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 2vzx_1_B DATA FIRST_RESID 3 DATA SEQUENCE LIKEDMRVKV HMEGNVNGHA FVIEGEGKGK PYEGTQTANL TVKEGAPLPF DATA SEQUENCE SYDILTTAVX XXNRVFTKYP EDIPDYFKQS FPEGYSWERT MTFEDKGICT DATA SEQUENCE IRSDISLEGD CFFQNVRFKG TNFPPNGPVM QKKTLKWEPS TEKLHVRDGL DATA SEQUENCE LVGNINMALL LEGGGHYLCD FKTTYKAKKV VQLPDAHFVD HRIEILGNDS DATA SEQUENCE DYNKVKLYEH AVARYSPLPS QVWHH 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.898 176.870 0.046 0.000 1.165 3 L CA 0.000 54.875 54.840 0.058 0.000 0.813 3 L CB 0.000 42.109 42.059 0.083 0.000 0.961 4 I N 2.970 123.598 120.570 0.096 0.000 2.322 4 I HA 0.209 4.381 4.170 0.003 0.000 0.292 4 I C -0.043 176.221 176.117 0.245 0.000 1.060 4 I CA -0.094 61.264 61.300 0.097 0.000 1.309 4 I CB 0.784 38.801 38.000 0.028 0.000 1.415 4 I HN 0.220 nan 8.210 nan 0.000 0.492 5 K N 4.907 125.411 120.400 0.172 0.000 2.098 5 K HA 0.218 4.540 4.320 0.003 0.000 0.244 5 K C 0.859 177.646 176.600 0.313 0.000 1.014 5 K CA -0.621 55.786 56.287 0.200 0.000 0.917 5 K CB 0.976 33.536 32.500 0.100 0.000 1.072 5 K HN 0.462 nan 8.250 nan 0.000 0.477 6 E N 0.760 121.102 120.200 0.236 0.000 2.118 6 E HA -0.143 4.209 4.350 0.003 0.000 0.195 6 E C -0.343 176.395 176.600 0.230 0.000 0.992 6 E CA 1.128 57.681 56.400 0.255 0.000 0.804 6 E CB 0.126 29.899 29.700 0.122 0.000 0.741 6 E HN 0.403 nan 8.360 nan 0.000 0.458 7 D N -0.041 120.465 120.400 0.176 0.000 2.375 7 D HA 0.295 4.937 4.640 0.003 0.000 0.247 7 D C -0.177 176.229 176.300 0.176 0.000 1.061 7 D CA -0.111 53.992 54.000 0.173 0.000 0.834 7 D CB 1.622 42.494 40.800 0.120 0.000 1.247 7 D HN -0.106 nan 8.370 nan 0.000 0.489 8 M N 1.127 120.878 119.600 0.252 0.000 2.593 8 M HA 0.394 4.876 4.480 0.003 0.000 0.290 8 M C -0.122 176.355 176.300 0.296 0.000 1.244 8 M CA -0.573 54.880 55.300 0.255 0.000 0.857 8 M CB 2.747 35.560 32.600 0.355 0.000 1.738 8 M HN 0.099 nan 8.290 nan 0.000 0.461 9 R N 0.128 120.755 120.500 0.212 0.000 2.674 9 R HA 0.882 5.224 4.340 0.003 0.000 0.266 9 R C -1.009 175.474 176.300 0.305 0.000 1.016 9 R CA -0.869 55.351 56.100 0.200 0.000 1.062 9 R CB 1.828 32.197 30.300 0.114 0.000 1.142 9 R HN 0.444 nan 8.270 nan 0.000 0.517 10 V N 1.410 121.475 119.914 0.251 0.000 2.709 10 V HA 0.365 4.487 4.120 0.003 0.000 0.308 10 V C -0.696 175.545 176.094 0.246 0.000 1.062 10 V CA -0.837 61.642 62.300 0.297 0.000 0.901 10 V CB 2.008 33.958 31.823 0.211 0.000 1.003 10 V HN 0.629 nan 8.190 nan 0.000 0.425 11 K N 3.110 123.698 120.400 0.314 0.000 2.426 11 K HA 0.793 5.115 4.320 0.003 0.000 0.254 11 K C -1.742 175.086 176.600 0.379 0.000 0.936 11 K CA -0.447 56.050 56.287 0.349 0.000 0.801 11 K CB 2.037 34.786 32.500 0.415 0.000 1.139 11 K HN 0.491 nan 8.250 nan 0.000 0.424 12 V N 3.551 123.644 119.914 0.298 0.000 2.487 12 V HA 0.313 4.435 4.120 0.003 0.000 0.298 12 V C -0.961 175.306 176.094 0.289 0.000 1.028 12 V CA -0.923 61.504 62.300 0.211 0.000 0.860 12 V CB 1.258 33.176 31.823 0.159 0.000 0.991 12 V HN 0.796 nan 8.190 nan 0.000 0.427 13 H N 4.502 123.649 119.070 0.128 0.000 2.505 13 H HA 0.744 5.302 4.556 0.003 0.000 0.338 13 H C -0.741 174.621 175.328 0.056 0.000 1.057 13 H CA -0.503 55.636 56.048 0.153 0.000 1.202 13 H CB 1.560 31.483 29.762 0.270 0.000 1.466 13 H HN 0.700 nan 8.280 nan 0.000 0.499 14 M N 4.576 123.994 119.600 -0.304 0.000 2.204 14 M HA 0.366 4.848 4.480 0.003 0.000 0.293 14 M C -1.597 174.527 176.300 -0.294 0.000 0.994 14 M CA -0.475 54.724 55.300 -0.169 0.000 0.925 14 M CB 1.421 34.029 32.600 0.014 0.000 1.577 14 M HN 0.650 nan 8.290 nan 0.000 0.439 15 E N 3.361 123.432 120.200 -0.216 0.000 2.158 15 E HA 0.663 5.015 4.350 0.003 0.000 0.271 15 E C -0.538 175.845 176.600 -0.361 0.000 0.911 15 E CA -0.571 55.677 56.400 -0.253 0.000 0.767 15 E CB 2.272 31.920 29.700 -0.085 0.000 1.120 15 E HN 0.895 nan 8.360 nan 0.000 0.405 16 G N 2.101 110.422 108.800 -0.799 0.000 2.694 16 G HA2 0.403 4.365 3.960 0.003 0.000 0.290 16 G HA3 0.403 4.365 3.960 0.003 0.000 0.290 16 G C -1.103 173.289 174.900 -0.846 0.000 1.386 16 G CA -0.519 43.958 45.100 -1.038 0.000 0.872 16 G HN 0.388 nan 8.290 nan 0.000 0.475 17 N N -0.291 118.250 118.700 -0.265 0.000 2.578 17 N