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 1d8d_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 0.000 175.809 175.800 0.016 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.006 39.000 0.011 0.000 1.145 56 L N 1.713 123.072 121.223 0.227 0.000 2.313 56 L HA 0.484 4.824 4.340 0.000 0.000 0.273 56 L C 0.001 176.987 176.870 0.193 0.000 1.028 56 L CA -0.254 54.666 54.840 0.135 0.000 0.871 56 L CB 0.860 42.961 42.059 0.070 0.000 1.242 56 L HN 0.208 nan 8.230 nan 0.000 0.434 57 S N 3.328 119.114 115.700 0.144 0.000 2.558 57 S HA 0.006 4.476 4.470 0.000 0.000 0.287 57 S C 1.398 176.068 174.600 0.116 0.000 1.321 57 S CA -0.284 57.983 58.200 0.112 0.000 1.048 57 S CB 0.352 63.587 63.200 0.058 0.000 0.844 57 S HN 0.736 nan 8.310 nan 0.000 0.512 58 L N 2.804 124.004 121.223 -0.038 0.000 2.265 58 L HA -0.051 4.290 4.340 0.000 0.000 0.215 58 L C 0.827 177.464 176.870 -0.388 0.000 1.117 58 L CA 1.969 56.575 54.840 -0.391 0.000 0.782 58 L CB -0.806 41.089 42.059 -0.272 0.000 0.914 58 L HN 0.719 nan 8.230 nan 0.000 0.441 59 D N -0.751 119.563 120.400 -0.143 0.000 2.369 59 D HA 0.016 4.656 4.640 0.000 0.000 0.211 59 D C 0.835 177.124 176.300 -0.018 0.000 1.077 59 D CA 0.075 54.023 54.000 -0.087 0.000 0.842 59 D CB 0.573 41.343 40.800 -0.050 0.000 0.947 59 D HN 0.114 nan 8.370 nan 0.000 0.509 60 S N 2.296 118.013 115.700 0.029 0.000 2.549 60 S HA 0.041 4.511 4.470 0.000 0.000 0.286 60 S C -1.057 173.589 174.600 0.076 0.000 1.314 60 S CA -1.005 57.233 58.200 0.063 0.000 1.062 60 S CB 1.235 64.495 63.200 0.100 0.000 0.865 60 S HN -0.028 nan 8.310 nan 0.000 0.498 61 P HA -0.060 nan 4.420 nan 0.000 0.222 61 P C 0.878 178.213 177.300 0.058 0.000 1.147 61 P CA 1.152 64.279 63.100 0.045 0.000 0.790 61 P CB -0.410 31.305 31.700 0.025 0.000 0.780 62 T N -5.405 109.183 114.554 0.055 0.000 3.163 62 T HA 0.064 4.414 4.350 0.000 0.000 0.252 62 T C 0.405 175.131 174.700 0.043 0.000 1.056 62 T CA -0.732 61.388 62.100 0.034 0.000 0.947 62 T CB -1.207 67.661 68.868 -0.000 0.000 1.016 62 T HN -0.029 nan 8.240 nan 0.000 0.554 63 Y N 1.974 122.256 120.300 -0.030 0.000 2.610 63 Y HA 0.400 4.950 4.550 0.000 0.000 0.332 63 Y C -0.476 175.394 175.900 -0.051 0.000 1.201 63 Y CA -0.324 57.751 58.100 -0.042 0.000 1.465 63 Y CB 0.464 38.909 38.460 -0.025 0.000 1.283 63 Y HN 0.027 nan 8.280 nan 0.000 0.563 64 V N 7.577 127.060 119.914 -0.719 0.000 2.680 64 V HA 0.277 4.397 4.120 0.000 0.000 0.309 64 V C -0.179 175.476 176.094 -0.732 0.000 1.052 64 V CA -1.285 60.713 62.300 -0.503 0.000 0.908 64 V CB 1.790 33.407 31.823 -0.343 0.000 1.001 64 V HN 0.708 nan 8.190 nan 0.000 0.431 65 L N 2.914 123.953 121.223 -0.307 0.000 2.483 65 L HA 0.125 4.465 4.340 0.000 0.000 0.275 65 L C 1.044 177.727 176.870 -0.312 0.000 1.220 65 L CA 0.088 54.829 54.840 -0.165 0.000 0.833 65 L CB 0.105 42.175 42.059 0.019 0.000 1.102 65 L HN 0.678 nan 8.230 nan 0.000 0.490 66 Y N 1.245 121.287 120.300 -0.431 0.000 2.207 66 Y HA -0.230 4.320 4.550 0.000 0.000 0.287 66 Y C 2.434 177.940 175.900 -0.657 0.000 1.156 66 Y CA 1.581 59.207 58.100 -0.790 0.000 1.182 66 Y CB -0.344 37.263 38.460 -1.422 0.000 0.979 66 Y HN 0.541 nan 8.280 nan 0.000 0.521 67 R N -0.256 120.167 120.500 -0.128 0.000 2.328 67 R HA -0.074 4.266 4.340 0.000 0.000 0.207 67 R C -0.018 176.302 176.300 0.033 0.000 1.056 67 R CA 1.590 57.755 56.100 0.108 0.000 1.016 67 R CB -0.224 30.211 30.300 0.226 0.000 0.872 67 R HN 0.168 nan 8.270 nan 0.000 0.471 68 D N 0.573 120.936 120.400 -0.061 0.000 2.440 68 D HA 0.112 4.752 4.640 0.000 0.000 0.216 68 D C -0.351 175.900 176.300 -0.082 0.000 1.150 68 D CA -0.019 53.949 54.000 -0.054 0.000 0.832 68 D CB 0.469 41.230 40.800 -0.064 0.000 0.992 68 D HN 0.179 nan 8.370 nan 0.000 0.502 69 R N 0.552 120.993 120.500 -0.099 0.000 2.255 69 R HA 0.549 4.889 4.340 0.000 0.000 0.326 69 R C 0.998 177.327 176.300 0.048 0.000 0.986 69 R CA -0.326 55.740 56.100 -0.056 0.000 0.847 69 R CB 1.723 31.970 30.300 -0.088 0.000 1.111 69 R HN -0.119 nan 8.270 nan 0.000 0.452 70 A N 3.611 126.444 122.820 0.021 0.000 1.873 70 A HA -0.226 4.094 4.320 0.000 0.000 0.218 70 A C 1.763 179.364 177.584 0.028 0.000 1.193 70 A CA 1.746 53.799 52.037 0.026 0.000 0.629 70 A CB -0.330 18.672 19.000 0.002 0.000 0.826 70 A HN 0.865 nan 8.150 nan 0.000 0.447 71 E N -1.513 118.684 120.200 -0.004 0.000 2.501 71 E HA -0.207 4.143 4.350 0.000 0.000 0.203 71 E C 0.731 177.200 176.600 -0.218 0.000 1.072 71 E CA 0.872 57.205 56.400 -0.112 0.000 0.885 71 E CB -0.404 29.197 29.700 -0.165 0.000 0.813 71 E HN 0.865 nan 8.360 nan 0.000 0.556 72 W N -0.362 120.923 121.300 -0.024 0.000 2.862 72 W HA 0.531 5.191 4.660 0.000 0.000 0.376 72 W C 1.974 178.547 176.519 0.090 0.000 1.028 72 W CA 0.091 57.454 57.345 0.030 0.000 1.757 72 W CB 0.609 30.037 29.460 -0.054 0.000 1.128 72 W HN 0.126 nan 8.180 nan 0.000 0.566 73 A N 0.846 123.792 122.820 0.210 0.000 2.024 73 A HA -0.240 4.080 4.320 0.000 0.000 0.220 73 A C 1.865 179.536 177.584 0.146 0.000 1.164 73 A CA 2.160 54.297 52.037 0.167 0.000 0.643 73 A CB -0.563 18.493 19.000 0.093 0.000 0.806 73 A HN 0.411 nan 8.150 nan 0.000 0.451 74 D N -0.674 119.796 120.400 0.117 0.000 2.317 74 D HA -0.028 4.612 4.640 0.000 0.000 0.211 74 D C 0.560 176.929 176.300 0.114 0.000 0.966 74 D CA 0.324 54.373 54.000 0.082 0.000 0.876 74 D CB -0.173 40.645 40.800 0.030 0.000 0.927 74 D HN 0.313 nan 8.370 nan 0.000 0.519 75 I N 1.948 122.645 120.570 0.212 0.000 2.385 75 I HA 0.172 4.342 4.170 0.000 0.000 0.294 75 I C -0.159 176.049 176.117 0.151 0.000 0.988 75 I CA -0.540 60.891 61.300 0.218 0.000 1.265 75 I CB 1.475 39.732 38.000 0.428 0.000 1.388 75 I HN -0.234 nan 8.210 nan 0.000 0.480 76 D N 7.780 128.195 120.400 0.025 0.000 2.232 76 D HA 0.355 4.995 4.640 0.000 0.000 0.242 76 D C -2.205 173.963 176.300 -0.221 0.000 1.093 76 D CA -1.190 52.773 54.000 -0.061 0.000 0.845 76 D CB 1.396 42.171 40.800 -0.041 0.000 1.124 76 D HN 0.181 nan 8.370 nan 0.000 0.467 77 P HA 0.049 nan 4.420 nan 0.000 0.269 77 P C -0.544 176.571 177.300 -0.309 0.000 1.215 77 P CA -0.356 62.363 63.100 -0.634 0.000 0.780 77 P CB 0.728 31.992 31.700 -0.727 0.000 0.898 78 V N 4.640 124.394 119.914 -0.266 0.000 2.313 78 V HA 0.283 4.403 4.120 0.000 0.000 0.278 78 V C -2.131 173.893 176.094 -0.117 0.000 1.017 78 V CA -1.928 60.277 62.300 -0.158 0.000 0.823 78 V CB 1.144 32.880 31.823 -0.145 0.000 1.010 78 V HN 0.527 nan 8.190 nan 0.000 0.443 79 P HA 0.098 nan 4.420 nan 0.000 0.269 79 P C -0.434 176.855 177.300 -0.018 0.000 1.215 79 P CA -0.224 62.854 63.100 -0.037 0.000 0.780 79 P CB 0.507 32.195 31.700 -0.020 0.000 0.898 80 Q N 2.026 121.832 119.800 0.009 0.000 2.313 80 Q HA 0.040 4.380 4.340 0.000 0.000 0.266 80 Q C -0.019 175.998 176.000 0.028 0.000 0.989 80 Q CA -0.196 55.622 55.803 0.025 0.000 0.890 80 Q CB 0.047 28.819 28.738 0.056 0.000 1.200 80 Q HN 0.201 nan 8.270 nan 0.000 0.396 81 N N 3.672 122.383 118.700 0.018 0.000 2.807 81 N HA 0.025 4.765 4.740 0.000 0.000 0.259 81 N C -0.878 174.646 175.510 0.024 0.000 1.149 81 N CA 0.009 53.068 53.050 0.015 0.000 1.042 81 N CB 0.443 38.933 38.487 0.005 0.000 1.367 81 N HN 0.544 nan 8.380 nan 0.000 0.516 82 D N 1.383 121.801 120.400 0.030 0.000 2.348 82 D HA 0.203 4.843 4.640 0.000 0.000 0.211 82 D C 0.868 177.179 176.300 0.018 0.000 0.998 82 D CA 0.876 54.894 54.000 0.030 0.000 0.873 82 D CB 0.004 40.827 40.800 0.039 0.000 0.925 82 D HN 0.671 nan 8.370 nan 0.000 0.524 83 G N 0.902 109.710 108.800 0.014 0.000 2.661 83 G HA2 -0.171 3.789 3.960 0.000 0.000 0.685 83 G HA3 -0.171 3.789 3.960 0.000 0.000 0.685 83 G C -1.631 173.274 174.900 0.007 0.000 1.298 83 G CA -0.297 44.809 45.100 0.009 0.000 0.855 83 G HN -0.038 nan 8.290 nan 0.000 0.560 84 P HA 0.034 nan 4.420 nan 0.000 0.217 84 P C 0.802 178.103 177.300 0.002 0.000 1.150 84 P CA 1.888 64.990 63.100 0.003 0.000 0.832 84 P CB -0.011 31.690 31.700 0.002 0.000 0.787 85 S N -0.652 115.048 115.700 0.000 0.000 2.279 85 S HA 0.517 4.987 4.470 0.000 0.000 0.176 85 S C -2.685 171.912 174.600 -0.004 0.000 1.554 85 S CA -1.386 56.812 58.200 -0.003 0.000 1.242 85 S CB 0.287 63.485 63.200 -0.003 0.000 1.163 85 S HN -0.067 nan 8.310 nan 0.000 0.449 86 P HA 0.280 nan 4.420 nan 0.000 0.267 86 P C -0.334 176.957 177.300 -0.015 0.000 1.201 86 P CA -0.438 62.658 63.100 -0.007 0.000 0.775 86 P CB 0.456 32.150 31.700 -0.009 0.000 0.854 87 V N -1.184 118.720 119.914 -0.016 0.000 2.914 87 V HA 0.499 4.619 4.120 0.000 0.000 0.314 87 V C 0.504 176.581 176.094 -0.029 0.000 1.084 87 V CA -0.840 61.448 62.300 -0.021 0.000 0.963 87 V CB 1.512 33.327 31.823 -0.014 0.000 1.025 87 V HN 0.671 nan 8.190 nan 0.000 0.432 88 V N -1.149 118.741 119.914 -0.039 0.000 4.614 88 V HA -0.258 3.862 4.120 0.000 0.000 0.246 88 V C 0.336 176.382 176.094 -0.080 0.000 0.564 88 V CA 1.709 63.977 62.300 -0.054 0.000 0.790 88 V CB -2.505 29.295 31.823 -0.038 0.000 0.747 88 V HN 1.576 nan 8.190 nan 0.000 1.119 89 Q N 0.614 120.361 119.800 -0.089 0.000 2.293 89 Q HA 0.584 4.924 4.340 0.000 0.000 0.263 89 Q C 0.076 175.938 176.000 -0.231 0.000 1.002 89 Q CA -0.551 55.176 55.803 -0.126 0.000 0.910 89 Q CB 0.806 29.491 28.738 -0.087 0.000 1.185 89 Q HN 0.852 nan 8.270 nan 0.000 0.401 90 I N 4.827 125.152 120.570 -0.409 0.000 2.371 90 I HA 0.106 4.276 4.170 0.000 0.000 0.290 90 I C 0.049 175.671 176.117 -0.824 0.000 1.028 90 I CA -0.670 60.238 61.300 -0.654 0.000 1.345 90 I CB 0.958 38.424 38.000 -0.890 0.000 1.407 90 I HN 0.588 nan 8.210 nan 0.000 0.501 91 I N 7.857 128.132 120.570 -0.490 0.000 2.227 91 I HA 0.101 4.271 4.170 0.000 0.000 0.297 91 I C 0.130 176.067 176.117 -0.300 0.000 1.173 91 I CA -0.273 60.838 61.300 -0.315 0.000 1.356 91 I CB -1.559 36.343 38.000 -0.163 0.000 1.485 91 I HN 0.391 nan 8.210 nan 0.000 0.604 92 Y N 2.661 122.884 120.300 -0.129 0.000 2.511 92 Y HA 0.074 4.624 4.550 0.000 0.000 0.347 92 Y C 1.662 177.536 175.900 -0.043 0.000 1.257 92 Y CA -0.135 57.864 58.100 -0.168 0.000 1.469 92 Y CB 0.367 38.759 38.460 -0.112 0.000 1.353 92 Y HN 0.552 nan 8.280 nan 0.000 0.617 93 S N 0.485 116.286 115.700 0.168 0.000 2.614 93 S HA 0.079 4.549 4.470 0.000 0.000 0.265 93 S C 0.915 175.640 174.600 0.208 0.000 1.303 93 S CA -0.811 57.479 58.200 0.150 0.000 1.000 93 S CB 1.116 64.397 63.200 0.135 0.000 0.935 93 S HN 0.757 nan 8.310 nan 0.000 0.551 94 E N 1.380 121.675 120.200 0.158 0.000 2.049 94 E HA -0.197 4.153 4.350 0.000 0.000 0.198 94 E C 1.944 178.657 176.600 0.189 0.000 1.007 94 E CA 1.580 58.075 56.400 0.158 0.000 0.809 94 E CB -0.334 29.441 29.700 0.125 0.000 0.749 94 E HN 0.677 nan 8.360 nan 0.000 0.450 95 K N -0.166 120.347 120.400 0.188 0.000 2.074 95 K HA -0.175 4.145 4.320 0.000 0.000 0.209 95 K C 2.084 178.802 176.600 0.197 0.000 1.048 95 K CA 1.383 57.786 56.287 0.192 0.000 0.926 95 K CB -0.341 32.224 32.500 0.109 0.000 0.713 95 K HN 0.068 nan 8.250 nan 0.000 0.444 96 F N 1.573 121.577 119.950 0.090 0.000 2.051 96 F HA -0.206 4.321 4.527 0.000 0.000 0.296 96 F C 2.682 178.521 175.800 0.065 0.000 1.122 96 F CA 1.424 59.482 58.000 0.097 0.000 1.201 96 F CB -0.037 39.022 39.000 0.097 0.000 0.978 96 F HN -0.123 nan 8.300 nan 0.000 0.472 97 R N 0.289 120.995 120.500 0.343 0.000 2.105 97 R HA -0.230 4.110 4.340 0.000 0.000 0.239 97 R C 1.950 178.316 176.300 0.109 0.000 