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 1n94_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 SKHSR 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 0.000 175.820 175.800 0.034 0.000 0.967 55 F CA 0.000 58.020 58.000 0.034 0.000 1.383 55 F CB 0.000 39.012 39.000 0.021 0.000 1.145 56 L N 0.320 121.667 121.223 0.207 0.000 2.347 56 L HA 0.347 4.688 4.340 0.002 0.000 0.172 56 L C 0.877 177.811 176.870 0.108 0.000 1.009 56 L CA 0.851 55.782 54.840 0.151 0.000 0.974 56 L CB -0.341 41.813 42.059 0.159 0.000 1.427 56 L HN -0.001 nan 8.230 nan 0.000 0.507 57 S N -1.794 113.958 115.700 0.088 0.000 2.685 57 S HA 0.411 4.882 4.470 0.002 0.000 0.282 57 S C 0.131 174.653 174.600 -0.130 0.000 1.159 57 S CA -0.584 57.615 58.200 -0.002 0.000 0.833 57 S CB 1.428 64.625 63.200 -0.005 0.000 1.151 57 S HN 0.389 nan 8.310 nan 0.000 0.485 58 L N 1.902 122.947 121.223 -0.297 0.000 2.446 58 L HA 0.208 4.549 4.340 0.002 0.000 0.219 58 L C 1.346 177.928 176.870 -0.481 0.000 1.116 58 L CA 1.307 55.723 54.840 -0.707 0.000 0.844 58 L CB -0.242 41.524 42.059 -0.489 0.000 0.970 58 L HN 0.785 nan 8.230 nan 0.000 0.457 59 D N -2.040 118.236 120.400 -0.207 0.000 2.392 59 D HA 0.018 4.659 4.640 0.002 0.000 0.206 59 D C 0.833 177.118 176.300 -0.025 0.000 1.046 59 D CA 0.512 54.453 54.000 -0.097 0.000 0.865 59 D CB -0.368 40.399 40.800 -0.055 0.000 0.969 59 D HN 0.339 nan 8.370 nan 0.000 0.509 60 S N 1.947 117.648 115.700 0.002 0.000 2.560 60 S HA 0.087 4.558 4.470 0.002 0.000 0.284 60 S C -1.045 173.608 174.600 0.089 0.000 1.327 60 S CA -0.815 57.416 58.200 0.052 0.000 1.055 60 S CB 1.466 64.711 63.200 0.074 0.000 0.868 60 S HN -0.032 nan 8.310 nan 0.000 0.506 61 P HA -0.137 nan 4.420 nan 0.000 0.216 61 P C 1.331 178.681 177.300 0.083 0.000 1.150 61 P CA 1.500 64.642 63.100 0.070 0.000 0.837 61 P CB -0.373 31.353 31.700 0.044 0.000 0.786 62 T N -1.962 112.636 114.554 0.073 0.000 3.308 62 T HA -0.100 4.251 4.350 0.002 0.000 0.255 62 T C 0.368 175.106 174.700 0.062 0.000 1.162 62 T CA -0.453 61.678 62.100 0.052 0.000 1.031 62 T CB -1.371 67.520 68.868 0.040 0.000 0.973 62 T HN -0.045 nan 8.240 nan 0.000 0.544 63 Y N 1.513 121.803 120.300 -0.018 0.000 2.425 63 Y HA 0.455 5.006 4.550 0.002 0.000 0.331 63 Y C -0.590 175.281 175.900 -0.048 0.000 1.157 63 Y CA -0.722 57.357 58.100 -0.036 0.000 1.372 63 Y CB 0.556 39.002 38.460 -0.023 0.000 1.253 63 Y HN -0.047 nan 8.280 nan 0.000 0.536 64 V N 7.205 126.616 119.914 -0.837 0.000 2.735 64 V HA 0.306 4.427 4.120 0.002 0.000 0.310 64 V C 0.083 175.611 176.094 -0.943 0.000 1.061 64 V CA -1.377 60.516 62.300 -0.678 0.000 0.913 64 V CB 1.662 33.256 31.823 -0.382 0.000 1.005 64 V HN 0.787 nan 8.190 nan 0.000 0.428 65 L N 1.793 122.691 121.223 -0.541 0.000 2.435 65 L HA 0.047 4.388 4.340 0.002 0.000 0.258 65 L C 0.984 177.628 176.870 -0.377 0.000 1.257 65 L CA 0.409 55.045 54.840 -0.340 0.000 0.823 65 L CB -0.065 41.907 42.059 -0.146 0.000 1.111 65 L HN 0.657 nan 8.230 nan 0.000 0.543 66 Y N -0.228 119.764 120.300 -0.514 0.000 2.397 66 Y HA -0.034 4.517 4.550 0.002 0.000 0.292 66 Y C 2.484 178.088 175.900 -0.494 0.000 1.115 66 Y CA 0.595 58.299 58.100 -0.659 0.000 1.208 66 Y CB -0.205 37.531 38.460 -1.206 0.000 1.046 66 Y HN 0.460 nan 8.280 nan 0.000 0.552 67 R N -0.178 120.154 120.500 -0.280 0.000 2.096 67 R HA -0.139 4.202 4.340 0.002 0.000 0.235 67 R C 0.409 176.713 176.300 0.007 0.000 1.127 67 R CA 1.926 58.019 56.100 -0.012 0.000 0.968 67 R CB -0.804 29.535 30.300 0.065 0.000 0.861 67 R HN 0.139 nan 8.270 nan 0.000 0.440 68 D N 0.750 121.110 120.400 -0.066 0.000 2.332 68 D HA 0.059 4.700 4.640 0.002 0.000 0.244 68 D C -0.164 176.092 176.300 -0.073 0.000 1.136 68 D CA 0.472 54.434 54.000 -0.063 0.000 0.884 68 D CB 0.111 40.853 40.800 -0.097 0.000 0.906 68 D HN 0.235 nan 8.370 nan 0.000 0.520 69 R N -0.386 120.089 120.500 -0.043 0.000 2.778 69 R HA 0.699 5.040 4.340 0.002 0.000 0.277 69 R C 0.647 176.991 176.300 0.072 0.000 0.977 69 R CA -0.674 55.418 56.100 -0.013 0.000 0.950 69 R CB 1.714 31.988 30.300 -0.043 0.000 1.165 69 R HN -0.063 nan 8.270 nan 0.000 0.474 70 A N 1.988 124.834 122.820 0.043 0.000 1.835 70 A HA -0.130 4.191 4.320 0.002 0.000 0.213 70 A C 1.589 179.187 177.584 0.023 0.000 1.210 70 A CA 0.942 52.998 52.037 0.033 0.000 0.605 70 A CB -0.386 18.617 19.000 0.004 0.000 0.860 70 A HN 0.872 nan 8.150 nan 0.000 0.447 71 E N -0.855 119.335 120.200 -0.017 0.000 2.444 71 E HA -0.241 4.110 4.350 0.002 0.000 0.204 71 E C 0.116 176.500 176.600 -0.360 0.000 1.049 71 E CA 1.061 57.361 56.400 -0.166 0.000 0.872 71 E CB -0.508 29.089 29.700 -0.171 0.000 0.791 71 E HN 0.831 nan 8.360 nan 0.000 0.548 72 W N -0.269 121.067 121.300 0.061 0.000 2.128 72 W HA 0.588 5.249 4.660 0.002 0.000 0.356 72 W C 1.076 177.710 176.519 0.192 0.000 0.891 72 W CA -0.036 57.412 57.345 0.172 0.000 2.408 72 W CB 0.742 30.358 29.460 0.260 0.000 1.234 72 W HN 0.124 nan 8.180 nan 0.000 0.597 73 A N 0.025 122.967 122.820 0.204 0.000 2.343 73 A HA 0.017 4.338 4.320 0.002 0.000 0.223 73 A C 1.428 179.075 177.584 0.106 0.000 1.214 73 A CA 0.614 52.753 52.037 0.170 0.000 0.900 73 A CB -0.060 19.002 19.000 0.103 0.000 0.942 73 A HN 0.238 nan 8.150 nan 0.000 0.507 74 D N -0.438 119.998 120.400 0.059 0.000 2.395 74 D HA 0.249 4.890 4.640 0.002 0.000 0.226 74 D C -0.105 176.205 176.300 0.017 0.000 1.146 74 D CA -0.016 53.992 54.000 0.013 0.000 0.830 74 D CB 0.133 40.911 40.800 -0.037 0.000 0.958 74 D HN 0.267 nan 8.370 nan 0.000 0.501 75 I N -0.154 120.457 120.570 0.069 0.000 2.827 75 I HA 0.317 4.488 4.170 0.002 0.000 0.298 75 I C -1.968 174.137 176.117 -0.020 0.000 1.235 75 I CA -0.878 60.440 61.300 0.029 0.000 1.021 75 I CB 2.554 40.597 38.000 0.073 0.000 1.259 75 I HN -0.257 nan 8.210 nan 0.000 0.427 76 D N 8.182 128.523 120.400 -0.099 0.000 2.256 76 D HA 0.425 5.066 4.640 0.002 0.000 0.240 76 D C -2.428 173.704 176.300 -0.279 0.000 1.062 76 D CA -0.832 53.085 54.000 -0.138 0.000 0.832 76 D CB 1.772 42.532 40.800 -0.067 0.000 1.135 76 D HN 0.360 nan 8.370 nan 0.000 0.484 77 P HA 0.010 nan 4.420 nan 0.000 0.269 77 P C -0.360 176.840 177.300 -0.166 0.000 1.217 77 P CA -0.294 62.568 63.100 -0.398 0.000 0.783 77 P CB 0.950 32.558 31.700 -0.154 0.000 0.898 78 V N 2.962 122.805 119.914 -0.117 0.000 2.266 78 V HA 0.184 4.305 4.120 0.002 0.000 0.266 78 V C -1.974 174.121 176.094 0.003 0.000 1.036 78 V CA -1.840 60.424 62.300 -0.059 0.000 0.828 78 V CB 0.625 32.400 31.823 -0.080 0.000 1.081 78 V HN 0.563 nan 8.190 nan 0.000 0.449 79 P HA -0.098 nan 4.420 nan 0.000 0.258 79 P C -0.069 177.270 177.300 0.065 0.000 1.172 79 P CA 0.360 63.496 63.100 0.061 0.000 0.762 79 P CB 0.664 32.395 31.700 0.052 0.000 0.764 80 Q N 3.553 123.415 119.800 0.103 0.000 2.244 80 Q HA -0.051 4.290 4.340 0.002 0.000 0.276 80 Q C 0.039 176.086 176.000 0.078 0.000 1.122 80 Q CA -0.155 55.711 55.803 0.105 0.000 0.920 80 Q CB -0.157 28.682 28.738 0.168 0.000 1.186 80 Q HN 0.278 nan 8.270 nan 0.000 0.393 81 N N 3.984 122.716 118.700 0.052 0.000 2.399 81 N HA -0.004 4.737 4.740 0.002 0.000 0.259 81 N C -0.822 174.708 175.510 0.034 0.000 1.160 81 N CA -0.005 53.066 53.050 0.036 0.000 0.946 81 N CB 0.792 39.293 38.487 0.023 0.000 1.156 81 N HN 0.495 nan 8.380 nan 0.000 0.489 82 D N 3.027 123.443 120.400 0.026 0.000 2.388 82 D HA 0.210 4.851 4.640 0.002 0.000 0.221 82 D C 0.720 177.023 176.300 0.005 0.000 1.133 82 D CA 0.361 54.370 54.000 0.015 0.000 0.831 82 D CB -0.273 40.528 40.800 0.000 0.000 0.962 82 D HN 0.788 nan 8.370 nan 0.000 0.502 83 G N 2.528 111.333 108.800 0.007 0.000 2.814 83 G HA2 -0.213 3.748 3.960 0.002 0.000 0.677 83 G HA3 -0.213 3.748 3.960 0.002 0.000 0.677 83 G C -1.427 173.472 174.900 -0.002 0.000 1.429 83 G CA -0.445 44.657 45.100 0.003 0.000 0.868 83 G HN -0.034 nan 8.290 nan 0.000 0.553 84 P HA -0.022 nan 4.420 nan 0.000 0.215 84 P C 0.970 178.265 177.300 -0.009 0.000 1.153 84 P CA 1.909 65.006 63.100 -0.005 0.000 0.853 84 P CB 0.200 31.898 31.700 -0.003 0.000 0.788 85 S N 0.208 115.902 115.700 -0.009 0.000 2.269 85 S HA 0.464 4.935 4.470 0.002 0.000 0.194 85 S C -2.446 172.144 174.600 -0.017 0.000 1.547 85 S CA -1.562 56.630 58.200 -0.013 0.000 1.186 85 S CB -0.479 62.714 63.200 -0.012 0.000 1.069 85 S HN -0.125 nan 8.310 nan 0.000 0.473 86 P HA 0.184 nan 4.420 nan 0.000 0.267 86 P C -1.027 176.253 177.300 -0.032 0.000 1.201 86 P CA -0.306 62.776 63.100 -0.029 0.000 0.775 86 P CB 0.613 32.287 31.700 -0.043 0.000 0.854 87 V N 1.675 121.570 119.914 -0.032 0.000 3.040 87 V HA 0.226 4.347 4.120 0.002 0.000 0.312 87 V C 0.059 176.128 176.094 -0.040 0.000 1.115 87 V CA -0.877 61.404 62.300 -0.032 0.000 0.998 87 V CB 2.010 33.821 31.823 -0.020 0.000 1.042 87 V HN 0.639 nan 8.190 nan 0.000 0.433 88 V N 0.572 120.461 119.914 -0.042 0.000 5.620 88 V HA -0.225 3.896 4.120 0.002 0.000 0.192 88 V C -0.066 175.985 176.094 -0.072 0.000 0.714 88 V CA 1.400 63.670 62.300 -0.050 0.000 0.544 88 V CB -1.808 29.996 31.823 -0.032 0.000 0.189 88 V HN 1.140 nan 8.190 nan 0.000 0.450 89 Q N 2.135 121.873 119.800 -0.102 0.000 2.222 89 Q HA 0.783 5.124 4.340 0.002 0.000 0.252 89 Q C -0.338 175.514 176.000 -0.245 0.000 0.926 89 Q CA -1.089 54.616 55.803 -0.164 0.000 0.899 89 Q CB 1.825 30.471 28.738 -0.152 0.000 1.250 89 Q HN 0.826 nan 8.270 nan 0.000 0.441 90 I N 3.257 123.566 120.570 -0.435 0.000 2.493 90 I HA 0.260 4.431 4.170 0.002 0.000 0.298 90 I C -0.190 175.488 176.117 -0.731 0.000 0.998 90 I CA -1.051 59.924 61.300 -0.542 0.000 1.137 90 I CB 1.733 39.410 38.000 -0.538 0.000 1.310 90 I HN 0.613 nan 8.210 nan 0.000 0.445 91 I N 6.276 126.585 120.570 -0.436 0.000 2.206 91 I HA 0.116 4.287 4.170 0.002 0.000 0.292 91 I C -0.342 175.621 176.117 -0.256 0.000 1.156 91 I CA -0.477 60.632 61.300 -0.317 0.000 1.356 91 I CB -1.404 36.492 38.000 -0.174 0.000 1.494 91 I HN 0.328 nan 8.210 nan 0.000 0.601 92 Y N 2.426 122.596 120.300 -0.218 0.000 2.717 92 Y HA 0.001 4.552 4.550 0.002 0.000 0.330 92 Y C 1.709 177.525 175.900 -0.139 0.000 1.217 92 Y CA -0.305 57.604 58.100 -0.320 0.000 1.506 92 Y CB -0.034 38.245 38.460 -0.302 0.000 1.268 92 Y HN 0.560 nan 8.280 nan 0.000 0.561 93 S N 1.932 117.659 115.700 0.046 0.000 2.572 93 S HA -0.003 4.468 4.470 0.002 0.000 0.267 93 S C 1.068 175.753 174.600 0.142 0.000 1.361 93 S CA -0.603 57.646 58.200 0.081 0.000 1.009 93 S CB 0.835 64.089 63.200 0.090 0.000 0.888 93 S HN 0.672 nan 8.310 nan 0.000 0.553 94 E N 1.280 121.550 120.200 0.116 0.000 2.038 94 E HA -0.182 4.169 4.350 0.002 0.000 0.195 94 E C 1.933 178.628 176.600 0.158 0.000 1.000 94 E CA 1.485 57.958 56.400 0.123 0.000 0.803 94 E CB -0.497 29.256 29.700 0.089 0.000 0.750 94 E HN 0.827 nan 8.360 nan 0.000 0.448 95 K N -0.007 120.498 120.400 0.174 0.000 2.032 95 K HA -0.187 4.134 4.320 0.002 0.000 0.209 95 K C 2.213 178.945 176.600 0.220 0.000 1.048 95 K CA 1.308 57.724 56.287 0.215 0.000 0.927 95 K CB -0.304 32.333 32.500 0.228 0.000 0.712 95 K HN 0.014 nan 8.250 nan 0.000 0.441 96 F N 1.915 121.894 119.950 0.048 0.000 2.031 96 