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 2ok1_1_A DATA FIRST_RESID 46 DATA SEQUENCE NQFYSVEVGD STFTVLKRYQ NLKPIXXGAQ 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 HPYINVWYDP AEVEAPPPXX XXXXXDEREH 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 0.000 175.551 175.510 0.069 0.000 1.280 46 N CA 0.000 53.106 53.050 0.093 0.000 0.885 46 N CB 0.000 38.565 38.487 0.131 0.000 1.341 47 Q N 1.356 121.193 119.800 0.062 0.000 2.360 47 Q HA 0.195 4.521 4.340 -0.023 0.000 0.202 47 Q C -0.508 175.302 176.000 -0.316 0.000 0.915 47 Q CA 0.394 56.103 55.803 -0.155 0.000 0.943 47 Q CB 0.176 28.746 28.738 -0.279 0.000 1.064 47 Q HN 0.312 nan 8.270 nan 0.000 0.511 48 F N 0.943 120.917 119.950 0.040 0.000 2.572 48 F HA 0.587 5.104 4.527 -0.016 0.000 0.342 48 F C -0.408 175.527 175.800 0.225 0.000 1.064 48 F CA -1.284 56.770 58.000 0.091 0.000 1.008 48 F CB 1.386 40.415 39.000 0.048 0.000 1.303 48 F HN 0.038 nan 8.300 nan 0.000 0.492 49 Y N -2.142 118.290 120.300 0.221 0.000 2.604 49 Y HA 0.654 5.186 4.550 -0.029 0.000 0.331 49 Y C -1.625 174.373 175.900 0.163 0.000 1.158 49 Y CA -1.253 56.937 58.100 0.149 0.000 1.056 49 Y CB 0.994 39.508 38.460 0.089 0.000 1.330 49 Y HN 0.374 nan 8.280 nan 0.000 0.457 50 S N 2.296 117.955 115.700 -0.068 0.000 2.508 50 S HA 0.741 5.197 4.470 -0.023 0.000 0.284 50 S C -0.789 173.734 174.600 -0.129 0.000 1.192 50 S CA -0.703 57.422 58.200 -0.124 0.000 1.070 50 S CB 1.557 64.767 63.200 0.017 0.000 1.004 50 S HN 0.559 nan 8.310 nan 0.000 0.493 51 V N 2.492 122.336 119.914 -0.117 0.000 2.769 51 V HA 0.436 4.542 4.120 -0.023 0.000 0.312 51 V C -0.131 176.023 176.094 0.100 0.000 1.061 51 V CA -0.862 61.451 62.300 0.021 0.000 0.931 51 V CB 2.053 33.892 31.823 0.026 0.000 1.010 51 V HN 0.801 nan 8.190 nan 0.000 0.433 52 E N 1.603 121.861 120.200 0.098 0.000 2.156 52 E HA 0.577 4.913 4.350 -0.023 0.000 0.279 52 E C -1.549 175.114 176.600 0.106 0.000 0.965 52 E CA -0.346 56.121 56.400 0.113 0.000 0.789 52 E CB 2.030 31.778 29.700 0.081 0.000 1.098 52 E HN 0.444 nan 8.360 nan 0.000 0.397 53 V N 3.762 123.763 119.914 0.144 0.000 2.380 53 V HA 0.409 4.515 4.120 -0.023 0.000 0.286 53 V C 0.695 176.851 176.094 0.104 0.000 1.015 53 V CA -0.029 62.326 62.300 0.092 0.000 0.834 53 V CB 0.723 32.560 31.823 0.024 0.000 1.009 53 V HN 1.029 nan 8.190 nan 0.000 0.428 54 G N 4.701 113.541 108.800 0.066 0.000 2.582 54 G HA2 -0.292 3.654 3.960 -0.023 0.000 0.288 54 G HA3 -0.292 3.654 3.960 -0.023 0.000 0.288 54 G C 0.551 175.488 174.900 0.060 0.000 1.247 54 G CA 0.639 45.773 45.100 0.056 0.000 0.972 54 G HN 0.605 nan 8.290 nan 0.000 0.557 55 D N 0.991 121.421 120.400 0.050 0.000 2.311 55 D HA 0.091 4.717 4.640 -0.023 0.000 0.212 55 D C 1.406 177.732 176.300 0.042 0.000 0.972 55 D CA 1.539 55.560 54.000 0.035 0.000 0.887 55 D CB -0.131 40.680 40.800 0.018 0.000 0.915 55 D HN 0.368 nan 8.370 nan 0.000 0.497 56 S N -0.815 114.937 115.700 0.087 0.000 2.549 56 S HA 0.474 4.931 4.470 -0.023 0.000 0.297 56 S C 0.001 174.690 174.600 0.150 0.000 1.115 56 S CA -0.760 57.496 58.200 0.094 0.000 1.059 56 S CB 2.411 65.702 63.200 0.152 0.000 1.046 56 S HN -0.126 nan 8.310 nan 0.000 0.506 57 T N 2.698 117.299 114.554 0.078 0.000 2.772 57 T HA 0.461 4.797 4.350 -0.023 0.000 0.288 57 T C -0.974 173.791 174.700 0.109 0.000 0.994 57 T CA -0.232 61.938 62.100 0.117 0.000 0.951 57 T CB -0.042 68.858 68.868 0.055 0.000 0.933 57 T HN 0.361 nan 8.240 nan 0.000 0.447 58 F N 2.581 122.575 119.950 0.075 0.000 2.371 58 F HA 0.321 4.832 4.527 -0.027 0.000 0.363 58 F C 1.027 176.832 175.800 0.008 0.000 1.122 58 F CA -0.633 57.456 58.000 0.148 0.000 1.129 58 F CB 1.063 40.142 39.000 0.132 0.000 1.173 58 F HN 0.369 nan 8.300 nan 0.000 0.489 59 T N 4.889 119.511 114.554 0.114 0.000 2.832 59 T HA 0.531 4.868 4.350 -0.023 0.000 0.313 59 T C -0.191 174.492 174.700 -0.028 0.000 1.035 59 T CA -0.516 61.584 62.100 0.001 0.000 0.950 59 T CB 0.214 69.091 68.868 0.015 0.000 0.984 59 T HN 0.374 nan 8.240 nan 0.000 0.486 60 V N 1.630 121.602 119.914 0.096 0.000 3.113 60 V HA 0.682 4.788 4.120 -0.023 0.000 0.316 60 V C 0.022 176.198 176.094 0.136 0.000 1.125 60 V CA -1.625 60.831 62.300 0.260 0.000 1.026 60 V CB 1.158 33.179 31.823 0.329 0.000 1.080 60 V HN 0.666 nan 8.190 nan 0.000 0.444 61 L N 1.324 122.258 121.223 -0.482 0.000 2.506 61 L HA 0.208 4.534 4.340 -0.023 0.000 0.281 61 L C 1.673 178.391 176.870 -0.253 0.000 1.228 61 L CA 0.068 54.450 54.840 -0.764 0.000 0.850 61 L CB 0.194 41.662 42.059 -0.986 0.000 1.110 61 L HN 0.781 nan 8.230 nan 0.000 0.496 62 K N 1.974 122.222 120.400 -0.253 0.000 2.442 62 K HA -0.123 4.183 4.320 -0.023 0.000 0.198 62 K C 1.835 178.295 176.600 -0.232 0.000 1.042 62 K CA 0.748 56.942 56.287 -0.155 0.000 0.958 62 K CB -0.069 32.305 32.500 -0.211 0.000 0.766 62 K HN 0.566 nan 8.250 nan 0.000 0.474 63 R N 0.086 120.344 120.500 -0.403 0.000 2.148 63 R HA -0.090 4.236 4.340 -0.023 0.000 0.227 63 R C 0.004 176.045 176.300 -0.432 0.000 1.103 63 R CA 0.836 56.646 56.100 -0.483 0.000 0.983 63 R CB -0.390 29.492 30.300 -0.698 0.000 0.874 63 R HN 0.008 nan 8.270 nan 0.000 0.451 64 Y N 2.283 122.562 120.300 -0.034 0.000 2.327 64 Y HA 0.336 4.874 4.550 -0.019 0.000 0.336 64 Y C 0.188 176.180 175.900 0.153 0.000 1.035 64 Y CA -0.761 57.359 58.100 0.034 0.000 1.165 64 Y CB 1.098 39.605 38.460 0.079 0.000 1.181 64 Y HN 0.048 nan 8.280 nan 0.000 0.494 65 Q N 1.068 121.046 119.800 0.298 0.000 2.458 65 Q HA 0.286 4.612 4.340 -0.023 0.000 0.282 65 Q C -0.570 175.584 176.000 0.257 0.000 1.106 65 Q CA -1.626 54.338 55.803 0.270 0.000 0.814 65 Q CB 1.767 30.658 28.738 0.256 0.000 1.425 65 Q HN 0.803 nan 8.270 nan 0.000 0.437 66 N N 0.057 118.877 118.700 0.200 0.000 2.913 66 N HA -0.227 4.499 4.740 -0.023 0.000 0.305 66 N C -1.044 174.540 175.510 0.123 0.000 1.084 66 N CA 0.304 53.443 53.050 0.149 0.000 0.811 66 N CB -0.841 37.701 38.487 0.092 0.000 0.984 66 N HN 0.422 nan 8.380 nan 0.000 0.605 67 L N 0.408 121.699 121.223 0.113 0.000 2.456 67 L HA 0.195 4.521 4.340 -0.023 0.000 0.272 67 L C 1.070 177.923 176.870 -0.027 0.000 1.189 67 L CA 0.070 54.914 54.840 0.006 0.000 0.846 67 L CB 0.217 42.227 42.059 -0.082 0.000 1.111 67 L HN 0.700 nan 8.230 nan 0.000 0.475 68 K N 2.095 122.457 120.400 -0.065 0.000 2.512 68 K HA 0.695 5.001 4.320 -0.023 0.000 0.263 68 K C -3.012 173.532 176.600 -0.093 0.000 0.966 68 K CA -2.118 54.135 56.287 -0.056 0.000 0.851 68 K CB 1.818 34.308 32.500 -0.016 0.000 1.395 68 K HN 0.114 nan 8.250 nan 0.000 0.440 69 P HA 0.253 nan 4.420 nan 0.000 0.274 69 P C -0.502 176.774 177.300 -0.040 0.000 1.237 69 P CA -0.377 62.688 63.100 -0.059 0.000 0.793 69 P CB 0.574 32.262 31.700 -0.021 0.000 0.977 74 A N -0.709 122.116 122.820 0.008 0.000 2.713 74 A HA 0.543 4.849 4.320 -0.023 0.000 0.212 74 A C 1.431 179.023 177.584 0.013 0.000 2.263 74 A CA 1.054 53.095 52.037 0.007 0.000 1.645 74 A CB -0.502 18.503 19.000 0.008 0.000 1.159 74 A HN 0.996 nan 8.150 nan 0.000 0.394 75 Q N -0.313 119.505 119.800 0.030 0.000 2.217 75 Q HA 0.488 4.815 4.340 -0.023 0.000 0.226 75 Q C 0.268 176.295 176.000 0.045 0.000 0.875 75 Q CA 0.210 56.055 55.803 0.070 0.000 0.974 75 Q CB 0.061 28.899 28.738 0.167 0.000 1.079 75 Q HN 0.686 nan 8.270 nan 0.000 0.463 76 G N 0.321 109.119 108.800 -0.004 0.000 2.554 76 G HA2 0.444 4.391 3.960 -0.023 0.000 0.306 76 G HA3 0.444 4.391 3.960 -0.023 0.000 0.306 76 G C -1.494 173.390 174.900 -0.027 0.000 1.320 76 G CA -0.809 44.264 45.100 -0.045 0.000 0.800 76 G HN 0.107 nan 8.290 nan 0.000 0.481 77 I N 0.284 120.834 120.570 -0.033 0.000 2.525 77 I HA 0.691 4.847 4.170 -0.023 0.000 0.301 77 I C -0.206 176.036 176.117 0.208 0.000 0.992 77 I CA -1.120 60.218 61.300 0.064 0.000 1.162 77 I CB 1.103 39.130 38.000 0.045 0.000 1.332 77 I HN 0.193 nan 8.210 nan 0.000 0.458 78 V N 3.904 123.959 119.914 0.235 0.000 2.760 78 V HA 0.454 4.561 4.120 -0.023 0.000 0.309 78 V C -0.591 175.517 176.094 0.024 0.000 1.077 78 V CA -0.456 61.952 62.300 0.179 0.000 0.910 78 V CB 2.302 34.168 31.823 0.073 0.000 1.008 78 V HN 0.883 nan 8.190 nan 0.000 0.424 79 C N 3.020 122.234 119.300 -0.143 0.000 2.561 79 C HA 0.893 5.340 4.460 -0.023 0.000 0.319 79 C C 0.689 175.581 174.990 -0.163 0.000 1.198 79 C CA -0.643 58.180 59.018 -0.326 0.000 1.665 79 C CB 1.540 28.773 27.740 -0.845 0.000 2.258 79 C HN 1.050 nan 8.230 nan 0.000 0.493 80 A N 1.871 124.622 122.820 -0.114 0.000 2.316 80 A HA 0.882 5.188 4.320 -0.023 0.000 0.284 80 A C -0.140 177.423 177.584 -0.036 0.000 1.115 80 A CA 0.088 52.094 52.037 -0.051 0.000 0.812 80 A CB 0.484 19.473 19.000 -0.019 0.000 1.064 80 A HN 1.615 nan 8.150 nan 0.000 0.489 81 A N 0.506 123.336 122.820 0.016 0.000 2.612 81 A HA 0.594 4.900 4.320 -0.023 0.000 0.293 81 A C -1.493 176.189 177.584 0.164 0.000 1.075 81 A CA -0.476 51.611 52.037 0.084 0.000 0.680 81 A CB 0.648 19.686 19.000 0.063 0.000 1.279 81 A HN 1.457 nan 8.150 nan 0.000 0.411 82 Y N 1.194 121.559 120.300 0.109 0.000 2.323 82 Y HA 0.570 5.110 4.550 -0.016 0.000 0.331 82 Y C -0.580 175.426 175.900 0.177 0.000 1.092 82 Y CA -0.639 57.527 58.100 0.110 0.000 1.150 82 Y CB 1.357 39.857 38.460 0.067 0.000 1.200 82 Y HN 0.616 nan 8.280 nan 0.000 0.472 83 D N 4.750 124.673 120.400 -0.795 0.000 2.460 83 D HA 0.339 4.965 4.640 -0.023 0.000 0.232 83 D C 0.407 176.129 176.300 -0.962 0.000 1.079 83 D CA 0.072 53.741 54.000 -0.551 0.000 0.864 83 D CB 1.427 42.172 40.800 -0.092 0.000 1.048 83 D HN 0.807 nan 8.370 nan 0.000 0.523 84 A N 3.176 125.553 122.820 -0.739 0.000 2.015 84 A HA -0.078 4.228 4.320 -0.023 0.000 0.219 84 A C 2.049 179.521 177.584 -0.188 0.000 1.163 84 A CA 0.959 52.808 52.037 -0.313 0.000 0.646 84 A CB -0.069 18.911 19.000 -0.033 0.000 0.806 84 A HN 0.481 nan 8.150 nan 0.000 0.448 85 V N -0.469 119.303 119.914 -0.235 0.000 2.379 85 V HA -0.143 3.964 4.120 -0.023 0.000 0.245 85 V C 2.296 178.327 176.094 -0.106 0.000 1.044 85 V CA 1.765 63.970 62.300 -0.159 0.000 1.036 85 V CB -0.439 31.269 31.823 -0.191 0.000 0.664 85 V HN 0.570 nan 8.190 nan 0.000 0.453 86 L N -0.706 120.448 121.223 -0.115 0.000 2.513 86 L HA 0.193 4.519 4.340 -0.023 0.000 0.222 86 L C 1.173 178.020 176.870 -0.038 0.000 1.096 86 L CA 0.714 55.521 54.840 -0.055 0.000 0.857 86 L CB -0.039 42.005 42.059 -0.026 0.000 1.026 86 L HN 0.440 nan 8.230 nan 0.000 0.469 87 D N 1.162 121.509 120.400 -0.089 0.000 3.068 87 D HA -0.185 4.441 4.640 -0.023 0.000 0.218 87 D C 0.216 176.593 176.300 0.129 0.000 1.145 87 D CA 0.710 54.744 54.000 0.057 0.000 0.896 87 D CB -0.317 40.546 40.800 0.106 0.000 1.105 87 D HN 0.529 nan 8.370 nan 0.000 0.423 88 R N -0.842 119.664 120.500 0.010 0.000 2.750 88 R HA 0.633 4.960 4.340 -0.023 0.000 0.281 88 R C -0.222 176.117 176.300 0.065 0.000 0.972 88 R CA -1.034 55.113 56.100 0.079 0.000 0.912 88 R CB 0.771 31.101 30.300 0.050 0.000 1.187 88 R HN -0.148 nan 8.270 nan 0.000 0.464 89 N N 0.925 119.709 118.700 0.140 0.000 2.479 89 N HA 0.181 4.907 4.740 -0.023 0.000 0.257 89 N C -0.014 175.536 175.510 0.066 0.000 1.232 89 N CA -0.048 53.080 53.050 0.130 0.000 0.920 89 N CB 1.425 39.987 38.487 0.125 0.000 1.105 89 N HN 0.522 nan 8.380 nan 0.000 0.444 90 V N -2.414 117.529 119.914 0.048 0.000 3.160 90 V HA 0.925 5.031 4.120 -0.023 0.000 0.310 90 V C -0.504 175.583 176.094 -0.012 0.000 1.181 90 V CA -1.267 61.040 62.300 0.012 0.000 1.047 90 V CB 1.482 33.296 31.823 -0.014 0.000 1.068 90 V