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 1jcq_1_A DATA FIRST_RESID 55 DATA SEQUENCE FVSLDSPSYV LYRDRAEWAD IDPVPQNDGP NPVVQIIYSD KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLKSL QKDLHEEMNY DATA SEQUENCE ITAIIEEQPK NYQVWHHRRV LVEWLRDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFK LWDNELQYVD QLLKEDVRNN SVWNQRYFVI SNTTGYNDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSKYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKH 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.818 175.800 0.029 0.000 0.967 55 F CA 0.000 58.015 58.000 0.025 0.000 1.383 55 F CB 0.000 39.014 39.000 0.024 0.000 1.145 56 V N 1.941 122.007 119.914 0.254 0.000 2.407 56 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 56 V C -0.198 176.026 176.094 0.216 0.000 1.018 56 V CA -0.309 62.095 62.300 0.173 0.000 0.842 56 V CB 1.339 33.234 31.823 0.120 0.000 0.996 56 V HN 0.364 nan 8.190 nan 0.000 0.426 57 S N 4.685 120.469 115.700 0.141 0.000 2.576 57 S HA 0.098 4.568 4.470 -0.000 0.000 0.272 57 S C 1.060 175.651 174.600 -0.015 0.000 1.352 57 S CA 0.279 58.521 58.200 0.069 0.000 1.021 57 S CB 0.949 64.167 63.200 0.029 0.000 0.887 57 S HN 0.938 nan 8.310 nan 0.000 0.542 58 L N 2.137 123.212 121.223 -0.246 0.000 2.265 58 L HA 0.028 4.367 4.340 -0.000 0.000 0.215 58 L C 1.074 177.584 176.870 -0.600 0.000 1.117 58 L CA 1.823 56.197 54.840 -0.777 0.000 0.782 58 L CB -0.152 41.621 42.059 -0.477 0.000 0.914 58 L HN 0.658 nan 8.230 nan 0.000 0.441 59 D N -1.578 118.677 120.400 -0.242 0.000 2.433 59 D HA 0.141 4.781 4.640 -0.000 0.000 0.211 59 D C 0.517 176.795 176.300 -0.038 0.000 1.114 59 D CA 0.103 54.028 54.000 -0.125 0.000 0.837 59 D CB 0.387 41.144 40.800 -0.072 0.000 0.984 59 D HN 0.142 nan 8.370 nan 0.000 0.505 60 S N 2.303 118.002 115.700 -0.002 0.000 2.568 60 S HA 0.050 4.520 4.470 -0.000 0.000 0.282 60 S C -1.080 173.566 174.600 0.076 0.000 1.338 60 S CA -0.799 57.431 58.200 0.051 0.000 1.045 60 S CB 1.360 64.611 63.200 0.085 0.000 0.873 60 S HN 0.153 nan 8.310 nan 0.000 0.516 61 P HA -0.098 nan 4.420 nan 0.000 0.218 61 P C 0.898 178.232 177.300 0.056 0.000 1.148 61 P CA 1.101 64.229 63.100 0.047 0.000 0.822 61 P CB -0.076 31.640 31.700 0.026 0.000 0.784 62 S N -2.596 113.135 115.700 0.052 0.000 2.660 62 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 62 S C 0.474 175.093 174.600 0.031 0.000 0.948 62 S CA -0.879 57.336 58.200 0.026 0.000 0.948 62 S CB -1.374 61.824 63.200 -0.004 0.000 0.779 62 S HN 0.031 nan 8.310 nan 0.000 0.487 63 Y N 1.996 122.274 120.300 -0.038 0.000 2.597 63 Y HA 0.407 4.956 4.550 -0.000 0.000 0.336 63 Y C -0.344 175.512 175.900 -0.074 0.000 1.216 63 Y CA -0.068 57.998 58.100 -0.056 0.000 1.463 63 Y CB 0.554 38.990 38.460 -0.040 0.000 1.303 63 Y HN 0.097 nan 8.280 nan 0.000 0.576 64 V N 7.271 126.684 119.914 -0.834 0.000 2.656 64 V HA 0.257 4.377 4.120 -0.000 0.000 0.307 64 V C -0.195 175.376 176.094 -0.872 0.000 1.051 64 V CA -1.345 60.596 62.300 -0.599 0.000 0.893 64 V CB 1.759 33.349 31.823 -0.389 0.000 0.999 64 V HN 0.696 nan 8.190 nan 0.000 0.426 65 L N 2.986 123.949 121.223 -0.434 0.000 2.483 65 L HA 0.121 4.461 4.340 -0.000 0.000 0.276 65 L C 1.168 177.790 176.870 -0.414 0.000 1.213 65 L CA 0.187 54.855 54.840 -0.287 0.000 0.843 65 L CB 0.221 42.256 42.059 -0.040 0.000 1.107 65 L HN 0.742 nan 8.230 nan 0.000 0.487 66 Y N 1.424 121.478 120.300 -0.411 0.000 2.274 66 Y HA -0.231 4.319 4.550 -0.000 0.000 0.290 66 Y C 2.486 178.013 175.900 -0.621 0.000 1.145 66 Y CA 1.517 59.172 58.100 -0.740 0.000 1.203 66 Y CB -0.273 37.431 38.460 -1.261 0.000 0.984 66 Y HN 0.552 nan 8.280 nan 0.000 0.533 67 R N -0.282 120.152 120.500 -0.109 0.000 2.285 67 R HA -0.087 4.253 4.340 -0.000 0.000 0.213 67 R C 0.330 176.649 176.300 0.031 0.000 1.068 67 R CA 1.683 57.846 56.100 0.106 0.000 1.004 67 R CB -0.231 30.197 30.300 0.213 0.000 0.873 67 R HN 0.206 nan 8.270 nan 0.000 0.467 68 D N 0.529 120.892 120.400 -0.063 0.000 2.398 68 D HA 0.077 4.717 4.640 -0.000 0.000 0.210 68 D C -0.129 176.125 176.300 -0.076 0.000 1.094 68 D CA 0.079 54.045 54.000 -0.056 0.000 0.839 68 D CB 0.378 41.133 40.800 -0.074 0.000 0.963 68 D HN 0.187 nan 8.370 nan 0.000 0.506 69 R N 0.724 121.160 120.500 -0.106 0.000 2.265 69 R HA 0.460 4.800 4.340 -0.000 0.000 0.314 69 R C 1.066 177.401 176.300 0.059 0.000 1.053 69 R CA -0.225 55.846 56.100 -0.049 0.000 0.931 69 R CB 1.399 31.662 30.300 -0.062 0.000 1.024 69 R HN -0.113 nan 8.270 nan 0.000 0.457 70 A N 3.779 126.619 122.820 0.033 0.000 1.908 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 70 A C 1.714 179.322 177.584 0.039 0.000 1.181 70 A CA 1.536 53.594 52.037 0.036 0.000 0.627 70 A CB -0.287 18.718 19.000 0.009 0.000 0.818 70 A HN 0.866 nan 8.150 nan 0.000 0.445 71 E N -1.717 118.494 120.200 0.020 0.000 2.510 71 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 71 E C 0.703 177.184 176.600 -0.197 0.000 1.072 71 E CA 0.745 57.093 56.400 -0.086 0.000 0.883 71 E CB -0.354 29.275 29.700 -0.119 0.000 0.818 71 E HN 0.878 nan 8.360 nan 0.000 0.548 72 W N -0.368 120.922 121.300 -0.017 0.000 2.714 72 W HA 0.512 5.172 4.660 -0.000 0.000 0.353 72 W C 2.031 178.596 176.519 0.076 0.000 0.999 72 W CA 0.144 57.498 57.345 0.014 0.000 1.629 72 W CB 0.626 30.026 29.460 -0.100 0.000 1.106 72 W HN 0.126 nan 8.180 nan 0.000 0.545 73 A N 0.899 123.847 122.820 0.213 0.000 1.972 73 A HA -0.230 4.090 4.320 -0.000 0.000 0.219 73 A C 1.873 179.545 177.584 0.147 0.000 1.169 73 A CA 2.111 54.252 52.037 0.173 0.000 0.635 73 A CB -0.667 18.393 19.000 0.100 0.000 0.810 73 A HN 0.406 nan 8.150 nan 0.000 0.446 74 D N -0.567 119.895 120.400 0.104 0.000 2.264 74 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 74 D C 0.868 177.228 176.300 0.099 0.000 0.966 74 D CA 0.545 54.587 54.000 0.070 0.000 0.864 74 D CB -0.163 40.648 40.800 0.019 0.000 0.933 74 D HN 0.499 nan 8.370 nan 0.000 0.499 75 I N 1.431 122.110 120.570 0.182 0.000 2.377 75 I HA 0.115 4.285 4.170 -0.000 0.000 0.293 75 I C -0.982 175.260 176.117 0.209 0.000 0.987 75 I CA -0.708 60.712 61.300 0.199 0.000 1.185 75 I CB 1.460 39.628 38.000 0.280 0.000 1.341 75 I HN -0.308 nan 8.210 nan 0.000 0.455 76 D N 9.385 129.831 120.400 0.078 0.000 2.304 76 D HA 0.312 4.952 4.640 -0.000 0.000 0.250 76 D C -2.195 174.006 176.300 -0.164 0.000 1.107 76 D CA -0.962 53.034 54.000 -0.006 0.000 0.885 76 D CB 1.183 41.972 40.800 -0.017 0.000 1.192 76 D HN 0.372 nan 8.370 nan 0.000 0.436 77 P HA 0.094 nan 4.420 nan 0.000 0.274 77 P C -0.561 176.555 177.300 -0.307 0.000 1.231 77 P CA -0.443 62.279 63.100 -0.631 0.000 0.790 77 P CB 0.992 32.194 31.700 -0.830 0.000 0.951 78 V N 4.467 124.215 119.914 -0.275 0.000 2.293 78 V HA 0.235 4.355 4.120 -0.000 0.000 0.275 78 V C -1.793 174.227 176.094 -0.123 0.000 1.021 78 V CA -1.876 60.328 62.300 -0.160 0.000 0.815 78 V CB 0.972 32.709 31.823 -0.142 0.000 1.025 78 V HN 0.591 nan 8.190 nan 0.000 0.448 79 P HA 0.075 nan 4.420 nan 0.000 0.272 79 P C -0.603 176.686 177.300 -0.020 0.000 1.223 79 P CA -0.308 62.767 63.100 -0.043 0.000 0.784 79 P CB 0.945 32.632 31.700 -0.022 0.000 0.923 80 Q N 2.271 122.074 119.800 0.006 0.000 2.297 80 Q HA 0.073 4.413 4.340 -0.000 0.000 0.267 80 Q C -0.382 175.639 176.000 0.035 0.000 1.006 80 Q CA -0.277 55.540 55.803 0.024 0.000 0.896 80 Q CB 0.107 28.871 28.738 0.043 0.000 1.186 80 Q HN 0.269 nan 8.270 nan 0.000 0.392 81 N N 3.558 122.273 118.700 0.025 0.000 2.439 81 N HA 0.087 4.827 4.740 -0.000 0.000 0.249 81 N C -0.868 174.662 175.510 0.033 0.000 1.003 81 N CA -0.278 52.787 53.050 0.025 0.000 0.942 81 N CB 1.117 39.612 38.487 0.013 0.000 1.115 81 N HN 0.544 nan 8.380 nan 0.000 0.505 82 D N 2.609 123.032 120.400 0.039 0.000 2.339 82 D HA 0.215 4.854 4.640 -0.000 0.000 0.217 82 D C 0.648 176.962 176.300 0.023 0.000 1.050 82 D CA 0.653 54.675 54.000 0.037 0.000 0.856 82 D CB -0.044 40.783 40.800 0.044 0.000 0.922 82 D HN 0.795 nan 8.370 nan 0.000 0.518 83 G N 1.821 110.632 108.800 0.019 0.000 2.707 83 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.686 83 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.686 83 G C -1.675 173.231 174.900 0.011 0.000 1.315 83 G CA -0.358 44.749 45.100 0.013 0.000 0.832 83 G HN -0.091 nan 8.290 nan 0.000 0.573 84 P HA -0.064 nan 4.420 nan 0.000 0.215 84 P C 0.353 177.656 177.300 0.004 0.000 1.153 84 P CA 1.248 64.351 63.100 0.006 0.000 0.853 84 P CB 0.004 31.707 31.700 0.004 0.000 0.788 85 N N 0.965 119.666 118.700 0.002 0.000 2.706 85 N HA 0.317 5.056 4.740 -0.000 0.000 0.240 85 N C -2.578 172.931 175.510 -0.002 0.000 1.039 85 N CA -1.272 51.778 53.050 -0.001 0.000 0.888 85 N CB 0.646 39.132 38.487 -0.002 0.000 1.128 85 N HN 0.152 nan 8.380 nan 0.000 0.512 86 P HA 0.088 nan 4.420 nan 0.000 0.271 86 P C -0.099 177.192 177.300 -0.014 0.000 1.216 86 P CA -0.347 62.749 63.100 -0.007 0.000 0.771 86 P CB 0.869 32.563 31.700 -0.010 0.000 0.864 87 V N 0.378 120.284 119.914 -0.013 0.000 2.864 87 V HA 0.486 4.606 4.120 -0.000 0.000 0.314 87 V C 0.693 176.773 176.094 -0.024 0.000 1.073 87 V CA -0.897 61.393 62.300 -0.017 0.000 0.956 87 V CB 1.527 33.344 31.823 -0.010 0.000 1.023 87 V HN 0.603 nan 8.190 nan 0.000 0.435 88 V N -1.215 118.680 119.914 -0.033 0.000 4.482 88 V HA -0.255 3.865 4.120 -0.000 0.000 0.232 88 V C 0.421 176.474 176.094 -0.069 0.000 0.583 88 V CA 1.767 64.041 62.300 -0.044 0.000 0.816 88 V CB -2.444 29.363 31.823 -0.027 0.000 0.795 88 V HN 1.379 nan 8.190 nan 0.000 1.066 89 Q N 0.557 120.307 119.800 -0.083 0.000 2.296 89 Q HA 0.540 4.880 4.340 -0.000 0.000 0.263 89 Q C 0.150 176.007 176.000 -0.238 0.000 1.026 89 Q CA -0.545 55.182 55.803 -0.127 0.000 0.912 89 Q CB 0.818 29.503 28.738 -0.089 0.000 1.198 89 Q HN 0.863 nan 8.270 nan 0.000 0.407 90 I N 4.537 124.861 120.570 -0.409 0.000 2.441 90 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 90 I C 0.195 175.789 176.117 -0.871 0.000 1.049 90 I CA -0.520 60.391 61.300 -0.648 0.000 1.381 90 I CB 0.752 38.258 38.000 -0.824 0.000 1.409 90 I HN 0.480 nan 8.210 nan 0.000 0.523 91 I N 7.876 128.131 120.570 -0.524 0.000 2.260 91 I HA 0.124 4.294 4.170 -0.000 0.000 0.297 91 I C 0.046 175.960 176.117 -0.338 0.000 1.143 91 I CA -0.326 60.763 61.300 -0.352 0.000 1.271 91 I CB -1.239 36.651 38.000 -0.183 0.000 1.461 91 I HN 0.375 nan 8.210 nan 0.000 0.530 92 Y N 3.229 123.450 120.300 -0.132 0.000 2.397 92 Y HA 0.142 4.692 4.550 -0.000 0.000 0.335 92 Y C 1.590 177.457 175.900 -0.056 0.000 1.213 92 Y CA -0.293 57.699 58.100 -0.180 0.000 1.391 92 Y CB 0.534 38.927 38.460 -0.111 0.000 1.293 92 Y HN 0.596 nan 8.280 nan 0.000 0.557 93 S N -0.032 115.750 115.700 0.137 0.000 2.589 93 S HA -0.040 4.430 4.470 -0.000 0.000 0.265 93 S C 0.778 175.499 174.600 0.202 0.000 1.342 93 S CA -0.318 57.965 58.200 0.138 0.000 1.005 93 S CB 0.927 64.207 63.200 0.132 0.000 0.909 93 S HN 0.815 nan 8.310 nan 0.000 0.555 94 D N 0.560 121.053 120.400 0.156 0.000 2.144 94 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 94 D C 1.777 178.192 176.300 0.191 0.000 0.978 94 D CA 1.425 55.521 54.000 0.160 0.000 0.833 94 D CB -0.084 40.788 40.800 0.120 0.000 0.961 94 D HN 0.645 nan 8.370 nan 0.000 0.470 95 K N -0.815 119.702 120.400 0.196 0.000 2.057 95 