F HA -0.151 4.377 4.527 0.002 0.000 0.295 96 F C 2.589 178.366 175.800 -0.038 0.000 1.133 96 F CA 1.948 59.938 58.000 -0.017 0.000 1.188 96 F CB -0.633 38.313 39.000 -0.089 0.000 0.974 96 F HN -0.025 nan 8.300 nan 0.000 0.473 97 R N 0.202 120.987 120.500 0.475 0.000 2.117 97 R HA -0.249 4.092 4.340 0.002 0.000 0.243 97 R C 2.060 178.496 176.300 0.227 0.000 1.143 97 R CA 2.212 58.509 56.100 0.328 0.000 0.968 97 R CB -0.812 29.683 30.300 0.325 0.000 0.863 97 R HN 0.473 nan 8.270 nan 0.000 0.444 98 D N -0.652 119.857 120.400 0.182 0.000 2.078 98 D HA -0.153 4.488 4.640 0.002 0.000 0.193 98 D C 1.878 178.212 176.300 0.056 0.000 0.990 98 D CA 1.974 56.047 54.000 0.121 0.000 0.827 98 D CB -0.009 40.831 40.800 0.066 0.000 0.975 98 D HN 0.075 nan 8.370 nan 0.000 0.451 99 V N 0.007 119.903 119.914 -0.031 0.000 2.222 99 V HA -0.347 3.774 4.120 0.002 0.000 0.252 99 V C 2.284 178.272 176.094 -0.178 0.000 1.060 99 V CA 2.174 64.322 62.300 -0.253 0.000 1.027 99 V CB -1.041 30.627 31.823 -0.258 0.000 0.644 99 V HN 0.312 nan 8.190 nan 0.000 0.448 100 Y N 0.623 120.787 120.300 -0.226 0.000 2.128 100 Y HA -0.212 4.338 4.550 0.002 0.000 0.284 100 Y C 2.576 178.485 175.900 0.016 0.000 1.154 100 Y CA 1.404 59.441 58.100 -0.106 0.000 1.149 100 Y CB -0.934 37.414 38.460 -0.186 0.000 0.976 100 Y HN 0.331 nan 8.280 nan 0.000 0.505 101 D N -1.039 119.477 120.400 0.194 0.000 2.172 101 D HA -0.247 4.394 4.640 0.002 0.000 0.196 101 D C 1.816 178.131 176.300 0.026 0.000 0.999 101 D CA 1.720 55.801 54.000 0.135 0.000 0.856 101 D CB -0.396 40.521 40.800 0.196 0.000 0.934 101 D HN 0.389 nan 8.370 nan 0.000 0.453 102 Y N -0.606 119.615 120.300 -0.132 0.000 2.365 102 Y HA -0.038 4.513 4.550 0.002 0.000 0.293 102 Y C 1.991 177.754 175.900 -0.228 0.000 1.119 102 Y CA 0.030 57.998 58.100 -0.221 0.000 1.203 102 Y CB -0.529 37.639 38.460 -0.486 0.000 1.026 102 Y HN -0.088 nan 8.280 nan 0.000 0.549 103 F N 1.108 120.894 119.950 -0.274 0.000 2.046 103 F HA -0.228 4.300 4.527 0.002 0.000 0.297 103 F C 2.219 177.862 175.800 -0.262 0.000 1.123 103 F CA 1.628 59.423 58.000 -0.342 0.000 1.199 103 F CB -0.585 38.094 39.000 -0.536 0.000 0.972 103 F HN -0.168 nan 8.300 nan 0.000 0.474 104 R N 0.665 120.984 120.500 -0.302 0.000 2.154 104 R HA -0.262 4.079 4.340 0.002 0.000 0.236 104 R C 2.476 178.540 176.300 -0.394 0.000 1.121 104 R CA 2.037 57.923 56.100 -0.357 0.000 0.915 104 R CB -1.484 28.750 30.300 -0.111 0.000 0.856 104 R HN 0.436 nan 8.270 nan 0.000 0.431 105 A N 0.558 123.215 122.820 -0.273 0.000 1.954 105 A HA -0.252 4.069 4.320 0.002 0.000 0.222 105 A C 2.408 179.845 177.584 -0.246 0.000 1.199 105 A CA 2.345 54.238 52.037 -0.241 0.000 0.657 105 A CB -0.918 17.922 19.000 -0.267 0.000 0.823 105 A HN 0.199 nan 8.150 nan 0.000 0.463 106 V N -0.737 118.996 119.914 -0.300 0.000 2.231 106 V HA -0.183 3.938 4.120 0.002 0.000 0.240 106 V C 2.361 178.122 176.094 -0.556 0.000 1.039 106 V CA 1.759 63.889 62.300 -0.283 0.000 0.998 106 V CB -0.882 30.844 31.823 -0.162 0.000 0.639 106 V HN 0.613 nan 8.190 nan 0.000 0.451 107 L N 0.319 120.921 121.223 -1.035 0.000 2.030 107 L HA -0.337 4.004 4.340 0.002 0.000 0.222 107 L C 2.516 179.031 176.870 -0.592 0.000 1.082 107 L CA 2.776 56.910 54.840 -1.177 0.000 0.785 107 L CB -0.884 40.386 42.059 -1.315 0.000 0.895 107 L HN 0.501 nan 8.230 nan 0.000 0.439 108 Q N -0.942 118.600 119.800 -0.431 0.000 2.234 108 Q HA -0.192 4.149 4.340 0.002 0.000 0.206 108 Q C 1.773 177.665 176.000 -0.180 0.000 0.980 108 Q CA 1.494 57.151 55.803 -0.244 0.000 0.869 108 Q CB 0.003 28.624 28.738 -0.194 0.000 0.912 108 Q HN 0.532 nan 8.270 nan 0.000 0.436 109 R N 0.096 120.479 120.500 -0.194 0.000 2.427 109 R HA 0.025 4.366 4.340 0.002 0.000 0.262 109 R C -0.246 176.007 176.300 -0.080 0.000 0.943 109 R CA 0.456 56.489 56.100 -0.112 0.000 1.081 109 R CB 0.286 30.533 30.300 -0.089 0.000 1.166 109 R HN 0.268 nan 8.270 nan 0.000 0.534 110 D N 2.269 122.592 120.400 -0.127 0.000 2.782 110 D HA -0.246 4.395 4.640 0.002 0.000 0.230 110 D C -0.349 176.027 176.300 0.126 0.000 1.165 110 D CA 0.776 54.774 54.000 -0.005 0.000 0.664 110 D CB -0.473 40.352 40.800 0.042 0.000 1.056 110 D HN 0.365 nan 8.370 nan 0.000 0.423 111 E N 0.314 120.571 120.200 0.096 0.000 2.161 111 E HA -0.063 4.288 4.350 0.002 0.000 0.263 111 E C 0.173 176.942 176.600 0.282 0.000 1.185 111 E CA -0.334 56.154 56.400 0.145 0.000 0.938 111 E CB 0.366 30.119 29.700 0.089 0.000 1.023 111 E HN 0.126 nan 8.360 nan 0.000 0.433 112 R N 2.920 123.526 120.500 0.177 0.000 4.464 112 R HA 0.059 4.400 4.340 0.002 0.000 0.229 112 R C 0.083 176.425 176.300 0.070 0.000 1.916 112 R CA -0.062 56.106 56.100 0.113 0.000 1.601 112 R CB -0.975 29.358 30.300 0.054 0.000 1.315 112 R HN 0.392 nan 8.270 nan 0.000 0.725 113 S N -0.953 114.810 115.700 0.105 0.000 2.617 113 S HA 0.097 4.568 4.470 0.002 0.000 0.269 113 S C 1.177 175.822 174.600 0.074 0.000 1.292 113 S CA -0.686 57.546 58.200 0.055 0.000 1.010 113 S CB 2.030 65.244 63.200 0.023 0.000 0.944 113 S HN 0.242 nan 8.310 nan 0.000 0.536 114 E N 1.269 121.477 120.200 0.014 0.000 2.204 114 E HA -0.153 4.198 4.350 0.002 0.000 0.194 114 E C 2.116 178.774 176.600 0.096 0.000 0.989 114 E CA 1.469 57.869 56.400 0.001 0.000 0.824 114 E CB -0.150 29.505 29.700 -0.075 0.000 0.756 114 E HN 0.821 nan 8.360 nan 0.000 0.477 115 R N -0.363 120.193 120.500 0.093 0.000 2.119 115 R HA 0.200 4.541 4.340 0.002 0.000 0.222 115 R C 2.241 178.858 176.300 0.528 0.000 1.088 115 R CA 0.974 57.211 56.100 0.227 0.000 0.984 115 R CB -0.434 29.824 30.300 -0.071 0.000 0.884 115 R HN 0.105 nan 8.270 nan 0.000 0.447 116 A N 1.472 124.555 122.820 0.438 0.000 1.902 116 A HA -0.131 4.190 4.320 0.002 0.000 0.217 116 A C 1.948 179.749 177.584 0.363 0.000 1.181 116 A CA 1.091 53.437 52.037 0.515 0.000 0.623 116 A CB -0.733 18.563 19.000 0.493 0.000 0.818 116 A HN 0.444 nan 8.150 nan 0.000 0.443 117 F N 1.008 121.029 119.950 0.118 0.000 2.015 117 F HA -0.289 4.239 4.527 0.002 0.000 0.297 117 F C 2.307 178.108 175.800 0.002 0.000 1.141 117 F CA 2.567 60.572 58.000 0.007 0.000 1.192 117 F CB -0.272 38.710 39.000 -0.031 0.000 0.957 117 F HN 0.135 nan 8.300 nan 0.000 0.491 118 K N -0.029 120.604 120.400 0.389 0.000 2.089 118 K HA -0.260 4.061 4.320 0.002 0.000 0.210 118 K C 1.917 178.551 176.600 0.056 0.000 1.048 118 K CA 1.855 58.260 56.287 0.198 0.000 0.926 118 K CB -0.810 31.816 32.500 0.209 0.000 0.714 118 K HN 0.336 nan 8.250 nan 0.000 0.448 119 L N 1.693 122.999 121.223 0.138 0.000 2.081 119 L HA -0.232 4.109 4.340 0.002 0.000 0.212 119 L C 2.433 179.181 176.870 -0.203 0.000 1.080 119 L CA 2.367 57.183 54.840 -0.040 0.000 0.754 119 L CB -1.028 40.992 42.059 -0.064 0.000 0.893 119 L HN 0.396 nan 8.230 nan 0.000 0.433 120 T N -2.939 111.489 114.554 -0.209 0.000 2.674 120 T HA -0.238 4.113 4.350 0.002 0.000 0.265 120 T C 2.014 176.430 174.700 -0.473 0.000 1.039 120 T CA 1.297 63.166 62.100 -0.384 0.000 1.150 120 T CB -0.608 68.001 68.868 -0.432 0.000 0.864 120 T HN 0.419 nan 8.240 nan 0.000 0.427 121 R N 1.468 121.701 120.500 -0.446 0.000 2.165 121 R HA -0.168 4.173 4.340 0.002 0.000 0.254 121 R C 2.313 178.443 176.300 -0.284 0.000 1.153 121 R CA 2.128 58.002 56.100 -0.376 0.000 0.971 121 R CB -0.661 29.425 30.300 -0.357 0.000 0.878 121 R HN 0.571 nan 8.270 nan 0.000 0.449 122 D N 0.090 120.335 120.400 -0.258 0.000 2.123 122 D HA -0.062 4.579 4.640 0.002 0.000 0.200 122 D C 1.821 177.916 176.300 -0.342 0.000 0.976 122 D CA 1.315 55.173 54.000 -0.236 0.000 0.831 122 D CB -0.238 40.478 40.800 -0.139 0.000 0.974 122 D HN 0.267 nan 8.370 nan 0.000 0.469 123 A N 0.740 123.253 122.820 -0.512 0.000 2.019 123 A HA -0.104 4.217 4.320 0.002 0.000 0.219 123 A C 2.288 179.553 177.584 -0.531 0.000 1.164 123 A CA 0.695 52.281 52.037 -0.753 0.000 0.644 123 A CB -0.556 17.732 19.000 -1.187 0.000 0.805 123 A HN 0.181 nan 8.150 nan 0.000 0.449 124 I N -1.240 119.034 120.570 -0.494 0.000 2.333 124 I HA -0.128 4.043 4.170 0.002 0.000 0.246 124 I C 2.397 178.393 176.117 -0.201 0.000 1.106 124 I CA 1.037 62.079 61.300 -0.429 0.000 1.411 124 I CB -0.138 37.499 38.000 -0.604 0.000 1.082 124 I HN 0.220 nan 8.210 nan 0.000 0.420 125 E N 0.935 121.034 120.200 -0.169 0.000 2.110 125 E HA -0.150 4.201 4.350 0.002 0.000 0.193 125 E C 2.183 178.740 176.600 -0.072 0.000 0.988 125 E CA 1.097 57.444 56.400 -0.088 0.000 0.804 125 E CB -0.212 29.431 29.700 -0.096 0.000 0.745 125 E HN 0.391 nan 8.360 nan 0.000 0.458 126 L N -0.125 121.021 121.223 -0.128 0.000 2.201 126 L HA -0.047 4.294 4.340 0.002 0.000 0.212 126 L C 0.871 177.738 176.870 -0.005 0.000 1.105 126 L CA 0.691 55.467 54.840 -0.107 0.000 0.775 126 L CB -0.072 41.720 42.059 -0.445 0.000 0.913 126 L HN 0.118 nan 8.230 nan 0.000 0.440 127 N N -0.661 118.017 118.700 -0.037 0.000 3.111 127 N HA 0.131 4.872 4.740 0.002 0.000 0.200 127 N C 0.157 175.685 175.510 0.030 0.000 1.464 127 N CA 0.243 53.315 53.050 0.037 0.000 0.758 127 N CB 0.850 39.371 38.487 0.057 0.000 1.548 127 N HN 0.002 nan 8.380 nan 0.000 0.595 128 A N 0.745 123.611 122.820 0.076 0.000 2.277 128 A HA 0.197 4.518 4.320 0.002 0.000 0.208 128 A C 1.609 179.431 177.584 0.397 0.000 1.202 128 A CA 1.331 53.504 52.037 0.228 0.000 0.762 128 A CB -0.201 18.949 19.000 0.251 0.000 0.770 128 A HN 0.559 nan 8.150 nan 0.000 0.487 129 A N -0.494 122.461 122.820 0.224 0.000 2.348 129 A HA 0.142 4.463 4.320 0.002 0.000 0.224 129 A C 0.913 178.614 177.584 0.195 0.000 1.227 129 A CA -0.196 51.965 52.037 0.206 0.000 0.885 129 A CB -0.202 18.877 19.000 0.132 0.000 0.933 129 A HN 0.397 nan 8.150 nan 0.000 0.506 130 N N 1.068 119.854 118.700 0.143 0.000 2.508 130 N HA 0.082 4.823 4.740 0.002 0.000 0.253 130 N C 0.753 176.307 175.510 0.074 0.000 1.145 130 N CA -0.292 52.741 53.050 -0.028 0.000 0.973 130 N CB 0.165 38.585 38.487 -0.112 0.000 1.305 130 N HN 0.499 nan 8.380 nan 0.000 0.506 131 Y N 2.105 122.535 120.300 0.217 0.000 2.315 131 Y HA -0.106 4.445 4.550 0.002 0.000 0.288 131 Y C 1.780 177.827 175.900 0.245 0.000 1.154 131 Y CA 1.021 59.269 58.100 0.245 0.000 1.229 131 Y CB -1.068 37.458 38.460 0.109 0.000 0.980 131 Y HN 0.212 nan 8.280 nan 0.000 0.540 132 T N 0.647 115.158 114.554 -0.071 0.000 2.708 132 T HA -0.163 4.188 4.350 0.002 0.000 0.266 132 T C 2.061 176.899 174.700 0.229 0.000 1.037 132 T CA 1.987 64.178 62.100 0.152 0.000 1.146 132 T CB -0.804 68.079 68.868 0.025 0.000 0.865 132 T HN 0.298 nan 8.240 nan 0.000 0.435 133 V N -0.265 119.601 119.914 -0.079 0.000 2.407 133 V HA -0.168 3.953 4.120 0.002 0.000 0.248 133 V C 2.106 178.115 176.094 -0.142 0.000 1.055 133 V CA 1.339 63.447 62.300 -0.320 0.000 1.049 133 V CB -0.869 30.445 31.823 -0.849 0.000 0.662 133 V HN 0.567 nan 8.190 nan 0.000 0.455 134 W N -0.428 120.847 121.300 -0.042 0.000 2.363 134 W HA -0.160 4.501 4.660 0.002 0.000 0.296 134 W C 2.634 179.195 176.519 0.070 0.000 1.212 134 W CA 1.790 59.095 57.345 -0.067 0.000 1.260 134 W CB -0.482 28.942 29.460 -0.061 0.000 1.131 134 W HN 0.360 nan 8.180 nan 0.000 0.530 135 H N -0.803 118.471 119.070 0.340 0.000 2.253 135 H HA -0.290 4.267 4.556 0.002 0.000 0.296 135 H C 1.912 177.426 175.328 0.311 0.000 1.074 135 H CA 2.250 58.492 56.048 0.323 0.000 1.263 135 H CB -1.112 28.842 29.762 0.321 0.000 1.363 135 H HN 0.063 nan 8.280 nan 0.000 0.489 136 F N 1.412 121.431 119.950 0.114 0.000 2.411 136 F HA -0.136 4.392 4.527 0.002 0.000 0.299 136 F C 2.565 178.379 175.800 0.023 0.000 1.077 136 F CA 1.484 59.510 58.000 0.044 0.000 1.439 136 F CB -0.353 38.766 39.000 0.199 0.000 1.085 136 F HN 0.150 nan 8.300 nan 0.000 0.564 137 R N 0.273 120.736 120.500 -0.062 0.000 2.052 137 R HA -0.058 4.283 4.340 0.002 0.000 0.226 137 R C 2.442 178.731 176.300 -0.018 0.000 1.145 137 R CA 1.036 57.032 56.100 -0.174 0.000 0.952 137 R CB -0.222 29.943 30.300 -0.225 0.000 0.847 137 R HN 0.179 nan 8.270 nan 0.000 0.431 138 R N 0.325 120.915 120.500 0.151 0.000 2.133 138 R HA -0.156 4.185 4.340 0.002 0.000 0.247 138 R C 2.261 178.684 176.300 0.206 0.000 1.151 138 R CA 1.848 58.138 56.100 0.317 0.000 0.971 138 R CB -0.690 29.818 30.300 0.348 0.000 0.866 138 R HN 0.138 nan 8.270 nan 0.000 0.447 139 V N 1.856 121.756 119.914 -0.023 0.000 2.219 139 V HA -0.288 3.833 4.120 0.002 0.000 0.248 139 V C 2.452 178.495 176.094 -0.086 0.000 1.053 139 V CA 2.056 64.304 62.300 -0.088 0.000 1.009 139 V CB -0.744 30.950 31.823 -0.214 0.000 0.636 139 V HN 0.280 nan 8.190 nan 0.000 0.445 140 L N -0.845 120.239 121.223 -0.231 0.000 2.089 140 L HA -0.257 4.084 4.340 0.002 0.000 0.213 140 L C 2.491 179.413 176.870 0.087 0.000 1.079 140 L CA 1.326 56.108 54.840 -0.096 0.000 0.758 140 L CB -0.729 41.285 42.059 -0.076 0.000 0.891 140 L HN 0.307 nan 8.230 nan 0.000 0.433 141 L N -0.519 120.821 121.223 0.194 0.000 2.017 141 L HA -0.203 4.138 4.340 0.002 0.000 0.208 141 L C 2.714 179.640 176.870 0.092 0.000 1.073 141 L CA 1.650 56.637 54.840 0.245 0.000 0.745 141 L CB -0.842 41.476 42.059 0.432 0.000 0.894 141 L HN 0.202 nan 8.230 nan 0.000 0.432 142 R N -0.457 120.078 120.500 0.058 0.000 2.113 142 R HA -0.197 4.144 4.340 0.002 0.000 0.231 142 R C 2.331 178.593 176.300 -0.063 0.000 1.129 142 R CA 2.262 58.319 56.100 -0.071 0.000 0.915 142 R CB -0.398 29.878 30.300 -0.040 0.000 0.837 142 R HN 0.320 nan 8.270 nan 0.000 0.430 143 S N 0.975 116.654 115.700 -0.035 0.000 2.363 143 S HA -0.136 4.335 4.470 0.002 0.000 0.218 143 S C 1.809 176.383 174.600 -0.042 0.000 1.035 143 S CA 1.371 59.551 58.200 -0.035 0.000 1.043 143 S CB -0.393 62.794 63.200 -0.022 0.000 0.986 143 S HN 0.243 nan 8.310 nan 0.000 0.423 144 L N 1.807 123.004 121.223 -0.043 0.000 2.551 144 L HA -0.009 4.332 4.340 0.002 0.000 0.230 144 L C 0.641 177.466 176.870 -0.076 0.000 1.163 144 L CA 0.986 55.785 54.840 -0.068 0.000 0.826 144 L CB -1.545 40.452 42.059 -0.103 0.000 0.943 144 L HN 0.365 nan 8.230 nan 0.000 0.452 145 Q N 0.381 120.144 119.800 -0.061 0.000 2.434 145 Q HA -0.213 4.127 4.340 0.002 0.000 0.366 145 Q C -0.200 175.763 176.000 -0.063 0.000 1.398 145 Q CA 0.481 56.245 55.803 -0.064 0.000 1.074 145 Q CB -0.659 28.040 28.738 -0.066 0.000 1.236 145 Q HN 0.324 nan 8.270 nan 0.000 0.329 146 K N 1.054 121.427 120.400 -0.044 0.000 2.090 146 K HA 0.238 4.559 4.320 0.002 0.000 0.250 146 K C 0.011 176.613 176.600 0.004 0.000 1.004 146 K CA -0.718 55.533 56.287 -0.060 0.000 0.919 146 K CB 0.610 33.067 32.500 -0.072 0.000 1.045 146 K HN 0.217 nan 8.250 nan 0.000 0.471 147 D N 1.557 121.956 120.400 -0.001 0.000 2.383 147 D HA 0.037 4.678 4.640 0.002 0.000 0.252 147 D C 0.900 177.249 176.300 0.081 0.000 1.166 147 D CA 0.039 54.056 54.000 0.029 0.000 0.879 147 D CB 0.635 41.444 40.800 0.015 0.000 1.164 147 D HN 0.336 nan 8.370 nan 0.000 0.462 148 L N 2.760 124.045 121.223 0.103 0.000 2.240 148 L HA -0.086 4.255 4.340 0.002 0.000 0.211 148 L C 2.170 179.102 176.870 0.103 0.000 1.106 148 L CA 0.354 55.283 54.840 0.148 0.000 0.793 148 L CB -0.175 42.005 42.059 0.203 0.000 0.927 148 L HN 0.410 nan 8.230 nan 0.000 0.446 149 Q N 0.155 119.997 119.800 0.070 0.000 2.083 149 Q HA -0.220 4.121 4.340 0.002 0.000 0.198 149 Q C 1.994 178.028 176.000 0.056 0.000 0.969 149 Q CA 1.241 57.070 55.803 0.043 0.000 0.838 149 Q CB -0.131 28.624 28.738 0.028 0.000 0.900 149 Q HN 0.357 nan 8.270 nan 0.000 0.436 150 E N 1.098 121.338 120.200 0.067 0.000 2.171 150 E HA -0.231 4.120 4.350 0.002 0.000 0.197 150 E C 1.698 178.379 176.600 0.135 0.000 0.997 150 E CA 1.501 57.950 56.400 0.081 0.000 0.810 150 E CB 0.067 29.805 29.700 0.062 0.000 0.738 150 E HN 0.213 nan 8.360 nan 0.000 0.467 151 E N -0.772 119.524 120.200 0.159 0.000 2.033 151 E HA -0.064 4.287 4.350 0.002 0.000 0.189 151 E C 1.866 178.559 176.600 0.156 0.000 0.979 151 E CA 1.127 57.668 56.400 0.234 0.000 0.802 151 E CB -0.241 29.607 29.700 0.247 0.000 0.763 151 E HN 0.191 nan 8.360 nan 0.000 0.449 152 M N 0.989 120.619 119.600 0.049 0.000 2.103 152 M HA -0.247 4.234 4.480 0.002 0.000 0.255 152 M C 1.837 178.088 176.300 -0.080 0.000 1.074 152 M CA 1.884 57.146 55.300 -0.063 0.000 1.090 152 M CB -1.513 31.040 32.600 -0.078 0.000 1.325 152 M HN 0.279 nan 8.290 nan 0.000 0.403 153 N N -1.189 117.508 118.700 -0.005 0.000 2.149 153 N HA -0.241 4.500 4.740 0.002 0.000 0.188 153 N C 1.762 177.302 175.510 0.051 0.000 1.019 153 N CA 1.285 54.338 53.050 0.006 0.000 0.857 153 N CB -0.377 38.139 38.487 0.048 0.000 0.997 153 N HN 0.317 nan 8.380 nan 0.000 0.426 154 Y N 1.647 121.944 120.300 -0.005 0.000 2.200 154 Y HA -0.066 4.485 4.550 0.002 0.000 0.290 154 Y C 2.134 178.033 175.900 -0.001 0.000 1.137 154 Y CA 0.755 58.867 58.100 0.019 0.000 1.163 154 Y CB -0.370 38.133 38.460 0.071 0.000 0.988 154 Y HN -0.039 nan 8.280 nan 0.000 0.518 155 I N 0.091 120.497 120.570 -0.274 0.000 2.617 155 I HA -0.173 3.998 4.170 0.002 0.000 0.256 155 I C 2.108 177.964 176.117 -0.436 0.000 1.167 155 I CA 0.997 62.059 61.300 -0.397 0.000 1.469 155 I CB -0.501 37.346 38.000 -0.255 0.000 1.098 155 I HN 0.280 nan 8.210 nan 0.000 0.436 156 I N 0.289 120.608 120.570 -0.419 0.000 2.179 156 I HA -0.316 3.855 4.170 0.002 0.000 0.242 156 I C 2.603 178.609 176.117 -0.186 0.000 1.088 156 I CA 1.221 62.215 61.300 -0.511 0.000 1.357 156 I CB -0.783 36.965 38.000 -0.421 0.000 1.051 156 I HN 0.285 nan 8.210 nan 0.000 0.409 157 A N 1.864 124.594 122.820 -0.151 0.000 1.837 157 A HA -0.240 4.081 4.320 0.002 0.000 0.216 157 A C 2.183 179.696 177.584 -0.118 0.000 1.210 157 A CA 1.840 53.829 52.037 -0.080 0.000 0.632 157 A CB -0.921 18.057 19.000 -0.036 0.000 0.843 157 A HN 0.281 nan 8.150 nan 0.000 0.448 158 I N 0.174 120.601 120.570 -0.238 0.000 2.091 158 I HA -0.317 3.854 4.170 0.002 0.000 0.240 158 I C 2.549 178.564 176.117 -0.170 0.000 1.046 158 I CA 1.755 62.931 61.300 -0.207 0.000 1.306 158 I CB -1.540 36.280 38.000 -0.301 0.000 1.018 158 I HN 0.373 nan 8.210 nan 0.000 0.404 159 I N 0.279 120.692 120.570 -0.260 0.000 2.163 159 I HA -0.317 3.854 4.170 0.002 0.000 0.243 159 I C 2.579 178.618 176.117 -0.129 0.000 1.085 159 I CA 1.567 62.674 61.300 -0.322 0.000 1.347 159 I CB -0.360 37.309 38.000 -0.552 0.000 1.044 159 I HN 0.236 nan 8.210 nan 0.000 0.408 160 E N 1.204 121.391 120.200 -0.021 0.000 2.130 160 E HA -0.255 4.096 4.350 0.002 0.000 0.196 160 E C 1.926 178.520 176.600 -0.009 0.000 0.998 160 E CA 1.677 58.082 56.400 0.007 0.000 0.806 160 E CB -0.003 29.727 29.700 0.051 0.000 0.738 160 E HN 0.483 nan 8.360 nan 0.000 0.459 161 E N -0.405 119.783 120.200 -0.020 0.000 2.028 161 E HA -0.081 4.270 4.350 0.002 0.000 0.190 161 E C 0.569 177.176 176.600 0.011 0.000 0.984 161 E CA 0.766 57.165 56.400 -0.003 0.000 0.800 161 E CB 0.056 29.753 29.700 -0.005 0.000 0.758 161 E HN 0.207 nan 8.360 nan 0.000 0.448 162 Q N 0.128 119.928 119.800 0.001 0.000 2.788 162 Q HA 0.138 4.479 4.340 0.002 0.000 0.285 162 Q C -2.165 173.867 176.000 0.053 0.000 1.063 162 Q CA -1.408 54.419 55.803 0.039 0.000 0.958 162 Q CB 1.467 30.234 28.738 0.049 0.000 1.211 162 Q HN 0.062 nan 8.270 nan 0.000 0.478 163 P HA -0.168 nan 4.420 nan 0.000 0.220 163 P C 0.492 178.046 177.300 0.424 0.000 1.148 163 P CA 0.937 64.177 63.100 0.234 0.000 0.803 163 P CB 0.344 32.165 31.700 0.201 0.000 0.782 164 K N -0.165 120.422 120.400 0.311 0.000 2.589 164 K HA 0.093 4.414 4.320 0.002 0.000 0.204 164 K C 0.319 177.164 176.600 0.408 0.000 1.029 164 K CA -0.006 56.513 56.287 0.385 0.000 1.177 164 K CB -1.037 31.613 32.500 0.250 0.000 0.902 164 K HN 0.198 nan 8.250 nan 0.000 0.501 165 N N -0.599 118.283 118.700 0.304 0.000 2.472 165 N HA 0.133 4.874 4.740 0.002 0.000 0.289 165 N C 0.526 176.065 175.510 0.049 0.000 1.156 165 N CA -0.278 52.902 53.050 0.216 0.000 0.940 165 N CB 0.727 39.277 38.487 0.105 0.000 1.200 165 N HN -0.075 nan 8.380 nan 0.000 0.511 166 Y N -0.430 119.785 120.300 -0.143 0.000 2.265 166 Y HA -0.042 4.509 4.550 0.002 0.000 0.290 166 Y C 2.248 178.053 175.900 -0.158 0.000 1.137 166 Y CA 0.114 58.090 58.100 -0.206 0.000 1.147 166 Y CB -0.057 38.346 38.460 -0.094 0.000 1.104 166 Y HN 0.555 nan 8.280 nan 0.000 0.514 167 Q N 0.392 120.183 119.800 -0.015 0.000 2.197 167 Q HA -0.184 4.157 4.340 0.002 0.000 0.207 167 Q C 2.207 177.801 176.000 -0.676 0.000 0.984 167 Q CA 1.660 57.276 55.803 -0.311 0.000 0.869 167 Q CB -1.494 27.014 28.738 -0.385 0.000 0.906 167 Q HN 0.447 nan 8.270 nan 0.000 0.426 168 V N -0.353 119.196 119.914 -0.609 0.000 2.515 168 V HA -0.159 3.962 4.120 0.002 0.000 0.250 168 V C 1.590 177.350 176.094 -0.557 0.000 1.058 168 V CA 1.299 63.155 62.300 -0.741 0.000 1.064 168 V CB -0.409 31.140 31.823 -0.457 0.000 0.675 168 V HN 0.364 nan 8.190 nan 0.000 0.461 169 W N -0.547 120.540 121.300 -0.355 0.000 2.463 169 W HA -0.053 4.607 4.660 0.001 0.000 0.316 169 W C 2.655 178.997 176.519 -0.296 0.000 1.170 169 W CA 1.489 58.636 57.345 -0.330 0.000 1.355 169 W CB -0.900 28.370 29.460 -0.316 0.000 1.159 169 W HN 0.301 nan 8.180 nan 0.000 0.487 170 H N -0.578 118.464 119.070 -0.047 0.000 2.466 170 H HA -0.291 4.266 4.556 0.002 0.000 0.297 170 H C 1.852 177.060 175.328 -0.201 0.000 1.113 170 H CA 2.333 58.304 56.048 -0.129 0.000 1.273 170 H CB -0.510 29.184 29.762 -0.112 0.000 1.371 170 H HN 0.280 nan 8.280 nan 0.000 0.528 171 H N 0.591 119.488 119.070 -0.288 0.000 2.495 171 H HA 0.029 4.586 4.556 0.002 0.000 0.287 171 H C 2.663 177.761 175.328 -0.383 0.000 1.033 171 H CA 1.342 57.170 56.048 -0.366 0.000 1.307 171 H CB -0.096 29.317 29.762 -0.582 0.000 1.401 171 H HN 0.272 nan 8.280 nan 0.000 0.555 172 R N 0.049 120.298 120.500 -0.419 0.000 2.119 172 R HA -0.039 4.302 4.340 0.002 0.000 0.222 172 R C 2.392 178.533 176.300 -0.265 0.000 1.088 172 R CA 0.875 56.737 56.100 -0.397 0.000 0.984 172 R CB -0.027 30.014 30.300 -0.431 0.000 0.884 172 R HN 0.261 nan 8.270 nan 0.000 0.447 173 R N 0.217 120.569 120.500 -0.247 0.000 2.066 173 R HA -0.091 4.250 4.340 0.002 0.000 0.232 173 R C 2.057 178.115 176.300 -0.403 0.000 1.131 173 R CA 1.701 57.623 56.100 -0.296 0.000 0.955 173 R CB -0.287 29.610 30.300 -0.673 0.000 0.851 173 R HN 0.077 nan 8.270 nan 0.000 0.432 174 V N 1.784 121.318 119.914 -0.634 0.000 