2.096 102 Q HA -0.126 4.177 4.340 -0.061 0.000 0.208 102 Q C 1.139 177.117 176.000 -0.036 0.000 0.993 102 Q CA 2.932 58.806 55.803 0.118 0.000 0.862 102 Q CB -0.649 28.216 28.738 0.212 0.000 0.915 102 Q HN 0.788 nan 8.270 nan 0.000 0.416 103 T N -0.657 113.904 114.554 0.012 0.000 2.545 103 T HA -0.203 4.110 4.350 -0.061 0.000 0.261 103 T C 1.353 176.015 174.700 -0.064 0.000 1.097 103 T CA 1.705 63.801 62.100 -0.007 0.000 1.189 103 T CB -0.654 68.239 68.868 0.041 0.000 0.863 103 T HN 0.440 nan 8.240 nan 0.000 0.405 104 H N 1.026 120.006 119.070 -0.150 0.000 2.292 104 H HA -0.084 4.436 4.556 -0.061 0.000 0.292 104 H C 2.342 177.524 175.328 -0.243 0.000 1.100 104 H CA 1.888 57.832 56.048 -0.173 0.000 1.238 104 H CB -0.653 29.006 29.762 -0.171 0.000 1.355 104 H HN 0.411 nan 8.280 nan 0.000 0.484 105 A N 0.212 122.898 122.820 -0.223 0.000 1.930 105 A HA -0.164 4.120 4.320 -0.061 0.000 0.217 105 A C 2.221 179.274 177.584 -0.886 0.000 1.175 105 A CA 1.664 53.390 52.037 -0.518 0.000 0.627 105 A CB -0.373 18.174 19.000 -0.754 0.000 0.815 105 A HN 0.381 nan 8.150 nan 0.000 0.443 106 K N -0.291 119.586 120.400 -0.871 0.000 2.025 106 K HA -0.152 4.132 4.320 -0.061 0.000 0.207 106 K C 2.362 178.809 176.600 -0.254 0.000 1.049 106 K CA 1.511 57.397 56.287 -0.669 0.000 0.933 106 K CB -0.188 32.154 32.500 -0.265 0.000 0.714 106 K HN 0.470 nan 8.250 nan 0.000 0.438 107 R N 0.256 120.643 120.500 -0.189 0.000 2.070 107 R HA -0.118 4.185 4.340 -0.061 0.000 0.233 107 R C 2.125 178.372 176.300 -0.089 0.000 1.137 107 R CA 1.578 57.610 56.100 -0.113 0.000 0.945 107 R CB -0.477 29.748 30.300 -0.124 0.000 0.845 107 R HN 0.223 nan 8.270 nan 0.000 0.430 108 A N 0.298 123.059 122.820 -0.098 0.000 1.892 108 A HA -0.249 4.034 4.320 -0.061 0.000 0.218 108 A C 2.103 179.695 177.584 0.015 0.000 1.188 108 A CA 1.597 53.613 52.037 -0.035 0.000 0.631 108 A CB -1.035 17.961 19.000 -0.007 0.000 0.822 108 A HN 0.672 nan 8.150 nan 0.000 0.447 109 Y N 0.187 120.427 120.300 -0.100 0.000 2.133 109 Y HA -0.193 4.320 4.550 -0.061 0.000 0.287 109 Y C 2.555 178.444 175.900 -0.018 0.000 1.134 109 Y CA 2.212 60.304 58.100 -0.014 0.000 1.133 109 Y CB -0.509 37.973 38.460 0.036 0.000 0.987 109 Y HN 0.305 nan 8.280 nan 0.000 0.502 110 R N 0.443 120.882 120.500 -0.102 0.000 2.103 110 R HA -0.199 4.104 4.340 -0.061 0.000 0.242 110 R C 2.067 178.201 176.300 -0.277 0.000 1.142 110 R CA 2.243 58.228 56.100 -0.191 0.000 0.960 110 R CB -0.279 29.987 30.300 -0.056 0.000 0.858 110 R HN 0.520 nan 8.270 nan 0.000 0.439 111 E N 0.032 120.132 120.200 -0.168 0.000 2.216 111 E HA -0.159 4.154 4.350 -0.061 0.000 0.192 111 E C 1.892 178.405 176.600 -0.144 0.000 0.988 111 E CA 0.540 56.867 56.400 -0.121 0.000 0.834 111 E CB 0.005 29.743 29.700 0.063 0.000 0.772 111 E HN 0.220 nan 8.360 nan 0.000 0.479 112 L N 0.854 121.985 121.223 -0.153 0.000 2.027 112 L HA -0.142 4.162 4.340 -0.061 0.000 0.206 112 L C 2.199 178.946 176.870 -0.206 0.000 1.074 112 L CA 1.358 56.122 54.840 -0.127 0.000 0.745 112 L CB -0.469 41.543 42.059 -0.078 0.000 0.898 112 L HN -0.097 nan 8.230 nan 0.000 0.433 113 V N -0.135 119.565 119.914 -0.355 0.000 2.223 113 V HA -0.335 3.749 4.120 -0.061 0.000 0.244 113 V C 2.570 178.487 176.094 -0.295 0.000 1.045 113 V CA 2.213 64.308 62.300 -0.342 0.000 1.000 113 V CB -0.767 30.781 31.823 -0.458 0.000 0.635 113 V HN 0.422 nan 8.190 nan 0.000 0.445 114 L N -1.005 119.954 121.223 -0.439 0.000 2.013 114 L HA -0.313 3.991 4.340 -0.061 0.000 0.212 114 L C 2.598 179.201 176.870 -0.444 0.000 1.073 114 L CA 2.340 56.821 54.840 -0.597 0.000 0.753 114 L CB -0.672 40.660 42.059 -1.211 0.000 0.890 114 L HN 0.339 nan 8.230 nan 0.000 0.432 115 M N -0.117 119.276 119.600 -0.345 0.000 2.144 115 M HA -0.280 4.163 4.480 -0.061 0.000 0.260 115 M C 2.344 178.692 176.300 0.080 0.000 1.067 115 M CA 1.853 57.224 55.300 0.118 0.000 1.095 115 M CB -0.063 32.644 32.600 0.178 0.000 1.365 115 M HN 0.101 nan 8.290 nan 0.000 0.406 116 K N -0.899 119.496 120.400 -0.008 0.000 2.044 116 K HA -0.163 4.121 4.320 -0.061 0.000 0.204 116 K C 2.211 178.815 176.600 0.008 0.000 1.049 116 K CA 1.456 57.746 56.287 0.006 0.000 0.945 116 K CB -0.325 32.165 32.500 -0.018 0.000 0.724 116 K HN 0.617 nan 8.250 nan 0.000 0.440 117 C N 0.885 120.164 119.300 -0.035 0.000 2.435 117 C HA 0.137 4.560 4.460 -0.061 0.000 0.279 117 C C 0.857 175.869 174.990 0.037 0.000 1.321 117 C CA -0.372 58.634 59.018 -0.021 0.000 1.752 117 C CB -0.372 27.325 27.740 -0.072 0.000 1.959 117 C HN 0.093 nan 8.230 nan 0.000 0.500 118 V N 3.431 123.390 119.914 0.076 0.000 2.509 118 V HA 0.354 4.437 4.120 -0.061 0.000 0.284 118 V C -0.516 175.703 176.094 0.209 0.000 1.047 118 V CA -0.073 62.346 62.300 0.198 0.000 0.952 118 V CB 1.227 33.247 31.823 0.327 0.000 0.988 118 V HN 0.496 nan 8.190 nan 0.000 0.469 119 N N 3.559 122.399 118.700 0.234 0.000 2.577 119 N HA 0.357 5.060 4.740 -0.061 0.000 0.275 119 N C -1.361 174.151 175.510 0.004 0.000 1.091 119 N CA -0.379 52.744 53.050 0.122 0.000 0.843 119 N CB 1.388 39.928 38.487 0.088 0.000 1.295 119 N HN 0.782 nan 8.380 nan 0.000 0.530 120 H N 1.547 120.515 119.070 -0.170 0.000 3.038 120 H HA 0.080 4.599 4.556 -0.062 0.000 0.362 120 H C 0.374 175.593 175.328 -0.181 0.000 1.167 120 H CA -0.375 55.470 56.048 -0.338 0.000 1.197 120 H CB 1.984 31.354 29.762 -0.654 0.000 1.840 120 H HN 0.431 nan 8.280 nan 0.000 0.540 121 K N 2.272 122.449 120.400 -0.372 0.000 2.209 121 K HA -0.085 4.199 4.320 -0.061 0.000 0.204 121 K C 0.049 176.665 176.600 0.026 0.000 1.048 121 K CA 1.821 58.025 56.287 -0.137 0.000 0.940 121 K CB 0.035 32.422 32.500 -0.187 0.000 0.729 121 K HN 0.360 nan 8.250 nan 0.000 0.451 122 N N 0.456 119.321 118.700 0.275 0.000 2.276 122 N HA 0.164 4.868 4.740 -0.061 0.000 0.212 122 N C -0.982 174.500 175.510 -0.047 0.000 1.127 122 N CA -0.170 52.915 53.050 0.059 0.000 0.834 122 N CB 0.476 38.950 38.487 -0.022 0.000 1.014 122 N HN 0.093 nan 8.380 nan 0.000 0.491 123 I N 1.474 122.039 120.570 -0.008 0.000 2.569 123 I HA 0.288 4.422 4.170 -0.061 0.000 0.290 123 I C -0.037 176.058 176.117 -0.037 0.000 1.088 123 I CA -1.293 59.960 61.300 -0.078 0.000 1.047 123 I CB 1.442 39.420 38.000 -0.035 0.000 1.237 123 I HN -0.096 nan 8.210 nan 0.000 0.421 124 I N 4.290 124.813 120.570 -0.078 0.000 2.993 124 I HA 0.104 4.237 4.170 -0.061 0.000 0.301 124 I C 0.806 176.959 176.117 0.060 0.000 1.229 124 I CA 0.823 62.114 61.300 -0.014 0.000 1.435 124 I CB -0.195 37.799 38.000 -0.009 0.000 1.328 124 I HN 0.700 nan 8.210 nan 0.000 0.584 125 S N 4.780 120.516 115.700 0.060 0.000 2.569 125 S HA 0.767 5.201 4.470 -0.061 0.000 0.280 125 S C -0.713 173.929 174.600 0.070 0.000 1.111 125 S CA -1.167 57.084 58.200 0.085 0.000 0.887 125 S CB 1.283 64.529 63.200 0.076 0.000 1.095 125 S HN 0.520 nan 8.310 nan 0.000 0.476 126 L N 1.823 123.093 121.223 0.078 0.000 2.349 126 L HA 0.361 4.664 4.340 -0.061 0.000 0.275 126 L C 0.694 177.610 176.870 0.077 0.000 1.115 126 L CA -0.511 54.374 54.840 0.075 0.000 0.820 126 L CB 0.495 42.600 42.059 0.076 0.000 1.135 126 L HN 0.727 nan 8.230 nan 0.000 0.445 127 L N 2.542 123.818 121.223 0.088 0.000 2.529 127 L HA 0.255 4.558 4.340 -0.061 0.000 0.223 127 L C 0.539 177.492 176.870 0.137 0.000 1.113 127 L CA 0.324 55.225 54.840 0.102 0.000 0.861 127 L CB -0.137 41.990 42.059 0.112 0.000 1.012 127 L HN 0.693 nan 8.230 nan 0.000 0.461 128 N N -1.042 117.752 118.700 0.156 0.000 3.452 128 N HA 0.345 5.049 4.740 -0.061 0.000 0.231 128 N C -1.859 173.781 175.510 0.217 0.000 1.264 128 N CA -0.437 52.745 53.050 0.219 0.000 0.928 128 N CB 2.119 40.812 38.487 0.343 0.000 1.547 128 N HN -0.278 nan 8.380 nan 0.000 0.509 129 V N 2.413 122.474 119.914 0.244 0.000 2.686 129 V HA 0.739 4.822 4.120 -0.061 0.000 0.306 129 V C -1.047 175.241 176.094 0.324 0.000 1.065 129 V CA -0.665 61.748 62.300 0.188 0.000 0.894 129 V CB 1.094 32.983 31.823 0.110 0.000 1.004 129 V HN 0.623 nan 8.190 nan 0.000 0.424 130 F N 0.730 120.822 119.950 0.237 0.000 2.668 130 F HA 0.873 5.364 4.527 -0.061 0.000 0.309 130 F C -0.731 175.277 175.800 0.347 0.000 1.117 130 F CA -0.783 57.381 58.000 0.274 0.000 0.951 130 F CB 2.004 41.201 39.000 0.328 0.000 1.323 130 F HN 0.437 nan 8.300 nan 0.000 0.451 131 T N 1.762 116.616 114.554 0.501 0.000 2.861 131 T HA 0.554 4.867 4.350 -0.061 0.000 0.287 131 T C -2.328 172.538 174.700 0.277 0.000 1.003 131 T CA -1.969 60.392 62.100 0.436 0.000 0.977 131 T CB 1.886 71.064 68.868 0.517 0.000 0.996 131 T HN 0.510 nan 8.240 nan 0.000 0.448 132 P HA 0.048 nan 4.420 nan 0.000 0.217 132 P C -0.107 177.007 177.300 -0.310 0.000 1.154 132 P CA 0.563 63.171 63.100 -0.821 0.000 0.841 132 P CB 0.044 31.327 31.700 -0.694 0.000 0.788 133 Q N 0.254 120.046 119.800 -0.014 0.000 2.310 133 Q HA -0.063 4.241 4.340 -0.061 0.000 0.315 133 Q C 0.965 177.069 176.000 0.173 0.000 1.081 133 Q CA 1.080 56.943 55.803 0.101 0.000 0.981 133 Q CB 0.102 28.952 28.738 0.187 0.000 1.184 133 Q HN 0.151 nan 8.270 nan 0.000 0.389 134 K N 0.044 120.530 120.400 0.142 0.000 2.308 134 K HA 0.059 4.342 4.320 -0.061 0.000 0.197 134 K C 0.651 177.367 176.600 0.194 0.000 1.049 134 