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 95 K C 2.153 178.890 176.600 0.228 0.000 1.050 95 K CA 0.755 57.168 56.287 0.209 0.000 0.935 95 K CB -0.337 32.252 32.500 0.148 0.000 0.715 95 K HN 0.205 nan 8.250 nan 0.000 0.439 96 F N 2.036 122.048 119.950 0.104 0.000 2.075 96 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 96 F C 2.701 178.564 175.800 0.105 0.000 1.113 96 F CA 1.483 59.553 58.000 0.116 0.000 1.218 96 F CB -0.046 39.012 39.000 0.097 0.000 0.984 96 F HN -0.121 nan 8.300 nan 0.000 0.472 97 R N 0.387 121.125 120.500 0.397 0.000 2.091 97 R HA -0.239 4.101 4.340 -0.000 0.000 0.238 97 R C 2.052 178.433 176.300 0.135 0.000 1.136 97 R CA 2.222 58.443 56.100 0.202 0.000 0.959 97 R CB -0.848 29.570 30.300 0.196 0.000 0.856 97 R HN 0.457 nan 8.270 nan 0.000 0.437 98 D N -0.433 120.063 120.400 0.160 0.000 2.106 98 D HA -0.169 4.471 4.640 -0.000 0.000 0.191 98 D C 1.843 178.214 176.300 0.119 0.000 0.997 98 D CA 1.928 56.032 54.000 0.172 0.000 0.834 98 D CB 0.012 40.932 40.800 0.200 0.000 0.956 98 D HN 0.115 nan 8.370 nan 0.000 0.448 99 V N -0.436 119.477 119.914 -0.001 0.000 2.295 99 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 99 V C 2.048 177.895 176.094 -0.411 0.000 1.049 99 V CA 1.769 63.887 62.300 -0.302 0.000 1.024 99 V CB -0.831 30.761 31.823 -0.385 0.000 0.648 99 V HN 0.330 nan 8.190 nan 0.000 0.447 100 Y N 0.295 120.430 120.300 -0.276 0.000 2.421 100 Y HA -0.162 4.388 4.550 -0.000 0.000 0.292 100 Y C 2.306 178.131 175.900 -0.125 0.000 1.136 100 Y CA 1.454 59.417 58.100 -0.228 0.000 1.255 100 Y CB -0.326 37.926 38.460 -0.347 0.000 0.991 100 Y HN 0.328 nan 8.280 nan 0.000 0.552 101 D N -1.614 118.765 120.400 -0.036 0.000 2.183 101 D HA -0.152 4.487 4.640 -0.000 0.000 0.203 101 D C 1.501 177.610 176.300 -0.318 0.000 0.969 101 D CA 1.331 55.246 54.000 -0.142 0.000 0.842 101 D CB -0.259 40.453 40.800 -0.147 0.000 0.957 101 D HN 0.350 nan 8.370 nan 0.000 0.484 102 Y N -1.056 119.095 120.300 -0.249 0.000 2.347 102 Y HA 0.026 4.576 4.550 -0.000 0.000 0.294 102 Y C 1.919 177.630 175.900 -0.314 0.000 1.117 102 Y CA 0.227 58.123 58.100 -0.340 0.000 1.184 102 Y CB -0.226 37.821 38.460 -0.689 0.000 1.047 102 Y HN -0.080 nan 8.280 nan 0.000 0.546 103 F N 1.043 120.781 119.950 -0.354 0.000 2.102 103 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 103 F C 2.260 177.893 175.800 -0.278 0.000 1.105 103 F CA 1.534 59.316 58.000 -0.364 0.000 1.239 103 F CB -0.314 38.370 39.000 -0.525 0.000 0.991 103 F HN -0.194 nan 8.300 nan 0.000 0.474 104 R N 0.168 120.526 120.500 -0.237 0.000 2.091 104 R HA -0.183 4.157 4.340 -0.000 0.000 0.238 104 R C 2.444 178.547 176.300 -0.328 0.000 1.136 104 R CA 1.360 57.294 56.100 -0.277 0.000 0.959 104 R CB -0.882 29.352 30.300 -0.110 0.000 0.856 104 R HN 0.437 nan 8.270 nan 0.000 0.437 105 A N 0.750 123.410 122.820 -0.266 0.000 1.898 105 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 105 A C 2.363 179.845 177.584 -0.170 0.000 1.181 105 A CA 1.688 53.609 52.037 -0.192 0.000 0.620 105 A CB -0.653 18.250 19.000 -0.161 0.000 0.819 105 A HN 0.261 nan 8.150 nan 0.000 0.442 106 V N -2.077 117.726 119.914 -0.185 0.000 2.358 106 V HA -0.167 3.953 4.120 -0.000 0.000 0.246 106 V C 2.312 178.182 176.094 -0.374 0.000 1.047 106 V CA 1.884 64.103 62.300 -0.134 0.000 1.035 106 V CB -1.093 30.750 31.823 0.033 0.000 0.658 106 V HN 0.322 nan 8.190 nan 0.000 0.452 107 L N 0.543 121.287 121.223 -0.798 0.000 2.017 107 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 107 L C 2.813 179.413 176.870 -0.450 0.000 1.073 107 L CA 2.653 56.897 54.840 -0.993 0.000 0.745 107 L CB -0.820 40.521 42.059 -1.197 0.000 0.894 107 L HN 0.542 nan 8.230 nan 0.000 0.432 108 Q N -0.715 118.887 119.800 -0.331 0.000 2.135 108 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 108 Q C 2.053 177.989 176.000 -0.106 0.000 0.981 108 Q CA 1.689 57.386 55.803 -0.176 0.000 0.856 108 Q CB 0.001 28.651 28.738 -0.147 0.000 0.902 108 Q HN 0.459 nan 8.270 nan 0.000 0.425 109 R N 0.157 120.599 120.500 -0.097 0.000 2.310 109 R HA 0.003 4.343 4.340 -0.000 0.000 0.202 109 R C -0.122 176.182 176.300 0.006 0.000 0.933 109 R CA 0.588 56.668 56.100 -0.033 0.000 1.054 109 R CB 0.254 30.545 30.300 -0.014 0.000 0.985 109 R HN 0.272 nan 8.270 nan 0.000 0.489 110 D N 1.917 122.320 120.400 0.005 0.000 2.701 110 D HA -0.226 4.414 4.640 -0.000 0.000 0.235 110 D C -0.674 175.740 176.300 0.190 0.000 1.155 110 D CA 0.675 54.759 54.000 0.141 0.000 0.649 110 D CB -0.619 40.253 40.800 0.119 0.000 1.050 110 D HN 0.387 nan 8.370 nan 0.000 0.425 111 E N 0.668 120.983 120.200 0.191 0.000 2.166 111 E HA 0.028 4.378 4.350 -0.000 0.000 0.279 111 E C 0.018 176.736 176.600 0.197 0.000 1.095 111 E CA -0.496 55.996 56.400 0.153 0.000 0.888 111 E CB 0.423 30.188 29.700 0.108 0.000 1.041 111 E HN 0.104 nan 8.360 nan 0.000 0.414 112 R N 3.314 123.861 120.500 0.079 0.000 4.496 112 R HA 0.109 4.449 4.340 -0.000 0.000 0.211 112 R C -0.195 176.093 176.300 -0.020 0.000 1.738 112 R CA -0.118 55.975 56.100 -0.011 0.000 1.528 112 R CB -0.517 29.751 30.300 -0.054 0.000 1.414 112 R HN 0.424 nan 8.270 nan 0.000 0.812 113 S N -1.474 114.239 115.700 0.021 0.000 2.718 113 S HA 0.233 4.703 4.470 -0.000 0.000 0.300 113 S C 1.057 175.667 174.600 0.016 0.000 1.117 113 S CA -0.804 57.389 58.200 -0.012 0.000 1.002 113 S CB 2.385 65.558 63.200 -0.044 0.000 1.092 113 S HN 0.253 nan 8.310 nan 0.000 0.542 114 E N 1.115 121.300 120.200 -0.025 0.000 2.152 114 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 114 E C 2.082 178.727 176.600 0.074 0.000 0.983 114 E CA 1.553 57.956 56.400 0.006 0.000 0.818 114 E CB -0.210 29.452 29.700 -0.064 0.000 0.758 114 E HN 0.770 nan 8.360 nan 0.000 0.467 115 R N -0.002 120.502 120.500 0.007 0.000 2.090 115 R HA 0.107 4.447 4.340 -0.000 0.000 0.228 115 R C 2.300 178.820 176.300 0.367 0.000 1.110 115 R CA 1.207 57.355 56.100 0.080 0.000 0.973 115 R CB -0.596 29.501 30.300 -0.337 0.000 0.869 115 R HN 0.126 nan 8.270 nan 0.000 0.440 116 A N 1.202 124.202 122.820 0.299 0.000 1.930 116 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 116 A C 1.999 179.770 177.584 0.311 0.000 1.175 116 A CA 1.053 53.339 52.037 0.415 0.000 0.627 116 A CB -0.685 18.548 19.000 0.389 0.000 0.815 116 A HN 0.456 nan 8.150 nan 0.000 0.443 117 F N 0.836 120.836 119.950 0.083 0.000 2.134 117 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 117 F C 2.155 177.936 175.800 -0.032 0.000 1.097 117 F CA 2.102 60.101 58.000 -0.002 0.000 1.264 117 F CB -0.091 38.873 39.000 -0.061 0.000 1.001 117 F HN 0.096 nan 8.300 nan 0.000 0.479 118 K N -0.162 120.237 120.400 -0.001 0.000 2.148 118 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 118 K C 1.985 178.530 176.600 -0.092 0.000 1.050 118 K CA 1.267 57.480 56.287 -0.123 0.000 0.942 118 K CB -0.617 31.874 32.500 -0.016 0.000 0.724 118 K HN 0.291 nan 8.250 nan 0.000 0.446 119 L N 1.849 123.095 121.223 0.038 0.000 2.079 119 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 119 L C 2.326 179.047 176.870 -0.248 0.000 1.081 119 L CA 2.259 57.037 54.840 -0.104 0.000 0.752 119 L CB -1.138 40.840 42.059 -0.134 0.000 0.896 119 L HN 0.282 nan 8.230 nan 0.000 0.433 120 T N -2.832 111.589 114.554 -0.222 0.000 2.833 120 T HA -0.267 4.083 4.350 -0.000 0.000 0.269 120 T C 2.084 176.487 174.700 -0.494 0.000 1.054 120 T CA 1.346 63.235 62.100 -0.350 0.000 1.135 120 T CB -0.631 68.078 68.868 -0.265 0.000 0.869 120 T HN 0.486 nan 8.240 nan 0.000 0.466 121 R N 1.175 121.384 120.500 -0.485 0.000 2.096 121 R HA -0.133 4.207 4.340 -0.000 0.000 0.235 121 R C 1.708 177.835 176.300 -0.287 0.000 1.127 121 R CA 1.923 57.762 56.100 -0.435 0.000 0.968 121 R CB -0.373 29.659 30.300 -0.447 0.000 0.861 121 R HN 0.392 nan 8.270 nan 0.000 0.440 122 D N 0.185 120.438 120.400 -0.246 0.000 2.123 122 D HA -0.065 4.575 4.640 -0.000 0.000 0.200 122 D C 1.743 177.846 176.300 -0.328 0.000 0.976 122 D CA 1.331 55.217 54.000 -0.191 0.000 0.831 122 D CB -0.230 40.549 40.800 -0.036 0.000 0.974 122 D HN 0.350 nan 8.370 nan 0.000 0.469 123 A N 0.837 123.341 122.820 -0.526 0.000 1.940 123 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 123 A C 2.333 179.633 177.584 -0.473 0.000 1.176 123 A CA 0.920 52.492 52.037 -0.775 0.000 0.631 123 A CB -0.725 17.580 19.000 -1.159 0.000 0.814 123 A HN 0.193 nan 8.150 nan 0.000 0.446 124 I N -0.766 119.513 120.570 -0.484 0.000 2.315 124 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 124 I C 2.511 178.513 176.117 -0.190 0.000 1.117 124 I CA 1.654 62.693 61.300 -0.434 0.000 1.404 124 I CB -0.187 37.395 38.000 -0.697 0.000 1.071 124 I HN 0.553 nan 8.210 nan 0.000 0.419 125 E N 1.299 121.407 120.200 -0.153 0.000 2.106 125 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 125 E C 2.324 178.907 176.600 -0.027 0.000 0.984 125 E CA 0.941 57.301 56.400 -0.066 0.000 0.806 125 E CB 0.027 29.688 29.700 -0.066 0.000 0.750 125 E HN 0.445 nan 8.360 nan 0.000 0.458 126 L N 0.248 121.437 121.223 -0.055 0.000 2.093 126 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 126 L C 0.931 177.895 176.870 0.157 0.000 1.085 126 L CA 0.682 55.546 54.840 0.041 0.000 0.755 126 L CB -0.017 41.958 42.059 -0.140 0.000 0.904 126 L HN 0.132 nan 8.230 nan 0.000 0.435 127 N N -0.988 117.756 118.700 0.073 0.000 2.793 127 N HA 0.209 4.949 4.740 -0.000 0.000 0.251 127 N C 0.094 175.648 175.510 0.073 0.000 1.308 127 N CA 0.193 53.313 53.050 0.117 0.000 0.781 127 N CB 1.243 39.807 38.487 0.127 0.000 1.439 127 N HN 0.009 nan 8.380 nan 0.000 0.562 128 A N 1.870 124.759 122.820 0.114 0.000 2.216 128 A HA 0.207 4.527 4.320 -0.000 0.000 0.214 128 A C 1.572 179.386 177.584 0.384 0.000 1.160 128 A CA 1.361 53.538 52.037 0.233 0.000 0.725 128 A CB -0.148 18.990 19.000 0.229 0.000 0.784 128 A HN 0.635 nan 8.150 nan 0.000 0.472 129 A N -0.471 122.503 122.820 0.257 0.000 2.308 129 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 129 A C 0.832 178.594 177.584 0.297 0.000 1.216 129 A CA -0.249 51.956 52.037 0.281 0.000 0.864 129 A CB -0.300 18.829 19.000 0.214 0.000 0.902 129 A HN 0.360 nan 8.150 nan 0.000 0.499 130 N N 1.054 119.879 118.700 0.208 0.000 2.448 130 N HA 0.075 4.814 4.740 -0.000 0.000 0.250 130 N C 0.759 176.352 175.510 0.138 0.000 1.136 130 N CA -0.228 52.854 53.050 0.054 0.000 0.953 130 N CB 0.131 38.572 38.487 -0.077 0.000 1.251 130 N HN 0.541 nan 8.380 nan 0.000 0.502 131 Y N 1.879 122.333 120.300 0.256 0.000 2.274 131 Y HA -0.070 4.480 4.550 -0.000 0.000 0.290 131 Y C 1.793 177.884 175.900 0.320 0.000 1.145 131 Y CA 0.875 59.160 58.100 0.307 0.000 1.203 131 Y CB -0.806 37.767 38.460 0.188 0.000 0.984 131 Y HN 0.207 nan 8.280 nan 0.000 0.533 132 T N 0.590 114.942 114.554 -0.337 0.000 2.746 132 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 132 T C 2.043 176.897 174.700 0.257 0.000 1.039 132 T CA 1.730 63.841 62.100 0.018 0.000 1.142 132 T CB -0.649 68.171 68.868 -0.080 0.000 0.866 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N -0.198 119.699 119.914 -0.028 0.000 2.295 133 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 133 V C 2.093 178.222 176.094 0.058 0.000 1.049 133 V CA 1.443 63.609 62.300 -0.224 0.000 1.024 133 V CB -0.752 30.613 31.823 -0.764 0.000 0.648 133 V