1.135 97 R CA 2.162 58.354 56.100 0.153 0.000 0.967 97 R CB -0.723 29.676 30.300 0.165 0.000 0.861 97 R HN 0.468 nan 8.270 nan 0.000 0.442 98 D N -0.581 119.900 120.400 0.135 0.000 2.084 98 D HA -0.143 4.497 4.640 0.000 0.000 0.194 98 D C 1.869 178.206 176.300 0.061 0.000 0.990 98 D CA 1.591 55.679 54.000 0.146 0.000 0.826 98 D CB 0.041 40.950 40.800 0.182 0.000 0.971 98 D HN 0.062 nan 8.370 nan 0.000 0.453 99 V N -0.271 119.596 119.914 -0.078 0.000 2.287 99 V HA -0.258 3.862 4.120 0.000 0.000 0.248 99 V C 2.026 177.845 176.094 -0.458 0.000 1.053 99 V CA 1.732 63.785 62.300 -0.410 0.000 1.027 99 V CB -0.776 30.776 31.823 -0.452 0.000 0.646 99 V HN 0.345 nan 8.190 nan 0.000 0.447 100 Y N 0.145 120.275 120.300 -0.283 0.000 2.352 100 Y HA -0.163 4.387 4.550 0.000 0.000 0.292 100 Y C 2.403 178.233 175.900 -0.117 0.000 1.136 100 Y CA 1.473 59.445 58.100 -0.213 0.000 1.227 100 Y CB -0.222 38.054 38.460 -0.307 0.000 0.991 100 Y HN 0.321 nan 8.280 nan 0.000 0.545 101 D N -1.360 119.020 120.400 -0.032 0.000 2.144 101 D HA -0.167 4.473 4.640 0.000 0.000 0.200 101 D C 1.652 177.779 176.300 -0.288 0.000 0.978 101 D CA 1.354 55.275 54.000 -0.132 0.000 0.833 101 D CB -0.354 40.358 40.800 -0.147 0.000 0.961 101 D HN 0.352 nan 8.370 nan 0.000 0.470 102 Y N -0.608 119.524 120.300 -0.279 0.000 2.337 102 Y HA -0.051 4.500 4.550 0.000 0.000 0.293 102 Y C 2.036 177.727 175.900 -0.349 0.000 1.123 102 Y CA 0.360 58.229 58.100 -0.385 0.000 1.201 102 Y CB -0.282 37.729 38.460 -0.748 0.000 1.011 102 Y HN -0.083 nan 8.280 nan 0.000 0.545 103 F N 0.945 120.679 119.950 -0.360 0.000 2.134 103 F HA -0.169 4.358 4.527 0.000 0.000 0.299 103 F C 2.249 177.891 175.800 -0.263 0.000 1.097 103 F CA 1.499 59.287 58.000 -0.353 0.000 1.264 103 F CB -0.347 38.344 39.000 -0.514 0.000 1.001 103 F HN -0.189 nan 8.300 nan 0.000 0.479 104 R N 0.090 120.413 120.500 -0.295 0.000 2.105 104 R HA -0.160 4.180 4.340 0.000 0.000 0.239 104 R C 2.442 178.531 176.300 -0.351 0.000 1.135 104 R CA 1.235 57.144 56.100 -0.319 0.000 0.967 104 R CB -0.792 29.430 30.300 -0.130 0.000 0.861 104 R HN 0.426 nan 8.270 nan 0.000 0.442 105 A N 0.727 123.373 122.820 -0.291 0.000 1.873 105 A HA -0.132 4.189 4.320 0.000 0.000 0.215 105 A C 2.345 179.810 177.584 -0.199 0.000 1.186 105 A CA 1.743 53.653 52.037 -0.212 0.000 0.616 105 A CB -0.667 18.227 19.000 -0.177 0.000 0.823 105 A HN 0.242 nan 8.150 nan 0.000 0.442 106 V N -2.053 117.729 119.914 -0.219 0.000 2.427 106 V HA -0.155 3.965 4.120 0.000 0.000 0.248 106 V C 2.325 178.145 176.094 -0.457 0.000 1.051 106 V CA 1.810 64.006 62.300 -0.174 0.000 1.048 106 V CB -1.104 30.736 31.823 0.028 0.000 0.666 106 V HN 0.341 nan 8.190 nan 0.000 0.456 107 L N 0.522 121.224 121.223 -0.869 0.000 2.017 107 L HA -0.140 4.200 4.340 0.000 0.000 0.208 107 L C 2.709 179.282 176.870 -0.496 0.000 1.073 107 L CA 2.529 56.739 54.840 -1.050 0.000 0.745 107 L CB -0.869 40.471 42.059 -1.198 0.000 0.894 107 L HN 0.489 nan 8.230 nan 0.000 0.432 108 Q N -0.769 118.818 119.800 -0.357 0.000 2.084 108 Q HA -0.222 4.118 4.340 0.000 0.000 0.202 108 Q C 2.262 178.187 176.000 -0.125 0.000 0.978 108 Q CA 1.722 57.407 55.803 -0.196 0.000 0.844 108 Q CB -0.038 28.603 28.738 -0.162 0.000 0.898 108 Q HN 0.467 nan 8.270 nan 0.000 0.426 109 R N 0.068 120.498 120.500 -0.116 0.000 2.275 109 R HA -0.051 4.289 4.340 0.000 0.000 0.199 109 R C 0.035 176.327 176.300 -0.012 0.000 0.989 109 R CA 0.664 56.735 56.100 -0.048 0.000 1.016 109 R CB 0.238 30.523 30.300 -0.024 0.000 0.918 109 R HN 0.249 nan 8.270 nan 0.000 0.473 110 D N 1.718 122.102 120.400 -0.027 0.000 2.723 110 D HA -0.194 4.446 4.640 0.000 0.000 0.236 110 D C -0.700 175.705 176.300 0.175 0.000 1.138 110 D CA 0.708 54.771 54.000 0.104 0.000 0.676 110 D CB -0.958 39.905 40.800 0.105 0.000 1.069 110 D HN 0.402 nan 8.370 nan 0.000 0.430 111 E N 0.837 121.140 120.200 0.171 0.000 2.104 111 E HA 0.073 4.423 4.350 0.000 0.000 0.278 111 E C -0.023 176.720 176.600 0.239 0.000 1.127 111 E CA -0.241 56.256 56.400 0.161 0.000 0.897 111 E CB 0.388 30.160 29.700 0.120 0.000 1.043 111 E HN 0.198 nan 8.360 nan 0.000 0.410 112 R N 3.555 124.127 120.500 0.119 0.000 2.825 112 R HA 0.168 4.508 4.340 0.000 0.000 0.261 112 R C -0.548 175.750 176.300 -0.004 0.000 1.341 112 R CA -0.278 55.841 56.100 0.032 0.000 1.353 112 R CB 0.576 30.863 30.300 -0.021 0.000 1.191 112 R HN 0.442 nan 8.270 nan 0.000 0.590 113 S N -0.722 114.993 115.700 0.024 0.000 2.667 113 S HA 0.214 4.684 4.470 0.000 0.000 0.292 113 S C 0.758 175.364 174.600 0.010 0.000 1.126 113 S CA -0.966 57.226 58.200 -0.013 0.000 0.881 113 S CB 2.191 65.371 63.200 -0.034 0.000 1.132 113 S HN 0.352 nan 8.310 nan 0.000 0.492 114 E N 1.411 121.590 120.200 -0.035 0.000 2.077 114 E HA -0.175 4.175 4.350 0.000 0.000 0.193 114 E C 2.142 178.779 176.600 0.061 0.000 0.989 114 E CA 2.017 58.414 56.400 -0.005 0.000 0.800 114 E CB -0.266 29.386 29.700 -0.081 0.000 0.746 114 E HN 0.736 nan 8.360 nan 0.000 0.452 115 R N 0.012 120.500 120.500 -0.019 0.000 2.096 115 R HA 0.021 4.361 4.340 0.000 0.000 0.235 115 R C 2.269 178.755 176.300 0.311 0.000 1.127 115 R CA 1.400 57.520 56.100 0.034 0.000 0.968 115 R CB -0.616 29.471 30.300 -0.355 0.000 0.861 115 R HN 0.136 nan 8.270 nan 0.000 0.440 116 A N 1.060 124.045 122.820 0.276 0.000 1.930 116 A HA -0.114 4.206 4.320 0.000 0.000 0.217 116 A C 1.979 179.752 177.584 0.315 0.000 1.175 116 A CA 0.981 53.260 52.037 0.403 0.000 0.627 116 A CB -0.671 18.570 19.000 0.402 0.000 0.815 116 A HN 0.454 nan 8.150 nan 0.000 0.443 117 F N 0.950 120.938 119.950 0.063 0.000 2.069 117 F HA -0.163 4.364 4.527 0.000 0.000 0.298 117 F C 2.105 177.888 175.800 -0.028 0.000 1.113 117 F CA 2.179 60.163 58.000 -0.025 0.000 1.214 117 F CB -0.286 38.667 39.000 -0.079 0.000 0.978 117 F HN 0.131 nan 8.300 nan 0.000 0.474 118 K N -0.242 120.153 120.400 -0.009 0.000 2.147 118 K HA -0.172 4.148 4.320 0.000 0.000 0.205 118 K C 1.946 178.518 176.600 -0.046 0.000 1.049 118 K CA 1.411 57.636 56.287 -0.103 0.000 0.936 118 K CB -0.542 31.977 32.500 0.033 0.000 0.722 118 K HN 0.286 nan 8.250 nan 0.000 0.446 119 L N 1.444 122.723 121.223 0.093 0.000 2.083 119 L HA -0.165 4.175 4.340 0.000 0.000 0.209 119 L C 2.270 179.027 176.870 -0.189 0.000 1.083 119 L CA 2.134 56.968 54.840 -0.010 0.000 0.752 119 L CB -1.002 41.051 42.059 -0.010 0.000 0.899 119 L HN 0.292 nan 8.230 nan 0.000 0.433 120 T N -2.729 111.722 114.554 -0.173 0.000 2.833 120 T HA -0.262 4.088 4.350 0.000 0.000 0.269 120 T C 2.078 176.497 174.700 -0.469 0.000 1.054 120 T CA 1.307 63.217 62.100 -0.318 0.000 1.135 120 T CB -0.626 68.105 68.868 -0.229 0.000 0.869 120 T HN 0.485 nan 8.240 nan 0.000 0.466 121 R N 1.239 121.459 120.500 -0.465 0.000 2.096 121 R HA -0.142 4.198 4.340 0.000 0.000 0.235 121 R C 1.686 177.832 176.300 -0.257 0.000 1.127 121 R CA 1.954 57.810 56.100 -0.408 0.000 0.968 121 R CB -0.411 29.631 30.300 -0.429 0.000 0.861 121 R HN 0.356 nan 8.270 nan 0.000 0.440 122 D N 0.157 120.422 120.400 -0.225 0.000 2.162 122 D HA -0.041 4.599 4.640 0.000 0.000 0.203 122 D C 1.723 177.827 176.300 -0.327 0.000 0.967 122 D CA 1.323 55.215 54.000 -0.181 0.000 0.840 122 D CB -0.145 40.634 40.800 -0.036 0.000 0.972 122 D HN 0.375 nan 8.370 nan 0.000 0.482 123 A N 0.617 123.127 122.820 -0.517 0.000 1.933 123 A HA -0.114 4.206 4.320 0.000 0.000 0.218 123 A C 2.316 179.618 177.584 -0.470 0.000 1.175 123 A CA 0.795 52.365 52.037 -0.778 0.000 0.628 123 A CB -0.597 17.694 19.000 -1.180 0.000 0.814 123 A HN 0.174 nan 8.150 nan 0.000 0.444 124 I N -0.898 119.395 120.570 -0.460 0.000 2.286 124 I HA -0.201 3.969 4.170 0.000 0.000 0.245 124 I C 2.503 178.522 176.117 -0.163 0.000 1.104 124 I CA 1.634 62.699 61.300 -0.392 0.000 1.397 124 I CB -0.165 37.458 38.000 -0.629 0.000 1.072 124 I HN 0.406 nan 8.210 nan 0.000 0.417 125 E N 1.289 121.403 120.200 -0.143 0.000 2.118 125 E HA -0.217 4.133 4.350 0.000 0.000 0.195 125 E C 2.101 178.678 176.600 -0.038 0.000 0.992 125 E CA 1.503 57.863 56.400 -0.066 0.000 0.804 125 E CB -0.240 29.417 29.700 -0.072 0.000 0.741 125 E HN 0.421 nan 8.360 nan 0.000 0.458 126 L N -0.457 120.720 121.223 -0.076 0.000 2.109 126 L HA -0.027 4.313 4.340 0.000 0.000 0.207 126 L C 0.720 177.676 176.870 0.143 0.000 1.086 126 L CA 0.857 55.697 54.840 -0.000 0.000 0.760 126 L CB -0.032 41.906 42.059 -0.202 0.000 0.910 126 L HN 0.124 nan 8.230 nan 0.000 0.437 127 N N -0.867 117.882 118.700 0.082 0.000 2.701 127 N HA 0.223 4.963 4.740 0.000 0.000 0.258 127 N C 0.152 175.727 175.510 0.109 0.000 1.262 127 N CA 0.171 53.312 53.050 0.151 0.000 0.780 127 N CB 1.254 39.859 38.487 0.196 0.000 1.380 127 N HN 0.022 nan 8.380 nan 0.000 0.548 128 A N 1.915 124.821 122.820 0.144 0.000 2.172 128 A HA 0.150 4.470 4.320 0.000 0.000 0.216 128 A C 1.697 179.531 177.584 0.417 0.000 1.154 128 A CA 1.450 53.648 52.037 0.268 0.000 0.701 128 A CB -0.237 18.907 19.000 0.240 0.000 0.789 128 A HN 0.642 nan 8.150 nan 0.000 0.465 129 A N -0.408 122.578 122.820 0.277 0.000 2.251 129 A HA 0.093 4.413 4.320 0.000 0.000 0.209 129 A C 0.999 178.761 177.584 0.298 0.000 1.187 129 A CA -0.112 52.096 52.037 0.285 0.000 0.823 129 A CB -0.343 18.787 19.000 0.217 0.000 0.846 129 A HN 0.394 nan 8.150 nan 0.000 0.486 130 N N 1.073 119.902 118.700 0.215 0.000 2.466 130 N HA 0.042 4.782 4.740 0.000 0.000 0.263 130 N C 0.751 176.356 175.510 0.159 0.000 1.178 130 N CA -0.126 52.956 53.050 0.054 0.000 0.983 130 N CB 0.063 38.513 38.487 -0.061 0.000 1.331 130 N HN 0.552 nan 8.380 nan 0.000 0.500 131 Y N 1.846 122.317 120.300 0.285 0.000 2.274 131 Y HA -0.073 4.477 4.550 0.000 0.000 0.290 131 Y C 1.838 177.943 175.900 0.342 0.000 1.145 131 Y CA 0.874 59.180 58.100 0.343 0.000 1.203 131 Y CB -0.867 37.713 38.460 0.201 0.000 0.984 131 Y HN 0.202 nan 8.280 nan 0.000 0.533 132 T N 0.585 114.997 114.554 -0.236 0.000 2.746 132 T HA -0.151 4.199 4.350 0.000 0.000 0.267 132 T C 2.032 176.895 174.700 0.271 0.000 1.039 132 T CA 1.750 63.891 62.100 0.069 0.000 1.142 132 T CB -0.634 68.209 68.868 -0.041 0.000 0.866 132 T HN 0.297 nan 8.240 nan 0.000 0.444 133 V N -0.258 119.657 119.914 0.003 0.000 2.343 133 V HA -0.158 3.962 4.120 0.000 0.000 0.247 133 V C 2.070 178.172 176.094 0.014 0.000 1.051 133 V CA 1.375 63.552 62.300 -0.205 0.000 1.036 133 V CB -0.735 30.650 31.823 -0.729 0.000 0.654 133 V HN 0.603 nan 8.190 nan 0.000 0.451 134 W N -0.603 120.757 121.300 0.101 0.000 2.342 134 W HA -0.178 4.482 4.660 0.000 0.000 0.297 134 W C 2.603 179.275 176.519 0.254 0.000 1.213 134 W CA 1.743 59.162 57.345 0.124 0.000 1.251 134 W CB -0.463 29.076 29.460 0.131 0.000 1.136 134 W HN 0.328 nan 8.180 nan 0.000 0.526 135 H N -1.054 118.308 119.070 0.487 0.000 2.321 135 H HA -0.223 4.334 4.556 0.000 0.000 0.300 135 H C 2.090 177.668 175.328 0.416 0.000 1.087 135 H CA 1.980 58.285 56.048 0.429 0.000 1.319 135 H CB -0.653 29.346 29.762 0.394 0.000 1.379 135 H HN 0.141 nan 8.280 nan 0.000 0.501 136 F N 2.007 122.128 119.950 0.284 0.000 2.171 136 F HA -0.113 4.414 4.527 0.000 0.000 0.300 136 F C 2.955 178.861 175.800 0.178 0.000 1.090 136 F CA 1.481 59.610 58.000 0.215 0.000 1.293 136 F CB -0.438 38.766 39.000 0.340 0.000 1.013 136 F HN 0.044 nan 8.300 nan 0.000 0.486 137 R N 0.137 120.740 120.500 0.170 0.000 2.096 137 R HA -0.128 