HA 0.370 5.112 4.740 0.003 0.000 0.282 17 N C -1.914 173.743 175.510 0.246 0.000 1.119 17 N CA -0.199 52.881 53.050 0.050 0.000 0.948 17 N CB 2.405 40.893 38.487 0.002 0.000 1.546 17 N HN 0.269 nan 8.380 nan 0.000 0.525 18 V N 3.665 123.762 119.914 0.305 0.000 2.487 18 V HA 0.337 4.459 4.120 0.003 0.000 0.298 18 V C 0.198 176.393 176.094 0.168 0.000 1.028 18 V CA -0.624 61.752 62.300 0.127 0.000 0.860 18 V CB 1.283 32.804 31.823 -0.502 0.000 0.991 18 V HN 0.791 nan 8.190 nan 0.000 0.427 19 N N 4.013 122.826 118.700 0.189 0.000 2.710 19 N HA -0.227 4.515 4.740 0.003 0.000 0.249 19 N C 1.181 176.787 175.510 0.161 0.000 1.059 19 N CA 1.824 54.976 53.050 0.171 0.000 0.720 19 N CB -0.969 37.626 38.487 0.179 0.000 0.983 19 N HN 1.466 nan 8.380 nan 0.000 0.544 20 G N -1.696 107.193 108.800 0.148 0.000 2.199 20 G HA2 -0.366 3.596 3.960 0.003 0.000 0.254 20 G HA3 -0.366 3.596 3.960 0.003 0.000 0.254 20 G C -0.163 174.836 174.900 0.166 0.000 0.982 20 G CA 0.469 45.645 45.100 0.127 0.000 0.632 20 G HN 0.761 nan 8.290 nan 0.000 0.529 21 H N 1.312 120.475 119.070 0.156 0.000 2.782 21 H HA 0.639 5.197 4.556 0.003 0.000 0.285 21 H C 0.575 176.076 175.328 0.288 0.000 1.093 21 H CA 0.391 56.567 56.048 0.214 0.000 1.410 21 H CB 0.775 30.697 29.762 0.268 0.000 1.439 21 H HN 0.519 nan 8.280 nan 0.000 0.469 22 A N 5.506 128.231 122.820 -0.159 0.000 2.340 22 A HA 0.506 4.828 4.320 0.003 0.000 0.268 22 A C -0.885 176.729 177.584 0.051 0.000 1.100 22 A CA -0.350 51.646 52.037 -0.068 0.000 0.803 22 A CB -0.028 18.909 19.000 -0.104 0.000 1.043 22 A HN 0.694 nan 8.150 nan 0.000 0.488 23 F N -0.626 119.333 119.950 0.015 0.000 2.668 23 F HA 0.698 5.227 4.527 0.003 0.000 0.309 23 F C -1.349 174.464 175.800 0.022 0.000 1.117 23 F CA -1.249 56.782 58.000 0.052 0.000 0.951 23 F CB 1.222 40.322 39.000 0.166 0.000 1.323 23 F HN 0.331 nan 8.300 nan 0.000 0.451 24 V N 3.244 123.273 119.914 0.191 0.000 2.577 24 V HA 0.549 4.671 4.120 0.003 0.000 0.303 24 V C -0.556 175.617 176.094 0.132 0.000 1.042 24 V CA -0.613 61.716 62.300 0.048 0.000 0.872 24 V CB 1.777 33.600 31.823 0.002 0.000 0.998 24 V HN 0.756 nan 8.190 nan 0.000 0.423 25 I N 3.762 124.376 120.570 0.074 0.000 2.509 25 I HA 0.517 4.689 4.170 0.003 0.000 0.293 25 I C -0.185 175.953 176.117 0.036 0.000 1.020 25 I CA -0.383 60.981 61.300 0.107 0.000 1.088 25 I CB 2.159 40.265 38.000 0.177 0.000 1.267 25 I HN 0.596 nan 8.210 nan 0.000 0.430 26 E N 3.654 123.917 120.200 0.106 0.000 2.199 26 E HA 0.690 5.042 4.350 0.003 0.000 0.269 26 E C -0.552 176.140 176.600 0.154 0.000 0.899 26 E CA -0.723 55.766 56.400 0.148 0.000 0.772 26 E CB 2.561 32.363 29.700 0.171 0.000 1.155 26 E HN 0.757 nan 8.360 nan 0.000 0.408 27 G N 1.767 110.670 108.800 0.171 0.000 2.612 27 G HA2 0.540 4.502 3.960 0.003 0.000 0.298 27 G HA3 0.540 4.502 3.960 0.003 0.000 0.298 27 G C -1.358 173.637 174.900 0.159 0.000 1.336 27 G CA -0.725 44.468 45.100 0.155 0.000 0.953 27 G HN 0.459 nan 8.290 nan 0.000 0.482 28 E N -0.286 119.991 120.200 0.128 0.000 2.293 28 E HA 0.809 5.161 4.350 0.003 0.000 0.270 28 E C -0.009 176.649 176.600 0.095 0.000 0.879 28 E CA -0.822 55.650 56.400 0.120 0.000 0.756 28 E CB 2.021 31.782 29.700 0.101 0.000 1.208 28 E HN 0.979 nan 8.360 nan 0.000 0.428 29 G N 0.990 109.845 108.800 0.092 0.000 2.663 29 G HA2 0.676 4.638 3.960 0.003 0.000 0.299 29 G HA3 0.676 4.638 3.960 0.003 0.000 0.299 29 G C -1.562 173.370 174.900 0.053 0.000 1.372 29 G CA -0.971 44.162 45.100 0.054 0.000 0.781 29 G HN 0.711 nan 8.290 nan 0.000 0.491 30 K N -1.454 118.949 120.400 0.006 0.000 2.512 30 K HA 0.861 5.183 4.320 0.003 0.000 0.263 30 K C -0.467 176.078 176.600 -0.092 0.000 0.966 30 K CA -0.906 55.395 56.287 0.023 0.000 0.851 30 K CB 2.430 34.965 32.500 0.059 0.000 1.395 30 K HN 1.317 nan 8.250 nan 0.000 0.440 31 G N 0.742 109.538 108.800 -0.007 0.000 2.649 31 G HA2 0.422 4.384 3.960 0.003 0.000 0.290 31 G HA3 0.422 4.384 3.960 0.003 0.000 0.290 31 G C -1.755 173.341 174.900 0.326 0.000 1.426 31 G CA -1.032 44.039 45.100 -0.048 0.000 0.794 31 G HN 0.363 nan 8.290 nan 0.000 0.483 32 K N 1.456 122.039 120.400 0.304 0.000 2.473 32 K HA 0.291 4.613 4.320 0.003 0.000 0.246 32 K C -1.973 174.814 176.600 0.311 0.000 1.011 32 K CA -1.655 54.804 56.287 0.287 0.000 0.984 32 K CB 2.841 35.445 32.500 0.173 0.000 1.250 32 K HN 0.069 nan 8.250 nan 0.000 0.454 33 P HA -0.163 nan 4.420 nan 0.000 0.215 33 P C 0.468 177.617 177.300 -0.251 0.000 1.153 33 P CA 1.306 64.258 63.100 -0.246 0.000 0.853 33 P CB 0.101 31.446 31.700 -0.591 0.000 0.788 34 Y N -0.865 119.470 120.300 0.058 0.000 2.561 34 Y HA 0.009 4.561 4.550 0.003 0.000 0.291 34 Y C 2.325 178.269 175.900 0.072 0.000 1.141 34 Y CA 0.663 58.800 58.100 0.061 0.000 1.303 34 Y CB -0.553 37.938 38.460 0.051 0.000 1.015 34 Y HN 0.085 nan 8.280 nan 0.000 0.547 35 E N -0.046 120.268 120.200 0.191 0.000 2.452 35 E HA 0.137 4.489 4.350 0.003 0.000 0.197 35 E C 1.440 178.100 176.600 0.100 0.000 1.022 35 E CA 0.588 57.065 56.400 0.128 0.000 0.890 35 E CB 0.062 29.817 29.700 0.093 0.000 0.918 35 E HN 0.350 nan 8.360 nan 0.000 0.496 36 G N 1.611 110.479 108.800 0.113 0.000 2.221 36 G HA2 -0.278 3.684 3.960 0.003 0.000 0.265 36 G HA3 -0.278 3.684 3.960 0.003 0.000 0.265 36 G C 0.152 175.093 174.900 0.068 0.000 1.041 36 G CA 0.753 45.925 45.100 0.120 0.000 0.807 36 G HN 0.466 nan 8.290 nan 0.000 0.502 37 T N -2.891 111.662 114.554 -0.003 0.000 2.906 37 T HA 0.815 5.167 4.350 0.003 0.000 0.295 37 T C -0.694 173.885 174.700 -0.202 0.000 1.061 37 T CA 0.145 62.127 62.100 -0.197 0.000 1.000 37 T CB 2.646 71.375 68.868 -0.232 0.000 1.103 37 T HN 1.475 nan 8.240 nan 0.000 0.486 38 Q N 0.047 119.624 119.800 -0.371 0.000 2.647 38 Q HA 0.640 4.982 4.340 0.003 0.000 0.283 38 Q C -1.848 174.022 176.000 -0.216 0.000 0.943 38 Q CA -1.057 54.513 55.803 -0.390 0.000 0.813 38 Q CB 1.561 29.806 28.738 -0.822 0.000 1.477 38 Q HN 0.626 nan 8.270 nan 0.000 0.393 39 T N 0.483 114.980 114.554 -0.094 0.000 2.912 39 T HA 0.874 5.226 4.350 0.003 0.000 0.299 39 T C -1.355 173.347 174.700 0.003 0.000 1.052 39 T CA -0.266 61.857 62.100 0.037 0.000 0.996 39 T CB 1.685 70.627 68.868 0.124 0.000 1.070 39 T HN 0.802 nan 8.240 nan 0.000 0.465 40 A N 2.758 125.604 122.820 0.043 0.000 2.475 40 A HA 0.812 5.134 4.320 0.003 0.000 0.301 40 A C -1.035 176.593 177.584 0.073 0.000 1.059 40 A CA -0.955 51.115 52.037 0.055 0.000 0.710 40 A CB 1.189 20.228 19.000 0.065 0.000 1.288 40 A HN 0.702 nan 8.150 nan 0.000 0.408 41 N N 1.519 120.262 118.700 0.072 0.000 2.444 41 N HA 0.492 5.234 4.740 0.003 0.000 0.262 41 N C -1.319 174.242 175.510 0.086 0.000 0.974 41 N CA -0.085 53.003 53.050 0.064 0.000 0.933 41 N CB 1.526 40.041 38.487 0.047 0.000 1.137 41 N HN 0.549 nan 8.380 nan 0.000 0.498 42 L N 1.601 122.880 121.223 0.093 0.000 2.307 42 L HA 0.509 4.851 4.340 0.003 0.000 0.284 42 L C 0.129 177.066 176.870 0.113 0.000 1.023 42 L CA -0.511 54.413 54.840 0.139 0.000 0.810 42 L CB 1.687 43.887 42.059 0.235 0.000 1.231 42 L HN 0.294 nan 8.230 nan 0.000 0.423 43 T N 1.654 116.282 114.554 0.123 0.000 2.824 43 T HA 0.367 4.719 4.350 0.003 0.000 0.282 43 T C -0.186 174.591 174.700 0.129 0.000 0.993 43 T CA -0.511 61.651 62.100 0.103 0.000 0.967 43 T CB 2.088 71.004 68.868 0.080 0.000 0.960 43 T HN 0.143 nan 8.240 nan 0.000 0.441 44 V N 4.088 124.078 119.914 0.127 0.000 2.439 44 V HA 0.167 4.289 4.120 0.003 0.000 0.271 44 V C 1.335 177.496 176.094 0.112 0.000 1.040 44 V CA -0.012 62.370 62.300 0.137 0.000 1.002 44 V CB 0.942 32.840 31.823 0.126 0.000 1.000 44 V HN 0.792 nan 8.190 nan 0.000 0.477 45 K N 3.610 124.081 120.400 0.118 0.000 2.242 45 K HA 0.183 4.505 4.320 0.003 0.000 0.200 45 K C 0.469 177.129 176.600 0.099 0.000 1.050 45 K CA 0.929 57.277 56.287 0.101 0.000 0.981 45 K CB 0.401 32.965 32.500 0.105 0.000 0.795 45 K HN 0.800 nan 8.250 nan 0.000 0.477 46 E N -2.171 118.103 120.200 0.122 0.000 2.343 46 E HA 0.434 4.786 4.350 0.003 0.000 0.278 46 E C -0.674 176.030 176.600 0.173 0.000 0.910 46 E CA -0.145 56.325 56.400 0.116 0.000 0.757 46 E CB 1.987 31.738 29.700 0.086 0.000 1.218 46 E HN 0.166 nan 8.360 nan 0.000 0.435 47 G N 1.146 110.037 108.800 0.153 0.000 2.159 47 G HA2 -0.209 3.753 3.960 0.003 0.000 0.227 47 G HA3 -0.209 3.753 3.960 0.003 0.000 0.227 47 G C 0.218 175.297 174.900 0.299 0.000 0.986 47 G CA -0.172 45.081 45.100 0.255 0.000 0.651 47 G HN 