HN 0.596 nan 8.190 nan 0.000 0.447 134 W N -0.421 120.922 121.300 0.072 0.000 2.338 134 W HA -0.223 4.437 4.660 -0.000 0.000 0.304 134 W C 2.670 179.337 176.519 0.246 0.000 1.212 134 W CA 1.831 59.233 57.345 0.096 0.000 1.264 134 W CB -0.444 29.073 29.460 0.094 0.000 1.142 134 W HN 0.388 nan 8.180 nan 0.000 0.512 135 H N -1.250 118.111 119.070 0.485 0.000 2.321 135 H HA -0.250 4.306 4.556 -0.000 0.000 0.300 135 H C 1.960 177.541 175.328 0.422 0.000 1.087 135 H CA 2.205 58.509 56.048 0.428 0.000 1.319 135 H CB -0.856 29.140 29.762 0.390 0.000 1.379 135 H HN 0.091 nan 8.280 nan 0.000 0.501 136 F N 1.287 121.363 119.950 0.210 0.000 2.161 136 F HA -0.120 4.407 4.527 -0.000 0.000 0.300 136 F C 2.758 178.646 175.800 0.148 0.000 1.089 136 F CA 1.737 59.818 58.000 0.134 0.000 1.282 136 F CB -0.373 38.786 39.000 0.265 0.000 1.010 136 F HN 0.117 nan 8.300 nan 0.000 0.485 137 R N 0.207 120.851 120.500 0.240 0.000 2.081 137 R HA -0.140 4.199 4.340 -0.000 0.000 0.235 137 R C 2.436 178.898 176.300 0.269 0.000 1.131 137 R CA 1.537 57.749 56.100 0.186 0.000 0.960 137 R CB -0.250 30.119 30.300 0.115 0.000 0.856 137 R HN 0.216 nan 8.270 nan 0.000 0.436 138 R N -0.246 120.438 120.500 0.306 0.000 2.115 138 R HA -0.064 4.276 4.340 -0.000 0.000 0.230 138 R C 2.201 178.649 176.300 0.245 0.000 1.111 138 R CA 1.313 57.624 56.100 0.352 0.000 0.976 138 R CB -0.123 30.339 30.300 0.269 0.000 0.870 138 R HN 0.131 nan 8.270 nan 0.000 0.445 139 V N 1.349 121.250 119.914 -0.021 0.000 2.515 139 V HA -0.208 3.912 4.120 -0.000 0.000 0.250 139 V C 2.184 178.182 176.094 -0.160 0.000 1.058 139 V CA 1.520 63.744 62.300 -0.127 0.000 1.064 139 V CB -0.303 31.363 31.823 -0.262 0.000 0.675 139 V HN 0.300 nan 8.190 nan 0.000 0.461 140 L N -1.067 120.042 121.223 -0.189 0.000 2.131 140 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 140 L C 2.347 179.152 176.870 -0.109 0.000 1.087 140 L CA 1.086 55.833 54.840 -0.154 0.000 0.767 140 L CB -0.432 41.612 42.059 -0.024 0.000 0.917 140 L HN 0.286 nan 8.230 nan 0.000 0.441 141 L N -0.055 121.195 121.223 0.046 0.000 2.079 141 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 141 L C 2.700 179.507 176.870 -0.105 0.000 1.081 141 L CA 1.465 56.313 54.840 0.014 0.000 0.752 141 L CB -0.404 41.859 42.059 0.339 0.000 0.896 141 L HN 0.252 nan 8.230 nan 0.000 0.433 142 K N -0.485 119.845 120.400 -0.116 0.000 1.991 142 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 142 K C 2.320 178.804 176.600 -0.194 0.000 1.045 142 K CA 1.488 57.625 56.287 -0.251 0.000 0.937 142 K CB 0.032 32.375 32.500 -0.262 0.000 0.720 142 K HN 0.100 nan 8.250 nan 0.000 0.438 143 S N 1.560 117.166 115.700 -0.157 0.000 2.359 143 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 143 S C 1.774 176.282 174.600 -0.152 0.000 1.038 143 S CA 1.501 59.617 58.200 -0.140 0.000 1.051 143 S CB -0.352 62.770 63.200 -0.130 0.000 0.944 143 S HN 0.280 nan 8.310 nan 0.000 0.433 144 L N 1.098 122.208 121.223 -0.188 0.000 2.622 144 L HA 0.046 4.386 4.340 -0.000 0.000 0.233 144 L C 0.390 177.135 176.870 -0.208 0.000 1.156 144 L CA 0.354 55.067 54.840 -0.211 0.000 0.866 144 L CB -0.801 41.077 42.059 -0.302 0.000 0.980 144 L HN 0.386 nan 8.230 nan 0.000 0.448 145 Q N 0.267 119.950 119.800 -0.196 0.000 2.451 145 Q HA -0.167 4.173 4.340 -0.000 0.000 0.305 145 Q C -0.341 175.558 176.000 -0.169 0.000 1.345 145 Q CA 0.482 56.181 55.803 -0.174 0.000 0.854 145 Q CB -1.031 27.625 28.738 -0.138 0.000 1.162 145 Q HN 0.367 nan 8.270 nan 0.000 0.440 146 K N 1.159 121.429 120.400 -0.218 0.000 2.380 146 K HA 0.050 4.370 4.320 -0.000 0.000 0.267 146 K C 0.103 176.647 176.600 -0.093 0.000 0.990 146 K CA -0.126 56.030 56.287 -0.218 0.000 0.946 146 K CB 0.347 32.615 32.500 -0.386 0.000 0.937 146 K HN 0.204 nan 8.250 nan 0.000 0.491 147 D N 1.914 122.287 120.400 -0.047 0.000 2.382 147 D HA -0.004 4.635 4.640 -0.000 0.000 0.259 147 D C 1.012 177.342 176.300 0.050 0.000 1.224 147 D CA -0.015 53.998 54.000 0.022 0.000 0.894 147 D CB 0.316 41.147 40.800 0.052 0.000 1.127 147 D HN 0.353 nan 8.370 nan 0.000 0.487 148 L N 3.526 124.764 121.223 0.026 0.000 2.201 148 L HA -0.140 4.200 4.340 -0.000 0.000 0.212 148 L C 1.843 178.675 176.870 -0.062 0.000 1.105 148 L CA 0.626 55.467 54.840 0.001 0.000 0.775 148 L CB -0.518 41.529 42.059 -0.020 0.000 0.913 148 L HN 0.658 nan 8.230 nan 0.000 0.440 149 H N -0.530 118.574 119.070 0.057 0.000 2.495 149 H HA -0.117 4.439 4.556 -0.000 0.000 0.287 149 H C 2.033 177.393 175.328 0.053 0.000 1.033 149 H CA 1.054 57.126 56.048 0.040 0.000 1.307 149 H CB 0.342 30.118 29.762 0.023 0.000 1.401 149 H HN 0.320 nan 8.280 nan 0.000 0.555 150 E N 1.229 121.528 120.200 0.164 0.000 2.028 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 150 E C 2.225 178.929 176.600 0.174 0.000 0.984 150 E CA 0.977 57.465 56.400 0.146 0.000 0.800 150 E CB 0.087 29.860 29.700 0.123 0.000 0.758 150 E HN 0.246 nan 8.360 nan 0.000 0.448 151 E N -0.544 119.772 120.200 0.193 0.000 2.160 151 E HA -0.164 4.186 4.350 -0.000 0.000 0.195 151 E C 1.814 178.545 176.600 0.218 0.000 0.991 151 E CA 1.147 57.719 56.400 0.286 0.000 0.810 151 E CB -0.125 29.759 29.700 0.307 0.000 0.742 151 E HN 0.203 nan 8.360 nan 0.000 0.466 152 M N 0.537 120.189 119.600 0.086 0.000 2.159 152 M HA -0.128 4.352 4.480 -0.000 0.000 0.263 152 M C 1.560 177.841 176.300 -0.032 0.000 1.063 152 M CA 1.234 56.521 55.300 -0.022 0.000 1.110 152 M CB -0.939 31.634 32.600 -0.045 0.000 1.374 152 M HN 0.170 nan 8.290 nan 0.000 0.411 153 N N -0.503 118.229 118.700 0.052 0.000 2.188 153 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 153 N C 1.667 177.227 175.510 0.083 0.000 1.018 153 N CA 1.085 54.164 53.050 0.049 0.000 0.858 153 N CB -0.661 37.878 38.487 0.087 0.000 0.989 153 N HN 0.398 nan 8.380 nan 0.000 0.426 154 Y N 1.594 121.907 120.300 0.023 0.000 2.089 154 Y HA -0.115 4.435 4.550 -0.000 0.000 0.282 154 Y C 2.273 178.182 175.900 0.015 0.000 1.139 154 Y CA 1.031 59.153 58.100 0.037 0.000 1.123 154 Y CB -0.724 37.784 38.460 0.080 0.000 0.980 154 Y HN -0.101 nan 8.280 nan 0.000 0.493 155 I N 0.251 120.715 120.570 -0.177 0.000 2.454 155 I HA -0.260 3.910 4.170 -0.000 0.000 0.254 155 I C 2.136 178.005 176.117 -0.414 0.000 1.156 155 I CA 2.012 63.107 61.300 -0.341 0.000 1.433 155 I CB -0.820 37.083 38.000 -0.162 0.000 1.082 155 I HN 0.342 nan 8.210 nan 0.000 0.432 156 T N 0.419 114.751 114.554 -0.369 0.000 2.777 156 T HA -0.101 4.249 4.350 -0.000 0.000 0.266 156 T C 1.968 176.591 174.700 -0.128 0.000 1.040 156 T CA 1.323 63.178 62.100 -0.408 0.000 1.141 156 T CB -0.455 68.226 68.868 -0.312 0.000 0.868 156 T HN 0.482 nan 8.240 nan 0.000 0.444 157 A N 1.775 124.521 122.820 -0.123 0.000 1.855 157 A HA -0.018 4.302 4.320 -0.000 0.000 0.215 157 A C 2.223 179.738 177.584 -0.116 0.000 1.191 157 A CA 1.014 53.011 52.037 -0.067 0.000 0.613 157 A CB -0.644 18.340 19.000 -0.026 0.000 0.829 157 A HN 0.358 nan 8.150 nan 0.000 0.442 158 I N 0.313 120.734 120.570 -0.248 0.000 2.118 158 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 158 I C 2.481 178.494 176.117 -0.173 0.000 1.070 158 I CA 1.516 62.677 61.300 -0.232 0.000 1.327 158 I CB -1.351 36.442 38.000 -0.344 0.000 1.034 158 I HN 0.310 nan 8.210 nan 0.000 0.405 159 I N 0.451 120.875 120.570 -0.243 0.000 2.264 159 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 159 I C 2.547 178.605 176.117 -0.099 0.000 1.111 159 I CA 1.138 62.278 61.300 -0.265 0.000 1.382 159 I CB -0.382 37.355 38.000 -0.437 0.000 1.060 159 I HN 0.269 nan 8.210 nan 0.000 0.418 160 E N 0.882 121.067 120.200 -0.025 0.000 2.085 160 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 160 E C 2.034 178.627 176.600 -0.012 0.000 0.994 160 E CA 1.408 57.805 56.400 -0.004 0.000 0.801 160 E CB -0.149 29.568 29.700 0.027 0.000 0.743 160 E HN 0.613 nan 8.360 nan 0.000 0.453 161 E N 0.508 120.696 120.200 -0.020 0.000 2.072 161 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 161 E C 0.860 177.462 176.600 0.003 0.000 0.982 161 E CA 0.674 57.070 56.400 -0.006 0.000 0.803 161 E CB 0.106 29.801 29.700 -0.007 0.000 0.755 161 E HN 0.253 nan 8.360 nan 0.000 0.453 162 Q N -0.032 119.764 119.800 -0.007 0.000 3.090 162 Q HA 0.223 4.563 4.340 -0.000 0.000 0.241 162 Q C -2.513 173.494 176.000 0.011 0.000 0.958 162 Q CA -1.606 54.205 55.803 0.013 0.000 0.715 162 Q CB 1.362 30.114 28.738 0.023 0.000 1.298 162 Q HN -0.006 nan 8.270 nan 0.000 0.468 163 P HA -0.047 nan 4.420 nan 0.000 0.241 163 P C -0.153 177.310 177.300 0.271 0.000 1.191 163 P CA 0.440 63.656 63.100 0.195 0.000 0.771 163 P CB 0.335 32.162 31.700 0.212 0.000 0.929 164 K N 1.231 121.704 120.400 0.122 0.000 2.403 164 K HA 0.222 4.542 4.320 -0.000 0.000 0.235 164 K C 0.006 176.565 176.600 -0.068 0.000 1.142 164 K CA -0.239 56.089 56.287 0.068 0.000 1.114 164 K CB -0.050 32.517 32.500 0.112 0.000 1.777 164 K HN 0.000 nan 8.250 nan 0.000 0.424 165 N N 0.743 119.295 118.700 -0.248 0.000 2.371 165 N HA 0.093 4.833 4.740 -0.000 0.000 0.280 165 N C -0.279 175.062 175.510 -0.282 0.000 1.084 165 N CA -0.391 52.565 53.050 -0.156 0.000 0.892 165 N CB 0.889 39.362 38.487 -0.023 0.000 1.653 165 N HN 0.100 nan 8.380 nan 0.000 0.480 166 Y N 1.811 122.030 120.300 -0.136 0.000 2.286 166 Y HA -0.062 4.488 4.550 -0.000 0.000 0.293 166 Y C 1.997 177.890 175.900 -0.012 0.000 1.124 166 Y CA 1.164 59.241 58.100 -0.039 0.000 1.178 166 Y CB 0.350 38.836 38.460 0.044 0.000 1.010 166 Y HN 0.570 nan 8.280 nan 0.000 0.536 167 Q N -0.078 119.779 119.800 0.096 0.000 2.050 167 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 167 Q C 2.560 178.259 176.000 -0.503 0.000 0.980 167 Q CA 2.095 57.816 55.803 -0.136 0.000 0.840 167 Q CB -0.974 27.684 28.738 -0.133 0.000 0.898 167 Q HN 0.527 nan 8.270 nan 0.000 0.424 168 V N -2.801 116.795 119.914 -0.531 0.000 2.343 168 V HA -0.210 3.910 4.120 -0.000 0.000 0.247 168 V C 1.673 177.466 176.094 -0.502 0.000 1.051 168 V CA 1.670 63.542 62.300 -0.713 0.000 1.036 168 V CB -1.134 30.376 31.823 -0.523 0.000 0.654 168 V HN 0.384 nan 8.190 nan 0.000 0.451 169 W N 0.011 121.155 121.300 -0.261 0.000 2.402 169 W HA -0.024 4.636 4.660 -0.000 0.000 0.286 169 W C 2.736 179.180 176.519 -0.126 0.000 1.221 169 W CA 1.621 58.854 57.345 -0.186 0.000 1.257 169 W CB -0.485 28.925 29.460 -0.085 0.000 1.120 169 W HN 0.410 nan 8.180 nan 0.000 0.551 170 H N -1.487 117.596 119.070 0.021 0.000 2.363 170 H HA -0.197 4.359 4.556 -0.000 0.000 0.301 170 H C 2.013 177.247 175.328 -0.157 0.000 1.074 170 H CA 2.013 58.030 56.048 -0.051 0.000 1.354 170 H CB -0.173 29.569 29.762 -0.034 0.000 1.397 170 H HN 0.201 nan 8.280 nan 0.000 0.516 171 H N 0.824 119.617 119.070 -0.462 0.000 2.387 171 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 171 H C 2.705 177.764 175.328 -0.448 0.000 1.090 171 H CA 1.929 57.662 56.048 -0.525 0.000 1.332 171 H CB -0.070 29.282 29.762 -0.684 0.000 1.386 171 H HN 0.210 nan 8.280 nan 0.000 0.516 172 R N 0.221 120.513 120.500 -0.346 0.000 2.075 172 R HA -0.114 4.226 4.340 -0.000 0.000 0.232 172 R C 2.556 178.741 176.300 -0.191 0.000 1.126 172 R CA 1.441 57.355 56.100 -0.310 0.000 0.963 172 R CB -0.163 29.909 30.300 -0.380 0.000 0.858 172 R HN 0.306 nan 8.270 nan 0.000 0.435 173 R N 0.199 120.613 