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 2h6g_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 SKHST 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 0.030 0.000 0.967 55 F CA 0.000 58.015 58.000 0.024 0.000 1.383 55 F CB 0.000 39.012 39.000 0.020 0.000 1.145 56 V N 1.711 121.795 119.914 0.284 0.000 2.459 56 V HA 0.608 4.728 4.120 -0.000 0.000 0.295 56 V C -0.286 175.930 176.094 0.203 0.000 1.029 56 V CA -0.175 62.240 62.300 0.193 0.000 0.874 56 V CB 1.673 33.594 31.823 0.165 0.000 0.985 56 V HN 0.376 nan 8.190 nan 0.000 0.438 57 S N 4.569 120.350 115.700 0.135 0.000 2.652 57 S HA 0.382 4.852 4.470 -0.000 0.000 0.270 57 S C 1.070 175.617 174.600 -0.088 0.000 1.243 57 S CA -0.404 57.824 58.200 0.047 0.000 0.999 57 S CB 1.182 64.389 63.200 0.013 0.000 0.973 57 S HN 0.763 nan 8.310 nan 0.000 0.544 58 L N 1.645 122.679 121.223 -0.317 0.000 2.187 58 L HA -0.094 4.245 4.340 -0.000 0.000 0.213 58 L C 1.008 177.574 176.870 -0.507 0.000 1.100 58 L CA 1.438 55.813 54.840 -0.776 0.000 0.765 58 L CB -0.293 41.479 42.059 -0.478 0.000 0.904 58 L HN 0.673 nan 8.230 nan 0.000 0.437 59 D N -1.883 118.387 120.400 -0.216 0.000 2.369 59 D HA 0.038 4.678 4.640 -0.000 0.000 0.211 59 D C 0.594 176.874 176.300 -0.034 0.000 1.077 59 D CA 0.042 53.979 54.000 -0.105 0.000 0.842 59 D CB 0.333 41.096 40.800 -0.061 0.000 0.947 59 D HN 0.021 nan 8.370 nan 0.000 0.509 60 S N 2.096 117.793 115.700 -0.004 0.000 2.562 60 S HA 0.055 4.524 4.470 -0.000 0.000 0.281 60 S C -1.186 173.459 174.600 0.074 0.000 1.333 60 S CA -0.918 57.312 58.200 0.049 0.000 1.052 60 S CB 1.102 64.352 63.200 0.084 0.000 0.884 60 S HN 0.173 nan 8.310 nan 0.000 0.506 61 P HA -0.099 nan 4.420 nan 0.000 0.219 61 P C 0.903 178.239 177.300 0.059 0.000 1.146 61 P CA 1.064 64.193 63.100 0.049 0.000 0.808 61 P CB -0.026 31.692 31.700 0.029 0.000 0.779 62 S N -2.744 112.993 115.700 0.061 0.000 2.605 62 S HA 0.015 4.484 4.470 -0.000 0.000 0.217 62 S C 0.531 175.160 174.600 0.049 0.000 0.958 62 S CA -0.856 57.368 58.200 0.039 0.000 0.919 62 S CB -1.277 61.931 63.200 0.013 0.000 0.780 62 S HN 0.028 nan 8.310 nan 0.000 0.507 63 Y N 2.205 122.488 120.300 -0.028 0.000 2.712 63 Y HA 0.377 4.927 4.550 -0.000 0.000 0.333 63 Y C -0.377 175.482 175.900 -0.067 0.000 1.225 63 Y CA 0.002 58.073 58.100 -0.047 0.000 1.499 63 Y CB 0.493 38.933 38.460 -0.032 0.000 1.288 63 Y HN 0.081 nan 8.280 nan 0.000 0.575 64 V N 7.814 127.249 119.914 -0.799 0.000 2.540 64 V HA 0.262 4.382 4.120 -0.000 0.000 0.302 64 V C -0.225 175.320 176.094 -0.915 0.000 1.035 64 V CA -1.306 60.625 62.300 -0.615 0.000 0.873 64 V CB 1.679 33.267 31.823 -0.392 0.000 0.992 64 V HN 0.678 nan 8.190 nan 0.000 0.428 65 L N 3.493 124.430 121.223 -0.477 0.000 2.506 65 L HA 0.082 4.422 4.340 -0.000 0.000 0.281 65 L C 1.084 177.698 176.870 -0.428 0.000 1.228 65 L CA 0.168 54.827 54.840 -0.302 0.000 0.850 65 L CB 0.045 42.068 42.059 -0.060 0.000 1.110 65 L HN 0.677 nan 8.230 nan 0.000 0.496 66 Y N 1.452 121.446 120.300 -0.511 0.000 2.274 66 Y HA -0.224 4.326 4.550 -0.000 0.000 0.290 66 Y C 2.409 177.864 175.900 -0.741 0.000 1.145 66 Y CA 1.488 59.072 58.100 -0.861 0.000 1.203 66 Y CB -0.349 37.252 38.460 -1.431 0.000 0.984 66 Y HN 0.550 nan 8.280 nan 0.000 0.533 67 R N -0.395 119.972 120.500 -0.221 0.000 2.285 67 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 67 R C 0.345 176.647 176.300 0.003 0.000 1.068 67 R CA 1.657 57.787 56.100 0.049 0.000 1.004 67 R CB -0.207 30.206 30.300 0.189 0.000 0.873 67 R HN 0.178 nan 8.270 nan 0.000 0.467 68 D N 0.541 120.885 120.400 -0.093 0.000 2.398 68 D HA 0.079 4.719 4.640 -0.000 0.000 0.210 68 D C -0.185 176.062 176.300 -0.089 0.000 1.094 68 D CA 0.046 54.002 54.000 -0.073 0.000 0.839 68 D CB 0.396 41.144 40.800 -0.088 0.000 0.963 68 D HN 0.190 nan 8.370 nan 0.000 0.506 69 R N 0.752 121.179 120.500 -0.122 0.000 2.234 69 R HA 0.453 4.793 4.340 -0.000 0.000 0.324 69 R C 1.046 177.379 176.300 0.054 0.000 1.054 69 R CA -0.217 55.846 56.100 -0.060 0.000 0.912 69 R CB 1.396 31.644 30.300 -0.087 0.000 1.030 69 R HN -0.114 nan 8.270 nan 0.000 0.455 70 A N 3.726 126.564 122.820 0.030 0.000 1.940 70 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 70 A C 1.750 179.361 177.584 0.045 0.000 1.176 70 A CA 1.520 53.579 52.037 0.037 0.000 0.631 70 A CB -0.250 18.757 19.000 0.011 0.000 0.814 70 A HN 0.854 nan 8.150 nan 0.000 0.446 71 E N -1.782 118.440 120.200 0.037 0.000 2.515 71 E HA -0.176 4.174 4.350 -0.000 0.000 0.201 71 E C 0.730 177.241 176.600 -0.149 0.000 1.071 71 E CA 0.628 56.995 56.400 -0.055 0.000 0.880 71 E CB -0.324 29.326 29.700 -0.084 0.000 0.828 71 E HN 0.865 nan 8.360 nan 0.000 0.540 72 W N -0.135 121.159 121.300 -0.011 0.000 2.870 72 W HA 0.516 5.176 4.660 -0.000 0.000 0.358 72 W C 2.015 178.591 176.519 0.094 0.000 1.043 72 W CA 0.140 57.508 57.345 0.038 0.000 1.692 72 W CB 0.610 30.044 29.460 -0.043 0.000 1.100 72 W HN 0.125 nan 8.180 nan 0.000 0.557 73 A N 0.817 123.771 122.820 0.224 0.000 2.019 73 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 73 A C 1.806 179.479 177.584 0.149 0.000 1.164 73 A CA 2.051 54.194 52.037 0.176 0.000 0.644 73 A CB -0.647 18.414 19.000 0.101 0.000 0.805 73 A HN 0.416 nan 8.150 nan 0.000 0.449 74 D N -1.065 119.402 120.400 0.111 0.000 2.363 74 D HA 0.018 4.657 4.640 -0.000 0.000 0.226 74 D C 0.577 176.933 176.300 0.093 0.000 1.020 74 D CA 0.272 54.315 54.000 0.072 0.000 0.892 74 D CB -0.017 40.794 40.800 0.020 0.000 0.900 74 D HN 0.492 nan 8.370 nan 0.000 0.531 75 I N 1.097 121.773 120.570 0.176 0.000 2.465 75 I HA 0.151 4.321 4.170 -0.000 0.000 0.291 75 I C -1.217 174.997 176.117 0.161 0.000 1.014 75 I CA -0.808 60.594 61.300 0.171 0.000 1.093 75 I CB 2.038 40.182 38.000 0.241 0.000 1.267 75 I HN -0.308 nan 8.210 nan 0.000 0.431 76 D N 9.263 129.686 120.400 0.038 0.000 2.308 76 D HA 0.292 4.932 4.640 -0.000 0.000 0.251 76 D C -2.223 173.948 176.300 -0.215 0.000 1.127 76 D CA -0.798 53.174 54.000 -0.047 0.000 0.876 76 D CB 1.168 41.944 40.800 -0.039 0.000 1.176 76 D HN 0.359 nan 8.370 nan 0.000 0.446 77 P HA 0.069 nan 4.420 nan 0.000 0.272 77 P C -0.505 176.599 177.300 -0.328 0.000 1.223 77 P CA -0.390 62.296 63.100 -0.689 0.000 0.784 77 P CB 1.020 32.196 31.700 -0.873 0.000 0.923 78 V N 4.759 124.505 119.914 -0.279 0.000 2.313 78 V HA 0.245 4.365 4.120 -0.000 0.000 0.278 78 V C -2.083 173.941 176.094 -0.116 0.000 1.017 78 V CA -1.949 60.254 62.300 -0.162 0.000 0.823 78 V CB 1.037 32.773 31.823 -0.145 0.000 1.010 78 V HN 0.532 nan 8.190 nan 0.000 0.443 79 P HA 0.094 nan 4.420 nan 0.000 0.269 79 P C -0.537 176.752 177.300 -0.018 0.000 1.215 79 P CA -0.176 62.902 63.100 -0.037 0.000 0.780 79 P CB 0.495 32.184 31.700 -0.019 0.000 0.898 80 Q N 2.188 121.992 119.800 0.006 0.000 2.288 80 Q HA 0.127 4.467 4.340 -0.000 0.000 0.258 80 Q C -0.420 175.598 176.000 0.031 0.000 0.957 80 Q CA -0.413 55.403 55.803 0.022 0.000 0.919 80 Q CB 0.125 28.888 28.738 0.041 0.000 1.185 80 Q HN 0.219 nan 8.270 nan 0.000 0.408 81 N N 3.750 122.463 118.700 0.021 0.000 2.521 81 N HA 0.064 4.804 4.740 -0.000 0.000 0.236 81 N C -0.840 174.687 175.510 0.028 0.000 1.067 81 N CA -0.146 52.916 53.050 0.020 0.000 0.939 81 N CB 0.843 39.335 38.487 0.008 0.000 1.201 81 N HN 0.551 nan 8.380 nan 0.000 0.511 82 D N 2.538 122.959 120.400 0.036 0.000 2.349 82 D HA 0.198 4.838 4.640 -0.000 0.000 0.214 82 D C 0.707 177.020 176.300 0.021 0.000 1.063 82 D CA 0.565 54.586 54.000 0.035 0.000 0.847 82 D CB 0.058 40.886 40.800 0.046 0.000 0.933 82 D HN 0.757 nan 8.370 nan 0.000 0.513 83 G N 2.020 110.830 108.800 0.017 0.000 2.707 83 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.686 83 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.686 83 G C -1.792 173.113 174.900 0.010 0.000 1.315 83 G CA -0.347 44.759 45.100 0.011 0.000 0.832 83 G HN -0.078 nan 8.290 nan 0.000 0.573 84 P HA 0.013 nan 4.420 nan 0.000 0.220 84 P C 0.357 177.659 177.300 0.003 0.000 1.152 84 P CA 0.969 64.072 63.100 0.005 0.000 0.812 84 P CB 0.152 31.855 31.700 0.004 0.000 0.792 85 N N 1.008 119.708 118.700 0.001 0.000 2.976 85 N HA 0.297 5.037 4.740 -0.000 0.000 0.255 85 N C -2.481 173.027 175.510 -0.003 0.000 1.312 85 N CA -1.143 51.906 53.050 -0.002 0.000 0.897 85 N CB 0.442 38.927 38.487 -0.003 0.000 1.184 85 N HN 0.164 nan 8.380 nan 0.000 0.497 86 P HA 0.038 nan 4.420 nan 0.000 0.268 86 P C -0.090 177.200 177.300 -0.016 0.000 1.208 86 P CA -0.256 62.840 63.100 -0.007 0.000 0.777 86 P CB 0.787 32.481 31.700 -0.009 0.000 0.875 87 V N -0.784 119.120 119.914 -0.016 0.000 2.914 87 V HA 0.508 4.628 4.120 -0.000 0.000 0.314 87 V C 0.435 176.511 176.094 -0.030 0.000 1.084 87 V CA -0.912 61.375 62.300 -0.021 0.000 0.963 87 V CB 1.587 33.402 31.823 -0.014 0.000 1.025 87 V HN 0.633 nan 8.190 nan 0.000 0.432 88 V N -1.039 118.852 119.914 -0.039 0.000 4.931 88 V HA -0.249 3.871 4.120 -0.000 0.000 0.254 88 V C 0.332 176.377 176.094 -0.080 0.000 0.620 88 V CA 1.707 63.974 62.300 -0.054 0.000 0.715 88 V CB -2.515 29.286 31.823 -0.037 0.000 0.589 88 V HN 1.518 nan 8.190 nan 0.000 0.982 89 Q N 0.634 120.378 119.800 -0.093 0.000 2.296 89 Q HA 0.589 4.929 4.340 -0.000 0.000 0.263 89 Q C 0.052 175.904 176.000 -0.247 0.000 1.026 89 Q CA -0.621 55.100 55.803 -0.137 0.000 0.912 89 Q CB 0.855 29.535 28.738 -0.097 0.000 1.198 89 Q HN 0.854 nan 8.270 nan 0.000 0.407 90 I N 4.866 125.176 120.570 -0.434 0.000 2.371 90 I HA 0.098 4.268 4.170 -0.000 0.000 0.290 90 I C 0.126 175.735 176.117 -0.847 0.000 1.028 90 I CA -0.639 60.271 61.300 -0.650 0.000 1.345 90 I CB 0.964 38.461 38.000 -0.840 0.000 1.407 90 I HN 0.564 nan 8.210 nan 0.000 0.501 91 I N 7.917 128.189 120.570 -0.496 0.000 2.270 91 I HA 0.075 4.245 4.170 -0.000 0.000 0.300 91 I C 0.120 176.053 176.117 -0.305 0.000 1.186 91 I CA -0.157 60.945 61.300 -0.329 0.000 1.431 91 I CB -1.577 36.320 38.000 -0.172 0.000 1.485 91 I HN 0.395 nan 8.210 nan 0.000 0.650 92 Y N 2.834 123.050 120.300 -0.139 0.000 2.550 92 Y HA 0.073 4.623 4.550 -0.000 0.000 0.343 92 Y C 1.651 177.527 175.900 -0.040 0.000 1.245 92 Y CA -0.189 57.805 58.100 -0.177 0.000 1.462 92 Y CB 0.381 38.783 38.460 -0.096 0.000 1.340 92 Y HN 0.571 nan 8.280 nan 0.000 0.604 93 S N -0.216 115.590 115.700 0.176 0.000 2.600 93 S HA -0.000 4.470 4.470 -0.000 0.000 0.265 93 S C 0.751 175.479 174.600 0.212 0.000 1.325 93 S CA -0.355 57.940 58.200 0.157 0.000 1.002 93 S CB 1.067 64.357 63.200 0.150 0.000 0.921 93 S HN 0.807 nan 8.310 nan 0.000 0.554 94 D N 0.644 121.140 120.400 0.159 0.000 2.117 94 D HA -0.098 4.542 4.640 -0.000 0.000 0.197 94 D C 1.723 178.133 176.300 0.183 0.000 0.987 94 D CA 1.562 55.656 54.000 0.156 0.000 0.829 94 D CB -0.148 40.723 40.800 0.118 0.000 0.961 94 D HN 0.672 nan 8.370 nan 0.000 0.460 95 K N -0.964 119.549 120.400 0.188 0.000 2.057 95 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 95 K C 2.078 178.799 176.600 0.202 0.000 1.049 95 K CA 0.847 57.253 56.287 0.197 0.000 0.931 95 K CB -0.312 32.276 32.500 0.147 0.000 0.714 95 K HN 0.180 nan 8.250 nan 0.000 0.440 96 F N 1.792 121.799 119.950 0.094 0.000 2.075 96 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 96 F C 2.573 178.419 175.800 0.076 0.000 1.113 96 F CA 1.431 59.490 58.000 0.098 0.000 1.218 96 F