4.212 4.340 0.000 0.000 0.235 137 R C 2.395 178.821 176.300 0.209 0.000 1.127 137 R CA 1.391 57.560 56.100 0.115 0.000 0.968 137 R CB -0.164 30.165 30.300 0.047 0.000 0.861 137 R HN 0.235 nan 8.270 nan 0.000 0.440 138 R N -0.343 120.314 120.500 0.261 0.000 2.115 138 R HA -0.041 4.299 4.340 0.000 0.000 0.226 138 R C 2.224 178.625 176.300 0.170 0.000 1.100 138 R CA 1.140 57.444 56.100 0.340 0.000 0.980 138 R CB -0.098 30.418 30.300 0.360 0.000 0.875 138 R HN 0.106 nan 8.270 nan 0.000 0.445 139 V N 1.670 121.556 119.914 -0.048 0.000 2.295 139 V HA -0.239 3.881 4.120 0.000 0.000 0.246 139 V C 2.303 178.297 176.094 -0.167 0.000 1.049 139 V CA 1.677 63.901 62.300 -0.127 0.000 1.024 139 V CB -0.385 31.328 31.823 -0.184 0.000 0.648 139 V HN 0.281 nan 8.190 nan 0.000 0.447 140 L N -0.894 120.179 121.223 -0.250 0.000 2.093 140 L HA -0.166 4.174 4.340 0.000 0.000 0.208 140 L C 2.415 179.181 176.870 -0.174 0.000 1.085 140 L CA 1.315 56.022 54.840 -0.221 0.000 0.755 140 L CB -0.562 41.400 42.059 -0.161 0.000 0.904 140 L HN 0.299 nan 8.230 nan 0.000 0.435 141 L N -0.713 120.488 121.223 -0.036 0.000 2.042 141 L HA -0.216 4.124 4.340 0.000 0.000 0.210 141 L C 2.994 179.781 176.870 -0.138 0.000 1.076 141 L CA 1.140 55.951 54.840 -0.047 0.000 0.749 141 L CB -0.489 41.726 42.059 0.261 0.000 0.893 141 L HN 0.266 nan 8.230 nan 0.000 0.432 142 R N -0.761 119.646 120.500 -0.155 0.000 2.057 142 R HA -0.072 4.268 4.340 0.000 0.000 0.229 142 R C 2.503 178.684 176.300 -0.198 0.000 1.136 142 R CA 1.484 57.428 56.100 -0.260 0.000 0.952 142 R CB -1.174 28.946 30.300 -0.300 0.000 0.848 142 R HN 0.225 nan 8.270 nan 0.000 0.430 143 S N 0.933 116.535 115.700 -0.163 0.000 2.370 143 S HA -0.056 4.414 4.470 0.000 0.000 0.226 143 S C 1.811 176.321 174.600 -0.151 0.000 1.033 143 S CA 1.054 59.171 58.200 -0.140 0.000 1.011 143 S CB -0.089 63.036 63.200 -0.124 0.000 0.852 143 S HN 0.245 nan 8.310 nan 0.000 0.457 144 L N 1.159 122.267 121.223 -0.193 0.000 2.591 144 L HA 0.216 4.556 4.340 0.000 0.000 0.228 144 L C 0.330 177.077 176.870 -0.206 0.000 1.133 144 L CA 0.036 54.750 54.840 -0.210 0.000 0.880 144 L CB -0.214 41.670 42.059 -0.293 0.000 1.033 144 L HN 0.279 nan 8.230 nan 0.000 0.450 145 Q N 0.536 120.220 119.800 -0.192 0.000 2.451 145 Q HA -0.160 4.180 4.340 0.000 0.000 0.305 145 Q C -0.386 175.510 176.000 -0.173 0.000 1.345 145 Q CA 0.825 56.528 55.803 -0.168 0.000 0.854 145 Q CB -1.234 27.425 28.738 -0.132 0.000 1.162 145 Q HN 0.363 nan 8.270 nan 0.000 0.440 146 K N 1.344 121.613 120.400 -0.218 0.000 2.326 146 K HA 0.110 4.430 4.320 0.000 0.000 0.275 146 K C 0.365 176.906 176.600 -0.100 0.000 1.018 146 K CA -0.355 55.798 56.287 -0.223 0.000 0.962 146 K CB 0.550 32.812 32.500 -0.397 0.000 0.953 146 K HN 0.141 nan 8.250 nan 0.000 0.475 147 D N 3.242 123.603 120.400 -0.064 0.000 2.412 147 D HA -0.052 4.588 4.640 0.000 0.000 0.257 147 D C 0.956 177.279 176.300 0.038 0.000 1.217 147 D CA 0.121 54.114 54.000 -0.011 0.000 0.897 147 D CB 0.633 41.432 40.800 -0.002 0.000 1.132 147 D HN 0.356 nan 8.370 nan 0.000 0.493 148 L N 3.093 124.352 121.223 0.060 0.000 2.291 148 L HA -0.146 4.194 4.340 0.000 0.000 0.214 148 L C 2.382 179.305 176.870 0.088 0.000 1.120 148 L CA 0.469 55.375 54.840 0.112 0.000 0.799 148 L CB -0.235 41.919 42.059 0.158 0.000 0.925 148 L HN 0.406 nan 8.230 nan 0.000 0.446 149 Q N 0.061 119.896 119.800 0.059 0.000 2.172 149 Q HA -0.203 4.137 4.340 0.000 0.000 0.200 149 Q C 1.989 178.021 176.000 0.053 0.000 0.964 149 Q CA 1.194 57.022 55.803 0.041 0.000 0.855 149 Q CB 0.042 28.796 28.738 0.026 0.000 0.918 149 Q HN 0.556 nan 8.270 nan 0.000 0.444 150 E N 0.627 120.868 120.200 0.068 0.000 2.106 150 E HA -0.218 4.132 4.350 0.000 0.000 0.192 150 E C 1.663 178.348 176.600 0.141 0.000 0.984 150 E CA 1.085 57.538 56.400 0.088 0.000 0.806 150 E CB 0.189 29.937 29.700 0.081 0.000 0.750 150 E HN 0.136 nan 8.360 nan 0.000 0.458 151 E N 0.028 120.328 120.200 0.166 0.000 2.150 151 E HA -0.153 4.197 4.350 0.000 0.000 0.193 151 E C 1.910 178.639 176.600 0.215 0.000 0.985 151 E CA 1.081 57.636 56.400 0.259 0.000 0.814 151 E CB -0.040 29.831 29.700 0.285 0.000 0.752 151 E HN 0.237 nan 8.360 nan 0.000 0.466 152 M N 0.556 120.211 119.600 0.092 0.000 2.117 152 M HA -0.120 4.360 4.480 0.000 0.000 0.262 152 M C 1.585 177.856 176.300 -0.049 0.000 1.065 152 M CA 1.185 56.475 55.300 -0.015 0.000 1.114 152 M CB -0.995 31.578 32.600 -0.045 0.000 1.361 152 M HN 0.142 nan 8.290 nan 0.000 0.408 153 N N -0.111 118.598 118.700 0.015 0.000 2.104 153 N HA -0.203 4.537 4.740 0.000 0.000 0.190 153 N C 1.603 177.132 175.510 0.031 0.000 1.024 153 N CA 1.227 54.282 53.050 0.007 0.000 0.853 153 N CB -0.797 37.720 38.487 0.050 0.000 1.008 153 N HN 0.415 nan 8.380 nan 0.000 0.424 154 Y N 1.059 121.353 120.300 -0.009 0.000 2.114 154 Y HA -0.110 4.440 4.550 0.000 0.000 0.284 154 Y C 2.238 178.124 175.900 -0.024 0.000 1.143 154 Y CA 1.088 59.189 58.100 0.002 0.000 1.135 154 Y CB -0.582 37.906 38.460 0.046 0.000 0.980 154 Y HN -0.045 nan 8.280 nan 0.000 0.499 155 I N 0.680 121.140 120.570 -0.184 0.000 2.394 155 I HA -0.215 3.955 4.170 0.000 0.000 0.251 155 I C 2.325 178.174 176.117 -0.446 0.000 1.136 155 I CA 1.416 62.514 61.300 -0.336 0.000 1.425 155 I CB -0.789 37.137 38.000 -0.124 0.000 1.079 155 I HN 0.511 nan 8.210 nan 0.000 0.425 156 I N -0.099 120.203 120.570 -0.447 0.000 2.361 156 I HA -0.141 4.029 4.170 0.000 0.000 0.251 156 I C 2.295 178.282 176.117 -0.216 0.000 1.133 156 I CA 1.839 62.811 61.300 -0.546 0.000 1.413 156 I CB -0.704 36.929 38.000 -0.612 0.000 1.073 156 I HN 0.075 nan 8.210 nan 0.000 0.424 157 A N 1.431 124.132 122.820 -0.200 0.000 1.898 157 A HA -0.045 4.275 4.320 0.000 0.000 0.216 157 A C 2.243 179.721 177.584 -0.175 0.000 1.181 157 A CA 1.717 53.675 52.037 -0.131 0.000 0.620 157 A CB -0.797 18.143 19.000 -0.100 0.000 0.819 157 A HN 0.493 nan 8.150 nan 0.000 0.442 158 I N 0.139 120.518 120.570 -0.319 0.000 2.226 158 I HA -0.220 3.950 4.170 0.000 0.000 0.245 158 I C 2.407 178.396 176.117 -0.214 0.000 1.100 158 I CA 1.336 62.465 61.300 -0.285 0.000 1.374 158 I CB -1.174 36.585 38.000 -0.401 0.000 1.057 158 I HN 0.301 nan 8.210 nan 0.000 0.413 159 I N 0.429 120.829 120.570 -0.283 0.000 2.286 159 I HA -0.239 3.931 4.170 0.000 0.000 0.248 159 I C 2.528 178.575 176.117 -0.117 0.000 1.115 159 I CA 1.004 62.114 61.300 -0.316 0.000 1.392 159 I CB -0.348 37.333 38.000 -0.531 0.000 1.065 159 I HN 0.207 nan 8.210 nan 0.000 0.418 160 E N 1.145 121.327 120.200 -0.030 0.000 2.085 160 E HA -0.271 4.079 4.350 0.000 0.000 0.194 160 E C 1.980 178.573 176.600 -0.012 0.000 0.994 160 E CA 1.894 58.297 56.400 0.004 0.000 0.801 160 E CB -0.257 29.461 29.700 0.030 0.000 0.743 160 E HN 0.718 nan 8.360 nan 0.000 0.453 161 E N 0.250 120.432 120.200 -0.030 0.000 2.158 161 E HA -0.114 4.236 4.350 0.000 0.000 0.191 161 E C 0.563 177.162 176.600 -0.001 0.000 0.982 161 E CA 0.568 56.960 56.400 -0.014 0.000 0.823 161 E CB 0.007 29.695 29.700 -0.019 0.000 0.766 161 E HN 0.098 nan 8.360 nan 0.000 0.468 162 Q N 0.965 120.756 119.800 -0.015 0.000 3.230 162 Q HA 0.182 4.522 4.340 0.000 0.000 0.303 162 Q C -2.136 173.874 176.000 0.017 0.000 0.884 162 Q CA -1.489 54.322 55.803 0.014 0.000 0.859 162 Q CB 1.754 30.505 28.738 0.021 0.000 1.432 162 Q HN 0.194 nan 8.270 nan 0.000 0.403 163 P HA -0.114 nan 4.420 nan 0.000 0.233 163 P C 0.174 177.700 177.300 0.376 0.000 1.167 163 P CA 0.760 63.988 63.100 0.213 0.000 0.770 163 P CB 0.340 32.166 31.700 0.210 0.000 0.837 164 K N 0.116 120.653 120.400 0.228 0.000 2.577 164 K HA 0.118 4.438 4.320 0.000 0.000 0.210 164 K C 0.609 177.285 176.600 0.126 0.000 1.048 164 K CA -0.277 56.163 56.287 0.255 0.000 1.188 164 K CB -0.073 32.530 32.500 0.171 0.000 0.910 164 K HN 0.050 nan 8.250 nan 0.000 0.483 165 N N 0.130 118.842 118.700 0.019 0.000 2.399 165 N HA 0.069 4.810 4.740 0.000 0.000 0.295 165 N C 0.278 175.620 175.510 -0.281 0.000 1.048 165 N CA -0.173 52.844 53.050 -0.056 0.000 0.886 165 N CB 0.801 39.295 38.487 0.013 0.000 1.185 165 N HN -0.019 nan 8.380 nan 0.000 0.487 166 Y N 2.052 122.222 120.300 -0.217 0.000 2.220 166 Y HA -0.138 4.412 4.550 0.000 0.000 0.291 166 Y C 2.087 177.903 175.900 -0.141 0.000 1.129 166 Y CA 1.298 59.270 58.100 -0.213 0.000 1.161 166 Y CB 0.241 38.674 38.460 -0.045 0.000 0.997 166 Y HN 0.575 nan 8.280 nan 0.000 0.522 167 Q N -0.202 119.592 119.800 -0.009 0.000 2.084 167 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 167 Q C 2.529 178.142 176.000 -0.646 0.000 0.978 167 Q CA 1.963 57.586 55.803 -0.301 0.000 0.844 167 Q CB -0.919 27.564 28.738 -0.424 0.000 0.898 167 Q HN 0.546 nan 8.270 nan 0.000 0.426 168 V N -3.030 116.531 119.914 -0.589 0.000 2.343 168 V HA -0.190 3.930 4.120 0.000 0.000 0.247 168 V C 1.614 177.376 176.094 -0.553 0.000 1.051 168 V CA 1.543 63.421 62.300 -0.703 0.000 1.036 168 V CB -1.051 30.448 31.823 -0.540 0.000 0.654 168 V HN 0.360 nan 8.190 nan 0.000 0.451 169 W N 0.118 121.212 121.300 -0.343 0.000 2.418 169 W HA 0.030 4.690 4.660 0.000 0.000 0.292 169 W C 2.687 179.030 176.519 -0.293 0.000 1.213 169 W CA 1.391 58.542 57.345 -0.323 0.000 1.283 169 W CB -0.556 28.756 29.460 -0.248 0.000 1.119 169 W HN 0.414 nan 8.180 nan 0.000 0.542 170 H N -1.379 117.645 119.070 -0.077 0.000 2.387 170 H HA -0.218 4.338 4.556 0.000 0.000 0.299 170 H C 2.053 177.253 175.328 -0.213 0.000 1.090 170 H CA 2.433 58.402 56.048 -0.132 0.000 1.332 170 H CB -0.493 29.214 29.762 -0.093 0.000 1.386 170 H HN 0.185 nan 8.280 nan 0.000 0.516 171 H N 0.145 118.919 119.070 -0.494 0.000 2.353 171 H HA -0.065 4.491 4.556 0.000 0.000 0.300 171 H C 2.616 177.668 175.328 -0.459 0.000 1.090 171 H CA 1.976 57.710 56.048 -0.523 0.000 1.327 171 H CB -0.069 29.323 29.762 -0.617 0.000 1.383 171 H HN 0.261 nan 8.280 nan 0.000 0.508 172 R N 0.254 120.534 120.500 -0.366 0.000 2.096 172 R HA -0.132 4.208 4.340 0.000 0.000 0.235 172 R C 2.545 178.679 176.300 -0.276 0.000 1.127 172 R CA 1.438 57.327 56.100 -0.352 0.000 0.968 172 R CB -0.156 29.890 30.300 -0.424 0.000 0.861 172 R HN 0.284 nan 8.270 nan 0.000 0.440 173 R N 0.205 120.525 120.500 -0.299 0.000 2.073 173 R HA -0.112 4.228 4.340 0.000 0.000 0.234 173 R C 2.053 178.099 176.300 -0.423 0.000 1.134 173 R CA 1.791 57.691 56.100 -0.332 0.000 0.952 173 R CB -0.270 29.685 30.300 -0.575 0.000 0.850 173 R HN 0.161 nan 8.270 nan 0.000 0.433 174 V N 1.699 121.217 119.914 -0.659 0.000 2.332 174 V HA -0.265 3.855 4.120 0.000 0.000 0.248 174 V C 2.453 178.016 176.094 -0.886 0.000 1.055 174 V CA 1.664 63.459 62.300 -0.843 0.000 1.038 174 V CB -0.400 30.776 31.823 -1.078 0.000 0.651 174 V HN 0.338 nan 8.190 nan 0.000 0.450 175 L N -0.595 120.219 121.223 -0.682 0.000 2.017 175 L HA -0.158 4.182 4.340 0.000 0.000 0.208 175 L C 2.502 179.327 176.870 -0.075 0.000 1.073 175 L CA 1.256 55.879 54.840 -0.362 0.000 0.745 175 L CB -0.753 41.144 42.059 -0.270 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.043 119.866 119.914 -0.008 0.000 2.343 176 V HA -0.280 3.840 4.120 0.000 0.000 0.247 176 V C 2.387 178.662 176.094 0.301 0.000 1.051 176 V CA 1.819 64.219 62.300 0.167 0.000 1.036 176 V CB -0.497 31.520 31.823 0.324 0.000 0.654 176 V HN 0.463 nan 8.190 nan 0.000 0.451 177 E N -1.118 119.262 120.200 0.300 0.000 2.077 177 E HA -0.227 4.123 4.350 0.000 0.000 0.193 177 E C 2.131 178.944 176.600 0.356 0.000 0.989 177 E CA 1.559 58.172 56.400 0.355 0.000 0.800 177 E CB -0.187 29.657 29.700 0.239 0.000 0.746 177 E HN 0.646 nan 8.360 nan 0.000 0.452 178 W N 0.789 122.150 121.300 0.102 0.000 2.355 178 W HA -0.081 4.579 4.660 0.000 0.000 0.309 178 W C 2.006 178.562 176.519 0.061 0.000 1.206 178 W CA 0.727 58.108 57.345 0.059 0.000 1.284 178 W CB -0.841 28.626 29.460 0.013 0.000 1.145 178 W HN 0.094 nan 8.180 nan 0.000 0.502 179 L N 0.094 121.498 121.223 0.301 0.000 2.418 179 L HA -0.022 4.318 4.340 0.000 0.000 0.218 179 L C 1.104 178.071 176.870 0.161 0.000 1.125 179 L CA 0.648 55.597 54.840 0.181 0.000 0.835 179 L CB -0.630 41.502 42.059 0.123 0.000 0.953 179 L HN -0.072 nan 8.230 nan 0.000 0.454 180 K N 0.746 121.281 120.400 0.225 0.000 3.077 180 K HA -0.230 4.090 4.320 0.000 0.000 0.264 180 K C -0.366 176.336 176.600 0.170 0.000 1.008 180 K CA 0.716 57.168 56.287 0.275 0.000 0.740 180 K CB -1.369 31.261 32.500 0.216 0.000 1.273 180 K HN 0.240 nan 8.250 nan 0.000 0.477 181 D N -0.133 120.286 120.400 0.032 0.000 2.542 181 D HA 0.201 4.842 4.640 0.000 0.000 0.252 181 D C -2.073 174.039 176.300 -0.313 0.000 1.222 181 D CA -2.036 51.895 54.000 -0.115 0.000 0.895 181 D CB 1.423 42.200 40.800 -0.038 0.000 1.207 181 D HN -0.099 nan 8.370 nan 0.000 0.558 182 P HA 0.074 nan 4.420 nan 0.000 0.274 182 P C 0.874 177.980 177.300 -0.324 0.000 1.352 182 P CA -0.028 62.678 63.100 -0.656 0.000 0.947 182 P CB 0.360 31.282 31.700 -1.297 0.000 1.437 183 S N 0.342 115.913 115.700 -0.216 0.000 2.419 183 S HA -0.200 4.270 4.470 0.000 0.000 0.235 183 S C 1.782 176.332 174.600 -0.082 0.000 1.019 183 S CA 1.092 59.217 58.200 -0.126 0.000 0.982 183 S CB -0.911 62.238 63.200 -0.085 0.000 0.789 183 S HN 0.261 nan 8.310 nan 0.000 0.490 184 Q N -0.231 119.529 119.800 -0.067 0.000 2.384 184 Q HA 0.149 4.489 4.340 0.000 0.000 0.207 184 Q C 1.639 177.664 176.000 0.042 0.000 0.904 184 Q CA 0.108 55.902 55.803 -0.016 0.000 0.933 184 Q CB 0.116 28.839 28.738 -0.025 0.000 1.077 184 Q HN 0.486 nan 8.270 nan 0.000 0.522 185 E N 1.493 121.704 120.200 0.018 0.000 2.023 185 E HA -0.175 4.175 4.350 0.000 0.000 0.196 185 E C 2.055 178.710 176.600 0.092 0.000 1.003 185 E CA 1.109 57.574 56.400 0.109 0.000 0.809 185 E CB -0.354 29.370 29.700 0.040 0.000 0.755 185 E HN 0.346 nan 8.360 nan 0.000 0.449 186 L N 0.725 121.925 121.223 -0.039 0.000 2.079 186 L HA -0.175 4.165 4.340 0.000 0.000 0.210 186 L C 2.657 179.443 176.870 -0.139 0.000 1.081 186 L CA 1.393 56.156 54.840 -0.129 0.000 0.752 186 L CB -0.425 41.524 42.059 -0.183 0.000 0.896 186 L HN 0.200 nan 8.230 nan 0.000 0.433 187 E N 0.105 120.269 120.200 -0.059 0.000 2.072 187 E HA -0.236 4.114 4.350 0.000 0.000 0.190 187 E C 2.161 178.763 176.600 0.002 0.000 0.982 187 E CA 0.929 57.304 56.400 -0.042 0.000 0.803 187 E CB -0.050 29.646 29.700 -0.006 0.000 0.755 187 E HN 0.351 nan 8.360 nan 0.000 0.453 188 F N 1.664 121.588 119.950 -0.045 0.000 2.075 188 F HA -0.171 4.356 4.527 0.000 0.000 0.297 188 F C 1.941 177.741 175.800 0.001 0.000 1.113 188 F CA 1.587 59.574 58.000 -0.022 0.000 1.218 188 F CB -0.432 38.562 39.000 -0.011 0.000 0.984 188 F HN -0.017 nan 8.300 nan 0.000 0.472 189 I N 0.651 121.103 120.570 -0.198 0.000 2.208 189 I HA -0.345 3.825 4.170 0.000 0.000 0.245 189 I C 2.714 178.630 176.117 -0.335 0.000 1.097 189 I CA 1.364 62.504 61.300 -0.267 0.000 1.363 189 I CB -1.108 36.849 38.000 -0.072 0.000 1.051 189 I HN 0.283 nan 8.210 nan 0.000 0.413 190 A N 0.326 122.979 122.820 -0.278 0.000 1.940 190 A HA -0.320 4.000 4.320 0.000 0.000 0.219 190 A C 1.986 179.487 177.584 -0.140 0.000 1.176 190 A CA 2.429 54.355 52.037 -0.186 0.000 0.631 190 A CB -0.762 18.133 19.000 -0.176 0.000 0.814 190 A HN 0.494 nan 8.150 nan 0.000 0.446 191 D N -0.601 119.679 120.400 -0.200 0.000 2.144 191 D HA -0.116 4.524 4.640 0.000 0.000 0.200 191 D C 1.728 177.905 176.300 -0.206 0.000 0.978 191 D CA 1.074 54.973 54.000 -0.169 0.000 0.833 191 D CB -0.065 40.645 40.800 -0.150 0.000 0.961 191 D HN 0.298 nan 8.370 nan 0.000 0.470 192 I N 0.515 120.879 120.570 -0.342 0.000 2.252 192 I HA -0.173 3.997 4.170 0.000 0.000 0.245 192 I C 2.258 178.283 176.117 -0.153 0.000 1.102 192 I CA 0.845 61.999 61.300 -0.243 0.000 1.385 192 I CB -0.938 36.920 38.000 -0.237 0.000 1.064 192 I HN 0.232 nan 8.210 nan 0.000 0.414 193 L N 0.406 121.508 121.223 -0.202 0.000 2.275 193 L HA -0.162 4.178 4.340 0.000 0.000 0.215 193 L C 2.227 179.058 176.870 -0.064 0.000 1.119 193 L CA 0.827 55.561 54.840 -0.178 0.000 0.790 193 L CB -0.651 41.229 42.059 -0.298 0.000 0.919 193 L HN 0.403 nan 8.230 nan 0.000 0.443 194 N N 0.015 118.683 118.700 -0.054 0.000 2.396 194 N HA -0.160 4.580 4.740 0.000 0.000 0.180 194 N C 1.634 177.136 175.510 -0.014 0.000 1.028 194 N CA 0.795 53.834 53.050 -0.019 0.000 0.893 194 N CB 0.291 38.768 38.487 -0.016 0.000 0.967 194 N HN 0.526 nan 8.380 nan 0.000 0.440 195 Q N -0.718 119.067 119.800 -0.024 0.000 2.349 195 Q HA 0.046 4.386 4.340 0.000 0.000 0.209 195 Q C -0.460 175.546 176.000 0.010 0.000 0.920 195 Q CA 0.531 56.331 55.803 -0.006 0.000 0.901 195 Q CB 0.628 29.360 28.738 -0.011 0.000 1.021 195 Q HN 0.104 nan 8.270 nan 0.000 0.519 196 D N -0.845 119.559 120.400 0.008 0.000 2.336 196 D HA 0.280 4.920 4.640 0.000 0.000 0.248 196 D C -0.344 175.981 176.300 0.042 0.000 1.326 196 D CA -0.277 53.744 54.000 0.035 0.000 0.973 196 D CB 1.184 42.012 40.800 0.047 0.000 1.255 196 D HN 0.071 nan 8.370 nan 0.000 0.558 197 A N 3.636 126.504 122.820 0.079 0.000 2.216 197 A HA -0.066 4.254 4.320 0.000 0.000 0.214 197 A C 1.345 179.137 177.584 0.347 0.000 1.160 197 A CA 0.919 53.048 52.037 0.154 0.000 0.725 197 A CB 0.005 19.087 19.000 0.137 0.000 0.784 197 A HN 0.474 nan 8.150 nan 0.000 0.472 198 K N -0.032 120.526 120.400 0.263 0.000 2.478 198 K HA 0.091 4.411 4.320 0.000 0.000 0.205 198 K C 0.028 176.802 176.600 0.289 0.000 1.033 198 K CA -0.407 56.078 56.287 0.330 0.000 1.091 198 K CB 0.237 32.847 32.500 0.184 0.000 0.844 198 K HN 0.296 nan 8.250 nan 0.000 0.507 199 N N 1.514 120.314 118.700 0.167 0.000 2.418 199 N HA -0.112 4.628 4.740 0.000 0.000 0.277 199 N C 0.516 176.070 175.510 0.074 0.000 1.317 199 N CA 0.445 53.539 53.050 0.074 0.000 0.922 199 N CB 0.249 38.734 38.487 -0.003 0.000 1.194 199 N HN 0.210 nan 8.380 nan 0.000 0.485 200 Y N 4.757 125.009 120.300 -0.081 0.000 2.128 200 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 200 Y C 2.124 177.826 175.900 -0.330 0.000 1.154 200 Y CA 1.768 59.767 58.100 -0.168 0.000 1.149 200 Y CB 0.006 38.283 38.460 -0.304 0.000 0.976 200 Y HN 0.699 nan 8.280 nan 0.000 0.505 201 H N -0.980 117.962 119.070 -0.214 0.000 2.353 201 H HA -0.129 4.427 4.556 0.000 0.000 0.300 201 H C 2.328 177.000 175.328 -1.093 0.000 1.090 201 H CA 1.238 56.891 56.048 -0.660 0.000 1.327 201 H CB -0.784 28.372 29.762 -1.010 0.000 1.383 201 H HN 0.505 nan 8.280 nan 0.000 0.508 202 A N 0.761 122.976 122.820 -1.008 0.000 1.877 202 A HA -0.180 4.140 4.320 0.000 0.000 0.216 202 A C 2.360 179.608 177.584 -0.559 0.000 1.186 202 A CA 1.378 52.794 52.037 -1.035 0.000 0.620 202 A CB -1.225 17.406 19.000 -0.615 0.000 0.822 202 A HN 0.451 nan 8.150 nan 0.000 0.443 203 W N -0.379 120.708 121.300 -0.356 0.000 2.363 203 W HA -0.148 4.512 4.660 0.000 0.000 0.296 203 W C 2.665 178.988 176.519 -0.328 0.000 1.212 203 W CA 1.392 58.558 57.345 -0.298 0.000 1.260 203 W CB -0.120 29.137 29.460 -0.337 0.000 1.131 203 W HN 0.496 nan 8.180 nan 0.000 0.530 204 Q N -0.539 119.170 119.800 -0.152 0.000 2.119 204 Q HA -0.283 4.057 4.340 0.000 0.000 0.201 204 Q C 2.084 178.084 176.000 0.000 0.000 0.972 204 Q CA 1.913 57.639 55.803 -0.129 0.000 0.847 204 Q CB -0.315 28.355 28.738 -0.113 0.000 0.903 204 Q HN 0.383 nan 8.270 nan 0.000 0.433 205 H N 0.112 119.100 119.070 -0.135 0.000 2.389 205 H HA -0.022 4.534 4.556 0.000 0.000 0.299 205 H C 2.060 177.487 175.328 0.165 0.000 1.081 205 H CA 1.859 57.938 56.048 0.052 0.000 1.345 205 H CB 0.113 29.890 29.762 0.026 0.000 1.393 205 H HN 0.106 nan 8.280 nan 0.000 0.520 206 R N 0.065 120.565 120.500 0.001 0.000 2.081 206 R HA -0.144 4.196 4.340 0.000 0.000 0.235 206 R C 2.297 178.571 176.300 -0.044 0.000 1.131 206 R CA 1.891 57.966 56.100 -0.042 0.000 0.960 206 R CB 0.009 30.277 30.300 -0.053 0.000 0.856 206 R HN 0.527 nan 8.270 nan 0.000 0.436 207 Q N -1.107 118.643 119.800 -0.083 0.000 2.084 207 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 207 Q C 1.742 177.754 176.000 0.021 0.000 0.978 207 Q CA 1.713 57.381 55.803 -0.224 0.000 0.844 207 Q CB -0.260 28.067 28.738 -0.685 0.000 0.898 207 Q HN 0.475 nan 8.270 nan 0.000 0.426 208 W N 0.946 122.184 121.300 -0.104 0.000 2.355 208 W HA -0.210 4.450 4.660 0.000 0.000 0.309 208 W C 1.875 178.378 176.519 -0.028 0.000 1.206 208 W CA 1.403 58.727 57.345 -0.036 0.000 1.284 208 W CB -0.381 29.061 29.460 -0.030 0.000 1.145 208 W HN -0.178 nan 8.180 nan 0.000 0.502 209 V N 1.507 121.343 119.914 -0.129 0.000 2.255 209 V HA -0.360 3.760 4.120 0.000 0.000 0.247 209 V C 2.298 178.250 176.094 -0.237 0.000 1.051 209 V CA 2.334 64.470 62.300 -0.273 0.000 1.018 209 V CB -1.075 30.643 31.823 -0.175 0.000 0.641 209 V HN 0.248 nan 8.190 nan 0.000 0.445 210 I N -0.485 119.920 120.570 -0.273 0.000 2.163 210 I HA -0.345 3.825 4.170 0.000 0.000 0.243 210 I C 2.678 178.364 176.117 -0.719 0.000 1.085 210 I CA 2.096 63.097 61.300 -0.499 0.000 1.347 210 I CB -0.336 37.363 38.000 -0.502 0.000 1.044 210 I HN 0.395 nan 8.210 nan 0.000 0.408 211 Q N 0.494 120.035 119.800 -0.430 0.000 2.049 211 Q HA -0.200 4.141 4.340 0.000 0.000 0.198 211 Q C 2.152 178.023 176.000 -0.215 0.000 0.971 211 Q CA 1.260 56.959 55.803 -0.174 0.000 0.833 211 Q CB 0.166 29.019 28.738 0.192 0.000 0.896 211 Q HN 0.338 nan 8.270 nan 0.000 0.434 212 E N -0.330 119.596 120.200 -0.457 0.000 2.150 212 E HA -0.138 4.212 4.350 0.000 0.000 0.193 212 E C 1.179 177.313 176.600 -0.777 0.000 0.985 212 E CA 0.961 56.947 56.400 -0.690 0.000 0.814 212 E CB 0.054 29.018 29.700 -1.226 0.000 0.752 212 E HN 0.403 nan 8.360 nan 0.000 0.466 213 F N 0.004 119.729 119.950 -0.375 0.000 2.653 213 F HA 0.282 4.809 4.527 0.000 0.000 0.304 213 F C 0.266 175.947 175.800 -0.199 0.000 1.092 213 F CA -0.341 57.504 58.000 -0.258 0.000 1.279 213 F CB 0.233 39.070 39.000 -0.272 0.000 1.044 213 F HN -0.281 nan 8.300 nan 0.000 0.564 214 R N 1.024 121.455 120.500 -0.116 0.000 3.205 214 R HA -0.189 4.151 4.340 0.000 0.000 0.249 214 R C -0.610 175.609 176.300 -0.135 0.000 0.937 214 R CA 0.218 56.285 56.100 -0.054 0.000 0.641 214 R CB -2.326 28.058 30.300 0.140 0.000 1.114 214 R HN 0.355 nan 8.270 nan 0.000 0.451 215 L N -0.316 120.671 121.223 -0.392 0.000 3.048 215 L HA 0.159 4.499 4.340 0.000 0.000 0.234 215 L C 1.098 177.816 176.870 -0.254 0.000 1.318 215 L CA -0.294 54.403 54.840 -0.237 0.000 1.109 215 L CB -0.149 41.789 42.059 -0.201 0.000 1.480 215 L HN 0.344 nan 8.230 nan 0.000 0.495 216 W N -0.466 120.830 121.300 -0.007 0.000 2.518 216 W HA -0.064 4.596 4.660 0.000 0.000 0.273 216 W C 1.860 178.369 176.519 -0.016 0.000 1.247 216 W CA -0.028 57.306 57.345 -0.018 0.000 1.288 216 W CB -0.035 29.391 29.460 -0.056 0.000 1.107 216 W HN 0.323 nan 8.180 nan 0.000 0.586 217 D N 0.462 120.974 