HN 0.672 nan 8.190 nan 0.000 0.441 91 A N 2.201 125.010 122.820 -0.018 0.000 2.312 91 A HA 0.909 5.215 4.320 -0.023 0.000 0.326 91 A C -0.530 177.037 177.584 -0.027 0.000 1.172 91 A CA -0.719 51.306 52.037 -0.020 0.000 0.821 91 A CB 0.598 19.597 19.000 -0.002 0.000 1.166 91 A HN 0.920 nan 8.150 nan 0.000 0.493 92 I N 1.990 122.558 120.570 -0.004 0.000 2.411 92 I HA 0.322 4.478 4.170 -0.023 0.000 0.284 92 I C -0.008 176.239 176.117 0.216 0.000 1.012 92 I CA -0.421 60.934 61.300 0.091 0.000 1.119 92 I CB 1.701 39.785 38.000 0.141 0.000 1.261 92 I HN 0.682 nan 8.210 nan 0.000 0.448 93 K N 6.593 127.075 120.400 0.136 0.000 2.156 93 K HA 0.389 4.696 4.320 -0.023 0.000 0.271 93 K C -0.619 175.953 176.600 -0.047 0.000 0.995 93 K CA -0.682 55.658 56.287 0.089 0.000 0.890 93 K CB 1.451 33.965 32.500 0.024 0.000 1.073 93 K HN 0.470 nan 8.250 nan 0.000 0.454 94 K N 5.066 125.357 120.400 -0.181 0.000 2.185 94 K HA 0.306 4.613 4.320 -0.023 0.000 0.269 94 K C -1.154 175.197 176.600 -0.416 0.000 0.987 94 K CA -0.570 55.347 56.287 -0.617 0.000 0.865 94 K CB 0.755 32.688 32.500 -0.946 0.000 1.090 94 K HN 0.552 nan 8.250 nan 0.000 0.450 95 L N 3.504 124.467 121.223 -0.432 0.000 2.353 95 L HA 0.264 4.590 4.340 -0.023 0.000 0.270 95 L C -0.681 176.009 176.870 -0.301 0.000 1.003 95 L CA -0.532 54.155 54.840 -0.255 0.000 0.862 95 L CB 1.826 43.811 42.059 -0.123 0.000 1.221 95 L HN 0.609 nan 8.230 nan 0.000 0.430 96 S N 2.779 118.288 115.700 -0.318 0.000 2.513 96 S HA 0.331 4.787 4.470 -0.023 0.000 0.276 96 S C 0.336 174.686 174.600 -0.417 0.000 1.254 96 S CA -0.648 57.345 58.200 -0.345 0.000 1.053 96 S CB 0.866 63.883 63.200 -0.306 0.000 0.958 96 S HN 0.595 nan 8.310 nan 0.000 0.491 97 R N 0.867 121.021 120.500 -0.575 0.000 3.184 97 R HA -0.142 4.184 4.340 -0.023 0.000 0.242 97 R C -2.017 173.702 176.300 -0.968 0.000 0.907 97 R CA 0.354 55.804 56.100 -1.082 0.000 0.618 97 R CB -1.586 28.268 30.300 -0.743 0.000 1.016 97 R HN 0.551 nan 8.270 nan 0.000 0.469 98 P HA -0.181 nan 4.420 nan 0.000 0.225 98 P C 0.817 178.072 177.300 -0.075 0.000 1.148 98 P CA 1.246 64.278 63.100 -0.114 0.000 0.779 98 P CB -0.115 31.608 31.700 0.038 0.000 0.780 99 F N -1.071 118.897 119.950 0.029 0.000 2.797 99 F HA 0.303 4.815 4.527 -0.025 0.000 0.302 99 F C 1.815 177.647 175.800 0.053 0.000 1.130 99 F CA -0.210 57.822 58.000 0.053 0.000 1.387 99 F CB -1.285 37.810 39.000 0.158 0.000 1.107 99 F HN -0.180 nan 8.300 nan 0.000 0.577 100 Q N 0.800 120.496 119.800 -0.174 0.000 2.360 100 Q HA 0.075 4.401 4.340 -0.023 0.000 0.202 100 Q C -0.138 175.837 176.000 -0.042 0.000 0.915 100 Q CA -0.007 55.760 55.803 -0.059 0.000 0.943 100 Q CB -0.004 28.615 28.738 -0.197 0.000 1.064 100 Q HN 0.286 nan 8.270 nan 0.000 0.511 101 N N 0.568 119.242 118.700 -0.044 0.000 2.504 101 N HA 0.044 4.770 4.740 -0.023 0.000 0.280 101 N C 0.523 176.035 175.510 0.002 0.000 1.052 101 N CA -0.037 53.002 53.050 -0.018 0.000 0.887 101 N CB 1.345 39.794 38.487 -0.063 0.000 1.323 101 N HN -0.098 nan 8.380 nan 0.000 0.509 102 Q N 1.473 121.305 119.800 0.053 0.000 2.029 102 Q HA -0.132 4.194 4.340 -0.023 0.000 0.209 102 Q C 1.024 177.008 176.000 -0.027 0.000 0.999 102 Q CA 2.016 57.875 55.803 0.093 0.000 0.857 102 Q CB -0.610 28.238 28.738 0.184 0.000 0.926 102 Q HN 0.665 nan 8.270 nan 0.000 0.415 103 T N 0.514 115.071 114.554 0.005 0.000 2.720 103 T HA -0.184 4.152 4.350 -0.023 0.000 0.268 103 T C 1.653 176.304 174.700 -0.081 0.000 1.037 103 T CA 1.485 63.573 62.100 -0.020 0.000 1.144 103 T CB -0.324 68.548 68.868 0.006 0.000 0.864 103 T HN 0.405 nan 8.240 nan 0.000 0.444 104 H N 0.525 119.498 119.070 -0.161 0.000 2.395 104 H HA 0.090 4.632 4.556 -0.023 0.000 0.299 104 H C 2.382 177.547 175.328 -0.270 0.000 1.070 104 H CA 1.346 57.288 56.048 -0.177 0.000 1.356 104 H CB -0.097 29.571 29.762 -0.156 0.000 1.401 104 H HN 0.368 nan 8.280 nan 0.000 0.524 105 A N 1.435 124.031 122.820 -0.374 0.000 1.902 105 A HA -0.159 4.148 4.320 -0.023 0.000 0.217 105 A C 2.462 179.455 177.584 -0.986 0.000 1.181 105 A CA 1.569 53.199 52.037 -0.678 0.000 0.623 105 A CB -0.504 17.883 19.000 -1.023 0.000 0.818 105 A HN 0.392 nan 8.150 nan 0.000 0.443 106 K N -0.397 119.368 120.400 -1.059 0.000 2.057 106 K HA -0.181 4.125 4.320 -0.023 0.000 0.207 106 K C 2.341 178.788 176.600 -0.255 0.000 1.049 106 K CA 1.604 57.464 56.287 -0.710 0.000 0.931 106 K CB -0.198 32.185 32.500 -0.194 0.000 0.714 106 K HN 0.464 nan 8.250 nan 0.000 0.440 107 R N -0.014 120.330 120.500 -0.260 0.000 2.115 107 R HA -0.055 4.271 4.340 -0.023 0.000 0.230 107 R C 2.010 178.192 176.300 -0.196 0.000 1.111 107 R CA 1.217 57.209 56.100 -0.181 0.000 0.976 107 R CB -0.170 30.016 30.300 -0.191 0.000 0.870 107 R HN 0.229 nan 8.270 nan 0.000 0.445 108 A N -0.139 122.499 122.820 -0.304 0.000 1.968 108 A HA -0.159 4.147 4.320 -0.023 0.000 0.217 108 A C 1.892 179.434 177.584 -0.071 0.000 1.169 108 A CA 0.856 52.756 52.037 -0.228 0.000 0.638 108 A CB -0.646 18.172 19.000 -0.303 0.000 0.812 108 A HN 0.604 nan 8.150 nan 0.000 0.446 109 Y N 0.286 120.492 120.300 -0.156 0.000 2.200 109 Y HA -0.126 4.410 4.550 -0.023 0.000 0.290 109 Y C 2.454 178.335 175.900 -0.032 0.000 1.137 109 Y CA 2.019 60.100 58.100 -0.032 0.000 1.163 109 Y CB -0.272 38.222 38.460 0.057 0.000 0.988 109 Y HN 0.281 nan 8.280 nan 0.000 0.518 110 R N 0.348 120.818 120.500 -0.051 0.000 2.062 110 R HA -0.128 4.198 4.340 -0.023 0.000 0.231 110 R C 2.108 178.262 176.300 -0.243 0.000 1.136 110 R CA 1.696 57.711 56.100 -0.142 0.000 0.948 110 R CB -0.233 30.050 30.300 -0.029 0.000 0.845 110 R HN 0.314 nan 8.270 nan 0.000 0.430 111 E N 0.569 120.687 120.200 -0.138 0.000 2.331 111 E HA -0.210 4.127 4.350 -0.023 0.000 0.199 111 E C 1.767 178.300 176.600 -0.112 0.000 1.008 111 E CA 0.726 57.090 56.400 -0.059 0.000 0.843 111 E CB -0.007 29.729 29.700 0.060 0.000 0.761 111 E HN 0.244 nan 8.360 nan 0.000 0.507 112 L N 0.390 121.509 121.223 -0.173 0.000 2.102 112 L HA -0.080 4.247 4.340 -0.023 0.000 0.202 112 L C 2.425 179.164 176.870 -0.218 0.000 1.076 112 L CA 1.126 55.872 54.840 -0.156 0.000 0.761 112 L CB -0.492 41.479 42.059 -0.146 0.000 0.921 112 L HN 0.042 nan 8.230 nan 0.000 0.444 113 V N -2.820 116.883 119.914 -0.351 0.000 2.649 113 V HA -0.092 4.015 4.120 -0.023 0.000 0.248 113 V C 2.206 178.133 176.094 -0.277 0.000 1.054 113 V CA 1.247 63.358 62.300 -0.315 0.000 1.073 113 V CB -0.503 31.074 31.823 -0.410 0.000 0.699 113 V HN 0.361 nan 8.190 nan 0.000 0.463 114 L N -0.593 120.389 121.223 -0.402 0.000 2.044 114 L HA -0.003 4.323 4.340 -0.023 0.000 0.205 114 L C 2.772 179.357 176.870 -0.476 0.000 1.075 114 L CA 2.225 56.729 54.840 -0.560 0.000 0.747 114 L CB -0.438 40.987 42.059 -1.056 0.000 0.903 114 L HN 0.328 nan 8.230 nan 0.000 0.435 115 M N -0.292 119.081 119.600 -0.378 0.000 2.435 115 M HA -0.227 4.239 4.480 -0.023 0.000 0.262 115 M C 1.852 178.189 176.300 0.061 0.000 1.065 115 M CA 1.710 57.051 55.300 0.067 0.000 1.076 115 M CB 0.046 32.755 32.600 0.182 0.000 1.403 115 M HN 0.101 nan 8.290 nan 0.000 0.454 116 K N -1.565 118.817 120.400 -0.030 0.000 2.244 116 K HA -0.024 4.282 4.320 -0.023 0.000 0.200 116 K C 2.055 178.654 176.600 -0.002 0.000 1.052 116 K CA 0.748 57.033 56.287 -0.002 0.000 0.980 116 K CB -0.144 32.342 32.500 -0.023 0.000 0.838 116 K HN 0.436 nan 8.250 nan 0.000 0.481 117 C N 1.646 120.918 119.300 -0.048 0.000 2.425 117 C HA 0.010 4.457 4.460 -0.023 0.000 0.277 117 C C 1.142 176.154 174.990 0.036 0.000 1.280 117 C CA 0.140 59.141 59.018 -0.029 0.000 1.744 117 C CB -0.325 27.366 27.740 -0.082 0.000 1.989 117 C HN -0.004 nan 8.230 nan 0.000 0.491 118 V N 2.309 122.267 119.914 0.073 0.000 2.644 118 V HA 0.362 4.469 4.120 -0.023 0.000 0.295 118 V C -0.392 175.824 176.094 0.203 0.000 1.053 118 V CA 0.002 62.422 62.300 0.202 0.000 0.987 118 V CB 1.441 33.468 31.823 0.340 0.000 1.006 118 V HN 0.586 nan 8.190 nan 0.000 0.472 119 N N 2.034 120.877 118.700 0.238 0.000 2.478 119 N HA 0.453 5.179 4.740 -0.023 0.000 0.291 119 N C -1.294 174.262 175.510 0.077 0.000 1.090 119 N CA -0.448 52.686 53.050 0.141 0.000 0.911 119 N CB 1.046 39.588 38.487 0.092 0.000 1.546 119 N HN 0.873 nan 8.380 nan 0.000 0.500 120 H N 1.692 120.688 119.070 -0.124 0.000 3.094 120 H HA 0.162 4.704 4.556 -0.024 0.000 0.335 120 H C -0.267 174.965 175.328 -0.161 0.000 1.254 120 H CA -0.373 55.501 56.048 -0.291 0.000 1.240 120 H CB 1.468 30.872 29.762 -0.596 0.000 1.936 120 H HN 0.655 nan 8.280 nan 0.000 0.536 121 K N 1.947 122.046 120.400 -0.501 0.000 2.439 121 K HA 0.001 4.307 4.320 -0.023 0.000 0.197 121 K C -0.162 176.380 176.600 -0.097 0.000 1.041 121 K CA 1.683 57.824 56.287 -0.243 0.000 0.970 121 K CB 0.105 32.442 32.500 -0.271 0.000 0.773 121 K HN 0.367 nan 8.250 nan 0.000 0.479 122 N N 0.167 118.900 118.700 0.057 0.000 2.187 122 N HA 0.178 4.904 4.740 -0.023 0.000 0.212 122 N C -0.977 174.546 175.510 0.021 0.000 1.152 122 N CA -0.358 52.720 53.050 0.047 0.000 0.872 122 N CB 0.696 39.213 38.487 0.050 0.000 1.025 122 N HN 0.043 nan 8.380 nan 0.000 0.514 123 I N 1.041 121.642 120.570 0.052 0.000 2.493 123 I HA 0.313 4.469 4.170 -0.023 0.000 0.298 123 I C 0.048 176.163 176.117 -0.002 0.000 0.998 123 I CA -1.291 60.000 61.300 -0.015 0.000 1.137 123 I CB 1.429 39.450 38.000 0.036 0.000 1.310 123 I HN -0.069 nan 8.210 nan 0.000 0.445 124 I N 3.945 124.494 120.570 -0.036 0.000 2.556 124 I HA 0.113 4.269 4.170 -0.023 0.000 0.284 124 I C 0.505 176.661 176.117 0.064 0.000 1.114 124 I CA 0.921 62.223 61.300 0.003 0.000 1.418 124 I CB 0.784 38.775 38.000 -0.015 0.000 1.394 124 I HN 0.592 nan 8.210 nan 0.000 0.552 125 S N 6.244 121.985 115.700 0.068 0.000 2.568 125 S HA 0.542 4.998 4.470 -0.023 0.000 0.302 125 S C -0.904 173.744 174.600 0.080 0.000 1.082 125 S CA -0.838 57.419 58.200 0.094 0.000 1.009 125 S CB 1.064 64.311 63.200 0.078 0.000 1.069 125 S HN 0.549 nan 8.310 nan 0.000 0.500 126 L N 5.777 127.051 121.223 0.086 0.000 2.342 126 L HA 0.366 4.693 4.340 -0.023 0.000 0.285 126 L C 0.702 177.618 176.870 0.076 0.000 1.095 126 L CA 0.414 55.301 54.840 0.077 0.000 0.843 126 L CB -0.212 41.889 42.059 0.070 0.000 1.201 126 L HN 0.866 nan 8.230 nan 0.000 0.445 127 L N 3.642 124.914 121.223 0.081 0.000 2.109 127 L HA 0.057 4.383 4.340 -0.023 0.000 0.207 127 L C 0.422 177.366 176.870 0.123 0.000 1.086 127 L CA 0.617 55.512 54.840 0.091 0.000 0.760 127 L CB -0.135 41.980 42.059 0.093 0.000 0.910 127 L HN 0.760 nan 8.230 nan 0.000 0.437 128 N N -1.823 116.967 118.700 0.151 0.000 2.815 128 N HA 0.301 5.028 4.740 -0.023 0.000 0.253 128 N C -1.896 173.750 175.510 0.226 0.000 1.202 128 N CA -0.297 52.882 53.050 0.215 0.000 0.925 128 N CB 2.072 40.756 38.487 0.328 0.000 1.622 128 N HN -0.248 nan 8.380 nan 0.000 0.497 129 V N 3.345 123.402 119.914 0.239 0.000 2.709 129 V HA 0.950 5.057 4.120 -0.023 0.000 0.308 129 V C -1.549 174.743 176.094 0.330 0.000 1.062 129 V CA -0.449 61.969 62.300 0.196 0.000 0.901 129 V CB 0.985 32.871 31.823 0.106 0.000 1.003 129 V HN 0.639 nan 8.190 nan 0.000 0.425 130 F N 2.424 122.523 119.950 0.248 0.000 2.713 130 F HA 0.840 5.356 4.527 -0.019 0.000 0.311 130 F C -0.889 175.130 175.800 0.366 0.000 1.141 130 F CA -0.591 57.577 58.000 0.281 0.000 0.939 130 F CB 1.793 40.984 39.000 0.319 0.000 1.325 130 F HN 0.535 nan 8.300 nan 0.000 0.453 131 T N 1.999 116.881 114.554 0.547 0.000 2.861 131 T HA 0.495 4.832 4.350 -0.023 0.000 0.287 131 T C -2.162 172.735 174.700 0.328 0.000 1.003 131 T CA -1.963 60.416 62.100 0.465 0.000 0.977 131 T CB 1.901 71.086 68.868 0.528 0.000 0.996 131 T HN 0.577 nan 8.240 nan 0.000 0.448 132 P HA 0.030 nan 4.420 nan 0.000 0.222 132 P C 0.104 177.242 177.300 -0.270 0.000 1.153 132 P CA 0.520 63.206 63.100 -0.689 0.000 0.798 132 P CB 0.280 31.613 31.700 -0.612 0.000 0.796 133 Q N 0.410 120.233 119.800 0.038 0.000 2.392 133 Q HA 0.111 4.437 4.340 -0.023 0.000 0.262 133 Q C 1.051 177.164 176.000 0.189 0.000 1.003 133 Q CA 0.802 56.678 55.803 0.122 0.000 0.888 133 Q CB 0.466 29.334 28.738 0.218 0.000 1.260 133 Q HN 0.085 nan 8.270 nan 0.000 0.435 134 K N -0.214 120.273 120.400 0.145 0.000 2.373 134 K HA 0.138 4.444 4.320 -0.023 0.000 0.200 134 K C -0.213 176.493 176.600 0.176 0.000 1.054 134 K CA 0.313 56.697 56.287 0.162 0.000 1.065 134 K CB 0.904 33.468 32.500 0.107 0.000 0.886 134 K HN 0.789 nan 8.250 nan 0.000 0.546 135 T N -2.647 111.979 114.554 0.120 0.000 2.896 135 T HA 0.233 4.570 4.350 -0.023 0.000 0.297 135 T C 0.552 175.125 174.700 -0.213 0.000 1.108 135 T CA -0.907 61.209 62.100 0.027 0.000 1.004 135 T CB 1.553 70.426 68.868 0.008 0.000 1.159 135 T HN -0.096 nan 8.240 nan 0.000 0.499 136 L N 1.082 122.067 121.223 -0.396 0.000 2.012 136 L HA 0.033 4.359 4.340 -0.023 0.000 0.210 136 L C 2.596 179.293 176.870 -0.289 0.000 1.073 136 L CA 2.373 56.826 54.840 -0.645 0.000 0.748 136 L CB -0.914 40.900 42.059 -0.409 0.000 0.891 136 L HN 0.974 nan 8.230 nan 0.000 0.431 137 E N 0.255 120.360 120.200 -0.158 0.000 2.130 137 E HA -0.282 4.055 4.350 -0.023 0.000 0.196 137 E C 1.947 178.514 176.600 -0.056 0.000 0.998 137 E CA 1.942 58.288 56.400 -0.090 0.000 0.806 137 E CB -0.206 29.462 29.700 -0.054 0.000 0.738 137 E HN 0.802 nan 8.360 nan 0.000 0.459 138 E N -0.928 119.250 120.200 -0.036 0.000 2.476 138 E HA -0.023 4.313 4.350 -0.023 0.000 0.199 138 E C 0.106 176.736 176.600 0.049 0.000 1.021 138 E CA -0.528 55.876 56.400 0.005 0.000 0.907 138 E CB -0.413 29.297 29.700 0.016 0.000 0.974 138 E HN 0.171 nan 8.360 nan 0.000 0.489 139 F N 2.962 122.821 119.950 -0.151 0.000 2.623 139 F HA -0.120 4.395 4.527 -0.020 0.000 0.386 139 F C 0.971 176.818 175.800 0.079 0.000 1.068 139 F CA 1.069 59.014 58.000 -0.091 0.000 1.265 139 F CB 1.019 39.796 39.000 -0.372 0.000 1.026 139 F HN 0.128 nan 8.300 nan 0.000 0.568 140 Q N 2.299 121.818 119.800 -0.467 0.000 2.452 140 Q HA 0.146 4.472 4.340 -0.023 0.000 0.190 140 Q C -1.052 174.677 176.000 -0.450 0.000 0.710 140 Q CA -0.195 55.381 55.803 -0.379 0.000 0.917 140 Q CB 0.493 29.149 28.738 -0.138 0.000 1.282 140 Q HN 0.646 nan 8.270 nan 0.000 0.447 141 D N 1.476 121.736 120.400 -0.233 0.000 2.256 141 D HA 0.398 5.024 4.640 -0.023 0.000 0.246 141 D C -1.001 175.314 176.300 0.025 0.000 1.042 141 D CA -0.295 53.604 54.000 -0.169 0.000 0.841 141 D CB 2.612 43.350 40.800 -0.103 0.000 1.223 141 D HN 0.035 nan 8.370 nan 0.000 0.470 142 V N 2.419 122.283 119.914 -0.084 0.000 2.513 142 V HA 0.303 4.409 4.120 -0.023 0.000 0.299 142 V C -0.962 174.971 176.094 -0.268 0.000 1.035 142 V CA -0.700 61.611 62.300 0.019 0.000 0.889 142 V CB 1.073 32.964 31.823 0.113 0.000 0.988 142 V HN 0.401 nan 8.190 nan 0.000 0.440 143 Y N 4.366 124.435 120.300 -0.385 0.000 2.328 143 Y HA 0.617 5.155 4.550 -0.020 0.000 0.336 143 Y C -0.352 175.339 175.900 -0.348 0.000 0.960 143 Y CA -0.913 56.896 58.100 -0.485 0.000 1.134 143 Y CB 1.636 39.502 38.460 -0.990 0.000 1.166 143 Y HN 0.376 nan 8.280 nan 0.000 0.464 144 L N 4.550 125.749 121.223 -0.040 0.000 2.275 144 L HA 0.520 4.846 4.340 -0.023 0.000 0.288 144 L C -0.506 176.387 176.870 0.040 0.000 1.046 144 L CA -0.787 54.060 54.840 0.011 0.000 0.805 144 L CB 1.375 43.441 42.059 0.011 0.000 1.193 144 L HN 0.336 nan 8.230 nan 0.000 0.426 145 V N 5.064 125.014 119.914 0.060 0.000 2.370 145 V HA 0.580 4.686 4.120 -0.023 0.000 0.283 145 V C 0.222 176.341 176.094 0.041 0.000 1.023 145 V CA -0.473 61.841 62.300 0.024 0.000 0.857 145 V CB 1.282 33.120 31.823 0.026 0.000 0.985 145 V HN 0.742 nan 8.190 nan 0.000 0.443 146 M N 3.014 122.627 119.600 0.022 0.000 2.796 146 M HA 0.513 4.979 4.480 -0.023 0.000 0.303 146 M C -0.020 176.294 176.300 0.022 0.000 1.240 146 M CA -0.673 54.645 55.300 0.030 0.000 0.831 146 M CB 1.854 34.470 32.600 0.027 0.000 1.750 146 M HN 0.752 nan 8.290 nan 0.000 0.484 147 E N 1.249 121.464 120.200 0.025 0.000 2.373 147 E HA 0.274 4.610 4.350 -0.023 0.000 0.267 147 E C -1.204 175.406 176.600 0.016 0.000 1.032 147 E CA -0.574 55.840 56.400 0.023 0.000 0.889 147 E CB 1.008 30.721 29.700 0.022 0.000 0.984 147 E HN 0.500 nan 8.360 nan 0.000 0.425 148 L N 3.756 124.990 121.223 0.020 0.000 2.367 148 L HA 0.157 4.483 4.340 -0.023 0.000 0.275 148 L C -0.285 176.593 176.870 0.013 0.000 1.129 148 L CA 0.152 55.001 54.840 0.016 0.000 0.839 148 L CB 0.722 42.796 42.059 0.024 0.000 1.133 148 L HN 0.646 nan 8.230 nan 0.000 0.453 149 M N 2.805 122.409 119.600 0.006 0.000 2.792 149 M HA 0.325 4.791 4.480 -0.023 0.000 0.294 149 M C 0.365 176.668 176.300 0.004 0.000 1.215 149 M CA -0.389 54.913 55.300 0.003 0.000 0.883 149 M CB 1.005 33.602 32.600 -0.005 0.000 1.620 149 M HN 0.504 nan 8.290 nan 0.000 0.511 150 D N -0.288 120.114 120.400 0.003 0.000 2.423 150 D HA 0.438 5.064 4.640 -0.023 0.000 0.212 150 D C -0.005 176.296 176.300 0.002 0.000 1.060 150 D CA 0.472 54.475 54.000 0.004 0.000 0.872 150 D CB 1.103 41.906 40.800 0.006 0.000 1.012 150 D HN 0.562 nan 8.370 nan 0.000 0.503 151 A N 0.772 123.592 122.820 -0.001 0.000 2.564 151 A HA 0.458 4.765 4.320 -0.023 0.000 0.291 151 A C -1.162 176.417 177.584 -0.008 0.000 1.102 151 A CA -0.823 51.213 52.037 -0.002 0.000 0.660 151 A CB 1.413 20.415 19.000 0.002 0.000 1.283 151 A HN 0.060 nan 8.150 nan 0.000 0.430 152 N N -0.207 118.487 118.700 -0.009 0.000 2.518 152 N HA 0.380 5.106 4.740 -0.023 0.000 0.284 152 N C 0.303 175.802 175.510 -0.018 0.000 1.230 152 N CA -0.718 52.321 53.050 -0.019 0.000 0.941 152 N CB 1.295 39.770 38.487 -0.021 0.000 1.219 152 N HN 0.558 nan 8.380 nan 0.000 0.560 153 L N 0.088 121.291 121.223 -0.033 0.000 2.141 153 L HA -0.087 4.240 4.340 -0.023 0.000 0.209 153 L C 2.203 179.067 176.870 -0.011 0.000 1.094 153 L CA 0.890 55.712 54.840 -0.031 0.000 0.763 153 L CB -0.254 41.770 42.059 -0.059 0.000 0.908 153 L HN 0.629 nan 8.230 nan 0.000 0.437 154 C N -0.243 119.053 119.300 -0.007 0.000 2.413 154 C HA -0.210 4.237 4.460 -0.023 0.000 0.277 154 C C 2.709 177.716 174.990 0.029 0.000 1.265 154 C CA 0.860 59.890 59.018 0.020 0.000 1.752 154 C CB -0.774 26.982 27.740 0.027 0.000 1.998 154 C HN 0.560 nan 8.230 nan 0.000 0.489 155 Q N -0.350 119.461 119.800 0.019 0.000 2.123 155 Q HA -0.112 4.214 4.340 -0.023 0.000 0.199 155 Q C 2.256 178.272 176.000 0.027 0.000 0.966 155 Q CA 1.339 57.155 55.803 0.021 0.000 0.845 155 Q CB -0.122 28.624 28.738 0.013 0.000 0.907 155 Q HN 0.596 nan 8.270 nan 0.000 0.439 156 V N 0.931 120.859 119.914 0.022 0.000 2.379 156 V HA -0.216 3.890 4.120 -0.023 0.000 0.245 156 V C 2.092 178.212 176.094 0.044 0.000 1.044 156 V CA 1.300 63.617 62.300 0.027 0.000 1.036 156 V CB -0.438 31.395 31.823 0.016 0.000 0.664 156 V HN 0.363 nan 8.190 nan 0.000 0.453 157 I N 0.314 120.909 120.570 0.041 0.000 2.399 157 I HA -0.280 3.876 4.170 -0.023 0.000 0.254 157 I C 2.508 178.702 176.117 0.128 0.000 1.146 157 I CA 1.208 62.540 61.300 0.052 0.000 1.412 157 I CB -0.291 37.737 38.000 0.046 0.000 1.076 157 I HN 0.380 nan 8.210 nan 0.000 0.432 158 Q N -0.076 119.798 119.800 0.122 0.000 2.378 158 Q HA 0.104 4.430 4.340 -0.023 0.000 0.205 158 Q C 0.874 176.949 176.000 0.126 0.000 0.954 158 Q CA 0.565 56.456 55.803 0.145 0.000 0.901 158 Q CB -0.160 28.616 28.738 0.063 0.000 0.981 158 Q HN 0.517 nan 8.270 nan 0.000 0.483 159 M N 1.271 120.938 119.600 0.112 0.000 2.245 159 M HA 0.016 4.482 4.480 -0.023 0.000 0.330 159 M C 0.434 176.837 176.300 0.172 0.000 1.098 159 M CA 0.301 55.655 55.300 0.091 0.000 1.172 159 M CB 0.404 33.042 32.600 0.064 0.000 1.467 159 M HN -0.218 nan 8.290 nan 0.000 0.454 160 E N 3.276 123.539 120.200 0.105 0.000 1.791 160 E HA 0.207 4.543 4.350 -0.023 0.000 0.263 160 E C -0.781 175.873 176.600 0.090 0.000 1.213 160 E CA 0.108 56.585 56.400 0.128 0.000 0.991 160 E CB -0.364 29.366 29.700 0.050 0.000 1.068 160 E HN 0.514 nan 8.360 nan 0.000 0.417 161 L N 3.193 124.470 121.223 0.090 0.000 2.350 161 L HA 0.118 4.444 4.340 -0.023 0.000 0.275 161 L C 0.971 177.843 176.870 0.004 0.000 1.099 161 L CA -0.604 54.263 54.840 0.046 0.000 0.808 161 L CB 0.703 42.788 42.059 0.043 0.000 1.149 161 L HN 0.346 nan 8.230 nan 0.000 0.442 162 D N 0.041 120.449 120.400 0.013 0.000 2.432 162 D HA 0.077 4.703 4.640 -0.023 0.000 0.258 162 D C 0.750 177.060 176.300 0.017 0.000 1.146 162 D CA -0.440 53.548 54.000 -0.020 0.000 1.015 162 D CB 0.563 41.401 40.800 0.064 0.000 1.107 162 D HN 0.417 nan 8.370 nan 0.000 0.529 163 H N -0.741 118.462 119.070 0.223 0.000 2.428 163 H HA -0.073 4.469 4.556 -0.023 0.000 0.296 163 H C 1.648 177.082 175.328 0.177 0.000 1.062 163 H CA 1.010 57.199 56.048 0.235 0.000 1.350 163 H CB 0.336 30.239 29.762 0.235 0.000 1.403 163 H HN 0.641 nan 8.280 nan 0.000 0.533 164 E N 1.869 122.258 120.200 0.315 0.000 2.012 164 E HA -0.179 4.158 4.350 -0.023 0.000 0.197 164 E C 2.228 179.009 176.600 0.302 0.000 1.007 164 E CA 0.765 57.380 56.400 0.357 0.000 0.816 164 E CB 0.107 29.967 29.700 0.266 0.000 0.762 164 E HN 0.360 nan 8.360 nan 0.000 0.451 165 R N -0.074 120.525 120.500 0.167 0.000 2.083 165 R HA -0.163 4.163 4.340 -0.023 0.000 0.237 165 R C 2.599 178.985 176.300 0.143 0.000 1.137 165 R CA 1.931 58.095 56.100 0.108 0.000 0.951 165 R CB -0.422 29.922 30.300 0.073 0.000 0.851 165 R HN 0.355 nan 8.270 nan 0.000 0.434 166 M N 0.751 120.450 119.600 0.165 0.000 2.086 166 M HA -0.187 4.279 4.480 -0.023 0.000 0.261 166 M C 2.310 178.738 176.300 0.213 0.000 1.067 166 M CA 2.269 57.678 55.300 0.182 0.000 1.116 166 M CB -0.051 32.691 32.600 0.237 0.000 1.348 166 M HN 0.186 nan 8.290 nan 0.000 0.407 167 S N -0.835 114.999 115.700 0.224 0.000 2.402 167 S HA -0.203 4.253 4.470 -0.023 0.000 0.229 167 S C 1.838 176.547 174.600 0.181 0.000 1.021 167 S CA 0.975 59.292 58.200 0.195 0.000 0.974 167 S CB -1.060 62.108 63.200 -0.052 0.000 0.800 167 S HN 0.696 nan 8.310 nan 0.000 0.484 168 Y N 2.467 122.663 120.300 -0.174 0.000 2.242 168 Y HA 0.113 4.649 4.550 -0.023 0.000 0.291 168 Y C 1.890 177.617 175.900 -0.288 0.000 1.137 168 Y CA 1.042 58.694 58.100 -0.745 0.000 1.181 168 Y CB -0.394 37.429 38.460 -1.063 0.000 0.989 168 Y HN 0.208 nan 8.280 nan 0.000 0.527 169 L N -0.676 120.453 121.223 -0.158 0.000 2.017 169 L HA -0.236 4.090 4.340 -0.023 0.000 0.208 169 L C 2.408 179.202 176.870 -0.127 0.000 1.073 169 L CA 1.332 56.073 54.840 -0.166 0.000 0.745 169 L CB -0.780 41.255 42.059 -0.040 0.000 0.894 169 L HN 0.232 nan 8.230 nan 0.000 0.432 170 L N -1.407 119.808 121.223 -0.014 0.000 2.083 170 L HA -0.264 4.063 4.340 -0.023 0.000 0.209 170 L C 2.649 179.536 176.870 0.028 0.000 1.083 170 L CA 1.234 56.091 54.840 0.028 0.000 0.752 170 L CB -0.663 41.473 42.059 0.128 0.000 0.899 170 L HN 0.214 nan 8.230 nan 0.000 0.433 171 Y N 1.013 121.265 120.300 -0.080 0.000 2.128 171 Y HA -0.313 4.223 4.550 -0.023 0.000 0.284 171 Y C 2.619 178.439 175.900 -0.132 0.000 1.154 171 Y CA 1.767 59.837 58.100 -0.051 0.000 1.149 171 Y CB -0.245 38.182 38.460 -0.055 0.000 