CB 0.008 39.066 39.000 0.097 0.000 0.984 96 F HN -0.143 nan 8.300 nan 0.000 0.472 97 R N 0.275 120.981 120.500 0.343 0.000 2.096 97 R HA -0.214 4.126 4.340 -0.000 0.000 0.235 97 R C 2.006 178.368 176.300 0.104 0.000 1.127 97 R CA 2.064 58.259 56.100 0.158 0.000 0.968 97 R CB -0.719 29.679 30.300 0.163 0.000 0.861 97 R HN 0.443 nan 8.270 nan 0.000 0.440 98 D N -0.490 119.988 120.400 0.130 0.000 2.092 98 D HA -0.158 4.482 4.640 -0.000 0.000 0.193 98 D C 1.831 178.171 176.300 0.066 0.000 0.994 98 D CA 1.733 55.818 54.000 0.143 0.000 0.828 98 D CB 0.031 40.929 40.800 0.164 0.000 0.963 98 D HN 0.075 nan 8.370 nan 0.000 0.450 99 V N -0.357 119.512 119.914 -0.074 0.000 2.287 99 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 99 V C 2.023 177.845 176.094 -0.454 0.000 1.053 99 V CA 1.732 63.798 62.300 -0.391 0.000 1.027 99 V CB -0.770 30.785 31.823 -0.446 0.000 0.646 99 V HN 0.339 nan 8.190 nan 0.000 0.447 100 Y N 0.077 120.197 120.300 -0.299 0.000 2.373 100 Y HA -0.136 4.414 4.550 -0.000 0.000 0.293 100 Y C 2.370 178.203 175.900 -0.112 0.000 1.129 100 Y CA 1.343 59.310 58.100 -0.222 0.000 1.226 100 Y CB -0.242 38.015 38.460 -0.338 0.000 1.000 100 Y HN 0.308 nan 8.280 nan 0.000 0.549 101 D N -1.290 119.101 120.400 -0.015 0.000 2.144 101 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 101 D C 1.596 177.745 176.300 -0.251 0.000 0.978 101 D CA 1.420 55.357 54.000 -0.106 0.000 0.833 101 D CB -0.309 40.425 40.800 -0.109 0.000 0.961 101 D HN 0.348 nan 8.370 nan 0.000 0.470 102 Y N -0.774 119.385 120.300 -0.234 0.000 2.365 102 Y HA -0.015 4.535 4.550 -0.000 0.000 0.293 102 Y C 1.978 177.714 175.900 -0.273 0.000 1.119 102 Y CA 0.222 58.143 58.100 -0.298 0.000 1.203 102 Y CB -0.293 37.803 38.460 -0.606 0.000 1.026 102 Y HN -0.079 nan 8.280 nan 0.000 0.549 103 F N 1.046 120.802 119.950 -0.323 0.000 2.134 103 F HA -0.172 4.355 4.527 -0.000 0.000 0.299 103 F C 2.203 177.854 175.800 -0.248 0.000 1.097 103 F CA 1.532 59.331 58.000 -0.334 0.000 1.264 103 F CB -0.323 38.364 39.000 -0.522 0.000 1.001 103 F HN -0.188 nan 8.300 nan 0.000 0.479 104 R N 0.099 120.427 120.500 -0.286 0.000 2.120 104 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 104 R C 2.433 178.527 176.300 -0.342 0.000 1.123 104 R CA 1.093 56.995 56.100 -0.329 0.000 0.975 104 R CB -0.732 29.493 30.300 -0.125 0.000 0.866 104 R HN 0.428 nan 8.270 nan 0.000 0.446 105 A N 0.831 123.488 122.820 -0.270 0.000 1.855 105 A HA -0.128 4.191 4.320 -0.000 0.000 0.215 105 A C 2.348 179.829 177.584 -0.172 0.000 1.191 105 A CA 1.687 53.609 52.037 -0.192 0.000 0.613 105 A CB -0.705 18.201 19.000 -0.157 0.000 0.829 105 A HN 0.236 nan 8.150 nan 0.000 0.442 106 V N -1.992 117.822 119.914 -0.166 0.000 2.427 106 V HA -0.167 3.952 4.120 -0.000 0.000 0.248 106 V C 2.312 178.177 176.094 -0.382 0.000 1.051 106 V CA 1.927 64.155 62.300 -0.120 0.000 1.048 106 V CB -1.055 30.811 31.823 0.071 0.000 0.666 106 V HN 0.341 nan 8.190 nan 0.000 0.456 107 L N 0.627 121.385 121.223 -0.775 0.000 2.027 107 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 107 L C 2.743 179.334 176.870 -0.464 0.000 1.074 107 L CA 2.578 56.841 54.840 -0.961 0.000 0.745 107 L CB -0.880 40.474 42.059 -1.174 0.000 0.898 107 L HN 0.534 nan 8.230 nan 0.000 0.433 108 Q N -0.604 118.992 119.800 -0.339 0.000 2.124 108 Q HA -0.215 4.124 4.340 -0.000 0.000 0.202 108 Q C 2.012 177.939 176.000 -0.122 0.000 0.977 108 Q CA 1.692 57.380 55.803 -0.191 0.000 0.850 108 Q CB -0.004 28.640 28.738 -0.157 0.000 0.901 108 Q HN 0.497 nan 8.270 nan 0.000 0.429 109 R N 0.172 120.605 120.500 -0.112 0.000 2.300 109 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 109 R C -0.116 176.179 176.300 -0.010 0.000 0.920 109 R CA 0.573 56.645 56.100 -0.047 0.000 1.046 109 R CB 0.210 30.494 30.300 -0.026 0.000 0.984 109 R HN 0.239 nan 8.270 nan 0.000 0.493 110 D N 2.252 122.638 120.400 -0.024 0.000 2.689 110 D HA -0.209 4.430 4.640 -0.000 0.000 0.237 110 D C -0.741 175.664 176.300 0.174 0.000 1.148 110 D CA 0.639 54.701 54.000 0.103 0.000 0.656 110 D CB -0.732 40.127 40.800 0.098 0.000 1.050 110 D HN 0.370 nan 8.370 nan 0.000 0.426 111 E N 0.969 121.281 120.200 0.186 0.000 2.070 111 E HA 0.053 4.402 4.350 -0.000 0.000 0.282 111 E C -0.031 176.697 176.600 0.214 0.000 1.104 111 E CA -0.559 55.936 56.400 0.158 0.000 0.876 111 E CB 0.394 30.160 29.700 0.110 0.000 1.055 111 E HN 0.109 nan 8.360 nan 0.000 0.401 112 R N 3.234 123.796 120.500 0.103 0.000 3.266 112 R HA 0.127 4.467 4.340 -0.000 0.000 0.224 112 R C -0.338 175.955 176.300 -0.012 0.000 1.525 112 R CA -0.149 55.959 56.100 0.013 0.000 1.364 112 R CB -0.326 29.959 30.300 -0.024 0.000 1.276 112 R HN 0.417 nan 8.270 nan 0.000 0.660 113 S N -1.449 114.261 115.700 0.017 0.000 2.677 113 S HA 0.271 4.741 4.470 -0.000 0.000 0.304 113 S C 0.936 175.544 174.600 0.014 0.000 1.108 113 S CA -0.851 57.341 58.200 -0.014 0.000 0.944 113 S CB 2.425 65.599 63.200 -0.042 0.000 1.127 113 S HN 0.255 nan 8.310 nan 0.000 0.511 114 E N 1.409 121.598 120.200 -0.018 0.000 2.106 114 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 114 E C 2.123 178.766 176.600 0.073 0.000 0.984 114 E CA 1.922 58.334 56.400 0.020 0.000 0.806 114 E CB -0.280 29.399 29.700 -0.035 0.000 0.750 114 E HN 0.751 nan 8.360 nan 0.000 0.458 115 R N 0.110 120.606 120.500 -0.006 0.000 2.096 115 R HA 0.033 4.373 4.340 -0.000 0.000 0.235 115 R C 2.290 178.773 176.300 0.306 0.000 1.127 115 R CA 1.389 57.513 56.100 0.040 0.000 0.968 115 R CB -0.662 29.404 30.300 -0.389 0.000 0.861 115 R HN 0.137 nan 8.270 nan 0.000 0.440 116 A N 1.141 124.108 122.820 0.245 0.000 1.898 116 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 116 A C 2.012 179.773 177.584 0.294 0.000 1.181 116 A CA 1.091 53.359 52.037 0.385 0.000 0.620 116 A CB -0.709 18.509 19.000 0.363 0.000 0.819 116 A HN 0.466 nan 8.150 nan 0.000 0.442 117 F N 0.891 120.870 119.950 0.048 0.000 2.095 117 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 117 F C 2.126 177.890 175.800 -0.060 0.000 1.104 117 F CA 2.129 60.104 58.000 -0.042 0.000 1.232 117 F CB -0.203 38.740 39.000 -0.094 0.000 0.987 117 F HN 0.125 nan 8.300 nan 0.000 0.475 118 K N -0.221 120.143 120.400 -0.060 0.000 2.097 118 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 118 K C 1.974 178.500 176.600 -0.124 0.000 1.049 118 K CA 1.409 57.585 56.287 -0.186 0.000 0.933 118 K CB -0.583 31.865 32.500 -0.087 0.000 0.717 118 K HN 0.288 nan 8.250 nan 0.000 0.442 119 L N 1.614 122.859 121.223 0.036 0.000 2.083 119 L HA -0.177 4.162 4.340 -0.000 0.000 0.209 119 L C 2.329 179.057 176.870 -0.238 0.000 1.083 119 L CA 2.216 57.012 54.840 -0.075 0.000 0.752 119 L CB -1.078 40.936 42.059 -0.074 0.000 0.899 119 L HN 0.293 nan 8.230 nan 0.000 0.433 120 T N -2.660 111.766 114.554 -0.214 0.000 2.803 120 T HA -0.283 4.067 4.350 -0.000 0.000 0.269 120 T C 2.069 176.480 174.700 -0.481 0.000 1.052 120 T CA 1.403 63.298 62.100 -0.343 0.000 1.136 120 T CB -0.646 68.065 68.868 -0.262 0.000 0.864 120 T HN 0.509 nan 8.240 nan 0.000 0.467 121 R N 1.257 121.474 120.500 -0.472 0.000 2.081 121 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 121 R C 1.742 177.879 176.300 -0.271 0.000 1.131 121 R CA 1.988 57.841 56.100 -0.412 0.000 0.960 121 R CB -0.401 29.644 30.300 -0.425 0.000 0.856 121 R HN 0.380 nan 8.270 nan 0.000 0.436 122 D N 0.245 120.501 120.400 -0.240 0.000 2.149 122 D HA -0.062 4.578 4.640 -0.000 0.000 0.201 122 D C 1.757 177.867 176.300 -0.316 0.000 0.972 122 D CA 1.323 55.207 54.000 -0.192 0.000 0.835 122 D CB -0.188 40.575 40.800 -0.061 0.000 0.966 122 D HN 0.384 nan 8.370 nan 0.000 0.476 123 A N 0.883 123.406 122.820 -0.494 0.000 1.933 123 A HA -0.131 4.188 4.320 -0.000 0.000 0.218 123 A C 2.337 179.660 177.584 -0.436 0.000 1.175 123 A CA 0.842 52.456 52.037 -0.706 0.000 0.628 123 A CB -0.671 17.679 19.000 -1.083 0.000 0.814 123 A HN 0.178 nan 8.150 nan 0.000 0.444 124 I N -0.735 119.566 120.570 -0.447 0.000 2.315 124 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 124 I C 2.538 178.562 176.117 -0.155 0.000 1.117 124 I CA 1.672 62.742 61.300 -0.383 0.000 1.404 124 I CB -0.247 37.392 38.000 -0.600 0.000 1.071 124 I HN 0.550 nan 8.210 nan 0.000 0.419 125 E N 1.368 121.488 120.200 -0.134 0.000 2.110 125 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 125 E C 2.318 178.907 176.600 -0.019 0.000 0.988 125 E CA 1.060 57.425 56.400 -0.058 0.000 0.804 125 E CB 0.020 29.680 29.700 -0.067 0.000 0.745 125 E HN 0.464 nan 8.360 nan 0.000 0.458 126 L N 0.074 121.272 121.223 -0.043 0.000 2.109 126 L HA -0.060 4.280 4.340 -0.000 0.000 0.207 126 L C 0.907 177.891 176.870 0.189 0.000 1.086 126 L CA 0.658 55.533 54.840 0.058 0.000 0.760 126 L CB 0.021 42.010 42.059 -0.116 0.000 0.910 126 L HN 0.118 nan 8.230 nan 0.000 0.437 127 N N -0.986 117.781 118.700 0.111 0.000 2.793 127 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 127 N C 0.108 175.681 175.510 0.106 0.000 1.308 127 N CA 0.192 53.332 53.050 0.151 0.000 0.781 127 N CB 1.224 39.822 38.487 0.185 0.000 1.439 127 N HN 0.017 nan 8.380 nan 0.000 0.562 128 A N 1.948 124.854 122.820 0.143 0.000 2.172 128 A HA 0.181 4.501 4.320 -0.000 0.000 0.216 128 A C 1.682 179.512 177.584 0.410 0.000 1.154 128 A CA 1.401 53.599 52.037 0.269 0.000 0.701 128 A CB -0.219 18.931 19.000 0.249 0.000 0.789 128 A HN 0.647 nan 8.150 nan 0.000 0.465 129 A N -0.378 122.603 122.820 0.268 0.000 2.251 129 A HA 0.094 4.414 4.320 -0.000 0.000 0.209 129 A C 0.969 178.726 177.584 0.287 0.000 1.187 129 A CA -0.133 52.071 52.037 0.278 0.000 0.823 129 A CB -0.345 18.781 19.000 0.210 0.000 0.846 129 A HN 0.397 nan 8.150 nan 0.000 0.486 130 N N 1.012 119.832 118.700 0.199 0.000 2.421 130 N HA 0.065 4.805 4.740 -0.000 0.000 0.260 130 N C 0.666 176.248 175.510 0.119 0.000 1.173 130 N CA -0.181 52.880 53.050 0.019 0.000 0.960 130 N CB 0.165 38.603 38.487 -0.082 0.000 1.273 130 N HN 0.535 nan 8.380 nan 0.000 0.497 131 Y N 1.852 122.323 120.300 0.284 0.000 2.421 131 Y HA -0.008 4.542 4.550 -0.000 0.000 0.292 131 Y C 1.803 177.906 175.900 0.338 0.000 1.136 131 Y CA 0.607 58.914 58.100 0.345 0.000 1.255 131 Y CB -0.722 37.864 38.460 0.209 0.000 0.991 131 Y HN 0.204 nan 8.280 nan 0.000 0.552 132 T N 0.462 114.866 114.554 -0.250 0.000 2.777 132 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 132 T C 2.041 176.900 174.700 0.265 0.000 1.040 132 T CA 1.664 63.800 62.100 0.059 0.000 1.141 132 T CB -0.596 68.242 68.868 -0.049 0.000 0.868 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N -0.182 119.725 119.914 -0.011 0.000 2.343 133 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 133 V C 2.073 178.192 176.094 0.042 0.000 1.051 133 V CA 1.393 63.576 62.300 -0.195 0.000 1.036 133 V CB -0.748 30.646 31.823 -0.715 0.000 0.654 133 V HN 0.593 nan 8.190 nan 0.000 0.451 134 W N -0.584 120.774 121.300 0.096 0.000 2.358 134 W HA -0.181 4.479 4.660 -0.000 0.000 0.303 134 W C 2.665 179.330 176.519 0.243 0.000 1.208 134 W CA 1.717 59.127 57.345 0.110 0.000 1.274 134 W CB -0.492 29.034 29.460 0.110 0.000 1.138 134 W HN 0.317 nan 8.180 nan 0.000 0.515 135 H N -0.919 118.445 119.070 0.490 0.000 2.353 135 H HA -0.225 4.331 4.556 -0.000 0.000 0.300 135 H C 2.042 177.624 175.328 0.425 0.000 1.090 135 H CA 