0.715 nan 8.290 nan 0.000 0.523 48 A N 1.044 123.957 122.820 0.155 0.000 2.440 48 A HA 0.666 4.988 4.320 0.003 0.000 0.251 48 A C -1.008 176.616 177.584 0.066 0.000 1.089 48 A CA -0.369 51.718 52.037 0.082 0.000 0.779 48 A CB 0.151 19.187 19.000 0.059 0.000 1.022 48 A HN 0.387 nan 8.150 nan 0.000 0.492 49 P HA 0.393 nan 4.420 nan 0.000 0.292 49 P C -0.652 176.554 177.300 -0.157 0.000 1.287 49 P CA -0.489 62.582 63.100 -0.049 0.000 0.800 49 P CB 0.710 32.378 31.700 -0.053 0.000 0.945 50 L N 5.258 126.323 121.223 -0.263 0.000 2.601 50 L HA 0.017 4.359 4.340 0.003 0.000 0.277 50 L C -1.116 175.372 176.870 -0.636 0.000 1.219 50 L CA -0.931 53.536 54.840 -0.621 0.000 0.915 50 L CB -0.125 41.311 42.059 -1.038 0.000 1.160 50 L HN 0.321 nan 8.230 nan 0.000 0.494 51 P HA 0.064 nan 4.420 nan 0.000 0.256 51 P C -0.626 176.534 177.300 -0.234 0.000 1.384 51 P CA 0.265 63.154 63.100 -0.351 0.000 0.879 51 P CB -0.185 31.340 31.700 -0.292 0.000 1.403 52 F N -3.086 116.682 119.950 -0.303 0.000 2.650 52 F HA 0.678 5.207 4.527 0.003 0.000 0.320 52 F C 0.033 175.618 175.800 -0.359 0.000 1.091 52 F CA -1.891 55.907 58.000 -0.337 0.000 0.962 52 F CB 0.525 39.300 39.000 -0.375 0.000 1.363 52 F HN -0.359 nan 8.300 nan 0.000 0.482 53 S N 0.913 116.540 115.700 -0.122 0.000 2.525 53 S HA 0.021 4.493 4.470 0.003 0.000 0.285 53 S C 0.654 175.158 174.600 -0.161 0.000 1.283 53 S CA -0.243 57.821 58.200 -0.226 0.000 1.072 53 S CB -0.145 62.922 63.200 -0.221 0.000 0.867 53 S HN 0.739 nan 8.310 nan 0.000 0.492 54 Y N 3.939 123.955 120.300 -0.474 0.000 2.274 54 Y HA -0.140 4.412 4.550 0.003 0.000 0.290 54 Y C 1.858 177.702 175.900 -0.094 0.000 1.145 54 Y CA 2.170 60.061 58.100 -0.348 0.000 1.203 54 Y CB -0.060 38.101 38.460 -0.498 0.000 0.984 54 Y HN 0.745 nan 8.280 nan 0.000 0.533 55 D N 0.407 120.831 120.400 0.040 0.000 2.228 55 D HA -0.231 4.411 4.640 0.003 0.000 0.203 55 D C 2.108 178.624 176.300 0.360 0.000 0.988 55 D CA 1.862 55.940 54.000 0.130 0.000 0.864 55 D CB -0.538 40.151 40.800 -0.185 0.000 0.928 55 D HN 0.682 nan 8.370 nan 0.000 0.469 56 I N -2.131 118.582 120.570 0.238 0.000 2.614 56 I HA -0.153 4.019 4.170 0.003 0.000 0.258 56 I C 1.919 178.274 176.117 0.397 0.000 1.189 56 I CA 0.989 62.567 61.300 0.462 0.000 1.462 56 I CB -0.268 37.885 38.000 0.255 0.000 1.092 56 I HN -0.089 nan 8.210 nan 0.000 0.442 57 L N 1.129 122.381 121.223 0.048 0.000 2.354 57 L HA 0.001 4.343 4.340 0.003 0.000 0.212 57 L C 2.867 179.811 176.870 0.124 0.000 1.091 57 L CA 1.188 55.926 54.840 -0.170 0.000 0.828 57 L CB -0.938 40.785 42.059 -0.559 0.000 0.973 57 L HN 0.410 nan 8.230 nan 0.000 0.461 58 T N -2.947 111.769 114.554 0.269 0.000 2.746 58 T HA -0.206 4.146 4.350 0.003 0.000 0.267 58 T C 1.868 176.727 174.700 0.265 0.000 1.039 58 T CA 1.816 64.105 62.100 0.315 0.000 1.142 58 T CB -0.953 68.163 68.868 0.412 0.000 0.866 58 T HN 0.428 nan 8.240 nan 0.000 0.444 59 T N -0.398 114.315 114.554 0.265 0.000 3.072 59 T HA 0.358 4.710 4.350 0.003 0.000 0.266 59 T C 2.038 176.869 174.700 0.218 0.000 1.127 59 T CA 0.649 62.837 62.100 0.146 0.000 1.107 59 T CB -0.503 68.404 68.868 0.066 0.000 0.910 59 T HN 0.541 nan 8.240 nan 0.000 0.513 60 A N 0.615 123.648 122.820 0.355 0.000 2.132 60 A HA 0.523 4.845 4.320 0.003 0.000 0.213 60 A C 1.233 179.071 177.584 0.423 0.000 1.154 60 A CA -0.093 52.254 52.037 0.516 0.000 0.753 60 A CB -0.109 19.268 19.000 0.627 0.000 0.826 60 A HN 0.417 nan 8.150 nan 0.000 0.469 66 R N 1.386 121.811 120.500 -0.125 0.000 2.339 66 R HA 0.077 4.419 4.340 0.003 0.000 0.199 66 R C 1.165 177.137 176.300 -0.547 0.000 1.018 66 R CA 0.215 55.922 56.100 -0.656 0.000 1.036 66 R CB -0.199 28.985 30.300 -1.860 0.000 0.899 66 R HN 0.381 nan 8.270 nan 0.000 0.473 67 V N 0.375 120.125 119.914 -0.273 0.000 2.469 67 V HA -0.211 3.911 4.120 0.003 0.000 0.251 67 V C 0.920 176.673 176.094 -0.570 0.000 1.064 67 V CA 1.455 63.495 62.300 -0.434 0.000 1.066 67 V CB -0.423 30.875 31.823 -0.875 0.000 0.667 67 V HN 0.102 nan 8.190 nan 0.000 0.461 68 F N 0.870 120.685 119.950 -0.224 0.000 2.640 68 F HA 0.324 4.854 4.527 0.004 0.000 0.354 68 F C 0.507 176.228 175.800 -0.131 0.000 1.213 68 F CA 0.131 58.034 58.000 -0.163 