0.976 171 Y HN 0.198 nan 8.280 nan 0.000 0.505 172 Q N -0.571 119.062 119.800 -0.279 0.000 2.224 172 Q HA -0.153 4.173 4.340 -0.023 0.000 0.203 172 Q C 2.277 178.118 176.000 -0.264 0.000 0.970 172 Q CA 1.567 57.164 55.803 -0.344 0.000 0.865 172 Q CB -0.115 28.413 28.738 -0.350 0.000 0.922 172 Q HN 0.584 nan 8.270 nan 0.000 0.445 173 M N -0.096 119.379 119.600 -0.208 0.000 2.077 173 M HA -0.155 4.311 4.480 -0.023 0.000 0.261 173 M C 1.846 178.033 176.300 -0.187 0.000 1.070 173 M CA 1.058 56.254 55.300 -0.174 0.000 1.125 173 M CB -0.227 32.295 32.600 -0.130 0.000 1.339 173 M HN 0.190 nan 8.290 nan 0.000 0.409 174 L N 0.026 121.147 121.223 -0.170 0.000 2.079 174 L HA -0.252 4.074 4.340 -0.023 0.000 0.210 174 L C 2.704 179.439 176.870 -0.225 0.000 1.081 174 L CA 1.573 56.317 54.840 -0.160 0.000 0.752 174 L CB -1.505 40.501 42.059 -0.088 0.000 0.896 174 L HN 0.516 nan 8.230 nan 0.000 0.433 175 C N -0.475 118.631 119.300 -0.325 0.000 2.446 175 C HA -0.060 4.387 4.460 -0.023 0.000 0.277 175 C C 2.875 177.719 174.990 -0.244 0.000 1.275 175 C CA 0.840 59.666 59.018 -0.320 0.000 1.727 175 C CB -1.269 26.168 27.740 -0.505 0.000 2.010 175 C HN 0.633 nan 8.230 nan 0.000 0.486 176 G N 0.404 109.062 108.800 -0.235 0.000 2.403 176 G HA2 -0.045 3.901 3.960 -0.023 0.000 0.216 176 G HA3 -0.045 3.901 3.960 -0.023 0.000 0.216 176 G C 1.393 176.133 174.900 -0.267 0.000 1.154 176 G CA 0.795 45.725 45.100 -0.282 0.000 0.784 176 G HN 0.422 nan 8.290 nan 0.000 0.538 177 I N 1.303 121.714 120.570 -0.265 0.000 2.179 177 I HA -0.132 4.024 4.170 -0.023 0.000 0.242 177 I C 2.492 178.290 176.117 -0.533 0.000 1.088 177 I CA 1.191 62.273 61.300 -0.362 0.000 1.357 177 I CB -1.046 36.737 38.000 -0.360 0.000 1.051 177 I HN 0.196 nan 8.210 nan 0.000 0.409 178 K N 0.027 120.203 120.400 -0.372 0.000 2.074 178 K HA -0.286 4.020 4.320 -0.023 0.000 0.209 178 K C 2.328 178.848 176.600 -0.134 0.000 1.048 178 K CA 1.963 58.105 56.287 -0.240 0.000 0.926 178 K CB -0.259 32.181 32.500 -0.100 0.000 0.713 178 K HN 0.348 nan 8.250 nan 0.000 0.444 179 H N 0.281 119.179 119.070 -0.286 0.000 2.270 179 H HA -0.116 4.426 4.556 -0.024 0.000 0.299 179 H C 1.919 177.190 175.328 -0.093 0.000 1.077 179 H CA 1.800 57.697 56.048 -0.253 0.000 1.294 179 H CB -0.279 29.088 29.762 -0.658 0.000 1.371 179 H HN 0.066 nan 8.280 nan 0.000 0.491 180 L N 0.758 121.955 121.223 -0.044 0.000 2.064 180 L HA -0.280 4.046 4.340 -0.023 0.000 0.216 180 L C 2.232 179.187 176.870 0.142 0.000 1.077 180 L CA 2.149 57.035 54.840 0.076 0.000 0.766 180 L CB -1.321 40.832 42.059 0.157 0.000 0.890 180 L HN 0.575 nan 8.230 nan 0.000 0.435 181 H N -1.841 117.219 119.070 -0.016 0.000 2.389 181 H HA -0.067 4.475 4.556 -0.023 0.000 0.299 181 H C 2.123 177.435 175.328 -0.027 0.000 1.081 181 H CA 1.034 57.085 56.048 0.005 0.000 1.345 181 H CB 0.166 29.943 29.762 0.026 0.000 1.393 181 H HN 0.458 nan 8.280 nan 0.000 0.520 182 S N 0.210 115.938 115.700 0.046 0.000 2.607 182 S HA 0.132 4.589 4.470 -0.023 0.000 0.224 182 S C 1.794 176.351 174.600 -0.071 0.000 0.969 182 S CA 0.353 58.542 58.200 -0.019 0.000 0.927 182 S CB 0.348 63.517 63.200 -0.051 0.000 0.772 182 S HN 0.398 nan 8.310 nan 0.000 0.533 183 A N 0.344 123.113 122.820 -0.085 0.000 2.343 183 A HA 0.671 4.977 4.320 -0.023 0.000 0.223 183 A C 1.626 179.204 177.584 -0.011 0.000 1.214 183 A CA 0.317 52.310 52.037 -0.073 0.000 0.900 183 A CB -0.452 18.484 19.000 -0.106 0.000 0.942 183 A HN 1.394 nan 8.150 nan 0.000 0.507 184 G N -0.678 108.132 108.800 0.017 0.000 2.176 184 G HA2 -0.180 3.766 3.960 -0.023 0.000 0.232 184 G HA3 -0.180 3.766 3.960 -0.023 0.000 0.232 184 G C 0.074 175.003 174.900 0.048 0.000 0.986 184 G CA 0.109 45.224 45.100 0.026 0.000 0.643 184 G HN 0.413 nan 8.290 nan 0.000 0.522 185 I N 1.745 122.364 120.570 0.083 0.000 2.325 185 I HA 0.434 4.590 4.170 -0.023 0.000 0.291 185 I C 0.344 176.563 176.117 0.171 0.000 1.019 185 I CA -0.457 60.919 61.300 0.126 0.000 1.302 185 I CB 1.020 39.136 38.000 0.194 0.000 1.401 185 I HN -0.014 nan 8.210 nan 0.000 0.485 186 I N 6.154 126.787 120.570 0.104 0.000 2.382 186 I HA 0.162 4.318 4.170 -0.023 0.000 0.285 186 I C 1.131 177.307 176.117 0.098 0.000 1.007 186 I CA -0.525 60.817 61.300 0.069 0.000 1.142 186 I CB 1.415 39.402 38.000 -0.020 0.000 1.289 186 I HN 0.670 nan 8.210 nan 0.000 0.453 187 H N 7.027 126.167 119.070 0.117 0.000 2.256 187 H HA -0.024 4.518 4.556 -0.023 0.000 0.301 187 H C 1.024 176.359 175.328 0.012 0.000 1.062 187 H CA 2.129 58.222 56.048 0.075 0.000 1.283 187 H CB 0.442 30.246 29.762 0.071 0.000 1.379 187 H HN 0.596 nan 8.280 nan 0.000 0.493 188 R N -0.828 119.813 120.500 0.235 0.000 3.840 188 R HA -0.190 4.136 4.340 -0.023 0.000 0.464 188 R C -0.442 175.969 176.300 0.184 0.000 0.986 188 R CA 1.195 57.353 56.100 0.097 0.000 1.305 188 R CB -1.444 28.779 30.300 -0.128 0.000 1.950 188 R HN 0.376 nan 8.270 nan 0.000 0.526 189 D N 0.116 120.760 120.400 0.406 0.000 2.940 189 D HA 0.247 4.873 4.640 -0.023 0.000 0.366 189 D C -0.725 175.724 176.300 0.249 0.000 1.446 189 D CA -0.207 53.975 54.000 0.303 0.000 0.780 189 D CB 0.449 41.365 40.800 0.193 0.000 1.206 189 D HN 0.094 nan 8.370 nan 0.000 0.454 190 L N 1.785 123.025 121.223 0.029 0.000 2.367 190 L HA 0.390 4.716 4.340 -0.023 0.000 0.275 190 L C 0.355 177.102 176.870 -0.204 0.000 1.129 190 L CA 0.160 54.845 54.840 -0.259 0.000 0.839 190 L CB 0.645 42.516 42.059 -0.313 0.000 1.133 190 L HN 0.078 nan 8.230 nan 0.000 0.453 191 K N 2.076 122.289 120.400 -0.312 0.000 2.546 191 K HA 0.413 4.720 4.320 -0.023 0.000 0.264 191 K C -2.733 173.620 176.600 -0.411 0.000 0.937 191 K CA -1.785 54.151 56.287 -0.585 0.000 0.833 191 K CB 1.644 33.825 32.500 -0.532 0.000 1.378 191 K HN -0.039 nan 8.250 nan 0.000 0.432 192 P HA -0.180 nan 4.420 nan 0.000 0.218 192 P C 0.695 177.911 177.300 -0.140 0.000 1.146 192 P CA 1.321 64.290 63.100 -0.218 0.000 0.813 192 P CB 0.164 31.777 31.700 -0.146 0.000 0.778 193 S N -1.076 114.542 115.700 -0.136 0.000 2.428 193 S HA -0.039 4.418 4.470 -0.023 0.000 0.230 193 S C 1.372 175.929 174.600 -0.072 0.000 1.014 193 S CA 0.884 59.040 58.200 -0.074 0.000 0.957 193 S CB -0.636 62.535 63.200 -0.049 0.000 0.784 193 S HN 0.226 nan 8.310 nan 0.000 0.499 194 N N 0.845 119.485 118.700 -0.100 0.000 2.268 194 N HA 0.321 5.048 4.740 -0.023 0.000 0.204 194 N C -0.515 174.930 175.510 -0.108 0.000 1.124 194 N CA 0.177 53.176 53.050 -0.085 0.000 0.838 194 N CB 0.254 38.699 38.487 -0.071 0.000 0.994 194 N HN 0.403 nan 8.380 nan 0.000 0.489 195 I N 0.942 121.445 120.570 -0.112 0.000 2.406 195 I HA 0.293 4.450 4.170 -0.023 0.000 0.290 195 I C -0.291 175.780 176.117 -0.077 0.000 0.999 195 I CA -1.132 60.102 61.300 -0.110 0.000 1.124 195 I CB 1.950 39.873 38.000 -0.129 0.000 1.289 195 I HN -0.264 nan 8.210 nan 0.000 0.441 196 V N 4.982 124.857 119.914 -0.066 0.000 2.769 196 V HA 0.871 4.978 4.120 -0.023 0.000 0.312 196 V C -0.424 175.645 176.094 -0.041 0.000 1.061 196 V CA -0.731 61.543 62.300 -0.044 0.000 0.931 196 V CB 1.774 33.577 31.823 -0.033 0.000 1.010 196 V HN 0.545 nan 8.190 nan 0.000 0.433 197 V N 0.774 120.672 119.914 -0.027 0.000 2.876 197 V HA 0.692 4.798 4.120 -0.023 0.000 0.312 197 V C -0.294 175.797 176.094 -0.005 0.000 1.085 197 V CA -0.876 61.413 62.300 -0.019 0.000 0.945 197 V CB 1.762 33.576 31.823 -0.015 0.000 1.017 197 V HN 1.025 nan 8.190 nan 0.000 0.428 198 K N 1.553 121.954 120.400 0.002 0.000 2.155 198 K HA 0.388 4.694 4.320 -0.023 0.000 0.237 198 K C 1.321 177.928 176.600 0.012 0.000 1.040 198 K CA 0.261 56.553 56.287 0.008 0.000 0.912 198 K CB 1.025 33.532 32.500 0.010 0.000 1.137 198 K HN 0.983 nan 8.250 nan 0.000 0.498 199 S N -0.232 115.473 115.700 0.009 0.000 2.562 199 S HA -0.079 4.377 4.470 -0.023 0.000 0.221 199 S C 0.836 175.437 174.600 0.002 0.000 0.975 199 S CA 0.832 59.036 58.200 0.006 0.000 0.918 199 S CB -0.245 62.957 63.200 0.004 0.000 0.772 199 S HN 0.693 nan 8.310 nan 0.000 0.531 200 D N -0.381 120.021 120.400 0.005 0.000 2.339 200 D HA 0.153 4.779 4.640 -0.023 0.000 0.217 200 D C 0.765 177.071 176.300 0.010 0.000 1.050 200 D CA -0.161 53.834 54.000 -0.008 0.000 0.856 200 D CB -0.770 40.026 40.800 -0.006 0.000 0.922 200 D HN 0.357 nan 8.370 nan 0.000 0.518 201 C N 0.022 119.349 119.300 0.044 0.000 5.102 201 C HA -0.175 4.271 4.460 -0.023 0.000 0.236 201 C C 0.851 175.943 174.990 0.170 0.000 1.316 201 C CA 0.602 59.683 59.018 0.105 0.000 1.394 201 C CB -2.927 24.884 27.740 0.119 0.000 1.902 201 C HN 0.692 nan 8.230 nan 0.000 0.644 202 T N -0.474 114.155 114.554 0.125 0.000 2.946 202 T HA 0.374 4.710 4.350 -0.023 0.000 0.311 202 T C -0.449 174.241 174.700 -0.016 0.000 1.063 202 T CA 0.195 62.330 62.100 0.058 0.000 1.139 202 T CB 1.498 70.387 68.868 0.036 0.000 0.994 202 T HN 0.837 nan 8.240 nan 0.000 0.547 203 L N 1.122 122.300 121.223 -0.075 0.000 2.370 203 L HA 0.775 5.101 4.340 -0.023 0.000 0.266 203 L C -0.992 175.827 176.870 -0.085 0.000 1.002 203 L CA -1.032 53.755 54.840 -0.089 0.000 0.818 203 L CB 1.949 43.927 42.059 -0.135 0.000 1.325 203 L HN 0.780 nan 8.230 nan 0.000 0.418 204 K N 4.726 125.079 120.400 -0.080 0.000 2.535 204 K HA 0.477 4.783 4.320 -0.023 0.000 0.251 204 K C -1.406 175.132 176.600 -0.104 0.000 0.942 204 K CA -0.516 55.724 56.287 -0.079 0.000 0.798 204 K CB 2.416 34.883 32.500 -0.054 0.000 1.267 204 K HN 0.454 nan 8.250 nan 0.000 0.434 205 I N 3.824 124.314 120.570 -0.134 0.000 2.529 205 I HA 0.010 4.166 4.170 -0.023 0.000 0.284 205 I C 1.216 177.223 176.117 -0.183 0.000 1.082 205 I CA -0.020 61.173 61.300 -0.177 0.000 1.406 205 I CB 0.580 38.443 38.000 -0.228 0.000 1.405 205 I HN 0.549 nan 8.210 nan 0.000 0.548 206 L N 4.030 125.160 121.223 -0.156 0.000 2.416 206 L HA 0.101 4.428 4.340 -0.023 0.000 0.216 206 L C 0.270 177.045 176.870 -0.157 0.000 1.098 206 L CA 0.374 55.142 54.840 -0.121 0.000 0.840 206 L CB -0.241 41.779 42.059 -0.066 0.000 0.981 206 L HN 0.757 nan 8.230 nan 0.000 0.462 207 D N -2.378 117.910 120.400 -0.186 0.000 2.636 207 D HA 0.171 4.797 4.640 -0.023 0.000 0.275 207 D C -0.341 175.778 176.300 -0.301 0.000 1.130 207 D CA -0.601 53.309 54.000 -0.151 0.000 1.031 207 D CB 0.949 41.774 40.800 0.042 0.000 1.451 207 D HN -0.150 nan 8.370 nan 0.000 0.505 208 F N -0.342 119.583 119.950 -0.042 0.000 2.683 208 F HA 0.509 5.021 4.527 -0.024 0.000 0.306 208 F C 1.651 177.035 175.800 -0.692 0.000 1.102 208 F CA 0.302 58.163 58.000 -0.233 0.000 1.244 208 F CB 0.756 39.697 39.000 -0.099 0.000 1.029 208 F HN 0.779 nan 8.300 nan 0.000 0.545 209 G N 0.957 109.342 108.800 -0.692 0.000 2.552 209 G HA2 -0.276 3.670 3.960 -0.023 0.000 0.265 209 G HA3 -0.276 3.670 3.960 -0.023 0.000 0.265 209 G C -0.438 174.318 174.900 -0.239 0.000 1.234 209 G CA -0.495 44.217 45.100 -0.647 0.000 0.944 209 G HN 0.007 nan 8.290 nan 0.000 0.568 210 L N 1.062 122.181 121.223 -0.173 0.000 2.469 210 L HA 0.773 5.099 4.340 -0.023 0.000 0.253 210 L C 1.563 178.401 176.870 -0.052 0.000 1.143 210 L CA 0.375 55.166 54.840 -0.082 0.000 0.804 210 L CB 0.409 42.426 42.059 -0.070 0.000 1.214 210 L HN 1.391 nan 8.230 nan 0.000 0.476 226 T N 4.202 118.667 114.554 -0.148 0.000 2.729 226 T HA 0.336 4.673 4.350 -0.023 0.000 0.296 226 T C 0.777 175.373 174.700 -0.173 0.000 0.928 226 T CA -0.160 61.718 62.100 -0.369 0.000 1.045 226 T CB 0.878 69.551 68.868 -0.326 0.000 0.902 226 T HN 0.609 nan 8.240 nan 0.000 0.500 227 R N 1.619 122.045 120.500 -0.123 0.000 2.432 227 R HA 0.282 4.609 4.340 -0.023 0.000 0.260 227 R C 1.184 177.664 176.300 0.299 0.000 0.935 227 R CA 0.046 56.228 56.100 0.137 0.000 1.080 227 R CB -0.056 30.363 30.300 0.198 0.000 1.155 227 R HN 0.756 nan 8.270 nan 0.000 0.531 228 Y N -1.388 118.994 120.300 0.138 0.000 2.224 228 Y HA -0.252 4.284 4.550 -0.022 0.000 0.289 228 Y C 0.735 176.612 175.900 -0.037 0.000 1.146 228 Y CA 0.651 58.715 58.100 -0.059 0.000 1.182 228 Y CB 0.064 38.263 38.460 -0.435 0.000 0.983 228 Y HN 0.114 nan 8.280 nan 0.000 0.524 229 Y N -0.615 119.951 120.300 0.442 0.000 2.458 229 Y HA 0.182 4.718 4.550 -0.022 0.000 0.256 229 Y C 0.551 176.755 175.900 0.507 0.000 1.159 229 Y CA -0.833 57.529 58.100 0.437 0.000 1.261 229 Y CB 0.059 38.674 38.460 0.257 0.000 1.119 229 Y HN -0.198 nan 8.280 nan 0.000 0.524 230 R N 1.578 122.370 120.500 0.488 0.000 2.491 230 R HA 0.402 4.729 4.340 -0.023 0.000 0.283 230 R C 0.380 176.726 176.300 0.077 0.000 1.072 230 R CA -0.025 56.247 56.100 0.287 0.000 1.048 230 R CB 0.523 30.930 30.300 0.178 0.000 0.983 230 R HN 0.192 nan 8.270 nan 0.000 0.450 231 A N 5.035 127.797 122.820 -0.096 0.000 2.386 231 A HA 0.257 4.563 4.320 -0.023 0.000 0.248 231 A C -1.349 175.922 177.584 -0.522 0.000 1.082 231 A CA -1.202 50.453 52.037 -0.636 0.000 0.789 231 A CB 0.091 18.991 19.000 -0.166 0.000 1.025 231 A HN 0.416 nan 8.150 nan 0.000 0.490 232 P HA -0.214 nan 4.420 nan 0.000 0.215 232 P C 1.238 178.520 177.300 -0.030 0.000 1.157 232 P CA 1.728 64.687 63.100 -0.236 0.000 0.874 232 P CB 0.061 31.659 31.700 -0.170 0.000 0.790 233 E N -0.393 119.811 120.200 0.006 0.000 2.409 233 E HA -0.074 4.263 4.350 -0.023 0.000 0.198 233 E C 1.602 178.230 176.600 0.046 0.000 1.024 233 E CA 0.969 57.411 56.400 0.070 0.000 0.861 233 E CB -0.967 28.809 29.700 0.126 0.000 0.788 233 E HN 0.133 nan 8.360 nan 0.000 0.521 234 V N 2.279 122.192 119.914 -0.001 0.000 2.426 234 V HA -0.110 3.997 4.120 -0.023 0.000 0.242 234 V C 2.540 178.642 176.094 0.012 0.000 1.036 234 V CA 1.347 63.648 62.300 0.002 0.000 1.044 234 V CB -0.427 31.380 31.823 -0.026 0.000 0.688 234 V HN 0.406 nan 8.190 nan 0.000 0.462 235 I N -2.224 118.352 120.570 0.009 0.000 3.291 235 I HA 0.008 4.165 4.170 -0.023 0.000 0.279 235 I C 1.581 177.710 176.117 0.019 0.000 1.294 235 I CA 1.507 62.834 61.300 0.045 0.000 1.428 235 I CB -0.139 37.915 38.000 0.089 0.000 1.070 235 I HN 0.177 nan 8.210 nan 0.000 0.478 236 L N 1.323 122.532 121.223 -0.024 0.000 2.766 236 L HA 0.429 4.755 4.340 -0.023 0.000 0.242 236 L C 1.331 178.172 176.870 -0.049 0.000 1.136 236 L CA 0.513 55.309 54.840 -0.073 0.000 0.933 236 L CB 0.274 42.241 42.059 -0.154 0.000 1.241 236 L HN 0.535 nan 8.230 nan 0.000 0.522 237 G N 1.343 110.136 108.800 -0.011 0.000 2.182 237 G HA2 -0.277 3.669 3.960 -0.023 0.000 0.248 237 G HA3 -0.277 3.669 3.960 -0.023 0.000 0.248 237 G C 0.021 174.918 174.900 -0.005 0.000 1.042 237 G CA 0.135 45.235 45.100 0.001 0.000 0.775 237 G HN 0.254 nan 8.290 nan 0.000 0.501 238 M N 0.305 119.909 119.600 0.006 0.000 2.444 238 M HA 0.595 5.061 4.480 -0.023 0.000 0.319 238 M C 1.388 177.722 176.300 0.056 0.000 1.183 238 M CA -0.121 55.174 55.300 -0.009 0.000 1.032 238 M CB 1.000 33.575 32.600 -0.041 0.000 1.569 238 M HN 0.251 nan 8.290 nan 0.000 0.468 239 G N 0.619 109.411 108.800 -0.013 0.000 2.750 239 G HA2 0.275 4.221 3.960 -0.023 0.000 0.250 239 G HA3 0.275 4.221 3.960 -0.023 0.000 0.250 239 G C -1.242 173.671 174.900 0.022 0.000 1.230 239 G CA -0.116 44.929 45.100 -0.091 0.000 0.883 239 G HN 0.801 nan 8.290 nan 0.000 0.573 240 Y N -2.572 117.729 120.300 0.003 0.000 2.581 240 Y HA 0.670 5.206 4.550 -0.023 0.000 0.337 240 Y C -0.146 175.757 175.900 0.005 0.000 1.108 240 Y CA -1.497 56.612 58.100 0.015 0.000 1.033 240 Y CB 1.115 39.587 38.460 0.020 0.000 1.318 240 Y HN 0.811 nan 8.280 nan 0.000 0.459 241 K N 0.077 120.583 120.400 0.177 0.000 2.270 241 K HA 0.586 4.892 4.320 -0.023 0.000 0.248 241 K C -0.188 176.484 176.600 0.120 0.000 1.076 241 K CA -0.613 55.736 56.287 0.103 0.000 0.957 241 K CB 0.960 33.495 32.500 0.058 0.000 1.400 241 K HN 0.500 nan 8.250 nan 0.000 0.573 242 E N 1.064 121.279 120.200 0.026 0.000 2.058 242 E HA -0.205 4.131 4.350 -0.023 0.000 0.194 242 E C 1.343 178.013 176.600 0.117 0.000 0.997 242 E CA 1.983 58.331 56.400 -0.088 0.000 0.801 242 E CB -0.480 29.218 29.700 -0.003 0.000 0.746 242 E HN 0.703 nan 8.360 nan 0.000 0.450 243 N N 0.573 119.373 118.700 0.167 0.000 2.575 243 N HA -0.083 4.643 4.740 -0.023 0.000 0.192 243 N C 1.349 176.991 175.510 0.221 0.000 1.200 243 N CA 0.303 53.476 53.050 0.206 0.000 0.897 243 N CB -0.121 38.469 38.487 0.170 0.000 0.990 243 N HN 0.103 nan 8.380 nan 0.000 0.449 244 V N 0.221 120.257 119.914 0.203 0.000 2.759 244 V HA -0.153 3.953 4.120 -0.023 0.000 0.256 244 V C 1.018 177.253 176.094 0.235 0.000 1.080 244 V CA 1.706 64.126 62.300 0.199 0.000 1.101 244 V CB -0.370 31.535 31.823 0.136 0.000 0.698 244 V HN 0.164 nan 8.190 nan 0.000 0.477 245 D N -0.329 120.219 120.400 0.246 0.000 2.323 245 D HA 0.016 4.642 4.640 -0.023 0.000 0.209 245 D C 2.014 178.443 176.300 0.216 0.000 0.973 245 D CA 0.535 54.681 54.000 0.243 0.000 0.874 245 D CB 0.172 41.144 40.800 0.286 0.000 0.930 245 D HN 0.381 nan 8.370 nan 0.000 0.521 246 I N 0.534 121.241 120.570 0.228 0.000 2.315 246 I HA -0.203 3.953 4.170 -0.023 0.000 0.248 246 I C 2.352 178.592 176.117 0.205 0.000 1.117 246 I CA 0.632 62.038 61.300 0.177 0.000 1.404 246 I CB -0.887 37.212 38.000 0.165 0.000 1.071 246 I HN 0.280 nan 8.210 nan 0.000 0.419 247 W N 2.286 123.657 121.300 0.118 0.000 2.317 247 W HA -0.289 4.356 4.660 -0.024 0.000 0.318 247 W C 2.509 179.130 176.519 0.170 0.000 1.227 247 W CA 2.174 59.604 57.345 0.142 0.000 1.269 247 W CB -0.381 29.166 29.460 0.146 0.000 1.155 247 W HN 0.105 nan 8.180 nan 0.000 0.484 248 S N 0.883 116.793 115.700 0.351 0.000 2.370 248 S HA -0.197 4.259 4.470 -0.023 0.000 0.226 248 S C 1.780 176.450 174.600 0.117 0.000 1.033 248 S CA 1.795 60.163 58.200 0.281 0.000 1.011 248 S CB -0.893 62.467 63.200 0.265 0.000 0.852 248 S HN 0.174 nan 8.310 nan 0.000 0.457 249 V N 1.609 121.560 119.914 0.061 0.000 2.594 249 V HA -0.118 3.989 4.120 -0.023 0.000 0.253 249 V C 2.455 178.535 176.094 -0.023 0.000 1.069 249 V CA 1.819 64.123 62.300 0.006 0.000 1.082 249 V CB -1.335 30.487 31.823 -0.001 0.000 0.680 249 V HN 0.610 nan 8.190 nan 0.000 0.469 250 G N -1.631 107.127 108.800 -0.071 0.000 2.539 250 G HA2 -0.144 3.802 3.960 -0.023 0.000 0.215 250 G HA3 -0.144 3.802 3.960 -0.023 0.000 0.215 250 G C 1.541 176.353 174.900 -0.147 0.000 1.141 250 G CA 0.891 45.908 45.100 -0.139 0.000 0.806 250 G HN 0.549 nan 8.290 nan 0.000 0.533 251 C N 0.487 119.703 119.300 -0.139 0.000 2.432 251 C HA 0.177 4.623 4.460 -0.023 0.000 0.280 251 C C 2.672 177.716 174.990 0.091 0.000 1.353 251 C CA 0.133 59.113 59.018 -0.064 0.000 1.766 251 C CB -0.810 26.958 27.740 0.047 0.000 1.924 251 C HN 0.451 nan 8.230 nan 0.000 0.509 252 I N 0.289 120.937 120.570 0.130 0.000 2.339 252 I HA -0.158 3.998 4.170 -0.023 0.000 0.245 252 I C 2.629 178.761 176.117 0.025 0.000 1.096 252 I CA 1.219 62.586 61.300 0.111 0.000 1.408 252 I CB -0.484 37.535 38.000 0.032 0.000 1.092 252 I HN 0.284 nan 8.210 nan 0.000 0.423 253 M N 1.038 120.629 119.600 -0.016 0.000 2.149 253 M HA -0.144 4.322 4.480 -0.023 0.000 0.261 253 M C 1.973 178.227 176.300 -0.076 0.000 1.064 253 M CA 2.256 57.530 55.300 -0.043 0.000 1.102 253 M CB -0.374 32.178 32.600 -0.081 0.000 1.369 253 M HN 0.245 nan 8.290 nan 0.000 0.408 254 G N -0.702 108.048 108.800 -0.083 0.000 2.650 254 G HA2 -0.165 3.782 3.960 -0.023 0.000 0.214 254 G HA3 -0.165 3.782 3.960 -0.023 0.000 0.214 254 G C 1.241 176.193 174.900 0.088 0.000 1.136 254 G CA 0.628 45.733 45.100 0.010 0.000 0.789 254 G HN 0.667 nan 8.290 nan 0.000 0.536 255 E N -0.214 119.988 120.200 0.004 0.000 2.340 255 E HA 0.089 4.425 4.350 -0.023 0.000 0.194 255 E C 2.301 178.850 176.600 -0.085 0.000 0.996 255 E CA -0.087 56.302 56.400 -0.018 0.000 0.869 255 E CB -0.073 29.660 29.700 0.055 0.000 0.835 255 E HN 0.412 nan 8.360 nan 0.000 0.493 256 M N 0.074 119.617 119.600 -0.095 0.000 2.374 256 M HA -0.072 4.394 4.480 -0.023 0.000 0.264 256 M C 1.816 177.886 176.300 -0.384 0.000 1.067 256 M CA 0.643 55.836 55.300 -0.178 0.000 1.103 256 M CB 0.295 32.852 32.600 -0.072 0.000 1.402 256 M HN 0.042 nan 8.290 nan 0.000 0.444 257 V N -0.051 119.700 119.914 -0.272 0.000 2.436 257 V HA -0.060 4.046 4.120 -0.023 0.000 0.240 257 V C 2.220 178.110 176.094 -0.339 0.000 1.040 257 V CA 1.321 63.428 62.300 -0.321 0.000 1.052 257 V CB -0.422 31.288 31.823 -0.188 0.000 0.707 257 V HN 0.374 nan 8.190 nan 0.000 0.469 258 R N -1.569 118.825 120.500 -0.176 0.000 2.193 258 R HA 0.010 4.336 4.340 -0.023 0.000 0.213 258 R C 0.910 177.202 176.300 -0.012 0.000 1.055 258 R CA 0.705 56.736 56.100 -0.116 0.000 0.995 258 R CB -0.086 30.132 30.300 -0.137 0.000 0.893 258 R HN 0.582 nan 8.270 nan 0.000 0.459 259 H N -1.331 117.707 119.070 -0.054 0.000 3.415 259 H HA -0.146 4.396 4.556 -0.023 0.000 0.213 259 H C -0.590 174.715 175.328 -0.039 0.000 1.091 259 H CA 1.240 57.265 56.048 -0.038 0.000 1.182 259 H CB -1.214 28.522 29.762 -0.043 0.000 1.160 259 H HN 0.254 nan 8.280 nan 0.000 0.319 260 K N 0.359 120.765 120.400 0.010 0.000 2.443 260 K HA 0.583 4.890 4.320 -0.023 0.000 0.251 260 K C 0.275 176.819 176.600 -0.093 0.000 0.972 260 K CA -0.934 55.331 56.287 -0.037 0.000 0.833 260 K CB 2.291 34.746 32.500 -0.074 0.000 1.317 260 K HN -0.069 nan 8.250 nan 0.000 0.441 261 I N 3.280 123.781 120.570 -0.115 0.000 2.683 261 I HA -0.122 4.034 4.170 -0.023 0.000 0.286 261 I C 1.447 177.351 176.117 -0.355 0.000 1.175 261 I CA 0.106 61.279 61.300 -0.211 0.000 1.429 261 I CB 0.216 38.042 38.000 -0.290 0.000 1.371 261 I HN 0.499 nan 8.210 nan 0.000 0.569 262 L N 5.684 126.614 121.223 -0.488 0.000 2.005 262 L HA -0.088 4.238 4.340 -0.023 0.000 0.207 262 L C 0.545 176.890 176.870 -0.876 0.000 1.072 262 L CA 1.597 55.949 54.840 -0.813 0.000 0.744 262 L CB -0.263 41.066 42.059 -1.217 0.000 0.895 262 L HN 0.508 nan 8.230 nan 0.000 0.433 263 F N 0.187 119.987 119.950 -0.250 0.000 2.530 263 F HA 0.291 4.804 4.527 -0.023 0.000 0.318 263 F C -2.086 173.504 175.800 -0.350 0.000 1.356 263 F CA -2.894 54.983 58.000 -0.205 0.000 1.135 263 F CB -0.125 38.852 39.000 -0.037 0.000 1.315 263 F HN -0.100 nan 8.300 nan 0.000 0.549 264 P HA 0.131 nan 4.420 nan 0.000 0.237 264 P C 0.618 177.744 177.300 -0.291 0.000 1.788 264 P CA 0.291 62.933 63.100 -0.762 0.000 1.061 264 P CB 0.320 31.669 31.700 -0.584 0.000 1.967 265 G N 1.804 110.570 108.800 -0.057 0.000 2.442 265 G HA2 -0.007 3.939 3.960 -0.023 0.000 0.249 265 G HA3 -0.007 3.939 3.960 -0.023 0.000 0.249 265 G C 1.024 176.027 174.900 0.173 0.000 1.263 265 G CA -0.548 44.612 45.100 0.101 0.000 0.846 265 G HN 0.308 nan 8.290 nan 0.000 0.555 266 R N 0.759 121.337 120.500 0.130 0.000 2.120 266 R HA -0.056 4.270 4.340 -0.023 0.000 0.234 266 R C 0.253 176.660 176.300 0.179 0.000 1.123 266 R CA 1.984 58.169 56.100 0.141 0.000 0.975 266 R CB -0.018 30.342 30.300 0.101 0.000 0.866 266 R HN 0.816 nan 8.270 nan 0.000 0.446 267 D N -3.199 117.323 120.400 0.203 0.000 3.057 267 D HA -0.039 4.588 4.640 -0.023 0.000 0.328 267 D C 0.537 177.031 176.300 0.323 0.000 1.317 267 D CA -0.462 53.694 54.000 0.260 0.000 0.973 267 D CB -0.426 40.541 40.800 0.278 0.000 