2.231 174 V HA -0.328 3.793 4.120 0.002 0.000 0.248 174 V C 2.506 178.094 176.094 -0.843 0.000 1.054 174 V CA 2.123 63.979 62.300 -0.742 0.000 1.015 174 V CB -0.607 30.716 31.823 -0.833 0.000 0.638 174 V HN 0.366 nan 8.190 nan 0.000 0.444 175 L N -0.492 120.260 121.223 -0.785 0.000 1.990 175 L HA -0.234 4.107 4.340 0.002 0.000 0.213 175 L C 2.539 179.342 176.870 -0.112 0.000 1.072 175 L CA 1.723 56.272 54.840 -0.485 0.000 0.755 175 L CB -0.803 41.050 42.059 -0.344 0.000 0.889 175 L HN 0.217 nan 8.230 nan 0.000 0.432 176 V N 0.681 120.562 119.914 -0.056 0.000 2.252 176 V HA -0.325 3.796 4.120 0.002 0.000 0.249 176 V C 2.529 178.780 176.094 0.261 0.000 1.056 176 V CA 2.377 64.744 62.300 0.112 0.000 1.022 176 V CB -0.814 31.121 31.823 0.187 0.000 0.641 176 V HN 0.671 nan 8.190 nan 0.000 0.445 177 E N -1.135 119.269 120.200 0.339 0.000 2.209 177 E HA -0.272 4.079 4.350 0.002 0.000 0.196 177 E C 2.008 178.841 176.600 0.388 0.000 0.993 177 E CA 1.629 58.286 56.400 0.427 0.000 0.819 177 E CB -0.394 29.563 29.700 0.429 0.000 0.745 177 E HN 0.667 nan 8.360 nan 0.000 0.477 178 W N 1.261 122.636 121.300 0.126 0.000 2.379 178 W HA 0.006 4.667 4.660 0.002 0.000 0.307 178 W C 2.102 178.668 176.519 0.078 0.000 1.200 178 W CA 0.377 57.770 57.345 0.081 0.000 1.297 178 W CB -0.608 28.880 29.460 0.047 0.000 1.140 178 W HN 0.106 nan 8.180 nan 0.000 0.507 179 L N 0.690 122.112 121.223 0.331 0.000 2.376 179 L HA -0.080 4.261 4.340 0.002 0.000 0.219 179 L C 1.158 178.139 176.870 0.184 0.000 1.133 179 L CA 1.322 56.283 54.840 0.202 0.000 0.816 179 L CB -1.225 40.921 42.059 0.146 0.000 0.933 179 L HN 0.087 nan 8.230 nan 0.000 0.449 180 K N 0.085 120.635 120.400 0.250 0.000 3.349 180 K HA -0.224 4.097 4.320 0.002 0.000 0.310 180 K C 0.230 177.019 176.600 0.315 0.000 1.267 180 K CA 1.251 57.715 56.287 0.295 0.000 0.920 180 K CB -1.822 30.784 32.500 0.178 0.000 1.240 180 K HN 0.577 nan 8.250 nan 0.000 0.453 181 D N 0.374 120.873 120.400 0.165 0.000 2.453 181 D HA 0.257 4.898 4.640 0.002 0.000 0.238 181 D C -1.441 174.774 176.300 -0.141 0.000 1.088 181 D CA -1.874 52.149 54.000 0.039 0.000 0.854 181 D CB 1.379 42.198 40.800 0.031 0.000 1.076 181 D HN -0.094 nan 8.370 nan 0.000 0.533 182 P HA 0.010 nan 4.420 nan 0.000 0.267 182 P C 1.020 178.150 177.300 -0.283 0.000 1.289 182 P CA 0.021 62.802 63.100 -0.531 0.000 0.866 182 P CB 0.377 31.359 31.700 -1.197 0.000 1.309 183 S N 1.508 117.105 115.700 -0.171 0.000 2.390 183 S HA -0.343 4.128 4.470 0.002 0.000 0.234 183 S C 2.090 176.636 174.600 -0.090 0.000 1.063 183 S CA 1.671 59.806 58.200 -0.107 0.000 1.108 183 S CB -1.567 61.596 63.200 -0.061 0.000 0.975 183 S HN 0.235 nan 8.310 nan 0.000 0.442 184 Q N 0.863 120.617 119.800 -0.076 0.000 2.084 184 Q HA -0.127 4.214 4.340 0.002 0.000 0.202 184 Q C 2.376 178.372 176.000 -0.007 0.000 0.978 184 Q CA 1.388 57.164 55.803 -0.044 0.000 0.844 184 Q CB -0.257 28.444 28.738 -0.061 0.000 0.898 184 Q HN 0.608 nan 8.270 nan 0.000 0.426 185 E N 1.066 121.253 120.200 -0.022 0.000 2.041 185 E HA -0.262 4.089 4.350 0.002 0.000 0.227 185 E C 2.091 178.721 176.600 0.050 0.000 1.039 185 E CA 1.307 57.745 56.400 0.064 0.000 0.904 185 E CB -0.890 28.798 29.700 -0.020 0.000 0.808 185 E HN 0.344 nan 8.360 nan 0.000 0.510 186 L N 0.910 122.089 121.223 -0.073 0.000 2.151 186 L HA -0.300 4.041 4.340 0.002 0.000 0.219 186 L C 2.484 179.261 176.870 -0.155 0.000 1.083 186 L CA 1.809 56.563 54.840 -0.144 0.000 0.782 186 L CB -0.537 41.410 42.059 -0.185 0.000 0.891 186 L HN 0.269 nan 8.230 nan 0.000 0.439 187 E N -0.987 119.168 120.200 -0.075 0.000 2.051 187 E HA -0.188 4.163 4.350 0.002 0.000 0.189 187 E C 1.907 178.505 176.600 -0.004 0.000 0.979 187 E CA 1.015 57.381 56.400 -0.057 0.000 0.803 187 E CB -0.192 29.498 29.700 -0.016 0.000 0.761 187 E HN 0.341 nan 8.360 nan 0.000 0.451 188 F N 2.158 122.066 119.950 -0.069 0.000 2.000 188 F HA -0.261 4.267 4.527 0.002 0.000 0.296 188 F C 2.129 177.914 175.800 -0.026 0.000 1.159 188 F CA 1.539 59.511 58.000 -0.047 0.000 1.183 188 F CB -0.675 38.300 39.000 -0.042 0.000 0.959 188 F HN -0.107 nan 8.300 nan 0.000 0.490 189 I N 0.628 121.116 120.570 -0.137 0.000 2.161 189 I HA -0.482 3.689 4.170 0.002 0.000 0.246 189 I C 2.626 178.554 176.117 -0.314 0.000 1.048 189 I CA 1.711 62.885 61.300 -0.210 0.000 1.314 189 I CB -1.136 36.845 38.000 -0.031 0.000 1.014 189 I HN 0.420 nan 8.210 nan 0.000 0.418 190 A N 0.127 122.789 122.820 -0.263 0.000 1.908 190 A HA -0.338 3.982 4.320 0.002 0.000 0.218 190 A C 1.987 179.484 177.584 -0.145 0.000 1.181 190 A CA 2.483 54.399 52.037 -0.202 0.000 0.627 190 A CB -0.785 18.077 19.000 -0.229 0.000 0.818 190 A HN 0.539 nan 8.150 nan 0.000 0.445 191 D N -0.615 119.670 120.400 -0.191 0.000 2.144 191 D HA -0.123 4.518 4.640 0.002 0.000 0.200 191 D C 1.753 177.932 176.300 -0.202 0.000 0.978 191 D CA 1.156 55.060 54.000 -0.160 0.000 0.833 191 D CB -0.080 40.634 40.800 -0.143 0.000 0.961 191 D HN 0.316 nan 8.370 nan 0.000 0.470 192 I N 0.563 120.927 120.570 -0.344 0.000 2.179 192 I HA -0.197 3.974 4.170 0.002 0.000 0.242 192 I C 2.361 178.384 176.117 -0.157 0.000 1.088 192 I CA 0.865 62.006 61.300 -0.265 0.000 1.357 192 I CB -1.105 36.728 38.000 -0.279 0.000 1.051 192 I HN 0.227 nan 8.210 nan 0.000 0.409 193 L N 0.740 121.843 121.223 -0.200 0.000 2.450 193 L HA -0.172 4.169 4.340 0.002 0.000 0.224 193 L C 1.923 178.754 176.870 -0.065 0.000 1.149 193 L CA 0.765 55.501 54.840 -0.174 0.000 0.816 193 L CB -0.565 41.320 42.059 -0.290 0.000 0.932 193 L HN 0.395 nan 8.230 nan 0.000 0.449 194 N N -0.393 118.274 118.700 -0.055 0.000 2.336 194 N HA -0.044 4.697 4.740 0.002 0.000 0.189 194 N C 1.282 176.785 175.510 -0.012 0.000 1.113 194 N CA 0.329 53.369 53.050 -0.017 0.000 0.858 194 N CB 0.504 38.985 38.487 -0.010 0.000 0.970 194 N HN 0.533 nan 8.380 nan 0.000 0.471 195 Q N -1.180 118.608 119.800 -0.020 0.000 2.471 195 Q HA 0.110 4.451 4.340 0.002 0.000 0.241 195 Q C -0.519 175.489 176.000 0.013 0.000 0.886 195 Q CA 0.237 56.038 55.803 -0.004 0.000 0.953 195 Q CB 1.113 29.845 28.738 -0.011 0.000 1.108 195 Q HN 0.080 nan 8.270 nan 0.000 0.575 196 D N 0.031 120.438 120.400 0.012 0.000 2.346 196 D HA 0.269 4.910 4.640 0.002 0.000 0.255 196 D C -0.440 175.890 176.300 0.049 0.000 1.276 196 D CA -0.250 53.773 54.000 0.039 0.000 0.941 196 D CB 1.274 42.105 40.800 0.052 0.000 1.199 196 D HN 0.132 nan 8.370 nan 0.000 0.537 197 A N 3.367 126.232 122.820 0.075 0.000 2.253 197 A HA -0.058 4.263 4.320 0.002 0.000 0.203 197 A C 1.051 178.805 177.584 0.283 0.000 1.272 197 A CA 0.789 52.907 52.037 0.135 0.000 0.847 197 A CB -0.109 18.963 19.000 0.119 0.000 0.772 197 A HN 0.488 nan 8.150 nan 0.000 0.494 198 K N -0.469 120.075 120.400 0.239 0.000 2.637 198 K HA 0.065 4.386 4.320 0.002 0.000 0.184 198 K C -0.204 176.555 176.600 0.264 0.000 1.200 198 K CA -0.406 56.074 56.287 0.322 0.000 1.122 198 K CB 0.224 32.838 32.500 0.191 0.000 0.926 198 K HN 0.311 nan 8.250 nan 0.000 0.535 199 N N 1.598 120.389 118.700 0.152 0.000 2.429 199 N HA -0.082 4.659 4.740 0.002 0.000 0.271 199 N C 0.663 176.216 175.510 0.073 0.000 1.272 199 N CA 0.464 53.559 53.050 0.075 0.000 0.921 199 N CB 0.316 38.822 38.487 0.032 0.000 1.128 199 N HN 0.144 nan 8.380 nan 0.000 0.481 200 Y N 5.502 125.712 120.300 -0.150 0.000 2.014 200 Y HA -0.339 4.212 4.550 0.002 0.000 0.272 200 Y C 2.118 177.834 175.900 -0.307 0.000 1.164 200 Y CA 2.104 60.077 58.100 -0.212 0.000 1.114 200 Y CB -0.405 37.813 38.460 -0.403 0.000 0.961 200 Y HN 0.686 nan 8.280 nan 0.000 0.489 201 H N -0.685 118.251 119.070 -0.223 0.000 2.292 201 H HA -0.284 4.273 4.556 0.002 0.000 0.292 201 H C 2.350 177.078 175.328 -0.999 0.000 1.100 201 H CA 1.605 57.211 56.048 -0.737 0.000 1.238 201 H CB -1.347 27.750 29.762 -1.109 0.000 1.355 201 H HN 0.492 nan 8.280 nan 0.000 0.484 202 A N 0.814 123.173 122.820 -0.768 0.000 1.884 202 A HA -0.227 4.094 4.320 0.002 0.000 0.219 202 A C 2.541 179.831 177.584 -0.490 0.000 1.197 202 A CA 2.010 53.630 52.037 -0.695 0.000 0.637 202 A CB -1.382 17.380 19.000 -0.396 0.000 0.827 202 A HN 0.528 nan 8.150 nan 0.000 0.450 203 W N -0.624 120.490 121.300 -0.309 0.000 2.379 203 W HA -0.134 4.527 4.660 0.001 0.000 0.307 203 W C 2.744 179.059 176.519 -0.340 0.000 1.200 203 W CA 1.437 58.617 57.345 -0.275 0.000 1.297 203 W CB -0.291 28.995 29.460 -0.290 0.000 1.140 203 W HN 0.528 nan 8.180 nan 0.000 0.507 204 Q N -0.244 119.431 119.800 -0.208 0.000 2.002 204 Q HA -0.337 4.004 4.340 0.002 0.000 0.204 204 Q C 2.153 178.073 176.000 -0.133 0.000 0.988 204 Q CA 2.225 57.881 55.803 -0.244 0.000 0.843 204 Q CB -0.580 27.976 28.738 -0.303 0.000 0.908 204 Q HN 0.360 nan 8.270 nan 0.000 0.420 205 H N 0.240 119.146 119.070 -0.274 0.000 2.357 205 H HA -0.159 4.398 4.556 0.002 0.000 0.296 205 H C 2.125 177.483 175.328 0.050 0.000 1.108 205 H CA 2.333 58.319 56.048 -0.104 0.000 1.273 205 H CB -0.019 29.607 29.762 -0.226 0.000 1.367 205 H HN 0.162 nan 8.280 nan 0.000 0.498 206 R N 0.027 120.485 120.500 -0.071 0.000 2.073 206 R HA -0.158 4.183 4.340 0.002 0.000 0.234 206 R C 2.415 178.655 176.300 -0.100 0.000 1.134 206 R CA 1.891 57.938 56.100 -0.088 0.000 0.952 206 R CB -0.107 30.143 30.300 -0.082 0.000 0.850 206 R HN 0.528 nan 8.270 nan 0.000 0.433 207 Q N -0.838 118.877 119.800 -0.142 0.000 2.061 207 Q HA -0.252 4.089 4.340 0.002 0.000 0.204 207 Q C 1.744 177.708 176.000 -0.061 0.000 0.984 207 Q CA 2.064 57.685 55.803 -0.303 0.000 0.846 207 Q CB -0.329 28.021 28.738 -0.647 0.000 0.902 207 Q HN 0.464 nan 8.270 nan 0.000 0.421 208 W N 0.713 121.902 121.300 -0.185 0.000 2.332 208 W HA -0.231 4.430 4.660 0.002 0.000 0.321 208 W C 1.894 178.358 176.519 -0.092 0.000 1.219 208 W CA 1.540 58.820 57.345 -0.110 0.000 1.277 208 W CB -0.573 28.800 29.460 -0.145 0.000 1.161 208 W HN -0.144 nan 8.180 nan 0.000 0.476 209 V N 1.448 121.189 119.914 -0.289 0.000 2.546 209 V HA -0.327 3.794 4.120 0.002 0.000 0.254 209 V C 2.145 177.988 176.094 -0.419 0.000 1.076 209 V CA 2.039 64.005 62.300 -0.556 0.000 1.087 209 V CB -0.821 30.763 31.823 -0.398 0.000 0.674 209 V HN 0.300 nan 8.190 nan 0.000 0.470 210 I N -1.084 119.283 120.570 -0.337 0.000 2.480 210 I HA -0.149 4.022 4.170 0.002 0.000 0.251 210 I C 2.543 178.299 176.117 -0.601 0.000 1.124 210 I CA 0.948 61.962 61.300 -0.478 0.000 1.444 210 I CB -0.131 37.597 38.000 -0.454 0.000 1.098 210 I HN 0.351 nan 8.210 nan 0.000 0.428 211 Q N 0.522 120.136 119.800 -0.310 0.000 1.946 211 Q HA -0.157 4.184 4.340 0.002 0.000 0.199 211 Q C 2.038 177.931 176.000 -0.178 0.000 0.979 211 Q CA 0.975 56.706 55.803 -0.119 0.000 0.834 211 Q CB -0.129 28.692 28.738 0.139 0.000 0.899 211 Q HN 0.263 nan 8.270 nan 0.000 0.431 212 E N 0.127 120.139 120.200 -0.314 0.000 2.253 212 E HA -0.186 4.165 4.350 0.002 0.000 0.202 212 E C 0.796 177.057 176.600 -0.565 0.000 1.014 212 E CA 1.245 57.373 56.400 -0.453 0.000 0.823 212 E CB -0.002 29.230 29.700 -0.781 0.000 0.736 212 E HN 0.297 nan 8.360 nan 0.000 0.478 213 F N 0.050 119.761 119.950 -0.398 0.000 2.805 