120.500 -0.143 0.000 2.081 173 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 173 R C 1.972 178.032 176.300 -0.400 0.000 1.131 173 R CA 1.782 57.742 56.100 -0.233 0.000 0.960 173 R CB -0.252 29.763 30.300 -0.475 0.000 0.856 173 R HN 0.148 nan 8.270 nan 0.000 0.436 174 V N 1.632 121.167 119.914 -0.630 0.000 2.332 174 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 174 V C 2.422 178.020 176.094 -0.827 0.000 1.055 174 V CA 1.756 63.565 62.300 -0.819 0.000 1.038 174 V CB -0.432 30.747 31.823 -1.074 0.000 0.651 174 V HN 0.341 nan 8.190 nan 0.000 0.450 175 L N -0.503 120.340 121.223 -0.635 0.000 2.017 175 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 175 L C 2.507 179.329 176.870 -0.079 0.000 1.073 175 L CA 1.243 55.878 54.840 -0.341 0.000 0.745 175 L CB -0.778 41.109 42.059 -0.288 0.000 0.894 175 L HN 0.189 nan 8.230 nan 0.000 0.432 176 V N -0.066 119.841 119.914 -0.012 0.000 2.392 176 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 176 V C 2.376 178.653 176.094 0.306 0.000 1.059 176 V CA 1.810 64.204 62.300 0.157 0.000 1.051 176 V CB -0.517 31.501 31.823 0.324 0.000 0.658 176 V HN 0.457 nan 8.190 nan 0.000 0.455 177 E N -1.150 119.234 120.200 0.307 0.000 2.072 177 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 177 E C 2.125 178.949 176.600 0.373 0.000 0.985 177 E CA 1.457 58.083 56.400 0.377 0.000 0.801 177 E CB -0.174 29.671 29.700 0.240 0.000 0.750 177 E HN 0.643 nan 8.360 nan 0.000 0.452 178 W N 0.749 122.096 121.300 0.077 0.000 2.358 178 W HA -0.086 4.573 4.660 -0.000 0.000 0.303 178 W C 1.929 178.463 176.519 0.024 0.000 1.208 178 W CA 0.771 58.133 57.345 0.028 0.000 1.274 178 W CB -0.742 28.702 29.460 -0.026 0.000 1.138 178 W HN 0.104 nan 8.180 nan 0.000 0.515 179 L N 0.013 121.383 121.223 0.244 0.000 2.418 179 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 179 L C 1.080 178.029 176.870 0.132 0.000 1.125 179 L CA 0.308 55.215 54.840 0.110 0.000 0.835 179 L CB -0.440 41.605 42.059 -0.024 0.000 0.953 179 L HN -0.159 nan 8.230 nan 0.000 0.454 180 R N 0.559 121.190 120.500 0.218 0.000 3.741 180 R HA -0.216 4.124 4.340 -0.000 0.000 0.292 180 R C -0.269 176.088 176.300 0.094 0.000 1.176 180 R CA 0.811 57.092 56.100 0.300 0.000 0.794 180 R CB -2.446 28.012 30.300 0.264 0.000 1.213 180 R HN 0.380 nan 8.270 nan 0.000 0.494 181 D N 0.149 120.517 120.400 -0.053 0.000 2.453 181 D HA 0.292 4.932 4.640 -0.000 0.000 0.238 181 D C -1.455 174.645 176.300 -0.332 0.000 1.088 181 D CA -2.086 51.820 54.000 -0.156 0.000 0.854 181 D CB 1.199 41.997 40.800 -0.003 0.000 1.076 181 D HN -0.032 nan 8.370 nan 0.000 0.533 182 P HA 0.040 nan 4.420 nan 0.000 0.275 182 P C 0.941 178.074 177.300 -0.279 0.000 1.310 182 P CA 0.008 62.750 63.100 -0.597 0.000 0.904 182 P CB 0.333 31.349 31.700 -1.139 0.000 1.381 183 S N 0.714 116.299 115.700 -0.191 0.000 2.407 183 S HA -0.254 4.216 4.470 -0.000 0.000 0.235 183 S C 1.889 176.454 174.600 -0.058 0.000 1.036 183 S CA 1.327 59.466 58.200 -0.102 0.000 1.013 183 S CB -1.142 62.021 63.200 -0.061 0.000 0.820 183 S HN 0.288 nan 8.310 nan 0.000 0.476 184 Q N -0.109 119.669 119.800 -0.038 0.000 2.396 184 Q HA 0.106 4.446 4.340 -0.000 0.000 0.209 184 Q C 1.830 177.866 176.000 0.060 0.000 0.906 184 Q CA 0.244 56.051 55.803 0.007 0.000 0.927 184 Q CB 0.089 28.829 28.738 0.004 0.000 1.069 184 Q HN 0.506 nan 8.270 nan 0.000 0.523 185 E N 1.417 121.649 120.200 0.053 0.000 2.033 185 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 185 E C 2.023 178.706 176.600 0.139 0.000 1.011 185 E CA 1.123 57.620 56.400 0.162 0.000 0.815 185 E CB -0.432 29.354 29.700 0.143 0.000 0.755 185 E HN 0.361 nan 8.360 nan 0.000 0.451 186 L N 0.629 121.856 121.223 0.006 0.000 2.127 186 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 186 L C 2.613 179.418 176.870 -0.108 0.000 1.089 186 L CA 1.351 56.136 54.840 -0.093 0.000 0.757 186 L CB -0.425 41.540 42.059 -0.157 0.000 0.899 186 L HN 0.219 nan 8.230 nan 0.000 0.434 187 E N 0.168 120.350 120.200 -0.029 0.000 2.051 187 E HA -0.225 4.125 4.350 -0.000 0.000 0.189 187 E C 2.157 178.770 176.600 0.020 0.000 0.979 187 E CA 0.831 57.220 56.400 -0.019 0.000 0.803 187 E CB -0.073 29.634 29.700 0.011 0.000 0.761 187 E HN 0.336 nan 8.360 nan 0.000 0.451 188 F N 1.534 121.462 119.950 -0.036 0.000 2.095 188 F HA -0.174 4.353 4.527 -0.000 0.000 0.298 188 F C 1.877 177.677 175.800 0.000 0.000 1.104 188 F CA 1.573 59.559 58.000 -0.025 0.000 1.232 188 F CB -0.245 38.736 39.000 -0.031 0.000 0.987 188 F HN 0.001 nan 8.300 nan 0.000 0.475 189 I N 0.558 121.065 120.570 -0.104 0.000 2.179 189 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 189 I C 2.736 178.690 176.117 -0.270 0.000 1.088 189 I CA 1.260 62.454 61.300 -0.176 0.000 1.357 189 I CB -1.087 36.911 38.000 -0.002 0.000 1.051 189 I HN 0.256 nan 8.210 nan 0.000 0.409 190 A N 0.339 123.024 122.820 -0.226 0.000 1.978 190 A HA -0.318 4.001 4.320 -0.000 0.000 0.220 190 A C 1.961 179.477 177.584 -0.114 0.000 1.170 190 A CA 2.462 54.407 52.037 -0.152 0.000 0.636 190 A CB -0.725 18.178 19.000 -0.162 0.000 0.810 190 A HN 0.501 nan 8.150 nan 0.000 0.448 191 D N -0.551 119.742 120.400 -0.178 0.000 2.123 191 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 191 D C 1.775 177.958 176.300 -0.196 0.000 0.976 191 D CA 1.046 54.950 54.000 -0.160 0.000 0.831 191 D CB -0.089 40.617 40.800 -0.157 0.000 0.974 191 D HN 0.264 nan 8.370 nan 0.000 0.469 192 I N 0.724 121.097 120.570 -0.328 0.000 2.179 192 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 192 I C 2.357 178.388 176.117 -0.143 0.000 1.088 192 I CA 0.935 62.090 61.300 -0.242 0.000 1.357 192 I CB -1.075 36.773 38.000 -0.253 0.000 1.051 192 I HN 0.231 nan 8.210 nan 0.000 0.409 193 L N 0.473 121.583 121.223 -0.188 0.000 2.353 193 L HA -0.199 4.141 4.340 -0.000 0.000 0.220 193 L C 2.047 178.878 176.870 -0.063 0.000 1.133 193 L CA 0.978 55.715 54.840 -0.170 0.000 0.798 193 L CB -0.717 41.158 42.059 -0.308 0.000 0.922 193 L HN 0.332 nan 8.230 nan 0.000 0.445 194 N N -0.126 118.540 118.700 -0.056 0.000 2.396 194 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 194 N C 1.799 177.301 175.510 -0.014 0.000 1.028 194 N CA 0.911 53.949 53.050 -0.021 0.000 0.893 194 N CB 0.214 38.690 38.487 -0.020 0.000 0.967 194 N HN 0.354 nan 8.380 nan 0.000 0.440 195 Q N -1.437 118.348 119.800 -0.024 0.000 2.339 195 Q HA 0.095 4.435 4.340 -0.000 0.000 0.205 195 Q C -0.546 175.462 176.000 0.014 0.000 0.925 195 Q CA 0.575 56.375 55.803 -0.006 0.000 0.898 195 Q CB 0.636 29.366 28.738 -0.013 0.000 1.013 195 Q HN 0.177 nan 8.270 nan 0.000 0.504 196 D N -0.874 119.535 120.400 0.015 0.000 2.328 196 D HA 0.248 4.888 4.640 -0.000 0.000 0.243 196 D C -0.318 176.018 176.300 0.059 0.000 1.324 196 D CA -0.236 53.791 54.000 0.046 0.000 0.966 196 D CB 0.977 41.812 40.800 0.058 0.000 1.324 196 D HN 0.063 nan 8.370 nan 0.000 0.549 197 A N 3.332 126.205 122.820 0.088 0.000 2.272 197 A HA -0.102 4.218 4.320 -0.000 0.000 0.213 197 A C 1.344 179.145 177.584 0.362 0.000 1.183 197 A CA 1.055 53.190 52.037 0.162 0.000 0.719 197 A CB -0.013 19.069 19.000 0.138 0.000 0.771 197 A HN 0.471 nan 8.150 nan 0.000 0.484 198 K N -0.488 120.082 120.400 0.283 0.000 2.483 198 K HA 0.088 4.408 4.320 -0.000 0.000 0.206 198 K C 0.069 176.853 176.600 0.306 0.000 1.086 198 K CA -0.424 56.071 56.287 0.346 0.000 1.052 198 K CB 0.293 32.906 32.500 0.188 0.000 0.904 198 K HN 0.314 nan 8.250 nan 0.000 0.557 199 N N 1.581 120.396 118.700 0.192 0.000 2.386 199 N HA -0.137 4.603 4.740 -0.000 0.000 0.273 199 N C 0.553 176.123 175.510 0.099 0.000 1.331 199 N CA 0.528 53.645 53.050 0.113 0.000 0.891 199 N CB 0.248 38.758 38.487 0.039 0.000 1.139 199 N HN 0.188 nan 8.380 nan 0.000 0.487 200 Y N 5.075 125.334 120.300 -0.069 0.000 2.081 200 Y HA -0.294 4.256 4.550 -0.000 0.000 0.280 200 Y C 2.186 177.877 175.900 -0.348 0.000 1.163 200 Y CA 1.892 59.877 58.100 -0.192 0.000 1.135 200 Y CB -0.078 38.164 38.460 -0.364 0.000 0.970 200 Y HN 0.716 nan 8.280 nan 0.000 0.498 201 H N -1.019 117.928 119.070 -0.205 0.000 2.387 201 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 201 H C 2.326 176.999 175.328 -1.091 0.000 1.099 201 H CA 1.171 56.835 56.048 -0.641 0.000 1.315 201 H CB -0.795 28.380 29.762 -0.978 0.000 1.380 201 H HN 0.510 nan 8.280 nan 0.000 0.513 202 A N 1.132 123.386 122.820 -0.944 0.000 1.865 202 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 202 A C 2.329 179.589 177.584 -0.539 0.000 1.191 202 A CA 1.497 52.957 52.037 -0.961 0.000 0.623 202 A CB -1.269 17.400 19.000 -0.552 0.000 0.826 202 A HN 0.452 nan 8.150 nan 0.000 0.444 203 W N -0.368 120.722 121.300 -0.348 0.000 2.363 203 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 203 W C 2.694 179.024 176.519 -0.315 0.000 1.212 203 W CA 1.472 58.643 57.345 -0.290 0.000 1.260 203 W CB -0.189 29.069 29.460 -0.337 0.000 1.131 203 W HN 0.529 nan 8.180 nan 0.000 0.530 204 Q N -0.366 119.346 119.800 -0.147 0.000 2.050 204 Q HA -0.304 4.036 4.340 -0.000 0.000 0.202 204 Q C 2.110 178.124 176.000 0.023 0.000 0.980 204 Q CA 2.097 57.833 55.803 -0.111 0.000 0.840 204 Q CB -0.454 28.229 28.738 -0.091 0.000 0.898 204 Q HN 0.419 nan 8.270 nan 0.000 0.424 205 H N 0.027 119.041 119.070 -0.094 0.000 2.387 205 H HA -0.095 4.461 4.556 -0.000 0.000 0.299 205 H C 2.154 177.611 175.328 0.214 0.000 1.090 205 H CA 2.025 58.148 56.048 0.124 0.000 1.332 205 H CB 0.091 29.921 29.762 0.114 0.000 1.386 205 H HN 0.143 nan 8.280 nan 0.000 0.516 206 R N 0.098 120.669 120.500 0.118 0.000 2.073 206 R HA -0.149 4.191 4.340 -0.000 0.000 0.234 206 R C 2.349 178.641 176.300 -0.014 0.000 1.134 206 R CA 1.961 58.088 56.100 0.045 0.000 0.952 206 R CB -0.047 30.242 30.300 -0.018 0.000 0.850 206 R HN 0.519 nan 8.270 nan 0.000 0.433 207 Q N -0.911 118.837 119.800 -0.087 0.000 2.124 207 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 207 Q C 1.751 177.743 176.000 -0.014 0.000 0.977 207 Q CA 1.768 57.398 55.803 -0.287 0.000 0.850 207 Q CB -0.288 28.018 28.738 -0.720 0.000 0.901 207 Q HN 0.486 nan 8.270 nan 0.000 0.429 208 W N 0.696 121.932 121.300 -0.107 0.000 2.354 208 W HA -0.216 4.444 4.660 -0.000 0.000 0.315 208 W C 2.070 178.552 176.519 -0.061 0.000 1.206 208 W CA 1.417 58.723 57.345 -0.066 0.000 1.290 208 W CB -0.705 28.697 29.460 -0.096 0.000 1.152 208 W HN -0.079 nan 8.180 nan 0.000 0.489 209 V N 1.478 121.153 119.914 -0.397 0.000 2.343 209 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 209 V C 2.227 178.111 176.094 -0.349 0.000 1.051 209 V CA 2.461 64.441 62.300 -0.534 0.000 1.036 209 V CB -0.643 31.060 31.823 -0.200 0.000 0.654 209 V HN 0.295 nan 8.190 nan 0.000 0.451 210 I N -0.401 119.980 120.570 -0.314 0.000 2.179 210 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 210 I C 2.542 178.228 176.117 -0.719 0.000 1.088 210 I CA 2.173 63.176 61.300 -0.494 0.000 1.357 210 I CB -0.377 37.343 38.000 -0.467 0.000 1.051 210 I HN 0.412 nan 8.210 nan 0.000 0.409 211 Q N 1.097 120.619 119.800 -0.463 0.000 2.016 211 Q HA -0.279 4.061 4.340 -0.000 0.000 0.200 211 Q C 2.052 177.903 176.000 -0.249 0.000 0.978 211 Q CA 1.949 57.629 55.803 -0.205 0.000 0.833 211 Q CB -0.067 28.738 28.738 0.111 0.000 0.895 211 Q HN 0.301 nan 8.270 nan 0.000 