1.976 58.284 56.048 0.433 0.000 1.327 135 H CB -0.735 29.265 29.762 0.396 0.000 1.383 135 H HN 0.158 nan 8.280 nan 0.000 0.508 136 F N 1.967 122.163 119.950 0.410 0.000 2.186 136 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 136 F C 2.976 178.920 175.800 0.240 0.000 1.090 136 F CA 1.460 59.654 58.000 0.323 0.000 1.307 136 F CB -0.432 38.791 39.000 0.372 0.000 1.019 136 F HN 0.054 nan 8.300 nan 0.000 0.489 137 R N 0.210 120.842 120.500 0.221 0.000 2.096 137 R HA -0.144 4.196 4.340 -0.000 0.000 0.235 137 R C 2.405 178.849 176.300 0.239 0.000 1.127 137 R CA 1.486 57.673 56.100 0.145 0.000 0.968 137 R CB -0.198 30.136 30.300 0.056 0.000 0.861 137 R HN 0.235 nan 8.270 nan 0.000 0.440 138 R N -0.301 120.371 120.500 0.287 0.000 2.115 138 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 138 R C 2.226 178.652 176.300 0.210 0.000 1.111 138 R CA 1.235 57.542 56.100 0.345 0.000 0.976 138 R CB -0.114 30.363 30.300 0.295 0.000 0.870 138 R HN 0.119 nan 8.270 nan 0.000 0.445 139 V N 1.523 121.446 119.914 0.016 0.000 2.407 139 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 139 V C 2.246 178.265 176.094 -0.125 0.000 1.055 139 V CA 1.571 63.836 62.300 -0.058 0.000 1.049 139 V CB -0.343 31.439 31.823 -0.069 0.000 0.662 139 V HN 0.283 nan 8.190 nan 0.000 0.455 140 L N -0.960 120.144 121.223 -0.199 0.000 2.109 140 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 140 L C 2.390 179.158 176.870 -0.171 0.000 1.086 140 L CA 1.227 55.947 54.840 -0.200 0.000 0.760 140 L CB -0.516 41.465 42.059 -0.131 0.000 0.910 140 L HN 0.285 nan 8.230 nan 0.000 0.437 141 L N 0.043 121.244 121.223 -0.038 0.000 2.042 141 L HA -0.274 4.065 4.340 -0.000 0.000 0.210 141 L C 2.730 179.511 176.870 -0.148 0.000 1.076 141 L CA 1.558 56.361 54.840 -0.063 0.000 0.749 141 L CB -0.431 41.778 42.059 0.249 0.000 0.893 141 L HN 0.277 nan 8.230 nan 0.000 0.432 142 K N -0.432 119.876 120.400 -0.154 0.000 2.021 142 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 142 K C 2.281 178.762 176.600 -0.198 0.000 1.047 142 K CA 1.428 57.561 56.287 -0.258 0.000 0.943 142 K CB 0.054 32.380 32.500 -0.288 0.000 0.725 142 K HN 0.081 nan 8.250 nan 0.000 0.439 143 S N 1.331 116.936 115.700 -0.159 0.000 2.374 143 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 143 S C 1.682 176.192 174.600 -0.149 0.000 1.037 143 S CA 1.292 59.411 58.200 -0.135 0.000 1.024 143 S CB -0.179 62.951 63.200 -0.116 0.000 0.861 143 S HN 0.293 nan 8.310 nan 0.000 0.456 144 L N 0.812 121.919 121.223 -0.194 0.000 2.591 144 L HA 0.157 4.497 4.340 -0.000 0.000 0.228 144 L C 0.246 176.992 176.870 -0.207 0.000 1.133 144 L CA 0.120 54.833 54.840 -0.212 0.000 0.880 144 L CB -0.501 41.375 42.059 -0.306 0.000 1.033 144 L HN 0.284 nan 8.230 nan 0.000 0.450 145 Q N 0.526 120.207 119.800 -0.197 0.000 2.451 145 Q HA -0.166 4.174 4.340 -0.000 0.000 0.305 145 Q C -0.400 175.496 176.000 -0.173 0.000 1.345 145 Q CA 0.454 56.153 55.803 -0.173 0.000 0.854 145 Q CB -1.035 27.623 28.738 -0.134 0.000 1.162 145 Q HN 0.312 nan 8.270 nan 0.000 0.440 146 K N 1.272 121.538 120.400 -0.223 0.000 2.319 146 K HA 0.058 4.378 4.320 -0.000 0.000 0.265 146 K C 0.237 176.774 176.600 -0.105 0.000 1.000 146 K CA -0.246 55.907 56.287 -0.223 0.000 0.943 146 K CB 0.391 32.658 32.500 -0.388 0.000 0.950 146 K HN 0.161 nan 8.250 nan 0.000 0.485 147 D N 2.984 123.350 120.400 -0.057 0.000 2.363 147 D HA -0.031 4.609 4.640 -0.000 0.000 0.263 147 D C 1.011 177.323 176.300 0.020 0.000 1.258 147 D CA 0.073 54.074 54.000 0.000 0.000 0.907 147 D CB 0.539 41.363 40.800 0.040 0.000 1.107 147 D HN 0.341 nan 8.370 nan 0.000 0.495 148 L N 3.919 125.127 121.223 -0.024 0.000 2.275 148 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 148 L C 2.073 178.895 176.870 -0.079 0.000 1.119 148 L CA 0.571 55.391 54.840 -0.034 0.000 0.790 148 L CB -0.367 41.658 42.059 -0.057 0.000 0.919 148 L HN 0.528 nan 8.230 nan 0.000 0.443 149 H N -0.569 118.533 119.070 0.054 0.000 2.428 149 H HA -0.120 4.436 4.556 -0.000 0.000 0.296 149 H C 2.071 177.428 175.328 0.048 0.000 1.062 149 H CA 1.180 57.250 56.048 0.037 0.000 1.350 149 H CB 0.273 30.048 29.762 0.022 0.000 1.403 149 H HN 0.300 nan 8.280 nan 0.000 0.533 150 E N 1.131 121.431 120.200 0.166 0.000 2.106 150 E HA -0.147 4.202 4.350 -0.000 0.000 0.192 150 E C 2.182 178.883 176.600 0.168 0.000 0.984 150 E CA 0.989 57.474 56.400 0.142 0.000 0.806 150 E CB 0.180 29.951 29.700 0.119 0.000 0.750 150 E HN 0.272 nan 8.360 nan 0.000 0.458 151 E N -0.670 119.635 120.200 0.175 0.000 2.150 151 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 151 E C 1.710 178.439 176.600 0.214 0.000 0.985 151 E CA 1.019 57.574 56.400 0.257 0.000 0.814 151 E CB -0.078 29.782 29.700 0.267 0.000 0.752 151 E HN 0.216 nan 8.360 nan 0.000 0.466 152 M N 0.616 120.275 119.600 0.098 0.000 2.175 152 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 152 M C 1.499 177.782 176.300 -0.028 0.000 1.063 152 M CA 1.128 56.427 55.300 -0.001 0.000 1.119 152 M CB -0.918 31.678 32.600 -0.007 0.000 1.377 152 M HN 0.165 nan 8.290 nan 0.000 0.415 153 N N -0.380 118.348 118.700 0.046 0.000 2.188 153 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 153 N C 1.661 177.203 175.510 0.053 0.000 1.018 153 N CA 1.093 54.162 53.050 0.031 0.000 0.858 153 N CB -0.657 37.873 38.487 0.072 0.000 0.989 153 N HN 0.409 nan 8.380 nan 0.000 0.426 154 Y N 1.421 121.725 120.300 0.007 0.000 2.133 154 Y HA -0.092 4.458 4.550 -0.000 0.000 0.287 154 Y C 2.249 178.147 175.900 -0.004 0.000 1.134 154 Y CA 0.994 59.105 58.100 0.018 0.000 1.133 154 Y CB -0.601 37.894 38.460 0.059 0.000 0.987 154 Y HN -0.096 nan 8.280 nan 0.000 0.502 155 I N 0.135 120.605 120.570 -0.167 0.000 2.454 155 I HA -0.237 3.933 4.170 -0.000 0.000 0.254 155 I C 2.139 178.007 176.117 -0.415 0.000 1.156 155 I CA 1.869 62.978 61.300 -0.317 0.000 1.433 155 I CB -0.824 37.101 38.000 -0.124 0.000 1.082 155 I HN 0.313 nan 8.210 nan 0.000 0.432 156 T N 0.583 114.902 114.554 -0.391 0.000 2.708 156 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 156 T C 1.963 176.554 174.700 -0.182 0.000 1.037 156 T CA 1.556 63.380 62.100 -0.459 0.000 1.146 156 T CB -0.521 68.130 68.868 -0.361 0.000 0.865 156 T HN 0.497 nan 8.240 nan 0.000 0.435 157 A N 1.364 124.087 122.820 -0.162 0.000 1.930 157 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 157 A C 2.222 179.712 177.584 -0.157 0.000 1.175 157 A CA 0.994 52.968 52.037 -0.106 0.000 0.627 157 A CB -0.587 18.370 19.000 -0.073 0.000 0.815 157 A HN 0.380 nan 8.150 nan 0.000 0.443 158 I N 0.171 120.562 120.570 -0.298 0.000 2.179 158 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 158 I C 2.434 178.429 176.117 -0.204 0.000 1.088 158 I CA 1.314 62.449 61.300 -0.276 0.000 1.357 158 I CB -1.211 36.553 38.000 -0.394 0.000 1.051 158 I HN 0.307 nan 8.210 nan 0.000 0.409 159 I N 0.465 120.874 120.570 -0.269 0.000 2.286 159 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 159 I C 2.477 178.522 176.117 -0.120 0.000 1.115 159 I CA 1.071 62.192 61.300 -0.299 0.000 1.392 159 I CB -0.382 37.325 38.000 -0.487 0.000 1.065 159 I HN 0.236 nan 8.210 nan 0.000 0.418 160 E N 0.872 121.051 120.200 -0.035 0.000 2.118 160 E HA -0.239 4.111 4.350 -0.000 0.000 0.195 160 E C 1.998 178.586 176.600 -0.019 0.000 0.992 160 E CA 1.344 57.739 56.400 -0.008 0.000 0.804 160 E CB -0.125 29.589 29.700 0.023 0.000 0.741 160 E HN 0.611 nan 8.360 nan 0.000 0.458 161 E N 0.221 120.400 120.200 -0.035 0.000 2.076 161 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 161 E C 0.501 177.096 176.600 -0.008 0.000 0.979 161 E CA 0.550 56.939 56.400 -0.020 0.000 0.807 161 E CB 0.217 29.901 29.700 -0.027 0.000 0.761 161 E HN 0.162 nan 8.360 nan 0.000 0.454 162 Q N 0.404 120.189 119.800 -0.024 0.000 3.122 162 Q HA 0.137 4.476 4.340 -0.000 0.000 0.282 162 Q C -2.164 173.832 176.000 -0.007 0.000 0.947 162 Q CA -1.234 54.568 55.803 -0.001 0.000 0.812 162 Q CB 1.482 30.226 28.738 0.010 0.000 1.333 162 Q HN 0.122 nan 8.270 nan 0.000 0.430 163 P HA -0.122 nan 4.420 nan 0.000 0.230 163 P C 0.187 177.685 177.300 0.330 0.000 1.158 163 P CA 0.848 64.061 63.100 0.188 0.000 0.769 163 P CB 0.340 32.145 31.700 0.175 0.000 0.807 164 K N -0.168 120.327 120.400 0.157 0.000 2.498 164 K HA 0.132 4.452 4.320 -0.000 0.000 0.207 164 K C 0.571 177.101 176.600 -0.117 0.000 1.033 164 K CA -0.327 56.031 56.287 0.118 0.000 1.138 164 K CB 0.129 32.722 32.500 0.155 0.000 0.860 164 K HN 0.028 nan 8.250 nan 0.000 0.490 165 N N 0.299 118.914 118.700 -0.141 0.000 2.430 165 N HA 0.066 4.806 4.740 -0.000 0.000 0.292 165 N C 0.343 175.709 175.510 -0.240 0.000 1.051 165 N CA -0.104 52.878 53.050 -0.112 0.000 0.917 165 N CB 0.757 39.236 38.487 -0.014 0.000 1.164 165 N HN -0.022 nan 8.380 nan 0.000 0.484 166 Y N 2.182 122.394 120.300 -0.146 0.000 2.200 166 Y HA -0.139 4.411 4.550 -0.000 0.000 0.290 166 Y C 2.125 177.997 175.900 -0.047 0.000 1.137 166 Y CA 1.300 59.362 58.100 -0.065 0.000 1.163 166 Y CB 0.149 38.632 38.460 0.037 0.000 0.988 166 Y HN 0.577 nan 8.280 nan 0.000 0.518 167 Q N -0.194 119.630 119.800 0.040 0.000 2.084 167 Q HA -0.150 4.189 4.340 -0.000 0.000 0.202 167 Q C 2.530 178.162 176.000 -0.613 0.000 0.978 167 Q CA 1.994 57.645 55.803 -0.254 0.000 0.844 167 Q CB -0.883 27.628 28.738 -0.379 0.000 0.898 167 Q HN 0.548 nan 8.270 nan 0.000 0.426 168 V N -3.168 116.394 119.914 -0.586 0.000 2.427 168 V HA -0.174 3.945 4.120 -0.000 0.000 0.248 168 V C 1.597 177.380 176.094 -0.517 0.000 1.051 168 V CA 1.452 63.324 62.300 -0.712 0.000 1.048 168 V CB -1.021 30.480 31.823 -0.536 0.000 0.666 168 V HN 0.355 nan 8.190 nan 0.000 0.456 169 W N 0.195 121.318 121.300 -0.295 0.000 2.418 169 W HA 0.024 4.684 4.660 -0.000 0.000 0.292 169 W C 2.685 179.085 176.519 -0.198 0.000 1.213 169 W CA 1.466 58.662 57.345 -0.248 0.000 1.283 169 W CB -0.535 28.827 29.460 -0.162 0.000 1.119 169 W HN 0.420 nan 8.180 nan 0.000 0.542 170 H N -1.551 117.514 119.070 -0.008 0.000 2.389 170 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 170 H C 2.059 177.288 175.328 -0.166 0.000 1.081 170 H CA 2.388 58.393 56.048 -0.072 0.000 1.345 170 H CB -0.443 29.292 29.762 -0.045 0.000 1.393 170 H HN 0.160 nan 8.280 nan 0.000 0.520 171 H N 0.202 119.013 119.070 -0.432 0.000 2.353 171 H HA -0.053 4.502 4.556 -0.000 0.000 0.300 171 H C 2.610 177.685 175.328 -0.421 0.000 1.090 171 H CA 1.972 57.736 56.048 -0.473 0.000 1.327 171 H CB -0.069 29.353 29.762 -0.566 0.000 1.383 171 H HN 0.251 nan 8.280 nan 0.000 0.508 172 R N 0.238 120.535 120.500 -0.339 0.000 2.081 172 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 172 R C 2.556 178.733 176.300 -0.205 0.000 1.131 172 R CA 1.665 57.578 56.100 -0.312 0.000 0.960 172 R CB -0.173 29.899 30.300 -0.380 0.000 0.856 172 R HN 0.327 nan 8.270 nan 0.000 0.436 173 R N 0.081 120.473 120.500 -0.179 0.000 2.081 173 R HA -0.107 4.233 4.340 -0.000 0.000 0.235 173 R C 2.003 178.063 176.300 -0.401 0.000 1.131 173 R CA 1.747 57.706 56.100 -0.234 0.000 0.960 173 R CB -0.268 29.721 30.300 -0.517 0.000 0.856 173 R HN 0.126 nan 8.270 nan 0.000 0.436 174 V N 1.552 121.080 119.914 -0.643 0.000 2.332 174 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 174 V C 2.407 177.994 176.094 -0.845 0.000 1.055 174 V CA 1.830 