120.400 0.187 0.000 2.191 217 D HA -0.225 4.415 4.640 0.000 0.000 0.190 217 D C 1.379 177.724 176.300 0.075 0.000 1.007 217 D CA 1.513 55.575 54.000 0.103 0.000 0.865 217 D CB -0.509 40.329 40.800 0.062 0.000 0.929 217 D HN 0.160 nan 8.370 nan 0.000 0.447 218 N N -0.368 118.370 118.700 0.063 0.000 2.187 218 N HA -0.003 4.737 4.740 0.000 0.000 0.212 218 N C 1.132 176.700 175.510 0.097 0.000 1.152 218 N CA 0.017 53.103 53.050 0.059 0.000 0.872 218 N CB 0.849 39.355 38.487 0.032 0.000 1.025 218 N HN 0.113 nan 8.380 nan 0.000 0.514 219 E N 0.940 121.215 120.200 0.124 0.000 2.106 219 E HA -0.041 4.309 4.350 0.000 0.000 0.192 219 E C 1.661 178.377 176.600 0.193 0.000 0.984 219 E CA 0.617 57.130 56.400 0.189 0.000 0.806 219 E CB -0.099 29.733 29.700 0.220 0.000 0.750 219 E HN 0.116 nan 8.360 nan 0.000 0.458 220 L N 0.898 122.191 121.223 0.117 0.000 2.083 220 L HA -0.141 4.199 4.340 0.000 0.000 0.209 220 L C 2.350 179.226 176.870 0.010 0.000 1.083 220 L CA 1.934 56.796 54.840 0.036 0.000 0.752 220 L CB -0.627 41.422 42.059 -0.017 0.000 0.899 220 L HN 0.272 nan 8.230 nan 0.000 0.433 221 Q N -2.028 117.798 119.800 0.044 0.000 2.084 221 Q HA -0.289 4.051 4.340 0.000 0.000 0.202 221 Q C 2.252 178.295 176.000 0.072 0.000 0.978 221 Q CA 1.931 57.755 55.803 0.034 0.000 0.844 221 Q CB -0.385 28.382 28.738 0.049 0.000 0.898 221 Q HN 0.603 nan 8.270 nan 0.000 0.426 222 Y N 0.320 120.623 120.300 0.005 0.000 2.181 222 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 222 Y C 2.010 177.924 175.900 0.023 0.000 1.146 222 Y CA 1.424 59.537 58.100 0.022 0.000 1.164 222 Y CB -0.400 38.090 38.460 0.050 0.000 0.982 222 Y HN -0.045 nan 8.280 nan 0.000 0.515 223 V N 0.571 120.482 119.914 -0.005 0.000 2.332 223 V HA -0.319 3.801 4.120 0.000 0.000 0.248 223 V C 2.073 178.026 176.094 -0.236 0.000 1.055 223 V CA 2.283 64.498 62.300 -0.141 0.000 1.038 223 V CB -0.647 31.116 31.823 -0.099 0.000 0.651 223 V HN 0.389 nan 8.190 nan 0.000 0.450 224 D N -0.753 119.536 120.400 -0.185 0.000 2.117 224 D HA -0.196 4.444 4.640 0.000 0.000 0.197 224 D C 2.173 178.385 176.300 -0.147 0.000 0.987 224 D CA 1.392 55.284 54.000 -0.180 0.000 0.829 224 D CB -0.239 40.474 40.800 -0.144 0.000 0.961 224 D HN 0.538 nan 8.370 nan 0.000 0.460 225 Q N 0.295 120.008 119.800 -0.146 0.000 2.061 225 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 225 Q C 2.345 178.241 176.000 -0.173 0.000 0.984 225 Q CA 0.955 56.677 55.803 -0.134 0.000 0.846 225 Q CB -0.102 28.563 28.738 -0.121 0.000 0.902 225 Q HN 0.294 nan 8.270 nan 0.000 0.421 226 L N 0.409 121.469 121.223 -0.273 0.000 2.093 226 L HA -0.158 4.182 4.340 0.000 0.000 0.208 226 L C 2.471 179.242 176.870 -0.165 0.000 1.085 226 L CA 0.632 55.339 54.840 -0.223 0.000 0.755 226 L CB -0.382 41.525 42.059 -0.254 0.000 0.904 226 L HN 0.320 nan 8.230 nan 0.000 0.435 227 L N -0.450 120.644 121.223 -0.215 0.000 2.201 227 L HA -0.178 4.162 4.340 0.000 0.000 0.212 227 L C 2.738 179.551 176.870 -0.095 0.000 1.105 227 L CA 0.939 55.650 54.840 -0.215 0.000 0.775 227 L CB -0.421 41.432 42.059 -0.343 0.000 0.913 227 L HN 0.241 nan 8.230 nan 0.000 0.440 228 K N 0.380 120.733 120.400 -0.077 0.000 2.025 228 K HA -0.157 4.163 4.320 0.000 0.000 0.207 228 K C 1.924 178.509 176.600 -0.026 0.000 1.049 228 K CA 1.369 57.635 56.287 -0.035 0.000 0.933 228 K CB 0.017 32.498 32.500 -0.033 0.000 0.714 228 K HN 0.410 nan 8.250 nan 0.000 0.438 229 E N 0.107 120.283 120.200 -0.039 0.000 2.077 229 E HA -0.153 4.197 4.350 0.000 0.000 0.193 229 E C 0.268 176.866 176.600 -0.004 0.000 0.989 229 E CA 0.871 57.258 56.400 -0.021 0.000 0.800 229 E CB 0.122 29.804 29.700 -0.030 0.000 0.746 229 E HN 0.111 nan 8.360 nan 0.000 0.452 230 D N -0.455 119.941 120.400 -0.007 0.000 2.319 230 D HA 0.015 4.655 4.640 0.000 0.000 0.237 230 D C -0.104 176.217 176.300 0.036 0.000 1.353 230 D CA -0.191 53.823 54.000 0.024 0.000 0.992 230 D CB 1.458 42.279 40.800 0.036 0.000 1.368 230 D HN -0.120 nan 8.370 nan 0.000 0.564 231 V N 4.489 124.442 119.914 0.064 0.000 3.241 231 V HA -0.044 4.076 4.120 0.000 0.000 0.269 231 V C 1.662 177.945 176.094 0.314 0.000 1.151 231 V CA 1.496 63.881 62.300 0.142 0.000 1.158 231 V CB -0.316 31.586 31.823 0.133 0.000 0.764 231 V HN 0.400 nan 8.190 nan 0.000 0.508 232 R N 0.276 120.895 120.500 0.198 0.000 2.317 232 R HA 0.130 4.470 4.340 0.000 0.000 0.208 232 R C 0.735 177.146 176.300 0.187 0.000 0.914 232 R CA -0.154 56.057 56.100 0.185 0.000 1.060 232 R CB -0.153 30.212 30.300 0.108 0.000 1.015 232 R HN 0.343 nan 8.270 nan 0.000 0.498 233 N N 1.747 120.551 118.700 0.173 0.000 2.400 233 N HA -0.063 4.677 4.740 0.000 0.000 0.267 233 N C 0.374 175.985 175.510 0.169 0.000 1.208 233 N CA 0.232 53.351 53.050 0.115 0.000 0.951 233 N CB 0.550 39.066 38.487 0.049 0.000 1.227 233 N HN 0.029 nan 8.380 nan 0.000 0.488 234 N N 1.756 120.539 118.700 0.139 0.000 2.289 234 N HA -0.088 4.652 4.740 0.000 0.000 0.184 234 N C 1.095 176.589 175.510 -0.025 0.000 1.016 234 N CA 1.166 54.289 53.050 0.122 0.000 0.872 234 N CB 0.245 38.757 38.487 0.040 0.000 0.973 234 N HN 0.379 nan 8.380 nan 0.000 0.433 235 S N -1.022 114.573 115.700 -0.175 0.000 2.399 235 S HA -0.060 4.410 4.470 0.000 0.000 0.231 235 S C 1.914 176.028 174.600 -0.810 0.000 1.022 235 S CA 0.887 58.756 58.200 -0.553 0.000 0.983 235 S CB -0.140 62.653 63.200 -0.678 0.000 0.803 235 S HN 0.183 nan 8.310 nan 0.000 0.480 236 V N -0.275 119.318 119.914 -0.536 0.000 2.453 236 V HA -0.102 4.018 4.120 0.000 0.000 0.247 236 V C 1.793 177.635 176.094 -0.419 0.000 1.048 236 V CA 1.152 63.131 62.300 -0.535 0.000 1.049 236 V CB -0.762 30.843 31.823 -0.363 0.000 0.672 236 V HN 0.572 nan 8.190 nan 0.000 0.457 237 W N 0.579 121.711 121.300 -0.280 0.000 2.388 237 W HA -0.115 4.545 4.660 0.000 0.000 0.294 237 W C 2.493 178.901 176.519 -0.186 0.000 1.212 237 W CA 1.510 58.684 57.345 -0.285 0.000 1.271 237 W CB -0.479 28.835 29.460 -0.243 0.000 1.126 237 W HN 0.300 nan 8.180 nan 0.000 0.535 238 N N 0.265 118.977 118.700 0.020 0.000 2.142 238 N HA -0.237 4.503 4.740 0.000 0.000 0.186 238 N C 1.732 177.270 175.510 0.047 0.000 1.023 238 N CA 1.656 54.718 53.050 0.020 0.000 0.852 238 N CB -0.301 38.114 38.487 -0.119 0.000 0.998 238 N HN 0.012 nan 8.380 nan 0.000 0.424 239 Q N 0.680 120.387 119.800 -0.155 0.000 2.119 239 Q HA -0.031 4.309 4.340 0.000 0.000 0.201 239 Q C 2.082 178.181 176.000 0.165 0.000 0.972 239 Q CA 1.298 57.089 55.803 -0.020 0.000 0.847 239 Q CB -0.217 28.377 28.738 -0.240 0.000 0.903 239 Q HN 0.351 nan 8.270 nan 0.000 0.433 240 R N -1.030 119.488 120.500 0.031 0.000 2.083 240 R HA -0.208 4.132 4.340 0.000 0.000 0.237 240 R C 2.351 178.804 176.300 0.256 0.000 1.137 240 R CA 1.662 57.783 56.100 0.035 0.000 0.951 240 R CB -0.472 29.705 30.300 -0.204 0.000 0.851 240 R HN 0.492 nan 8.270 nan 0.000 0.434 241 H N -0.457 118.803 119.070 0.315 0.000 2.387 241 H HA -0.175 4.381 4.556 0.000 0.000 0.299 241 H C 1.817 177.380 175.328 0.392 0.000 1.090 241 H CA 1.882 58.232 56.048 0.503 0.000 1.332 241 H CB -0.198 29.856 29.762 0.487 0.000 1.386 241 H HN 0.255 nan 8.280 nan 0.000 0.516 242 F N 1.114 121.257 119.950 0.321 0.000 2.102 242 F HA -0.199 4.328 4.527 0.000 0.000 0.298 242 F C 2.402 178.337 175.800 0.225 0.000 1.105 242 F CA 1.464 59.627 58.000 0.271 0.000 1.239 242 F CB -0.756 38.391 39.000 0.244 0.000 0.991 242 F HN -0.060 nan 8.300 nan 0.000 0.474 243 V N 1.101 121.139 119.914 0.208 0.000 2.261 243 V HA -0.329 3.791 4.120 0.000 0.000 0.246 243 V C 2.476 178.447 176.094 -0.204 0.000 1.047 243 V CA 2.340 64.690 62.300 0.083 0.000 1.015 243 V CB -0.715 31.227 31.823 0.198 0.000 0.642 243 V HN 0.389 nan 8.190 nan 0.000 0.446 244 I N 0.049 120.507 120.570 -0.186 0.000 2.226 244 I HA -0.214 3.956 4.170 0.000 0.000 0.245 244 I C 2.579 178.382 176.117 -0.524 0.000 1.100 244 I CA 1.606 62.660 61.300 -0.411 0.000 1.374 244 I CB -0.501 37.166 38.000 -0.556 0.000 1.057 244 I HN 0.242 nan 8.210 nan 0.000 0.413 245 S N 0.781 116.247 115.700 -0.389 0.000 2.383 245 S HA -0.144 4.326 4.470 0.000 0.000 0.229 245 S C 1.587 175.975 174.600 -0.353 0.000 1.030 245 S CA 1.301 59.334 58.200 -0.279 0.000 1.002 245 S CB -0.337 62.802 63.200 -0.101 0.000 0.829 245 S HN 0.480 nan 8.310 nan 0.000 0.467 246 N N 0.502 118.872 118.700 -0.550 0.000 2.336 246 N HA 0.047 4.787 4.740 0.000 0.000 0.189 246 N C 1.315 176.274 175.510 -0.918 0.000 1.113 246 N CA 0.978 53.564 53.050 -0.774 0.000 0.858 246 N CB 0.392 38.184 38.487 -1.158 0.000 0.970 246 N HN 0.615 nan 8.380 nan 0.000 0.471 247 T N -1.929 112.192 114.554 -0.721 0.000 3.556 247 T HA -0.020 4.330 4.350 0.000 0.000 0.204 247 T C 2.073 176.545 174.700 -0.381 0.000 0.896 247 T CA 0.956 62.706 62.100 -0.582 0.000 1.380 247 T CB -0.753 67.833 68.868 -0.471 0.000 1.584 247 T HN 0.046 nan 8.240 nan 0.000 0.411 248 T N -0.689 113.665 114.554 -0.333 0.000 2.978 248 T HA 0.451 4.801 4.350 0.000 0.000 0.262 248 T C 1.424 175.964 174.700 -0.266 0.000 1.063 248 T CA 0.706 62.648 62.100 -0.264 0.000 1.140 248 T CB -1.125 67.598 68.868 -0.241 0.000 0.886 248 T HN 1.572 nan 8.240 nan 0.000 0.470 249 G N 0.220 108.808 108.800 -0.354 0.000 2.756 249 G HA2 -0.155 3.805 3.960 0.000 0.000 0.678 249 G HA3 -0.155 3.805 3.960 0.000 0.000 0.678 249 G C -0.231 174.446 174.900 -0.373 0.000 1.349 249 G CA -0.206 44.718 45.100 -0.294 0.000 0.847 249 G HN 0.328 nan 8.290 nan 0.000 0.548 250 Y N 0.217 120.457 120.300 -0.100 0.000 2.458 250 Y HA 0.269 4.819 4.550 0.000 0.000 0.256 250 Y C 2.842 178.721 175.900 -0.035 0.000 1.159 250 Y CA 1.037 59.093 58.100 -0.073 0.000 1.261 250 Y CB 0.842 39.255 38.460 -0.077 0.000 1.119 250 Y HN 0.455 nan 8.280 nan 0.000 0.524 251 S N -0.509 115.238 115.700 0.080 0.000 2.406 251 S HA -0.153 4.317 4.470 0.000 0.000 0.228 251 S C 0.450 175.071 174.600 0.036 0.000 1.020 251 S CA 0.574 58.812 58.200 0.062 0.000 0.965 251 S CB -0.375 62.846 63.200 0.036 0.000 0.798 251 S HN 0.421 nan 8.310 nan 0.000 0.488 252 D N 1.297 121.695 120.400 -0.004 0.000 2.368 252 D HA 0.032 4.672 4.640 0.000 0.000 0.268 252 D C 1.181 177.486 176.300 0.008 0.000 1.298 252 D CA 0.096 54.087 54.000 -0.016 0.000 0.938 252 D CB 0.457 41.223 40.800 -0.055 0.000 1.101 252 D HN 0.092 nan 8.370 nan 0.000 0.509 253 R N 3.273 123.788 120.500 0.025 0.000 2.117 253 R HA -0.222 4.118 4.340 0.000 0.000 0.243 253 R C 1.988 178.305 176.300 0.028 0.000 1.143 253 R CA 1.400 57.526 56.100 0.042 0.000 0.968 253 R CB -0.311 30.017 30.300 0.047 0.000 0.863 253 R HN 0.554 nan 8.270 nan 0.000 0.444 254 A N 0.602 123.427 122.820 0.008 0.000 1.930 254 A HA -0.091 4.229 4.320 0.000 0.000 0.217 254 A C 2.369 179.951 177.584 -0.004 0.000 1.175 254 A CA 1.234 53.271 52.037 0.001 0.000 0.627 254 A CB -0.344 18.650 19.000 -0.010 0.000 0.815 254 A HN 0.111 nan 8.150 nan 0.000 0.443 255 V N -0.381 119.521 119.914 -0.020 0.000 2.283 255 V HA -0.199 3.921 4.120 0.000 0.000 0.243 255 V C 2.451 178.556 176.094 0.018 0.000 1.039 255 V CA 1.838 64.114 62.300 -0.040 0.000 1.016 255 V CB -0.782 30.971 31.823 -0.117 0.000 0.650 255 V HN 0.576 nan 8.190 nan 0.000 0.449 256 L N 0.820 122.077 121.223 0.056 0.000 2.013 256 L HA -0.240 4.100 4.340 0.000 0.000 0.212 256 L C 2.510 179.412 176.870 0.054 0.000 1.073 256 L CA 2.742 57.647 54.840 0.108 0.000 0.753 256 L CB -0.798 