0.427 212 E N -0.626 119.260 120.200 -0.523 0.000 2.110 212 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 212 E C 0.459 176.567 176.600 -0.820 0.000 0.988 212 E CA 1.301 57.249 56.400 -0.753 0.000 0.804 212 E CB -0.083 28.823 29.700 -1.323 0.000 0.745 212 E HN 0.485 nan 8.360 nan 0.000 0.458 213 F N 0.162 119.888 119.950 -0.373 0.000 2.668 213 F HA 0.359 4.886 4.527 -0.000 0.000 0.301 213 F C 0.099 175.781 175.800 -0.198 0.000 1.106 213 F CA -0.348 57.503 58.000 -0.249 0.000 1.289 213 F CB 0.255 39.097 39.000 -0.264 0.000 1.006 213 F HN -0.194 nan 8.300 nan 0.000 0.535 214 K N 0.665 121.000 120.400 -0.107 0.000 3.035 214 K HA -0.220 4.100 4.320 -0.000 0.000 0.262 214 K C -0.144 176.359 176.600 -0.161 0.000 1.024 214 K CA 0.353 56.614 56.287 -0.045 0.000 0.748 214 K CB -1.974 30.625 32.500 0.164 0.000 1.247 214 K HN 0.411 nan 8.250 nan 0.000 0.482 215 L N 0.169 121.170 121.223 -0.370 0.000 2.727 215 L HA 0.073 4.413 4.340 -0.000 0.000 0.237 215 L C 1.057 177.752 176.870 -0.292 0.000 1.370 215 L CA -0.172 54.520 54.840 -0.246 0.000 1.248 215 L CB -0.590 41.351 42.059 -0.197 0.000 1.556 215 L HN 0.294 nan 8.230 nan 0.000 0.420 216 W N -0.666 120.632 121.300 -0.004 0.000 2.576 216 W HA -0.022 4.638 4.660 -0.000 0.000 0.270 216 W C 1.827 178.338 176.519 -0.014 0.000 1.255 216 W CA -0.129 57.206 57.345 -0.016 0.000 1.314 216 W CB -0.100 29.325 29.460 -0.057 0.000 1.101 216 W HN 0.343 nan 8.180 nan 0.000 0.595 217 D N 0.493 121.005 120.400 0.187 0.000 2.170 217 D HA -0.230 4.410 4.640 -0.000 0.000 0.193 217 D C 1.386 177.730 176.300 0.075 0.000 1.004 217 D CA 1.548 55.611 54.000 0.106 0.000 0.860 217 D CB -0.429 40.410 40.800 0.066 0.000 0.931 217 D HN 0.188 nan 8.370 nan 0.000 0.448 218 N N -0.427 118.310 118.700 0.062 0.000 2.184 218 N HA -0.003 4.737 4.740 -0.000 0.000 0.206 218 N C 1.002 176.567 175.510 0.092 0.000 1.151 218 N CA 0.026 53.109 53.050 0.056 0.000 0.878 218 N CB 0.877 39.379 38.487 0.026 0.000 1.014 218 N HN 0.090 nan 8.380 nan 0.000 0.512 219 E N 1.125 121.397 120.200 0.120 0.000 2.150 219 E HA -0.051 4.299 4.350 -0.000 0.000 0.193 219 E C 1.635 178.359 176.600 0.207 0.000 0.985 219 E CA 0.563 57.078 56.400 0.192 0.000 0.814 219 E CB -0.033 29.802 29.700 0.225 0.000 0.752 219 E HN 0.130 nan 8.360 nan 0.000 0.466 220 L N 0.441 121.738 121.223 0.123 0.000 2.217 220 L HA -0.057 4.283 4.340 -0.000 0.000 0.211 220 L C 1.773 178.652 176.870 0.014 0.000 1.107 220 L CA 1.587 56.454 54.840 0.044 0.000 0.783 220 L CB -0.291 41.760 42.059 -0.014 0.000 0.919 220 L HN 0.138 nan 8.230 nan 0.000 0.442 221 Q N -2.223 117.609 119.800 0.054 0.000 2.123 221 Q HA -0.214 4.126 4.340 -0.000 0.000 0.199 221 Q C 1.984 178.032 176.000 0.081 0.000 0.966 221 Q CA 1.617 57.444 55.803 0.040 0.000 0.845 221 Q CB -0.375 28.394 28.738 0.052 0.000 0.907 221 Q HN 0.536 nan 8.270 nan 0.000 0.439 222 Y N 0.944 121.248 120.300 0.008 0.000 2.181 222 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 222 Y C 2.044 177.965 175.900 0.035 0.000 1.146 222 Y CA 0.998 59.115 58.100 0.028 0.000 1.164 222 Y CB -0.330 38.164 38.460 0.057 0.000 0.982 222 Y HN -0.146 nan 8.280 nan 0.000 0.515 223 V N 0.548 120.471 119.914 0.016 0.000 2.261 223 V HA -0.321 3.798 4.120 -0.000 0.000 0.246 223 V C 2.165 178.124 176.094 -0.224 0.000 1.047 223 V CA 2.330 64.556 62.300 -0.124 0.000 1.015 223 V CB -0.668 31.105 31.823 -0.084 0.000 0.642 223 V HN 0.386 nan 8.190 nan 0.000 0.446 224 D N -0.679 119.611 120.400 -0.182 0.000 2.149 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 224 D C 2.183 178.404 176.300 -0.131 0.000 0.990 224 D CA 1.610 55.507 54.000 -0.173 0.000 0.839 224 D CB -0.150 40.569 40.800 -0.136 0.000 0.948 224 D HN 0.427 nan 8.370 nan 0.000 0.460 225 Q N 0.736 120.461 119.800 -0.125 0.000 2.046 225 Q HA -0.045 4.294 4.340 -0.000 0.000 0.200 225 Q C 2.279 178.188 176.000 -0.153 0.000 0.975 225 Q CA 1.030 56.767 55.803 -0.109 0.000 0.836 225 Q CB -0.497 28.197 28.738 -0.075 0.000 0.896 225 Q HN 0.290 nan 8.270 nan 0.000 0.428 226 L N -0.234 120.836 121.223 -0.255 0.000 2.141 226 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 226 L C 2.252 179.024 176.870 -0.164 0.000 1.094 226 L CA 0.757 55.464 54.840 -0.221 0.000 0.763 226 L CB -0.392 41.498 42.059 -0.282 0.000 0.908 226 L HN 0.289 nan 8.230 nan 0.000 0.437 227 L N -0.494 120.603 121.223 -0.210 0.000 2.217 227 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 227 L C 2.713 179.519 176.870 -0.108 0.000 1.107 227 L CA 0.660 55.368 54.840 -0.220 0.000 0.783 227 L CB -0.375 41.470 42.059 -0.358 0.000 0.919 227 L HN 0.200 nan 8.230 nan 0.000 0.442 228 K N 0.738 121.087 120.400 -0.085 0.000 2.062 228 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 228 K C 1.805 178.385 176.600 -0.033 0.000 1.051 228 K CA 1.407 57.667 56.287 -0.044 0.000 0.941 228 K CB 0.092 32.570 32.500 -0.037 0.000 0.719 228 K HN 0.400 nan 8.250 nan 0.000 0.440 229 E N -0.012 120.162 120.200 -0.043 0.000 2.072 229 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 229 E C 0.092 176.687 176.600 -0.008 0.000 0.985 229 E CA 0.807 57.192 56.400 -0.024 0.000 0.801 229 E CB 0.146 29.827 29.700 -0.031 0.000 0.750 229 E HN 0.114 nan 8.360 nan 0.000 0.452 230 D N -0.382 120.011 120.400 -0.011 0.000 2.319 230 D HA 0.010 4.650 4.640 -0.000 0.000 0.237 230 D C -0.167 176.152 176.300 0.031 0.000 1.353 230 D CA -0.181 53.831 54.000 0.019 0.000 0.992 230 D CB 1.571 42.391 40.800 0.034 0.000 1.368 230 D HN -0.113 nan 8.370 nan 0.000 0.564 231 V N 4.563 124.512 119.914 0.058 0.000 3.241 231 V HA -0.011 4.109 4.120 -0.000 0.000 0.269 231 V C 1.571 177.855 176.094 0.317 0.000 1.151 231 V CA 1.431 63.816 62.300 0.142 0.000 1.158 231 V CB -0.319 31.580 31.823 0.126 0.000 0.764 231 V HN 0.386 nan 8.190 nan 0.000 0.508 232 R N 0.408 121.023 120.500 0.191 0.000 2.334 232 R HA 0.149 4.489 4.340 -0.000 0.000 0.216 232 R C 0.655 177.063 176.300 0.180 0.000 0.905 232 R CA -0.158 56.048 56.100 0.176 0.000 1.064 232 R CB -0.131 30.229 30.300 0.100 0.000 1.046 232 R HN 0.340 nan 8.270 nan 0.000 0.508 233 N N 1.576 120.381 118.700 0.176 0.000 2.421 233 N HA -0.051 4.689 4.740 -0.000 0.000 0.260 233 N C 0.344 175.957 175.510 0.172 0.000 1.173 233 N CA 0.201 53.322 53.050 0.118 0.000 0.960 233 N CB 0.555 39.075 38.487 0.055 0.000 1.273 233 N HN 0.037 nan 8.380 nan 0.000 0.497 234 N N 1.646 120.429 118.700 0.138 0.000 2.289 234 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 234 N C 1.108 176.607 175.510 -0.019 0.000 1.016 234 N CA 1.168 54.293 53.050 0.125 0.000 0.872 234 N CB 0.256 38.775 38.487 0.052 0.000 0.973 234 N HN 0.366 nan 8.380 nan 0.000 0.433 235 S N -1.043 114.546 115.700 -0.185 0.000 2.399 235 S HA -0.058 4.412 4.470 -0.000 0.000 0.231 235 S C 1.884 175.992 174.600 -0.821 0.000 1.022 235 S CA 0.808 58.658 58.200 -0.582 0.000 0.983 235 S CB -0.097 62.627 63.200 -0.792 0.000 0.803 235 S HN 0.180 nan 8.310 nan 0.000 0.480 236 V N -0.303 119.304 119.914 -0.512 0.000 2.379 236 V HA -0.102 4.018 4.120 -0.000 0.000 0.245 236 V C 1.804 177.706 176.094 -0.319 0.000 1.044 236 V CA 1.192 63.204 62.300 -0.480 0.000 1.036 236 V CB -0.767 30.862 31.823 -0.323 0.000 0.664 236 V HN 0.578 nan 8.190 nan 0.000 0.453 237 W N 0.651 121.829 121.300 -0.204 0.000 2.374 237 W HA -0.161 4.499 4.660 -0.000 0.000 0.288 237 W C 2.503 179.017 176.519 -0.008 0.000 1.218 237 W CA 1.619 58.875 57.345 -0.148 0.000 1.245 237 W CB -0.485 28.915 29.460 -0.099 0.000 1.126 237 W HN 0.318 nan 8.180 nan 0.000 0.545 238 N N 0.284 119.063 118.700 0.132 0.000 2.142 238 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 238 N C 1.724 177.321 175.510 0.145 0.000 1.023 238 N CA 1.726 54.845 53.050 0.115 0.000 0.852 238 N CB -0.420 38.022 38.487 -0.074 0.000 0.998 238 N HN 0.022 nan 8.380 nan 0.000 0.424 239 Q N 0.721 120.479 119.800 -0.071 0.000 2.124 239 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 239 Q C 2.099 178.263 176.000 0.273 0.000 0.977 239 Q CA 1.365 57.217 55.803 0.082 0.000 0.850 239 Q CB -0.237 28.449 28.738 -0.086 0.000 0.901 239 Q HN 0.352 nan 8.270 nan 0.000 0.429 240 R N -1.292 119.299 120.500 0.152 0.000 2.083 240 R HA -0.219 4.121 4.340 -0.000 0.000 0.237 240 R C 2.085 178.603 176.300 0.363 0.000 1.137 240 R CA 1.709 57.898 56.100 0.148 0.000 0.951 240 R CB -0.527 29.730 30.300 -0.071 0.000 0.851 240 R HN 0.445 nan 8.270 nan 0.000 0.434 241 Y N 0.175 120.759 120.300 0.473 0.000 2.181 241 Y HA -0.280 4.269 4.550 -0.000 0.000 0.288 241 Y C 1.965 178.115 175.900 0.417 0.000 1.146 241 Y CA 2.039 60.462 58.100 0.538 0.000 1.164 241 Y CB -0.464 38.251 38.460 0.425 0.000 0.982 241 Y HN 0.156 nan 8.280 nan 0.000 0.515 242 F N -0.180 120.011 119.950 0.402 0.000 2.069 242 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 242 F C 2.066 178.026 175.800 0.266 0.000 1.113 242 F CA 2.055 60.252 58.000 0.328 0.000 1.214 242 F CB -0.976 38.197 39.000 0.288 0.000 0.978 242 F HN -0.100 nan 8.300 nan 0.000 0.474 243 V N 1.185 121.219 119.914 0.200 0.000 2.237 243 V HA -0.327 3.793 4.120 -0.000 0.000 0.245 243 V C 2.501 178.499 176.094 -0.159 0.000 1.046 243 V CA 2.336 64.680 62.300 0.073 0.000 1.007 243 V CB -0.717 31.230 31.823 0.206 0.000 0.638 243 V HN 0.413 nan 8.190 nan 0.000 0.445 244 I N 1.160 121.634 120.570 -0.161 0.000 2.163 244 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 244 I C 2.700 178.535 176.117 -0.470 0.000 1.085 244 I CA 1.963 63.035 61.300 -0.380 0.000 1.347 244 I CB -0.617 37.055 38.000 -0.546 0.000 1.044 244 I HN 0.494 nan 8.210 nan 0.000 0.408 245 S N 0.580 116.069 115.700 -0.352 0.000 2.399 245 S HA -0.173 4.297 4.470 -0.000 0.000 0.231 245 S C 1.500 175.924 174.600 -0.293 0.000 1.022 245 S CA 1.608 59.665 58.200 -0.237 0.000 0.983 245 S CB -0.767 62.350 63.200 -0.138 0.000 0.803 245 S HN 0.480 nan 8.310 nan 0.000 0.480 246 N N 1.034 119.461 118.700 -0.455 0.000 2.398 246 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 246 N C 1.385 176.346 175.510 -0.914 0.000 1.122 246 N CA 0.980 53.597 53.050 -0.722 0.000 0.866 246 N CB 0.357 38.180 38.487 -1.107 0.000 0.970 246 N HN 0.775 nan 8.380 nan 0.000 0.462 247 T N -3.845 110.312 114.554 -0.662 0.000 3.556 247 T HA 0.007 4.357 4.350 -0.000 0.000 0.204 247 T C 2.009 176.489 174.700 -0.367 0.000 0.896 247 T CA 0.764 62.532 62.100 -0.553 0.000 1.380 247 T CB -0.887 67.730 68.868 -0.419 0.000 1.584 247 T HN 0.038 nan 8.240 nan 0.000 0.411 248 T N -0.556 113.810 114.554 -0.314 0.000 3.023 248 T HA 0.441 4.791 4.350 -0.000 0.000 0.266 248 T C 1.447 176.000 174.700 -0.246 0.000 1.093 248 T CA 0.715 62.665 62.100 -0.250 0.000 1.129 248 T CB -1.194 67.535 68.868 -0.233 0.000 0.899 248 T HN 1.577 nan 8.240 nan 0.000 0.491 249 G N 0.478 109.091 108.800 -0.312 0.000 2.828 249 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.463 249 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.463 249 G C -0.244 174.478 174.900 -0.297 0.000 1.394 249 G CA -0.140 44.821 45.100 -0.232 0.000 0.862 249 G HN 0.355 nan 8.290 nan 0.000 0.540 250 Y N 0.284 120.516 120.300 -0.113 0.000 2.467 250 Y HA 0.225 4.775 4.550 -0.000 0.000 0.250 250 Y C 2.431 178.317 175.900 -0.024 0.000 1.155 250 Y CA 0.235 58.290 58.100 -0.074 0.000 1.249 