K CA 0.818 57.205 56.287 0.167 0.000 0.991 134 K CB 0.496 33.071 32.500 0.125 0.000 0.836 134 K HN 0.797 nan 8.250 nan 0.000 0.500 135 T N -2.077 112.555 114.554 0.130 0.000 2.938 135 T HA 0.249 4.563 4.350 -0.061 0.000 0.285 135 T C 0.749 175.327 174.700 -0.203 0.000 1.028 135 T CA -0.914 61.216 62.100 0.050 0.000 1.005 135 T CB 1.173 70.046 68.868 0.009 0.000 1.157 135 T HN -0.070 nan 8.240 nan 0.000 0.550 136 L N 0.231 121.217 121.223 -0.395 0.000 2.179 136 L HA 0.256 4.559 4.340 -0.061 0.000 0.208 136 L C 2.245 178.924 176.870 -0.318 0.000 1.096 136 L CA 1.690 56.070 54.840 -0.767 0.000 0.779 136 L CB -1.214 40.527 42.059 -0.530 0.000 0.922 136 L HN 0.769 nan 8.230 nan 0.000 0.443 137 E N 0.333 120.436 120.200 -0.161 0.000 2.047 137 E HA -0.183 4.131 4.350 -0.061 0.000 0.191 137 E C 2.068 178.643 176.600 -0.041 0.000 0.987 137 E CA 1.770 58.120 56.400 -0.084 0.000 0.799 137 E CB -0.170 29.500 29.700 -0.049 0.000 0.752 137 E HN 0.591 nan 8.360 nan 0.000 0.449 138 E N -0.196 119.996 120.200 -0.013 0.000 2.358 138 E HA -0.034 4.279 4.350 -0.061 0.000 0.195 138 E C -0.064 176.582 176.600 0.077 0.000 1.010 138 E CA -0.293 56.124 56.400 0.028 0.000 0.856 138 E CB -0.105 29.617 29.700 0.038 0.000 0.795 138 E HN 0.119 nan 8.360 nan 0.000 0.504 139 F N 2.056 121.938 119.950 -0.114 0.000 2.548 139 F HA -0.187 4.304 4.527 -0.061 0.000 0.403 139 F C 0.946 176.808 175.800 0.103 0.000 1.004 139 F CA 0.714 58.675 58.000 -0.064 0.000 1.177 139 F CB 0.488 39.295 39.000 -0.322 0.000 0.974 139 F HN -0.099 nan 8.300 nan 0.000 0.541 140 Q N 2.900 122.583 119.800 -0.194 0.000 2.519 140 Q HA 0.164 4.467 4.340 -0.061 0.000 0.248 140 Q C -0.638 175.155 176.000 -0.344 0.000 0.804 140 Q CA 0.318 56.002 55.803 -0.198 0.000 0.979 140 Q CB 0.806 29.487 28.738 -0.095 0.000 1.282 140 Q HN 0.595 nan 8.270 nan 0.000 0.558 141 D N 0.267 120.535 120.400 -0.220 0.000 2.671 141 D HA 0.483 5.086 4.640 -0.061 0.000 0.232 141 D C -0.829 175.437 176.300 -0.056 0.000 1.114 141 D CA -0.449 53.411 54.000 -0.235 0.000 0.858 141 D CB 3.101 43.738 40.800 -0.272 0.000 1.544 141 D HN -0.244 nan 8.370 nan 0.000 0.471 142 V N 1.690 121.479 119.914 -0.208 0.000 2.604 142 V HA 0.388 4.471 4.120 -0.061 0.000 0.305 142 V C -1.186 174.651 176.094 -0.428 0.000 1.043 142 V CA -0.715 61.533 62.300 -0.087 0.000 0.888 142 V CB 1.371 33.232 31.823 0.064 0.000 0.995 142 V HN 0.409 nan 8.190 nan 0.000 0.429 143 Y N 4.410 124.451 120.300 -0.431 0.000 2.341 143 Y HA 0.686 5.199 4.550 -0.061 0.000 0.338 143 Y C -0.076 175.562 175.900 -0.436 0.000 0.965 143 Y CA -0.754 56.997 58.100 -0.581 0.000 1.108 143 Y CB 1.657 39.422 38.460 -1.158 0.000 1.180 143 Y HN 0.401 nan 8.280 nan 0.000 0.458 144 L N 4.431 125.595 121.223 -0.098 0.000 2.322 144 L HA 0.748 5.051 4.340 -0.061 0.000 0.281 144 L C -0.926 175.946 176.870 0.004 0.000 1.014 144 L CA -1.156 53.668 54.840 -0.026 0.000 0.815 144 L CB 1.501 43.554 42.059 -0.011 0.000 1.247 144 L HN 0.295 nan 8.230 nan 0.000 0.421 145 V N 4.077 124.010 119.914 0.031 0.000 2.448 145 V HA 0.583 4.667 4.120 -0.061 0.000 0.295 145 V C 0.014 176.131 176.094 0.038 0.000 1.025 145 V CA -0.505 61.801 62.300 0.011 0.000 0.859 145 V CB 1.599 33.425 31.823 0.004 0.000 0.988 145 V HN 0.872 nan 8.190 nan 0.000 0.431 146 M N 1.320 120.934 119.600 0.023 0.000 2.658 146 M HA 0.754 5.198 4.480 -0.061 0.000 0.295 146 M C -0.665 175.654 176.300 0.032 0.000 1.248 146 M CA -0.837 54.483 55.300 0.034 0.000 0.843 146 M CB 2.052 34.668 32.600 0.026 0.000 1.749 146 M HN 0.327 nan 8.290 nan 0.000 0.464 147 E N 1.903 122.124 120.200 0.034 0.000 2.452 147 E HA 0.087 4.400 4.350 -0.061 0.000 0.261 147 E C -0.956 175.658 176.600 0.024 0.000 0.987 147 E CA 0.017 56.436 56.400 0.033 0.000 0.926 147 E CB 0.733 30.449 29.700 0.026 0.000 0.934 147 E HN 0.617 nan 8.360 nan 0.000 0.452 148 L N 4.863 126.105 121.223 0.031 0.000 2.361 148 L HA 0.083 4.386 4.340 -0.061 0.000 0.278 148 L C -0.117 176.763 176.870 0.016 0.000 1.113 148 L CA 0.302 55.157 54.840 0.025 0.000 0.849 148 L CB 0.221 42.303 42.059 0.037 0.000 1.155 148 L HN 0.366 nan 8.230 nan 0.000 0.452 149 M N 3.373 122.976 119.600 0.005 0.000 2.494 149 M HA 0.306 4.750 4.480 -0.061 0.000 0.300 149 M C 0.304 176.602 176.300 -0.003 0.000 1.189 149 M CA -0.398 54.900 55.300 -0.004 0.000 0.982 149 M CB 1.058 33.648 32.600 -0.017 0.000 1.534 149 M HN 0.496 nan 8.290 nan 0.000 0.488 150 D N 0.064 120.460 120.400 -0.006 0.000 2.388 150 D HA 0.407 5.011 4.640 -0.061 0.000 0.208 150 D C 0.033 176.329 176.300 -0.007 0.000 1.035 150 D CA 0.527 54.525 54.000 -0.003 0.000 0.875 150 D CB 0.916 41.716 40.800 0.000 0.000 0.984 150 D HN 0.607 nan 8.370 nan 0.000 0.508 151 A N 0.080 122.891 122.820 -0.014 0.000 2.612 151 A HA 0.438 4.722 4.320 -0.061 0.000 0.293 151 A C -1.043 176.525 177.584 -0.027 0.000 1.075 151 A CA -0.678 51.349 52.037 -0.017 0.000 0.680 151 A CB 1.192 20.184 19.000 -0.014 0.000 1.279 151 A HN -0.029 nan 8.150 nan 0.000 0.411 152 N N -0.587 118.097 118.700 -0.026 0.000 2.463 152 N HA 0.364 5.067 4.740 -0.061 0.000 0.270 152 N C 0.778 176.264 175.510 -0.041 0.000 1.205 152 N CA -0.724 52.305 53.050 -0.036 0.000 0.974 152 N CB 0.629 39.100 38.487 -0.027 0.000 1.197 152 N HN 0.520 nan 8.380 nan 0.000 0.504 153 L N 1.720 122.907 121.223 -0.059 0.000 2.156 153 L HA -0.031 4.272 4.340 -0.061 0.000 0.208 153 L C 2.058 178.905 176.870 -0.037 0.000 1.095 153 L CA 1.162 55.965 54.840 -0.061 0.000 0.770 153 L CB -0.502 41.499 42.059 -0.097 0.000 0.914 153 L HN 0.745 nan 8.230 nan 0.000 0.439 154 C N -0.569 118.713 119.300 -0.030 0.000 2.385 154 C HA -0.270 4.153 4.460 -0.061 0.000 0.275 154 C C 2.666 177.664 174.990 0.012 0.000 1.199 154 C CA 1.235 60.255 59.018 0.004 0.000 1.782 154 C CB -1.212 26.537 27.740 0.013 0.000 2.068 154 C HN 0.608 nan 8.230 nan 0.000 0.471 155 Q N -0.072 119.728 119.800 0.001 0.000 2.123 155 Q HA -0.096 4.208 4.340 -0.061 0.000 0.199 155 Q C 2.353 178.358 176.000 0.008 0.000 0.966 155 Q CA 1.291 57.096 55.803 0.003 0.000 0.845 155 Q CB -0.352 28.384 28.738 -0.004 0.000 0.907 155 Q HN 0.604 nan 8.270 nan 0.000 0.439 156 V N 1.530 121.447 119.914 0.004 0.000 2.358 156 V HA -0.229 3.855 4.120 -0.061 0.000 0.246 156 V C 2.174 178.290 176.094 0.038 0.000 1.047 156 V CA 1.457 63.764 62.300 0.011 0.000 1.035 156 V CB -0.454 31.366 31.823 -0.005 0.000 0.658 156 V HN 0.338 nan 8.190 nan 0.000 0.452 157 I N -0.192 120.404 120.570 0.043 0.000 2.423 157 I HA -0.325 3.809 4.170 -0.061 0.000 0.254 157 I C 2.510 178.736 176.117 0.182 0.000 1.151 157 I CA 1.451 62.805 61.300 0.089 0.000 1.421 157 I CB -0.377 37.664 38.000 0.067 0.000 1.079 157 I HN 0.397 nan 8.210 nan 0.000 0.431 158 Q N 0.019 119.875 119.800 0.092 0.000 2.297 158 Q HA 0.012 4.315 4.340 -0.061 0.000 0.204 158 Q C 0.692 176.659 176.000 -0.056 0.000 0.962 158 Q CA 0.624 56.440 55.803 0.022 0.000 0.879 158 Q CB 0.063 28.796 28.738 -0.008 0.000 0.947 158 Q HN 0.494 nan 8.270 nan 0.000 0.462 159 M N 0.665 120.276 119.600 0.019 0.000 2.241 159 M HA 0.095 4.538 4.480 -0.061 0.000 0.335 159 M C -0.039 176.296 176.300 0.057 0.000 1.122 159 M CA 0.060 55.363 55.300 0.005 0.000 1.164 159 M CB 0.755 33.370 32.600 0.025 0.000 1.459 159 M HN -0.046 nan 8.290 nan 0.000 0.461 160 E N 2.174 122.380 120.200 0.010 0.000 2.344 160 E HA 0.303 4.616 4.350 -0.061 0.000 0.270 160 E C -1.184 175.448 176.600 0.054 0.000 1.021 160 E CA 0.076 56.511 56.400 0.059 0.000 0.887 160 E CB 0.777 30.489 29.700 0.020 0.000 0.997 160 E HN 0.437 nan 8.360 nan 0.000 0.429 161 L N 3.558 124.815 121.223 0.058 0.000 2.370 161 L HA 0.282 4.585 4.340 -0.061 0.000 0.266 161 L C 0.228 177.095 176.870 -0.005 0.000 1.002 161 L CA -0.983 53.879 54.840 0.037 0.000 0.818 161 L CB 1.878 43.968 42.059 0.051 0.000 1.325 161 L HN 0.634 nan 8.230 nan 0.000 0.418 162 D N -0.130 120.279 120.400 0.015 0.000 2.414 162 D HA 0.030 4.633 4.640 -0.061 0.000 0.251 162 D C 0.556 176.860 176.300 0.007 0.000 1.252 162 D CA -0.371 53.623 54.000 -0.009 0.000 0.999 162 D CB 0.867 41.721 40.800 0.090 0.000 1.093 162 D HN 0.492 nan 8.370 nan 0.000 0.515 163 H N -0.773 118.439 119.070 0.237 0.000 2.436 163 H HA -0.063 4.461 4.556 -0.054 0.000 0.294 163 H C 1.818 177.272 175.328 0.209 0.000 1.048 163 H CA 0.960 57.172 56.048 0.273 0.000 1.353 163 H CB 0.230 30.154 29.762 0.271 0.000 1.414 163 H HN 0.659 nan 8.280 nan 0.000 0.536 164 E N 1.034 121.437 120.200 0.339 0.000 2.077 164 E HA -0.181 4.133 4.350 -0.061 0.000 0.193 164 E C 1.903 178.708 176.600 0.342 0.000 0.989 164 E CA 0.872 57.495 56.400 0.371 0.000 0.800 164 E CB 0.310 30.183 29.700 0.290 0.000 0.746 164 E HN 0.108 nan 8.360 nan 0.000 0.452 165 R N 0.059 120.685 120.500 0.211 0.000 2.112 165 R HA 0.042 4.345 4.340 -0.061 0.000 0.216 165 R C 2.267 178.639 176.300 0.121 0.000 1.080 165 R CA 1.145 57.331 56.100 0.143 0.000 0.996 165 R CB -0.918 29.443 30.300 0.101 0.000 0.902 165 R HN 0.390 nan 8.270 nan 0.000 0.449 166 M N 0.876 120.566 119.600 0.149 0.000 2.117 166 M HA -0.174 4.270 4.480 -0.061 0.000 0.262 166 M C 1.975 178.386 176.300 0.185 0.000 1.065 166 M CA 2.397 57.792 55.300 0.158 