41.317 42.059 0.093 0.000 0.890 256 L HN 0.583 nan 8.230 nan 0.000 0.432 257 E N -0.321 119.901 120.200 0.036 0.000 2.038 257 E HA -0.306 4.044 4.350 0.000 0.000 0.195 257 E C 2.460 179.083 176.600 0.038 0.000 1.000 257 E CA 1.867 58.282 56.400 0.024 0.000 0.803 257 E CB -0.488 29.229 29.700 0.027 0.000 0.750 257 E HN 0.462 nan 8.360 nan 0.000 0.448 258 R N 0.023 120.549 120.500 0.044 0.000 2.091 258 R HA -0.180 4.160 4.340 0.000 0.000 0.238 258 R C 2.042 178.412 176.300 0.116 0.000 1.136 258 R CA 1.727 57.861 56.100 0.057 0.000 0.959 258 R CB -0.167 30.146 30.300 0.022 0.000 0.856 258 R HN 0.230 nan 8.270 nan 0.000 0.437 259 E N 0.132 120.416 120.200 0.139 0.000 2.051 259 E HA -0.135 4.215 4.350 0.000 0.000 0.192 259 E C 2.081 178.834 176.600 0.255 0.000 0.991 259 E CA 1.231 57.786 56.400 0.259 0.000 0.799 259 E CB -0.257 29.640 29.700 0.329 0.000 0.748 259 E HN 0.206 nan 8.360 nan 0.000 0.449 260 V N 1.788 121.765 119.914 0.105 0.000 2.358 260 V HA -0.226 3.894 4.120 0.000 0.000 0.246 260 V C 2.466 178.574 176.094 0.024 0.000 1.047 260 V CA 1.393 63.704 62.300 0.019 0.000 1.035 260 V CB -0.432 31.345 31.823 -0.078 0.000 0.658 260 V HN 0.186 nan 8.190 nan 0.000 0.452 261 Q N -0.719 119.111 119.800 0.050 0.000 2.061 261 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 261 Q C 2.151 178.190 176.000 0.065 0.000 0.984 261 Q CA 2.270 58.094 55.803 0.035 0.000 0.846 261 Q CB -0.640 28.129 28.738 0.052 0.000 0.902 261 Q HN 0.776 nan 8.270 nan 0.000 0.421 262 Y N 1.677 121.993 120.300 0.026 0.000 2.097 262 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 262 Y C 2.336 178.283 175.900 0.078 0.000 1.152 262 Y CA 2.205 60.336 58.100 0.051 0.000 1.136 262 Y CB -0.470 38.040 38.460 0.083 0.000 0.975 262 Y HN 0.099 nan 8.280 nan 0.000 0.498 263 T N 1.290 115.934 114.554 0.151 0.000 2.708 263 T HA -0.197 4.153 4.350 0.000 0.000 0.266 263 T C 2.054 176.618 174.700 -0.228 0.000 1.037 263 T CA 1.827 63.949 62.100 0.036 0.000 1.146 263 T CB -0.614 68.350 68.868 0.161 0.000 0.865 263 T HN 0.319 nan 8.240 nan 0.000 0.435 264 L N 0.693 121.781 121.223 -0.226 0.000 2.083 264 L HA -0.088 4.252 4.340 0.000 0.000 0.209 264 L C 2.829 179.527 176.870 -0.288 0.000 1.083 264 L CA 1.134 55.785 54.840 -0.315 0.000 0.752 264 L CB -0.445 41.466 42.059 -0.247 0.000 0.899 264 L HN 0.197 nan 8.230 nan 0.000 0.433 265 E N 0.110 120.173 120.200 -0.229 0.000 2.106 265 E HA -0.208 4.142 4.350 0.000 0.000 0.192 265 E C 2.165 178.617 176.600 -0.247 0.000 0.984 265 E CA 1.401 57.672 56.400 -0.214 0.000 0.806 265 E CB 0.010 29.609 29.700 -0.169 0.000 0.750 265 E HN 0.205 nan 8.360 nan 0.000 0.458 266 M N -0.221 119.190 119.600 -0.314 0.000 2.200 266 M HA -0.002 4.478 4.480 0.000 0.000 0.265 266 M C 2.341 178.511 176.300 -0.215 0.000 1.066 266 M CA 0.973 56.126 55.300 -0.245 0.000 1.127 266 M CB -0.694 31.789 32.600 -0.196 0.000 1.379 266 M HN 0.183 nan 8.290 nan 0.000 0.420 267 I N 0.062 120.430 120.570 -0.335 0.000 2.226 267 I HA -0.322 3.848 4.170 0.000 0.000 0.245 267 I C 2.276 178.254 176.117 -0.232 0.000 1.100 267 I CA 1.284 62.342 61.300 -0.402 0.000 1.374 267 I CB -0.329 37.208 38.000 -0.772 0.000 1.057 267 I HN 0.312 nan 8.210 nan 0.000 0.413 268 K N 0.244 120.480 120.400 -0.273 0.000 2.057 268 K HA -0.171 4.149 4.320 0.000 0.000 0.207 268 K C 1.959 178.523 176.600 -0.060 0.000 1.049 268 K CA 1.201 57.311 56.287 -0.296 0.000 0.931 268 K CB -0.118 32.175 32.500 -0.345 0.000 0.714 268 K HN 0.086 nan 8.250 nan 0.000 0.440 269 L N -0.038 121.151 121.223 -0.057 0.000 2.093 269 L HA -0.080 4.260 4.340 0.000 0.000 0.208 269 L C 0.593 177.497 176.870 0.056 0.000 1.085 269 L CA 1.384 56.229 54.840 0.008 0.000 0.755 269 L CB 0.184 42.229 42.059 -0.023 0.000 0.904 269 L HN -0.113 nan 8.230 nan 0.000 0.435 270 V N 0.519 120.463 119.914 0.050 0.000 2.554 270 V HA 0.202 4.322 4.120 0.000 0.000 0.258 270 V C -1.590 174.584 176.094 0.134 0.000 0.919 270 V CA -0.746 61.618 62.300 0.106 0.000 0.910 270 V CB 1.102 32.978 31.823 0.088 0.000 1.100 270 V HN 0.049 nan 8.190 nan 0.000 0.491 271 P HA -0.170 nan 4.420 nan 0.000 0.220 271 P C 0.759 178.191 177.300 0.220 0.000 1.144 271 P CA 1.504 64.732 63.100 0.213 0.000 0.800 271 P CB 0.270 32.088 31.700 0.197 0.000 0.772 272 H N -2.005 117.251 119.070 0.309 0.000 2.551 272 H HA 0.131 4.687 4.556 0.000 0.000 0.271 272 H C 0.683 176.145 175.328 0.223 0.000 0.984 272 H CA -0.278 55.983 56.048 0.354 0.000 1.164 272 H CB -0.492 29.429 29.762 0.265 0.000 1.437 272 H HN 0.050 nan 8.280 nan 0.000 0.550 273 N N 1.555 120.376 118.700 0.201 0.000 2.399 273 N HA -0.077 4.663 4.740 0.000 0.000 0.259 273 N C 1.085 176.537 175.510 -0.097 0.000 1.160 273 N CA 0.178 53.257 53.050 0.048 0.000 0.946 273 N CB 0.614 39.122 38.487 0.035 0.000 1.156 273 N HN 0.379 nan 8.380 nan 0.000 0.489 274 E N 2.172 122.183 120.200 -0.315 0.000 2.204 274 E HA -0.153 4.197 4.350 0.000 0.000 0.195 274 E C 0.844 177.270 176.600 -0.290 0.000 0.990 274 E CA 0.796 56.878 56.400 -0.531 0.000 0.821 274 E CB 0.238 29.586 29.700 -0.587 0.000 0.750 274 E HN 0.642 nan 8.360 nan 0.000 0.477 275 S N 0.181 115.696 115.700 -0.309 0.000 2.368 275 S HA -0.162 4.308 4.470 0.000 0.000 0.225 275 S C 1.978 176.055 174.600 -0.872 0.000 1.030 275 S CA 0.986 58.886 58.200 -0.500 0.000 0.999 275 S CB -0.185 62.716 63.200 -0.498 0.000 0.844 275 S HN 0.486 nan 8.310 nan 0.000 0.459 276 A N 0.390 122.647 122.820 -0.940 0.000 1.902 276 A HA -0.119 4.201 4.320 0.000 0.000 0.217 276 A C 1.835 179.080 177.584 -0.564 0.000 1.181 276 A CA 1.284 52.687 52.037 -1.055 0.000 0.623 276 A CB -1.029 17.538 19.000 -0.722 0.000 0.818 276 A HN 0.674 nan 8.150 nan 0.000 0.443 277 W N 0.396 121.500 121.300 -0.327 0.000 2.358 277 W HA -0.137 4.523 4.660 0.000 0.000 0.303 277 W C 2.128 178.622 176.519 -0.042 0.000 1.208 277 W CA 1.169 58.447 57.345 -0.113 0.000 1.274 277 W CB -0.271 29.128 29.460 -0.103 0.000 1.138 277 W HN 0.321 nan 8.180 nan 0.000 0.515 278 N N -0.956 117.779 118.700 0.059 0.000 2.244 278 N HA -0.211 4.529 4.740 0.000 0.000 0.183 278 N C 1.352 176.868 175.510 0.009 0.000 1.016 278 N CA 1.295 54.352 53.050 0.011 0.000 0.866 278 N CB -1.033 37.421 38.487 -0.056 0.000 0.980 278 N HN 0.201 nan 8.380 nan 0.000 0.430 279 Y N 1.287 121.461 120.300 -0.209 0.000 2.163 279 Y HA -0.066 4.484 4.550 0.000 0.000 0.288 279 Y C 2.205 178.075 175.900 -0.049 0.000 1.136 279 Y CA 0.847 58.870 58.100 -0.129 0.000 1.147 279 Y CB -0.612 37.730 38.460 -0.196 0.000 0.987 279 Y HN -0.025 nan 8.280 nan 0.000 0.509 280 L N 1.154 122.346 121.223 -0.051 0.000 2.012 280 L HA -0.222 4.118 4.340 0.000 0.000 0.210 280 L C 2.472 179.380 176.870 0.064 0.000 1.073 280 L CA 2.430 57.241 54.840 -0.047 0.000 0.748 280 L CB -0.880 41.165 42.059 -0.022 0.000 0.891 280 L HN 0.276 nan 8.230 nan 0.000 0.431 281 K N -1.123 119.381 120.400 0.172 0.000 2.097 281 K HA -0.086 4.234 4.320 0.000 0.000 0.205 281 K C 1.999 178.529 176.600 -0.117 0.000 1.050 281 K CA 1.199 57.465 56.287 -0.035 0.000 0.938 281 K CB -0.555 31.802 32.500 -0.238 0.000 0.718 281 K HN 0.466 nan 8.250 nan 0.000 0.442 282 G N 2.058 110.775 108.800 -0.140 0.000 2.418 282 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 282 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 282 G C 1.490 176.243 174.900 -0.245 0.000 1.158 282 G CA 1.092 46.084 45.100 -0.181 0.000 0.771 282 G HN 0.541 nan 8.290 nan 0.000 0.545 283 I N -2.419 117.917 120.570 -0.389 0.000 3.251 283 I HA 0.288 4.458 4.170 0.000 0.000 0.277 283 I C 1.892 177.829 176.117 -0.300 0.000 1.268 283 I CA 0.655 61.653 61.300 -0.503 0.000 1.449 283 I CB -0.008 37.499 38.000 -0.822 0.000 1.083 283 I HN 0.086 nan 8.210 nan 0.000 0.464 284 L N 0.757 121.866 121.223 -0.191 0.000 2.609 284 L HA 0.096 4.436 4.340 0.000 0.000 0.230 284 L C 2.684 179.573 176.870 0.032 0.000 1.064 284 L CA 0.333 55.112 54.840 -0.102 0.000 0.873 284 L CB -0.303 41.671 42.059 -0.141 0.000 1.139 284 L HN 0.280 nan 8.230 nan 0.000 0.490 285 Q N 0.160 119.948 119.800 -0.019 0.000 2.170 285 Q HA -0.231 4.109 4.340 0.000 0.000 0.203 285 Q C 1.008 177.023 176.000 0.025 0.000 0.976 285 Q CA 1.845 57.646 55.803 -0.003 0.000 0.858 285 Q CB -0.242 28.463 28.738 -0.056 0.000 0.907 285 Q HN 0.327 nan 8.270 nan 0.000 0.433 286 D N 0.583 120.995 120.400 0.019 0.000 2.144 286 D HA -0.074 4.566 4.640 0.000 0.000 0.200 286 D C 1.939 178.272 176.300 0.056 0.000 0.978 286 D CA 0.767 54.787 54.000 0.032 0.000 0.833 286 D CB 0.025 40.841 40.800 0.027 0.000 0.961 286 D HN 0.192 nan 8.370 nan 0.000 0.470 287 R N -0.046 120.511 120.500 0.095 0.000 2.193 287 R HA 0.195 4.535 4.340 0.000 0.000 0.213 287 R C 0.850 177.200 176.300 0.083 0.000 1.055 287 R CA 0.665 56.829 56.100 0.108 0.000 0.995 287 R CB -0.307 30.111 30.300 0.198 0.000 0.893 287 R HN 0.181 nan 8.270 nan 0.000 0.459 288 G N 0.250 109.123 108.800 0.120 0.000 3.363 288 G HA2 -0.135 3.825 3.960 0.000 0.000 0.685 288 G HA3 -0.135 3.825 3.960 0.000 0.000 0.685 288 G C 0.386 175.388 174.900 0.169 0.000 1.199 288 G CA -0.665 44.489 45.100 0.090 0.000 0.946 288 G HN 0.110 nan 8.290 nan 0.000 0.558 289 L N 1.646 122.966 121.223 0.160 0.000 2.131 289 L HA -0.112 4.228 4.340 0.000 0.000 0.210 289 L C 3.094 180.092 176.870 0.213 0.000 1.092 289 L CA 2.127 57.109 54.840 0.237 0.000 0.759 289 L CB -0.439 41.717 42.059 0.161 0.000 0.903 289 L HN 0.871 nan 8.230 nan 0.000 0.435 290 S N -0.371 115.391 115.700 0.103 0.000 2.474 290 S HA -0.214 4.256 4.470 0.000 0.000 0.235 290 S C 1.989 176.574 174.600 -0.025 0.000 0.997 290 S CA 0.662 58.894 58.200 0.054 0.000 0.949 290 S CB -0.458 62.760 63.200 0.030 0.000 0.766 290 S HN 0.412 nan 8.310 nan 0.000 0.517 291 R N 0.366 120.788 120.500 -0.130 0.000 2.189 291 R HA -0.027 4.313 4.340 0.000 0.000 0.223 291 R C -0.425 175.520 176.300 -0.592 0.000 1.092 291 R CA 0.817 56.667 56.100 -0.416 0.000 0.989 291 R CB -0.076 29.842 30.300 -0.638 0.000 0.876 291 R HN 0.568 nan 8.270 nan 0.000 0.457 292 Y N 0.765 121.084 120.300 0.031 0.000 2.944 292 Y HA 0.311 4.861 4.550 0.000 0.000 0.335 292 Y C -1.572 174.345 175.900 0.028 0.000 1.075 292 Y CA -2.621 55.496 58.100 0.028 0.000 1.240 292 Y CB 1.348 39.827 38.460 0.032 0.000 1.167 292 Y HN 0.070 nan 8.280 nan 0.000 0.555 293 P HA -0.204 nan 4.420 nan 0.000 0.217 293 P C 0.597 177.943 177.300 0.076 0.000 1.148 293 P CA 1.508 64.651 63.100 0.072 0.000 0.828 293 P CB 0.587 32.310 31.700 0.037 0.000 0.783 294 N N -0.502 118.247 118.700 0.083 0.000 2.409 294 N HA -0.058 4.682 4.740 0.000 0.000 0.179 294 N C 1.755 177.289 175.510 0.040 0.000 1.032 294 N CA 0.253 53.336 53.050 0.055 0.000 0.898 294 N CB -0.965 37.551 38.487 0.048 0.000 0.971 294 N HN 0.101 nan 8.380 nan 0.000 0.441 295 L N 0.948 122.208 121.223 0.061 0.000 1.989 295 L HA -0.110 4.230 4.340 0.000 0.000 0.211 295 L C 2.032 178.896 176.870 -0.010 0.000 1.071 295 L CA 1.319 56.167 54.840 0.014 0.000 0.749 295 L CB -1.030 41.066 42.059 0.062 0.000 0.890 295 L HN 0.100 nan 8.230 nan 0.000 0.431 296 L N 0.364 121.602 121.223 0.026 0.000 1.971 296 L HA -0.272 4.068 4.340 0.000 0.000 0.215 296 L C 2.317 179.191 176.870 0.008 0.000 1.072 296 L CA 2.084 56.928 54.840 0.007 0.000 0.758 296 L CB -1.413 40.667 42.059 0.035 0.000 0.889 296 L HN 0.450 nan 8.230 nan 0.000 0.433 297 N