63.633 62.300 -0.829 0.000 1.038 174 V CB -0.434 30.744 31.823 -1.075 0.000 0.651 174 V HN 0.349 nan 8.190 nan 0.000 0.450 175 L N -0.493 120.331 121.223 -0.665 0.000 2.046 175 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 175 L C 2.486 179.305 176.870 -0.086 0.000 1.077 175 L CA 1.197 55.818 54.840 -0.365 0.000 0.747 175 L CB -0.764 41.119 42.059 -0.293 0.000 0.896 175 L HN 0.201 nan 8.230 nan 0.000 0.432 176 V N -0.127 119.782 119.914 -0.007 0.000 2.407 176 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 176 V C 2.367 178.644 176.094 0.306 0.000 1.055 176 V CA 1.758 64.158 62.300 0.166 0.000 1.049 176 V CB -0.486 31.543 31.823 0.344 0.000 0.662 176 V HN 0.453 nan 8.190 nan 0.000 0.455 177 E N -1.057 119.322 120.200 0.297 0.000 2.072 177 E HA -0.216 4.133 4.350 -0.000 0.000 0.191 177 E C 2.130 178.937 176.600 0.345 0.000 0.985 177 E CA 1.503 58.112 56.400 0.349 0.000 0.801 177 E CB -0.170 29.649 29.700 0.198 0.000 0.750 177 E HN 0.641 nan 8.360 nan 0.000 0.452 178 W N 0.693 122.038 121.300 0.074 0.000 2.358 178 W HA -0.069 4.591 4.660 -0.000 0.000 0.303 178 W C 1.944 178.476 176.519 0.021 0.000 1.208 178 W CA 0.723 58.083 57.345 0.024 0.000 1.274 178 W CB -0.748 28.694 29.460 -0.032 0.000 1.138 178 W HN 0.105 nan 8.180 nan 0.000 0.515 179 L N -0.041 121.331 121.223 0.248 0.000 2.418 179 L HA 0.049 4.388 4.340 -0.000 0.000 0.218 179 L C 0.953 177.912 176.870 0.148 0.000 1.125 179 L CA 0.360 55.273 54.840 0.122 0.000 0.835 179 L CB -0.430 41.637 42.059 0.013 0.000 0.953 179 L HN -0.177 nan 8.230 nan 0.000 0.454 180 R N 0.909 121.548 120.500 0.232 0.000 3.516 180 R HA -0.206 4.134 4.340 -0.000 0.000 0.271 180 R C -0.437 175.959 176.300 0.160 0.000 1.098 180 R CA 0.718 57.014 56.100 0.327 0.000 0.732 180 R CB -2.499 27.958 30.300 0.263 0.000 1.152 180 R HN 0.390 nan 8.270 nan 0.000 0.455 181 D N -0.103 120.294 120.400 -0.006 0.000 2.440 181 D HA 0.310 4.950 4.640 -0.000 0.000 0.252 181 D C -1.638 174.485 176.300 -0.296 0.000 1.180 181 D CA -1.910 52.020 54.000 -0.116 0.000 0.894 181 D CB 1.248 42.064 40.800 0.026 0.000 1.111 181 D HN -0.041 nan 8.370 nan 0.000 0.544 182 P HA 0.056 nan 4.420 nan 0.000 0.274 182 P C 0.895 178.010 177.300 -0.308 0.000 1.352 182 P CA -0.012 62.717 63.100 -0.619 0.000 0.947 182 P CB 0.340 31.254 31.700 -1.309 0.000 1.437 183 S N 0.263 115.844 115.700 -0.198 0.000 2.440 183 S HA -0.215 4.255 4.470 -0.000 0.000 0.240 183 S C 1.788 176.344 174.600 -0.074 0.000 1.014 183 S CA 1.173 59.304 58.200 -0.115 0.000 0.980 183 S CB -0.937 62.219 63.200 -0.074 0.000 0.775 183 S HN 0.278 nan 8.310 nan 0.000 0.499 184 Q N -0.361 119.406 119.800 -0.056 0.000 2.352 184 Q HA 0.151 4.491 4.340 -0.000 0.000 0.212 184 Q C 1.646 177.673 176.000 0.045 0.000 0.888 184 Q CA 0.023 55.821 55.803 -0.009 0.000 0.934 184 Q CB 0.190 28.921 28.738 -0.011 0.000 1.093 184 Q HN 0.485 nan 8.270 nan 0.000 0.523 185 E N 1.393 121.609 120.200 0.026 0.000 2.023 185 E HA -0.187 4.163 4.350 -0.000 0.000 0.196 185 E C 2.030 178.695 176.600 0.107 0.000 1.003 185 E CA 1.089 57.564 56.400 0.126 0.000 0.809 185 E CB -0.364 29.375 29.700 0.065 0.000 0.755 185 E HN 0.349 nan 8.360 nan 0.000 0.449 186 L N 0.745 121.953 121.223 -0.026 0.000 2.079 186 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 186 L C 2.686 179.481 176.870 -0.125 0.000 1.081 186 L CA 1.548 56.319 54.840 -0.116 0.000 0.752 186 L CB -0.450 41.508 42.059 -0.169 0.000 0.896 186 L HN 0.222 nan 8.230 nan 0.000 0.433 187 E N 0.084 120.255 120.200 -0.050 0.000 2.072 187 E HA -0.248 4.102 4.350 -0.000 0.000 0.190 187 E C 2.174 178.779 176.600 0.009 0.000 0.982 187 E CA 1.034 57.413 56.400 -0.034 0.000 0.803 187 E CB -0.098 29.602 29.700 -0.001 0.000 0.755 187 E HN 0.356 nan 8.360 nan 0.000 0.453 188 F N 1.578 121.500 119.950 -0.047 0.000 2.102 188 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 188 F C 1.916 177.712 175.800 -0.007 0.000 1.105 188 F CA 1.542 59.525 58.000 -0.028 0.000 1.239 188 F CB -0.295 38.691 39.000 -0.023 0.000 0.991 188 F HN -0.001 nan 8.300 nan 0.000 0.474 189 I N 0.570 121.058 120.570 -0.136 0.000 2.208 189 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 189 I C 2.718 178.654 176.117 -0.302 0.000 1.097 189 I CA 1.275 62.445 61.300 -0.217 0.000 1.363 189 I CB -1.110 36.860 38.000 -0.050 0.000 1.051 189 I HN 0.270 nan 8.210 nan 0.000 0.413 190 A N 0.413 123.081 122.820 -0.254 0.000 1.940 190 A HA -0.317 4.003 4.320 -0.000 0.000 0.219 190 A C 1.978 179.482 177.584 -0.132 0.000 1.176 190 A CA 2.423 54.357 52.037 -0.172 0.000 0.631 190 A CB -0.741 18.161 19.000 -0.164 0.000 0.814 190 A HN 0.491 nan 8.150 nan 0.000 0.446 191 D N -0.561 119.724 120.400 -0.192 0.000 2.117 191 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 191 D C 1.741 177.918 176.300 -0.205 0.000 0.982 191 D CA 1.102 55.000 54.000 -0.170 0.000 0.828 191 D CB -0.074 40.625 40.800 -0.167 0.000 0.967 191 D HN 0.282 nan 8.370 nan 0.000 0.464 192 I N 0.573 120.943 120.570 -0.335 0.000 2.226 192 I HA -0.189 3.981 4.170 -0.000 0.000 0.245 192 I C 2.295 178.322 176.117 -0.150 0.000 1.100 192 I CA 0.910 62.064 61.300 -0.243 0.000 1.374 192 I CB -0.999 36.859 38.000 -0.236 0.000 1.057 192 I HN 0.236 nan 8.210 nan 0.000 0.413 193 L N 0.406 121.513 121.223 -0.193 0.000 2.275 193 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 193 L C 2.052 178.884 176.870 -0.063 0.000 1.119 193 L CA 0.873 55.612 54.840 -0.168 0.000 0.790 193 L CB -0.660 41.227 42.059 -0.287 0.000 0.919 193 L HN 0.304 nan 8.230 nan 0.000 0.443 194 N N -0.128 118.540 118.700 -0.054 0.000 2.396 194 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 194 N C 1.814 177.315 175.510 -0.015 0.000 1.028 194 N CA 0.975 54.014 53.050 -0.020 0.000 0.893 194 N CB 0.212 38.688 38.487 -0.018 0.000 0.967 194 N HN 0.360 nan 8.380 nan 0.000 0.440 195 Q N -1.475 118.309 119.800 -0.026 0.000 2.297 195 Q HA 0.070 4.409 4.340 -0.000 0.000 0.203 195 Q C -0.519 175.486 176.000 0.009 0.000 0.931 195 Q CA 0.649 56.447 55.803 -0.009 0.000 0.885 195 Q CB 0.554 29.282 28.738 -0.016 0.000 0.991 195 Q HN 0.198 nan 8.270 nan 0.000 0.498 196 D N -0.970 119.435 120.400 0.009 0.000 2.323 196 D HA 0.252 4.892 4.640 -0.000 0.000 0.242 196 D C -0.381 175.947 176.300 0.046 0.000 1.347 196 D CA -0.238 53.784 54.000 0.038 0.000 0.988 196 D CB 1.068 41.898 40.800 0.050 0.000 1.314 196 D HN 0.060 nan 8.370 nan 0.000 0.564 197 A N 3.524 126.392 122.820 0.079 0.000 2.259 197 A HA -0.071 4.249 4.320 -0.000 0.000 0.212 197 A C 1.312 179.099 177.584 0.338 0.000 1.178 197 A CA 0.923 53.050 52.037 0.150 0.000 0.734 197 A CB -0.013 19.068 19.000 0.135 0.000 0.774 197 A HN 0.475 nan 8.150 nan 0.000 0.481 198 K N -0.202 120.356 120.400 0.263 0.000 2.469 198 K HA 0.089 4.408 4.320 -0.000 0.000 0.204 198 K C 0.033 176.808 176.600 0.293 0.000 1.047 198 K CA -0.441 56.044 56.287 0.329 0.000 1.072 198 K CB 0.254 32.867 32.500 0.189 0.000 0.863 198 K HN 0.306 nan 8.250 nan 0.000 0.530 199 N N 1.491 120.298 118.700 0.179 0.000 2.417 199 N HA -0.127 4.613 4.740 -0.000 0.000 0.272 199 N C 0.493 176.065 175.510 0.103 0.000 1.304 199 N CA 0.501 53.612 53.050 0.102 0.000 0.906 199 N CB 0.278 38.775 38.487 0.017 0.000 1.135 199 N HN 0.193 nan 8.380 nan 0.000 0.483 200 Y N 4.762 125.025 120.300 -0.061 0.000 2.181 200 Y HA -0.226 4.324 4.550 -0.000 0.000 0.288 200 Y C 2.127 177.822 175.900 -0.342 0.000 1.146 200 Y CA 1.691 59.692 58.100 -0.165 0.000 1.164 200 Y CB 0.033 38.306 38.460 -0.311 0.000 0.982 200 Y HN 0.711 nan 8.280 nan 0.000 0.515 201 H N -1.204 117.723 119.070 -0.239 0.000 2.387 201 H HA -0.097 4.459 4.556 -0.000 0.000 0.299 201 H C 2.317 176.955 175.328 -1.149 0.000 1.090 201 H CA 1.171 56.788 56.048 -0.717 0.000 1.332 201 H CB -0.623 28.486 29.762 -1.088 0.000 1.386 201 H HN 0.487 nan 8.280 nan 0.000 0.516 202 A N 0.853 123.109 122.820 -0.938 0.000 1.877 202 A HA -0.168 4.151 4.320 -0.000 0.000 0.216 202 A C 2.305 179.578 177.584 -0.518 0.000 1.186 202 A CA 1.237 52.725 52.037 -0.915 0.000 0.620 202 A CB -1.186 17.497 19.000 -0.528 0.000 0.822 202 A HN 0.431 nan 8.150 nan 0.000 0.443 203 W N -0.323 120.775 121.300 -0.336 0.000 2.363 203 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 203 W C 2.674 179.003 176.519 -0.317 0.000 1.212 203 W CA 1.437 58.610 57.345 -0.288 0.000 1.260 203 W CB -0.148 29.110 29.460 -0.336 0.000 1.131 203 W HN 0.496 nan 8.180 nan 0.000 0.530 204 Q N -0.481 119.229 119.800 -0.149 0.000 2.084 204 Q HA -0.298 4.041 4.340 -0.000 0.000 0.202 204 Q C 2.087 178.096 176.000 0.014 0.000 0.978 204 Q CA 2.035 57.766 55.803 -0.120 0.000 0.844 204 Q CB -0.373 28.299 28.738 -0.110 0.000 0.898 204 Q HN 0.383 nan 8.270 nan 0.000 0.426 205 H N 0.009 119.017 119.070 -0.103 0.000 2.387 205 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 205 H C 2.075 177.514 175.328 0.186 0.000 1.090 205 H CA 1.893 58.011 56.048 0.116 0.000 1.332 205 H CB 0.122 29.955 29.762 0.119 0.000 1.386 205 H HN 0.111 nan 8.280 nan 0.000 0.516 206 R N 0.045 120.582 120.500 0.062 0.000 2.081 206 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 206 R C 2.249 178.522 176.300 -0.046 0.000 1.131 206 R CA 1.848 57.944 56.100 -0.006 0.000 0.960 206 R CB 0.021 30.300 30.300 -0.035 0.000 0.856 206 R HN 0.530 nan 8.270 nan 0.000 0.436 207 Q N -1.057 118.686 119.800 -0.096 0.000 2.119 207 Q HA -0.223 4.117 4.340 -0.000 0.000 0.201 207 Q C 1.730 177.726 176.000 -0.007 0.000 0.972 207 Q CA 1.604 57.251 55.803 -0.260 0.000 0.847 207 Q CB -0.255 28.070 28.738 -0.688 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 1.103 122.340 121.300 -0.105 0.000 2.355 208 W HA -0.202 4.458 4.660 -0.000 0.000 0.309 208 W C 1.848 178.341 176.519 -0.043 0.000 1.206 208 W CA 1.368 58.683 57.345 -0.051 0.000 1.284 208 W CB -0.469 28.949 29.460 -0.069 0.000 1.145 208 W HN -0.181 nan 8.180 nan 0.000 0.502 209 V N 1.558 121.234 119.914 -0.397 0.000 2.287 209 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 209 V C 2.340 178.217 176.094 -0.363 0.000 1.053 209 V CA 2.285 64.266 62.300 -0.533 0.000 1.027 209 V CB -1.044 30.601 31.823 -0.296 0.000 0.646 209 V HN 0.244 nan 8.190 nan 0.000 0.447 210 I N -0.349 120.018 120.570 -0.338 0.000 2.163 210 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 210 I C 2.672 178.342 176.117 -0.745 0.000 1.085 210 I CA 2.140 63.119 61.300 -0.535 0.000 1.347 210 I CB -0.349 37.330 38.000 -0.535 0.000 1.044 210 I HN 0.386 nan 8.210 nan 0.000 0.408 211 Q N 0.713 120.235 119.800 -0.464 0.000 2.083 211 Q HA -0.265 4.075 4.340 -0.000 0.000 0.198 211 Q C 2.079 177.963 176.000 -0.192 0.000 0.969 211 Q CA 1.673 57.372 55.803 -0.173 0.000 0.838 211 Q CB 0.069 28.915 28.738 0.181 0.000 0.900 211 Q HN 0.314 nan 8.270 nan 0.000 0.436 212 E N -0.457 119.484 120.200 -0.431 0.000 2.106 212 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 212 E C 0.540 176.703 176.600 -0.729 0.000 0.984 212 E CA 1.281 57.301 56.400 -0.633 0.000 0.806 212 E CB -0.030 28.992 29.700 -1.129 0.000 0.750 212 E HN 0.446 nan 8.360 nan 0.000 0.458 213 F N 0.469 120.197 119.950 -0.371 0.000 2.639 213 F HA 0.371 4.898 4.527 -0.000 0.000 0.302 213 F C -0.093 175.591 175.800 -0.194 0.000 1.097 213 F CA -0.293 57.556 58.000 -0.250 0.000 1.294 213 F CB 