0.000 1.114 166 M CB -0.149 32.572 32.600 0.202 0.000 1.361 166 M HN 0.129 nan 8.290 nan 0.000 0.408 167 S N -0.723 115.095 115.700 0.197 0.000 2.406 167 S HA -0.189 4.245 4.470 -0.061 0.000 0.228 167 S C 1.931 176.613 174.600 0.135 0.000 1.020 167 S CA 0.791 59.063 58.200 0.119 0.000 0.965 167 S CB -0.997 62.052 63.200 -0.251 0.000 0.798 167 S HN 0.729 nan 8.310 nan 0.000 0.488 168 Y N 2.171 122.324 120.300 -0.245 0.000 2.314 168 Y HA 0.226 4.738 4.550 -0.063 0.000 0.293 168 Y C 1.862 177.594 175.900 -0.280 0.000 1.129 168 Y CA 0.683 58.327 58.100 -0.761 0.000 1.201 168 Y CB -0.447 37.274 38.460 -1.231 0.000 0.999 168 Y HN 0.235 nan 8.280 nan 0.000 0.541 169 L N -0.865 120.229 121.223 -0.215 0.000 2.056 169 L HA -0.226 4.077 4.340 -0.061 0.000 0.207 169 L C 2.389 179.170 176.870 -0.147 0.000 1.078 169 L CA 1.191 55.893 54.840 -0.229 0.000 0.749 169 L CB -0.638 41.351 42.059 -0.117 0.000 0.901 169 L HN 0.231 nan 8.230 nan 0.000 0.433 170 L N -1.452 119.756 121.223 -0.024 0.000 2.056 170 L HA -0.262 4.041 4.340 -0.061 0.000 0.207 170 L C 2.648 179.534 176.870 0.027 0.000 1.078 170 L CA 1.232 56.084 54.840 0.020 0.000 0.749 170 L CB -0.684 41.448 42.059 0.122 0.000 0.901 170 L HN 0.205 nan 8.230 nan 0.000 0.433 171 Y N 1.070 121.344 120.300 -0.043 0.000 2.114 171 Y HA -0.337 4.177 4.550 -0.060 0.000 0.282 171 Y C 2.578 178.429 175.900 -0.081 0.000 1.165 171 Y CA 1.802 59.903 58.100 0.001 0.000 1.148 171 Y CB -0.339 38.164 38.460 0.072 0.000 0.972 171 Y HN 0.197 nan 8.280 nan 0.000 0.504 172 Q N -0.605 118.986 119.800 -0.347 0.000 2.291 172 Q HA -0.142 4.161 4.340 -0.061 0.000 0.205 172 Q C 2.178 177.976 176.000 -0.337 0.000 0.970 172 Q CA 1.572 57.108 55.803 -0.445 0.000 0.876 172 Q CB -0.100 28.370 28.738 -0.447 0.000 0.935 172 Q HN 0.605 nan 8.270 nan 0.000 0.455 173 M N -0.182 119.264 119.600 -0.257 0.000 2.236 173 M HA -0.089 4.355 4.480 -0.061 0.000 0.266 173 M C 1.932 178.095 176.300 -0.228 0.000 1.070 173 M CA 1.136 56.301 55.300 -0.224 0.000 1.137 173 M CB -0.105 32.392 32.600 -0.171 0.000 1.378 173 M HN 0.188 nan 8.290 nan 0.000 0.426 174 L N -0.604 120.497 121.223 -0.203 0.000 2.056 174 L HA -0.199 4.104 4.340 -0.061 0.000 0.207 174 L C 2.660 179.391 176.870 -0.231 0.000 1.078 174 L CA 0.931 55.671 54.840 -0.167 0.000 0.749 174 L CB -0.946 41.071 42.059 -0.070 0.000 0.901 174 L HN 0.399 nan 8.230 nan 0.000 0.433 175 C N 0.441 119.540 119.300 -0.335 0.000 2.393 175 C HA -0.155 4.268 4.460 -0.061 0.000 0.276 175 C C 2.974 177.726 174.990 -0.397 0.000 1.215 175 C CA 1.127 59.954 59.018 -0.319 0.000 1.743 175 C CB -1.566 25.952 27.740 -0.369 0.000 2.044 175 C HN 0.721 nan 8.230 nan 0.000 0.464 176 G N 0.109 108.639 108.800 -0.450 0.000 2.421 176 G HA2 -0.179 3.744 3.960 -0.061 0.000 0.216 176 G HA3 -0.179 3.744 3.960 -0.061 0.000 0.216 176 G C 1.474 176.169 174.900 -0.341 0.000 1.171 176 G CA 0.916 45.714 45.100 -0.503 0.000 0.775 176 G HN 0.532 nan 8.290 nan 0.000 0.543 177 I N 0.718 121.095 120.570 -0.321 0.000 2.163 177 I HA -0.188 3.945 4.170 -0.061 0.000 0.243 177 I C 2.695 178.467 176.117 -0.574 0.000 1.085 177 I CA 1.650 62.711 61.300 -0.399 0.000 1.347 177 I CB -0.167 37.633 38.000 -0.334 0.000 1.044 177 I HN 0.176 nan 8.210 nan 0.000 0.408 178 K N 0.372 120.553 120.400 -0.365 0.000 2.001 178 K HA -0.338 3.946 4.320 -0.061 0.000 0.214 178 K C 2.277 178.802 176.600 -0.125 0.000 1.050 178 K CA 2.281 58.442 56.287 -0.210 0.000 0.934 178 K CB -0.344 32.108 32.500 -0.079 0.000 0.718 178 K HN 0.313 nan 8.250 nan 0.000 0.443 179 H N 0.606 119.537 119.070 -0.231 0.000 2.289 179 H HA -0.116 4.403 4.556 -0.062 0.000 0.296 179 H C 2.056 177.362 175.328 -0.037 0.000 1.091 179 H CA 2.455 58.421 56.048 -0.137 0.000 1.274 179 H CB -0.321 29.262 29.762 -0.297 0.000 1.364 179 H HN 0.180 nan 8.280 nan 0.000 0.490 180 L N -0.662 120.559 121.223 -0.003 0.000 2.051 180 L HA -0.304 3.999 4.340 -0.061 0.000 0.214 180 L C 2.451 179.404 176.870 0.139 0.000 1.076 180 L CA 1.972 56.860 54.840 0.081 0.000 0.758 180 L CB -0.715 41.414 42.059 0.118 0.000 0.890 180 L HN 0.560 nan 8.230 nan 0.000 0.433 181 H N -0.996 118.085 119.070 0.018 0.000 2.353 181 H HA -0.136 4.383 4.556 -0.062 0.000 0.300 181 H C 2.525 177.851 175.328 -0.002 0.000 1.090 181 H CA 1.192 57.256 56.048 0.028 0.000 1.327 181 H CB 0.070 29.855 29.762 0.038 0.000 1.383 181 H HN 0.427 nan 8.280 nan 0.000 0.508 182 S N 0.499 116.247 115.700 0.081 0.000 2.507 182 S HA 0.021 4.455 4.470 -0.061 0.000 0.235 182 S C 1.846 176.421 174.600 -0.043 0.000 0.988 182 S CA 0.558 58.756 58.200 -0.002 0.000 0.944 182 S CB 0.146 63.307 63.200 -0.066 0.000 0.762 182 S HN 0.410 nan 8.310 nan 0.000 0.526 183 A N 0.063 122.857 122.820 -0.042 0.000 2.430 183 A HA 0.659 4.942 4.320 -0.061 0.000 0.243 183 A C 1.506 179.105 177.584 0.025 0.000 1.254 183 A CA 0.219 52.237 52.037 -0.031 0.000 0.914 183 A CB -0.704 18.266 19.000 -0.050 0.000 0.998 183 A HN 1.463 nan 8.150 nan 0.000 0.515 184 G N -0.525 108.306 108.800 0.051 0.000 2.136 184 G HA2 -0.215 3.708 3.960 -0.061 0.000 0.242 184 G HA3 -0.215 3.708 3.960 -0.061 0.000 0.242 184 G C -0.023 174.930 174.900 0.089 0.000 0.989 184 G CA 0.356 45.492 45.100 0.059 0.000 0.682 184 G HN 0.498 nan 8.290 nan 0.000 0.522 185 I N 1.467 122.117 120.570 0.134 0.000 2.371 185 I HA 0.406 4.539 4.170 -0.061 0.000 0.282 185 I C 0.486 176.759 176.117 0.260 0.000 1.031 185 I CA -0.784 60.621 61.300 0.176 0.000 1.180 185 I CB 1.105 39.233 38.000 0.214 0.000 1.336 185 I HN -0.000 nan 8.210 nan 0.000 0.467 186 I N 5.719 126.403 120.570 0.189 0.000 2.301 186 I HA 0.090 4.223 4.170 -0.061 0.000 0.292 186 I C 1.492 177.700 176.117 0.151 0.000 1.046 186 I CA -0.308 61.096 61.300 0.174 0.000 1.282 186 I CB 0.770 38.818 38.000 0.079 0.000 1.409 186 I HN 0.689 nan 8.210 nan 0.000 0.484 187 H N 8.773 127.918 119.070 0.125 0.000 2.270 187 H HA -0.152 4.368 4.556 -0.060 0.000 0.299 187 H C 1.300 176.620 175.328 -0.012 0.000 1.077 187 H CA 2.432 58.516 56.048 0.060 0.000 1.294 187 H CB 0.384 30.171 29.762 0.042 0.000 1.371 187 H HN 0.711 nan 8.280 nan 0.000 0.491 188 R N 0.112 120.730 120.500 0.196 0.000 4.016 188 R HA -0.187 4.117 4.340 -0.061 0.000 0.385 188 R C -0.748 175.651 176.300 0.165 0.000 1.158 188 R CA 1.595 57.726 56.100 0.051 0.000 1.117 188 R CB -2.355 27.791 30.300 -0.258 0.000 1.635 188 R HN 0.369 nan 8.270 nan 0.000 0.560 189 D N 0.604 121.259 120.400 0.424 0.000 2.992 189 D HA 0.314 4.918 4.640 -0.061 0.000 0.372 189 D C -0.214 176.222 176.300 0.227 0.000 1.374 189 D CA -0.399 53.786 54.000 0.307 0.000 0.769 189 D CB 0.243 41.167 40.800 0.207 0.000 1.215 189 D HN 0.270 nan 8.370 nan 0.000 0.473 190 L N 1.817 123.030 121.223 -0.017 0.000 2.410 190 L HA 0.248 4.552 4.340 -0.061 0.000 0.273 190 L C 0.686 177.468 176.870 -0.147 0.000 1.152 190 L CA 0.456 55.157 54.840 -0.232 0.000 0.855 190 L CB 0.509 42.413 42.059 -0.259 0.000 1.129 190 L HN 0.096 nan 8.230 nan 0.000 0.463 191 K N 2.624 122.869 120.400 -0.257 0.000 2.533 191 K HA 0.470 4.754 4.320 -0.061 0.000 0.272 191 K C -2.708 173.650 176.600 -0.404 0.000 0.985 191 K CA -1.749 54.241 56.287 -0.496 0.000 0.876 191 K CB 1.478 33.792 32.500 -0.308 0.000 1.452 191 K HN -0.040 nan 8.250 nan 0.000 0.439 192 P HA -0.158 nan 4.420 nan 0.000 0.220 192 P C 1.139 178.346 177.300 -0.155 0.000 1.148 192 P CA 1.306 64.251 63.100 -0.258 0.000 0.803 192 P CB 0.145 31.720 31.700 -0.209 0.000 0.782 193 S N 0.018 115.640 115.700 -0.131 0.000 2.414 193 S HA -0.096 4.337 4.470 -0.061 0.000 0.227 193 S C 1.443 176.000 174.600 -0.073 0.000 1.022 193 S CA 0.882 59.039 58.200 -0.072 0.000 0.958 193 S CB -1.381 61.798 63.200 -0.034 0.000 0.797 193 S HN 0.199 nan 8.310 nan 0.000 0.493 194 N N 1.228 119.873 118.700 -0.091 0.000 2.322 194 N HA 0.269 4.972 4.740 -0.061 0.000 0.216 194 N C -0.413 175.029 175.510 -0.114 0.000 1.144 194 N CA -0.241 52.761 53.050 -0.081 0.000 0.830 194 N CB -0.467 37.994 38.487 -0.043 0.000 1.034 194 N HN 0.483 nan 8.380 nan 0.000 0.484 195 I N 0.532 121.027 120.570 -0.125 0.000 2.447 195 I HA 0.334 4.468 4.170 -0.061 0.000 0.287 195 I C -0.432 175.621 176.117 -0.106 0.000 1.023 195 I CA -1.386 59.832 61.300 -0.135 0.000 1.083 195 I CB 2.092 39.992 38.000 -0.166 0.000 1.245 195 I HN -0.098 nan 8.210 nan 0.000 0.434 196 V N 4.371 124.227 119.914 -0.096 0.000 2.994 196 V HA 0.781 4.864 4.120 -0.061 0.000 0.318 196 V C -0.446 175.602 176.094 -0.077 0.000 1.085 196 V CA -0.709 61.547 62.300 -0.074 0.000 0.998 196 V CB 2.113 33.902 31.823 -0.055 0.000 1.063 196 V HN 0.415 nan 8.190 nan 0.000 0.447 197 V N 1.557 121.435 119.914 -0.059 0.000 2.760 197 V HA 0.508 4.591 4.120 -0.061 0.000 0.309 197 V C -0.093 175.980 176.094 -0.035 0.000 1.077 197 V CA -0.762 61.503 62.300 -0.057 0.000 0.910 197 V CB 1.925 33.714 31.823 -0.056 0.000 1.008 197 V HN 0.968 nan 8.190 nan 0.000 0.424 198 K N 1.244 121.626 120.400 -0.029 0.000 2.090 198 K HA 0.456 4.739 4.320 -0.061 0.000 0.249 198 K C 1.067 177.666 176.600 -0.001 0.000 0.995 198 K CA -0.460 55.821 56.287 -0.010 0.000 0.914 198 K CB 1.573 34.072 32.500 -0.002 0.000 1.057 198 K HN 0.651 nan 8.250 