1.424 267 D HN 0.042 nan 8.370 nan 0.000 0.569 268 Y N -0.552 119.823 120.300 0.126 0.000 2.457 268 Y HA 0.268 4.804 4.550 -0.023 0.000 0.292 268 Y C 1.583 177.609 175.900 0.210 0.000 1.125 268 Y CA 0.277 58.463 58.100 0.145 0.000 1.254 268 Y CB -0.306 38.205 38.460 0.085 0.000 1.012 268 Y HN 0.181 nan 8.280 nan 0.000 0.555 269 I N 1.153 121.577 120.570 -0.242 0.000 2.193 269 I HA -0.204 3.952 4.170 -0.023 0.000 0.240 269 I C 1.872 178.027 176.117 0.064 0.000 1.084 269 I CA 1.845 63.049 61.300 -0.160 0.000 1.365 269 I CB -0.390 37.550 38.000 -0.100 0.000 1.064 269 I HN 0.192 nan 8.210 nan 0.000 0.410 270 D N 0.081 120.537 120.400 0.093 0.000 2.348 270 D HA -0.189 4.437 4.640 -0.023 0.000 0.216 270 D C 1.976 178.340 176.300 0.107 0.000 0.970 270 D CA 0.667 54.721 54.000 0.091 0.000 0.889 270 D CB 0.168 41.020 40.800 0.087 0.000 0.912 270 D HN 0.141 nan 8.370 nan 0.000 0.524 271 Q N -0.351 119.547 119.800 0.164 0.000 1.965 271 Q HA -0.131 4.195 4.340 -0.023 0.000 0.200 271 Q C 1.912 178.004 176.000 0.154 0.000 0.981 271 Q CA 1.566 57.484 55.803 0.192 0.000 0.834 271 Q CB -0.867 28.025 28.738 0.258 0.000 0.900 271 Q HN 0.559 nan 8.270 nan 0.000 0.426 272 W N 0.584 121.861 121.300 -0.038 0.000 2.350 272 W HA -0.212 4.434 4.660 -0.023 0.000 0.289 272 W C 1.071 177.506 176.519 -0.140 0.000 1.215 272 W CA 1.507 58.785 57.345 -0.112 0.000 1.236 272 W CB -0.131 29.256 29.460 -0.122 0.000 1.130 272 W HN 0.284 nan 8.180 nan 0.000 0.541 273 N N 0.577 119.257 118.700 -0.033 0.000 2.216 273 N HA -0.140 4.587 4.740 -0.023 0.000 0.183 273 N C 1.600 176.966 175.510 -0.240 0.000 1.017 273 N CA 1.270 54.227 53.050 -0.155 0.000 0.861 273 N CB -0.584 37.889 38.487 -0.024 0.000 0.986 273 N HN 0.149 nan 8.380 nan 0.000 0.428 274 K N 0.535 120.865 120.400 -0.117 0.000 2.283 274 K HA 0.031 4.337 4.320 -0.023 0.000 0.202 274 K C 1.811 178.401 176.600 -0.017 0.000 1.048 274 K CA 0.349 56.612 56.287 -0.039 0.000 0.948 274 K CB -0.031 32.522 32.500 0.088 0.000 0.742 274 K HN 0.061 nan 8.250 nan 0.000 0.458 275 V N 2.013 121.734 119.914 -0.320 0.000 2.300 275 V HA -0.134 3.972 4.120 -0.023 0.000 0.241 275 V C 2.202 177.938 176.094 -0.596 0.000 1.034 275 V CA 1.333 63.235 62.300 -0.663 0.000 1.021 275 V CB -0.335 30.957 31.823 -0.885 0.000 0.662 275 V HN 0.288 nan 8.190 nan 0.000 0.458 276 I N -1.725 118.348 120.570 -0.827 0.000 3.444 276 I HA -0.007 4.149 4.170 -0.023 0.000 0.287 276 I C 1.976 177.643 176.117 -0.750 0.000 1.302 276 I CA 1.277 62.138 61.300 -0.732 0.000 1.368 276 I CB -0.411 37.114 38.000 -0.793 0.000 1.048 276 I HN 0.315 nan 8.210 nan 0.000 0.487 277 E N 1.096 120.803 120.200 -0.821 0.000 2.158 277 E HA -0.153 4.184 4.350 -0.023 0.000 0.191 277 E C 2.020 178.316 176.600 -0.506 0.000 0.982 277 E CA 1.003 56.787 56.400 -1.027 0.000 0.823 277 E CB 0.165 29.477 29.700 -0.646 0.000 0.766 277 E HN 0.684 nan 8.360 nan 0.000 0.468 278 Q N -0.865 118.746 119.800 -0.315 0.000 2.394 278 Q HA 0.136 4.462 4.340 -0.023 0.000 0.218 278 Q C 1.827 177.709 176.000 -0.198 0.000 0.907 278 Q CA 0.286 55.967 55.803 -0.205 0.000 0.919 278 Q CB 0.655 29.328 28.738 -0.110 0.000 1.051 278 Q HN 0.249 nan 8.270 nan 0.000 0.538 279 L N -0.564 120.546 121.223 -0.187 0.000 2.556 279 L HA 0.319 4.645 4.340 -0.023 0.000 0.226 279 L C 0.702 177.501 176.870 -0.117 0.000 1.089 279 L CA 0.190 54.948 54.840 -0.137 0.000 0.864 279 L CB 0.443 42.456 42.059 -0.076 0.000 1.067 279 L HN 0.221 nan 8.230 nan 0.000 0.477 280 G N 0.358 109.066 108.800 -0.153 0.000 2.712 280 G HA2 -0.202 3.744 3.960 -0.023 0.000 0.686 280 G HA3 -0.202 3.744 3.960 -0.023 0.000 0.686 280 G C -0.230 174.618 174.900 -0.087 0.000 1.321 280 G CA -0.746 44.320 45.100 -0.058 0.000 0.813 280 G HN -0.068 nan 8.290 nan 0.000 0.599 281 T N 4.336 118.892 114.554 0.003 0.000 2.871 281 T HA 0.404 4.740 4.350 -0.023 0.000 0.296 281 T C -1.009 173.695 174.700 0.007 0.000 0.998 281 T CA 0.557 62.669 62.100 0.019 0.000 1.162 281 T CB 0.656 69.574 68.868 0.083 0.000 0.947 281 T HN 0.688 nan 8.240 nan 0.000 0.536 282 P HA 0.126 nan 4.420 nan 0.000 0.269 282 P C -0.138 177.222 177.300 0.099 0.000 1.217 282 P CA -0.493 62.587 63.100 -0.035 0.000 0.783 282 P CB 0.405 31.982 31.700 -0.204 0.000 0.898 283 C N 2.982 122.344 119.300 0.103 0.000 2.656 283 C HA 0.122 4.568 4.460 -0.023 0.000 0.391 283 C C -0.507 174.591 174.990 0.181 0.000 1.300 283 C CA -0.814 58.279 59.018 0.125 0.000 2.302 283 C CB -0.511 27.290 27.740 0.102 0.000 2.655 283 C HN 0.557 nan 8.230 nan 0.000 0.656 284 P HA -0.189 nan 4.420 nan 0.000 0.216 284 P C 1.398 178.766 177.300 0.114 0.000 1.150 284 P CA 1.682 64.849 63.100 0.113 0.000 0.843 284 P CB -0.138 31.606 31.700 0.074 0.000 0.787 285 E N -1.404 118.867 120.200 0.117 0.000 2.171 285 E HA -0.250 4.086 4.350 -0.023 0.000 0.197 285 E C 1.898 178.580 176.600 0.138 0.000 0.997 285 E CA 1.036 57.500 56.400 0.106 0.000 0.810 285 E CB -1.290 28.473 29.700 0.105 0.000 0.738 285 E HN 0.257 nan 8.360 nan 0.000 0.467 286 F N 1.735 121.712 119.950 0.046 0.000 2.118 286 F HA -0.025 4.488 4.527 -0.023 0.000 0.293 286 F C 2.314 178.137 175.800 0.040 0.000 1.102 286 F CA 1.176 59.206 58.000 0.051 0.000 1.247 286 F CB -0.033 39.013 39.000 0.077 0.000 1.017 286 F HN -0.134 nan 8.300 nan 0.000 0.475 287 M N 0.586 120.269 119.600 0.137 0.000 2.149 287 M HA -0.211 4.255 4.480 -0.023 0.000 0.261 287 M C 1.937 178.186 176.300 -0.084 0.000 1.064 287 M CA 1.552 56.859 55.300 0.011 0.000 1.102 287 M CB -1.357 31.311 32.600 0.115 0.000 1.369 287 M HN 0.169 nan 8.290 nan 0.000 0.408 288 K N 0.216 120.591 120.400 -0.042 0.000 2.281 288 K HA -0.164 4.142 4.320 -0.023 0.000 0.203 288 K C 1.823 178.362 176.600 -0.101 0.000 1.046 288 K CA 1.011 57.268 56.287 -0.049 0.000 0.938 288 K CB -0.129 32.362 32.500 -0.015 0.000 0.737 288 K HN 0.243 nan 8.250 nan 0.000 0.458 289 K N 0.702 120.992 120.400 -0.183 0.000 2.417 289 K HA 0.122 4.428 4.320 -0.023 0.000 0.196 289 K C -0.299 176.142 176.600 -0.265 0.000 1.023 289 K CA -0.117 56.041 56.287 -0.216 0.000 1.122 289 K CB 0.305 32.656 32.500 -0.249 0.000 0.850 289 K HN -0.019 nan 8.250 nan 0.000 0.521 290 L N 1.484 122.549 121.223 -0.263 0.000 2.399 290 L HA 0.272 4.598 4.340 -0.023 0.000 0.265 290 L C 0.164 176.956 176.870 -0.129 0.000 1.089 290 L CA -0.937 53.770 54.840 -0.221 0.000 0.802 290 L CB 1.329 43.253 42.059 -0.225 0.000 1.180 290 L HN 0.081 nan 8.230 nan 0.000 0.454 291 Q N 1.789 121.528 119.800 -0.102 0.000 2.392 291 Q HA 0.062 4.388 4.340 -0.023 0.000 0.262 291 Q C -1.588 174.380 176.000 -0.053 0.000 1.003 291 Q CA -1.435 54.328 55.803 -0.068 0.000 0.888 291 Q CB 0.619 29.323 28.738 -0.056 0.000 1.260 291 Q HN 0.318 nan 8.270 nan 0.000 0.435 292 P HA -0.269 nan 4.420 nan 0.000 0.216 292 P C 1.232 178.522 177.300 -0.017 0.000 1.154 292 P CA 1.977 65.061 63.100 -0.027 0.000 0.865 292 P CB 0.028 31.715 31.700 -0.021 0.000 0.789 293 T N -4.250 110.294 114.554 -0.017 0.000 2.985 293 T HA -0.027 4.310 4.350 -0.023 0.000 0.266 293 T C 1.742 176.447 174.700 0.009 0.000 1.076 293 T CA 0.793 62.890 62.100 -0.005 0.000 1.135 293 T CB -1.296 67.564 68.868 -0.013 0.000 0.890 293 T HN -0.103 nan 8.240 nan 0.000 0.480 294 V N 1.486 121.394 119.914 -0.010 0.000 2.548 294 V HA -0.050 4.057 4.120 -0.023 0.000 0.249 294 V C 2.976 179.067 176.094 -0.004 0.000 1.055 294 V CA 1.250 63.551 62.300 0.001 0.000 1.065 294 V CB -0.688 31.102 31.823 -0.054 0.000 0.681 294 V HN 0.422 nan 8.190 nan 0.000 0.462 295 R N 0.935 121.418 120.500 -0.029 0.000 2.097 295 R HA -0.212 4.114 4.340 -0.023 0.000 0.236 295 R C 2.180 178.478 176.300 -0.003 0.000 1.135 295 R CA 2.260 58.342 56.100 -0.030 0.000 0.934 295 R CB -0.750 29.536 30.300 -0.023 0.000 0.846 295 R HN 0.680 nan 8.270 nan 0.000 0.431 296 N N -0.243 118.470 118.700 0.022 0.000 2.149 296 N HA -0.247 4.480 4.740 -0.023 0.000 0.188 296 N C 1.832 177.378 175.510 0.060 0.000 1.019 296 N CA 1.267 54.339 53.050 0.037 0.000 0.857 296 N CB -0.348 38.164 38.487 0.041 0.000 0.997 296 N HN 0.265 nan 8.380 nan 0.000 0.426 297 Y N 1.900 122.168 120.300 -0.052 0.000 2.224 297 Y HA -0.102 4.434 4.550 -0.023 0.000 0.289 297 Y C 1.988 177.841 175.900 -0.078 0.000 1.146 297 Y CA 0.944 59.003 58.100 -0.068 0.000 1.182 297 Y CB -0.348 38.050 38.460 -0.102 0.000 0.983 297 Y HN -0.181 nan 8.280 nan 0.000 0.524 298 V N 0.111 119.825 119.914 -0.333 0.000 2.649 298 V HA -0.113 3.993 4.120 -0.023 0.000 0.248 298 V C 2.168 178.228 176.094 -0.056 0.000 1.054 298 V CA 1.666 63.723 62.300 -0.405 0.000 1.073 298 V CB -0.323 31.270 31.823 -0.384 0.000 0.699 298 V HN 0.272 nan 8.190 nan 0.000 0.463 299 E N 1.409 121.597 120.200 -0.020 0.000 2.015 299 E HA -0.240 4.096 4.350 -0.023 0.000 0.191 299 E C 1.975 178.592 176.600 0.028 0.000 0.991 299 E CA 1.722 58.144 56.400 0.037 0.000 0.802 299 E CB -0.447 29.271 29.700 0.030 0.000 0.759 299 E HN 0.710 nan 8.360 nan 0.000 0.447 300 N N -0.165 118.537 118.700 0.004 0.000 2.322 300 N HA -0.193 4.534 4.740 -0.023 0.000 0.189 300 N C 0.316 175.833 175.510 0.012 0.000 1.012 300 N CA 0.354 53.410 53.050 0.011 0.000 0.880 300 N CB 0.034 38.532 38.487 0.020 0.000 0.967 300 N HN -0.088 nan 8.380 nan 0.000 0.439 301 R N 0.828 121.335 120.500 0.012 0.000 2.919 301 R HA 0.097 4.423 4.340 -0.023 0.000 0.271 301 R C -2.164 174.167 176.300 0.051 0.000 0.995 301 R CA -0.854 55.278 56.100 0.054 0.000 1.158 301 R CB -0.368 30.009 30.300 0.128 0.000 1.071 301 R HN 0.227 nan 8.270 nan 0.000 0.476 302 P HA 0.040 nan 4.420 nan 0.000 0.271 302 P C -1.039 176.201 177.300 -0.101 0.000 1.220 302 P CA 0.075 63.126 63.100 -0.082 0.000 0.768 302 P CB 0.516 32.117 31.700 -0.165 0.000 0.848 303 K N 3.565 123.868 120.400 -0.161 0.000 2.339 303 K HA 0.202 4.509 4.320 -0.023 0.000 0.286 303 K C -0.981 175.483 176.600 -0.227 0.000 1.050 303 K CA -0.156 56.080 56.287 -0.086 0.000 0.956 303 K CB 0.127 32.595 32.500 -0.053 0.000 0.990 303 K HN 0.366 nan 8.250 nan 0.000 0.475 304 Y N 1.130 121.400 120.300 -0.049 0.000 2.468 304 Y HA 0.349 4.885 4.550 -0.023 0.000 0.342 304 Y C 0.762 176.630 175.900 -0.053 0.000 1.021 304 Y CA -0.593 57.470 58.100 -0.061 0.000 1.079 304 Y CB 2.149 40.552 38.460 -0.094 0.000 1.226 304 Y HN 0.709 nan 8.280 nan 0.000 0.460 305 A N 1.766 124.652 122.820 0.108 0.000 2.081 305 A HA 0.480 4.786 4.320 -0.023 0.000 0.214 305 A C 1.223 178.832 177.584 0.041 0.000 1.158 305 A CA 0.870 52.940 52.037 0.054 0.000 0.724 305 A CB -0.848 18.169 19.000 0.029 0.000 0.826 305 A HN 1.377 nan 8.150 nan 0.000 0.463 306 G N -1.549 107.282 108.800 0.053 0.000 2.728 306 G HA2 -0.069 3.877 3.960 -0.023 0.000 0.294 306 G HA3 -0.069 3.877 3.960 -0.023 0.000 0.294 306 G C -0.601 174.272 174.900 -0.044 0.000 1.342 306 G CA -0.266 44.818 45.100 -0.028 0.000 0.866 306 G HN 0.750 nan 8.290 nan 0.000 0.534 307 L N 0.487 121.643 121.223 -0.111 0.000 2.354 307 L HA 0.637 4.963 4.340 -0.023 0.000 0.269 307 L C 1.333 178.124 176.870 -0.132 0.000 1.005 307 L CA -0.545 54.227 54.840 -0.114 0.000 0.819 307 L CB 2.135 44.100 42.059 -0.156 0.000 1.311 307 L HN 1.094 nan 8.230 nan 0.000 0.423 308 T N -2.411 112.117 114.554 -0.045 0.000 2.932 308 T HA 0.087 4.423 4.350 -0.023 0.000 0.312 308 T C 0.892 175.600 174.700 0.013 0.000 1.071 308 T CA 0.037 62.159 62.100 0.037 0.000 1.128 308 T CB 0.405 69.315 68.868 0.070 0.000 0.984 308 T HN 0.330 nan 8.240 nan 0.000 0.549 309 F N 2.175 122.177 119.950 0.086 