0.250 39.087 39.000 -0.272 0.000 1.027 213 F HN -0.208 nan 8.300 nan 0.000 0.550 214 K N 1.250 121.586 120.400 -0.106 0.000 3.257 214 K HA -0.200 4.120 4.320 -0.000 0.000 0.270 214 K C -0.471 176.046 176.600 -0.138 0.000 0.984 214 K CA 0.275 56.529 56.287 -0.056 0.000 0.739 214 K CB -1.974 30.612 32.500 0.144 0.000 1.351 214 K HN 0.373 nan 8.250 nan 0.000 0.463 215 L N 0.121 121.110 121.223 -0.389 0.000 2.828 215 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 215 L C 0.927 177.631 176.870 -0.277 0.000 1.250 215 L CA -0.507 54.188 54.840 -0.242 0.000 1.125 215 L CB -0.315 41.621 42.059 -0.204 0.000 1.432 215 L HN 0.336 nan 8.230 nan 0.000 0.444 216 W N -0.798 120.498 121.300 -0.007 0.000 2.640 216 W HA 0.003 4.663 4.660 -0.000 0.000 0.268 216 W C 1.818 178.327 176.519 -0.016 0.000 1.263 216 W CA -0.193 57.143 57.345 -0.016 0.000 1.344 216 W CB -0.008 29.418 29.460 -0.056 0.000 1.093 216 W HN 0.327 nan 8.180 nan 0.000 0.603 217 D N 0.804 121.317 120.400 0.189 0.000 2.200 217 D HA -0.245 4.395 4.640 -0.000 0.000 0.192 217 D C 0.827 177.170 176.300 0.073 0.000 1.008 217 D CA 1.765 55.827 54.000 0.103 0.000 0.872 217 D CB -0.653 40.184 40.800 0.062 0.000 0.923 217 D HN 0.343 nan 8.370 nan 0.000 0.447 218 N N -0.946 117.792 118.700 0.063 0.000 2.177 218 N HA 0.058 4.797 4.740 -0.000 0.000 0.218 218 N C 0.931 176.498 175.510 0.095 0.000 1.182 218 N CA -0.104 52.980 53.050 0.057 0.000 0.882 218 N CB 0.793 39.297 38.487 0.029 0.000 1.052 218 N HN -0.036 nan 8.380 nan 0.000 0.519 219 E N 0.869 121.143 120.200 0.125 0.000 2.152 219 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 219 E C 1.533 178.251 176.600 0.197 0.000 0.983 219 E CA 0.623 57.139 56.400 0.193 0.000 0.818 219 E CB -0.007 29.831 29.700 0.229 0.000 0.758 219 E HN 0.239 nan 8.360 nan 0.000 0.467 220 L N 0.678 121.970 121.223 0.115 0.000 2.093 220 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 220 L C 1.918 178.790 176.870 0.005 0.000 1.085 220 L CA 1.754 56.614 54.840 0.033 0.000 0.755 220 L CB -0.424 41.621 42.059 -0.022 0.000 0.904 220 L HN 0.171 nan 8.230 nan 0.000 0.435 221 Q N -2.073 117.750 119.800 0.039 0.000 2.084 221 Q HA -0.259 4.081 4.340 -0.000 0.000 0.202 221 Q C 2.106 178.146 176.000 0.066 0.000 0.978 221 Q CA 1.942 57.761 55.803 0.027 0.000 0.844 221 Q CB -0.487 28.277 28.738 0.043 0.000 0.898 221 Q HN 0.565 nan 8.270 nan 0.000 0.426 222 Y N 1.055 121.355 120.300 0.001 0.000 2.181 222 Y HA -0.234 4.316 4.550 -0.000 0.000 0.288 222 Y C 2.083 177.997 175.900 0.023 0.000 1.146 222 Y CA 1.015 59.127 58.100 0.020 0.000 1.164 222 Y CB -0.323 38.166 38.460 0.048 0.000 0.982 222 Y HN -0.151 nan 8.280 nan 0.000 0.515 223 V N 0.559 120.470 119.914 -0.006 0.000 2.287 223 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 223 V C 2.094 178.047 176.094 -0.235 0.000 1.053 223 V CA 2.315 64.532 62.300 -0.139 0.000 1.027 223 V CB -0.673 31.091 31.823 -0.099 0.000 0.646 223 V HN 0.381 nan 8.190 nan 0.000 0.447 224 D N -0.725 119.559 120.400 -0.195 0.000 2.144 224 D HA -0.211 4.429 4.640 -0.000 0.000 0.199 224 D C 2.143 178.352 176.300 -0.153 0.000 0.984 224 D CA 1.457 55.340 54.000 -0.194 0.000 0.834 224 D CB -0.199 40.501 40.800 -0.167 0.000 0.955 224 D HN 0.590 nan 8.370 nan 0.000 0.465 225 Q N 0.313 120.022 119.800 -0.151 0.000 2.050 225 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 225 Q C 2.330 178.225 176.000 -0.174 0.000 0.980 225 Q CA 0.923 56.644 55.803 -0.136 0.000 0.840 225 Q CB -0.066 28.600 28.738 -0.119 0.000 0.898 225 Q HN 0.273 nan 8.270 nan 0.000 0.424 226 L N 0.431 121.489 121.223 -0.275 0.000 2.141 226 L HA -0.144 4.195 4.340 -0.000 0.000 0.209 226 L C 2.407 179.179 176.870 -0.165 0.000 1.094 226 L CA 0.567 55.272 54.840 -0.225 0.000 0.763 226 L CB -0.336 41.563 42.059 -0.266 0.000 0.908 226 L HN 0.338 nan 8.230 nan 0.000 0.437 227 L N -0.007 121.089 121.223 -0.211 0.000 2.201 227 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 227 L C 2.684 179.495 176.870 -0.099 0.000 1.105 227 L CA 1.072 55.785 54.840 -0.212 0.000 0.775 227 L CB -0.359 41.503 42.059 -0.330 0.000 0.913 227 L HN 0.270 nan 8.230 nan 0.000 0.440 228 K N 0.491 120.843 120.400 -0.080 0.000 2.097 228 K HA -0.181 4.139 4.320 -0.000 0.000 0.205 228 K C 1.845 178.428 176.600 -0.028 0.000 1.050 228 K CA 1.282 57.546 56.287 -0.038 0.000 0.938 228 K CB 0.132 32.611 32.500 -0.035 0.000 0.718 228 K HN 0.313 nan 8.250 nan 0.000 0.442 229 E N -0.105 120.071 120.200 -0.041 0.000 2.072 229 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 229 E C -0.032 176.565 176.600 -0.005 0.000 0.985 229 E CA 0.885 57.272 56.400 -0.022 0.000 0.801 229 E CB 0.232 29.914 29.700 -0.031 0.000 0.750 229 E HN 0.155 nan 8.360 nan 0.000 0.452 230 D N -0.517 119.879 120.400 -0.007 0.000 2.319 230 D HA 0.001 4.640 4.640 -0.000 0.000 0.237 230 D C -0.104 176.216 176.300 0.035 0.000 1.353 230 D CA -0.173 53.840 54.000 0.022 0.000 0.992 230 D CB 1.414 42.235 40.800 0.035 0.000 1.368 230 D HN -0.100 nan 8.370 nan 0.000 0.564 231 V N 4.548 124.498 119.914 0.060 0.000 3.241 231 V HA -0.031 4.089 4.120 -0.000 0.000 0.269 231 V C 1.584 177.854 176.094 0.294 0.000 1.151 231 V CA 1.441 63.823 62.300 0.137 0.000 1.158 231 V CB -0.346 31.554 31.823 0.128 0.000 0.764 231 V HN 0.396 nan 8.190 nan 0.000 0.508 232 R N 0.391 120.999 120.500 0.180 0.000 2.359 232 R HA 0.143 4.483 4.340 -0.000 0.000 0.231 232 R C 0.657 177.060 176.300 0.172 0.000 0.913 232 R CA -0.171 56.029 56.100 0.166 0.000 1.075 232 R CB -0.174 30.182 30.300 0.093 0.000 1.087 232 R HN 0.333 nan 8.270 nan 0.000 0.515 233 N N 1.748 120.550 118.700 0.171 0.000 2.421 233 N HA -0.052 4.688 4.740 -0.000 0.000 0.260 233 N C 0.410 176.024 175.510 0.173 0.000 1.173 233 N CA 0.187 53.309 53.050 0.120 0.000 0.960 233 N CB 0.515 39.037 38.487 0.057 0.000 1.273 233 N HN 0.036 nan 8.380 nan 0.000 0.497 234 N N 1.604 120.392 118.700 0.147 0.000 2.205 234 N HA -0.107 4.632 4.740 -0.000 0.000 0.186 234 N C 1.077 176.588 175.510 0.002 0.000 1.015 234 N CA 1.274 54.406 53.050 0.136 0.000 0.862 234 N CB 0.238 38.760 38.487 0.057 0.000 0.986 234 N HN 0.364 nan 8.380 nan 0.000 0.429 235 S N -1.084 114.524 115.700 -0.153 0.000 2.402 235 S HA -0.053 4.417 4.470 -0.000 0.000 0.229 235 S C 1.911 176.042 174.600 -0.781 0.000 1.021 235 S CA 0.832 58.715 58.200 -0.528 0.000 0.974 235 S CB -0.098 62.682 63.200 -0.700 0.000 0.800 235 S HN 0.183 nan 8.310 nan 0.000 0.484 236 V N -0.330 119.289 119.914 -0.491 0.000 2.488 236 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 236 V C 1.799 177.676 176.094 -0.362 0.000 1.046 236 V CA 1.094 63.098 62.300 -0.493 0.000 1.053 236 V CB -0.764 30.859 31.823 -0.334 0.000 0.679 236 V HN 0.564 nan 8.190 nan 0.000 0.458 237 W N 0.689 121.854 121.300 -0.225 0.000 2.363 237 W HA -0.142 4.518 4.660 -0.000 0.000 0.296 237 W C 2.499 178.969 176.519 -0.081 0.000 1.212 237 W CA 1.625 58.853 57.345 -0.195 0.000 1.260 237 W CB -0.498 28.873 29.460 -0.148 0.000 1.131 237 W HN 0.304 nan 8.180 nan 0.000 0.530 238 N N 0.276 119.033 118.700 0.094 0.000 2.142 238 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 238 N C 1.721 177.300 175.510 0.115 0.000 1.023 238 N CA 1.683 54.788 53.050 0.092 0.000 0.852 238 N CB -0.344 38.098 38.487 -0.075 0.000 0.998 238 N HN 0.027 nan 8.380 nan 0.000 0.424 239 Q N 0.617 120.356 119.800 -0.100 0.000 2.170 239 Q HA -0.030 4.310 4.340 -0.000 0.000 0.203 239 Q C 2.072 178.204 176.000 0.220 0.000 0.976 239 Q CA 1.264 57.088 55.803 0.035 0.000 0.858 239 Q CB -0.190 28.445 28.738 -0.170 0.000 0.907 239 Q HN 0.339 nan 8.270 nan 0.000 0.433 240 R N -1.287 119.271 120.500 0.097 0.000 2.073 240 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 240 R C 2.041 178.523 176.300 0.304 0.000 1.134 240 R CA 1.639 57.795 56.100 0.093 0.000 0.952 240 R CB -0.484 29.735 30.300 -0.134 0.000 0.850 240 R HN 0.437 nan 8.270 nan 0.000 0.433 241 Y N 0.126 120.666 120.300 0.400 0.000 2.181 241 Y HA -0.262 4.288 4.550 -0.000 0.000 0.288 241 Y C 1.913 178.051 175.900 0.397 0.000 1.146 241 Y CA 1.866 60.282 58.100 0.528 0.000 1.164 241 Y CB -0.389 38.349 38.460 0.464 0.000 0.982 241 Y HN 0.138 nan 8.280 nan 0.000 0.515 242 F N -0.193 119.983 119.950 0.376 0.000 2.095 242 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 242 F C 2.078 178.023 175.800 0.242 0.000 1.104 242 F CA 2.006 60.191 58.000 0.309 0.000 1.232 242 F CB -0.932 38.232 39.000 0.272 0.000 0.987 242 F HN -0.104 nan 8.300 nan 0.000 0.475 243 V N 0.984 120.994 119.914 0.160 0.000 2.261 243 V HA -0.311 3.809 4.120 -0.000 0.000 0.246 243 V C 2.481 178.449 176.094 -0.210 0.000 1.047 243 V CA 2.265 64.591 62.300 0.044 0.000 1.015 243 V CB -0.681 31.251 31.823 0.182 0.000 0.642 243 V HN 0.387 nan 8.190 nan 0.000 0.446 244 I N 1.150 121.594 120.570 -0.210 0.000 2.202 244 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 244 I C 2.704 178.499 176.117 -0.536 0.000 1.091 244 I CA 1.809 62.851 61.300 -0.429 0.000 1.368 244 I CB -0.588 37.053 38.000 -0.598 0.000 1.058 244 I HN 0.477 nan 8.210 nan 0.000 0.410 245 S N 0.630 116.067 115.700 -0.439 0.000 2.419 245 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 245 S C 1.620 176.019 174.600 -0.334 0.000 1.016 245 S CA 1.175 59.188 58.200 -0.310 0.000 0.974 245 S CB -0.448 62.618 63.200 -0.223 0.000 0.786 245 S HN 0.451 nan 8.310 nan 0.000 0.492 246 N N 1.089 119.485 118.700 -0.507 0.000 2.299 246 N HA 0.095 4.835 4.740 -0.000 0.000 0.187 246 N C 1.317 176.278 175.510 -0.915 0.000 1.099 246 N CA 1.208 53.811 53.050 -0.745 0.000 0.867 246 N CB 0.511 38.312 38.487 -1.143 0.000 0.974 246 N HN 0.825 nan 8.380 nan 0.000 0.477 247 T N -2.356 111.780 114.554 -0.697 0.000 3.556 247 T HA -0.008 4.342 4.350 -0.000 0.000 0.204 247 T C 2.004 176.477 174.700 -0.379 0.000 0.896 247 T CA 0.951 62.705 62.100 -0.576 0.000 1.380 247 T CB -0.736 67.861 68.868 -0.452 0.000 1.584 247 T HN 0.043 nan 8.240 nan 0.000 0.411 248 T N -0.624 113.731 114.554 -0.331 0.000 2.978 248 T HA 0.457 4.806 4.350 -0.000 0.000 0.262 248 T C 1.440 175.983 174.700 -0.260 0.000 1.063 248 T CA 0.684 62.627 62.100 -0.262 0.000 1.140 248 T CB -1.097 67.626 68.868 -0.241 0.000 0.886 248 T HN 1.543 nan 8.240 nan 0.000 0.470 249 G N 0.332 108.925 108.800 -0.344 0.000 2.756 249 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.678 249 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.678 249 G C -0.276 174.424 174.900 -0.334 0.000 1.349 249 G CA -0.224 44.713 45.100 -0.272 0.000 0.847 249 G HN 0.330 nan 8.290 nan 0.000 0.548 250 Y N 0.365 120.596 120.300 -0.114 0.000 2.458 250 Y HA 0.209 4.758 4.550 -0.000 0.000 0.256 250 Y C 2.454 178.338 175.900 -0.026 0.000 1.159 250 Y CA 0.288 58.345 58.100 -0.073 0.000 1.261 250 Y CB 0.447 38.863 38.460 -0.072 0.000 1.119 250 Y HN 0.466 nan 8.280 nan 0.000 0.524 251 N N 0.093 118.843 118.700 0.084 0.000 2.396 251 N HA -0.126 4.614 4.740 -0.000 0.000 0.180 251 N C 0.194 175.726 175.510 0.038 0.000 1.028 251 N CA 0.779 53.867 53.050 0.065 0.000 0.893 251 N CB -0.072 38.437 38.487 0.036 0.000 0.967 251 N HN 0.305 nan 8.380 nan 0.000 0.440 252 D N 1.424 121.825 120.400 0.001 0.000 2.342 252 D HA 0.022 4.662 4.640 -0.000 0.000 0.260 252 D C 0.910 177.220 176.300 0.016 0.000 1.278 