213 F HA 0.261 4.789 4.527 0.002 0.000 0.317 213 F C 0.105 175.762 175.800 -0.239 0.000 1.146 213 F CA -0.674 57.154 58.000 -0.286 0.000 1.265 213 F CB 0.409 39.227 39.000 -0.303 0.000 0.992 213 F HN -0.282 nan 8.300 nan 0.000 0.511 214 R N 1.014 121.445 120.500 -0.115 0.000 3.034 214 R HA -0.208 4.133 4.340 0.002 0.000 0.237 214 R C 0.011 176.211 176.300 -0.167 0.000 0.861 214 R CA 0.326 56.381 56.100 -0.074 0.000 0.588 214 R CB -2.510 27.843 30.300 0.088 0.000 1.035 214 R HN 0.495 nan 8.270 nan 0.000 0.488 215 L N -1.154 119.807 121.223 -0.436 0.000 2.791 215 L HA 0.133 4.474 4.340 0.002 0.000 0.239 215 L C 1.418 178.146 176.870 -0.237 0.000 1.203 215 L CA -0.401 54.277 54.840 -0.271 0.000 1.002 215 L CB -0.099 41.818 42.059 -0.237 0.000 1.295 215 L HN 0.276 nan 8.230 nan 0.000 0.504 216 W N 0.635 121.931 121.300 -0.005 0.000 2.277 216 W HA -0.286 4.375 4.660 0.001 0.000 0.330 216 W C 1.840 178.353 176.519 -0.010 0.000 1.263 216 W CA 1.388 58.726 57.345 -0.012 0.000 1.211 216 W CB -0.905 28.525 29.460 -0.050 0.000 1.167 216 W HN 0.243 nan 8.180 nan 0.000 0.459 217 D N -0.753 119.794 120.400 0.245 0.000 3.341 217 D HA -0.327 4.314 4.640 0.002 0.000 0.555 217 D C 0.676 177.031 176.300 0.092 0.000 1.144 217 D CA 2.380 56.453 54.000 0.121 0.000 1.558 217 D CB -1.262 39.582 40.800 0.074 0.000 0.293 217 D HN 0.184 nan 8.370 nan 0.000 0.645 218 N N 0.494 119.235 118.700 0.069 0.000 2.671 218 N HA 0.114 4.855 4.740 0.002 0.000 0.303 218 N C 0.603 176.166 175.510 0.088 0.000 1.351 218 N CA 0.091 53.178 53.050 0.062 0.000 0.991 218 N CB 1.327 39.833 38.487 0.032 0.000 1.307 218 N HN 0.275 nan 8.380 nan 0.000 0.512 219 E N 0.278 120.560 120.200 0.136 0.000 2.206 219 E HA 0.084 4.434 4.350 0.002 0.000 0.195 219 E C 1.569 178.296 176.600 0.212 0.000 0.935 219 E CA 0.081 56.602 56.400 0.202 0.000 0.875 219 E CB -0.063 29.784 29.700 0.246 0.000 0.841 219 E HN 0.127 nan 8.360 nan 0.000 0.477 220 L N 1.540 122.848 121.223 0.142 0.000 2.189 220 L HA -0.179 4.162 4.340 0.002 0.000 0.214 220 L C 2.267 179.158 176.870 0.035 0.000 1.097 220 L CA 2.145 57.021 54.840 0.061 0.000 0.764 220 L CB -0.574 41.488 42.059 0.005 0.000 0.900 220 L HN 0.340 nan 8.230 nan 0.000 0.436 221 Q N -2.071 117.772 119.800 0.071 0.000 2.046 221 Q HA -0.274 4.067 4.340 0.002 0.000 0.200 221 Q C 2.255 178.311 176.000 0.094 0.000 0.975 221 Q CA 1.743 57.582 55.803 0.059 0.000 0.836 221 Q CB -0.472 28.308 28.738 0.070 0.000 0.896 221 Q HN 0.575 nan 8.270 nan 0.000 0.428 222 Y N 0.898 121.210 120.300 0.019 0.000 2.040 222 Y HA -0.313 4.238 4.550 0.001 0.000 0.275 222 Y C 2.139 178.062 175.900 0.038 0.000 1.171 222 Y CA 1.812 59.933 58.100 0.035 0.000 1.123 222 Y CB -0.740 37.756 38.460 0.059 0.000 0.963 222 Y HN 0.002 nan 8.280 nan 0.000 0.493 223 V N 0.692 120.618 119.914 0.019 0.000 2.278 223 V HA -0.383 3.738 4.120 0.002 0.000 0.251 223 V C 2.239 178.202 176.094 -0.217 0.000 1.062 223 V CA 2.345 64.568 62.300 -0.128 0.000 1.038 223 V CB -0.756 31.001 31.823 -0.109 0.000 0.646 223 V HN 0.436 nan 8.190 nan 0.000 0.447 224 D N -0.889 119.414 120.400 -0.162 0.000 2.149 224 D HA -0.209 4.432 4.640 0.002 0.000 0.198 224 D C 2.148 178.384 176.300 -0.107 0.000 0.990 224 D CA 1.541 55.452 54.000 -0.148 0.000 0.839 224 D CB -0.124 40.617 40.800 -0.098 0.000 0.948 224 D HN 0.603 nan 8.370 nan 0.000 0.460 225 Q N 0.549 120.287 119.800 -0.103 0.000 1.975 225 Q HA -0.145 4.196 4.340 0.002 0.000 0.205 225 Q C 2.526 178.450 176.000 -0.125 0.000 0.990 225 Q CA 1.054 56.804 55.803 -0.089 0.000 0.845 225 Q CB -0.216 28.480 28.738 -0.071 0.000 0.913 225 Q HN 0.259 nan 8.270 nan 0.000 0.420 226 L N 0.806 121.891 121.223 -0.231 0.000 2.261 226 L HA -0.217 4.124 4.340 0.002 0.000 0.216 226 L C 2.496 179.298 176.870 -0.115 0.000 1.114 226 L CA 0.540 55.269 54.840 -0.184 0.000 0.777 226 L CB -0.412 41.496 42.059 -0.250 0.000 0.910 226 L HN 0.343 nan 8.230 nan 0.000 0.440 227 L N -0.266 120.868 121.223 -0.148 0.000 2.046 227 L HA -0.238 4.103 4.340 0.002 0.000 0.208 227 L C 2.672 179.531 176.870 -0.018 0.000 1.077 227 L CA 1.494 56.261 54.840 -0.122 0.000 0.747 227 L CB -0.329 41.618 42.059 -0.187 0.000 0.896 227 L HN 0.247 nan 8.230 nan 0.000 0.432 228 K N -0.107 120.284 120.400 -0.015 0.000 1.985 228 K HA -0.187 4.134 4.320 0.002 0.000 0.210 228 K C 1.889 178.498 176.600 0.015 0.000 1.047 228 K CA 1.562 57.857 56.287 0.013 0.000 0.932 228 K CB -0.296 32.209 32.500 0.008 0.000 0.716 228 K HN 0.313 nan 8.250 nan 0.000 0.439 229 E N 0.543 120.742 120.200 -0.001 0.000 2.164 229 E HA -0.225 4.126 4.350 0.002 0.000 0.206 229 E C 0.387 177.003 176.600 0.027 0.000 1.032 229 E CA 1.265 57.670 56.400 0.008 0.000 0.832 229 E CB -0.080 29.617 29.700 -0.006 0.000 0.742 229 E HN 0.243 nan 8.360 nan 0.000 0.460 230 D N -0.730 119.692 120.400 0.036 0.000 2.634 230 D HA -0.012 4.629 4.640 0.002 0.000 0.236 230 D C 0.211 176.576 176.300 0.109 0.000 1.323 230 D CA -0.136 53.903 54.000 0.066 0.000 0.884 230 D CB 0.677 41.515 40.800 0.063 0.000 1.496 230 D HN -0.080 nan 8.370 nan 0.000 0.525 231 V N 4.140 124.138 119.914 0.140 0.000 2.636 231 V HA -0.203 3.918 4.120 0.002 0.000 0.258 231 V C 1.818 178.131 176.094 0.365 0.000 1.092 231 V CA 1.917 64.378 62.300 0.269 0.000 1.110 231 V CB -0.269 31.698 31.823 0.240 0.000 0.685 231 V HN 0.431 nan 8.190 nan 0.000 0.481 232 R N 0.364 120.985 120.500 0.201 0.000 2.275 232 R HA 0.045 4.386 4.340 0.002 0.000 0.199 232 R C 1.096 177.490 176.300 0.158 0.000 0.989 232 R CA 0.243 56.426 56.100 0.138 0.000 1.016 232 R CB -0.430 29.915 30.300 0.074 0.000 0.918 232 R HN 0.481 nan 8.270 nan 0.000 0.473 233 N N 2.237 121.056 118.700 0.199 0.000 2.394 233 N HA -0.107 4.634 4.740 0.002 0.000 0.288 233 N C 0.392 176.039 175.510 0.228 0.000 1.272 233 N CA 0.292 53.440 53.050 0.163 0.000 1.004 233 N CB 0.183 38.739 38.487 0.116 0.000 1.393 233 N HN 0.129 nan 8.380 nan 0.000 0.488 234 N N 1.885 120.670 118.700 0.143 0.000 2.205 234 N HA -0.139 4.602 4.740 0.002 0.000 0.186 234 N C 1.174 176.714 175.510 0.051 0.000 1.015 234 N CA 1.516 54.638 53.050 0.120 0.000 0.862 234 N CB 0.236 38.737 38.487 0.024 0.000 0.986 234 N HN 0.362 nan 8.380 nan 0.000 0.429 235 S N -0.851 114.808 115.700 -0.067 0.000 2.356 235 S HA -0.092 4.379 4.470 0.002 0.000 0.223 235 S C 2.003 176.257 174.600 -0.576 0.000 1.032 235 S CA 0.993 58.986 58.200 -0.345 0.000 1.005 235 S CB -0.416 62.533 63.200 -0.418 0.000 0.867 235 S HN 0.181 nan 8.310 nan 0.000 0.449 236 V N 0.320 119.991 119.914 -0.406 0.000 2.332 236 V HA -0.202 3.919 4.120 0.002 0.000 0.248 236 V C 1.920 177.773 176.094 -0.402 0.000 1.055 236 V CA 1.588 63.605 62.300 -0.471 0.000 1.038 236 V CB -0.753 30.908 31.823 -0.270 0.000 0.651 236 V HN 0.588 nan 8.190 nan 0.000 0.450 237 W N 0.295 121.447 121.300 -0.247 0.000 2.342 237 W HA -0.211 4.450 4.660 0.002 0.000 0.297 237 W C 2.487 178.911 176.519 -0.159 0.000 1.213 237 W CA 1.825 59.031 57.345 -0.232 0.000 1.251 237 W CB -0.691 28.659 29.460 -0.183 0.000 1.136 237 W HN 0.338 nan 8.180 nan 0.000 0.526 238 N N 0.171 118.880 118.700 0.016 0.000 2.244 238 N HA -0.228 4.513 4.740 0.002 0.000 0.183 238 N C 1.702 177.208 175.510 -0.006 0.000 1.016 238 N CA 1.687 54.741 53.050 0.006 0.000 0.866 238 N CB -0.388 38.037 38.487 -0.104 0.000 0.980 238 N HN 0.068 nan 8.380 nan 0.000 0.430 239 Q N 1.112 120.780 119.800 -0.220 0.000 2.050 239 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 239 Q C 2.110 178.192 176.000 0.135 0.000 0.980 239 Q CA 1.633 57.373 55.803 -0.104 0.000 0.840 239 Q CB -0.385 28.149 28.738 -0.340 0.000 0.898 239 Q HN 0.438 nan 8.270 nan 0.000 0.424 240 R N -0.744 119.758 120.500 0.002 0.000 2.103 240 R HA -0.235 4.106 4.340 0.002 0.000 0.234 240 R C 2.124 178.572 176.300 0.247 0.000 1.132 240 R CA 1.886 58.004 56.100 0.029 0.000 0.925 240 R CB -0.881 29.291 30.300 -0.214 0.000 0.842 240 R HN 0.502 nan 8.270 nan 0.000 0.430 241 H N -0.507 118.735 119.070 0.286 0.000 2.570 241 H HA -0.134 4.423 4.556 0.002 0.000 0.280 241 H C 0.981 176.496 175.328 0.311 0.000 1.038 241 H CA 1.099 57.378 56.048 0.384 0.000 1.186 241 H CB 0.031 30.018 29.762 0.376 0.000 1.339 241 H HN 0.346 nan 8.280 nan 0.000 0.615 242 F N -0.419 119.677 119.950 0.245 0.000 2.399 242 F HA 0.012 4.540 4.527 0.001 0.000 0.282 242 F C 2.027 177.944 175.800 0.196 0.000 1.027 242 F CA 0.427 58.563 58.000 0.226 0.000 1.333 242 F CB -0.526 38.611 39.000 0.229 0.000 1.132 242 F HN -0.069 nan 8.300 nan 0.000 0.590 243 V N 1.416 121.410 119.914 0.133 0.000 2.720 243 V HA -0.250 3.871 4.120 0.002 0.000 0.256 243 V C 2.141 178.109 176.094 -0.209 0.000 1.082 243 V CA 1.932 64.242 62.300 0.017 0.000 1.101 243 V CB -0.670 31.272 31.823 0.199 0.000 0.693 243 V HN 0.378 nan 8.190 nan 0.000 0.479 244 I N 0.415 120.904 120.570 -0.135 0.000 2.522 244 I HA -0.083 4.088 4.170 0.002 0.000 0.240 244 I C 2.657 178.622 176.117 -0.252 0.000 1.078 244 I CA 1.163 62.318 61.300 -0.241 0.000 1.422 244 I CB -0.649 37.181 38.000 -0.283 0.000 1.188 244 I HN 0.371 nan 8.210 nan 0.000 0.442 245 S N 1.062 116.730 115.700 -0.054 0.000 2.441 245 S HA -0.223 4.248 4.470 0.002 0.000 0.242 245 S C 1.433 175.899 174.600 -0.224 0.000 1.018 245 S CA 1.975 60.127 58.200 -0.080 0.000 0.988 245 S CB -0.713 62.364 63.200 -0.204 0.000 0.778 245 S HN 0.421 nan 8.310 nan 0.000 0.498 246 N N 0.463 118.912 118.700 -0.418 0.000 2.280 246 N HA 0.160 4.901 4.740 0.002 0.000 0.192 246 N C 1.489 176.521 175.510 -0.796 0.000 1.109 246 N CA 0.925 53.608 53.050 -0.611 0.000 0.855 246 N CB 0.556 38.508 38.487 -0.892 0.000 0.974 246 N HN 0.786 nan 8.380 nan 0.000 0.482 247 T N -4.912 109.237 114.554 -0.674 0.000 3.238 247 T HA 0.031 4.382 4.350 0.002 0.000 0.242 247 T C 1.773 176.249 174.700 -0.374 0.000 0.980 247 T CA 0.916 62.650 62.100 -0.610 0.000 1.235 247 T CB -0.521 68.003 68.868 -0.574 0.000 1.069 247 T HN 0.067 nan 8.240 nan 0.000 0.407 248 T N -1.196 113.159 114.554 -0.332 0.000 2.990 248 T HA 0.526 4.877 4.350 0.002 0.000 0.249 248 T C 1.353 175.903 174.700 -0.249 0.000 1.039 248 T CA 0.742 62.684 62.100 -0.263 0.000 1.036 248 T CB -0.419 68.292 68.868 -0.262 0.000 0.994 248 T HN 1.362 nan 8.240 nan 0.000 0.489 249 G N 0.821 109.453 108.800 -0.280 0.000 2.860 249 G HA2 -0.209 3.752 3.960 0.002 0.000 0.553 249 G HA3 -0.209 3.752 3.960 0.002 0.000 0.553 249 G C -0.168 174.575 174.900 -0.262 0.000 1.439 249 G CA -0.033 44.977 45.100 -0.151 0.000 0.879 249 G HN 0.430 nan 8.290 nan 0.000 0.545 250 Y N 0.543 120.783 120.300 -0.101 0.000 2.467 250 Y HA 0.218 4.769 4.550 0.002 0.000 0.250 250 Y C 2.786 178.672 175.900 -0.023 0.000 1.155 250 Y CA 0.767 58.829 58.100 -0.063 0.000 1.249 250 Y CB 0.557 38.975 38.460 -0.069 0.000 1.146 250 Y HN 0.734 nan 8.280 nan 0.000 0.524 251 S N -0.832 114.922 115.700 0.090 0.000 2.382 251 S HA -0.184 4.287 4.470 0.002 0.000 0.228 251 S C 0.857 175.479 174.600 0.037 0.000 1.027 251 S CA 0.704 58.943 58.200 0.065 0.000 0.991 251 S CB -0.406 62.815 63.200 0.034 0.000 0.823 251 S HN 0.382 nan 8.310 nan 