0.000 2.293 309 F HA 0.124 4.637 4.527 -0.023 0.000 0.300 309 F C -0.293 175.623 175.800 0.194 0.000 1.086 309 F CA 0.059 58.159 58.000 0.167 0.000 1.375 309 F CB -1.155 37.925 39.000 0.133 0.000 1.045 309 F HN 0.533 nan 8.300 nan 0.000 0.516 310 P HA -0.149 nan 4.420 nan 0.000 0.225 310 P C 0.987 178.364 177.300 0.128 0.000 1.148 310 P CA 1.485 64.703 63.100 0.196 0.000 0.779 310 P CB -0.003 31.776 31.700 0.132 0.000 0.780 311 K N -0.512 119.924 120.400 0.060 0.000 2.128 311 K HA 0.124 4.430 4.320 -0.023 0.000 0.202 311 K C 2.237 178.766 176.600 -0.117 0.000 1.050 311 K CA 0.566 56.838 56.287 -0.024 0.000 0.966 311 K CB -0.379 32.091 32.500 -0.050 0.000 0.759 311 K HN 0.097 nan 8.250 nan 0.000 0.454 312 L N -0.061 121.047 121.223 -0.191 0.000 2.131 312 L HA -0.084 4.243 4.340 -0.023 0.000 0.210 312 L C 0.278 176.695 176.870 -0.755 0.000 1.092 312 L CA 1.079 55.620 54.840 -0.497 0.000 0.759 312 L CB 0.021 41.726 42.059 -0.590 0.000 0.903 312 L HN 0.060 nan 8.230 nan 0.000 0.435 313 F N -0.164 119.786 119.950 0.001 0.000 2.660 313 F HA 0.352 4.865 4.527 -0.023 0.000 0.352 313 F C -2.204 173.691 175.800 0.158 0.000 1.257 313 F CA -2.509 55.524 58.000 0.055 0.000 1.200 313 F CB 0.234 39.355 39.000 0.202 0.000 1.473 313 F HN -0.199 nan 8.300 nan 0.000 0.561 314 P HA 0.000 nan 4.420 nan 0.000 0.270 314 P C 0.508 177.952 177.300 0.241 0.000 1.223 314 P CA 0.052 63.245 63.100 0.156 0.000 0.785 314 P CB 1.345 33.074 31.700 0.048 0.000 0.923 315 D N 0.601 121.148 120.400 0.246 0.000 2.271 315 D HA -0.116 4.510 4.640 -0.023 0.000 0.207 315 D C 1.663 178.092 176.300 0.215 0.000 0.983 315 D CA 1.381 55.559 54.000 0.297 0.000 0.878 315 D CB -0.067 40.841 40.800 0.180 0.000 0.920 315 D HN 0.383 nan 8.370 nan 0.000 0.479 316 S N 0.772 116.538 115.700 0.109 0.000 2.402 316 S HA -0.142 4.314 4.470 -0.023 0.000 0.233 316 S C 2.194 176.798 174.600 0.006 0.000 1.030 316 S CA 0.662 58.891 58.200 0.049 0.000 1.003 316 S CB -0.193 63.015 63.200 0.014 0.000 0.813 316 S HN 0.334 nan 8.310 nan 0.000 0.477 317 L N -0.750 120.422 121.223 -0.086 0.000 2.209 317 L HA 0.190 4.516 4.340 -0.023 0.000 0.207 317 L C 0.222 176.898 176.870 -0.324 0.000 1.094 317 L CA 0.429 55.103 54.840 -0.276 0.000 0.790 317 L CB -0.225 41.527 42.059 -0.512 0.000 0.932 317 L HN 0.213 nan 8.230 nan 0.000 0.447 318 F N 0.394 120.400 119.950 0.093 0.000 2.378 318 F HA 0.298 4.811 4.527 -0.023 0.000 0.325 318 F C -1.633 174.233 175.800 0.110 0.000 1.097 318 F CA -2.435 55.629 58.000 0.108 0.000 1.079 318 F CB -0.096 39.015 39.000 0.184 0.000 1.240 318 F HN -0.218 nan 8.300 nan 0.000 0.519 319 P HA 0.125 nan 4.420 nan 0.000 0.225 319 P C -0.508 176.950 177.300 0.264 0.000 1.813 319 P CA 0.023 63.256 63.100 0.221 0.000 1.013 319 P CB -0.081 31.712 31.700 0.155 0.000 1.961 320 A N 1.558 124.519 122.820 0.234 0.000 3.029 320 A HA 0.014 4.320 4.320 -0.023 0.000 0.251 320 A C 1.352 179.015 177.584 0.130 0.000 1.749 320 A CA -0.036 52.108 52.037 0.180 0.000 1.386 320 A CB -1.085 18.008 19.000 0.155 0.000 1.043 320 A HN 0.229 nan 8.150 nan 0.000 0.638 321 D N 0.808 121.290 120.400 0.136 0.000 2.096 321 D HA -0.089 4.537 4.640 -0.023 0.000 0.200 321 D C 1.683 178.034 176.300 0.085 0.000 0.980 321 D CA 2.141 56.203 54.000 0.102 0.000 0.860 321 D CB 0.183 41.045 40.800 0.104 0.000 1.005 321 D HN 0.559 nan 8.370 nan 0.000 0.449 322 S N -1.584 114.172 115.700 0.093 0.000 2.894 322 S HA 0.323 4.779 4.470 -0.023 0.000 0.298 322 S C 1.013 175.658 174.600 0.076 0.000 1.054 322 S CA -0.766 57.479 58.200 0.074 0.000 0.903 322 S CB 0.761 64.000 63.200 0.065 0.000 1.356 322 S HN 0.012 nan 8.310 nan 0.000 0.626 323 E N 0.856 121.095 120.200 0.064 0.000 2.058 323 E HA -0.188 4.149 4.350 -0.023 0.000 0.194 323 E C 1.878 178.506 176.600 0.048 0.000 0.997 323 E CA 2.012 58.439 56.400 0.044 0.000 0.801 323 E CB -0.885 28.836 29.700 0.036 0.000 0.746 323 E HN 0.849 nan 8.360 nan 0.000 0.450 324 H N 1.313 120.377 119.070 -0.009 0.000 2.290 324 H HA -0.082 4.460 4.556 -0.023 0.000 0.298 324 H C 1.831 177.139 175.328 -0.034 0.000 1.087 324 H CA 2.172 58.206 56.048 -0.023 0.000 1.291 324 H CB 0.102 29.860 29.762 -0.007 0.000 1.369 324 H HN 0.032 nan 8.280 nan 0.000 0.492 325 N N 0.492 119.268 118.700 0.128 0.000 2.142 325 N HA -0.118 4.608 4.740 -0.023 0.000 0.186 325 N C 1.765 177.260 175.510 -0.025 0.000 1.023 325 N CA 1.126 54.236 53.050 0.101 0.000 0.852 325 N CB -0.167 38.466 38.487 0.244 0.000 0.998 325 N HN 0.453 nan 8.380 nan 0.000 0.424 326 K N 0.615 121.013 120.400 -0.003 0.000 2.009 326 K HA -0.125 4.182 4.320 -0.023 0.000 0.210 326 K C 1.999 178.530 176.600 -0.114 0.000 1.049 326 K CA 0.833 57.102 56.287 -0.030 0.000 0.929 326 K CB -0.407 32.090 32.500 -0.005 0.000 0.714 326 K HN 0.033 nan 8.250 nan 0.000 0.440 327 L N 1.846 122.987 121.223 -0.135 0.000 2.042 327 L HA -0.186 4.141 4.340 -0.023 0.000 0.210 327 L C 1.938 178.664 176.870 -0.241 0.000 1.076 327 L CA 1.887 56.626 54.840 -0.169 0.000 0.749 327 L CB -0.263 41.699 42.059 -0.161 0.000 0.893 327 L HN -0.078 nan 8.230 nan 0.000 0.432 328 K N -0.328 119.854 120.400 -0.363 0.000 2.211 328 K HA 0.064 4.370 4.320 -0.023 0.000 0.203 328 K C 2.042 178.355 176.600 -0.478 0.000 1.050 328 K CA 1.159 57.180 56.287 -0.444 0.000 0.945 328 K CB -0.519 31.497 32.500 -0.806 0.000 0.732 328 K HN 0.488 nan 8.250 nan 0.000 0.451 329 A N 0.233 122.769 122.820 -0.473 0.000 1.873 329 A HA -0.156 4.150 4.320 -0.023 0.000 0.215 329 A C 2.150 179.335 177.584 -0.665 0.000 1.186 329 A CA 2.082 53.735 52.037 -0.640 0.000 0.616 329 A CB -0.876 17.889 19.000 -0.392 0.000 0.823 329 A HN 0.403 nan 8.150 nan 0.000 0.442 330 S N -0.310 115.168 115.700 -0.370 0.000 2.383 330 S HA -0.230 4.226 4.470 -0.023 0.000 0.227 330 S C 1.966 176.421 174.600 -0.241 0.000 1.026 330 S CA 1.331 59.375 58.200 -0.260 0.000 0.981 330 S CB -0.581 62.529 63.200 -0.150 0.000 0.818 330 S HN 0.663 nan 8.310 nan 0.000 0.472 331 Q N 1.425 121.103 119.800 -0.204 0.000 2.061 331 Q HA -0.031 4.295 4.340 -0.023 0.000 0.204 331 Q C 2.662 178.511 176.000 -0.252 0.000 0.984 331 Q CA 1.515 57.279 55.803 -0.064 0.000 0.846 331 Q CB -0.630 28.150 28.738 0.070 0.000 0.902 331 Q HN 0.757 nan 8.270 nan 0.000 0.421 332 A N 1.206 123.638 122.820 -0.646 0.000 1.908 332 A HA -0.251 4.055 4.320 -0.023 0.000 0.218 332 A C 2.036 179.253 177.584 -0.612 0.000 1.181 332 A CA 1.767 53.205 52.037 -0.998 0.000 0.627 332 A CB -0.531 17.835 19.000 -1.057 0.000 0.818 332 A HN 0.214 nan 8.150 nan 0.000 0.445 333 R N -0.651 119.546 120.500 -0.505 0.000 2.120 333 R HA -0.156 4.170 4.340 -0.023 0.000 0.234 333 R C 1.809 177.924 176.300 -0.308 0.000 1.123 333 R CA 1.649 57.569 56.100 -0.299 0.000 0.975 333 R CB -0.287 29.918 30.300 -0.158 0.000 0.866 333 R HN 0.628 nan 8.270 nan 0.000 0.446 334 D N -0.451 119.788 120.400 -0.268 0.000 2.103 334 D HA -0.154 4.472 4.640 -0.023 0.000 0.199 334 D C 1.710 177.831 176.300 -0.298 0.000 0.978 334 D CA 0.731 54.612 54.000 -0.199 0.000 0.829 334 D CB 0.029 40.829 40.800 0.001 0.000 0.981 334 D HN 0.127 nan 8.370 nan 0.000 0.464 335 L N 0.244 121.185 121.223 -0.470 0.000 2.017 335 L HA -0.050 4.276 4.340 -0.023 0.000 0.208 335 L C 2.135 178.744 176.870 -0.435 0.000 1.073 335 L CA 1.461 55.915 54.840 -0.644 0.000 0.745 335 L CB -0.606 40.969 42.059 -0.807 0.000 0.894 335 L HN 0.173 nan 8.230 nan 0.000 0.432 336 L N -0.718 120.235 121.223 -0.449 0.000 2.127 336 L HA -0.219 4.107 4.340 -0.023 0.000 0.211 336 L C 2.538 179.122 176.870 -0.477 0.000 1.089 336 L CA 1.557 56.159 54.840 -0.397 0.000 0.757 336 L CB -0.595 41.183 42.059 -0.468 0.000 0.899 336 L HN 0.533 nan 8.230 nan 0.000 0.434 337 S N -1.474 113.715 115.700 -0.852 0.000 2.527 337 S HA -0.041 4.415 4.470 -0.023 0.000 0.222 337 S C 1.732 176.009 174.600 -0.539 0.000 0.985 337 S CA 0.239 57.599 58.200 -1.399 0.000 0.921 337 S CB -0.033 62.303 63.200 -1.441 0.000 0.772 337 S HN 0.401 nan 8.310 nan 0.000 0.529 338 K N 0.190 120.394 120.400 -0.326 0.000 2.308 338 K HA 0.332 4.638 4.320 -0.023 0.000 0.197 338 K C 1.892 178.453 176.600 -0.066 0.000 1.049 338 K CA 0.378 56.579 56.287 -0.143 0.000 0.991 338 K CB -0.080 32.360 32.500 -0.100 0.000 0.836 338 K HN 0.398 nan 8.250 nan 0.000 0.500 339 M N 0.680 120.220 119.600 -0.101 0.000 2.299 339 M HA 0.038 4.504 4.480 -0.023 0.000 0.264 339 M C 1.011 177.322 176.300 0.018 0.000 1.095 339 M CA 0.972 56.254 55.300 -0.030 0.000 1.165 339 M CB 0.032 32.583 32.600 -0.083 0.000 1.349 339 M HN -0.023 nan 8.290 nan 0.000 0.446 340 L N 2.169 123.375 121.223 -0.029 0.000 2.533 340 L HA 0.160 4.486 4.340 -0.023 0.000 0.239 340 L C -0.870 176.143 176.870 0.237 0.000 1.376 340 L CA -0.534 54.304 54.840 -0.003 0.000 1.240 340 L CB -0.532 41.586 42.059 0.099 0.000 1.487 340 L HN -0.028 nan 8.230 nan 0.000 0.419 341 V N 1.213 121.311 119.914 0.308 0.000 2.555 341 V HA 0.254 4.360 4.120 -0.023 0.000 0.302 341 V C 1.183 177.490 176.094 0.355 0.000 1.038 341 V CA -0.481 61.991 62.300 0.286 0.000 0.887 341 V CB 2.559 34.483 31.823 0.168 0.000 0.991 341 V HN 0.382 nan 8.190 nan 0.000 0.434 342 I N 1.083 121.744 120.570 0.152 0.000 2.353 342 I HA -0.039 4.117 4.170 -0.023 0.000 0.248 342 I C 0.893 176.899 176.117 -0.186 0.000 1.119 342 I CA 1.168 62.403 61.300 -0.109 0.000 1.417 342 I CB 0.145 37.917 38.000 -0.381 0.000 1.078 342 I HN 0.649 nan 8.210 nan 0.000 0.421 343 D N 1.198 121.536 120.400 -0.103 0.000 2.347 343 D HA 0.128 4.754 4.640 -0.023 0.000 0.235 343 D C -1.780 174.625 176.300 0.175 0.000 1.149 343 D CA -2.440 51.621 54.000 0.103 0.000 0.850 343 D CB 1.586 42.476 40.800 0.151 0.000 1.061 343 D HN -0.124 nan 8.370 nan 0.000 0.487 344 P HA -0.125 nan 4.420 nan 0.000 0.222 344 P C 0.674 178.063 177.300 0.147 0.000 1.142 344 P CA 0.996 64.204 63.100 0.181 0.000 0.788 344 P CB 0.289 32.097 31.700 0.180 0.000 0.767 345 A N -0.682 122.226 122.820 0.147 0.000 2.072 345 A HA -0.050 4.256 4.320 -0.023 0.000 0.216 345 A C 1.886 179.529 177.584 0.099 0.000 1.156 345 A CA 1.052 53.157 52.037 0.113 0.000 0.701 345 A CB -0.452 18.616 19.000 0.112 0.000 0.816 345 A HN 0.154 nan 8.150 nan 0.000 0.458 346 K N -0.855 119.608 120.400 0.105 0.000 2.358 346 K HA 0.135 4.441 4.320 -0.023 0.000 0.197 346 K C 0.674 177.324 176.600 0.084 0.000 1.025 346 K CA -0.251 56.087 56.287 0.084 0.000 1.104 346 K CB 0.516 33.063 32.500 0.079 0.000 0.855 346 K HN 0.276 nan 8.250 nan 0.000 0.531 347 R N 1.980 122.544 120.500 0.107 0.000 2.357 347 R HA 0.242 4.568 4.340 -0.023 0.000 0.296 347 R C -0.098 176.260 176.300 0.096 0.000 1.052 347 R CA -0.292 55.877 56.100 0.115 0.000 0.988 347 R CB 0.632 31.033 30.300 0.168 0.000 1.025 347 R HN 0.049 nan 8.270 nan 0.000 0.469 348 I N 2.365 122.979 120.570 0.074 0.000 2.948 348 I HA -0.070 4.086 4.170 -0.023 0.000 0.290 348 I C -0.180 175.989 176.117 0.088 0.000 1.226 348 I CA 0.786 62.126 61.300 0.066 0.000 1.413 348 I CB 0.914 38.938 38.000 0.041 0.000 1.352 348 I HN 0.685 nan 8.210 nan 0.000 0.597 349 S N 4.211 119.963 115.700 0.086 0.000 2.745 349 S HA 0.258 4.714 4.470 -0.023 0.000 0.292 349 S C 0.993 175.650 174.600 0.096 0.000 1.133 349 S CA -0.909 57.352 58.200 0.102 0.000 0.998 349 S CB 1.935 65.194 63.200 0.098 0.000 1.087 349 S HN 0.536 nan 8.310 nan 0.000 0.551 350 V N 1.489 121.469 119.914 0.109 0.000 2.343 350 V HA -0.169 3.938 4.120 -0.023 0.000 0.247 350 V C 1.706 177.848 176.094 0.079 0.000 1.051 350 