252 D CA -0.041 53.952 54.000 -0.011 0.000 0.910 252 D CB 0.622 41.391 40.800 -0.051 0.000 1.079 252 D HN 0.091 nan 8.370 nan 0.000 0.496 253 R N 2.908 123.427 120.500 0.033 0.000 2.159 253 R HA -0.159 4.181 4.340 -0.000 0.000 0.237 253 R C 1.904 178.229 176.300 0.042 0.000 1.131 253 R CA 1.339 57.472 56.100 0.055 0.000 0.982 253 R CB -0.038 30.295 30.300 0.055 0.000 0.868 253 R HN 0.460 nan 8.270 nan 0.000 0.453 254 A N 0.614 123.445 122.820 0.017 0.000 1.929 254 A HA -0.067 4.252 4.320 -0.000 0.000 0.216 254 A C 2.322 179.908 177.584 0.003 0.000 1.176 254 A CA 1.036 53.078 52.037 0.009 0.000 0.628 254 A CB -0.259 18.737 19.000 -0.006 0.000 0.816 254 A HN 0.098 nan 8.150 nan 0.000 0.444 255 V N -0.294 119.610 119.914 -0.017 0.000 2.358 255 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 255 V C 2.466 178.569 176.094 0.014 0.000 1.047 255 V CA 1.820 64.094 62.300 -0.044 0.000 1.035 255 V CB -0.746 31.002 31.823 -0.125 0.000 0.658 255 V HN 0.569 nan 8.190 nan 0.000 0.452 256 L N 0.624 121.884 121.223 0.063 0.000 2.046 256 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 256 L C 2.453 179.379 176.870 0.093 0.000 1.077 256 L CA 2.372 57.291 54.840 0.130 0.000 0.747 256 L CB -0.729 41.415 42.059 0.141 0.000 0.896 256 L HN 0.417 nan 8.230 nan 0.000 0.432 257 E N -0.077 120.166 120.200 0.070 0.000 2.077 257 E HA -0.271 4.079 4.350 -0.000 0.000 0.193 257 E C 2.442 179.081 176.600 0.064 0.000 0.989 257 E CA 1.589 58.024 56.400 0.059 0.000 0.800 257 E CB -0.358 29.372 29.700 0.050 0.000 0.746 257 E HN 0.445 nan 8.360 nan 0.000 0.452 258 R N 0.081 120.617 120.500 0.059 0.000 2.083 258 R HA -0.162 4.178 4.340 -0.000 0.000 0.237 258 R C 1.915 178.293 176.300 0.130 0.000 1.137 258 R CA 1.707 57.846 56.100 0.065 0.000 0.951 258 R CB -0.142 30.171 30.300 0.022 0.000 0.851 258 R HN 0.154 nan 8.270 nan 0.000 0.434 259 E N 0.101 120.397 120.200 0.160 0.000 2.072 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 259 E C 2.105 178.881 176.600 0.294 0.000 0.985 259 E CA 1.070 57.649 56.400 0.298 0.000 0.801 259 E CB -0.212 29.717 29.700 0.380 0.000 0.750 259 E HN 0.207 nan 8.360 nan 0.000 0.452 260 V N 1.764 121.767 119.914 0.147 0.000 2.358 260 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 260 V C 2.496 178.616 176.094 0.043 0.000 1.047 260 V CA 1.467 63.798 62.300 0.052 0.000 1.035 260 V CB -0.397 31.409 31.823 -0.029 0.000 0.658 260 V HN 0.194 nan 8.190 nan 0.000 0.452 261 Q N -0.888 118.953 119.800 0.068 0.000 2.050 261 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 261 Q C 2.161 178.205 176.000 0.073 0.000 0.980 261 Q CA 2.161 57.992 55.803 0.047 0.000 0.840 261 Q CB -0.572 28.202 28.738 0.059 0.000 0.898 261 Q HN 0.778 nan 8.270 nan 0.000 0.424 262 Y N 1.637 121.957 120.300 0.034 0.000 2.128 262 Y HA -0.245 4.305 4.550 -0.000 0.000 0.284 262 Y C 2.287 178.232 175.900 0.076 0.000 1.154 262 Y CA 2.175 60.304 58.100 0.048 0.000 1.149 262 Y CB -0.516 37.984 38.460 0.067 0.000 0.976 262 Y HN 0.083 nan 8.280 nan 0.000 0.505 263 T N 1.331 115.934 114.554 0.082 0.000 2.746 263 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 263 T C 2.077 176.629 174.700 -0.247 0.000 1.039 263 T CA 1.759 63.846 62.100 -0.020 0.000 1.142 263 T CB -0.583 68.385 68.868 0.167 0.000 0.866 263 T HN 0.324 nan 8.240 nan 0.000 0.444 264 L N 0.707 121.797 121.223 -0.223 0.000 2.083 264 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 264 L C 2.809 179.516 176.870 -0.272 0.000 1.083 264 L CA 1.253 55.912 54.840 -0.300 0.000 0.752 264 L CB -0.433 41.492 42.059 -0.223 0.000 0.899 264 L HN 0.241 nan 8.230 nan 0.000 0.433 265 E N 0.111 120.181 120.200 -0.218 0.000 2.106 265 E HA -0.217 4.132 4.350 -0.000 0.000 0.192 265 E C 2.181 178.645 176.600 -0.227 0.000 0.984 265 E CA 1.341 57.627 56.400 -0.191 0.000 0.806 265 E CB 0.007 29.620 29.700 -0.145 0.000 0.750 265 E HN 0.196 nan 8.360 nan 0.000 0.458 266 M N -0.047 119.366 119.600 -0.312 0.000 2.175 266 M HA -0.025 4.454 4.480 -0.000 0.000 0.264 266 M C 2.326 178.489 176.300 -0.228 0.000 1.063 266 M CA 1.097 56.247 55.300 -0.250 0.000 1.119 266 M CB -0.690 31.782 32.600 -0.212 0.000 1.377 266 M HN 0.218 nan 8.290 nan 0.000 0.415 267 I N 0.016 120.375 120.570 -0.351 0.000 2.252 267 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 267 I C 2.248 178.221 176.117 -0.240 0.000 1.102 267 I CA 1.216 62.252 61.300 -0.439 0.000 1.385 267 I CB -0.322 37.185 38.000 -0.821 0.000 1.064 267 I HN 0.314 nan 8.210 nan 0.000 0.414 268 K N 0.609 120.879 120.400 -0.216 0.000 2.148 268 K HA -0.098 4.221 4.320 -0.000 0.000 0.204 268 K C 2.063 178.643 176.600 -0.035 0.000 1.050 268 K CA 1.129 57.340 56.287 -0.126 0.000 0.942 268 K CB -0.077 32.342 32.500 -0.136 0.000 0.724 268 K HN 0.310 nan 8.250 nan 0.000 0.446 269 L N 0.352 121.542 121.223 -0.055 0.000 2.109 269 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 269 L C 0.585 177.469 176.870 0.023 0.000 1.086 269 L CA 0.669 55.502 54.840 -0.013 0.000 0.760 269 L CB 0.271 42.311 42.059 -0.032 0.000 0.910 269 L HN -0.096 nan 8.230 nan 0.000 0.437 270 V N -0.583 119.338 119.914 0.011 0.000 2.467 270 V HA 0.177 4.297 4.120 -0.000 0.000 0.260 270 V C -1.833 174.304 176.094 0.071 0.000 0.963 270 V CA -0.724 61.612 62.300 0.060 0.000 0.856 270 V CB 1.018 32.869 31.823 0.047 0.000 1.087 270 V HN -0.027 nan 8.190 nan 0.000 0.467 271 P HA -0.143 nan 4.420 nan 0.000 0.218 271 P C 0.772 178.157 177.300 0.141 0.000 1.146 271 P CA 1.535 64.731 63.100 0.160 0.000 0.813 271 P CB 0.077 31.903 31.700 0.210 0.000 0.778 272 H N -3.089 116.126 119.070 0.242 0.000 2.505 272 H HA 0.168 4.723 4.556 -0.000 0.000 0.289 272 H C 0.303 175.628 175.328 -0.006 0.000 1.052 272 H CA -0.367 55.825 56.048 0.239 0.000 1.156 272 H CB -0.739 29.183 29.762 0.267 0.000 1.507 272 H HN -0.006 nan 8.280 nan 0.000 0.548 273 N N 1.349 120.068 118.700 0.031 0.000 2.415 273 N HA -0.050 4.690 4.740 -0.000 0.000 0.246 273 N C 1.101 176.489 175.510 -0.202 0.000 1.078 273 N CA 0.038 53.048 53.050 -0.067 0.000 0.942 273 N CB 0.743 39.208 38.487 -0.036 0.000 1.140 273 N HN 0.370 nan 8.380 nan 0.000 0.501 274 E N 2.233 122.229 120.200 -0.339 0.000 2.153 274 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 274 E C 0.889 177.359 176.600 -0.217 0.000 0.988 274 E CA 0.939 57.111 56.400 -0.379 0.000 0.811 274 E CB 0.197 29.730 29.700 -0.278 0.000 0.746 274 E HN 0.655 nan 8.360 nan 0.000 0.466 275 S N 0.347 115.883 115.700 -0.273 0.000 2.359 275 S HA -0.222 4.248 4.470 -0.000 0.000 0.224 275 S C 2.011 176.100 174.600 -0.851 0.000 1.035 275 S CA 1.167 59.087 58.200 -0.467 0.000 1.018 275 S CB -0.302 62.618 63.200 -0.465 0.000 0.876 275 S HN 0.508 nan 8.310 nan 0.000 0.448 276 A N 0.350 122.599 122.820 -0.952 0.000 1.902 276 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 276 A C 1.852 179.093 177.584 -0.571 0.000 1.181 276 A CA 1.318 52.696 52.037 -1.099 0.000 0.623 276 A CB -1.061 17.474 19.000 -0.776 0.000 0.818 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.486 121.569 121.300 -0.362 0.000 2.358 277 W HA -0.154 4.506 4.660 -0.000 0.000 0.303 277 W C 2.128 178.618 176.519 -0.049 0.000 1.208 277 W CA 1.189 58.434 57.345 -0.166 0.000 1.274 277 W CB -0.285 29.105 29.460 -0.116 0.000 1.138 277 W HN 0.331 nan 8.180 nan 0.000 0.515 278 N N -0.894 117.868 118.700 0.104 0.000 2.188 278 N HA -0.220 4.520 4.740 -0.000 0.000 0.184 278 N C 1.353 176.888 175.510 0.041 0.000 1.018 278 N CA 1.376 54.465 53.050 0.065 0.000 0.858 278 N CB -1.093 37.391 38.487 -0.005 0.000 0.989 278 N HN 0.234 nan 8.380 nan 0.000 0.426 279 Y N 1.179 121.374 120.300 -0.176 0.000 2.200 279 Y HA -0.054 4.496 4.550 -0.000 0.000 0.290 279 Y C 2.163 178.055 175.900 -0.014 0.000 1.137 279 Y CA 0.754 58.802 58.100 -0.087 0.000 1.163 279 Y CB -0.439 37.937 38.460 -0.141 0.000 0.988 279 Y HN -0.031 nan 8.280 nan 0.000 0.518 280 L N 1.157 122.369 121.223 -0.019 0.000 2.012 280 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 280 L C 2.410 179.319 176.870 0.065 0.000 1.073 280 L CA 2.295 57.111 54.840 -0.041 0.000 0.748 280 L CB -0.930 41.071 42.059 -0.095 0.000 0.891 280 L HN 0.249 nan 8.230 nan 0.000 0.431 281 K N -1.069 119.474 120.400 0.238 0.000 2.097 281 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 281 K C 2.007 178.573 176.600 -0.058 0.000 1.050 281 K CA 1.171 57.537 56.287 0.132 0.000 0.938 281 K CB -0.571 31.961 32.500 0.054 0.000 0.718 281 K HN 0.472 nan 8.250 nan 0.000 0.442 282 G N 1.940 110.671 108.800 -0.116 0.000 2.440 282 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.218 282 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.218 282 G C 1.442 176.185 174.900 -0.262 0.000 1.154 282 G CA 1.182 46.159 45.100 -0.205 0.000 0.767 282 G HN 0.543 nan 8.290 nan 0.000 0.552 283 I N -2.383 117.961 120.570 -0.376 0.000 3.428 283 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 283 I C 1.749 177.699 176.117 -0.277 0.000 1.287 283 I CA 0.549 61.577 61.300 -0.453 0.000 1.396 283 I CB 0.028 37.629 38.000 -0.665 0.000 1.062 283 I HN 0.086 nan 8.210 nan 0.000 0.471 284 L N 0.606 121.714 121.223 -0.192 0.000 2.717 284 L HA 0.116 4.456 4.340 -0.000 0.000 0.239 284 L C 2.621 179.506 176.870 0.027 0.000 1.086 284 L CA 0.236 54.996 54.840 -0.132 0.000 0.897 284 L CB -0.249 41.656 42.059 -0.257 0.000 1.214 284 L HN 0.267 nan 8.230 nan 0.000 0.508 285 Q N 0.433 120.218 119.800 -0.026 0.000 2.096 285 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 285 Q C 0.972 176.985 176.000 0.022 0.000 0.982 285 Q CA 1.966 57.763 55.803 -0.010 0.000 0.850 285 Q CB -0.361 28.345 28.738 -0.054 0.000 0.901 285 Q HN 0.375 nan 8.270 nan 0.000 0.422 286 D N 0.565 120.976 120.400 0.019 0.000 2.117 286 D HA -0.105 4.535 4.640 -0.000 0.000 0.197 286 D C 2.074 178.409 176.300 0.058 0.000 0.987 286 D CA 0.909 54.929 54.000 0.034 0.000 0.829 286 D CB -0.101 40.719 40.800 0.033 0.000 0.961 286 D HN 0.235 nan 8.370 nan 0.000 0.460 287 R N 0.063 120.622 120.500 0.097 0.000 2.119 287 R HA 0.154 4.493 4.340 -0.000 0.000 0.222 287 R C 0.942 177.291 176.300 0.082 0.000 1.088 287 R CA 0.741 56.901 56.100 0.099 0.000 0.984 287 R CB -0.175 30.223 30.300 0.164 0.000 0.884 287 R HN 0.212 nan 8.270 nan 0.000 0.447 288 G N 0.212 109.091 108.800 0.131 0.000 3.326 288 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.681 288 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.681 288 G C 0.371 175.384 174.900 0.189 0.000 1.255 288 G CA -0.702 44.459 45.100 0.100 0.000 0.976 288 G HN 0.098 nan 8.290 nan 0.000 0.563 289 L N 1.525 122.841 121.223 0.155 0.000 2.187 289 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 289 L C 2.998 180.005 176.870 0.228 0.000 1.100 289 L CA 2.093 57.064 54.840 0.218 0.000 0.765 289 L CB -0.366 41.719 42.059 0.044 0.000 0.904 289 L HN 0.858 nan 8.230 nan 0.000 0.437 290 S N -1.274 114.492 115.700 0.111 0.000 2.561 290 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 290 S C 1.634 176.235 174.600 0.001 0.000 0.977 290 S CA 0.224 58.465 58.200 0.068 0.000 0.926 290 S CB -0.108 63.115 63.200 0.039 0.000 0.769 290 S HN 0.282 nan 8.310 nan 0.000 0.533 291 K N 0.739 121.084 120.400 -0.093 0.000 2.487 291 K HA 0.127 4.447 4.320 -0.000 0.000 0.192 291 K C -0.689 175.558 176.600 -0.588 0.000 1.027 291 K CA 0.347 56.414 56.287 -0.365 0.000 1.054 291 K CB -0.286 31.894 32.500 -0.534 0.000 0.824 291 K HN 0.635 nan 8.250 nan 0.000 0.510 292 Y N 1.399 121.726 120.300 0.044 0.000 2.747 292 Y HA 0.190 4.740 4.550 -0.000 0.000 0.362 292 Y C -1.464 174.465 175.900 0.048 0.000 1.026 292 Y CA -2.261 55.867 58.100 0.047 0.000 1.135 292 Y CB 0.850 39.345 38.460 0.058 0.000 1.175 292 Y HN -0.050 nan 8.280 nan 0.000 0.643 293 P HA -0.205 nan 4.420 nan 0.000 0.216 293 P C 0.655 178.009 177.300 0.090 0.000 1.150 293 P CA 1.557 64.707 63.100 0.083 0.000 0.843 293 P CB 0.592 32.319 31.700 0.044 0.000 0.787 294 N N -0.214 118.542 118.700 0.093 0.000 2.244 294 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 294 N C 1.832 177.381 175.510 0.065 0.000 1.016 294 N CA 0.498 53.590 53.050 0.071 0.000 0.866 294 N CB -1.002 37.523 38.487 0.063 0.000 0.980 294 N HN 0.131 nan 8.380 nan 0.000 0.430 295 L N 0.989 122.269 121.223 0.095 0.000 2.046 295 L HA -0.052 4.288 4.340 -0.000 0.000 0.208 295 L C 2.023 178.925 176.870 0.053 0.000 1.077 295 L CA 1.174 56.049 54.840 0.059 0.000 0.747 295 L CB -0.886 41.231 42.059 0.096 0.000 0.896 295 L HN 0.070 nan 8.230 nan 0.000 0.432 296 L N -0.047 121.229 121.223 0.088 0.000 2.012 296 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 296 L C 2.161 179.062 176.870 0.051 0.000 1.073 296 L CA 2.149 57.032 54.840 0.072 0.000 0.748 296 L CB -1.071 41.040 42.059 0.086 0.000 0.891 296 L HN 0.464 nan 8.230 nan 0.000 0.431 297 N N -1.231 117.500 118.700 0.051 0.000 2.069 297 N HA -0.246 4.494 4.740 -0.000 0.000 0.191 297 N C 1.766 177.289 175.510 0.021 0.000 1.031 297 N CA 1.532 54.605 53.050 0.039 0.000 0.852 297 N CB -0.184 38.325 38.487 0.036 0.000 1.018 297 N HN 0.558 nan 8.380 nan 0.000 0.423 298 Q N 0.684 120.488 119.800 0.007 0.000 2.084 298 Q HA -0.082 4.257 4.340 -0.000 0.000 0.202 298 Q C 2.211 178.195 176.000 -0.027 0.000 0.978 298 Q CA 0.951 56.743 55.803 -0.019 0.000 0.844 298 Q CB -0.062 28.651 28.738 -0.041 0.000 0.898 298 Q HN 0.440 nan 8.270 nan 0.000 0.426 299 L N 0.200 121.412 121.223 -0.018 0.000 2.093 299 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 299 L C 2.268 179.150 176.870 0.019 0.000 1.085 299 L CA 0.774 55.613 54.840 -0.001 0.000 0.755 299 L CB -0.363 41.704 42.059 0.013 0.000 0.904 299 L HN 0.264 nan 8.230 nan 0.000 0.435 300 L N -0.413 120.825 121.223 0.025 0.000 2.131 300 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 300 L C 2.118 179.008 176.870 0.033 0.000 1.092 300 L CA 0.987 55.849 54.840 0.037 0.000 0.759 300 L CB -0.523 41.567 42.059 0.052 0.000 0.903 300 L HN 0.313 nan 8.230 nan 0.000 0.435 301 D N -0.263 120.150 120.400 0.021 0.000 2.183 301 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 301 D C 2.162 178.476 176.300 0.023 0.000 0.969 301 D CA 0.882 54.893 54.000 0.019 0.000 0.842 301 D CB 0.225 41.029 40.800 0.006 0.000 0.957 301 D HN 0.206 nan 8.370 nan 0.000 0.484 302 L N 0.740 121.967 121.223 0.007 0.000 2.446 302 L HA 0.016 4.356 4.340 -0.000 0.000 0.219 302 L C 2.306 179.238 176.870 0.105 0.000 1.116 302 L CA 0.623 55.465 54.840 0.003 0.000 0.844 302 L CB -0.771 41.209 42.059 -0.131 0.000 0.970 302 L HN 0.086 nan 8.230 nan 0.000 0.457 303 Q N 1.134 120.979 119.800 0.076 0.000 2.045 303 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 303 Q C -0.554 175.497 176.000 0.085 0.000 0.991 303 Q CA 2.452 58.301 55.803 0.077 0.000 0.851 303 Q CB -0.625 28.138 28.738 0.041 0.000 0.911 303 Q HN 0.286 nan 8.270 nan 0.000 0.418 304 P HA -0.156 nan 4.420 nan 0.000 0.218 304 P C 0.971 178.311 177.300 0.067 0.000 1.146 304 P CA 2.094 65.228 63.100 0.057 0.000 0.813 304 P CB -0.039 31.690 31.700 0.048 0.000 0.778 305 S N -2.708 113.073 115.700 0.136 0.000 2.505 305 S HA 0.059 4.529 4.470 -0.000 0.000 0.216 305 S C 0.586 175.165 174.600 -0.034 0.000 1.018 305 S CA -0.204 58.057 58.200 0.102 0.000 0.911 305 S CB -0.660 62.665 63.200 0.208 0.000 0.818 305 S HN 0.188 nan 8.310 nan 0.000 0.497 306 H N 0.879 119.969 119.070 0.033 0.000 2.616 306 H HA 0.494 5.050 4.556 -0.000 0.000 0.229 306 H C -0.660 174.672 175.328 0.007 0.000 1.418 306 H CA -0.776 55.294 56.048 0.037 0.000 1.248 306 H CB 0.285 30.082 29.762 0.058 0.000 1.822 306 H HN 0.125 nan 8.280 nan 0.000 0.522 307 S N 1.318 117.058 115.700 0.068 0.000 3.811 307 S HA 0.072 4.542 4.470 -0.000 0.000 0.205 307 S C 0.633 175.209 174.600 -0.040 0.000 1.445 307 S CA -0.346 57.856 58.200 0.004 0.000 1.097 307 S CB -0.638 62.556 63.200 -0.010 0.000 1.350 307 S HN 0.620 nan 8.310 nan 0.000 0.471 308 S N 2.161 117.821 115.700 -0.067 0.000 2.614 308 S HA 0.320 4.790 4.470 -0.000 0.000 0.265 308 S C -1.430 172.993 174.600 -0.295 0.000 1.303 308 S CA -1.127 56.989 58.200 -0.140 0.000 1.000 308 S CB 0.626 63.694 63.200 -0.220 0.000 0.935 308 S HN 0.231 nan 8.310 nan 0.000 0.551 309 P HA -0.087 nan 4.420 nan 0.000 0.223 309 P C 0.756 177.724 177.300 -0.553 0.000 1.151 309 P CA 1.201 64.013 63.100 -0.481 0.000 0.787 309 P CB -0.209 31.196 31.700 -0.491 0.000 0.788 310 Y N -0.164 119.876 120.300 -0.433 0.000 2.200 310 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 310 Y C 2.812 178.084 175.900 -1.047 0.000 1.137 310 Y CA 0.442 58.066 58.100 -0.793 0.000 1.163 310 Y CB -1.135 36.514 38.460 -1.353 0.000 0.988 310 Y HN -0.152 nan 8.280 nan 0.000 0.518 311 L N -0.340 120.351 121.223 -0.887 0.000 2.027 311 L HA -0.194 4.146 4.340 -0.000 0.000 0.206 311 L C 2.071 178.790 176.870 -0.252 0.000 1.074 311 L CA 1.072 55.538 54.840 -0.623 0.000 0.745 311 L CB -0.310 41.610 42.059 -0.231 0.000 0.898 311 L HN 0.191 nan 8.230 nan 0.000 0.433 312 I N 0.456 120.878 120.570 -0.246 0.000 2.226 312 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 312 I C 2.821 178.813 176.117 -0.209 0.000 1.100 312 I CA 1.551 62.728 61.300 -0.206 0.000 1.374 312 I CB -1.821 36.029 38.000 -0.250 0.000 1.057 312 I HN 0.333 nan 8.210 nan 0.000 0.413 313 A N 0.215 122.915 122.820 -0.200 0.000 1.930 313 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 313 A C 2.322 179.938 177.584 0.053 0.000 1.175 313 A CA 1.145 53.157 52.037 -0.041 0.000 0.627 313 A CB -1.043 18.070 19.000 0.187 0.000 0.815 313 A HN 0.348 nan 8.150 nan 0.000 0.443 314 F N 0.422 120.307 119.950 -0.107 0.000 2.134 314 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 314 F C 1.993 177.736 175.800 -0.095 0.000 1.097 314 F CA 1.537 59.514 58.000 -0.039 0.000 1.264 314 F CB -0.094 38.914 39.000 0.014 0.000 1.001 314 F HN 0.132 nan 8.300 nan 0.000 0.479 315 L N -0.961 120.288 121.223 0.043 0.000 2.046 315 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 315 L C 2.309 178.929 176.870 -0.416 0.000 1.077 315 L CA 0.946 55.638 54.840 -0.246 0.000 0.747 315 L CB -0.879 41.026 42.059 -0.258 0.000 0.896 315 L HN -0.012 nan 8.230 nan 0.000 0.432 316 V N -0.211 119.611 119.914 -0.153 0.000 2.343 316 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 316 V C 2.130 178.237 176.094 0.022 0.000 1.051 316 V CA 1.865 64.171 62.300 0.011 0.000 1.036 316 V CB -0.560 31.311 31.823 0.080 0.000 0.654 316 V HN 0.452 nan 8.190 nan 0.000 0.451 317 D N 0.087 120.465 120.400 -0.036 0.000 2.123 317 D HA -0.146 4.494 4.640 -0.000 0.000 0.196 317 D C 2.081 178.315 176.300 -0.109 0.000 0.992 317 D CA 1.427 55.373 54.000 -0.090 0.000 0.833 317 D CB -0.159 40.477 40.800 -0.274 0.000 0.954 317 D HN 0.410 nan 8.370 nan 0.000 0.455 318 I N 0.017 120.490 120.570 -0.161 0.000 2.202 318 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 318 I C 2.331 178.456 176.117 0.014 0.000 1.091 318 I CA 1.025 62.273 61.300 -0.086 0.000 1.368 318 I CB -0.403 37.535 38.000 -0.102 0.000 1.058 318 I HN 0.046 nan 8.210 nan 0.000 0.410 319 Y N 1.194 121.501 120.300 0.012 0.000 2.165 319 Y HA -0.270 4.279 4.550 -0.000 0.000 0.286 319 Y C 2.644 178.519 175.900 -0.042 0.000 1.155 319 Y CA 0.842 58.933 58.100 -0.015 0.000 1.164 319 Y CB -0.304 38.148 38.460 -0.014 0.000 0.978 319 Y HN 0.243 nan 8.280 nan 0.000 0.513 320 E N 0.193 120.475 120.200 0.137 0.000 2.058 320 E HA -0.269 4.081 4.350 -0.000 0.000 0.194 320 E C 1.574 178.198 176.600 0.040 0.000 0.997 320 E CA 1.647 58.094 56.400 0.079 0.000 0.801 320 E CB -0.253 29.494 29.700 0.079 0.000 0.746 320 E HN 0.424 nan 8.360 nan 0.000 0.450 321 D N 0.169 120.591 120.400 0.037 0.000 2.144 321 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 321 D C 1.974 178.281 176.300 0.012 0.000 0.978 321 D CA 1.011 55.027 54.000 0.027 0.000 0.833 321 D CB 0.083 40.900 40.800 0.027 0.000 0.961 321 D HN 0.061 nan 8.370 nan 0.000 0.470 322 M N -0.459 119.157 119.600 0.026 0.000 2.080 322 M HA -0.140 4.339 4.480 -0.000 0.000 0.260 322 M C 2.160 178.419 176.300 -0.068 0.000 1.068 322 M CA 1.127 56.434 55.300 0.011 0.000 1.109 322 M CB -0.259 32.385 32.600 0.074 0.000 1.342 322 M HN 0.112 nan 8.290 nan 0.000 0.405 323 L N -0.575 120.548 121.223 -0.167 0.000 2.191 323 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 323 L C 2.161 178.818 176.870 -0.355 0.000 1.103 323 L CA 0.790 55.368 54.840 -0.437 0.000 0.769 323 L CB -0.507 41.007 42.059 -0.910 0.000 0.908 323 L HN 0.246 nan 8.230 nan 0.000 0.438 324 E N 0.062 120.194 120.200 -0.113 0.000 2.435 324 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 324 E C 0.743 177.363 176.600 0.032 0.000 1.029 324 E CA 0.447 56.884 56.400 0.061 0.000 0.865 324 E CB 0.211 29.960 29.700 0.081 0.000 0.833 324 E HN 0.302 nan 8.360 nan 0.000 0.510 325 N N 1.222 119.919 118.700 -0.006 0.000 2.467 325 N HA 0.015 4.755 4.740 -0.000 0.000 0.278 325 N C -0.851 174.653 175.510 -0.010 0.000 1.306 325 N CA -0.015 53.034 53.050 -0.002 0.000 0.905 325 N CB 0.910 39.394 38.487 -0.005 0.000 1.236 325 N HN -0.019 nan 8.380 nan 0.000 0.509 326 Q N -0.417 119.376 119.800 -0.012 0.000 2.431 326 Q HA -0.182 4.158 4.340 -0.000 0.000 0.344 326 Q C 0.621 176.608 176.000 -0.022 0.000 1.384 326 Q CA 0.518 56.313 55.803 -0.013 0.000 0.984 326 Q CB -2.802 25.935 28.738 -0.001 0.000 1.204 326 Q HN 0.667 nan 8.270 nan 0.000 0.392 327 C N -2.010 117.269 119.300 -0.036 0.000 2.705 327 C HA 0.562 5.022 4.460 -0.000 0.000 0.365 327 C C 0.954 175.928 174.990 -0.028 0.000 1.353 327 C CA -0.974 58.028 59.018 -0.027 0.000 2.339 327 C CB 0.721 28.445 27.740 -0.027 0.000 2.576 327 C HN 0.530 nan 8.230 nan 0.000 0.716 328 D N 0.788 121.177 120.400 -0.019 0.000 2.313 328 D HA 0.182 4.822 4.640 -0.000 0.000 0.247 328 D C 0.203 176.486 176.300 -0.029 0.000 1.094 328 D CA 0.383 54.371 54.000 -0.020 0.000 0.925 328 D CB 0.240 41.033 40.800 -0.012 0.000 1.188 328 D HN 0.736 nan 8.370 nan 0.000 0.430 329 N N 1.924 120.605 118.700 -0.031 0.000 2.756 329 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 329 N C 0.875 176.348 175.510 -0.061 0.000 1.062 329 N CA 0.619 53.644 53.050 -0.042 0.000 0.696 329 N CB -0.719 37.743 38.487 -0.041 0.000 0.946 329 N HN 0.630 nan 8.380 nan 0.000 0.548 330 K N 0.742 121.108 120.400 -0.056 0.000 2.044 330 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 330 K C 1.345 177.899 176.600 -0.078 0.000 1.049 330 K CA 1.310 57.553 56.287 -0.072 0.000 0.927 330 K CB 0.160 32.630 32.500 -0.050 0.000 0.713 330 K HN 0.141 nan 8.250 nan 0.000 0.443 331 E N 1.038 121.204 120.200 -0.057 0.000 2.085 331 