0.000 0.469 252 D N 2.036 122.432 120.400 -0.008 0.000 2.502 252 D HA -0.023 4.618 4.640 0.002 0.000 0.249 252 D C 1.068 177.369 176.300 0.002 0.000 1.188 252 D CA 0.043 54.029 54.000 -0.023 0.000 0.890 252 D CB 0.568 41.327 40.800 -0.068 0.000 1.140 252 D HN 0.108 nan 8.370 nan 0.000 0.505 253 R N 3.700 124.208 120.500 0.014 0.000 2.119 253 R HA -0.197 4.144 4.340 0.002 0.000 0.246 253 R C 1.845 178.161 176.300 0.026 0.000 1.146 253 R CA 1.616 57.736 56.100 0.033 0.000 0.962 253 R CB -1.033 29.278 30.300 0.019 0.000 0.863 253 R HN 0.577 nan 8.270 nan 0.000 0.442 254 A N 0.539 123.359 122.820 0.000 0.000 1.898 254 A HA -0.062 4.259 4.320 0.002 0.000 0.216 254 A C 2.545 180.117 177.584 -0.019 0.000 1.181 254 A CA 1.359 53.391 52.037 -0.007 0.000 0.620 254 A CB -0.417 18.570 19.000 -0.021 0.000 0.819 254 A HN 0.101 nan 8.150 nan 0.000 0.442 255 V N -0.097 119.787 119.914 -0.050 0.000 2.244 255 V HA -0.224 3.897 4.120 0.002 0.000 0.244 255 V C 2.486 178.549 176.094 -0.051 0.000 1.042 255 V CA 1.855 64.092 62.300 -0.104 0.000 1.006 255 V CB -0.854 30.845 31.823 -0.205 0.000 0.641 255 V HN 0.624 nan 8.190 nan 0.000 0.446 256 L N 0.001 121.233 121.223 0.015 0.000 2.131 256 L HA -0.184 4.157 4.340 0.002 0.000 0.210 256 L C 2.668 179.593 176.870 0.092 0.000 1.092 256 L CA 1.836 56.742 54.840 0.110 0.000 0.759 256 L CB -0.325 41.828 42.059 0.156 0.000 0.903 256 L HN 0.466 nan 8.230 nan 0.000 0.435 257 E N 0.525 120.768 120.200 0.072 0.000 2.017 257 E HA -0.322 4.029 4.350 0.002 0.000 0.193 257 E C 2.272 178.911 176.600 0.065 0.000 0.997 257 E CA 1.588 58.029 56.400 0.069 0.000 0.804 257 E CB -0.266 29.466 29.700 0.053 0.000 0.757 257 E HN 0.474 nan 8.360 nan 0.000 0.448 258 R N 0.341 120.869 120.500 0.046 0.000 2.112 258 R HA -0.207 4.134 4.340 0.002 0.000 0.242 258 R C 2.265 178.626 176.300 0.103 0.000 1.137 258 R CA 2.131 58.262 56.100 0.051 0.000 0.944 258 R CB -0.183 30.119 30.300 0.003 0.000 0.857 258 R HN 0.170 nan 8.270 nan 0.000 0.435 259 E N 0.087 120.355 120.200 0.112 0.000 2.012 259 E HA -0.169 4.182 4.350 0.002 0.000 0.197 259 E C 2.176 178.939 176.600 0.271 0.000 1.007 259 E CA 1.522 58.056 56.400 0.222 0.000 0.816 259 E CB -0.634 29.263 29.700 0.328 0.000 0.762 259 E HN 0.230 nan 8.360 nan 0.000 0.451 260 V N 1.801 121.819 119.914 0.173 0.000 2.250 260 V HA -0.347 3.774 4.120 0.002 0.000 0.253 260 V C 2.624 178.774 176.094 0.094 0.000 1.065 260 V CA 2.416 64.774 62.300 0.096 0.000 1.039 260 V CB -0.771 31.058 31.823 0.009 0.000 0.647 260 V HN 0.258 nan 8.190 nan 0.000 0.446 261 Q N -0.229 119.629 119.800 0.095 0.000 1.935 261 Q HA -0.303 4.038 4.340 0.002 0.000 0.212 261 Q C 2.106 178.179 176.000 0.121 0.000 1.008 261 Q CA 2.778 58.627 55.803 0.077 0.000 0.868 261 Q CB -1.043 27.744 28.738 0.082 0.000 0.946 261 Q HN 0.680 nan 8.270 nan 0.000 0.418 262 Y N 0.826 121.157 120.300 0.052 0.000 2.062 262 Y HA -0.335 4.216 4.550 0.002 0.000 0.276 262 Y C 2.230 178.195 175.900 0.109 0.000 1.189 262 Y CA 2.676 60.820 58.100 0.072 0.000 1.130 262 Y CB -1.020 37.486 38.460 0.078 0.000 0.959 262 Y HN 0.281 nan 8.280 nan 0.000 0.499 263 T N 1.577 116.428 114.554 0.495 0.000 2.592 263 T HA -0.298 4.053 4.350 0.002 0.000 0.267 263 T C 1.998 176.703 174.700 0.008 0.000 1.060 263 T CA 2.437 64.756 62.100 0.365 0.000 1.167 263 T CB -0.800 68.260 68.868 0.319 0.000 0.863 263 T HN 0.413 nan 8.240 nan 0.000 0.431 264 L N 0.798 121.976 121.223 -0.076 0.000 2.081 264 L HA -0.160 4.181 4.340 0.002 0.000 0.212 264 L C 2.870 179.656 176.870 -0.140 0.000 1.080 264 L CA 1.210 55.939 54.840 -0.185 0.000 0.754 264 L CB -0.662 41.300 42.059 -0.161 0.000 0.893 264 L HN 0.219 nan 8.230 nan 0.000 0.433 265 E N 0.009 120.131 120.200 -0.130 0.000 2.023 265 E HA -0.220 4.131 4.350 0.002 0.000 0.196 265 E C 2.237 178.754 176.600 -0.139 0.000 1.003 265 E CA 1.374 57.681 56.400 -0.155 0.000 0.809 265 E CB -0.336 29.209 29.700 -0.258 0.000 0.755 265 E HN 0.404 nan 8.360 nan 0.000 0.449 266 M N 0.255 119.741 119.600 -0.190 0.000 2.267 266 M HA -0.101 4.380 4.480 0.002 0.000 0.263 266 M C 2.432 178.739 176.300 0.012 0.000 1.063 266 M CA 1.019 56.282 55.300 -0.062 0.000 1.090 266 M CB -1.024 31.619 32.600 0.073 0.000 1.392 266 M HN 0.090 nan 8.290 nan 0.000 0.422 267 I N 0.077 120.623 120.570 -0.041 0.000 2.163 267 I HA -0.310 3.861 4.170 0.002 0.000 0.240 267 I C 2.485 178.709 176.117 0.178 0.000 1.081 267 I CA 1.311 62.635 61.300 0.041 0.000 1.353 267 I CB -0.373 37.487 38.000 -0.233 0.000 1.054 267 I HN 0.333 nan 8.210 nan 0.000 0.407 268 K N 0.720 121.177 120.400 0.094 0.000 2.026 268 K HA -0.130 4.191 4.320 0.002 0.000 0.208 268 K C 2.130 178.862 176.600 0.221 0.000 1.048 268 K CA 1.231 57.633 56.287 0.192 0.000 0.929 268 K CB -0.248 32.275 32.500 0.039 0.000 0.713 268 K HN 0.276 nan 8.250 nan 0.000 0.439 269 L N 0.649 121.940 121.223 0.112 0.000 2.079 269 L HA -0.139 4.202 4.340 0.002 0.000 0.210 269 L C 0.627 177.563 176.870 0.109 0.000 1.081 269 L CA 0.783 55.677 54.840 0.090 0.000 0.752 269 L CB 0.028 42.110 42.059 0.039 0.000 0.896 269 L HN -0.060 nan 8.230 nan 0.000 0.433 270 V N -0.998 119.001 119.914 0.141 0.000 2.558 270 V HA 0.158 4.279 4.120 0.002 0.000 0.261 270 V C -1.773 174.465 176.094 0.241 0.000 0.958 270 V CA -0.718 61.676 62.300 0.156 0.000 0.852 270 V CB 1.322 33.215 31.823 0.118 0.000 1.067 270 V HN -0.061 nan 8.190 nan 0.000 0.468 271 P HA -0.164 nan 4.420 nan 0.000 0.218 271 P C 0.723 178.156 177.300 0.222 0.000 1.146 271 P CA 1.549 64.866 63.100 0.362 0.000 0.820 271 P CB 0.086 31.988 31.700 0.337 0.000 0.778 272 H N -3.490 115.647 119.070 0.111 0.000 2.542 272 H HA 0.153 4.710 4.556 0.002 0.000 0.283 272 H C 0.446 175.667 175.328 -0.178 0.000 1.059 272 H CA -0.475 55.621 56.048 0.079 0.000 1.162 272 H CB -0.851 29.017 29.762 0.177 0.000 1.539 272 H HN -0.012 nan 8.280 nan 0.000 0.543 273 N N 1.960 120.660 118.700 -0.001 0.000 2.434 273 N HA -0.090 4.651 4.740 0.002 0.000 0.273 273 N C 0.844 176.196 175.510 -0.264 0.000 1.210 273 N CA 0.214 53.214 53.050 -0.083 0.000 0.992 273 N CB 0.179 38.675 38.487 0.013 0.000 1.355 273 N HN 0.510 nan 8.380 nan 0.000 0.495 274 E N 1.243 121.111 120.200 -0.554 0.000 2.501 274 E HA -0.097 4.254 4.350 0.002 0.000 0.203 274 E C 0.464 176.880 176.600 -0.306 0.000 1.072 274 E CA 0.433 56.438 56.400 -0.659 0.000 0.885 274 E CB 0.448 29.763 29.700 -0.642 0.000 0.813 274 E HN 0.486 nan 8.360 nan 0.000 0.556 275 S N -0.405 115.091 115.700 -0.340 0.000 2.398 275 S HA 0.051 4.522 4.470 0.002 0.000 0.220 275 S C 1.955 176.116 174.600 -0.731 0.000 1.046 275 S CA 0.471 58.355 58.200 -0.527 0.000 0.953 275 S CB 0.006 62.748 63.200 -0.764 0.000 0.856 275 S HN 0.441 nan 8.310 nan 0.000 0.506 276 A N 1.014 123.328 122.820 -0.844 0.000 1.927 276 A HA -0.206 4.115 4.320 0.002 0.000 0.220 276 A C 1.813 179.175 177.584 -0.370 0.000 1.185 276 A CA 1.904 53.474 52.037 -0.779 0.000 0.639 276 A CB -1.147 17.625 19.000 -0.380 0.000 0.820 276 A HN 0.660 nan 8.150 nan 0.000 0.451 277 W N -0.250 120.913 121.300 -0.228 0.000 2.379 277 W HA -0.060 4.601 4.660 0.001 0.000 0.307 277 W C 2.082 178.597 176.519 -0.008 0.000 1.200 277 W CA 1.328 58.664 57.345 -0.014 0.000 1.297 277 W CB -0.761 28.710 29.460 0.018 0.000 1.140 277 W HN 0.373 nan 8.180 nan 0.000 0.507 278 N N -1.329 117.420 118.700 0.081 0.000 2.289 278 N HA -0.222 4.519 4.740 0.002 0.000 0.184 278 N C 1.376 176.883 175.510 -0.006 0.000 1.016 278 N CA 1.303 54.354 53.050 0.002 0.000 0.872 278 N CB -0.603 37.858 38.487 -0.043 0.000 0.973 278 N HN 0.172 nan 8.380 nan 0.000 0.433 279 Y N 0.301 120.513 120.300 -0.147 0.000 2.365 279 Y HA 0.100 4.651 4.550 0.002 0.000 0.293 279 Y C 1.907 177.802 175.900 -0.008 0.000 1.119 279 Y CA 0.494 58.559 58.100 -0.059 0.000 1.203 279 Y CB -0.170 38.296 38.460 0.009 0.000 1.026 279 Y HN 0.006 nan 8.280 nan 0.000 0.549 280 L N 1.124 122.363 121.223 0.028 0.000 2.027 280 L HA -0.123 4.218 4.340 0.002 0.000 0.206 280 L C 2.383 179.287 176.870 0.055 0.000 1.074 280 L CA 2.111 56.967 54.840 0.027 0.000 0.745 280 L CB -0.801 41.283 42.059 0.042 0.000 0.898 280 L HN 0.188 nan 8.230 nan 0.000 0.433 281 K N -1.073 119.341 120.400 0.024 0.000 2.288 281 K HA -0.058 4.263 4.320 0.002 0.000 0.201 281 K C 1.894 178.359 176.600 -0.224 0.000 1.048 281 K CA 1.034 57.150 56.287 -0.285 0.000 0.956 281 K CB -0.355 31.789 32.500 -0.593 0.000 0.746 281 K HN 0.467 nan 8.250 nan 0.000 0.461 282 G N 1.785 110.453 108.800 -0.220 0.000 2.402 282 G HA2 -0.162 3.799 3.960 0.002 0.000 0.216 282 G HA3 -0.162 3.799 3.960 0.002 0.000 0.216 282 G C 1.402 176.106 174.900 -0.327 0.000 1.162 282 G CA 0.889 45.826 45.100 -0.272 0.000 0.777 282 G HN 0.481 nan 8.290 nan 0.000 0.539 283 I N -2.047 118.263 120.570 -0.433 0.000 3.793 283 I HA 0.381 4.552 4.170 0.002 0.000 0.315 283 I C 1.314 177.265 176.117 -0.276 0.000 1.275 283 I CA 0.343 61.378 61.300 -0.441 0.000 1.214 283 I CB 0.091 37.714 38.000 -0.628 0.000 1.018 283 I HN 0.040 nan 8.210 nan 0.000 0.439 284 L N 0.723 121.807 121.223 -0.231 0.000 2.966 284 L HA 0.181 4.522 4.340 0.002 0.000 0.262 284 L C 2.291 179.086 176.870 -0.125 0.000 1.165 284 L CA 0.113 54.814 54.840 -0.232 0.000 0.978 284 L CB 0.020 41.904 42.059 -0.291 0.000 1.337 284 L HN 0.292 nan 8.230 nan 0.000 0.563 285 Q N 0.041 119.772 119.800 -0.115 0.000 2.245 285 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 285 Q C 0.809 176.794 176.000 -0.025 0.000 0.955 285 Q CA 1.474 57.233 55.803 -0.073 0.000 0.870 285 Q CB -0.106 28.568 28.738 -0.106 0.000 0.945 285 Q HN 0.311 nan 8.270 nan 0.000 0.461 286 D N 1.064 121.450 120.400 -0.022 0.000 2.077 286 D HA -0.114 4.527 4.640 0.002 0.000 0.196 286 D C 1.699 178.026 176.300 0.046 0.000 0.986 286 D CA 1.095 55.100 54.000 0.009 0.000 0.829 286 D CB 0.006 40.811 40.800 0.007 0.000 0.983 286 D HN 0.055 nan 8.370 nan 0.000 0.453 287 R N 0.044 120.593 120.500 0.082 0.000 2.293 287 R HA 0.244 4.585 4.340 0.002 0.000 0.219 287 R C 0.628 177.013 176.300 0.141 0.000 1.091 287 R CA 0.687 56.866 56.100 0.132 0.000 1.004 287 R CB -0.716 29.726 30.300 0.236 0.000 0.865 287 R HN 0.272 nan 8.270 nan 0.000 0.469 288 G N -1.378 107.493 108.800 0.119 0.000 2.690 288 G HA2 -0.203 3.758 3.960 0.002 0.000 0.686 288 G HA3 -0.203 3.758 3.960 0.002 0.000 0.686 288 G C 0.293 175.300 174.900 0.178 0.000 1.277 288 G CA -0.392 44.777 45.100 0.115 0.000 0.799 288 G HN 0.149 nan 8.290 nan 0.000 0.613 289 L N 0.637 121.953 121.223 0.154 0.000 2.249 289 L HA 0.032 4.373 4.340 0.002 0.000 0.207 289 L C 2.935 179.949 176.870 0.240 0.000 1.090 289 L CA 1.262 56.224 54.840 0.204 0.000 0.802 289 L CB -0.519 41.640 42.059 0.167 0.000 0.947 289 L HN 0.620 nan 8.230 nan 0.000 0.453 290 S N -0.020 115.783 115.700 0.172 0.000 2.462 290 S HA -0.211 4.260 4.470 0.002 0.000 0.243 290 S C 1.944 176.615 174.600 0.118 0.000 1.003 290 S CA 1.140 59.424 58.200 0.139 0.000 0.970 290 S CB -0.381 62.882 63.200 0.106 0.000 0.762 290 S HN 0.324 nan 8.310 nan 0.000 0.510 291 R N -0.146 120.443 120.500 0.147 0.000 