250 Y CB 0.474 38.886 38.460 -0.080 0.000 1.146 250 Y HN 0.453 nan 8.280 nan 0.000 0.524 251 N N 0.246 119.000 118.700 0.091 0.000 2.331 251 N HA -0.114 4.626 4.740 -0.000 0.000 0.180 251 N C 0.115 175.650 175.510 0.041 0.000 1.019 251 N CA 0.846 53.936 53.050 0.067 0.000 0.881 251 N CB -0.131 38.379 38.487 0.038 0.000 0.972 251 N HN 0.268 nan 8.380 nan 0.000 0.435 252 D N 1.279 121.683 120.400 0.006 0.000 2.342 252 D HA 0.036 4.676 4.640 -0.000 0.000 0.260 252 D C 0.978 177.288 176.300 0.016 0.000 1.278 252 D CA 0.007 54.002 54.000 -0.008 0.000 0.910 252 D CB 0.418 41.189 40.800 -0.047 0.000 1.079 252 D HN 0.044 nan 8.370 nan 0.000 0.496 253 R N 3.094 123.614 120.500 0.034 0.000 2.170 253 R HA -0.190 4.150 4.340 -0.000 0.000 0.242 253 R C 1.840 178.167 176.300 0.044 0.000 1.145 253 R CA 1.439 57.573 56.100 0.057 0.000 0.984 253 R CB -0.196 30.137 30.300 0.054 0.000 0.869 253 R HN 0.497 nan 8.270 nan 0.000 0.455 254 A N 0.653 123.483 122.820 0.018 0.000 1.929 254 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 254 A C 2.361 179.945 177.584 0.001 0.000 1.176 254 A CA 1.077 53.120 52.037 0.009 0.000 0.628 254 A CB -0.306 18.690 19.000 -0.006 0.000 0.816 254 A HN 0.104 nan 8.150 nan 0.000 0.444 255 V N -0.272 119.628 119.914 -0.022 0.000 2.307 255 V HA -0.213 3.907 4.120 -0.000 0.000 0.245 255 V C 2.478 178.572 176.094 0.000 0.000 1.045 255 V CA 1.881 64.146 62.300 -0.059 0.000 1.024 255 V CB -0.759 30.976 31.823 -0.148 0.000 0.651 255 V HN 0.571 nan 8.190 nan 0.000 0.449 256 L N 0.563 121.822 121.223 0.059 0.000 2.012 256 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 256 L C 2.475 179.410 176.870 0.109 0.000 1.073 256 L CA 2.473 57.397 54.840 0.140 0.000 0.748 256 L CB -0.723 41.433 42.059 0.161 0.000 0.891 256 L HN 0.432 nan 8.230 nan 0.000 0.431 257 E N -0.221 120.028 120.200 0.082 0.000 2.077 257 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 257 E C 2.450 179.093 176.600 0.071 0.000 0.989 257 E CA 1.580 58.021 56.400 0.069 0.000 0.800 257 E CB -0.347 29.387 29.700 0.057 0.000 0.746 257 E HN 0.421 nan 8.360 nan 0.000 0.452 258 R N 0.067 120.604 120.500 0.062 0.000 2.083 258 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 258 R C 1.930 178.306 176.300 0.127 0.000 1.137 258 R CA 1.699 57.839 56.100 0.066 0.000 0.951 258 R CB -0.147 30.166 30.300 0.021 0.000 0.851 258 R HN 0.150 nan 8.270 nan 0.000 0.434 259 E N 0.111 120.402 120.200 0.152 0.000 2.077 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 259 E C 2.072 178.857 176.600 0.308 0.000 0.989 259 E CA 1.107 57.678 56.400 0.286 0.000 0.800 259 E CB -0.239 29.686 29.700 0.376 0.000 0.746 259 E HN 0.202 nan 8.360 nan 0.000 0.452 260 V N 1.683 121.701 119.914 0.173 0.000 2.427 260 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 260 V C 2.435 178.565 176.094 0.060 0.000 1.051 260 V CA 1.422 63.772 62.300 0.084 0.000 1.048 260 V CB -0.359 31.464 31.823 -0.001 0.000 0.666 260 V HN 0.199 nan 8.190 nan 0.000 0.456 261 Q N -1.011 118.837 119.800 0.080 0.000 2.079 261 Q HA -0.191 4.148 4.340 -0.000 0.000 0.200 261 Q C 2.133 178.172 176.000 0.065 0.000 0.974 261 Q CA 1.920 57.751 55.803 0.046 0.000 0.840 261 Q CB -0.486 28.284 28.738 0.053 0.000 0.898 261 Q HN 0.776 nan 8.270 nan 0.000 0.430 262 Y N 1.764 122.082 120.300 0.031 0.000 2.097 262 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 262 Y C 2.305 178.245 175.900 0.067 0.000 1.152 262 Y CA 2.219 60.341 58.100 0.037 0.000 1.136 262 Y CB -0.438 38.050 38.460 0.046 0.000 0.975 262 Y HN 0.072 nan 8.280 nan 0.000 0.498 263 T N 1.406 116.072 114.554 0.186 0.000 2.684 263 T HA -0.211 4.138 4.350 -0.000 0.000 0.267 263 T C 2.043 176.630 174.700 -0.188 0.000 1.036 263 T CA 1.846 63.999 62.100 0.088 0.000 1.148 263 T CB -0.625 68.379 68.868 0.227 0.000 0.863 263 T HN 0.327 nan 8.240 nan 0.000 0.436 264 L N 0.549 121.656 121.223 -0.192 0.000 2.083 264 L HA -0.122 4.218 4.340 -0.000 0.000 0.209 264 L C 2.742 179.450 176.870 -0.270 0.000 1.083 264 L CA 1.404 56.070 54.840 -0.290 0.000 0.752 264 L CB -0.533 41.391 42.059 -0.226 0.000 0.899 264 L HN 0.359 nan 8.230 nan 0.000 0.433 265 E N -0.510 119.559 120.200 -0.218 0.000 2.051 265 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 265 E C 2.307 178.771 176.600 -0.226 0.000 0.991 265 E CA 1.173 57.451 56.400 -0.204 0.000 0.799 265 E CB -0.050 29.534 29.700 -0.194 0.000 0.748 265 E HN 0.339 nan 8.360 nan 0.000 0.449 266 M N 0.270 119.696 119.600 -0.289 0.000 2.108 266 M HA -0.147 4.333 4.480 -0.000 0.000 0.261 266 M C 2.335 178.517 176.300 -0.196 0.000 1.066 266 M CA 1.373 56.544 55.300 -0.215 0.000 1.107 266 M CB -0.776 31.748 32.600 -0.127 0.000 1.356 266 M HN 0.174 nan 8.290 nan 0.000 0.406 267 I N -0.114 120.263 120.570 -0.323 0.000 2.226 267 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 267 I C 2.328 178.327 176.117 -0.197 0.000 1.100 267 I CA 1.287 62.337 61.300 -0.416 0.000 1.374 267 I CB -0.404 37.102 38.000 -0.823 0.000 1.057 267 I HN 0.317 nan 8.210 nan 0.000 0.413 268 K N 0.603 120.885 120.400 -0.196 0.000 2.147 268 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 268 K C 2.058 178.702 176.600 0.073 0.000 1.049 268 K CA 1.132 57.373 56.287 -0.078 0.000 0.936 268 K CB -0.060 32.344 32.500 -0.160 0.000 0.722 268 K HN 0.317 nan 8.250 nan 0.000 0.446 269 L N 0.162 121.382 121.223 -0.004 0.000 2.072 269 L HA -0.051 4.289 4.340 -0.000 0.000 0.205 269 L C 0.599 177.498 176.870 0.049 0.000 1.079 269 L CA 0.647 55.499 54.840 0.019 0.000 0.752 269 L CB 0.272 42.319 42.059 -0.020 0.000 0.906 269 L HN -0.112 nan 8.230 nan 0.000 0.436 270 V N -0.419 119.519 119.914 0.041 0.000 2.467 270 V HA 0.181 4.301 4.120 -0.000 0.000 0.260 270 V C -1.830 174.324 176.094 0.100 0.000 0.963 270 V CA -0.732 61.616 62.300 0.081 0.000 0.856 270 V CB 1.008 32.869 31.823 0.063 0.000 1.087 270 V HN -0.026 nan 8.190 nan 0.000 0.467 271 P HA -0.146 nan 4.420 nan 0.000 0.218 271 P C 0.829 178.229 177.300 0.167 0.000 1.146 271 P CA 1.549 64.765 63.100 0.194 0.000 0.813 271 P CB 0.088 31.903 31.700 0.191 0.000 0.778 272 H N -3.309 115.912 119.070 0.251 0.000 2.517 272 H HA 0.149 4.705 4.556 -0.000 0.000 0.282 272 H C 0.409 175.768 175.328 0.052 0.000 1.023 272 H CA -0.328 55.870 56.048 0.251 0.000 1.169 272 H CB -0.642 29.262 29.762 0.237 0.000 1.454 272 H HN -0.006 nan 8.280 nan 0.000 0.556 273 N N 1.435 120.184 118.700 0.082 0.000 2.401 273 N HA -0.060 4.679 4.740 -0.000 0.000 0.255 273 N C 1.113 176.520 175.510 -0.171 0.000 1.110 273 N CA 0.147 53.180 53.050 -0.028 0.000 0.949 273 N CB 0.774 39.253 38.487 -0.013 0.000 1.110 273 N HN 0.380 nan 8.380 nan 0.000 0.490 274 E N 2.256 122.263 120.200 -0.321 0.000 2.106 274 E HA -0.146 4.204 4.350 -0.000 0.000 0.192 274 E C 0.993 177.451 176.600 -0.236 0.000 0.984 274 E CA 0.839 56.974 56.400 -0.443 0.000 0.806 274 E CB 0.189 29.695 29.700 -0.323 0.000 0.750 274 E HN 0.658 nan 8.360 nan 0.000 0.458 275 S N 0.464 116.003 115.700 -0.267 0.000 2.365 275 S HA -0.253 4.217 4.470 -0.000 0.000 0.225 275 S C 2.031 176.133 174.600 -0.831 0.000 1.039 275 S CA 1.273 59.200 58.200 -0.454 0.000 1.033 275 S CB -0.360 62.575 63.200 -0.441 0.000 0.887 275 S HN 0.505 nan 8.310 nan 0.000 0.447 276 A N 0.219 122.473 122.820 -0.943 0.000 1.902 276 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 276 A C 1.857 179.110 177.584 -0.551 0.000 1.181 276 A CA 1.360 52.734 52.037 -1.105 0.000 0.623 276 A CB -1.033 17.520 19.000 -0.744 0.000 0.818 276 A HN 0.687 nan 8.150 nan 0.000 0.443 277 W N 0.412 121.499 121.300 -0.356 0.000 2.358 277 W HA -0.138 4.522 4.660 -0.000 0.000 0.303 277 W C 2.128 178.627 176.519 -0.033 0.000 1.208 277 W CA 1.122 58.377 57.345 -0.150 0.000 1.274 277 W CB -0.263 29.124 29.460 -0.122 0.000 1.138 277 W HN 0.326 nan 8.180 nan 0.000 0.515 278 N N -0.833 117.934 118.700 0.112 0.000 2.188 278 N HA -0.223 4.517 4.740 -0.000 0.000 0.184 278 N C 1.353 176.885 175.510 0.038 0.000 1.018 278 N CA 1.385 54.472 53.050 0.062 0.000 0.858 278 N CB -1.091 37.390 38.487 -0.010 0.000 0.989 278 N HN 0.245 nan 8.380 nan 0.000 0.426 279 Y N 1.048 121.247 120.300 -0.169 0.000 2.200 279 Y HA -0.064 4.486 4.550 -0.000 0.000 0.290 279 Y C 2.191 178.090 175.900 -0.001 0.000 1.137 279 Y CA 0.816 58.868 58.100 -0.079 0.000 1.163 279 Y CB -0.362 38.012 38.460 -0.144 0.000 0.988 279 Y HN -0.030 nan 8.280 nan 0.000 0.518 280 L N 1.184 122.446 121.223 0.064 0.000 2.012 280 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 280 L C 2.457 179.404 176.870 0.128 0.000 1.073 280 L CA 2.476 57.345 54.840 0.049 0.000 0.748 280 L CB -0.872 41.170 42.059 -0.028 0.000 0.891 280 L HN 0.276 nan 8.230 nan 0.000 0.431 281 K N -0.995 119.569 120.400 0.274 0.000 2.097 281 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 281 K C 2.012 178.579 176.600 -0.054 0.000 1.050 281 K CA 1.317 57.675 56.287 0.117 0.000 0.938 281 K CB -0.676 31.804 32.500 -0.034 0.000 0.718 281 K HN 0.397 nan 8.250 nan 0.000 0.442 282 G N 2.046 110.782 108.800 -0.107 0.000 2.440 282 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 282 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 282 G C 1.483 176.229 174.900 -0.256 0.000 1.154 282 G CA 1.180 46.156 45.100 -0.208 0.000 0.767 282 G HN 0.565 nan 8.290 nan 0.000 0.552 283 I N -2.360 118.003 120.570 -0.344 0.000 3.564 283 I HA 0.319 4.489 4.170 -0.000 0.000 0.294 283 I C 1.687 177.657 176.117 -0.245 0.000 1.289 283 I CA 0.571 61.620 61.300 -0.420 0.000 1.325 283 I CB 0.022 37.667 38.000 -0.591 0.000 1.039 283 I HN 0.096 nan 8.210 nan 0.000 0.474 284 L N 0.589 121.713 121.223 -0.166 0.000 2.717 284 L HA 0.118 4.458 4.340 -0.000 0.000 0.239 284 L C 2.584 179.472 176.870 0.029 0.000 1.086 284 L CA 0.225 54.993 54.840 -0.120 0.000 0.897 284 L CB -0.262 41.642 42.059 -0.258 0.000 1.214 284 L HN 0.265 nan 8.230 nan 0.000 0.508 285 Q N 0.433 120.220 119.800 -0.021 0.000 2.135 285 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 285 Q C 0.914 176.929 176.000 0.023 0.000 0.981 285 Q CA 1.992 57.790 55.803 -0.008 0.000 0.856 285 Q CB -0.304 28.400 28.738 -0.055 0.000 0.902 285 Q HN 0.330 nan 8.270 nan 0.000 0.425 286 D N 0.503 120.916 120.400 0.022 0.000 2.144 286 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 286 D C 1.959 178.295 176.300 0.060 0.000 0.984 286 D CA 0.881 54.902 54.000 0.034 0.000 0.834 286 D CB -0.021 40.798 40.800 0.032 0.000 0.955 286 D HN 0.208 nan 8.370 nan 0.000 0.465 287 R N -0.202 120.361 120.500 0.106 0.000 2.127 287 R HA 0.249 4.589 4.340 -0.000 0.000 0.217 287 R C 0.876 177.226 176.300 0.084 0.000 1.074 287 R CA 0.740 56.901 56.100 0.101 0.000 0.991 287 R CB -0.134 30.259 30.300 0.154 0.000 0.895 287 R HN 0.187 nan 8.270 nan 0.000 0.450 288 G N 0.166 109.046 108.800 0.134 0.000 3.187 288 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.682 288 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.682 288 G C 0.336 175.355 174.900 0.199 0.000 1.266 288 G CA -0.715 44.448 45.100 0.106 0.000 0.902 288 G HN 0.092 nan 8.290 nan 0.000 0.589 289 L N 1.526 122.845 121.223 0.159 0.000 2.191 289 L HA -0.076 4.264 4.340 -0.000 0.000 0.212 289 L C 3.015 180.024 176.870 0.231 0.000 1.103 289 L CA 1.975 56.947 54.840 0.220 0.000 0.769 