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 331 E C 1.766 178.318 176.600 -0.080 0.000 0.994 331 E CA 1.542 57.909 56.400 -0.055 0.000 0.801 331 E CB -0.433 29.243 29.700 -0.039 0.000 0.743 331 E HN 0.485 nan 8.360 nan 0.000 0.453 332 D N 0.156 120.503 120.400 -0.089 0.000 2.117 332 D HA -0.124 4.516 4.640 -0.000 0.000 0.197 332 D C 1.873 178.060 176.300 -0.188 0.000 0.987 332 D CA 0.720 54.653 54.000 -0.112 0.000 0.829 332 D CB 0.038 40.782 40.800 -0.092 0.000 0.961 332 D HN -0.006 nan 8.370 nan 0.000 0.460 333 I N 0.473 120.912 120.570 -0.219 0.000 2.226 333 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 333 I C 2.385 178.292 176.117 -0.351 0.000 1.100 333 I CA 0.641 61.717 61.300 -0.374 0.000 1.374 333 I CB -1.152 36.689 38.000 -0.266 0.000 1.057 333 I HN 0.227 nan 8.210 nan 0.000 0.413 334 L N 1.550 122.655 121.223 -0.196 0.000 2.042 334 L HA -0.220 4.119 4.340 -0.000 0.000 0.210 334 L C 2.276 179.076 176.870 -0.116 0.000 1.076 334 L CA 1.924 56.692 54.840 -0.121 0.000 0.749 334 L CB -1.067 40.959 42.059 -0.056 0.000 0.893 334 L HN 0.322 nan 8.230 nan 0.000 0.432 335 N N -0.286 118.341 118.700 -0.121 0.000 2.120 335 N HA -0.249 4.491 4.740 -0.000 0.000 0.188 335 N C 1.829 177.267 175.510 -0.119 0.000 1.024 335 N CA 1.647 54.638 53.050 -0.098 0.000 0.852 335 N CB -0.005 38.432 38.487 -0.084 0.000 1.003 335 N HN 0.474 nan 8.380 nan 0.000 0.424 336 K N 0.426 120.704 120.400 -0.203 0.000 2.057 336 K HA -0.046 4.274 4.320 -0.000 0.000 0.207 336 K C 2.198 178.724 176.600 -0.124 0.000 1.049 336 K CA 1.234 57.394 56.287 -0.213 0.000 0.931 336 K CB -0.141 32.101 32.500 -0.430 0.000 0.714 336 K HN 0.220 nan 8.250 nan 0.000 0.440 337 A N 1.433 124.157 122.820 -0.160 0.000 1.898 337 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 337 A C 2.117 179.716 177.584 0.024 0.000 1.181 337 A CA 1.202 53.274 52.037 0.059 0.000 0.620 337 A CB -0.612 18.430 19.000 0.070 0.000 0.819 337 A HN 0.148 nan 8.150 nan 0.000 0.442 338 L N -0.641 120.571 121.223 -0.017 0.000 2.093 338 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 338 L C 2.565 179.420 176.870 -0.026 0.000 1.085 338 L CA 1.516 56.347 54.840 -0.015 0.000 0.755 338 L CB -0.640 41.405 42.059 -0.023 0.000 0.904 338 L HN 0.489 nan 8.230 nan 0.000 0.435 339 E N 0.279 120.459 120.200 -0.034 0.000 2.077 339 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 339 E C 2.337 178.904 176.600 -0.054 0.000 0.989 339 E CA 1.054 57.430 56.400 -0.039 0.000 0.800 339 E CB -0.131 29.547 29.700 -0.036 0.000 0.746 339 E HN 0.474 nan 8.360 nan 0.000 0.452 340 L N 0.401 121.594 121.223 -0.050 0.000 2.093 340 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 340 L C 2.603 179.343 176.870 -0.217 0.000 1.085 340 L CA 0.572 55.344 54.840 -0.113 0.000 0.755 340 L CB -0.412 41.606 42.059 -0.070 0.000 0.904 340 L HN 0.302 nan 8.230 nan 0.000 0.435 341 C N -0.072 119.141 119.300 -0.146 0.000 2.425 341 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 341 C C 2.792 177.720 174.990 -0.102 0.000 1.280 341 C CA 1.036 59.976 59.018 -0.131 0.000 1.744 341 C CB -0.522 27.242 27.740 0.040 0.000 1.989 341 C HN 0.521 nan 8.230 nan 0.000 0.491 342 E N 1.098 121.257 120.200 -0.069 0.000 2.072 342 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 342 E C 1.850 178.404 176.600 -0.078 0.000 0.985 342 E CA 1.238 57.611 56.400 -0.045 0.000 0.801 342 E CB -0.407 29.274 29.700 -0.032 0.000 0.750 342 E HN 0.598 nan 8.360 nan 0.000 0.452 343 I N 0.134 120.634 120.570 -0.116 0.000 2.226 343 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 343 I C 2.188 178.197 176.117 -0.180 0.000 1.100 343 I CA 0.866 62.090 61.300 -0.127 0.000 1.374 343 I CB -0.199 37.723 38.000 -0.130 0.000 1.057 343 I HN 0.167 nan 8.210 nan 0.000 0.413 344 L N 0.292 121.325 121.223 -0.316 0.000 2.056 344 L HA -0.154 4.185 4.340 -0.000 0.000 0.207 344 L C 2.817 179.571 176.870 -0.192 0.000 1.078 344 L CA 1.318 55.886 54.840 -0.453 0.000 0.749 344 L CB -0.666 40.673 42.059 -1.201 0.000 0.901 344 L HN 0.203 nan 8.230 nan 0.000 0.433 345 A N -0.096 122.681 122.820 -0.072 0.000 1.930 345 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 345 A C 2.292 179.910 177.584 0.056 0.000 1.175 345 A CA 1.968 54.071 52.037 0.111 0.000 0.627 345 A CB -0.277 18.810 19.000 0.146 0.000 0.815 345 A HN 0.235 nan 8.150 nan 0.000 0.443 346 K N -0.864 119.539 120.400 0.005 0.000 2.284 346 K HA 0.087 4.407 4.320 -0.000 0.000 0.198 346 K C 1.657 178.250 176.600 -0.011 0.000 1.048 346 K CA 1.526 57.814 56.287 0.001 0.000 0.987 346 K CB 0.129 32.624 32.500 -0.008 0.000 0.800 346 K HN 0.585 nan 8.250 nan 0.000 0.486 347 E N -1.421 118.758 120.200 -0.034 0.000 2.940 347 E HA 0.044 4.394 4.350 -0.000 0.000 0.203 347 E C 0.981 177.551 176.600 -0.050 0.000 0.995 347 E CA -0.097 56.280 56.400 -0.038 0.000 1.396 347 E CB 0.333 30.007 29.700 -0.043 0.000 1.310 347 E HN -0.099 nan 8.360 nan 0.000 0.613 348 K N 0.589 120.937 120.400 -0.087 0.000 2.305 348 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 348 K C 0.075 176.615 176.600 -0.100 0.000 1.047 348 K CA 0.859 57.081 56.287 -0.110 0.000 0.976 348 K CB 0.285 32.687 32.500 -0.163 0.000 0.765 348 K HN 0.065 nan 8.250 nan 0.000 0.474 349 D N -0.050 120.316 120.400 -0.057 0.000 3.256 349 D HA 0.002 4.642 4.640 -0.000 0.000 0.332 349 D C 0.725 177.111 176.300 0.143 0.000 1.327 349 D CA 0.084 54.111 54.000 0.045 0.000 0.735 349 D CB 0.201 41.070 40.800 0.116 0.000 1.280 349 D HN 0.039 nan 8.370 nan 0.000 0.572 350 T N -1.727 112.874 114.554 0.078 0.000 2.849 350 T HA -0.200 4.149 4.350 -0.000 0.000 0.270 350 T C 1.942 176.702 174.700 0.101 0.000 1.066 350 T CA 0.600 62.754 62.100 0.090 0.000 1.130 350 T CB -0.182 68.714 68.868 0.046 0.000 0.864 350 T HN 0.243 nan 8.240 nan 0.000 0.481 351 I N 1.096 121.718 120.570 0.086 0.000 2.454 351 I HA 0.065 4.235 4.170 -0.000 0.000 0.254 351 I C 2.000 178.164 176.117 0.078 0.000 1.156 351 I CA 0.997 62.336 61.300 0.065 0.000 1.433 351 I CB -0.238 37.789 38.000 0.044 0.000 1.082 351 I HN 0.122 nan 8.210 nan 0.000 0.432 352 R N -0.256 120.330 120.500 0.144 0.000 2.609 352 R HA 0.102 4.442 4.340 -0.000 0.000 0.326 352 R C 1.759 178.198 176.300 0.232 0.000 1.090 352 R CA -0.136 56.042 56.100 0.129 0.000 1.072 352 R CB 0.051 30.391 30.300 0.066 0.000 1.330 352 R HN 0.233 nan 8.270 nan 0.000 0.572 353 K N 1.242 121.772 120.400 0.216 0.000 2.044 353 K HA -0.215 4.105 4.320 -0.000 0.000 0.210 353 K C 1.162 177.867 176.600 0.174 0.000 1.049 353 K CA 1.487 57.904 56.287 0.217 0.000 0.927 353 K CB 0.291 32.869 32.500 0.130 0.000 0.713 353 K HN 0.092 nan 8.250 nan 0.000 0.443 354 E N -0.188 120.079 120.200 0.112 0.000 2.110 354 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 354 E C 1.815 178.471 176.600 0.093 0.000 0.988 354 E CA 1.061 57.513 56.400 0.085 0.000 0.804 354 E CB -0.389 29.339 29.700 0.047 0.000 0.745 354 E HN 0.453 nan 8.360 nan 0.000 0.458 355 Y N -0.313 119.934 120.300 -0.087 0.000 2.163 355 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 355 Y C 2.054 177.872 175.900 -0.136 0.000 1.136 355 Y CA 1.689 59.673 58.100 -0.193 0.000 1.147 355 Y CB -0.707 37.480 38.460 -0.455 0.000 0.987 355 Y HN 0.012 nan 8.280 nan 0.000 0.509 356 W N 0.465 121.782 121.300 0.028 0.000 2.374 356 W HA -0.149 4.511 4.660 -0.000 0.000 0.288 356 W C 2.358 178.823 176.519 -0.090 0.000 1.218 356 W CA 0.609 57.903 57.345 -0.086 0.000 1.245 356 W CB -0.103 29.371 29.460 0.024 0.000 1.126 356 W HN -0.141 nan 8.180 nan 0.000 0.545 357 R N -0.390 120.212 120.500 0.170 0.000 2.075 357 R HA -0.186 4.154 4.340 -0.000 0.000 0.232 357 R C 1.897 178.224 176.300 0.046 0.000 1.126 357 R CA 1.417 57.576 56.100 0.100 0.000 0.963 357 R CB -1.656 28.700 30.300 0.093 0.000 0.858 357 R HN 0.390 nan 8.270 nan 0.000 0.435 358 Y N 1.454 121.695 120.300 -0.098 0.000 2.145 358 Y HA -0.166 4.384 4.550 -0.000 0.000 0.286 358 Y C 2.048 177.848 175.900 -0.168 0.000 1.145 358 Y CA 1.236 59.254 58.100 -0.137 0.000 1.148 358 Y CB -0.256 38.097 38.460 -0.177 0.000 0.981 358 Y HN -0.155 nan 8.280 nan 0.000 0.507 359 I N 0.611 120.944 120.570 -0.394 0.000 2.226 359 I HA -0.237 3.933 4.170 -0.000 0.000 0.245 359 I C 2.680 178.665 176.117 -0.220 0.000 1.100 359 I CA 1.593 62.653 61.300 -0.400 0.000 1.374 359 I CB -2.026 35.831 38.000 -0.238 0.000 1.057 359 I HN 0.443 nan 8.210 nan 0.000 0.413 360 G N 0.897 109.640 108.800 -0.095 0.000 2.446 360 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 360 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 360 G C 1.882 176.724 174.900 -0.097 0.000 1.168 360 G CA 0.406 45.476 45.100 -0.050 0.000 0.771 360 G HN 0.329 nan 8.290 nan 0.000 0.551 361 R N 0.386 120.804 120.500 -0.135 0.000 2.092 361 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 361 R C 3.001 179.181 176.300 -0.201 0.000 1.119 361 R CA 1.308 57.327 56.100 -0.135 0.000 0.970 361 R CB -0.370 29.871 30.300 -0.099 0.000 0.864 361 R HN 0.318 nan 8.270 nan 0.000 0.440 362 S N 1.510 116.995 115.700 -0.359 0.000 2.356 362 S HA -0.103 4.367 4.470 -0.000 0.000 0.223 362 S C 2.041 176.513 174.600 -0.213 0.000 1.032 362 S CA 1.079 59.059 58.200 -0.366 0.000 1.005 362 S CB -0.259 62.593 63.200 -0.579 0.000 0.867 362 S HN 0.197 nan 8.310 nan 0.000 0.449 363 L N 1.259 122.400 121.223 -0.137 0.000 2.043 363 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 363 L C 2.760 179.619 176.870 -0.019 0.000 1.075 363 L CA 1.435 56.278 54.840 0.005 0.000 0.752 363 L CB -0.554 41.535 42.059 0.050 0.000 0.891 363 L HN 0.377 nan 8.230 nan 0.000 0.432 364 Q N -0.708 119.058 119.800 -0.056 0.000 2.167 364 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 364 Q C 2.401 178.349 176.000 -0.085 0.000 0.970 364 Q CA 1.668 57.441 55.803 -0.050 0.000 0.855 364 Q CB -0.052 28.659 28.738 -0.046 0.000 0.911 364 Q HN 0.611 nan 8.270 nan 0.000 0.438 365 S N 0.192 115.819 115.700 -0.122 0.000 2.453 365 S HA -0.046 4.423 4.470 -0.000 0.000 0.231 365 S C 1.576 176.067 174.600 -0.181 0.000 1.005 365 S CA 0.662 58.787 58.200 -0.126 0.000 0.949 365 S CB 0.093 63.221 63.200 -0.119 0.000 0.774 365 S HN 0.217 nan 8.310 nan 0.000 0.510 366 K N -0.210 120.005 120.400 -0.308 0.000 2.335 366 K HA 0.190 4.510 4.320 -0.000 0.000 0.195 366 K C 0.597 176.788 176.600 -0.682 0.000 1.058 366 K CA 0.530 56.484 56.287 -0.555 0.000 0.988 366 K CB 0.168 32.163 32.500 -0.843 0.000 0.880 366 K HN 0.507 nan 8.250 nan 0.000 0.513 367 H N -1.039 118.011 119.070 -0.035 0.000 2.885 367 H HA 0.294 4.849 4.556 -0.000 0.000 0.254 367 H C 0.850 176.160 175.328 -0.031 0.000 1.185 367 H CA -0.238 55.793 56.048 -0.030 0.000 1.029 367 H CB 0.906 30.650 29.762 -0.029 0.000 1.743 367 H HN -0.061 nan 8.280 nan 0.000 0.632 368 S N 0.549 116.266 115.700 0.030 0.000 2.345 368 S HA -0.073 4.397 4.470 -0.000 0.000 0.220 368 S C 0.560 175.166 174.600 0.011 0.000 1.031 368 S CA 1.342 59.551 58.200 0.014 0.000 0.996 368 S CB 0.221 63.415 63.200 -0.010 0.000 0.882 368 S HN 0.613 nan 8.310 nan 0.000 0.445 369 T N 0.000 114.556 114.554 0.004 0.000 3.816 369 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 369 T CA 0.000 62.101 62.100 0.002 0.000 1.349 369 T CB 0.000 68.874 68.868 0.011 0.000 0.612 369 T HN 0.000 nan 8.240 nan 0.000 0.658