N -0.183 118.531 118.700 0.024 0.000 2.061 297 N HA -0.249 4.491 4.740 0.000 0.000 0.193 297 N C 1.794 177.308 175.510 0.006 0.000 1.030 297 N CA 1.982 55.046 53.050 0.023 0.000 0.856 297 N CB -0.504 37.998 38.487 0.025 0.000 1.023 297 N HN 0.620 nan 8.380 nan 0.000 0.424 298 Q N 0.314 120.108 119.800 -0.011 0.000 2.170 298 Q HA 0.021 4.361 4.340 0.000 0.000 0.203 298 Q C 2.250 178.224 176.000 -0.043 0.000 0.976 298 Q CA 0.679 56.463 55.803 -0.033 0.000 0.858 298 Q CB -0.051 28.655 28.738 -0.054 0.000 0.907 298 Q HN 0.406 nan 8.270 nan 0.000 0.433 299 L N 0.155 121.349 121.223 -0.049 0.000 2.072 299 L HA -0.149 4.191 4.340 0.000 0.000 0.205 299 L C 2.269 179.145 176.870 0.011 0.000 1.079 299 L CA 0.752 55.574 54.840 -0.030 0.000 0.752 299 L CB -0.384 41.641 42.059 -0.057 0.000 0.906 299 L HN 0.259 nan 8.230 nan 0.000 0.436 300 L N -0.217 121.012 121.223 0.009 0.000 2.127 300 L HA -0.252 4.088 4.340 0.000 0.000 0.211 300 L C 1.998 178.888 176.870 0.033 0.000 1.089 300 L CA 1.010 55.866 54.840 0.026 0.000 0.757 300 L CB -0.602 41.479 42.059 0.037 0.000 0.899 300 L HN 0.302 nan 8.230 nan 0.000 0.434 301 D N -0.140 120.276 120.400 0.027 0.000 2.310 301 D HA -0.087 4.553 4.640 0.000 0.000 0.212 301 D C 2.207 178.546 176.300 0.065 0.000 0.965 301 D CA 0.959 54.980 54.000 0.035 0.000 0.879 301 D CB 0.113 40.924 40.800 0.018 0.000 0.921 301 D HN 0.349 nan 8.370 nan 0.000 0.510 302 L N 0.392 121.658 121.223 0.072 0.000 2.446 302 L HA 0.004 4.344 4.340 0.000 0.000 0.219 302 L C 2.301 179.268 176.870 0.161 0.000 1.116 302 L CA 0.146 55.076 54.840 0.149 0.000 0.844 302 L CB -0.075 42.042 42.059 0.097 0.000 0.970 302 L HN -0.086 nan 8.230 nan 0.000 0.457 303 Q N 0.453 120.307 119.800 0.090 0.000 2.133 303 Q HA -0.223 4.117 4.340 0.000 0.000 0.208 303 Q C -0.291 175.735 176.000 0.044 0.000 0.991 303 Q CA 1.929 57.765 55.803 0.055 0.000 0.867 303 Q CB -1.364 27.392 28.738 0.031 0.000 0.911 303 Q HN 0.468 nan 8.270 nan 0.000 0.417 304 P HA -0.120 nan 4.420 nan 0.000 0.202 304 P C 1.264 178.550 177.300 -0.024 0.000 1.171 304 P CA 1.912 65.019 63.100 0.012 0.000 0.925 304 P CB -0.173 31.537 31.700 0.017 0.000 0.760 305 S N -2.911 112.740 115.700 -0.081 0.000 2.605 305 S HA 0.062 4.532 4.470 0.000 0.000 0.217 305 S C 0.293 174.600 174.600 -0.488 0.000 0.958 305 S CA 0.155 58.194 58.200 -0.269 0.000 0.919 305 S CB -1.060 61.929 63.200 -0.352 0.000 0.780 305 S HN 0.296 nan 8.310 nan 0.000 0.507 306 H N 0.053 119.148 119.070 0.041 0.000 2.904 306 H HA 0.434 4.990 4.556 0.000 0.000 0.242 306 H C 0.089 175.441 175.328 0.040 0.000 1.193 306 H CA -0.324 55.755 56.048 0.052 0.000 0.946 306 H CB 0.349 30.143 29.762 0.055 0.000 2.135 306 H HN 0.248 nan 8.280 nan 0.000 0.652 307 S N 1.433 117.183 115.700 0.084 0.000 2.589 307 S HA 0.513 4.983 4.470 0.000 0.000 0.265 307 S C 0.293 174.844 174.600 -0.082 0.000 1.342 307 S CA 0.306 58.514 58.200 0.013 0.000 1.005 307 S CB 0.457 63.656 63.200 -0.001 0.000 0.909 307 S HN 0.574 nan 8.310 nan 0.000 0.555 308 S N 1.604 117.206 115.700 -0.164 0.000 2.633 308 S HA 0.406 4.876 4.470 0.000 0.000 0.271 308 S C -2.819 171.574 174.600 -0.345 0.000 1.112 308 S CA -0.915 57.121 58.200 -0.274 0.000 0.828 308 S CB 1.157 64.092 63.200 -0.443 0.000 1.086 308 S HN 0.445 nan 8.310 nan 0.000 0.461 309 P HA -0.013 nan 4.420 nan 0.000 0.226 309 P C 0.849 177.847 177.300 -0.502 0.000 1.153 309 P CA 1.025 63.858 63.100 -0.445 0.000 0.777 309 P CB -0.322 31.115 31.700 -0.438 0.000 0.794 310 Y N -0.256 119.786 120.300 -0.430 0.000 2.184 310 Y HA -0.078 4.472 4.550 0.000 0.000 0.290 310 Y C 2.758 178.045 175.900 -1.021 0.000 1.129 310 Y CA 0.313 57.969 58.100 -0.739 0.000 1.144 310 Y CB -1.006 36.748 38.460 -1.176 0.000 0.995 310 Y HN -0.164 nan 8.280 nan 0.000 0.513 311 L N -0.048 120.597 121.223 -0.964 0.000 2.017 311 L HA -0.229 4.111 4.340 0.000 0.000 0.208 311 L C 2.069 178.764 176.870 -0.293 0.000 1.073 311 L CA 1.211 55.622 54.840 -0.714 0.000 0.745 311 L CB -0.346 41.543 42.059 -0.284 0.000 0.894 311 L HN 0.224 nan 8.230 nan 0.000 0.432 312 I N 0.348 120.758 120.570 -0.266 0.000 2.226 312 I HA -0.262 3.908 4.170 0.000 0.000 0.245 312 I C 2.836 178.837 176.117 -0.193 0.000 1.100 312 I CA 1.506 62.682 61.300 -0.208 0.000 1.374 312 I CB -1.802 36.043 38.000 -0.259 0.000 1.057 312 I HN 0.338 nan 8.210 nan 0.000 0.413 313 A N 0.466 123.180 122.820 -0.176 0.000 1.902 313 A HA -0.226 4.095 4.320 0.000 0.000 0.217 313 A C 2.343 179.997 177.584 0.117 0.000 1.181 313 A CA 1.189 53.224 52.037 -0.002 0.000 0.623 313 A CB -1.051 18.097 19.000 0.245 0.000 0.818 313 A HN 0.356 nan 8.150 nan 0.000 0.443 314 F N 0.442 120.355 119.950 -0.063 0.000 2.134 314 F HA -0.157 4.370 4.527 0.000 0.000 0.299 314 F C 2.059 177.821 175.800 -0.064 0.000 1.097 314 F CA 1.485 59.488 58.000 0.006 0.000 1.264 314 F CB -0.098 38.948 39.000 0.076 0.000 1.001 314 F HN 0.130 nan 8.300 nan 0.000 0.479 315 L N -0.680 120.610 121.223 0.112 0.000 2.043 315 L HA -0.284 4.056 4.340 0.000 0.000 0.212 315 L C 2.283 178.961 176.870 -0.319 0.000 1.075 315 L CA 1.147 55.865 54.840 -0.203 0.000 0.752 315 L CB -1.016 40.910 42.059 -0.222 0.000 0.891 315 L HN 0.024 nan 8.230 nan 0.000 0.432 316 V N -0.373 119.505 119.914 -0.059 0.000 2.407 316 V HA -0.277 3.843 4.120 0.000 0.000 0.248 316 V C 2.110 178.267 176.094 0.105 0.000 1.055 316 V CA 1.813 64.168 62.300 0.092 0.000 1.049 316 V CB -0.549 31.348 31.823 0.123 0.000 0.662 316 V HN 0.448 nan 8.190 nan 0.000 0.455 317 D N 0.008 120.445 120.400 0.061 0.000 2.144 317 D HA -0.085 4.555 4.640 0.000 0.000 0.200 317 D C 2.119 178.428 176.300 0.015 0.000 0.978 317 D CA 1.255 55.266 54.000 0.018 0.000 0.833 317 D CB -0.047 40.672 40.800 -0.135 0.000 0.961 317 D HN 0.400 nan 8.370 nan 0.000 0.470 318 I N 0.106 120.677 120.570 0.001 0.000 2.202 318 I HA -0.282 3.888 4.170 0.000 0.000 0.242 318 I C 2.298 178.445 176.117 0.051 0.000 1.091 318 I CA 1.035 62.347 61.300 0.019 0.000 1.368 318 I CB -0.385 37.602 38.000 -0.022 0.000 1.058 318 I HN 0.043 nan 8.210 nan 0.000 0.410 319 Y N 0.763 121.107 120.300 0.074 0.000 2.181 319 Y HA -0.305 4.245 4.550 0.000 0.000 0.288 319 Y C 2.741 178.653 175.900 0.020 0.000 1.146 319 Y CA 1.214 59.336 58.100 0.037 0.000 1.164 319 Y CB -0.247 38.232 38.460 0.031 0.000 0.982 319 Y HN 0.223 nan 8.280 nan 0.000 0.515 320 E N 0.637 120.957 120.200 0.201 0.000 2.058 320 E HA -0.292 4.059 4.350 0.000 0.000 0.194 320 E C 1.613 178.269 176.600 0.094 0.000 0.997 320 E CA 1.785 58.273 56.400 0.145 0.000 0.801 320 E CB -0.133 29.647 29.700 0.134 0.000 0.746 320 E HN 0.374 nan 8.360 nan 0.000 0.450 321 D N -0.636 119.812 120.400 0.079 0.000 2.149 321 D HA -0.107 4.533 4.640 0.000 0.000 0.201 321 D C 2.035 178.352 176.300 0.029 0.000 0.972 321 D CA 1.068 55.100 54.000 0.054 0.000 0.835 321 D CB 0.046 40.880 40.800 0.056 0.000 0.966 321 D HN 0.212 nan 8.370 nan 0.000 0.476 322 M N -0.389 119.239 119.600 0.047 0.000 2.080 322 M HA -0.147 4.333 4.480 0.000 0.000 0.260 322 M C 2.212 178.477 176.300 -0.058 0.000 1.068 322 M CA 1.183 56.498 55.300 0.025 0.000 1.109 322 M CB -0.297 32.357 32.600 0.089 0.000 1.342 322 M HN 0.104 nan 8.290 nan 0.000 0.405 323 L N -0.582 120.564 121.223 -0.128 0.000 2.131 323 L HA -0.192 4.148 4.340 0.000 0.000 0.210 323 L C 2.312 178.912 176.870 -0.450 0.000 1.092 323 L CA 0.939 55.531 54.840 -0.414 0.000 0.759 323 L CB -0.541 41.116 42.059 -0.669 0.000 0.903 323 L HN 0.261 nan 8.230 nan 0.000 0.435 324 E N 0.374 120.474 120.200 -0.166 0.000 2.107 324 E HA -0.092 4.258 4.350 0.000 0.000 0.191 324 E C 0.865 177.458 176.600 -0.012 0.000 0.982 324 E CA 0.748 57.145 56.400 -0.005 0.000 0.809 324 E CB 0.176 29.912 29.700 0.060 0.000 0.756 324 E HN 0.331 nan 8.360 nan 0.000 0.459 325 N N 1.626 120.308 118.700 -0.030 0.000 2.714 325 N HA 0.037 4.777 4.740 0.000 0.000 0.298 325 N C -0.933 174.557 175.510 -0.033 0.000 1.298 325 N CA -0.001 53.037 53.050 -0.020 0.000 1.007 325 N CB 0.607 39.087 38.487 -0.013 0.000 1.318 325 N HN 0.179 nan 8.380 nan 0.000 0.516 326 Q N 0.310 120.080 119.800 -0.050 0.000 2.355 326 Q HA -0.210 4.130 4.340 0.000 0.000 0.359 326 Q C 0.572 176.547 176.000 -0.041 0.000 1.244 326 Q CA 0.272 56.044 55.803 -0.052 0.000 1.142 326 Q CB -1.291 27.431 28.738 -0.026 0.000 1.280 326 Q HN 0.621 nan 8.270 nan 0.000 0.300 327 C N -0.767 118.503 119.300 -0.050 0.000 2.480 327 C HA 0.436 4.896 4.460 0.000 0.000 0.344 327 C C 0.680 175.653 174.990 -0.028 0.000 1.380 327 C CA -1.141 57.859 59.018 -0.030 0.000 2.386 327 C CB 0.812 28.541 27.740 -0.018 0.000 2.210 327 C HN 0.534 nan 8.230 nan 0.000 0.640 328 D N 1.372 121.762 120.400 -0.017 0.000 2.362 328 D HA 0.155 4.795 4.640 0.000 0.000 0.242 328 D C 0.133 176.419 176.300 -0.024 0.000 1.132 328 D CA 0.692 54.682 54.000 -0.017 0.000 0.907 328 D CB 0.184 40.979 40.800 -0.009 0.000 1.195 328 D HN 0.681 nan 8.370 nan 0.000 0.429 329 N N 1.234 119.918 118.700 -0.026 0.000 2.738 329 N HA -0.209 4.531 4.740 0.000 0.000 0.249 329 N C 0.952 176.433 175.510 -0.049 0.000 1.047 329 N CA 0.445 53.474 53.050 -0.035 0.000 0.707 329 N CB -0.751 37.715 38.487 -0.035 0.000 0.937 329 N HN 0.444 nan 8.380 nan 0.000 0.545 330 K N 1.274 121.646 120.400 -0.047 0.000 2.071 330 K HA -0.226 4.094 4.320 0.000 0.000 0.217 330 K C 1.823 178.386 176.600 -0.062 0.000 1.054 330 K CA 2.360 58.611 56.287 -0.059 0.000 0.937 330 K CB -0.156 32.319 32.500 -0.042 0.000 0.719 330 K HN 0.560 nan 8.250 nan 0.000 0.454 331 E N -0.430 119.742 120.200 -0.047 0.000 2.072 331 E HA -0.213 4.137 4.350 0.000 0.000 0.191 331 E C 1.714 178.270 176.600 -0.074 0.000 0.985 331 E CA 1.545 57.916 56.400 -0.048 0.000 0.801 331 E CB -0.231 29.449 29.700 -0.034 0.000 0.750 331 E HN 0.444 nan 8.360 nan 0.000 0.452 332 D N 0.058 120.411 120.400 -0.078 0.000 2.123 332 D HA -0.190 4.450 4.640 0.000 0.000 0.196 332 D C 1.821 178.017 176.300 -0.173 0.000 0.992 332 D CA 1.210 55.150 54.000 -0.100 0.000 0.833 332 D CB -0.022 40.731 40.800 -0.078 0.000 0.954 332 D HN 0.166 nan 8.370 nan 0.000 0.455 333 I N 0.655 121.111 120.570 -0.191 0.000 2.202 333 I HA -0.173 3.997 4.170 0.000 0.000 0.242 333 I C 2.595 178.514 176.117 -0.331 0.000 1.091 333 I CA 0.689 61.792 61.300 -0.329 0.000 1.368 333 I CB -1.212 36.672 38.000 -0.194 0.000 1.058 333 I HN 0.284 nan 8.210 nan 0.000 0.410 334 L N 0.939 122.062 121.223 -0.166 0.000 1.990 334 L HA -0.304 4.036 4.340 0.000 0.000 0.213 334 L C 2.341 179.146 176.870 -0.108 0.000 1.072 334 L CA 1.915 56.701 54.840 -0.090 0.000 0.755 334 L CB -0.448 41.594 42.059 -0.028 0.000 0.889 334 L HN 0.335 nan 8.230 nan 0.000 0.432 335 N N 0.189 118.820 118.700 -0.116 0.000 2.166 335 N HA -0.202 4.538 4.740 0.000 0.000 0.186 335 N C 1.709 177.142 175.510 -0.128 0.000 1.019 335 N CA 1.245 54.236 53.050 -0.099 0.000 0.856 335 N CB -0.193 38.245 38.487 -0.081 0.000 0.993 335 N HN 0.375 nan 8.380 nan 0.000 0.426 336 K N 0.734 120.999 120.400 -0.225 0.000 2.057 336 K HA 0.008 4.328 4.320 0.000 0.000 0.207 336 K C 2.080 178.579 176.600 -0.168 0.000 1.049 336 K CA 1.262 57.392 56.287 -0.261 0.000 0.931 336 K CB -0.114 32.056 32.500 -0.551 0.000 0.714 336 K HN 0.131 nan 8.250 nan 0.000 0.440 337 A N 1.201 123.904 122.820 -0.195 0.000 1.898 337 A HA -0.125 4.195 4.320 0.000 0.000 0.216 337 A C 2.095 