2.276 291 R HA 0.006 4.347 4.340 0.002 0.000 0.203 291 R C -0.578 175.594 176.300 -0.213 0.000 1.017 291 R CA 0.703 56.788 56.100 -0.025 0.000 1.010 291 R CB 0.159 30.425 30.300 -0.056 0.000 0.900 291 R HN 0.365 nan 8.270 nan 0.000 0.469 292 Y N 0.137 120.462 120.300 0.041 0.000 2.748 292 Y HA 0.283 4.833 4.550 0.002 0.000 0.359 292 Y C -1.681 174.238 175.900 0.032 0.000 1.030 292 Y CA -2.898 55.221 58.100 0.032 0.000 1.169 292 Y CB 1.248 39.728 38.460 0.032 0.000 1.127 292 Y HN -0.002 nan 8.280 nan 0.000 0.644 293 P HA -0.251 nan 4.420 nan 0.000 0.214 293 P C 0.865 178.213 177.300 0.080 0.000 1.169 293 P CA 1.644 64.797 63.100 0.089 0.000 0.908 293 P CB 0.539 32.270 31.700 0.051 0.000 0.791 294 N N -0.066 118.675 118.700 0.069 0.000 2.184 294 N HA -0.170 4.571 4.740 0.002 0.000 0.190 294 N C 1.858 177.384 175.510 0.026 0.000 1.011 294 N CA 0.812 53.889 53.050 0.044 0.000 0.867 294 N CB -0.861 37.651 38.487 0.042 0.000 0.993 294 N HN 0.115 nan 8.380 nan 0.000 0.433 295 L N 1.004 122.253 121.223 0.043 0.000 2.127 295 L HA -0.101 4.240 4.340 0.002 0.000 0.211 295 L C 2.039 178.875 176.870 -0.057 0.000 1.089 295 L CA 1.088 55.910 54.840 -0.030 0.000 0.757 295 L CB -0.623 41.428 42.059 -0.013 0.000 0.899 295 L HN 0.124 nan 8.230 nan 0.000 0.434 296 L N -0.937 120.289 121.223 0.005 0.000 2.291 296 L HA -0.097 4.244 4.340 0.002 0.000 0.214 296 L C 2.066 178.940 176.870 0.006 0.000 1.120 296 L CA 1.406 56.251 54.840 0.009 0.000 0.799 296 L CB -0.708 41.401 42.059 0.083 0.000 0.925 296 L HN 0.352 nan 8.230 nan 0.000 0.446 297 N N -0.920 117.783 118.700 0.005 0.000 2.258 297 N HA -0.108 4.633 4.740 0.002 0.000 0.183 297 N C 1.734 177.230 175.510 -0.023 0.000 1.029 297 N CA 0.978 54.030 53.050 0.003 0.000 0.857 297 N CB -0.205 38.288 38.487 0.009 0.000 1.008 297 N HN 0.299 nan 8.380 nan 0.000 0.433 298 Q N 1.421 121.195 119.800 -0.044 0.000 2.096 298 Q HA -0.003 4.338 4.340 0.002 0.000 0.208 298 Q C 2.096 178.047 176.000 -0.083 0.000 0.993 298 Q CA 0.980 56.742 55.803 -0.068 0.000 0.862 298 Q CB -0.501 28.182 28.738 -0.092 0.000 0.915 298 Q HN 0.345 nan 8.270 nan 0.000 0.416 299 L N -0.170 120.990 121.223 -0.104 0.000 2.450 299 L HA -0.137 4.204 4.340 0.002 0.000 0.224 299 L C 1.698 178.554 176.870 -0.023 0.000 1.149 299 L CA 0.632 55.420 54.840 -0.087 0.000 0.816 299 L CB -0.333 41.640 42.059 -0.144 0.000 0.932 299 L HN 0.296 nan 8.230 nan 0.000 0.449 300 L N -0.951 120.260 121.223 -0.021 0.000 2.375 300 L HA -0.051 4.290 4.340 0.002 0.000 0.215 300 L C 1.006 177.877 176.870 0.003 0.000 1.108 300 L CA 0.353 55.194 54.840 0.003 0.000 0.830 300 L CB -0.180 41.888 42.059 0.014 0.000 0.959 300 L HN 0.141 nan 8.230 nan 0.000 0.457 301 D N 0.076 120.467 120.400 -0.016 0.000 2.323 301 D HA 0.078 4.719 4.640 0.002 0.000 0.239 301 D C 1.493 177.775 176.300 -0.031 0.000 1.129 301 D CA 0.608 54.596 54.000 -0.021 0.000 0.865 301 D CB 0.312 41.089 40.800 -0.039 0.000 0.913 301 D HN 0.297 nan 8.370 nan 0.000 0.517 302 L N -0.316 120.906 121.223 -0.002 0.000 2.781 302 L HA 0.077 4.418 4.340 0.002 0.000 0.245 302 L C 1.883 178.821 176.870 0.113 0.000 1.118 302 L CA -0.147 54.715 54.840 0.038 0.000 0.918 302 L CB 0.263 42.357 42.059 0.059 0.000 1.246 302 L HN -0.191 nan 8.230 nan 0.000 0.526 303 Q N 0.791 120.630 119.800 0.066 0.000 2.133 303 Q HA -0.149 4.192 4.340 0.002 0.000 0.208 303 Q C -0.625 175.414 176.000 0.066 0.000 0.991 303 Q CA 1.763 57.596 55.803 0.051 0.000 0.867 303 Q CB -1.500 27.256 28.738 0.029 0.000 0.911 303 Q HN 0.433 nan 8.270 nan 0.000 0.417 304 P HA -0.074 nan 4.420 nan 0.000 0.211 304 P C 0.824 178.185 177.300 0.101 0.000 1.158 304 P CA 1.297 64.447 63.100 0.084 0.000 0.704 304 P CB -0.235 31.518 31.700 0.089 0.000 0.618 305 S N -1.654 114.122 115.700 0.126 0.000 2.981 305 S HA -0.075 4.396 4.470 0.002 0.000 0.235 305 S C 0.125 174.602 174.600 -0.206 0.000 0.983 305 S CA 0.723 58.923 58.200 -0.001 0.000 1.051 305 S CB -1.590 61.589 63.200 -0.035 0.000 0.814 305 S HN 0.307 nan 8.310 nan 0.000 0.518 306 H N -0.739 118.367 119.070 0.062 0.000 3.394 306 H HA 0.399 4.956 4.556 0.002 0.000 0.256 306 H C 0.329 175.685 175.328 0.047 0.000 1.180 306 H CA -0.240 55.859 56.048 0.085 0.000 1.064 306 H CB 0.130 29.951 29.762 0.099 0.000 1.854 306 H HN 0.358 nan 8.280 nan 0.000 0.731 307 S N 1.695 117.452 115.700 0.096 0.000 2.566 307 S HA 0.378 4.849 4.470 0.002 0.000 0.280 307 S C 0.241 174.769 174.600 -0.121 0.000 1.343 307 S CA 0.513 58.711 58.200 -0.004 0.000 1.036 307 S CB 0.208 63.401 63.200 -0.011 0.000 0.866 307 S HN 0.530 nan 8.310 nan 0.000 0.526 308 S N 2.852 118.391 115.700 -0.269 0.000 2.579 308 S HA 0.366 4.837 4.470 0.002 0.000 0.290 308 S C -2.600 171.692 174.600 -0.513 0.000 1.123 308 S CA -0.947 56.942 58.200 -0.518 0.000 0.894 308 S CB 1.603 64.345 63.200 -0.763 0.000 1.095 308 S HN 0.498 nan 8.310 nan 0.000 0.450 309 P HA -0.112 nan 4.420 nan 0.000 0.226 309 P C 0.635 177.633 177.300 -0.504 0.000 1.146 309 P CA 1.015 63.827 63.100 -0.480 0.000 0.773 309 P CB -0.312 31.119 31.700 -0.450 0.000 0.772 310 Y N -0.706 119.309 120.300 -0.476 0.000 2.509 310 Y HA 0.000 4.551 4.550 0.002 0.000 0.293 310 Y C 2.563 178.036 175.900 -0.712 0.000 1.133 310 Y CA 0.450 58.192 58.100 -0.597 0.000 1.283 310 Y CB -0.953 36.903 38.460 -1.007 0.000 1.001 310 Y HN -0.048 nan 8.280 nan 0.000 0.555 311 L N -1.240 119.610 121.223 -0.622 0.000 2.265 311 L HA -0.064 4.277 4.340 0.002 0.000 0.195 311 L C 2.025 178.871 176.870 -0.040 0.000 1.083 311 L CA 0.463 55.129 54.840 -0.289 0.000 0.798 311 L CB -0.305 41.606 42.059 -0.247 0.000 0.989 311 L HN -0.021 nan 8.230 nan 0.000 0.472 312 I N 1.204 121.685 120.570 -0.148 0.000 2.161 312 I HA -0.418 3.753 4.170 0.002 0.000 0.246 312 I C 2.737 178.780 176.117 -0.124 0.000 1.048 312 I CA 2.043 63.250 61.300 -0.155 0.000 1.314 312 I CB -1.802 36.049 38.000 -0.249 0.000 1.014 312 I HN 0.412 nan 8.210 nan 0.000 0.418 313 A N 0.069 122.858 122.820 -0.051 0.000 1.872 313 A HA -0.201 4.120 4.320 0.002 0.000 0.214 313 A C 2.264 179.960 177.584 0.187 0.000 1.187 313 A CA 1.051 53.151 52.037 0.104 0.000 0.614 313 A CB -1.005 18.218 19.000 0.372 0.000 0.826 313 A HN 0.314 nan 8.150 nan 0.000 0.442 314 F N 0.961 120.982 119.950 0.118 0.000 2.063 314 F HA -0.244 4.284 4.527 0.002 0.000 0.298 314 F C 2.047 177.842 175.800 -0.007 0.000 1.109 314 F CA 1.740 59.825 58.000 0.141 0.000 1.212 314 F CB -0.521 38.666 39.000 0.313 0.000 0.973 314 F HN 0.152 nan 8.300 nan 0.000 0.480 315 L N -0.856 120.478 121.223 0.184 0.000 1.944 315 L HA -0.314 4.027 4.340 0.002 0.000 0.218 315 L C 2.393 179.062 176.870 -0.335 0.000 1.075 315 L CA 1.740 56.453 54.840 -0.212 0.000 0.767 315 L CB -1.450 40.419 42.059 -0.317 0.000 0.890 315 L HN -0.029 nan 8.230 nan 0.000 0.434 316 V N 0.052 119.872 119.914 -0.157 0.000 2.277 316 V HA -0.396 3.725 4.120 0.002 0.000 0.253 316 V C 2.268 178.392 176.094 0.050 0.000 1.067 316 V CA 2.261 64.555 62.300 -0.009 0.000 1.047 316 V CB -0.748 31.087 31.823 0.019 0.000 0.649 316 V HN 0.505 nan 8.190 nan 0.000 0.447 317 D N -0.166 120.273 120.400 0.065 0.000 2.116 317 D HA -0.178 4.463 4.640 0.002 0.000 0.193 317 D C 2.115 178.447 176.300 0.052 0.000 0.998 317 D CA 1.907 55.937 54.000 0.050 0.000 0.836 317 D CB -0.167 40.601 40.800 -0.052 0.000 0.951 317 D HN 0.454 nan 8.370 nan 0.000 0.449 318 I N 0.490 121.092 120.570 0.053 0.000 2.127 318 I HA -0.310 3.861 4.170 0.002 0.000 0.241 318 I C 2.382 178.586 176.117 0.144 0.000 1.075 318 I CA 1.090 62.440 61.300 0.084 0.000 1.334 318 I CB -0.470 37.551 38.000 0.036 0.000 1.040 318 I HN 0.007 nan 8.210 nan 0.000 0.405 319 Y N 1.381 121.727 120.300 0.077 0.000 2.315 319 Y HA -0.209 4.342 4.550 0.002 0.000 0.288 319 Y C 2.479 178.385 175.900 0.011 0.000 1.154 319 Y CA 0.732 58.853 58.100 0.036 0.000 1.229 319 Y CB -1.016 37.450 38.460 0.010 0.000 0.980 319 Y HN 0.322 nan 8.280 nan 0.000 0.540 320 E N -0.223 120.076 120.200 0.165 0.000 2.015 320 E HA -0.222 4.129 4.350 0.002 0.000 0.191 320 E C 1.749 178.403 176.600 0.089 0.000 0.991 320 E CA 1.338 57.785 56.400 0.078 0.000 0.802 320 E CB -0.258 29.480 29.700 0.063 0.000 0.759 320 E HN 0.349 nan 8.360 nan 0.000 0.447 321 D N 0.186 120.646 120.400 0.101 0.000 2.221 321 D HA -0.142 4.499 4.640 0.002 0.000 0.204 321 D C 1.889 178.258 176.300 0.115 0.000 0.982 321 D CA 1.059 55.119 54.000 0.100 0.000 0.857 321 D CB 0.107 40.966 40.800 0.098 0.000 0.934 321 D HN 0.086 nan 8.370 nan 0.000 0.475 322 M N -0.576 119.107 119.600 0.139 0.000 2.132 322 M HA -0.060 4.421 4.480 0.002 0.000 0.263 322 M C 1.879 178.251 176.300 0.121 0.000 1.065 322 M CA 0.826 56.207 55.300 0.135 0.000 1.122 322 M CB -0.110 32.593 32.600 0.172 0.000 1.365 322 M HN 0.096 nan 8.290 nan 0.000 0.411 323 L N -0.066 121.232 121.223 0.125 0.000 2.633 323 L HA -0.109 4.232 4.340 0.002 0.000 0.235 323 L C 1.421 178.467 176.870 0.293 0.000 1.163 323 L CA 0.390 55.350 54.840 0.200 0.000 0.859 323 L CB -0.488 41.583 42.059 0.020 0.000 0.973 323 L HN 0.262 nan 8.230 nan 0.000 0.451 324 E N -0.051 120.251 120.200 0.169 0.000 2.498 324 E HA 0.123 4.474 4.350 0.002 0.000 0.203 324 E C -0.401 176.248 176.600 0.082 0.000 1.013 324 E CA 0.112 56.589 56.400 0.128 0.000 0.927 324 E CB 0.363 30.126 29.700 0.105 0.000 1.012 324 E HN 0.377 nan 8.360 nan 0.000 0.482 325 N N 2.018 120.767 118.700 0.080 0.000 2.609 325 N HA 0.063 4.804 4.740 0.002 0.000 0.268 325 N C -1.024 174.514 175.510 0.048 0.000 1.106 325 N CA -0.407 52.677 53.050 0.056 0.000 0.823 325 N CB 1.055 39.577 38.487 0.058 0.000 1.263 325 N HN -0.238 nan 8.380 nan 0.000 0.533 326 Q N 0.686 120.505 119.800 0.031 0.000 3.892 326 Q HA -0.132 4.209 4.340 0.002 0.000 0.387 326 Q C 0.343 176.358 176.000 0.025 0.000 1.062 326 Q CA 0.519 56.334 55.803 0.021 0.000 1.333 326 Q CB -0.981 27.762 28.738 0.008 0.000 0.993 326 Q HN 0.715 nan 8.270 nan 0.000 0.454 327 C N -0.562 118.756 119.300 0.031 0.000 2.630 327 C HA 0.613 5.074 4.460 0.002 0.000 0.346 327 C C 0.338 175.338 174.990 0.016 0.000 1.245 327 C CA -1.264 57.771 59.018 0.028 0.000 1.804 327 C CB 1.992 29.756 27.740 0.040 0.000 2.279 327 C HN 0.701 nan 8.230 nan 0.000 0.498 328 D N 0.900 121.307 120.400 0.012 0.000 2.350 328 D HA 0.190 4.831 4.640 0.002 0.000 0.249 328 D C 0.043 176.341 176.300 -0.003 0.000 1.119 328 D CA 0.738 54.740 54.000 0.004 0.000 0.886 328 D CB 0.086 40.888 40.800 0.003 0.000 1.195 328 D HN 0.870 nan 8.370 nan 0.000 0.437 329 N N 2.511 121.205 118.700 -0.009 0.000 2.924 329 N HA -0.164 4.577 4.740 0.002 0.000 0.246 329 N C 0.309 175.805 175.510 -0.023 0.000 1.120 329 N CA 0.178 53.215 53.050 -0.022 0.000 0.691 329 N CB -0.608 37.859 38.487 -0.034 0.000 1.036 329 N HN 0.458 nan 8.380 nan 0.000 0.557 330 K N 1.022 121.420 120.400 -0.004 0.000 2.665 330 K HA -0.111 4.210 4.320 0.002 0.000 0.196 330 K C 0.686 177.294 176.600 0.013 0.000 1.021 330 K CA 1.315 57.611 56.287 0.016 0.000 1.066 330 K CB 0.207 32.720 32.500 0.023 0.000 0.849 330 K HN 0.423 nan 8.250 nan 0.000 0.500 331 E N -2.420 