0.000 1.314 68 F CB -0.399 38.519 39.000 -0.137 0.000 1.679 68 F HN -0.056 nan 8.300 nan 0.000 0.622 69 T N 0.201 114.750 114.554 -0.008 0.000 2.921 69 T HA 0.185 4.537 4.350 0.003 0.000 0.297 69 T C -0.465 174.261 174.700 0.044 0.000 1.013 69 T CA -1.076 61.018 62.100 -0.010 0.000 0.990 69 T CB 1.867 70.719 68.868 -0.028 0.000 1.023 69 T HN 0.174 nan 8.240 nan 0.000 0.447 70 K N 2.919 123.321 120.400 0.003 0.000 2.382 70 K HA 0.171 4.493 4.320 0.003 0.000 0.286 70 K C -1.249 175.309 176.600 -0.071 0.000 1.062 70 K CA -0.018 56.288 56.287 0.031 0.000 1.000 70 K CB 0.158 32.688 32.500 0.050 0.000 0.954 70 K HN 0.573 nan 8.250 nan 0.000 0.470 71 Y N 5.788 126.094 120.300 0.009 0.000 2.331 71 Y HA 0.257 4.809 4.550 0.003 0.000 0.338 71 Y C -1.612 174.286 175.900 -0.005 0.000 0.976 71 Y CA -1.989 56.101 58.100 -0.017 0.000 1.137 71 Y CB 1.156 39.601 38.460 -0.025 0.000 1.172 71 Y HN 0.630 nan 8.280 nan 0.000 0.478 72 P HA 0.022 nan 4.420 nan 0.000 0.272 72 P C 0.332 177.681 177.300 0.081 0.000 1.230 72 P CA -0.153 62.979 63.100 0.054 0.000 0.788 72 P CB 1.181 32.882 31.700 0.000 0.000 0.949 73 E N 0.719 120.961 120.200 0.071 0.000 2.204 73 E HA -0.202 4.150 4.350 0.003 0.000 0.195 73 E C 0.775 177.408 176.600 0.055 0.000 0.990 73 E CA 1.191 57.629 56.400 0.063 0.000 0.821 73 E CB -0.048 29.684 29.700 0.054 0.000 0.750 73 E HN 0.460 nan 8.360 nan 0.000 0.477 74 D N -0.037 120.403 120.400 0.067 0.000 2.319 74 D HA -0.014 4.628 4.640 0.003 0.000 0.230 74 D C 0.237 176.582 176.300 0.076 0.000 1.094 74 D CA 0.125 54.182 54.000 0.095 0.000 0.856 74 D CB -0.161 40.733 40.800 0.156 0.000 0.915 74 D HN 0.207 nan 8.370 nan 0.000 0.517 75 I N 0.886 121.452 120.570 -0.006 0.000 2.439 75 I HA 0.245 4.417 4.170 0.003 0.000 0.283 75 I C -2.499 173.568 176.117 -0.083 0.000 1.023 75 I CA -2.439 58.800 61.300 -0.101 0.000 1.100 75 I CB 2.106 39.932 38.000 -0.289 0.000 1.238 75 I HN -0.400 nan 8.210 nan 0.000 0.445 76 P HA -0.082 nan 4.420 nan 0.000 0.263 76 P C -0.594 176.476 177.300 -0.384 0.000 1.175 76 P CA 0.161 63.153 63.100 -0.180 0.000 0.761 76 P CB 0.505 32.126 31.700 -0.132 0.000 0.794 77 D N 2.550 122.678 120.400 -0.453 0.000 2.479 77 D HA 0.019 4.661 4.640 0.003 0.000 0.218 77 D C 0.906 176.879 176.300 -0.545 0.000 1.131 77 D CA -0.476 53.061 54.000 -0.771 0.000 0.916 77 D CB -0.158 40.327 40.800 -0.525 0.000 1.022 77 D HN 0.311 nan 8.370 nan 0.000 0.515 78 Y N 3.311 123.128 120.300 -0.804 0.000 2.139 78 Y HA -0.328 4.224 4.550 0.003 0.000 0.282 78 Y C 1.087 176.500 175.900 -0.811 0.000 1.179 78 Y CA 1.963 59.551 58.100 -0.852 0.000 1.161 78 Y CB -0.109 37.623 38.460 -1.214 0.000 0.970 78 Y HN 0.352 nan 8.280 nan 0.000 0.511 79 F N -0.656 119.094 119.950 -0.335 0.000 2.179 79 F HA 0.019 4.549 4.527 0.004 0.000 0.292 79 F C 2.241 177.979 175.800 -0.104 0.000 1.089 79 F CA 1.077 58.837 58.000 -0.400 0.000 1.295 79 F CB -0.642 38.086 39.000 -0.454 0.000 1.041 79 F HN -0.244 nan 8.300 nan 0.000 0.487 80 K N 0.258 120.676 120.400 0.030 0.000 2.103 80 K HA -0.142 4.181 4.320 0.003 0.000 0.204 80 K C 1.982 178.646 176.600 0.107 0.000 1.052 80 K CA 1.084 57.414 56.287 0.072 0.000 0.945 80 K CB -0.314 32.149 32.500 -0.062 0.000 0.722 80 K HN 0.352 nan 8.250 nan 0.000 0.443 81 Q N 0.393 120.159 119.800 -0.056 0.000 2.226 81 Q HA -0.123 4.219 4.340 0.003 0.000 0.204 81 Q C 2.092 178.033 176.000 -0.098 0.000 0.975 81 Q CA 1.614 57.362 55.803 -0.091 0.000 0.866 81 Q CB -0.003 28.612 28.738 -0.204 0.000 0.915 81 Q HN 0.339 nan 8.270 nan 0.000 0.440 82 S N -0.484 115.131 115.700 -0.141 0.000 2.447 82 S HA -0.062 4.410 4.470 0.003 0.000 0.233 82 S C 0.508 174.971 174.600 -0.228 0.000 1.006 82 S CA 0.121 58.171 58.200 -0.251 0.000 0.957 82 S CB -0.192 62.804 63.200 -0.340 0.000 0.773 82 S HN 0.101 nan 8.310 nan 0.000 0.507 83 F N 2.770 122.748 119.950 0.048 0.000 2.380 83 F HA 0.375 4.904 4.527 0.004 0.000 0.325 83 F C -0.958 174.868 175.800 0.045 0.000 1.136 83 F CA -2.158 55.897 58.000 0.091 0.000 1.171 83 F CB 0.487 39.584 39.000 0.162 0.000 1.230 83 F HN -0.072 nan 8.300 nan 0.000 0.554 84 P HA -0.089 nan 4.420 nan 0.000 0.229 84 P C 0.676 178.047 177.300 0.118 0.000 1.160 84 P CA 1.083 