nan 0.000 0.462 199 S N 1.336 117.040 115.700 0.007 0.000 2.399 199 S HA -0.154 4.279 4.470 -0.061 0.000 0.231 199 S C 0.938 175.550 174.600 0.020 0.000 1.022 199 S CA 1.755 59.961 58.200 0.011 0.000 0.983 199 S CB -0.238 62.968 63.200 0.011 0.000 0.803 199 S HN 0.693 nan 8.310 nan 0.000 0.480 200 D N -0.092 120.323 120.400 0.026 0.000 2.323 200 D HA 0.073 4.677 4.640 -0.061 0.000 0.239 200 D C 0.459 176.803 176.300 0.074 0.000 1.129 200 D CA -0.083 53.942 54.000 0.041 0.000 0.865 200 D CB -1.150 39.674 40.800 0.040 0.000 0.913 200 D HN 0.288 nan 8.370 nan 0.000 0.517 201 C N 0.052 119.383 119.300 0.053 0.000 4.392 201 C HA -0.173 4.250 4.460 -0.061 0.000 0.280 201 C C 0.859 175.837 174.990 -0.019 0.000 1.381 201 C CA 0.858 59.905 59.018 0.048 0.000 1.871 201 C CB -3.126 24.682 27.740 0.114 0.000 1.323 201 C HN 0.717 nan 8.230 nan 0.000 0.772 202 T N -1.013 113.536 114.554 -0.009 0.000 2.907 202 T HA 0.529 4.842 4.350 -0.061 0.000 0.298 202 T C -0.563 174.064 174.700 -0.121 0.000 1.017 202 T CA -0.394 61.657 62.100 -0.082 0.000 1.118 202 T CB 1.977 70.836 68.868 -0.016 0.000 0.948 202 T HN 0.784 nan 8.240 nan 0.000 0.531 203 L N 1.492 122.610 121.223 -0.176 0.000 2.386 203 L HA 0.729 5.032 4.340 -0.061 0.000 0.271 203 L C -1.009 175.777 176.870 -0.140 0.000 0.993 203 L CA -0.827 53.914 54.840 -0.165 0.000 0.819 203 L CB 1.781 43.706 42.059 -0.223 0.000 1.294 203 L HN 0.727 nan 8.230 nan 0.000 0.414 204 K N 5.416 125.744 120.400 -0.121 0.000 2.427 204 K HA 0.507 4.790 4.320 -0.061 0.000 0.252 204 K C -1.241 175.274 176.600 -0.141 0.000 0.931 204 K CA -0.723 55.494 56.287 -0.117 0.000 0.793 204 K CB 2.657 35.108 32.500 -0.082 0.000 1.211 204 K HN 0.521 nan 8.250 nan 0.000 0.426 205 I N 3.325 123.791 120.570 -0.173 0.000 2.529 205 I HA 0.007 4.140 4.170 -0.061 0.000 0.284 205 I C 1.320 177.311 176.117 -0.210 0.000 1.082 205 I CA -0.021 61.155 61.300 -0.206 0.000 1.406 205 I CB 0.587 38.436 38.000 -0.252 0.000 1.405 205 I HN 0.510 nan 8.210 nan 0.000 0.548 206 L N 4.288 125.406 121.223 -0.174 0.000 2.513 206 L HA 0.138 4.442 4.340 -0.061 0.000 0.222 206 L C 0.279 177.054 176.870 -0.159 0.000 1.096 206 L CA 0.353 55.110 54.840 -0.138 0.000 0.857 206 L CB -0.129 41.882 42.059 -0.081 0.000 1.026 206 L HN 0.760 nan 8.230 nan 0.000 0.469 207 D N -2.520 117.766 120.400 -0.190 0.000 2.664 207 D HA 0.128 4.732 4.640 -0.061 0.000 0.292 207 D C -0.443 175.703 176.300 -0.256 0.000 1.214 207 D CA -0.526 53.397 54.000 -0.128 0.000 0.932 207 D CB 1.163 41.971 40.800 0.014 0.000 1.420 207 D HN -0.168 nan 8.370 nan 0.000 0.471 208 F N -0.192 119.702 119.950 -0.092 0.000 2.683 208 F HA 0.509 5.000 4.527 -0.061 0.000 0.306 208 F C 1.447 176.913 175.800 -0.556 0.000 1.102 208 F CA 0.626 58.501 58.000 -0.210 0.000 1.244 208 F CB 0.941 39.885 39.000 -0.095 0.000 1.029 208 F HN 0.851 nan 8.300 nan 0.000 0.545 209 G N 0.739 109.123 108.800 -0.693 0.000 2.615 209 G HA2 -0.209 3.714 3.960 -0.061 0.000 0.218 209 G HA3 -0.209 3.714 3.960 -0.061 0.000 0.218 209 G C -0.678 174.084 174.900 -0.230 0.000 1.339 209 G CA -0.865 43.789 45.100 -0.744 0.000 0.884 209 G HN 0.103 nan 8.290 nan 0.000 0.559 210 L N 0.433 121.573 121.223 -0.139 0.000 2.421 210 L HA 0.742 5.046 4.340 -0.061 0.000 0.263 210 L C 1.056 177.916 176.870 -0.017 0.000 1.122 210 L CA -0.227 54.583 54.840 -0.050 0.000 0.804 210 L CB 1.170 43.216 42.059 -0.021 0.000 1.150 210 L HN 1.319 nan 8.230 nan 0.000 0.457 226 T N 5.164 119.646 114.554 -0.120 0.000 2.751 226 T HA 0.193 4.507 4.350 -0.061 0.000 0.290 226 T C 1.048 175.617 174.700 -0.219 0.000 0.919 226 T CA 0.156 62.113 62.100 -0.238 0.000 1.136 226 T CB 0.318 69.163 68.868 -0.038 0.000 0.875 226 T HN 0.600 nan 8.240 nan 0.000 0.532 227 R N 1.864 122.096 120.500 -0.447 0.000 2.397 227 R HA 0.117 4.420 4.340 -0.061 0.000 0.241 227 R C 0.834 177.165 176.300 0.051 0.000 0.914 227 R CA 0.030 56.074 56.100 -0.093 0.000 1.071 227 R CB 0.234 30.538 30.300 0.006 0.000 1.116 227 R HN 0.606 nan 8.270 nan 0.000 0.524 228 Y N -0.989 119.363 120.300 0.087 0.000 2.403 228 Y HA -0.146 4.367 4.550 -0.062 0.000 0.291 228 Y C 0.993 176.795 175.900 -0.164 0.000 1.143 228 Y CA 0.569 58.593 58.100 -0.127 0.000 1.257 228 Y CB -0.389 37.798 38.460 -0.455 0.000 0.984 228 Y HN 0.081 nan 8.280 nan 0.000 0.550 229 Y N -0.725 119.814 120.300 0.397 0.000 2.458 229 Y HA 0.261 4.774 4.550 -0.062 0.000 0.256 229 Y C 0.749 176.908 175.900 0.431 0.000 1.159 229 Y CA -0.909 57.423 58.100 0.387 0.000 1.261 229 Y CB 0.019 38.618 38.460 0.232 0.000 1.119 229 Y HN -0.211 nan 8.280 nan 0.000 0.524 230 R N 1.220 121.978 120.500 0.430 0.000 2.438 230 R HA 0.483 4.787 4.340 -0.061 0.000 0.287 230 R C 0.381 176.739 176.300 0.096 0.000 1.077 230 R CA -0.252 56.007 56.100 0.266 0.000 1.034 230 R CB 0.633 31.046 30.300 0.189 0.000 0.993 230 R HN 0.182 nan 8.270 nan 0.000 0.459 231 A N 4.991 127.764 122.820 -0.079 0.000 2.466 231 A HA 0.147 4.431 4.320 -0.061 0.000 0.238 231 A C -1.520 175.698 177.584 -0.609 0.000 1.074 231 A CA -1.179 50.492 52.037 -0.610 0.000 0.774 231 A CB -0.015 18.843 19.000 -0.236 0.000 1.015 231 A HN 0.557 nan 8.150 nan 0.000 0.498 232 P HA -0.245 nan 4.420 nan 0.000 0.216 232 P C 1.255 178.402 177.300 -0.255 0.000 1.154 232 P CA 1.884 64.734 63.100 -0.416 0.000 0.865 232 P CB 0.077 31.588 31.700 -0.315 0.000 0.789 233 E N -0.674 119.426 120.200 -0.166 0.000 2.268 233 E HA -0.080 4.234 4.350 -0.061 0.000 0.195 233 E C 1.739 178.290 176.600 -0.082 0.000 0.995 233 E CA 1.128 57.486 56.400 -0.070 0.000 0.836 233 E CB -1.106 28.618 29.700 0.041 0.000 0.763 233 E HN 0.150 nan 8.360 nan 0.000 0.491 234 V N 1.573 121.405 119.914 -0.137 0.000 2.426 234 V HA -0.096 3.987 4.120 -0.061 0.000 0.242 234 V C 2.515 178.447 176.094 -0.270 0.000 1.036 234 V CA 0.885 63.113 62.300 -0.120 0.000 1.044 234 V CB -0.372 31.402 31.823 -0.082 0.000 0.688 234 V HN 0.130 nan 8.190 nan 0.000 0.462 235 I N -0.043 120.239 120.570 -0.480 0.000 2.423 235 I HA -0.233 3.900 4.170 -0.061 0.000 0.254 235 I C 1.888 177.613 176.117 -0.654 0.000 1.151 235 I CA 1.719 62.434 61.300 -0.974 0.000 1.421 235 I CB -0.135 37.447 38.000 -0.696 0.000 1.079 235 I HN 0.273 nan 8.210 nan 0.000 0.431 236 L N -0.135 120.844 121.223 -0.407 0.000 2.664 236 L HA 0.337 4.640 4.340 -0.061 0.000 0.233 236 L C 0.960 177.716 176.870 -0.189 0.000 1.113 236 L CA -0.071 54.580 54.840 -0.315 0.000 0.896 236 L CB 0.035 41.867 42.059 -0.377 0.000 1.163 236 L HN 0.294 nan 8.230 nan 0.000 0.497 237 G N 2.667 111.383 108.800 -0.140 0.000 2.330 237 G HA2 -0.277 3.647 3.960 -0.061 0.000 0.239 237 G HA3 -0.277 3.647 3.960 -0.061 0.000 0.239 237 G C 0.313 175.177 174.900 -0.060 0.000 0.818 237 G CA 0.732 45.800 45.100 -0.054 0.000 1.189 237 G HN 0.526 nan 8.290 nan 0.000 0.337 238 M N 1.006 120.582 119.600 -0.039 0.000 2.414 238 M HA 0.537 4.980 4.480 -0.061 0.000 0.393 238 M C 0.689 176.956 176.300 -0.055 0.000 1.055 238 M CA 0.446 55.703 55.300 -0.071 0.000 0.937 238 M CB 0.845 33.366 32.600 -0.132 0.000 1.631 238 M HN 2.288 nan 8.290 nan 0.000 0.567 239 G N 2.260 111.047 108.800 -0.021 0.000 2.999 239 G HA2 -0.120 3.804 3.960 -0.061 0.000 0.686 239 G HA3 -0.120 3.804 3.960 -0.061 0.000 0.686 239 G C -1.256 173.599 174.900 -0.074 0.000 1.057 239 G CA -0.269 44.739 45.100 -0.153 0.000 0.784 239 G HN 0.922 nan 8.290 nan 0.000 0.575 240 Y N -0.865 119.424 120.300 -0.019 0.000 2.638 240 Y HA 0.928 5.441 4.550 -0.062 0.000 0.339 240 Y C -0.106 175.786 175.900 -0.012 0.000 1.084 240 Y CA -1.796 56.300 58.100 -0.008 0.000 1.068 240 Y CB 1.055 39.514 38.460 -0.001 0.000 1.294 240 Y HN 0.598 nan 8.280 nan 0.000 0.480 241 K N 0.051 120.588 120.400 0.229 0.000 2.354 241 K HA 0.399 4.682 4.320 -0.061 0.000 0.238 241 K C 0.655 177.333 176.600 0.129 0.000 1.068 241 K CA -0.712 55.653 56.287 0.130 0.000 0.925 241 K CB 0.821 33.364 32.500 0.072 0.000 1.286 241 K HN 0.717 nan 8.250 nan 0.000 0.500 242 E N 0.790 120.967 120.200 -0.038 0.000 2.147 242 E HA -0.225 4.088 4.350 -0.061 0.000 0.199 242 E C 0.821 177.415 176.600 -0.010 0.000 1.005 242 E CA 1.686 57.908 56.400 -0.297 0.000 0.810 242 E CB -0.285 29.197 29.700 -0.363 0.000 0.736 242 E HN 0.549 nan 8.360 nan 0.000 0.460 243 N N 0.631 119.391 118.700 0.100 0.000 2.485 243 N HA -0.068 4.635 4.740 -0.061 0.000 0.199 243 N C 1.228 176.850 175.510 0.187 0.000 1.236 243 N CA 0.217 53.367 53.050 0.168 0.000 0.852 243 N CB 0.150 38.728 38.487 0.152 0.000 1.018 243 N HN 0.112 nan 8.380 nan 0.000 0.457 244 V N 0.272 120.281 119.914 0.159 0.000 2.667 244 V HA -0.130 3.953 4.120 -0.061 0.000 0.252 244 V C 1.219 177.427 176.094 0.190 0.000 1.065 244 V CA 1.639 64.025 62.300 0.144 0.000 1.083 244 V CB -0.288 31.553 31.823 0.029 0.000 0.692 244 V HN 0.161 nan 8.190 nan 0.000 0.468 245 D N -0.163 120.359 120.400 0.203 0.000 2.234 245 D HA -0.027 4.577 4.640 -0.061 0.000 0.205 245 D C 2.069 178.480 176.300 0.185 0.000 0.962 245 D CA 0.796 54.916 54.000 0.201 0.000 0.855 245 D CB 0.073 41.021 40.800 0.247 0.000 0.951 245 D HN 0.362 nan 8.370 nan 0.000 0.500 246 I N 0.468 121.162 120.570 0.207 0.000 2.394 246 I HA -0.206 3.927 4.170 -0.061 0.000 0.251 246 I C 2.333 178.569 176.117 0.197 0.000 1.136 246 I CA 0.617 62.017 61.300 0.167 0.000 1.425 246 I CB -0.765 37.330 38.000 0.159 0.000 1.079 246 I HN 0.276 nan 8.210 nan 0.000 0.425 247 W N 2.026 123.388 121.300 0.104 0.000 2.338 247 W HA -0.247 4.377 4.660 -0.060 0.000 0.304 247 W C 2.450 179.068 176.519 0.165 0.000 1.212 247 W CA 1.818 59.242 57.345 0.132 0.000 1.264 247 W CB -0.208 29.328 29.460 0.127 0.000 1.142 247 W HN 0.093 nan 8.180 nan 0.000 0.512 248 S N 0.542 116.450 115.700 0.346 0.000 2.383 248 S HA -0.161 4.272 4.470 -0.061 0.000 0.227 248 S C 1.791 176.464 174.600 0.122 0.000 1.026 248 S CA 1.521 59.894 58.200 0.289 0.000 0.981 248 S CB -0.619 62.730 63.200 0.247 0.000 0.818 248 S HN 0.115 nan 8.310 nan 0.000 0.472 249 V N 1.666 121.611 119.914 0.051 0.000 2.515 249 V HA -0.078 4.005 4.120 -0.061 0.000 0.250 249 V C 2.548 178.620 176.094 -0.036 0.000 1.058 249 V CA 1.734 64.028 62.300 -0.009 0.000 1.064 249 V CB -1.366 30.448 31.823 -0.016 0.000 0.675 249 V HN 0.578 nan 8.190 nan 0.000 0.461 250 G N -1.105 107.650 108.800 -0.074 0.000 2.408 250 G HA2 -0.229 3.695 3.960 -0.061 0.000 0.217 250 G HA3 -0.229 3.695 3.960 -0.061 0.000 0.217 250 G C 1.698 176.507 174.900 -0.151 0.000 1.150 250 G CA 1.244 46.251 45.100 -0.154 0.000 0.776 250 G HN 0.540 nan 8.290 nan 0.000 0.542 251 C N 0.263 119.490 119.300 -0.122 0.000 2.440 251 C HA 0.101 4.524 4.460 -0.061 0.000 0.278 251 C C 2.808 177.862 174.990 0.108 0.000 1.295 251 C CA 0.291 59.310 59.018 0.002 0.000 1.738 251 C CB -0.928 26.937 27.740 0.209 0.000 1.987 251 C HN 0.460 nan 8.230 nan 0.000 0.492 252 I N 0.517 121.156 120.570 0.115 0.000 2.163 252 I HA -0.267 3.866 4.170 -0.061 0.000 0.240 252 I C 2.684 178.797 176.117 -0.008 0.000 1.081 252 I CA 1.698 63.034 61.300 0.060 0.000 1.353 252 I CB -0.502 37.475 38.000 -0.038 0.000 1.054 252 I HN 0.321 nan 8.210 nan 0.000 0.407 253 M N 0.857 120.430 119.600 -0.046 0.000 2.108 253 M HA -0.226 4.218 4.480 -0.061 0.000 0.257 253 M C 2.155 178.374 176.300 -0.133 0.000 1.071 253 M CA 2.482 57.733 55.300 -0.082 0.000 1.093 253 M CB -0.567 31.968 32.600 -0.109 0.000 1.345 253 M HN 0.317 nan 8.290 nan 0.000 0.403 254 G N -0.592 108.127 108.800 -0.134 0.000 2.402 254 G HA2 -0.244 3.680 3.960 -0.061 0.000 0.216 254 G HA3 -0.244 3.680 3.960 -0.061 0.000 0.216 254 G C 1.315 176.190 174.900 -0.041 0.000 1.162 254 G CA 0.944 45.979 45.100 -0.109 0.000 0.777 254 G HN 0.652 nan 8.290 nan 0.000 0.539 255 E N -0.418 119.753 120.200 -0.048 0.000 2.204 255 E HA -0.048 4.266 4.350 -0.061 0.000 0.195 255 E C 2.489 178.997 176.600 -0.154 0.000 0.990 255 E CA 0.510 56.875 56.400 -0.058 0.000 0.821 255 E CB -0.130 29.596 29.700 0.043 0.000 0.750 255 E HN 0.444 nan 8.360 nan 0.000 0.477 256 M N -0.416 119.095 119.600 -0.149 0.000 2.175 256 M HA -0.154 4.289 4.480 -0.061 0.000 0.264 256 M C 2.086 178.132 176.300 -0.425 0.000 1.063 256 M CA 0.955 56.138 55.300 -0.195 0.000 1.119 256 M CB 0.230 32.781 32.600 -0.082 0.000 1.377 256 M HN 0.056 nan 8.290 nan 0.000 0.415 257 V N -0.598 119.100 119.914 -0.360 0.000 2.446 257 V HA -0.144 3.940 4.120 -0.061 0.000 0.244 257 V C 2.224 178.034 176.094 -0.472 0.000 1.039 257 V CA 1.545 63.599 62.300 -0.410 0.000 1.045 257 V CB -0.547 31.092 31.823 -0.306 0.000 0.681 257 V HN 0.439 nan 8.190 nan 0.000 0.459 258 R N -1.659 118.655 120.500 -0.311 0.000 2.237 258 R HA 0.007 4.310 4.340 -0.061 0.000 0.195 258 R C 0.600 176.826 176.300 -0.123 0.000 0.956 258 R CA 0.239 56.241 56.100 -0.163 0.000 1.029 258 R CB 0.209 30.474 30.300 -0.059 0.000 0.972 258 R HN 0.607 nan 8.270 nan 0.000 0.493 259 H N -0.642 118.401 119.070 -0.046 0.000 2.862 259 H HA -0.150 4.370 4.556 -0.060 0.000 0.290 259 H C -0.917 174.379 175.328 -0.055 0.000 1.211 259 H CA 1.249 57.270 56.048 -0.044 0.000 1.140 259 H CB -1.425 28.309 29.762 -0.047 0.000 1.341 259 H HN 0.283 nan 8.280 nan 0.000 0.392 260 K N -0.065 120.328 120.400 -0.012 0.000 2.542 260 K HA 0.432 4.715 4.320 -0.061 0.000 0.259 260 K C 0.105 176.632 176.600 -0.122 0.000 0.932 260 K CA -0.843 55.406 56.287 -0.063 0.000 0.820 260 K CB 2.328 34.772 32.500 -0.093 0.000 1.345 260 K HN -0.024 nan 8.250 nan 0.000 0.432 261 I N 4.953 125.430 120.570 -0.155 0.000 2.752 261 I HA -0.159 3.974 4.170 -0.061 0.000 0.286 261 I C 1.658 177.561 176.117 -0.357 0.000 1.180 261 I CA 0.235 61.386 61.300 -0.248 0.000 1.404 261 I CB 0.174 37.941 38.000 -0.388 0.000 1.389 261 I HN 0.585 nan 8.210 nan 0.000 0.549 262 L N 6.499 127.449 121.223 -0.455 0.000 1.990 262 L HA -0.191 4.112 4.340 -0.061 0.000 0.213 262 L C 0.532 176.854 176.870 -0.912 0.000 1.072 262 L CA 1.861 56.211 54.840 -0.816 0.000 0.755 262 L CB -0.385 40.940 42.059 -1.222 0.000 0.889 262 L HN 0.527 nan 8.230 nan 0.000 0.432 263 F N -0.337 119.531 119.950 -0.138 0.000 2.523 263 F HA 0.373 4.863 4.527 -0.062 0.000 0.322 263 F C -2.127 173.602 175.800 -0.119 0.000 1.361 263 F CA -3.022 54.935 58.000 -0.072 0.000 1.151 263 F CB -0.351 38.698 39.000 0.081 0.000 1.391 263 F HN -0.113 nan 8.300 nan 0.000 0.566 264 P HA 0.543 nan 4.420 nan 0.000 0.274 264 P C 0.081 177.385 177.300 0.008 0.000 1.246 264 P CA -0.009 62.849 63.100 -0.403 0.000 0.795 264 P CB 2.052 33.502 31.700 -0.417 0.000 1.006 265 G N 0.158 109.056 108.800 0.163 0.000 2.404 265 G HA2 0.141 4.064 3.960 -0.061 0.000 0.298 265 G HA3 0.141 4.064 3.960 -0.061 0.000 0.298 265 G C 0.329 175.372 174.900 0.238 0.000 1.577 265 G CA -0.696 44.526 45.100 0.202 0.000 0.847 265 G HN 0.287 nan 8.290 nan 0.000 0.598 266 R N -0.295 120.294 120.500 0.148 0.000 2.120 266 R HA 0.050 4.353 4.340 -0.061 0.000 0.234 266 R C 0.849 177.199 176.300 0.084 0.000 1.123 266 R CA 2.134 58.299 56.100 0.108 0.000 0.975 266 R CB -0.066 30.278 30.300 0.073 0.000 0.866 266 R HN 0.774 nan 8.270 nan 0.000 0.446 267 D N -3.735 116.729 120.400 0.106 0.000 2.838 267 D HA -0.043 4.561 4.640 -0.061 0.000 0.334 267 D C 0.089 176.501 176.300 0.187 0.000 1.315 267 D CA -0.684 53.346 54.000 0.050 0.000 0.917 267 D CB -0.150 40.657 40.800 0.011 0.000 1.435 267 D HN -0.260 nan 8.370 nan 0.000 0.517 268 Y N 0.184 120.535 120.300 0.085 0.000 2.421 268 Y HA -0.005 4.508 4.550 -0.061 0.000 0.292 268 Y C 2.190 178.194 175.900 0.174 0.000 1.136 268 Y CA 0.224 58.391 58.100 0.112 0.000 1.255 268 Y CB -0.448 38.039 38.460 0.045 0.000 0.991 268 Y HN 0.297 nan 8.280 nan 0.000 0.552 269 I N -0.027 120.720 120.570 0.295 0.000 2.090 269 I HA -0.286 3.848 4.170 -0.061 0.000 0.236 269 I C 1.912 178.220 176.117 0.318 0.000 1.064 269 I CA 1.577 63.061 61.300 0.306 0.000 1.324 269 I CB -1.140 36.980 38.000 0.200 0.000 1.044 269 I HN 0.133 nan 8.210 nan 0.000 0.399 270 D N 0.616 121.156 120.400 0.234 0.000 2.123 270 D HA -0.204 4.399 4.640 -0.061 0.000 0.196 270 D C 2.227 178.652 176.300 0.207 0.000 0.992 270 D CA 1.057 55.170 54.000 0.189 0.000 0.833 270 D CB -0.338 40.552 40.800 0.150 0.000 0.954 270 D HN 0.397 nan 8.370 nan 0.000 0.455 271 Q N -0.516 119.450 119.800 0.277 0.000 2.002 271 Q HA -0.174 4.129 4.340 -0.061 0.000 0.204 271 Q C 2.174 178.328 176.000 0.256 0.000 0.988 271 Q CA 1.147 57.133 55.803 0.304 0.000 0.843 271 Q CB -0.407 28.575 28.738 0.408 0.000 0.908 271 Q HN 0.532 nan 8.270 nan 0.000 0.420 272 W N 1.538 122.894 121.300 0.094 0.000 2.342 272 W HA -0.236 4.387 4.660 -0.061 0.000 0.297 272 W C 1.298 177.818 176.519 0.001 0.000 1.213 272 W CA 1.433 58.790 57.345 0.020 0.000 1.251 272 W CB -0.223 29.292 29.460 0.092 0.000 1.136 272 W HN 0.324 nan 8.180 nan 0.000 0.526 273 N N 0.200 118.928 118.700 0.047 0.000 2.069 273 N HA -0.228 4.476 4.740 -0.061 0.000 0.191 273 N C 1.799 177.163 175.510 -0.244 0.000 1.031 273 N CA 1.535 54.522 53.050 -0.105 0.000 0.852 273 N CB -0.297 38.217 38.487 0.045 0.000 1.018 273 N HN -0.101 nan 8.380 nan 0.000 0.423 274 K N 0.774 121.117 120.400 -0.096 0.000 2.152 274 K HA -0.076 4.207 4.320 -0.061 0.000 0.206 274 K C 1.994 178.549 176.600 -0.075 0.000 1.048 274 K CA 0.708 56.972 56.287 -0.040 0.000 0.933 274 K CB -0.424 32.161 32.500 0.141 0.000 0.721 274 K HN 0.142 nan 8.250 nan 0.000 0.447 275 V N 2.246 121.975 119.914 -0.308 0.000 2.379 275 V HA -0.202 3.881 4.120 -0.061 0.000 0.245 275 V C 2.316 178.067 176.094 -0.572 0.000 1.044 275 V CA 1.630 63.577 62.300 -0.589 0.000 1.036 275 V CB -0.588 30.753 31.823 -0.802 0.000 0.664 275 V HN 0.309 nan 8.190 nan 0.000 0.453 276 I N -1.334 118.781 120.570 -0.759 0.000 2.500 276 I HA -0.091 4.043 4.170 -0.061 0.000 0.252 276 I C 2.229 178.011 176.117 -0.558 0.000 1.142 276 I CA 1.417 62.332 61.300 -0.643 0.000 1.451 276 I CB -0.679 36.947 38.000 -0.623 0.000 1.093 276 I HN 0.243 nan 8.210 nan 0.000 0.430 277 E N 1.319 121.040 120.200 -0.798 0.000 2.077 277 E HA -0.244 4.070 4.350 -0.061 0.000 0.193 277 E C 2.239 178.614 176.600 -0.374 0.000 0.989 277 E CA 1.642 57.543 56.400 -0.832 0.000 0.800 277 E CB -0.147 29.121 29.700 -0.720 0.000 0.746 277 E HN 0.665 nan 8.360 nan 0.000 0.452 278 Q N -0.213 119.418 119.800 -0.282 0.000 2.204 278 Q HA 0.074 4.377 4.340 -0.061 0.000 0.198 278 Q C 2.042 177.912 176.000 -0.217 0.000 0.946 278 Q CA 0.626 56.298 