117.771 120.200 -0.015 0.000 2.576 331 E HA -0.024 4.327 4.350 0.002 0.000 0.214 331 E C 0.934 177.505 176.600 -0.048 0.000 0.859 331 E CA 0.082 56.469 56.400 -0.021 0.000 1.399 331 E CB -0.182 29.509 29.700 -0.015 0.000 1.374 331 E HN 0.153 nan 8.360 nan 0.000 0.718 332 D N 0.607 120.969 120.400 -0.064 0.000 2.213 332 D HA -0.018 4.623 4.640 0.002 0.000 0.205 332 D C 1.477 177.686 176.300 -0.153 0.000 0.961 332 D CA 0.898 54.846 54.000 -0.087 0.000 0.853 332 D CB 0.205 40.961 40.800 -0.074 0.000 0.967 332 D HN 0.119 nan 8.370 nan 0.000 0.496 333 I N 0.408 120.862 120.570 -0.193 0.000 2.339 333 I HA -0.047 4.124 4.170 0.002 0.000 0.245 333 I C 2.188 178.138 176.117 -0.278 0.000 1.096 333 I CA 0.350 61.431 61.300 -0.364 0.000 1.408 333 I CB -1.230 36.547 38.000 -0.372 0.000 1.092 333 I HN 0.148 nan 8.210 nan 0.000 0.423 334 L N 1.703 122.832 121.223 -0.155 0.000 2.468 334 L HA -0.210 4.131 4.340 0.002 0.000 0.225 334 L C 1.651 178.461 176.870 -0.101 0.000 1.139 334 L CA 1.824 56.596 54.840 -0.113 0.000 0.792 334 L CB -0.701 41.333 42.059 -0.042 0.000 0.916 334 L HN 0.316 nan 8.230 nan 0.000 0.446 335 N N -1.577 117.057 118.700 -0.109 0.000 2.503 335 N HA -0.038 4.703 4.740 0.002 0.000 0.210 335 N C 1.496 176.952 175.510 -0.090 0.000 1.077 335 N CA 0.310 53.311 53.050 -0.082 0.000 0.855 335 N CB -0.011 38.438 38.487 -0.063 0.000 1.323 335 N HN 0.284 nan 8.380 nan 0.000 0.452 336 K N 1.370 121.686 120.400 -0.139 0.000 2.281 336 K HA -0.025 4.296 4.320 0.002 0.000 0.203 336 K C 1.568 178.130 176.600 -0.064 0.000 1.046 336 K CA 1.237 57.440 56.287 -0.139 0.000 0.938 336 K CB 0.173 32.508 32.500 -0.275 0.000 0.737 336 K HN 0.125 nan 8.250 nan 0.000 0.458 337 A N 0.256 123.032 122.820 -0.073 0.000 1.944 337 A HA 0.113 4.434 4.320 0.002 0.000 0.207 337 A C 1.827 179.415 177.584 0.006 0.000 1.265 337 A CA -0.039 52.055 52.037 0.095 0.000 0.712 337 A CB -0.281 18.820 19.000 0.168 0.000 0.915 337 A HN 0.201 nan 8.150 nan 0.000 0.470 338 L N 0.279 121.479 121.223 -0.039 0.000 2.263 338 L HA -0.232 4.109 4.340 0.002 0.000 0.216 338 L C 2.514 179.353 176.870 -0.052 0.000 1.111 338 L CA 1.795 56.605 54.840 -0.050 0.000 0.773 338 L CB -0.312 41.713 42.059 -0.055 0.000 0.906 338 L HN 0.667 nan 8.230 nan 0.000 0.439 339 E N 0.838 121.010 120.200 -0.046 0.000 2.028 339 E HA -0.206 4.145 4.350 0.002 0.000 0.190 339 E C 2.298 178.857 176.600 -0.069 0.000 0.984 339 E CA 0.939 57.310 56.400 -0.048 0.000 0.800 339 E CB -0.083 29.595 29.700 -0.037 0.000 0.758 339 E HN 0.472 nan 8.360 nan 0.000 0.448 340 L N 0.678 121.865 121.223 -0.061 0.000 2.349 340 L HA -0.194 4.147 4.340 0.002 0.000 0.220 340 L C 2.463 179.191 176.870 -0.236 0.000 1.130 340 L CA 0.447 55.218 54.840 -0.115 0.000 0.791 340 L CB -0.246 41.777 42.059 -0.060 0.000 0.918 340 L HN 0.395 nan 8.230 nan 0.000 0.444 341 C N -0.726 118.454 119.300 -0.201 0.000 2.468 341 C HA -0.028 4.433 4.460 0.002 0.000 0.277 341 C C 2.534 177.391 174.990 -0.222 0.000 1.400 341 C CA -0.076 58.783 59.018 -0.265 0.000 1.770 341 C CB -0.564 27.112 27.740 -0.107 0.000 1.905 341 C HN 0.496 nan 8.230 nan 0.000 0.519 342 E N 1.514 121.624 120.200 -0.150 0.000 2.006 342 E HA -0.071 4.280 4.350 0.002 0.000 0.192 342 E C 2.056 178.575 176.600 -0.135 0.000 0.993 342 E CA 0.977 57.315 56.400 -0.104 0.000 0.808 342 E CB -0.668 28.989 29.700 -0.072 0.000 0.764 342 E HN 0.569 nan 8.360 nan 0.000 0.449 343 I N 1.341 121.821 120.570 -0.150 0.000 2.147 343 I HA -0.358 3.813 4.170 0.002 0.000 0.245 343 I C 2.552 178.550 176.117 -0.198 0.000 1.059 343 I CA 1.214 62.423 61.300 -0.152 0.000 1.320 343 I CB -0.506 37.400 38.000 -0.157 0.000 1.021 343 I HN 0.059 nan 8.210 nan 0.000 0.415 344 L N 0.434 121.445 121.223 -0.352 0.000 1.932 344 L HA -0.237 4.104 4.340 0.002 0.000 0.217 344 L C 2.888 179.658 176.870 -0.167 0.000 1.077 344 L CA 1.708 56.258 54.840 -0.482 0.000 0.765 344 L CB -0.871 40.344 42.059 -1.408 0.000 0.888 344 L HN 0.248 nan 8.230 nan 0.000 0.433 345 A N -0.481 122.292 122.820 -0.078 0.000 1.986 345 A HA -0.218 4.103 4.320 0.002 0.000 0.220 345 A C 2.233 179.853 177.584 0.060 0.000 1.171 345 A CA 1.940 54.058 52.037 0.135 0.000 0.640 345 A CB -0.342 18.751 19.000 0.155 0.000 0.811 345 A HN 0.433 nan 8.150 nan 0.000 0.451 346 K N -2.105 118.294 120.400 -0.001 0.000 2.348 346 K HA 0.123 4.444 4.320 0.002 0.000 0.194 346 K C 1.498 178.089 176.600 -0.015 0.000 1.052 346 K CA 0.375 56.660 56.287 -0.003 0.000 1.004 346 K CB 0.359 32.851 32.500 -0.013 0.000 0.873 346 K HN 0.376 nan 8.250 nan 0.000 0.523 347 E N 1.217 121.394 120.200 -0.039 0.000 2.933 347 E HA 0.102 4.453 4.350 0.002 0.000 0.246 347 E C 1.373 177.945 176.600 -0.046 0.000 1.066 347 E CA 0.386 56.760 56.400 -0.043 0.000 0.984 347 E CB 0.313 29.978 29.700 -0.058 0.000 2.860 347 E HN -0.125 nan 8.360 nan 0.000 0.586 348 K N 0.493 120.845 120.400 -0.079 0.000 2.063 348 K HA -0.151 4.170 4.320 0.002 0.000 0.208 348 K C 0.396 176.957 176.600 -0.065 0.000 1.048 348 K CA 1.593 57.826 56.287 -0.090 0.000 0.928 348 K CB -0.036 32.379 32.500 -0.142 0.000 0.713 348 K HN 0.018 nan 8.250 nan 0.000 0.442 349 D N -0.086 120.300 120.400 -0.023 0.000 2.739 349 D HA 0.036 4.677 4.640 0.002 0.000 0.335 349 D C 0.728 177.143 176.300 0.192 0.000 1.216 349 D CA -0.133 53.926 54.000 0.098 0.000 0.808 349 D CB 0.564 41.507 40.800 0.239 0.000 1.121 349 D HN 0.106 nan 8.370 nan 0.000 0.499 350 T N -1.378 113.238 114.554 0.103 0.000 2.788 350 T HA -0.180 4.171 4.350 0.002 0.000 0.268 350 T C 2.074 176.844 174.700 0.116 0.000 1.044 350 T CA 0.568 62.734 62.100 0.110 0.000 1.139 350 T CB -0.299 68.602 68.868 0.055 0.000 0.867 350 T HN 0.416 nan 8.240 nan 0.000 0.454 351 I N 0.542 121.162 120.570 0.084 0.000 2.315 351 I HA -0.126 4.045 4.170 0.002 0.000 0.251 351 I C 2.423 178.573 176.117 0.057 0.000 1.125 351 I CA 1.270 62.602 61.300 0.055 0.000 1.392 351 I CB -0.065 37.953 38.000 0.031 0.000 1.065 351 I HN 0.142 nan 8.210 nan 0.000 0.424 352 R N 0.580 121.137 120.500 0.095 0.000 2.449 352 R HA 0.002 4.343 4.340 0.002 0.000 0.262 352 R C 1.852 178.234 176.300 0.136 0.000 1.006 352 R CA -0.052 56.063 56.100 0.025 0.000 1.104 352 R CB 0.061 30.305 30.300 -0.093 0.000 1.206 352 R HN 0.456 nan 8.270 nan 0.000 0.538 353 K N -0.026 120.493 120.400 0.200 0.000 1.991 353 K HA -0.247 4.074 4.320 0.002 0.000 0.212 353 K C 1.610 178.315 176.600 0.175 0.000 1.049 353 K CA 1.708 58.136 56.287 0.235 0.000 0.932 353 K CB -0.169 32.416 32.500 0.141 0.000 0.717 353 K HN -0.065 nan 8.250 nan 0.000 0.441 354 E N 0.545 120.807 120.200 0.103 0.000 2.114 354 E HA -0.272 4.079 4.350 0.002 0.000 0.199 354 E C 1.899 178.558 176.600 0.097 0.000 1.008 354 E CA 1.614 58.062 56.400 0.080 0.000 0.810 354 E CB -0.480 29.245 29.700 0.041 0.000 0.739 354 E HN 0.563 nan 8.360 nan 0.000 0.456 355 Y N -0.749 119.497 120.300 -0.090 0.000 2.109 355 Y HA -0.161 4.390 4.550 0.002 0.000 0.285 355 Y C 1.984 177.885 175.900 0.002 0.000 1.131 355 Y CA 2.144 60.145 58.100 -0.164 0.000 1.121 355 Y CB -1.023 37.171 38.460 -0.445 0.000 0.987 355 Y HN 0.143 nan 8.280 nan 0.000 0.495 356 W N 0.850 122.103 121.300 -0.078 0.000 2.305 356 W HA -0.225 4.436 4.660 0.002 0.000 0.308 356 W C 1.937 178.378 176.519 -0.130 0.000 1.226 356 W CA 0.843 58.080 57.345 -0.180 0.000 1.253 356 W CB -0.285 29.152 29.460 -0.039 0.000 1.146 356 W HN -0.158 nan 8.180 nan 0.000 0.507 357 R N -0.052 120.565 120.500 0.195 0.000 2.362 357 R HA -0.108 4.233 4.340 0.002 0.000 0.204 357 R C 0.594 176.958 176.300 0.106 0.000 1.088 357 R CA 0.781 56.952 56.100 0.117 0.000 1.121 357 R CB -1.168 29.196 30.300 0.106 0.000 0.954 357 R HN 0.493 nan 8.270 nan 0.000 0.478 358 Y N -1.488 118.764 120.300 -0.080 0.000 2.550 358 Y HA 0.158 4.708 4.550 0.002 0.000 0.275 358 Y C 1.636 177.453 175.900 -0.138 0.000 1.148 358 Y CA -0.146 57.889 58.100 -0.108 0.000 1.200 358 Y CB 0.270 38.651 38.460 -0.133 0.000 1.299 358 Y HN -0.212 nan 8.280 nan 0.000 0.509 359 I N 0.985 121.389 120.570 -0.277 0.000 2.252 359 I HA -0.135 4.036 4.170 0.002 0.000 0.245 359 I C 2.488 178.481 176.117 -0.208 0.000 1.102 359 I CA 1.726 62.858 61.300 -0.280 0.000 1.385 359 I CB -1.764 36.202 38.000 -0.056 0.000 1.064 359 I HN 0.445 nan 8.210 nan 0.000 0.414 360 G N 1.159 109.895 108.800 -0.107 0.000 2.511 360 G HA2 -0.265 3.696 3.960 0.002 0.000 0.216 360 G HA3 -0.265 3.696 3.960 0.002 0.000 0.216 360 G C 1.864 176.690 174.900 -0.122 0.000 1.218 360 G CA 0.651 45.701 45.100 -0.083 0.000 0.788 360 G HN 0.296 nan 8.290 nan 0.000 0.560 361 R N 0.116 120.538 120.500 -0.130 0.000 2.097 361 R HA -0.096 4.245 4.340 0.002 0.000 0.236 361 R C 2.945 179.133 176.300 -0.186 0.000 1.135 361 R CA 1.581 57.607 56.100 -0.124 0.000 0.934 361 R CB -0.918 29.333 30.300 -0.082 0.000 0.846 361 R HN 0.390 nan 8.270 nan 0.000 0.431 362 S N 0.912 116.391 115.700 -0.369 0.000 2.389 362 S HA -0.189 4.282 4.470 0.002 0.000 0.229 362 S C 1.995 176.487 174.600 -0.180 0.000 1.048 362 S CA 1.572 59.559 58.200 -0.356 0.000 1.117 362 S CB -0.363 62.462 63.200 -0.625 0.000 1.020 362 S HN 0.259 nan 8.310 nan 0.000 0.430 363 L N 0.766 121.870 121.223 -0.199 0.000 2.043 363 L HA -0.221 4.120 4.340 0.002 0.000 0.212 363 L C 2.918 179.720 176.870 -0.114 0.000 1.075 363 L CA 1.830 56.546 54.840 -0.206 0.000 0.752 363 L CB -0.670 41.257 42.059 -0.222 0.000 0.891 363 L HN 0.487 nan 8.230 nan 0.000 0.432 364 Q N -0.859 118.897 119.800 -0.073 0.000 1.994 364 Q HA -0.194 4.147 4.340 0.002 0.000 0.198 364 Q C 2.396 178.409 176.000 0.023 0.000 0.976 364 Q CA 1.633 57.426 55.803 -0.017 0.000 0.828 364 Q CB -0.291 28.429 28.738 -0.030 0.000 0.894 364 Q HN 0.346 nan 8.270 nan 0.000 0.432 365 S N 0.936 116.633 115.700 -0.005 0.000 2.444 365 S HA -0.197 4.274 4.470 0.002 0.000 0.244 365 S C 1.304 175.929 174.600 0.041 0.000 1.025 365 S CA 1.811 60.016 58.200 0.007 0.000 0.995 365 S CB -0.089 63.100 63.200 -0.018 0.000 0.781 365 S HN 0.428 nan 8.310 nan 0.000 0.496 366 K N -0.956 119.513 120.400 0.114 0.000 2.536 366 K HA 0.268 4.589 4.320 0.002 0.000 0.203 366 K C -0.871 175.818 176.600 0.147 0.000 1.063 366 K CA -0.472 55.899 56.287 0.140 0.000 1.063 366 K CB 0.214 32.810 32.500 0.160 0.000 0.843 366 K HN 0.301 nan 8.250 nan 0.000 0.521 367 H N 0.329 119.383 119.070 -0.025 0.000 2.699 367 H HA 0.434 4.991 4.556 0.002 0.000 0.256 367 H C -1.299 174.015 175.328 -0.024 0.000 1.376 367 H CA -0.415 55.619 56.048 -0.023 0.000 1.549 367 H CB 1.339 31.086 29.762 -0.024 0.000 1.686 367 H HN 0.153 nan 8.280 nan 0.000 0.550 368 S N 0.721 116.447 115.700 0.043 0.000 2.683 368 S HA 0.531 5.002 4.470 0.002 0.000 0.269 368 S C -0.858 173.741 174.600 -0.002 0.000 1.165 368 S CA -0.980 57.233 58.200 0.022 0.000 0.840 368 S CB 2.124 65.336 63.200 0.020 0.000 1.169 368 S HN 0.871 nan 8.310 nan 0.000 0.490 369 R N 0.000 120.498 120.500 -0.003 0.000 2.786 369 R HA 0.000 4.341 4.340 0.002 0.000 0.208 369 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 369 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535