V CA 1.959 64.307 62.300 0.081 0.000 1.036 350 V CB -0.761 31.098 31.823 0.059 0.000 0.654 350 V HN 0.697 nan 8.190 nan 0.000 0.451 351 D N 0.238 120.691 120.400 0.088 0.000 2.084 351 D HA -0.153 4.473 4.640 -0.023 0.000 0.194 351 D C 1.930 178.271 176.300 0.068 0.000 0.990 351 D CA 1.460 55.513 54.000 0.088 0.000 0.826 351 D CB -0.411 40.437 40.800 0.080 0.000 0.971 351 D HN 0.382 nan 8.370 nan 0.000 0.453 352 D N 0.019 120.456 120.400 0.062 0.000 2.218 352 D HA -0.077 4.549 4.640 -0.023 0.000 0.204 352 D C 1.863 178.221 176.300 0.097 0.000 0.976 352 D CA 0.907 54.941 54.000 0.058 0.000 0.853 352 D CB -0.223 40.611 40.800 0.057 0.000 0.939 352 D HN 0.172 nan 8.370 nan 0.000 0.481 353 A N 0.598 123.478 122.820 0.100 0.000 1.898 353 A HA -0.084 4.223 4.320 -0.023 0.000 0.216 353 A C 2.322 180.004 177.584 0.163 0.000 1.181 353 A CA 0.693 52.797 52.037 0.112 0.000 0.620 353 A CB -0.720 18.322 19.000 0.069 0.000 0.819 353 A HN 0.197 nan 8.150 nan 0.000 0.442 354 L N -0.695 120.621 121.223 0.154 0.000 2.131 354 L HA -0.179 4.147 4.340 -0.023 0.000 0.210 354 L C 2.303 179.275 176.870 0.169 0.000 1.092 354 L CA 0.940 55.921 54.840 0.235 0.000 0.759 354 L CB -0.258 41.971 42.059 0.284 0.000 0.903 354 L HN 0.370 nan 8.230 nan 0.000 0.435 355 Q N -1.409 118.419 119.800 0.046 0.000 2.360 355 Q HA 0.022 4.349 4.340 -0.023 0.000 0.202 355 Q C 0.139 176.147 176.000 0.012 0.000 0.915 355 Q CA 0.154 55.921 55.803 -0.061 0.000 0.943 355 Q CB -0.184 28.481 28.738 -0.123 0.000 1.064 355 Q HN 0.480 nan 8.270 nan 0.000 0.511 356 H N 2.376 121.458 119.070 0.019 0.000 2.848 356 H HA -0.001 4.542 4.556 -0.023 0.000 0.341 356 H C -1.273 174.074 175.328 0.032 0.000 1.060 356 H CA -0.985 55.079 56.048 0.027 0.000 1.444 356 H CB 1.118 30.916 29.762 0.059 0.000 1.446 356 H HN -0.100 nan 8.280 nan 0.000 0.583 357 P HA -0.204 nan 4.420 nan 0.000 0.226 357 P C 0.723 178.070 177.300 0.079 0.000 1.146 357 P CA 1.171 64.212 63.100 -0.099 0.000 0.773 357 P CB -0.024 31.555 31.700 -0.201 0.000 0.772 358 Y N 0.276 120.712 120.300 0.227 0.000 2.519 358 Y HA 0.024 4.560 4.550 -0.023 0.000 0.287 358 Y C 1.943 177.943 175.900 0.167 0.000 1.128 358 Y CA 0.900 59.097 58.100 0.162 0.000 1.282 358 Y CB 0.008 38.567 38.460 0.165 0.000 1.027 358 Y HN -0.194 nan 8.280 nan 0.000 0.551 359 I N -0.564 120.132 120.570 0.210 0.000 4.124 359 I HA -0.069 4.087 4.170 -0.023 0.000 0.311 359 I C 1.719 177.948 176.117 0.188 0.000 1.259 359 I CA 0.706 62.160 61.300 0.257 0.000 1.315 359 I CB -0.982 37.234 38.000 0.359 0.000 1.223 359 I HN 0.329 nan 8.210 nan 0.000 0.441 360 N N 2.548 121.305 118.700 0.096 0.000 2.520 360 N HA -0.104 4.622 4.740 -0.023 0.000 0.185 360 N C 1.558 177.044 175.510 -0.040 0.000 1.068 360 N CA 1.134 54.229 53.050 0.075 0.000 0.911 360 N CB -0.202 38.279 38.487 -0.011 0.000 0.961 360 N HN 0.299 nan 8.380 nan 0.000 0.446 361 V N -3.507 116.252 119.914 -0.258 0.000 3.026 361 V HA -0.064 4.042 4.120 -0.023 0.000 0.265 361 V C 1.124 176.881 176.094 -0.563 0.000 1.121 361 V CA 0.748 62.772 62.300 -0.460 0.000 1.142 361 V CB -1.230 30.167 31.823 -0.710 0.000 0.730 361 V HN 0.374 nan 8.190 nan 0.000 0.503 362 W N -1.724 119.475 121.300 -0.168 0.000 3.114 362 W HA 0.360 5.007 4.660 -0.022 0.000 0.279 362 W C 0.975 177.147 176.519 -0.579 0.000 1.277 362 W CA -0.896 56.170 57.345 -0.466 0.000 1.630 362 W CB 0.031 29.004 29.460 -0.812 0.000 1.087 362 W HN 0.192 nan 8.180 nan 0.000 0.637 363 Y N 3.226 123.465 120.300 -0.102 0.000 2.677 363 Y HA -0.046 4.491 4.550 -0.022 0.000 0.335 363 Y C 0.048 176.017 175.900 0.115 0.000 1.162 363 Y CA 0.383 58.565 58.100 0.137 0.000 1.483 363 Y CB 0.090 38.645 38.460 0.158 0.000 1.209 363 Y HN -0.241 nan 8.280 nan 0.000 0.528 364 D N 8.844 129.142 120.400 -0.170 0.000 2.441 364 D HA 0.283 4.909 4.640 -0.023 0.000 0.231 364 D C -2.077 174.041 176.300 -0.303 0.000 1.073 364 D CA -2.652 51.273 54.000 -0.125 0.000 0.850 364 D CB 1.790 42.593 40.800 0.004 0.000 1.062 364 D HN 0.271 nan 8.370 nan 0.000 0.524 365 P HA -0.110 nan 4.420 nan 0.000 0.217 365 P C 0.754 178.014 177.300 -0.067 0.000 1.148 365 P CA 1.157 64.191 63.100 -0.111 0.000 0.828 365 P CB 0.372 32.125 31.700 0.089 0.000 0.783 366 A N -0.310 122.484 122.820 -0.044 0.000 1.903 366 A HA -0.122 4.185 4.320 -0.023 0.000 0.213 366 A C 2.278 179.849 177.584 -0.023 0.000 1.185 366 A CA 1.002 53.032 52.037 -0.013 0.000 0.628 366 A CB -1.138 17.862 19.000 -0.001 0.000 0.830 366 A HN 0.156 nan 8.150 nan 0.000 0.446 367 E N 0.020 120.195 120.200 -0.042 0.000 2.267 367 E HA -0.128 4.209 4.350 -0.023 0.000 0.197 367 E C 1.365 177.955 176.600 -0.016 0.000 0.998 367 E CA 1.541 57.921 56.400 -0.033 0.000 0.830 367 E CB 0.012 29.710 29.700 -0.003 0.000 0.751 367 E HN 0.394 nan 8.360 nan 0.000 0.491 368 V N 0.500 120.379 119.914 -0.059 0.000 2.868 368 V HA -0.009 4.097 4.120 -0.023 0.000 0.227 368 V C 0.388 176.514 176.094 0.053 0.000 1.136 368 V CA 0.448 62.737 62.300 -0.019 0.000 1.206 368 V CB -0.196 31.545 31.823 -0.137 0.000 0.997 368 V HN 0.105 nan 8.190 nan 0.000 0.505 369 E N 1.191 121.420 120.200 0.049 0.000 2.328 369 E HA 0.484 4.821 4.350 -0.023 0.000 0.265 369 E C -0.207 176.434 176.600 0.069 0.000 1.057 369 E CA 0.546 56.998 56.400 0.087 0.000 0.916 369 E CB 0.494 30.259 29.700 0.109 0.000 0.993 369 E HN 0.565 nan 8.360 nan 0.000 0.446 370 A N 4.449 127.318 122.820 0.082 0.000 2.483 370 A HA 0.427 4.734 4.320 -0.023 0.000 0.294 370 A C -2.667 174.970 177.584 0.089 0.000 1.077 370 A CA -1.256 50.828 52.037 0.079 0.000 0.633 370 A CB 0.555 19.606 19.000 0.084 0.000 1.318 370 A HN 0.490 nan 8.150 nan 0.000 0.455 371 P HA 0.323 nan 4.420 nan 0.000 0.269 371 P C -2.607 174.753 177.300 0.101 0.000 1.252 371 P CA -0.436 62.712 63.100 0.081 0.000 0.780 371 P CB -0.232 31.510 31.700 0.069 0.000 0.829 372 P HA 0.256 nan 4.420 nan 0.000 0.276 372 P C -2.040 175.279 177.300 0.033 0.000 1.253 372 P CA -0.936 62.191 63.100 0.044 0.000 0.766 372 P CB -0.272 31.443 31.700 0.027 0.000 0.845 382 E N -0.038 120.212 120.200 0.084 0.000 6.165 382 E HA -0.133 4.204 4.350 -0.023 0.000 0.190 382 E C -1.705 174.899 176.600 0.007 0.000 1.399 382 E CA 0.873 57.316 56.400 0.073 0.000 1.382 382 E CB -0.474 29.262 29.700 0.059 0.000 0.979 382 E HN 0.473 nan 8.360 nan 0.000 0.311 383 R N 2.223 122.698 120.500 -0.041 0.000 2.869 383 R HA 0.787 5.113 4.340 -0.023 0.000 0.263 383 R C -0.834 175.297 176.300 -0.282 0.000 1.066 383 R CA -1.016 54.962 56.100 -0.204 0.000 0.960 383 R CB 0.861 30.951 30.300 -0.350 0.000 1.221 383 R HN 0.352 nan 8.270 nan 0.000 0.474 384 E N 0.597 120.569 120.200 -0.380 0.000 2.207 384 E HA 0.410 4.746 4.350 -0.023 0.000 0.270 384 E C -1.109 175.102 176.600 -0.649 0.000 0.927 384 E CA -0.465 55.760 56.400 -0.291 0.000 0.799 384 E CB 0.806 30.453 29.700 -0.088 0.000 1.172 384 E HN 0.444 nan 8.360 nan 0.000 0.404 385 H N 0.251 119.078 119.070 -0.406 0.000 2.865 385 H HA 0.349 4.892 4.556 -0.022 0.000 0.372 385 H C -0.442 174.666 175.328 -0.367 0.000 1.173 385 H CA -0.456 55.161 56.048 -0.718 0.000 1.147 385 H CB 1.500 30.200 29.762 -1.771 0.000 1.805 385 H HN 0.657 nan 8.280 nan 0.000 0.553 386 T N -1.206 113.284 114.554 -0.108 0.000 2.860 386 T HA 0.191 4.528 4.350 -0.023 0.000 0.299 386 T C 1.929 176.686 174.700 0.095 0.000 1.045 386 T CA -0.578 61.526 62.100 0.005 0.000 1.071 386 T CB 0.468 69.327 68.868 -0.014 0.000 0.985 386 T HN 0.492 nan 8.240 nan 0.000 0.537 387 I N 0.653 121.348 120.570 0.209 0.000 2.194 387 I HA -0.174 3.982 4.170 -0.023 0.000 0.246 387 I C 2.790 179.040 176.117 0.221 0.000 1.093 387 I CA 1.603 63.096 61.300 0.322 0.000 1.355 387 I CB -0.338 37.818 38.000 0.259 0.000 1.046 387 I HN 0.770 nan 8.210 nan 0.000 0.413 388 E N 0.417 120.662 120.200 0.075 0.000 2.274 388 E HA -0.182 4.154 4.350 -0.023 0.000 0.194 388 E C 1.892 178.450 176.600 -0.070 0.000 0.996 388 E CA 0.878 57.264 56.400 -0.024 0.000 0.840 388 E CB 0.048 29.727 29.700 -0.036 0.000 0.772 388 E HN 0.575 nan 8.360 nan 0.000 0.491 389 E N -0.675 119.463 120.200 -0.102 0.000 2.230 389 E HA -0.087 4.249 4.350 -0.023 0.000 0.192 389 E C 1.640 178.060 176.600 -0.299 0.000 0.987 389 E CA 0.301 56.550 56.400 -0.251 0.000 0.841 389 E CB 0.000 29.487 29.700 -0.355 0.000 0.783 389 E HN 0.303 nan 8.360 nan 0.000 0.481 390 W N 1.503 122.730 121.300 -0.122 0.000 2.379 390 W HA -0.125 4.519 4.660 -0.026 0.000 0.307 390 W C 2.427 178.948 176.519 0.004 0.000 1.200 390 W CA 0.714 58.029 57.345 -0.049 0.000 1.297 390 W CB 0.120 29.651 29.460 0.118 0.000 1.140 390 W HN -0.031 nan 8.180 nan 0.000 0.507 391 K N 1.030 121.534 120.400 0.175 0.000 2.063 391 K HA -0.283 4.024 4.320 -0.023 0.000 0.208 391 K C 1.912 178.523 176.600 0.019 0.000 1.048 391 K CA 2.040 58.230 56.287 -0.162 0.000 0.928 391 K CB -0.291 31.750 32.500 -0.764 0.000 0.713 391 K HN 0.162 nan 8.250 nan 0.000 0.442 392 E N 0.046 120.230 120.200 -0.027 0.000 2.112 392 E HA -0.144 4.193 4.350 -0.023 0.000 0.190 392 E C 2.042 178.669 176.600 0.045 0.000 0.979 392 E CA 0.399 56.797 56.400 -0.004 0.000 0.814 392 E CB 0.011 29.675 29.700 -0.059 0.000 0.762 392 E HN 0.256 nan 8.360 nan 0.000 0.460 393 L N 1.142 122.374 121.223 0.014 0.000 2.017 393 L HA -0.116 4.210 4.340 -0.023 0.000 0.208 393 L C 2.077 179.075 176.870 0.214 0.000 1.073 393 L CA 1.585 56.443 54.840 0.030 0.000 0.745 393 L CB -0.282 41.690 42.059 -0.145 0.000 0.894 393 L HN 0.240 nan 8.230 nan 0.000 0.432 394 I N -1.982 118.772 120.570 0.308 0.000 2.315 394 I HA -0.304 3.853 4.170 -0.023 0.000 0.248 394 I C 2.325 178.553 176.117 0.184 0.000 1.117 394 I CA 1.215 62.737 61.300 0.369 0.000 1.404 394 I CB -0.454 37.843 38.000 0.495 0.000 1.071 394 I HN 0.310 nan 8.210 nan 0.000 0.419 395 Y N 2.091 122.302 120.300 -0.149 0.000 2.114 395 Y HA -0.268 4.274 4.550 -0.012 0.000 0.284 395 Y C 2.556 178.294 175.900 -0.270 0.000 1.143 395 Y CA 1.622 59.370 58.100 -0.588 0.000 1.135 395 Y CB -0.295 37.747 38.460 -0.696 0.000 0.980 395 Y HN -0.050 nan 8.280 nan 0.000 0.499 396 K N -0.203 120.136 120.400 -0.102 0.000 2.074 396 K HA -0.221 4.085 4.320 -0.023 0.000 0.209 396 K C 1.985 178.522 176.600 -0.105 0.000 1.048 396 K CA 1.694 57.908 56.287 -0.122 0.000 0.926 396 K CB -0.112 32.382 32.500 -0.010 0.000 0.713 396 K HN 0.347 nan 8.250 nan 0.000 0.444 397 E N 0.322 120.515 120.200 -0.011 0.000 2.077 397 E HA -0.141 4.195 4.350 -0.023 0.000 0.193 397 E C 2.068 178.639 176.600 -0.048 0.000 0.989 397 E CA 0.916 57.319 56.400 0.005 0.000 0.800 397 E CB -0.167 29.574 29.700 0.069 0.000 0.746 397 E HN 0.073 nan 8.360 nan 0.000 0.452 398 V N 0.813 120.677 119.914 -0.084 0.000 2.626 398 V HA -0.173 3.933 4.120 -0.023 0.000 0.252 398 V C 1.931 177.953 176.094 -0.121 0.000 1.067 398 V CA 1.059 63.316 62.300 -0.071 0.000 1.081 398 V CB -0.359 31.431 31.823 -0.054 0.000 0.686 398 V HN 0.174 nan 8.190 nan 0.000 0.468 399 M N 0.551 120.001 119.600 -0.250 0.000 2.726 399 M HA 0.192 4.659 4.480 -0.023 0.000 0.211 399 M C 0.555 176.790 176.300 -0.110 0.000 1.190 399 M CA 0.198 55.364 55.300 -0.224 0.000 1.000 399 M CB -1.766 30.616 32.600 -0.362 0.000 1.790 399 M HN 0.449 nan 8.290 nan 0.000 0.467 400 N N 0.000 118.661 118.700 -0.065 0.000 1.763 400 N HA 0.000 4.726 4.740 -0.023 0.000 0.220 400 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 400 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 400 N HN 0.000 nan 8.380 nan 0.000 0.667