179.691 177.584 0.021 0.000 1.181 337 A CA 1.261 53.328 52.037 0.050 0.000 0.620 337 A CB -0.625 18.430 19.000 0.091 0.000 0.819 337 A HN 0.159 nan 8.150 nan 0.000 0.442 338 L N -0.817 120.394 121.223 -0.019 0.000 2.093 338 L HA -0.167 4.174 4.340 0.000 0.000 0.208 338 L C 2.615 179.466 176.870 -0.031 0.000 1.085 338 L CA 1.620 56.449 54.840 -0.018 0.000 0.755 338 L CB -0.538 41.507 42.059 -0.024 0.000 0.904 338 L HN 0.561 nan 8.230 nan 0.000 0.435 339 E N 0.817 120.993 120.200 -0.041 0.000 2.077 339 E HA -0.219 4.131 4.350 0.000 0.000 0.193 339 E C 2.330 178.895 176.600 -0.057 0.000 0.989 339 E CA 1.151 57.524 56.400 -0.044 0.000 0.800 339 E CB 0.022 29.696 29.700 -0.042 0.000 0.746 339 E HN 0.487 nan 8.360 nan 0.000 0.452 340 L N 0.122 121.314 121.223 -0.053 0.000 2.109 340 L HA -0.181 4.159 4.340 0.000 0.000 0.207 340 L C 2.774 179.513 176.870 -0.218 0.000 1.086 340 L CA 0.686 55.460 54.840 -0.110 0.000 0.760 340 L CB -0.374 41.651 42.059 -0.057 0.000 0.910 340 L HN 0.354 nan 8.230 nan 0.000 0.437 341 C N -0.170 119.037 119.300 -0.155 0.000 2.425 341 C HA -0.155 4.305 4.460 0.000 0.000 0.277 341 C C 2.755 177.675 174.990 -0.116 0.000 1.280 341 C CA 0.824 59.749 59.018 -0.154 0.000 1.744 341 C CB -0.521 27.237 27.740 0.030 0.000 1.989 341 C HN 0.493 nan 8.230 nan 0.000 0.491 342 E N 1.053 121.207 120.200 -0.076 0.000 2.046 342 E HA -0.057 4.293 4.350 0.000 0.000 0.190 342 E C 1.905 178.457 176.600 -0.080 0.000 0.982 342 E CA 1.081 57.452 56.400 -0.048 0.000 0.800 342 E CB -0.381 29.299 29.700 -0.033 0.000 0.756 342 E HN 0.569 nan 8.360 nan 0.000 0.449 343 I N 0.261 120.763 120.570 -0.113 0.000 2.208 343 I HA -0.312 3.858 4.170 0.000 0.000 0.245 343 I C 2.177 178.195 176.117 -0.165 0.000 1.097 343 I CA 0.938 62.166 61.300 -0.121 0.000 1.363 343 I CB -0.253 37.672 38.000 -0.125 0.000 1.051 343 I HN 0.163 nan 8.210 nan 0.000 0.413 344 L N 0.337 121.385 121.223 -0.291 0.000 2.005 344 L HA -0.177 4.163 4.340 0.000 0.000 0.207 344 L C 2.829 179.607 176.870 -0.153 0.000 1.072 344 L CA 1.481 56.072 54.840 -0.414 0.000 0.744 344 L CB -0.738 40.646 42.059 -1.125 0.000 0.895 344 L HN 0.205 nan 8.230 nan 0.000 0.433 345 A N -0.518 122.280 122.820 -0.037 0.000 1.972 345 A HA -0.150 4.170 4.320 0.000 0.000 0.219 345 A C 2.257 179.880 177.584 0.066 0.000 1.169 345 A CA 1.448 53.563 52.037 0.131 0.000 0.635 345 A CB -0.180 18.920 19.000 0.167 0.000 0.810 345 A HN 0.281 nan 8.150 nan 0.000 0.446 346 K N -1.562 118.845 120.400 0.012 0.000 2.335 346 K HA 0.114 4.434 4.320 0.000 0.000 0.195 346 K C 1.556 178.152 176.600 -0.008 0.000 1.058 346 K CA 0.983 57.273 56.287 0.005 0.000 0.988 346 K CB 0.510 33.007 32.500 -0.005 0.000 0.880 346 K HN 0.700 nan 8.250 nan 0.000 0.513 347 E N 0.302 120.485 120.200 -0.028 0.000 3.441 347 E HA 0.018 4.368 4.350 0.000 0.000 0.195 347 E C 1.283 177.857 176.600 -0.042 0.000 1.172 347 E CA 0.079 56.460 56.400 -0.032 0.000 1.457 347 E CB 0.510 30.187 29.700 -0.039 0.000 1.388 347 E HN -0.181 nan 8.360 nan 0.000 0.551 348 K N 0.833 121.188 120.400 -0.075 0.000 2.217 348 K HA -0.048 4.272 4.320 0.000 0.000 0.202 348 K C -0.153 176.395 176.600 -0.087 0.000 1.051 348 K CA 1.334 57.563 56.287 -0.096 0.000 0.952 348 K CB 0.238 32.650 32.500 -0.146 0.000 0.736 348 K HN -0.008 nan 8.250 nan 0.000 0.453 349 D N -1.519 118.853 120.400 -0.047 0.000 3.220 349 D HA 0.032 4.672 4.640 0.000 0.000 0.309 349 D C 0.252 176.642 176.300 0.150 0.000 1.276 349 D CA 0.081 54.110 54.000 0.049 0.000 0.736 349 D CB 0.090 40.952 40.800 0.103 0.000 1.304 349 D HN 0.080 nan 8.370 nan 0.000 0.582 350 T N -1.610 112.997 114.554 0.087 0.000 2.881 350 T HA -0.173 4.177 4.350 0.000 0.000 0.270 350 T C 1.982 176.745 174.700 0.106 0.000 1.068 350 T CA 0.481 62.640 62.100 0.099 0.000 1.131 350 T CB -0.142 68.757 68.868 0.052 0.000 0.871 350 T HN 0.269 nan 8.240 nan 0.000 0.479 351 I N 1.184 121.807 120.570 0.088 0.000 2.423 351 I HA -0.002 4.168 4.170 0.000 0.000 0.254 351 I C 2.151 178.312 176.117 0.074 0.000 1.151 351 I CA 1.175 62.514 61.300 0.065 0.000 1.421 351 I CB -0.205 37.822 38.000 0.045 0.000 1.079 351 I HN 0.097 nan 8.210 nan 0.000 0.431 352 R N 0.071 120.653 120.500 0.136 0.000 2.515 352 R HA 0.075 4.415 4.340 0.000 0.000 0.294 352 R C 1.852 178.273 176.300 0.203 0.000 1.021 352 R CA -0.009 56.156 56.100 0.109 0.000 1.081 352 R CB 0.050 30.380 30.300 0.050 0.000 1.263 352 R HN 0.421 nan 8.270 nan 0.000 0.557 353 K N 0.411 120.938 120.400 0.212 0.000 2.089 353 K HA -0.198 4.122 4.320 0.000 0.000 0.210 353 K C 0.939 177.641 176.600 0.169 0.000 1.048 353 K CA 1.334 57.750 56.287 0.216 0.000 0.926 353 K CB 0.025 32.605 32.500 0.134 0.000 0.714 353 K HN 0.030 nan 8.250 nan 0.000 0.448 354 E N 0.274 120.538 120.200 0.107 0.000 2.150 354 E HA -0.175 4.175 4.350 0.000 0.000 0.193 354 E C 1.883 178.537 176.600 0.091 0.000 0.985 354 E CA 1.055 57.503 56.400 0.081 0.000 0.814 354 E CB -0.302 29.422 29.700 0.040 0.000 0.752 354 E HN 0.541 nan 8.360 nan 0.000 0.466 355 Y N -0.502 119.736 120.300 -0.104 0.000 2.206 355 Y HA -0.155 4.395 4.550 0.000 0.000 0.292 355 Y C 2.011 177.832 175.900 -0.132 0.000 1.123 355 Y CA 1.393 59.363 58.100 -0.217 0.000 1.142 355 Y CB -0.631 37.539 38.460 -0.483 0.000 1.006 355 Y HN -0.024 nan 8.280 nan 0.000 0.518 356 W N 0.780 122.103 121.300 0.039 0.000 2.363 356 W HA -0.130 4.530 4.660 0.000 0.000 0.296 356 W C 2.506 178.982 176.519 -0.072 0.000 1.212 356 W CA 1.039 58.342 57.345 -0.070 0.000 1.260 356 W CB -0.189 29.290 29.460 0.032 0.000 1.131 356 W HN -0.102 nan 8.180 nan 0.000 0.530 357 R N -0.660 119.959 120.500 0.198 0.000 2.075 357 R HA -0.206 4.134 4.340 0.000 0.000 0.232 357 R C 2.099 178.440 176.300 0.068 0.000 1.126 357 R CA 1.793 57.963 56.100 0.116 0.000 0.963 357 R CB -1.061 29.300 30.300 0.102 0.000 0.858 357 R HN 0.315 nan 8.270 nan 0.000 0.435 358 Y N 1.468 121.722 120.300 -0.077 0.000 2.181 358 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 358 Y C 2.011 177.821 175.900 -0.150 0.000 1.146 358 Y CA 1.266 59.297 58.100 -0.114 0.000 1.164 358 Y CB -0.070 38.308 38.460 -0.137 0.000 0.982 358 Y HN -0.108 nan 8.280 nan 0.000 0.515 359 I N 0.603 121.004 120.570 -0.281 0.000 2.142 359 I HA -0.228 3.942 4.170 0.000 0.000 0.240 359 I C 2.715 178.724 176.117 -0.181 0.000 1.078 359 I CA 1.683 62.796 61.300 -0.311 0.000 1.343 359 I CB -1.959 35.937 38.000 -0.175 0.000 1.046 359 I HN 0.439 nan 8.210 nan 0.000 0.405 360 G N 0.297 109.063 108.800 -0.056 0.000 2.469 360 G HA2 -0.293 3.667 3.960 0.000 0.000 0.219 360 G HA3 -0.293 3.667 3.960 0.000 0.000 0.219 360 G C 1.976 176.821 174.900 -0.090 0.000 1.150 360 G CA 0.748 45.828 45.100 -0.034 0.000 0.763 360 G HN 0.286 nan 8.290 nan 0.000 0.561 361 R N 0.006 120.424 120.500 -0.136 0.000 2.092 361 R HA 0.025 4.365 4.340 0.000 0.000 0.231 361 R C 3.003 179.167 176.300 -0.226 0.000 1.119 361 R CA 1.351 57.360 56.100 -0.151 0.000 0.970 361 R CB -0.129 30.095 30.300 -0.127 0.000 0.864 361 R HN 0.345 nan 8.270 nan 0.000 0.440 362 S N 0.577 116.052 115.700 -0.374 0.000 2.355 362 S HA -0.058 4.412 4.470 0.000 0.000 0.222 362 S C 1.807 176.247 174.600 -0.267 0.000 1.031 362 S CA 0.902 58.871 58.200 -0.384 0.000 0.993 362 S CB -0.128 62.736 63.200 -0.560 0.000 0.859 362 S HN 0.235 nan 8.310 nan 0.000 0.453 363 L N 1.241 122.353 121.223 -0.184 0.000 2.083 363 L HA -0.136 4.204 4.340 0.000 0.000 0.209 363 L C 2.911 179.724 176.870 -0.095 0.000 1.083 363 L CA 1.088 55.880 54.840 -0.080 0.000 0.752 363 L CB -0.500 41.578 42.059 0.032 0.000 0.899 363 L HN 0.303 nan 8.230 nan 0.000 0.433 364 Q N -0.459 119.285 119.800 -0.093 0.000 2.046 364 Q HA -0.193 4.147 4.340 0.000 0.000 0.200 364 Q C 2.472 178.412 176.000 -0.099 0.000 0.975 364 Q CA 1.905 57.665 55.803 -0.071 0.000 0.836 364 Q CB -0.243 28.458 28.738 -0.062 0.000 0.896 364 Q HN 0.368 nan 8.270 nan 0.000 0.428 365 S N 0.717 116.335 115.700 -0.137 0.000 2.383 365 S HA -0.173 4.297 4.470 0.000 0.000 0.229 365 S C 1.546 176.049 174.600 -0.162 0.000 1.030 365 S CA 1.906 60.025 58.200 -0.135 0.000 1.002 365 S CB 0.027 63.140 63.200 -0.145 0.000 0.829 365 S HN 0.510 nan 8.310 nan 0.000 0.467 366 K N -1.862 118.370 120.400 -0.281 0.000 2.373 366 K HA 0.250 4.570 4.320 0.000 0.000 0.200 366 K C 0.627 177.021 176.600 -0.344 0.000 1.054 366 K CA -0.009 56.068 56.287 -0.350 0.000 1.065 366 K CB 0.098 32.330 32.500 -0.447 0.000 0.886 366 K HN 0.302 nan 8.250 nan 0.000 0.546 367 H N 0.896 119.946 119.070 -0.032 0.000 2.923 367 H HA 0.185 4.741 4.556 0.000 0.000 0.268 367 H C -0.005 175.305 175.328 -0.030 0.000 1.148 367 H CA -0.309 55.722 56.048 -0.027 0.000 1.146 367 H CB 0.616 30.363 29.762 -0.025 0.000 1.607 367 H HN 0.227 nan 8.280 nan 0.000 0.566 368 S N 1.214 116.942 115.700 0.048 0.000 2.585 368 S HA 0.068 4.538 4.470 0.000 0.000 0.273 368 S C 1.646 176.257 174.600 0.018 0.000 1.339 368 S CA -0.636 57.576 58.200 0.020 0.000 1.028 368 S CB 1.775 64.972 63.200 -0.006 0.000 0.906 368 S HN 0.559 nan 8.310 nan 0.000 0.528 369 R N 0.693 121.198 120.500 0.007 0.000 2.200 369 R HA -0.072 4.268 4.340 0.000 0.000 0.234 369 R C 1.027 177.328 176.300 0.002 0.000 1.127 369 R CA 1.433 57.536 56.100 0.004 0.000 0.989 369 R CB -0.368 29.930 30.300 -0.003 0.000 0.869 369 R HN 0.616 nan 8.270 nan 0.000 0.459 370 E N 0.832 121.031 120.200 -0.003 0.000 2.371 370 E HA 0.029 4.379 4.350 0.000 0.000 0.194 370 E C 1.813 178.409 176.600 -0.007 0.000 1.012 370 E CA 0.591 56.987 56.400 -0.006 0.000 0.860 370 E CB 0.168 29.862 29.700 -0.010 0.000 0.811 370 E HN 0.355 nan 8.360 nan 0.000 0.502 371 S N 1.866 117.562 115.700 -0.006 0.000 2.392 371 S HA -0.181 4.289 4.470 0.000 0.000 0.232 371 S C 1.456 176.052 174.600 -0.007 0.000 1.041 371 S CA 1.782 59.975 58.200 -0.012 0.000 1.026 371 S CB -0.182 63.009 63.200 -0.014 0.000 0.845 371 S HN 0.471 nan 8.310 nan 0.000 0.465 372 D N -0.193 120.208 120.400 0.002 0.000 2.369 372 D HA 0.019 4.659 4.640 0.000 0.000 0.211 372 D C 0.124 176.424 176.300 -0.000 0.000 1.077 372 D CA -0.051 53.951 54.000 0.003 0.000 0.842 372 D CB -0.021 40.786 40.800 0.010 0.000 0.947 372 D HN 0.217 nan 8.370 nan 0.000 0.509 373 I N 2.684 123.252 120.570 -0.002 0.000 2.416 373 I HA 0.237 4.407 4.170 0.000 0.000 0.288 373 I C -1.979 174.135 176.117 -0.005 0.000 1.051 373 I CA -2.078 59.220 61.300 -0.003 0.000 1.375 373 I CB 0.339 38.336 38.000 -0.004 0.000 1.407 373 I HN -0.235 nan 8.210 nan 0.000 0.516 374 P HA 0.106 nan 4.420 nan 0.000 0.267 374 P C 0.693 177.990 177.300 -0.005 0.000 1.200 374 P CA -0.152 62.946 63.100 -0.004 0.000 0.772 374 P CB 0.754 32.452 31.700 -0.003 0.000 0.855 375 A N 2.490 125.307 122.820 -0.005 0.000 1.948 375 A HA -0.235 4.085 4.320 0.000 0.000 0.220 375 A C 2.112 179.693 177.584 -0.005 0.000 1.177 375 A CA 2.403 54.436 52.037 -0.006 0.000 0.636 375 A CB -1.623 17.373 19.000 -0.006 0.000 0.815 375 A HN 0.636 nan 8.150 nan 0.000 0.449 376 S N -0.750 114.947 115.700 -0.004 0.000 2.402 376 S HA 0.026 4.496 4.470 0.000 0.000 0.229 376 S C 1.039 175.637 174.600 -0.004 0.000 1.021 376 S CA 0.671 58.869 58.200 -0.004 0.000 0.974 376 S CB -1.045 62.153 63.200 -0.003 0.000 0.800 376 S HN 0.237 nan 8.310 nan 0.000 0.484 377 V N 0.000 119.912 119.914 -0.004 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556