55.803 -0.218 0.000 0.859 278 Q CB 0.376 29.029 28.738 -0.141 0.000 0.946 278 Q HN 0.247 nan 8.270 nan 0.000 0.474 279 L N -0.833 120.285 121.223 -0.175 0.000 2.556 279 L HA 0.292 4.595 4.340 -0.061 0.000 0.226 279 L C 0.647 177.457 176.870 -0.099 0.000 1.089 279 L CA 0.164 54.931 54.840 -0.121 0.000 0.864 279 L CB 0.198 42.239 42.059 -0.031 0.000 1.067 279 L HN 0.262 nan 8.230 nan 0.000 0.477 280 G N 0.644 109.363 108.800 -0.135 0.000 2.716 280 G HA2 -0.207 3.717 3.960 -0.061 0.000 0.686 280 G HA3 -0.207 3.717 3.960 -0.061 0.000 0.686 280 G C -0.141 174.712 174.900 -0.079 0.000 1.337 280 G CA -0.649 44.413 45.100 -0.064 0.000 0.829 280 G HN -0.006 nan 8.290 nan 0.000 0.599 281 T N 4.456 119.005 114.554 -0.008 0.000 2.905 281 T HA 0.367 4.681 4.350 -0.061 0.000 0.299 281 T C -0.941 173.774 174.700 0.025 0.000 1.024 281 T CA 0.609 62.721 62.100 0.021 0.000 1.151 281 T CB 0.557 69.469 68.868 0.073 0.000 0.987 281 T HN 0.705 nan 8.240 nan 0.000 0.535 282 P HA 0.181 nan 4.420 nan 0.000 0.271 282 P C -0.076 177.289 177.300 0.109 0.000 1.233 282 P CA -0.603 62.508 63.100 0.017 0.000 0.789 282 P CB 0.468 32.113 31.700 -0.091 0.000 0.951 283 C N 2.098 121.459 119.300 0.102 0.000 2.656 283 C HA 0.132 4.555 4.460 -0.061 0.000 0.391 283 C C -0.199 174.892 174.990 0.168 0.000 1.300 283 C CA -0.883 58.205 59.018 0.118 0.000 2.302 283 C CB -0.278 27.518 27.740 0.093 0.000 2.655 283 C HN 0.578 nan 8.230 nan 0.000 0.656 284 P HA -0.174 nan 4.420 nan 0.000 0.216 284 P C 0.821 178.181 177.300 0.101 0.000 1.154 284 P CA 1.838 64.998 63.100 0.100 0.000 0.865 284 P CB 0.066 31.805 31.700 0.065 0.000 0.789 285 E N -1.154 119.111 120.200 0.109 0.000 2.268 285 E HA -0.123 4.190 4.350 -0.061 0.000 0.195 285 E C 1.843 178.513 176.600 0.118 0.000 0.995 285 E CA 0.560 57.015 56.400 0.091 0.000 0.836 285 E CB -1.150 28.601 29.700 0.084 0.000 0.763 285 E HN 0.279 nan 8.360 nan 0.000 0.491 286 F N 1.410 121.378 119.950 0.030 0.000 2.128 286 F HA -0.096 4.395 4.527 -0.060 0.000 0.295 286 F C 1.889 177.698 175.800 0.014 0.000 1.100 286 F CA 1.213 59.230 58.000 0.029 0.000 1.260 286 F CB -0.053 38.979 39.000 0.053 0.000 1.009 286 F HN -0.102 nan 8.300 nan 0.000 0.476 287 M N 0.529 120.120 119.600 -0.014 0.000 2.106 287 M HA -0.253 4.191 4.480 -0.061 0.000 0.259 287 M C 2.138 178.345 176.300 -0.155 0.000 1.068 287 M CA 1.607 56.840 55.300 -0.111 0.000 1.100 287 M CB -1.503 31.115 32.600 0.030 0.000 1.351 287 M HN 0.159 nan 8.290 nan 0.000 0.404 288 K N 0.714 121.063 120.400 -0.084 0.000 2.520 288 K HA -0.126 4.157 4.320 -0.061 0.000 0.197 288 K C 0.998 177.532 176.600 -0.109 0.000 1.043 288 K CA 0.883 57.127 56.287 -0.072 0.000 0.944 288 K CB 0.124 32.606 32.500 -0.029 0.000 0.770 288 K HN 0.352 nan 8.250 nan 0.000 0.480 289 K N -0.029 120.257 120.400 -0.189 0.000 2.387 289 K HA 0.187 4.470 4.320 -0.061 0.000 0.203 289 K C -0.362 176.086 176.600 -0.254 0.000 1.030 289 K CA -0.174 55.994 56.287 -0.199 0.000 1.099 289 K CB 0.702 33.087 32.500 -0.192 0.000 0.863 289 K HN 0.008 nan 8.250 nan 0.000 0.529 290 L N 2.146 123.203 121.223 -0.277 0.000 2.307 290 L HA 0.197 4.500 4.340 -0.061 0.000 0.282 290 L C 0.389 177.168 176.870 -0.151 0.000 1.051 290 L CA -0.856 53.835 54.840 -0.248 0.000 0.804 290 L CB 1.030 42.922 42.059 -0.278 0.000 1.197 290 L HN 0.025 nan 8.230 nan 0.000 0.431 291 Q N 4.052 123.778 119.800 -0.125 0.000 2.361 291 Q HA 0.049 4.352 4.340 -0.061 0.000 0.276 291 Q C -1.400 174.560 176.000 -0.067 0.000 1.022 291 Q CA -1.579 54.172 55.803 -0.086 0.000 0.898 291 Q CB 0.514 29.207 28.738 -0.074 0.000 1.246 291 Q HN 0.325 nan 8.270 nan 0.000 0.410 292 P HA -0.265 nan 4.420 nan 0.000 0.224 292 P C 0.881 178.166 177.300 -0.025 0.000 1.153 292 P CA 2.115 65.194 63.100 -0.034 0.000 0.947 292 P CB 0.048 31.732 31.700 -0.028 0.000 0.790 293 T N -0.859 113.680 114.554 -0.025 0.000 2.812 293 T HA -0.034 4.279 4.350 -0.061 0.000 0.264 293 T C 1.941 176.642 174.700 0.003 0.000 1.042 293 T CA 1.169 63.263 62.100 -0.011 0.000 1.140 293 T CB -0.773 68.083 68.868 -0.020 0.000 0.870 293 T HN -0.082 nan 8.240 nan 0.000 0.445 294 V N 1.327 121.228 119.914 -0.023 0.000 2.453 294 V HA -0.065 4.018 4.120 -0.061 0.000 0.247 294 V C 2.599 178.693 176.094 0.001 0.000 1.048 294 V CA 1.352 63.645 62.300 -0.013 0.000 1.049 294 V CB -0.583 31.190 31.823 -0.083 0.000 0.672 294 V HN 0.324 nan 8.190 nan 0.000 0.457 295 R N 0.604 121.077 120.500 -0.045 0.000 2.096 295 R HA -0.235 4.068 4.340 -0.061 0.000 0.240 295 R C 2.384 178.680 176.300 -0.008 0.000 1.139 295 R CA 2.081 58.150 56.100 -0.051 0.000 0.952 295 R CB -0.486 29.776 30.300 -0.063 0.000 0.854 295 R HN 0.592 nan 8.270 nan 0.000 0.436 296 N N -0.093 118.616 118.700 0.016 0.000 2.043 296 N HA -0.262 4.441 4.740 -0.061 0.000 0.193 296 N C 1.816 177.367 175.510 0.068 0.000 1.037 296 N CA 1.859 54.931 53.050 0.037 0.000 0.851 296 N CB -0.347 38.164 38.487 0.040 0.000 1.027 296 N HN 0.319 nan 8.380 nan 0.000 0.422 297 Y N 1.843 122.132 120.300 -0.020 0.000 2.128 297 Y HA -0.176 4.337 4.550 -0.061 0.000 0.284 297 Y C 2.359 178.275 175.900 0.027 0.000 1.154 297 Y CA 1.526 59.624 58.100 -0.004 0.000 1.149 297 Y CB -0.600 37.841 38.460 -0.031 0.000 0.976 297 Y HN -0.124 nan 8.280 nan 0.000 0.505 298 V N 0.976 120.766 119.914 -0.207 0.000 2.261 298 V HA -0.306 3.778 4.120 -0.061 0.000 0.246 298 V C 2.201 178.262 176.094 -0.054 0.000 1.047 298 V CA 2.390 64.565 62.300 -0.208 0.000 1.015 298 V CB -0.745 31.028 31.823 -0.083 0.000 0.642 298 V HN 0.420 nan 8.190 nan 0.000 0.446 299 E N 0.156 120.348 120.200 -0.013 0.000 2.267 299 E HA -0.185 4.128 4.350 -0.061 0.000 0.197 299 E C 1.611 178.207 176.600 -0.006 0.000 0.998 299 E CA 0.964 57.373 56.400 0.014 0.000 0.830 299 E CB -0.171 29.539 29.700 0.016 0.000 0.751 299 E HN 0.577 nan 8.360 nan 0.000 0.491 300 N N 0.496 119.174 118.700 -0.036 0.000 2.280 300 N HA 0.017 4.720 4.740 -0.061 0.000 0.192 300 N C -0.029 175.456 175.510 -0.041 0.000 1.109 300 N CA 0.075 53.110 53.050 -0.025 0.000 0.855 300 N CB 0.476 38.966 38.487 0.005 0.000 0.974 300 N HN -0.035 nan 8.380 nan 0.000 0.482 301 R N 1.730 122.185 120.500 -0.075 0.000 2.582 301 R HA 0.268 4.571 4.340 -0.061 0.000 0.271 301 R C -2.148 174.138 176.300 -0.023 0.000 1.078 301 R CA -1.939 54.140 56.100 -0.034 0.000 1.127 301 R CB -0.642 29.652 30.300 -0.011 0.000 1.038 301 R HN 0.039 nan 8.270 nan 0.000 0.500 302 P HA -0.032 nan 4.420 nan 0.000 0.261 302 P C -0.543 176.603 177.300 -0.258 0.000 1.183 302 P CA 0.262 63.255 63.100 -0.177 0.000 0.761 302 P CB 0.225 31.769 31.700 -0.260 0.000 0.785 303 K N 3.864 124.140 120.400 -0.208 0.000 2.297 303 K HA 0.244 4.528 4.320 -0.061 0.000 0.286 303 K C -0.356 176.105 176.600 -0.231 0.000 1.053 303 K CA -0.315 55.897 56.287 -0.125 0.000 0.940 303 K CB 0.132 32.609 32.500 -0.038 0.000 1.019 303 K HN 0.344 nan 8.250 nan 0.000 0.475 304 Y N 0.081 120.346 120.300 -0.057 0.000 2.496 304 Y HA 0.368 4.881 4.550 -0.061 0.000 0.331 304 Y C 1.356 177.222 175.900 -0.056 0.000 1.140 304 Y CA -0.714 57.349 58.100 -0.063 0.000 1.166 304 Y CB 1.675 40.082 38.460 -0.089 0.000 1.249 304 Y HN 0.699 nan 8.280 nan 0.000 0.479 305 A N 1.362 124.251 122.820 0.115 0.000 1.975 305 A HA 0.402 4.685 4.320 -0.061 0.000 0.215 305 A C 1.130 178.732 177.584 0.029 0.000 1.170 305 A CA 0.742 52.809 52.037 0.050 0.000 0.656 305 A CB -0.944 18.074 19.000 0.029 0.000 0.821 305 A HN 1.488 nan 8.150 nan 0.000 0.449 306 G N -0.211 108.599 108.800 0.018 0.000 3.445 306 G HA2 -0.088 3.835 3.960 -0.061 0.000 0.680 306 G HA3 -0.088 3.835 3.960 -0.061 0.000 0.680 306 G C -0.321 174.537 174.900 -0.070 0.000 0.972 306 G CA -0.231 44.840 45.100 -0.049 0.000 0.798 306 G HN 0.672 nan 8.290 nan 0.000 0.461 307 L N 1.756 122.907 121.223 -0.121 0.000 2.516 307 L HA 0.281 4.584 4.340 -0.061 0.000 0.288 307 L C 1.874 178.643 176.870 -0.168 0.000 1.246 307 L CA 0.470 55.225 54.840 -0.142 0.000 0.844 307 L CB -0.038 41.903 42.059 -0.197 0.000 1.106 307 L HN 0.916 nan 8.230 nan 0.000 0.509 308 T N -1.964 112.534 114.554 -0.094 0.000 2.788 308 T HA 0.217 4.530 4.350 -0.061 0.000 0.280 308 T C 0.899 175.547 174.700 -0.087 0.000 0.984 308 T CA -0.283 61.810 62.100 -0.010 0.000 0.972 308 T CB 0.555 69.468 68.868 0.076 0.000 1.039 308 T HN 0.323 nan 8.240 nan 0.000 0.530 309 F N 0.965 120.950 119.950 0.059 0.000 2.206 309 F HA 0.204 4.698 4.527 -0.055 0.000 0.298 309 F C -0.652 175.247 175.800 0.165 0.000 1.090 309 F CA 0.148 58.231 58.000 0.137 0.000 1.323 309 F CB -1.696 37.406 39.000 0.169 0.000 1.028 309 F HN 0.460 nan 8.300 nan 0.000 0.492 310 P HA -0.183 nan 4.420 nan 0.000 0.216 310 P C 1.193 178.551 177.300 0.097 0.000 1.150 310 P CA 1.810 65.017 63.100 0.179 0.000 0.837 310 P CB -0.041 31.731 31.700 0.120 0.000 0.786 311 K N -0.861 119.548 120.400 0.015 0.000 2.103 311 K HA -0.002 4.281 4.320 -0.061 0.000 0.204 311 K C 2.014 178.516 176.600 -0.163 0.000 1.052 311 K CA 0.951 57.202 56.287 -0.060 0.000 0.945 311 K CB -0.548 31.906 32.500 -0.077 0.000 0.722 311 K HN 0.163 nan 8.250 nan 0.000 0.443 312 L N -0.361 120.696 121.223 -0.276 0.000 2.156 312 L HA -0.063 4.241 