289 L CB -0.391 41.711 42.059 0.072 0.000 0.908 289 L HN 0.843 nan 8.230 nan 0.000 0.438 290 S N -1.145 114.629 115.700 0.123 0.000 2.515 290 S HA -0.056 4.414 4.470 -0.000 0.000 0.231 290 S C 1.648 176.270 174.600 0.037 0.000 0.987 290 S CA 0.325 58.576 58.200 0.084 0.000 0.936 290 S CB -0.155 63.075 63.200 0.050 0.000 0.766 290 S HN 0.276 nan 8.310 nan 0.000 0.528 291 K N 0.765 121.149 120.400 -0.027 0.000 2.525 291 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 291 K C -0.687 175.633 176.600 -0.466 0.000 1.029 291 K CA 0.354 56.480 56.287 -0.269 0.000 1.029 291 K CB -0.368 31.886 32.500 -0.411 0.000 0.814 291 K HN 0.636 nan 8.250 nan 0.000 0.503 292 Y N 1.251 121.576 120.300 0.042 0.000 2.837 292 Y HA 0.197 4.747 4.550 -0.000 0.000 0.356 292 Y C -1.511 174.415 175.900 0.042 0.000 1.035 292 Y CA -2.224 55.902 58.100 0.043 0.000 1.165 292 Y CB 1.016 39.509 38.460 0.055 0.000 1.147 292 Y HN -0.054 nan 8.280 nan 0.000 0.628 293 P HA -0.172 nan 4.420 nan 0.000 0.219 293 P C 0.560 177.911 177.300 0.085 0.000 1.146 293 P CA 1.437 64.589 63.100 0.086 0.000 0.808 293 P CB 0.603 32.332 31.700 0.049 0.000 0.779 294 N N -0.288 118.467 118.700 0.092 0.000 2.354 294 N HA -0.068 4.672 4.740 -0.000 0.000 0.179 294 N C 1.756 177.300 175.510 0.056 0.000 1.021 294 N CA 0.386 53.476 53.050 0.066 0.000 0.887 294 N CB -1.054 37.470 38.487 0.061 0.000 0.974 294 N HN 0.106 nan 8.380 nan 0.000 0.437 295 L N 0.871 122.144 121.223 0.083 0.000 2.083 295 L HA -0.045 4.295 4.340 -0.000 0.000 0.209 295 L C 1.952 178.840 176.870 0.031 0.000 1.083 295 L CA 1.127 55.993 54.840 0.042 0.000 0.752 295 L CB -0.805 41.298 42.059 0.074 0.000 0.899 295 L HN 0.082 nan 8.230 nan 0.000 0.433 296 L N -0.054 121.207 121.223 0.063 0.000 2.017 296 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 296 L C 2.269 179.158 176.870 0.033 0.000 1.073 296 L CA 1.816 56.683 54.840 0.045 0.000 0.745 296 L CB -1.118 40.975 42.059 0.057 0.000 0.894 296 L HN 0.382 nan 8.230 nan 0.000 0.432 297 N N -0.430 118.292 118.700 0.037 0.000 2.120 297 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 297 N C 1.772 177.288 175.510 0.010 0.000 1.024 297 N CA 1.578 54.646 53.050 0.029 0.000 0.852 297 N CB -0.303 38.202 38.487 0.030 0.000 1.003 297 N HN 0.595 nan 8.380 nan 0.000 0.424 298 Q N 0.452 120.249 119.800 -0.005 0.000 2.119 298 Q HA 0.006 4.346 4.340 -0.000 0.000 0.201 298 Q C 2.216 178.189 176.000 -0.045 0.000 0.972 298 Q CA 0.734 56.517 55.803 -0.033 0.000 0.847 298 Q CB -0.069 28.637 28.738 -0.053 0.000 0.903 298 Q HN 0.395 nan 8.270 nan 0.000 0.433 299 L N 0.261 121.462 121.223 -0.036 0.000 2.072 299 L HA -0.152 4.188 4.340 -0.000 0.000 0.205 299 L C 2.305 179.185 176.870 0.016 0.000 1.079 299 L CA 0.751 55.581 54.840 -0.015 0.000 0.752 299 L CB -0.383 41.672 42.059 -0.006 0.000 0.906 299 L HN 0.241 nan 8.230 nan 0.000 0.436 300 L N -0.324 120.910 121.223 0.020 0.000 2.131 300 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 300 L C 2.169 179.056 176.870 0.029 0.000 1.092 300 L CA 0.982 55.842 54.840 0.033 0.000 0.759 300 L CB -0.586 41.500 42.059 0.045 0.000 0.903 300 L HN 0.288 nan 8.230 nan 0.000 0.435 301 D N 0.150 120.558 120.400 0.014 0.000 2.144 301 D HA -0.137 4.503 4.640 -0.000 0.000 0.199 301 D C 2.332 178.643 176.300 0.019 0.000 0.984 301 D CA 1.131 55.138 54.000 0.012 0.000 0.834 301 D CB -0.119 40.678 40.800 -0.005 0.000 0.955 301 D HN 0.289 nan 8.370 nan 0.000 0.465 302 L N 0.681 121.906 121.223 0.002 0.000 2.362 302 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 302 L C 2.414 179.346 176.870 0.103 0.000 1.134 302 L CA 0.427 55.278 54.840 0.019 0.000 0.807 302 L CB -0.309 41.717 42.059 -0.055 0.000 0.927 302 L HN 0.011 nan 8.230 nan 0.000 0.447 303 Q N 0.508 120.350 119.800 0.071 0.000 2.007 303 Q HA -0.243 4.097 4.340 -0.000 0.000 0.214 303 Q C -0.201 175.840 176.000 0.069 0.000 1.031 303 Q CA 2.750 58.591 55.803 0.063 0.000 0.886 303 Q CB -1.529 27.235 28.738 0.043 0.000 0.992 303 Q HN 0.424 nan 8.270 nan 0.000 0.415 304 P HA -0.062 nan 4.420 nan 0.000 0.214 304 P C 1.313 178.654 177.300 0.068 0.000 1.162 304 P CA 2.089 65.222 63.100 0.054 0.000 0.871 304 P CB -0.307 31.419 31.700 0.043 0.000 0.783 305 S N -1.808 113.954 115.700 0.104 0.000 2.547 305 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 305 S C 0.899 175.534 174.600 0.059 0.000 0.980 305 S CA 0.850 59.112 58.200 0.103 0.000 0.941 305 S CB -1.030 62.279 63.200 0.182 0.000 0.763 305 S HN 0.294 nan 8.310 nan 0.000 0.532 306 H N -0.247 118.850 119.070 0.045 0.000 3.394 306 H HA 0.432 4.987 4.556 -0.000 0.000 0.256 306 H C 0.148 175.502 175.328 0.044 0.000 1.180 306 H CA -0.258 55.823 56.048 0.056 0.000 1.064 306 H CB 0.279 30.079 29.762 0.063 0.000 1.854 306 H HN 0.278 nan 8.280 nan 0.000 0.731 307 S N 1.530 117.304 115.700 0.123 0.000 2.554 307 S HA 0.304 4.774 4.470 -0.000 0.000 0.290 307 S C 0.363 174.964 174.600 0.002 0.000 1.309 307 S CA 0.720 58.949 58.200 0.047 0.000 1.047 307 S CB 0.187 63.400 63.200 0.021 0.000 0.828 307 S HN 0.570 nan 8.310 nan 0.000 0.509 308 S N 3.172 118.820 115.700 -0.086 0.000 2.597 308 S HA 0.465 4.935 4.470 -0.000 0.000 0.274 308 S C -2.614 171.812 174.600 -0.289 0.000 1.132 308 S CA -0.881 57.233 58.200 -0.143 0.000 0.835 308 S CB 1.311 64.361 63.200 -0.251 0.000 1.092 308 S HN 0.446 nan 8.310 nan 0.000 0.457 309 P HA -0.163 nan 4.420 nan 0.000 0.217 309 P C 1.007 177.966 177.300 -0.568 0.000 1.148 309 P CA 1.522 64.334 63.100 -0.481 0.000 0.828 309 P CB -0.348 31.041 31.700 -0.518 0.000 0.783 310 Y N -0.253 119.777 120.300 -0.450 0.000 2.181 310 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 310 Y C 2.846 178.123 175.900 -1.039 0.000 1.146 310 Y CA 0.539 58.158 58.100 -0.801 0.000 1.164 310 Y CB -1.280 36.348 38.460 -1.385 0.000 0.982 310 Y HN -0.133 nan 8.280 nan 0.000 0.515 311 L N -0.327 120.353 121.223 -0.905 0.000 2.027 311 L HA -0.196 4.144 4.340 -0.000 0.000 0.206 311 L C 2.080 178.810 176.870 -0.235 0.000 1.074 311 L CA 1.250 55.717 54.840 -0.622 0.000 0.745 311 L CB -0.376 41.553 42.059 -0.216 0.000 0.898 311 L HN 0.154 nan 8.230 nan 0.000 0.433 312 I N 0.488 120.915 120.570 -0.239 0.000 2.226 312 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 312 I C 2.820 178.811 176.117 -0.209 0.000 1.100 312 I CA 1.508 62.689 61.300 -0.199 0.000 1.374 312 I CB -1.902 35.945 38.000 -0.254 0.000 1.057 312 I HN 0.378 nan 8.210 nan 0.000 0.413 313 A N 0.460 123.146 122.820 -0.224 0.000 1.902 313 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 313 A C 2.342 179.959 177.584 0.054 0.000 1.181 313 A CA 1.331 53.324 52.037 -0.073 0.000 0.623 313 A CB -1.139 17.933 19.000 0.120 0.000 0.818 313 A HN 0.353 nan 8.150 nan 0.000 0.443 314 F N 0.408 120.300 119.950 -0.097 0.000 2.171 314 F HA -0.143 4.383 4.527 -0.000 0.000 0.300 314 F C 2.017 177.770 175.800 -0.079 0.000 1.090 314 F CA 1.499 59.483 58.000 -0.026 0.000 1.293 314 F CB -0.074 38.943 39.000 0.028 0.000 1.013 314 F HN 0.130 nan 8.300 nan 0.000 0.486 315 L N -0.987 120.287 121.223 0.085 0.000 2.046 315 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 315 L C 2.304 178.975 176.870 -0.332 0.000 1.077 315 L CA 0.890 55.626 54.840 -0.174 0.000 0.747 315 L CB -0.878 41.080 42.059 -0.167 0.000 0.896 315 L HN -0.006 nan 8.230 nan 0.000 0.432 316 V N -0.172 119.692 119.914 -0.084 0.000 2.343 316 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 316 V C 2.127 178.253 176.094 0.053 0.000 1.051 316 V CA 1.831 64.173 62.300 0.070 0.000 1.036 316 V CB -0.543 31.362 31.823 0.137 0.000 0.654 316 V HN 0.443 nan 8.190 nan 0.000 0.451 317 D N 0.094 120.487 120.400 -0.012 0.000 2.123 317 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 317 D C 2.077 178.325 176.300 -0.088 0.000 0.992 317 D CA 1.405 55.362 54.000 -0.071 0.000 0.833 317 D CB -0.185 40.459 40.800 -0.259 0.000 0.954 317 D HN 0.403 nan 8.370 nan 0.000 0.455 318 I N 0.008 120.495 120.570 -0.139 0.000 2.179 318 I HA -0.292 3.878 4.170 -0.000 0.000 0.242 318 I C 2.285 178.381 176.117 -0.035 0.000 1.088 318 I CA 1.078 62.319 61.300 -0.098 0.000 1.357 318 I CB -0.351 37.567 38.000 -0.136 0.000 1.051 318 I HN 0.052 nan 8.210 nan 0.000 0.409 319 Y N 0.735 121.049 120.300 0.024 0.000 2.181 319 Y HA -0.284 4.266 4.550 -0.000 0.000 0.288 319 Y C 2.667 178.540 175.900 -0.045 0.000 1.146 319 Y CA 0.940 59.033 58.100 -0.012 0.000 1.164 319 Y CB -0.275 38.177 38.460 -0.013 0.000 0.982 319 Y HN 0.184 nan 8.280 nan 0.000 0.515 320 E N 0.376 120.655 120.200 0.131 0.000 2.049 320 E HA -0.297 4.053 4.350 -0.000 0.000 0.198 320 E C 1.672 178.292 176.600 0.033 0.000 1.007 320 E CA 1.861 58.303 56.400 0.070 0.000 0.809 320 E CB -0.163 29.580 29.700 0.071 0.000 0.749 320 E HN 0.362 nan 8.360 nan 0.000 0.450 321 D N -0.638 119.783 120.400 0.036 0.000 2.144 321 D HA -0.126 4.514 4.640 -0.000 0.000 0.200 321 D C 1.959 178.273 176.300 0.022 0.000 0.978 321 D CA 1.074 55.093 54.000 0.032 0.000 0.833 321 D CB 0.103 40.924 40.800 0.035 0.000 0.961 321 D HN 0.128 nan 8.370 nan 0.000 0.470 322 M N -0.472 119.148 119.600 0.032 0.000 2.065 322 M HA -0.148 4.332 4.480 -0.000 0.000 0.259 322 M C 2.265 178.537 176.300 -0.047 0.000 1.069 322 M CA 1.154 56.469 55.300 0.024 0.000 1.110 322 M CB -0.356 32.296 32.600 0.086 0.000 1.328 322 M HN 0.097 nan 8.290 nan 0.000 0.405 323 L N -0.313 120.819 121.223 -0.151 0.000 2.079 323 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 323 L C 2.409 179.117 176.870 -0.270 0.000 1.081 323 L CA 1.110 55.700 54.840 -0.416 0.000 0.752 323 L CB -0.590 40.898 42.059 -0.952 0.000 0.896 323 L HN 0.257 nan 8.230 nan 0.000 0.433 324 E N 0.268 120.431 120.200 -0.063 0.000 2.268 324 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 324 E C 0.864 177.510 176.600 0.078 0.000 0.995 324 E CA 0.772 57.258 56.400 0.142 0.000 0.836 324 E CB 0.077 29.844 29.700 0.112 0.000 0.763 324 E HN 0.340 nan 8.360 nan 0.000 0.491 325 N N 1.128 119.845 118.700 0.029 0.000 2.546 325 N HA 0.010 4.750 4.740 -0.000 0.000 0.286 325 N C -0.729 174.789 175.510 0.015 0.000 1.259 325 N CA 0.009 53.073 53.050 0.023 0.000 0.939 325 N CB 0.927 39.423 38.487 0.015 0.000 1.243 325 N HN 0.005 nan 8.380 nan 0.000 0.511 326 Q N -0.959 118.854 119.800 0.021 0.000 2.435 326 Q HA -0.183 4.157 4.340 -0.000 0.000 0.286 326 Q C 0.563 176.565 176.000 0.003 0.000 1.229 326 Q CA 0.503 56.315 55.803 0.016 0.000 0.884 326 Q CB -2.987 25.762 28.738 0.018 0.000 1.245 326 Q HN 0.707 nan 8.270 nan 0.000 0.488 327 C N -1.653 117.642 119.300 -0.008 0.000 2.745 327 C HA 0.474 4.934 4.460 -0.000 0.000 0.387 327 C C 0.787 175.772 174.990 -0.009 0.000 1.312 327 C CA -0.991 58.023 59.018 -0.007 0.000 2.204 327 C CB 0.635 28.372 27.740 -0.006 0.000 2.686 327 C HN 0.341 nan 8.230 nan 0.000 0.705 328 D N 1.358 121.755 120.400 -0.005 0.000 2.312 328 D HA 0.252 4.892 4.640 -0.000 0.000 0.248 328 D C 0.321 176.612 176.300 -0.015 0.000 1.086 328 D CA 0.335 54.331 54.000 -0.007 0.000 0.948 328 D CB 0.455 41.253 40.800 -0.002 0.000 1.162 328 D HN 0.757 nan 8.370 nan 0.000 0.446 329 N N 0.881 119.570 118.700 -0.020 0.000 2.776 329 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 329 N C 0.698 176.179 175.510 -0.048 0.000 