4.340 -0.061 0.000 0.208 312 L C 0.268 176.630 176.870 -0.846 0.000 1.095 312 L CA 0.899 55.361 54.840 -0.630 0.000 0.770 312 L CB 0.166 41.702 42.059 -0.872 0.000 0.914 312 L HN 0.044 nan 8.230 nan 0.000 0.439 313 F N -0.989 118.960 119.950 -0.001 0.000 2.622 313 F HA 0.368 4.860 4.527 -0.059 0.000 0.338 313 F C -2.329 173.552 175.800 0.134 0.000 1.334 313 F CA -2.481 55.544 58.000 0.043 0.000 1.179 313 F CB -0.001 39.097 39.000 0.163 0.000 1.471 313 F HN -0.271 nan 8.300 nan 0.000 0.576 314 P HA -0.025 nan 4.420 nan 0.000 0.266 314 P C 0.855 178.296 177.300 0.234 0.000 1.193 314 P CA 0.293 63.479 63.100 0.143 0.000 0.770 314 P CB 0.969 32.695 31.700 0.043 0.000 0.836 315 D N 0.912 121.470 120.400 0.263 0.000 2.203 315 D HA -0.150 4.453 4.640 -0.061 0.000 0.199 315 D C 1.628 178.082 176.300 0.256 0.000 0.997 315 D CA 1.592 55.800 54.000 0.347 0.000 0.863 315 D CB -0.254 40.664 40.800 0.197 0.000 0.928 315 D HN 0.359 nan 8.370 nan 0.000 0.458 316 S N 0.923 116.695 115.700 0.120 0.000 2.389 316 S HA -0.203 4.230 4.470 -0.061 0.000 0.231 316 S C 2.066 176.665 174.600 -0.001 0.000 1.052 316 S CA 0.912 59.143 58.200 0.052 0.000 1.053 316 S CB -0.501 62.709 63.200 0.016 0.000 0.886 316 S HN 0.349 nan 8.310 nan 0.000 0.456 317 L N -0.195 120.954 121.223 -0.122 0.000 2.627 317 L HA 0.280 4.584 4.340 -0.061 0.000 0.233 317 L C -0.405 176.163 176.870 -0.504 0.000 1.144 317 L CA 0.035 54.685 54.840 -0.316 0.000 0.892 317 L CB -0.452 41.356 42.059 -0.419 0.000 1.039 317 L HN 0.136 nan 8.230 nan 0.000 0.442 318 F N -0.723 119.272 119.950 0.075 0.000 2.546 318 F HA 0.507 5.003 4.527 -0.052 0.000 0.320 318 F C -2.121 173.737 175.800 0.097 0.000 1.076 318 F CA -3.173 54.885 58.000 0.096 0.000 0.928 318 F CB 0.362 39.449 39.000 0.143 0.000 1.189 318 F HN -0.321 nan 8.300 nan 0.000 0.465 319 P HA 0.197 nan 4.420 nan 0.000 0.267 319 P C -0.430 177.007 177.300 0.228 0.000 1.209 319 P CA 0.166 63.399 63.100 0.222 0.000 0.763 319 P CB 0.731 32.554 31.700 0.206 0.000 0.816 320 A N 2.829 125.743 122.820 0.158 0.000 2.606 320 A HA 0.096 4.379 4.320 -0.061 0.000 0.290 320 A C 1.101 178.741 177.584 0.093 0.000 1.174 320 A CA -0.202 51.908 52.037 0.121 0.000 0.958 320 A CB -0.269 18.795 19.000 0.108 0.000 1.194 320 A HN 0.481 nan 8.150 nan 0.000 0.526 321 D N 0.471 120.930 120.400 0.098 0.000 2.312 321 D HA -0.007 4.596 4.640 -0.061 0.000 0.211 321 D C 0.862 177.206 176.300 0.074 0.000 0.964 321 D CA 1.242 55.288 54.000 0.077 0.000 0.877 321 D CB -0.147 40.697 40.800 0.074 0.000 0.924 321 D HN 0.410 nan 8.370 nan 0.000 0.515 322 S N -1.624 114.130 115.700 0.090 0.000 2.671 322 S HA 0.335 4.768 4.470 -0.061 0.000 0.277 322 S C 0.567 175.215 174.600 0.080 0.000 1.165 322 S CA -0.803 57.448 58.200 0.084 0.000 0.822 322 S CB 2.090 65.350 63.200 0.099 0.000 1.150 322 S HN -0.204 nan 8.310 nan 0.000 0.479 323 E N 0.840 121.081 120.200 0.069 0.000 2.072 323 E HA -0.168 4.145 4.350 -0.061 0.000 0.191 323 E C 1.682 178.311 176.600 0.049 0.000 0.985 323 E CA 1.469 57.896 56.400 0.046 0.000 0.801 323 E CB -0.719 29.002 29.700 0.035 0.000 0.750 323 E HN 0.819 nan 8.360 nan 0.000 0.452 324 H N 1.565 120.635 119.070 -0.000 0.000 2.289 324 H HA -0.122 4.398 4.556 -0.061 0.000 0.296 324 H C 1.569 176.888 175.328 -0.014 0.000 1.091 324 H CA 1.734 57.777 56.048 -0.009 0.000 1.274 324 H CB 0.234 30.001 29.762 0.007 0.000 1.364 324 H HN 0.063 nan 8.280 nan 0.000 0.490 325 N N 0.916 119.648 118.700 0.053 0.000 2.244 325 N HA -0.099 4.604 4.740 -0.061 0.000 0.183 325 N C 2.015 177.485 175.510 -0.068 0.000 1.016 325 N CA 0.778 53.854 53.050 0.044 0.000 0.866 325 N CB -0.207 38.438 38.487 0.262 0.000 0.980 325 N HN 0.468 nan 8.380 nan 0.000 0.430 326 K N 0.378 120.755 120.400 -0.039 0.000 2.057 326 K HA -0.073 4.210 4.320 -0.061 0.000 0.206 326 K C 1.903 178.412 176.600 -0.151 0.000 1.050 326 K CA 0.602 56.850 56.287 -0.066 0.000 0.935 326 K CB -0.193 32.294 32.500 -0.022 0.000 0.715 326 K HN 0.017 nan 8.250 nan 0.000 0.439 327 L N 1.707 122.832 121.223 -0.164 0.000 2.017 327 L HA -0.149 4.155 4.340 -0.061 0.000 0.208 327 L C 1.856 178.566 176.870 -0.267 0.000 1.073 327 L CA 1.888 56.618 54.840 -0.184 0.000 0.745 327 L CB -0.322 41.644 42.059 -0.154 0.000 0.894 327 L HN -0.119 nan 8.230 nan 0.000 0.432 328 K N 0.140 120.294 120.400 -0.410 0.000 2.103 328 K HA -0.038 4.245 4.320 -0.061 0.000 0.207 328 K C 2.124 178.350 176.600 -0.624 0.000 1.048 328 K CA 1.478 57.447 56.287 -0.529 0.000 0.930 328 K CB -0.971 30.991 32.500 -0.897 0.000 0.716 328 K HN 0.490 nan 8.250 nan 0.000 0.444 329 A N 0.195 122.632 122.820 -0.638 0.000 1.858 329 A HA -0.217 4.066 4.320 -0.061 0.000 0.216 329 A C 2.302 179.489 177.584 -0.662 0.000 1.190 329 A CA 2.475 54.033 52.037 -0.798 0.000 0.617 329 A CB -1.219 17.349 19.000 -0.721 0.000 0.827 329 A HN 0.402 nan 8.150 nan 0.000 0.443 330 S N -0.383 115.079 115.700 -0.397 0.000 2.365 330 S HA -0.325 4.108 4.470 -0.061 0.000 0.225 330 S C 2.088 176.554 174.600 -0.224 0.000 1.039 330 S CA 2.079 60.123 58.200 -0.259 0.000 1.033 330 S CB -0.545 62.557 63.200 -0.163 0.000 0.887 330 S HN 0.680 nan 8.310 nan 0.000 0.447 331 Q N 0.419 120.103 119.800 -0.194 0.000 2.119 331 Q HA 0.073 4.377 4.340 -0.061 0.000 0.201 331 Q C 2.665 178.524 176.000 -0.236 0.000 0.972 331 Q CA 1.298 57.074 55.803 -0.045 0.000 0.847 331 Q CB -0.444 28.357 28.738 0.104 0.000 0.903 331 Q HN 0.757 nan 8.270 nan 0.000 0.433 332 A N 1.481 123.944 122.820 -0.594 0.000 1.858 332 A HA -0.204 4.079 4.320 -0.061 0.000 0.216 332 A C 2.055 179.299 177.584 -0.566 0.000 1.190 332 A CA 1.444 52.909 52.037 -0.954 0.000 0.617 332 A CB -0.545 17.899 19.000 -0.927 0.000 0.827 332 A HN 0.198 nan 8.150 nan 0.000 0.443 333 R N -0.467 119.765 120.500 -0.447 0.000 2.127 333 R HA -0.210 4.093 4.340 -0.061 0.000 0.238 333 R C 1.796 177.962 176.300 -0.223 0.000 1.134 333 R CA 1.905 57.854 56.100 -0.252 0.000 0.975 333 R CB -0.351 29.864 30.300 -0.142 0.000 0.865 333 R HN 0.662 nan 8.270 nan 0.000 0.447 334 D N -0.197 120.079 120.400 -0.207 0.000 2.117 334 D HA -0.172 4.431 4.640 -0.061 0.000 0.198 334 D C 1.864 178.041 176.300 -0.205 0.000 0.982 334 D CA 0.756 54.678 54.000 -0.131 0.000 0.828 334 D CB 0.050 40.864 40.800 0.023 0.000 0.967 334 D HN 0.174 nan 8.370 nan 0.000 0.464 335 L N 0.177 121.166 121.223 -0.390 0.000 2.056 335 L HA 0.021 4.325 4.340 -0.061 0.000 0.207 335 L C 2.131 178.773 176.870 -0.381 0.000 1.078 335 L CA 1.294 55.801 54.840 -0.556 0.000 0.749 335 L CB -0.562 40.956 42.059 -0.902 0.000 0.901 335 L HN 0.181 nan 8.230 nan 0.000 0.433 336 L N -0.443 120.548 121.223 -0.387 0.000 2.089 336 L HA -0.280 4.024 4.340 -0.061 0.000 0.213 336 L C 2.448 179.091 176.870 -0.379 0.000 1.079 336 L CA 1.794 56.440 54.840 -0.323 0.000 0.758 336 L CB -0.566 41.271 42.059 -0.370 0.000 0.891 336 L HN 0.589 nan 8.230 nan 0.000 0.433 337 S N -1.929 113.360 115.700 -0.686 0.000 2.603 337 S HA -0.023 4.411 4.470 -0.061 0.000 0.220 337 S C 1.584 175.854 174.600 -0.551 0.000 0.967 337 S CA 0.075 57.508 58.200 -1.279 0.000 0.920 337 S CB 0.047 62.310 63.200 -1.561 0.000 0.773 337 S HN 0.413 nan 8.310 nan 0.000 0.529 338 K N 0.167 120.384 120.400 -0.305 0.000 2.348 338 K HA 0.359 4.642 4.320 -0.061 0.000 0.194 338 K C 1.806 178.370 176.600 -0.060 0.000 1.052 338 K CA 0.313 56.524 56.287 -0.127 0.000 1.004 338 K CB -0.053 32.409 32.500 -0.064 0.000 0.873 338 K HN 0.348 nan 8.250 nan 0.000 0.523 339 M N 0.541 120.080 119.600 -0.102 0.000 2.325 339 M HA 0.041 4.485 4.480 -0.061 0.000 0.265 339 M C 0.839 177.116 176.300 -0.039 0.000 1.094 339 M CA 1.006 56.279 55.300 -0.046 0.000 1.161 339 M CB 0.237 32.780 32.600 -0.095 0.000 1.358 339 M HN -0.011 nan 8.290 nan 0.000 0.446 340 L N 1.941 123.115 121.223 -0.082 0.000 2.727 340 L HA 0.184 4.487 4.340 -0.061 0.000 0.237 340 L C -0.939 176.063 176.870 0.221 0.000 1.370 340 L CA -0.537 54.243 54.840 -0.100 0.000 1.248 340 L CB -0.516 41.629 42.059 0.142 0.000 1.556 340 L HN -0.031 nan 8.230 nan 0.000 0.420 341 V N 0.787 120.900 119.914 0.331 0.000 2.448 341 V HA 0.232 4.315 4.120 -0.061 0.000 0.295 341 V C 1.174 177.541 176.094 0.455 0.000 1.025 341 V CA -0.479 62.020 62.300 0.332 0.000 0.859 341 V CB 2.353 34.280 31.823 0.173 0.000 0.988 341 V HN 0.356 nan 8.190 nan 0.000 0.431 342 I N 1.474 122.184 120.570 0.233 0.000 2.179 342 I HA -0.093 4.040 4.170 -0.061 0.000 0.242 342 I C 1.146 177.098 176.117 -0.275 0.000 1.088 342 I CA 1.356 62.586 61.300 -0.117 0.000 1.357 342 I CB 0.127 37.931 38.000 -0.326 0.000 1.051 342 I HN 0.681 nan 8.210 nan 0.000 0.409 343 D N 1.553 121.807 120.400 -0.244 0.000 2.336 343 D HA 0.064 4.667 4.640 -0.061 0.000 0.249 343 D C -1.531 174.841 176.300 0.121 0.000 1.213 343 D CA -2.474 51.493 54.000 -0.056 0.000 0.870 343 D CB 1.109 41.924 40.800 0.025 0.000 1.076 343 D HN -0.045 nan 8.370 nan 0.000 0.483 344 P HA -0.221 nan 4.420 nan 0.000 0.217 344 P C 1.012 178.394 177.300 0.137 0.000 1.148 344 P CA 1.232 64.429 63.100 0.161 0.000 0.834 344 P CB 0.120 31.917 31.700 0.161 0.000 0.783 345 A N 0.073 122.977 122.820 0.140 0.000 1.972 345 A HA -0.166 4.117 4.320 -0.061 0.000 0.219 345 A C 1.987 179.628 177.584 0.094 0.000 1.169 345 A CA 1.661 53.763 52.037 0.108 0.000 0.635 345 A CB -0.821 18.244 19.000 0.109 0.000 0.810 345 A HN 0.249 nan 8.150 nan 0.000 0.446 346 K N -1.310 119.149 120.400 0.098 0.000 2.358 346 K HA 0.159 4.443 4.320 -0.061 0.000 0.200 346 K C 0.666 177.317 176.600 0.085 0.000 1.030 346 K CA -0.304 56.032 56.287 0.081 0.000 1.097 346 K CB 0.558 33.101 32.500 0.071 0.000 0.862 346 K HN 0.313 nan 8.250 nan 0.000 0.534 347 R N 1.853 122.419 120.500 0.109 0.000 2.410 347 R HA 0.267 4.570 4.340 -0.061 0.000 0.288 347 R C -0.308 176.055 176.300 0.106 0.000 1.051 347 R CA -0.370 55.805 56.100 0.126 0.000 1.021 347 R CB 0.660 31.073 30.300 0.187 0.000 1.032 347 R HN 0.077 nan 8.270 nan 0.000 0.481 348 I N 3.040 123.665 120.570 0.090 0.000 2.692 348 I HA -0.053 4.080 4.170 -0.061 0.000 0.284 348 I C 0.329 176.506 176.117 0.100 0.000 1.159 348 I CA 0.422 61.772 61.300 0.082 0.000 1.423 348 I CB 0.879 38.918 38.000 0.065 0.000 1.380 348 I HN 0.810 nan 8.210 nan 0.000 0.580 349 S N 5.387 121.145 115.700 0.098 0.000 2.632 349 S HA 0.190 4.623 4.470 -0.061 0.000 0.267 349 S C 0.999 175.667 174.600 0.114 0.000 1.276 349 S CA -0.788 57.477 58.200 0.109 0.000 0.998 349 S CB 1.751 65.009 63.200 0.097 0.000 0.953 349 S HN 0.527 nan 8.310 nan 0.000 0.547 350 V N 1.287 121.281 119.914 0.133 0.000 2.295 350 V HA -0.140 3.944 4.120 -0.061 0.000 0.246 350 V C 2.281 178.437 176.094 0.104 0.000 1.049 350 V CA 2.155 64.524 62.300 0.115 0.000 1.024 350 V CB -0.921 30.976 31.823 0.124 0.000 0.648 350 V HN 0.873 nan 8.190 nan 0.000 0.447 351 D N -0.106 120.359 120.400 0.108 0.000 2.144 351 D HA -0.160 4.444 4.640 -0.061 0.000 0.199 351 D C 1.869 178.230 176.300 0.102 0.000 0.984 351 D CA 1.365 55.427 54.000 0.104 0.000 0.834 351 D CB -0.165 40.692 40.800 0.095 0.000 0.955 351 D HN 0.440 nan 8.370 nan 0.000 0.465 352 D N 0.430 120.888 120.400 0.097 0.000 2.123 352 D HA -0.029 4.574 4.640 -0.061 0.000 0.200 352 D C 2.066 178.443 176.300 0.127 0.000 0.976 352 D CA 0.862 54.919 54.000 0.095 0.000 0.831 352 D CB -0.176 40.675 40.800 0.084 0.000 0.974 352 D HN 0.079 nan 8.370 nan 0.000 0.469 353 A N 0.722 123.620 122.820 0.130 0.000 1.933 353 A HA -0.109 4.174 4.320 -0.061 0.000 0.218 353 A C 2.312 180.009 177.584 0.189 0.000 1.175 353 A CA 0.807 52.932 52.037 0.147 0.000 0.628 353 A CB -0.761 18.297 19.000 0.096 0.000 0.814 353 A HN 0.214 nan 8.150 nan 0.000 0.444 354 L N -0.609 120.718 121.223 0.173 0.000 2.362 354 L HA -0.167 4.136 4.340 -0.061 0.000 0.219 354 L C 2.446 179.442 176.870 0.210 0.000 1.134 354 L CA 0.767 55.743 54.840 0.225 0.000 0.807 354 L CB -0.178 42.008 42.059 0.211 0.000 0.927 354 L HN 0.418 nan 8.230 nan 0.000 0.447 355 Q N -1.725 118.167 119.800 0.153 0.000 2.376 355 Q HA 0.014 4.317 4.340 -0.061 0.000 0.206 355 Q C 0.698 176.752 176.000 0.090 0.000 0.921 355 Q CA 0.183 56.038 55.803 0.086 0.000 0.911 355 Q CB -0.067 28.697 28.738 0.044 0.000 1.032 355 Q HN 0.443 nan 8.270 nan 0.000 0.510 356 H N 3.490 122.599 119.070 0.066 0.000 3.064 356 H HA -0.039 4.498 4.556 -0.032 0.000 0.329 356 H C -1.412 173.956 175.328 0.066 0.000 1.020 356 H CA -0.696 55.389 56.048 0.063 0.000 1.402 356 H CB 1.222 31.037 29.762 0.088 0.000 1.379 356 H HN -0.060 nan 8.280 nan 0.000 0.594 357 P HA -0.200 nan 4.420 nan 0.000 0.219 357 P C 1.320 178.712 177.300 0.153 0.000 1.146 357 P CA 1.196 64.298 63.100 0.003 0.000 0.808 357 P CB -0.118 31.518 31.700 -0.107 0.000 0.779 358 Y N 0.677 121.149 120.300 0.288 0.000 2.293 358 Y HA -0.133 4.375 4.550 -0.070 0.000 0.291 358 Y C 2.164 178.177 175.900 0.189 0.000 1.137 358 Y CA 1.376 59.586 58.100 0.182 0.000 1.202 358 Y CB -0.379 38.158 38.460 0.130 0.000 0.990 358 Y HN -0.200 nan 8.280 nan 0.000 0.537 359 I N 0.052 120.777 120.570 0.258 0.000 2.810 359 I HA -0.119 4.014 4.170 -0.061 0.000 0.262 359 I C 1.742 177.981 176.117 0.204 0.000 1.131 359 I CA 1.070 62.527 61.300 0.262 0.000 1.453 359 I CB -1.553 36.651 38.000 0.339 0.000 1.161 359 I HN 0.329 nan 8.210 nan 0.000 0.444 360 N N 2.051 120.832 118.700 0.135 0.000 2.513 360 N HA -0.146 4.557 4.740 -0.061 0.000 0.187 360 N C 1.388 176.876 175.510 -0.038 0.000 1.056 360 N CA 0.913 54.006 53.050 0.071 0.000 0.907 360 N CB -1.192 37.299 38.487 0.008 0.000 0.954 360 N HN 0.172 nan 8.380 nan 0.000 0.445 361 V N -1.213 118.596 119.914 -0.174 0.000 2.660 361 V HA -0.196 3.887 4.120 -0.061 0.000 0.257 361 V C 1.238 176.983 176.094 -0.582 0.000 1.088 361 V CA 1.534 63.579 62.300 -0.425 0.000 1.106 361 V CB -0.853 30.593 31.823 -0.627 0.000 0.686 361 V HN 0.486 nan 8.190 nan 0.000 0.481 362 W N -2.655 118.493 121.300 -0.252 0.000 3.107 362 W HA 0.290 4.919 4.660 -0.052 0.000 0.293 362 W C 1.285 177.486 176.519 -0.529 0.000 1.239 362 W CA -0.700 56.340 57.345 -0.508 0.000 1.653 362 W CB -0.101 28.833 29.460 -0.876 0.000 1.068 362 W HN 0.228 nan 8.180 nan 0.000 0.615 386 T N -0.190 113.875 114.554 -0.815 0.000 2.944 386 T HA 0.369 4.683 4.350 -0.061 0.000 0.284 386 T C 1.883 176.533 174.700 -0.084 0.000 1.010 386 T CA -0.343 61.487 62.100 -0.450 0.000 1.025 386 T CB 1.445 70.072 68.868 -0.401 0.000 1.079 386 T HN 0.501 nan 8.240 nan 0.000 0.516 387 I N -0.621 119.979 120.570 0.050 0.000 2.185 387 I HA -0.228 3.906 4.170 -0.061 0.000 0.246 387 I C 2.167 178.335 176.117 0.084 0.000 1.088 387 I CA 1.568 62.964 61.300 0.160 0.000 1.347 387 I CB -0.803 37.273 38.000 0.125 0.000 1.041 387 I HN 0.719 nan 8.210 nan 0.000 0.415 388 E N 1.124 121.310 120.200 -0.023 0.000 2.077 388 E HA -0.207 4.107 4.350 -0.061 0.000 0.193 388 E C 2.194 178.736 176.600 -0.096 0.000 0.989 388 E CA 1.717 58.073 56.400 -0.072 0.000 0.800 388 E CB -0.212 29.439 29.700 -0.081 0.000 0.746 388 E HN 0.678 nan 8.360 nan 0.000 0.452 389 E N 0.072 120.186 120.200 -0.143 0.000 2.072 389 E HA -0.157 4.156 4.350 -0.061 0.000 0.190 389 E C 1.873 178.374 176.600 -0.166 0.000 0.982 389 E CA 0.813 57.087 56.400 -0.211 0.000 0.803 389 E CB -0.176 29.312 29.700 -0.354 0.000 0.755 389 E HN 0.369 nan 8.360 nan 0.000 0.453 390 W N 1.826 123.074 121.300 -0.086 0.000 2.358 390 W HA -0.138 4.485 4.660 -0.061 0.000 0.303 390 W C 2.510 179.014 176.519 -0.024 0.000 1.208 390 W CA 0.637 57.950 57.345 -0.054 0.000 1.274 390 W CB 0.023 29.501 29.460 0.029 0.000 1.138 390 W HN 0.004 nan 8.180 nan 0.000 0.515 391 K N 0.878 121.351 120.400 0.121 0.000 2.059 391 K HA -0.319 3.965 4.320 -0.061 0.000 0.212 391 K C 1.898 178.543 176.600 0.075 0.000 1.050 391 K CA 2.217 58.412 56.287 -0.154 0.000 0.927 391 K CB -0.303 31.874 32.500 -0.539 0.000 0.714 391 K HN 0.151 nan 8.250 nan 0.000 0.447 392 E N 0.336 120.544 120.200 0.014 0.000 2.072 392 E HA -0.154 4.159 4.350 -0.061 0.000 0.191 392 E C 2.088 178.740 176.600 0.087 0.000 0.985 392 E CA 0.861 57.282 56.400 0.035 0.000 0.801 392 E CB -0.041 29.646 29.700 -0.020 0.000 0.750 392 E HN 0.280 nan 8.360 nan 0.000 0.452 393 L N 0.487 121.745 121.223 0.059 0.000 2.012 393 L HA -0.209 4.095 4.340 -0.061 0.000 0.210 393 L C 2.499 179.505 176.870 0.227 0.000 1.073 393 L CA 1.227 56.091 54.840 0.040 0.000 0.748 393 L CB -0.344 41.601 42.059 -0.190 0.000 0.891 393 L HN 0.270 nan 8.230 nan 0.000 0.431 394 I N -1.823 118.943 120.570 0.326 0.000 2.179 394 I HA -0.348 3.785 4.170 -0.061 0.000 0.242 394 I C 2.506 178.762 176.117 0.231 0.000 1.088 394 I CA 1.336 62.888 61.300 0.420 0.000 1.357 394 I CB -0.386 37.930 38.000 0.527 0.000 1.051 394 I HN 0.182 nan 8.210 nan 0.000 0.409 395 Y N 2.051 122.287 120.300 -0.106 0.000 2.114 395 Y HA -0.322 4.191 4.550 -0.061 0.000 0.282 395 Y C 2.481 178.253 175.900 -0.214 0.000 1.165 395 Y CA 1.702 59.501 58.100 -0.502 0.000 1.148 395 Y CB -0.357 37.712 38.460 -0.651 0.000 0.972 395 Y HN -0.001 nan 8.280 nan 0.000 0.504 396 K N -0.441 119.922 120.400 -0.061 0.000 2.044 396 K HA -0.266 4.018 4.320 -0.061 0.000 0.210 396 K C 2.078 178.635 176.600 -0.070 0.000 1.049 396 K CA 1.868 58.104 56.287 -0.086 0.000 0.927 396 K CB -0.244 32.270 32.500 0.023 0.000 0.713 396 K HN 0.173 nan 8.250 nan 0.000 0.443 397 E N 0.512 120.734 120.200 0.036 0.000 2.150 397 E HA -0.106 4.207 4.350 -0.061 0.000 0.193 397 E C 1.689 178.284 176.600 -0.008 0.000 0.985 397 E CA 0.749 57.177 56.400 0.046 0.000 0.814 397 E CB 0.084 29.857 29.700 0.123 0.000 0.752 397 E HN 0.029 nan 8.360 nan 0.000 0.466 398 V N 0.225 120.113 119.914 -0.043 0.000 2.548 398 V HA -0.207 3.876 4.120 -0.061 0.000 0.249 398 V C 2.123 178.146 176.094 -0.117 0.000 1.055 398 V CA 1.450 63.721 62.300 -0.048 0.000 1.065 398 V CB -0.392 31.411 31.823 -0.034 0.000 0.681 398 V HN 0.271 nan 8.190 nan 0.000 0.462 399 M N -0.207 119.237 119.600 -0.261 0.000 2.062 399 M HA 0.002 4.445 4.480 -0.061 0.000 0.259 399 M C 1.215 177.449 176.300 -0.110 0.000 1.076 399 M CA 0.955 56.103 55.300 -0.253 0.000 1.122 399 M CB -1.036 31.334 32.600 -0.383 0.000 1.312 399 M HN 0.298 nan 8.290 nan 0.000 0.412 400 N N 0.000 118.650 118.700 -0.084 0.000 1.763 400 N HA 0.000 4.703 4.740 -0.061 0.000 0.220 400 N CA 0.000 53.029 53.050 -0.035 0.000 0.885 400 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667