1.111 329 N CA 0.385 53.416 53.050 -0.032 0.000 0.711 329 N CB -0.799 37.668 38.487 -0.033 0.000 1.065 329 N HN 0.479 nan 8.380 nan 0.000 0.556 330 K N 0.743 121.118 120.400 -0.041 0.000 2.089 330 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 330 K C 1.632 178.195 176.600 -0.062 0.000 1.048 330 K CA 1.389 57.643 56.287 -0.054 0.000 0.926 330 K CB 0.033 32.517 32.500 -0.026 0.000 0.714 330 K HN 0.255 nan 8.250 nan 0.000 0.448 331 E N 0.979 121.152 120.200 -0.045 0.000 2.051 331 E HA -0.215 4.135 4.350 -0.000 0.000 0.192 331 E C 1.813 178.369 176.600 -0.074 0.000 0.991 331 E CA 1.402 57.774 56.400 -0.047 0.000 0.799 331 E CB -0.370 29.310 29.700 -0.034 0.000 0.748 331 E HN 0.360 nan 8.360 nan 0.000 0.449 332 D N 0.438 120.789 120.400 -0.081 0.000 2.084 332 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 332 D C 1.881 178.072 176.300 -0.182 0.000 0.990 332 D CA 0.884 54.820 54.000 -0.106 0.000 0.826 332 D CB -0.005 40.745 40.800 -0.083 0.000 0.971 332 D HN -0.017 nan 8.370 nan 0.000 0.453 333 I N 0.476 120.924 120.570 -0.204 0.000 2.226 333 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 333 I C 2.395 178.315 176.117 -0.328 0.000 1.100 333 I CA 0.644 61.738 61.300 -0.344 0.000 1.374 333 I CB -1.206 36.667 38.000 -0.212 0.000 1.057 333 I HN 0.239 nan 8.210 nan 0.000 0.413 334 L N 1.506 122.617 121.223 -0.186 0.000 2.046 334 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 334 L C 2.189 178.986 176.870 -0.121 0.000 1.077 334 L CA 2.000 56.767 54.840 -0.122 0.000 0.747 334 L CB -1.018 41.005 42.059 -0.059 0.000 0.896 334 L HN 0.244 nan 8.230 nan 0.000 0.432 335 N N -0.666 117.958 118.700 -0.126 0.000 2.120 335 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 335 N C 1.762 177.190 175.510 -0.136 0.000 1.024 335 N CA 1.462 54.448 53.050 -0.106 0.000 0.852 335 N CB -0.039 38.395 38.487 -0.088 0.000 1.003 335 N HN 0.275 nan 8.380 nan 0.000 0.424 336 K N 0.127 120.389 120.400 -0.230 0.000 2.057 336 K HA -0.032 4.287 4.320 -0.000 0.000 0.207 336 K C 2.004 178.485 176.600 -0.198 0.000 1.049 336 K CA 1.185 57.310 56.287 -0.269 0.000 0.931 336 K CB -0.456 31.720 32.500 -0.539 0.000 0.714 336 K HN 0.301 nan 8.250 nan 0.000 0.440 337 A N 1.670 124.345 122.820 -0.242 0.000 1.902 337 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 337 A C 2.275 179.864 177.584 0.008 0.000 1.181 337 A CA 1.129 53.168 52.037 0.004 0.000 0.623 337 A CB -0.605 18.418 19.000 0.038 0.000 0.818 337 A HN 0.151 nan 8.150 nan 0.000 0.443 338 L N -0.767 120.437 121.223 -0.031 0.000 2.093 338 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 338 L C 2.591 179.447 176.870 -0.024 0.000 1.085 338 L CA 1.506 56.336 54.840 -0.017 0.000 0.755 338 L CB -0.598 41.446 42.059 -0.025 0.000 0.904 338 L HN 0.486 nan 8.230 nan 0.000 0.435 339 E N 0.220 120.396 120.200 -0.039 0.000 2.051 339 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 339 E C 2.340 178.909 176.600 -0.052 0.000 0.991 339 E CA 1.114 57.489 56.400 -0.041 0.000 0.799 339 E CB -0.130 29.544 29.700 -0.043 0.000 0.748 339 E HN 0.453 nan 8.360 nan 0.000 0.449 340 L N 0.408 121.602 121.223 -0.049 0.000 2.046 340 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 340 L C 2.655 179.409 176.870 -0.193 0.000 1.077 340 L CA 0.742 55.521 54.840 -0.103 0.000 0.747 340 L CB -0.517 41.510 42.059 -0.053 0.000 0.896 340 L HN 0.331 nan 8.230 nan 0.000 0.432 341 C N -0.117 119.118 119.300 -0.108 0.000 2.413 341 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 341 C C 2.791 177.756 174.990 -0.042 0.000 1.248 341 C CA 1.030 60.017 59.018 -0.053 0.000 1.742 341 C CB -0.587 27.216 27.740 0.105 0.000 2.017 341 C HN 0.520 nan 8.230 nan 0.000 0.481 342 E N 1.087 121.265 120.200 -0.036 0.000 2.072 342 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 342 E C 1.834 178.400 176.600 -0.056 0.000 0.985 342 E CA 1.306 57.693 56.400 -0.022 0.000 0.801 342 E CB -0.389 29.299 29.700 -0.020 0.000 0.750 342 E HN 0.611 nan 8.360 nan 0.000 0.452 343 I N -0.019 120.491 120.570 -0.100 0.000 2.252 343 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 343 I C 2.199 178.216 176.117 -0.168 0.000 1.102 343 I CA 0.772 62.003 61.300 -0.116 0.000 1.385 343 I CB -0.188 37.740 38.000 -0.120 0.000 1.064 343 I HN 0.144 nan 8.210 nan 0.000 0.414 344 L N 0.373 121.416 121.223 -0.300 0.000 2.056 344 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 344 L C 2.788 179.552 176.870 -0.177 0.000 1.078 344 L CA 1.282 55.854 54.840 -0.447 0.000 0.749 344 L CB -0.588 40.757 42.059 -1.191 0.000 0.901 344 L HN 0.208 nan 8.230 nan 0.000 0.433 345 A N -0.043 122.756 122.820 -0.036 0.000 1.897 345 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 345 A C 2.382 180.005 177.584 0.066 0.000 1.181 345 A CA 1.861 53.978 52.037 0.133 0.000 0.620 345 A CB -0.295 18.808 19.000 0.172 0.000 0.821 345 A HN 0.363 nan 8.150 nan 0.000 0.443 346 K N -1.287 119.122 120.400 0.016 0.000 2.242 346 K HA 0.040 4.360 4.320 -0.000 0.000 0.200 346 K C 1.780 178.376 176.600 -0.007 0.000 1.050 346 K CA 1.251 57.543 56.287 0.007 0.000 0.981 346 K CB 0.050 32.550 32.500 -0.001 0.000 0.795 346 K HN 0.534 nan 8.250 nan 0.000 0.477 347 E N -0.253 119.928 120.200 -0.030 0.000 2.756 347 E HA 0.022 4.372 4.350 -0.000 0.000 0.192 347 E C 1.237 177.807 176.600 -0.049 0.000 1.022 347 E CA 0.041 56.419 56.400 -0.036 0.000 1.224 347 E CB 0.466 30.141 29.700 -0.042 0.000 1.252 347 E HN -0.030 nan 8.360 nan 0.000 0.494 348 K N 0.545 120.893 120.400 -0.086 0.000 2.432 348 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 348 K C -0.141 176.393 176.600 -0.110 0.000 1.038 348 K CA 0.954 57.175 56.287 -0.109 0.000 0.986 348 K CB 0.360 32.768 32.500 -0.153 0.000 0.782 348 K HN -0.027 nan 8.250 nan 0.000 0.485 349 D N -1.286 119.072 120.400 -0.070 0.000 3.404 349 D HA -0.008 4.632 4.640 -0.000 0.000 0.329 349 D C 0.467 176.841 176.300 0.123 0.000 1.421 349 D CA 0.111 54.119 54.000 0.013 0.000 0.742 349 D CB -0.075 40.741 40.800 0.027 0.000 1.290 349 D HN 0.062 nan 8.370 nan 0.000 0.600 350 T N -1.730 112.865 114.554 0.069 0.000 2.822 350 T HA -0.217 4.133 4.350 -0.000 0.000 0.270 350 T C 1.945 176.703 174.700 0.095 0.000 1.064 350 T CA 0.680 62.831 62.100 0.085 0.000 1.131 350 T CB -0.179 68.715 68.868 0.044 0.000 0.858 350 T HN 0.247 nan 8.240 nan 0.000 0.483 351 I N 0.962 121.580 120.570 0.080 0.000 2.454 351 I HA 0.068 4.238 4.170 -0.000 0.000 0.254 351 I C 2.076 178.238 176.117 0.075 0.000 1.156 351 I CA 1.016 62.352 61.300 0.060 0.000 1.433 351 I CB -0.198 37.824 38.000 0.037 0.000 1.082 351 I HN 0.105 nan 8.210 nan 0.000 0.432 352 R N -0.286 120.300 120.500 0.143 0.000 2.609 352 R HA 0.094 4.434 4.340 -0.000 0.000 0.326 352 R C 1.779 178.217 176.300 0.229 0.000 1.090 352 R CA -0.125 56.054 56.100 0.132 0.000 1.072 352 R CB 0.060 30.413 30.300 0.088 0.000 1.330 352 R HN 0.232 nan 8.270 nan 0.000 0.572 353 K N 1.235 121.761 120.400 0.210 0.000 2.034 353 K HA -0.228 4.092 4.320 -0.000 0.000 0.214 353 K C 1.151 177.850 176.600 0.166 0.000 1.051 353 K CA 1.575 57.987 56.287 0.209 0.000 0.931 353 K CB 0.260 32.836 32.500 0.127 0.000 0.715 353 K HN 0.068 nan 8.250 nan 0.000 0.446 354 E N -0.159 120.103 120.200 0.104 0.000 2.085 354 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 354 E C 1.830 178.477 176.600 0.077 0.000 0.994 354 E CA 1.222 57.668 56.400 0.075 0.000 0.801 354 E CB -0.438 29.285 29.700 0.038 0.000 0.743 354 E HN 0.499 nan 8.360 nan 0.000 0.453 355 Y N -0.508 119.726 120.300 -0.109 0.000 2.163 355 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 355 Y C 2.084 177.855 175.900 -0.215 0.000 1.136 355 Y CA 1.630 59.592 58.100 -0.229 0.000 1.147 355 Y CB -0.595 37.592 38.460 -0.455 0.000 0.987 355 Y HN 0.004 nan 8.280 nan 0.000 0.509 356 W N 0.631 121.984 121.300 0.088 0.000 2.363 356 W HA -0.147 4.513 4.660 -0.000 0.000 0.296 356 W C 2.436 178.916 176.519 -0.066 0.000 1.212 356 W CA 0.825 58.154 57.345 -0.027 0.000 1.260 356 W CB -0.142 29.354 29.460 0.059 0.000 1.131 356 W HN -0.153 nan 8.180 nan 0.000 0.530 357 R N -0.389 120.210 120.500 0.164 0.000 2.081 357 R HA -0.197 4.143 4.340 -0.000 0.000 0.235 357 R C 1.953 178.273 176.300 0.032 0.000 1.131 357 R CA 1.587 57.743 56.100 0.094 0.000 0.960 357 R CB -1.580 28.773 30.300 0.089 0.000 0.856 357 R HN 0.386 nan 8.270 nan 0.000 0.436 358 Y N 1.604 121.834 120.300 -0.116 0.000 2.181 358 Y HA -0.189 4.361 4.550 -0.000 0.000 0.288 358 Y C 2.106 177.894 175.900 -0.188 0.000 1.146 358 Y CA 1.291 59.297 58.100 -0.158 0.000 1.164 358 Y CB -0.241 38.096 38.460 -0.206 0.000 0.982 358 Y HN -0.148 nan 8.280 nan 0.000 0.515 359 I N 0.662 120.988 120.570 -0.407 0.000 2.208 359 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 359 I C 2.697 178.685 176.117 -0.216 0.000 1.097 359 I CA 1.622 62.687 61.300 -0.392 0.000 1.363 359 I CB -2.041 35.816 38.000 -0.238 0.000 1.051 359 I HN 0.448 nan 8.210 nan 0.000 0.413 360 G N 0.799 109.544 108.800 -0.092 0.000 2.440 360 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 360 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 360 G C 1.892 176.734 174.900 -0.097 0.000 1.154 360 G CA 0.393 45.466 45.100 -0.045 0.000 0.767 360 G HN 0.334 nan 8.290 nan 0.000 0.552 361 R N 0.346 120.755 120.500 -0.151 0.000 2.092 361 R HA 0.008 4.348 4.340 -0.000 0.000 0.231 361 R C 2.997 179.170 176.300 -0.210 0.000 1.119 361 R CA 1.256 57.264 56.100 -0.152 0.000 0.970 361 R CB -0.369 29.855 30.300 -0.127 0.000 0.864 361 R HN 0.300 nan 8.270 nan 0.000 0.440 362 S N 1.456 116.938 115.700 -0.363 0.000 2.353 362 S HA -0.102 4.367 4.470 -0.000 0.000 0.222 362 S C 2.014 176.515 174.600 -0.166 0.000 1.035 362 S CA 1.096 59.097 58.200 -0.331 0.000 1.025 362 S CB -0.255 62.665 63.200 -0.466 0.000 0.902 362 S HN 0.207 nan 8.310 nan 0.000 0.440 363 L N 1.228 122.395 121.223 -0.095 0.000 2.081 363 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 363 L C 2.723 179.615 176.870 0.037 0.000 1.080 363 L CA 1.415 56.286 54.840 0.053 0.000 0.754 363 L CB -0.541 41.552 42.059 0.057 0.000 0.893 363 L HN 0.401 nan 8.230 nan 0.000 0.433 364 Q N -0.757 119.025 119.800 -0.031 0.000 2.172 364 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 364 Q C 2.385 178.349 176.000 -0.060 0.000 0.964 364 Q CA 1.641 57.425 55.803 -0.032 0.000 0.855 364 Q CB 0.033 28.748 28.738 -0.038 0.000 0.918 364 Q HN 0.611 nan 8.270 nan 0.000 0.444 365 S N -0.109 115.533 115.700 -0.096 0.000 2.470 365 S HA 0.006 4.476 4.470 -0.000 0.000 0.225 365 S C 1.575 176.085 174.600 -0.151 0.000 1.006 365 S CA 0.415 58.553 58.200 -0.104 0.000 0.934 365 S CB 0.146 63.285 63.200 -0.101 0.000 0.778 365 S HN 0.184 nan 8.310 nan 0.000 0.517 366 K N 0.044 120.301 120.400 -0.239 0.000 2.168 366 K HA 0.239 4.559 4.320 -0.000 0.000 0.201 366 K C 0.170 176.418 176.600 -0.588 0.000 1.049 366 K CA 0.652 56.659 56.287 -0.467 0.000 0.974 366 K CB 0.090 32.168 32.500 -0.702 0.000 0.792 366 K HN 0.545 nan 8.250 nan 0.000 0.463 367 H N 0.000 119.050 119.070 -0.033 0.000 2.539 367 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 367 H CA 0.000 56.032 56.048 -0.026 0.000 1.023 367 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 367 H HN 0.000 nan 8.280 nan 0.000 0.496