64.343 63.100 0.267 0.000 0.777 84 P CB 0.225 32.018 31.700 0.155 0.000 0.814 85 E N 0.389 120.570 120.200 -0.032 0.000 2.085 85 E HA 0.044 4.396 4.350 0.003 0.000 0.194 85 E C 1.501 177.949 176.600 -0.254 0.000 0.994 85 E CA 1.451 57.790 56.400 -0.102 0.000 0.801 85 E CB -0.922 28.717 29.700 -0.101 0.000 0.743 85 E HN 0.347 nan 8.360 nan 0.000 0.453 86 G N -0.697 107.709 108.800 -0.656 0.000 2.584 86 G HA2 -0.161 3.801 3.960 0.003 0.000 0.229 86 G HA3 -0.161 3.801 3.960 0.003 0.000 0.229 86 G C -0.660 174.025 174.900 -0.358 0.000 1.320 86 G CA -0.179 44.251 45.100 -1.117 0.000 0.891 86 G HN 0.438 nan 8.290 nan 0.000 0.573 87 Y N -1.808 118.321 120.300 -0.284 0.000 2.689 87 Y HA 0.820 5.372 4.550 0.004 0.000 0.333 87 Y C -0.036 175.920 175.900 0.093 0.000 1.208 87 Y CA -0.240 57.843 58.100 -0.028 0.000 1.055 87 Y CB 0.807 39.327 38.460 0.101 0.000 1.304 87 Y HN 1.836 nan 8.280 nan 0.000 0.455 88 S N 0.686 116.483 115.700 0.163 0.000 2.704 88 S HA 0.858 5.330 4.470 0.003 0.000 0.296 88 S C -1.518 173.278 174.600 0.327 0.000 1.138 88 S CA -0.632 57.572 58.200 0.007 0.000 0.875 88 S CB 2.341 65.497 63.200 -0.074 0.000 1.151 88 S HN 1.470 nan 8.310 nan 0.000 0.500 89 W N -0.479 120.870 121.300 0.081 0.000 3.118 89 W HA 0.749 5.411 4.660 0.003 0.000 0.328 89 W C -1.782 174.689 176.519 -0.081 0.000 1.239 89 W CA -0.718 56.645 57.345 0.030 0.000 1.176 89 W CB 0.815 30.308 29.460 0.056 0.000 1.433 89 W HN 0.754 nan 8.180 nan 0.000 0.562 90 E N 1.980 122.315 120.200 0.226 0.000 2.272 90 E HA 0.500 4.852 4.350 0.003 0.000 0.269 90 E C -1.199 175.473 176.600 0.121 0.000 0.877 90 E CA -0.996 55.452 56.400 0.080 0.000 0.755 90 E CB 3.596 33.282 29.700 -0.023 0.000 1.192 90 E HN 0.400 nan 8.360 nan 0.000 0.422 91 R N 1.496 122.055 120.500 0.097 0.000 2.673 91 R HA 0.455 4.797 4.340 0.003 0.000 0.281 91 R C -1.372 174.826 176.300 -0.170 0.000 0.991 91 R CA -0.368 55.700 56.100 -0.053 0.000 0.896 91 R CB 1.884 32.159 30.300 -0.042 0.000 1.201 91 R HN 0.451 nan 8.270 nan 0.000 0.457 92 T N 4.861 119.282 114.554 -0.221 0.000 2.779 92 T HA 0.391 4.743 4.350 0.003 0.000 0.280 92 T C -0.158 174.329 174.700 -0.355 0.000 0.987 92 T CA -0.506 61.450 62.100 -0.241 0.000 0.966 92 T CB 1.096 69.867 68.868 -0.162 0.000 0.933 92 T HN 0.441 nan 8.240 nan 0.000 0.442 93 M N 3.168 122.537 119.600 -0.385 0.000 2.047 93 M HA 0.279 4.761 4.480 0.003 0.000 0.342 93 M C -0.339 175.770 176.300 -0.318 0.000 1.058 93 M CA -0.439 54.570 55.300 -0.486 0.000 0.991 93 M CB 0.964 33.278 32.600 -0.477 0.000 1.474 93 M HN 0.460 nan 8.290 nan 0.000 0.419 94 T N 3.857 118.234 114.554 -0.295 0.000 2.801 94 T HA 0.498 4.850 4.350 0.003 0.000 0.306 94 T C -0.481 174.095 174.700 -0.207 0.000 1.020 94 T CA -0.283 61.719 62.100 -0.164 0.000 0.948 94 T CB 0.122 68.931 68.868 -0.099 0.000 0.962 94 T HN 0.221 nan 8.240 nan 0.000 0.465 95 F N 2.011 121.963 119.950 0.004 0.000 2.371 95 F HA 0.250 4.779 4.527 0.004 0.000 0.329 95 F C 1.923 177.715 175.800 -0.014 0.000 1.107 95 F CA -1.028 56.957 58.000 -0.025 0.000 1.137 95 F CB 0.965 40.008 39.000 0.070 0.000 1.214 95 F HN 0.634 nan 8.300 nan 0.000 0.536 96 E N -0.370 119.916 120.200 0.143 0.000 2.338 96 E HA -0.190 4.162 4.350 0.003 0.000 0.197 96 E C 0.391 177.110 176.600 0.199 0.000 1.007 96 E CA 1.355 57.838 56.400 0.139 0.000 0.849 96 E CB -0.389 29.381 29.700 0.116 0.000 0.774 96 E HN 0.655 nan 8.360 nan 0.000 0.506 97 D N 0.497 121.083 120.400 0.311 0.000 2.388 97 D HA 0.101 4.743 4.640 0.003 0.000 0.221 97 D C 0.150 176.544 176.300 0.157 0.000 1.133 97 D CA -0.342 53.805 54.000 0.245 0.000 0.831 97 D CB 0.258 41.239 40.800 0.302 0.000 0.962 97 D HN 0.190 nan 8.370 nan 0.000 0.502 98 K N -1.640 118.839 120.400 0.131 0.000 3.548 98 K HA -0.079 4.243 4.320 0.003 0.000 0.296 98 K C 0.876 177.440 176.600 -0.060 0.000 1.324 98 K CA 0.693 57.004 56.287 0.039 0.000 0.976 98 K CB -1.715 30.795 32.500 0.017 0.000 1.294 98 K HN 0.356 nan 8.250 nan 0.000 0.464 99 G N 1.072 109.807 108.800 -0.109 0.000 2.414 99 G HA2 0.397 4.359 3.960 0.003 0.000 0.236 99 G HA3 0.397 4.359 3.960 0.003 0.000 0.236 99 G C -0.234 174.512 174.900 -0.257 0.000 1.293 99 G CA 0.080 44.776 45.100 -0.673 0.000 0.869 99 G HN 0.185 nan 8.290 nan 0.000 0.556 100 I N 0.635 120.969 120.570 -0.394 0.000 2.569 100 I HA 0.264 4.436 4.170 0.003 0.000 0.290 100 I C -0.453 175.625 176.117 -0.065 0.000 1.088 100 I CA -0.618 60.626 61.300 -0.093 0.000 1.047 100 I CB 2.407 40.338 38.000 -0.115 0.000 1.237 100 I HN 0.396 nan 8.210 nan 0.000 0.421 101 C N 3.023 122.341 119.300 0.031 0.000 2.456 101 C HA 0.822 5.284 4.460 0.003 0.000 0.325 101 C C 0.235 175.053 174.990 -0.287 0.000 1.217 101 C CA -0.573 58.366 59.018 -0.132 0.000 1.687 101 C CB 1.447 29.112 27.740 -0.126 0.000 2.270 101 C HN 0.789 nan 8.230 nan 0.000 0.499 102 T N 0.325 114.661 114.554 -0.363 0.000 2.841 102 T HA 0.820 5.172 4.350 0.003 0.000 0.285 102 T C -0.989 173.487 174.700 -0.374 0.000 0.991 102 T CA -0.385 61.537 62.100 -0.297 0.000 0.966 102 T CB 0.665 69.418 68.868 -0.193 0.000 0.962 102 T HN 0.376 nan 8.240 nan 0.000 0.438 103 I N 2.181 122.579 120.570 -0.287 0.000 2.647 103 I HA 0.602 4.774 4.170 0.003 0.000 0.295 103 I C -0.032 175.947 176.117 -0.229 0.000 1.078 103 I CA -0.997 60.155 61.300 -0.247 0.000 1.048 103 I CB 2.413 40.358 38.000 -0.091 0.000 1.239 103 I HN 0.584 nan 8.210 nan 0.000 0.421 104 R N 3.011 123.314 120.500 -0.328 0.000 2.628 104 R HA 0.804 5.146 4.340 0.003 0.000 0.288 104 R C -1.119 174.779 176.300 -0.671 0.000 0.980 104 R CA -0.881 54.943 56.100 -0.460 0.000 0.891 104 R CB 2.291 32.426 30.300 -0.275 0.000 1.188 104 R HN 0.616 nan 8.270 nan 0.000 0.450 105 S N 0.959 116.028 115.700 -1.052 0.000 2.547 105 S HA 0.198 4.670 4.470 0.003 0.000 0.281 105 S C -1.506 172.678 174.600 -0.692 0.000 1.118 105 S CA -0.767 56.859 58.200 -0.957 0.000 0.947 105 S CB 1.566 63.953 63.200 -1.356 0.000 1.053 105 S HN 0.598 nan 8.310 nan 0.000 0.482 106 D N 4.225 124.367 120.400 -0.430 0.000 2.303 106 D HA 0.308 4.950 4.640 0.003 0.000 0.236 106 D C -0.668 175.475 176.300 -0.262 0.000 1.068 106 D CA -0.372 53.449 54.000 -0.298 0.000 0.830 106 D CB 0.754 41.445 40.800 -0.182 0.000 1.109 106 D HN 0.436 nan 8.370 nan 0.000 0.496 107 I N 3.729 124.138 120.570 -0.268 0.000 2.307 107 I HA 0.130 4.302 4.170 0.003 0.000 0.289 107 I C 0.753 176.943 176.117 0.122 0.000 1.021 107 I CA -0.517 60.719 61.300 -0.107 0.000 1.224 107 I CB 0.544 38.364 38.000 -0.300 0.000 1.376 107 I HN 0.263 nan 8.210 nan 0.000 0.470 108 S N 6.868 122.738 115.700 0.284 0.000 2.726 108 S HA 0.850 5.322 4.470 0.003 0.000 0.308 108 S C -0.800 174.140 174.600 0.566 0.000 1.115 108 S CA -0.820 57.617 58.200 0.394 0.000 0.965 108 S CB 2.761 66.125 63.200 0.273 0.000 1.145 108 S HN 0.408 nan 8.310 nan 0.000 0.532 109 L N 0.646 122.139 121.223 0.450 0.000 2.406 109 L HA 0.627 4.969 4.340 0.003 0.000 0.272 109 L C -0.966 175.961 176.870 0.094 0.000 0.980 109 L CA -0.182 54.777 54.840 0.199 0.000 0.831 109 L CB 1.658 43.813 42.059 0.160 0.000 1.253 109 L HN 0.989 nan 8.230 nan 0.000 0.406 110 E N 4.037 124.246 120.200 0.015 0.000 2.216 110 E HA 0.572 4.924 4.350 0.003 0.000 0.260 110 E C 0.450 177.017 176.600 -0.055 0.000 0.880 110 E CA 0.137 56.535 56.400 -0.004 0.000 0.765 110 E CB 1.201 30.906 29.700 0.009 0.000 1.174 110 E HN 0.983 nan 8.360 nan 0.000 0.417 111 G N 4.936 113.704 108.800 -0.053 0.000 2.591 111 G HA2 -0.372 3.590 3.960 0.003 0.000 0.298 111 G HA3 -0.372 3.590 3.960 0.003 0.000 0.298 111 G C 0.486 175.313 174.900 -0.121 0.000 1.195 111 G CA 0.549 45.612 45.100 -0.063 0.000 0.989 111 G HN 0.778 nan 8.290 nan 0.000 0.551 112 D N 0.110 120.445 120.400 -0.108 0.000 2.325 112 D HA 0.237 4.879 4.640 0.003 0.000 0.225 112 D C 0.598 176.774 176.300 -0.206 0.000 1.096 112 D CA 0.639 54.553 54.000 -0.145 0.000 0.844 112 D CB -0.322 40.447 40.800 -0.052 0.000 0.925 112 D HN 0.634 nan 8.370 nan 0.000 0.513 113 C N 1.066 120.239 119.300 -0.212 0.000 2.369 113 C HA 0.581 5.043 4.460 0.003 0.000 0.322 113 C C -0.745 174.148 174.990 -0.162 0.000 1.258 113 C CA -0.971 57.979 59.018 -0.114 0.000 1.487 113 C CB -0.706 27.046 27.740 0.019 0.000 2.165 113 C HN 0.104 nan 8.230 nan 0.000 0.483 114 F N 5.348 125.392 119.950 0.156 0.000 2.438 114 F HA 0.404 4.933 4.527 0.003 0.000 0.356 114 F C 0.089 176.060 175.800 0.284 0.000 1.099 114 F CA -0.224 57.889 58.000 0.190 0.000 1.185 114 F CB 0.447 39.551 39.000 0.173 0.000 1.115 114 F HN 0.562 nan 8.300 nan 0.000 0.526 115 F N 4.153 124.276 119.950 0.287 0.000 2.404 115 F HA 0.395 4.924 4.527 0.003 0.000 0.354 115 F C -0.562 175.359 175.800 0.202 0.000 1.122 115 F CA -1.008 57.115 58.000 0.205 0.000 1.080 115 F CB 0.802 39.880 39.000 0.130 0.000 1.131 115 F HN 0.441 nan 8.300 nan 0.000 0.471 116 Q N 4.953 124.518 119.800 -0.393 0.000 2.413 116 Q HA 0.231 4.573 4.340 0.003 0.000 0.258 116 Q C -0.997 174.632 176.000 -0.618 0.000 1.037 116 Q CA -0.737 54.861 55.803 -0.342 0.000 0.764 116 Q CB 1.083 29.813 28.738 -0.013 0.000 1.217 116 Q HN 0.453 nan 8.270 nan 0.000 0.490 117 N N 2.493 120.773 118.700 -0.699 0.000 2.462 117 N HA 0.260 5.002 4.740 0.003 0.000 0.242 117 N C -1.420 173.932 175.510 -0.262 0.000 1.010 117 N CA -0.237 52.516 53.050 -0.495 0.000 0.939 117 N CB 1.101 39.344 38.487 -0.407 0.000 1.127 117 N HN 0.243 nan 8.380 nan 0.000 0.509 118 V N 3.695 123.518 119.914 -0.152 0.000 2.513 118 V HA 0.550 4.672 4.120 0.003 0.000 0.299 118 V C -0.022 176.027 176.094 -0.075 0.000 1.035 118 V CA -0.825 61.389 62.300 -0.143 0.000 0.889 118 V CB 1.633 33.433 31.823 -0.039 0.000 0.988 118 V HN 0.454 nan 8.190 nan 0.000 0.440 119 R N 3.143 123.581 120.500 -0.103 0.000 2.439 119 R HA 0.592 4.934 4.340 0.003 0.000 0.310 119 R C -1.331 174.966 176.300 -0.006 0.000 0.955 119 R CA -0.219 55.845 56.100 -0.061 0.000 0.853 119 R CB 1.545 31.788 30.300 -0.095 0.000 1.171 119 R HN 0.676 nan 8.270 nan 0.000 0.449 120 F N 2.146 122.027 119.950 -0.115 0.000 2.493 120 F HA 0.508 5.037 4.527 0.004 0.000 0.329 120 F C -0.609 175.161 175.800 -0.050 0.000 1.126 120 F CA -0.671 57.305 58.000 -0.040 0.000 0.937 120 F CB 1.330 40.369 39.000 0.065 0.000 1.146 120 F HN 0.182 nan 8.300 nan 0.000 0.442 121 K N 4.469 124.798 120.400 -0.118 0.000 2.507 121 K HA 0.608 4.930 4.320 0.003 0.000 0.252 121 K C -0.894 175.699 176.600 -0.012 0.000 0.943 121 K CA -0.715 55.584 56.287 0.021 0.000 0.808 121 K CB 1.694 34.167 32.500 -0.045 0.000 1.142 121 K HN 0.838 nan 8.250 nan 0.000 0.426 122 G N 1.799 110.745 108.800 0.243 0.000 2.415 122 G HA2 0.578 4.540 3.960 0.003 0.000 0.327 122 G HA3 0.578 4.540 3.960 0.003 0.000 0.327 122 G C -0.753 174.257 174.900 0.183 0.000 1.182 122 G CA -0.453 44.838 45.100 0.320 0.000 0.924 122 G HN 0.563 nan 8.290 nan 0.000 0.470 123 T N -0.961 113.577 114.554 -0.027 0.000 2.883 123 T HA 0.514 4.866 4.350 0.003 0.000 0.301 123 T C 0.205 174.741 174.700 -0.274 0.000 1.158 123 T CA -0.695 61.365 62.100 -0.067 0.000 1.007 123 T CB 1.854 70.688 68.868 -0.057 0.000 1.186 123 T HN 0.807 nan 8.240 nan 0.000 0.499 124 N N -0.873 117.749 118.700 -0.131 0.000 2.782 124 N HA -0.151 4.591 4.740 0.003 0.000 0.251 124 N C -1.152 174.255 175.510 -0.172 0.000 1.101 124 N CA 0.332 53.300 53.050 -0.137 0.000 0.764 124 N CB -1.892 36.509 38.487 -0.143 0.000 1.122 124 N HN 0.637 nan 8.380 nan 0.000 0.561 125 F N 0.883 120.833 119.950 0.001 0.000 2.467 125 F HA 0.336 4.865 4.527 0.003 0.000 0.362 125 F C -1.303 174.484 175.800 -0.021 0.000 1.090 125 F CA -1.615 56.370 58.000 -0.025 0.000 1.202 125 F CB 0.330 39.286 39.000 -0.073 0.000 1.113 125 F HN -0.034 nan 8.300 nan 0.000 0.541 126 P HA 0.077 nan 4.420 nan 0.000 0.268 126 P C -2.042 175.290 177.300 0.054 0.000 1.205 126 P CA -1.015 62.132 63.100 0.078 0.000 0.771 126 P CB 0.403 32.135 31.700 0.053 0.000 0.858 127 P HA -0.167 nan 4.420 nan 0.000 0.218 127 P C 0.833 178.122 177.300 -0.017 0.000 1.148 127 P CA 1.502 64.609 63.100 0.012 0.000 0.822 127 P CB -0.200 31.508 31.700 0.012 0.000 0.784 128 N N -1.064 117.624 118.700 -0.020 0.000 2.336 128 N HA 0.041 4.783 4.740 0.003 0.000 0.189 128 N C 0.904 176.372 175.510 -0.071 0.000 1.113 128 N CA 0.176 53.203 53.050 -0.040 0.000 0.858 128 N CB -0.545 37.926 38.487 -0.027 0.000 0.970 128 N HN -0.036 nan 8.380 nan 0.000 0.471 129 G N 1.694 110.446 108.800 -0.080 0.000 2.572 129 G HA2 0.260 4.222 3.960 0.003 0.000 0.261 129 G HA3 0.260 4.222 3.960 0.003 0.000 0.261 129 G C -1.367 173.382 174.900 -0.251 0.000 1.197 129 G CA -1.008 43.996 45.100 -0.159 0.000 0.870 129 G HN -0.005 nan 8.290 nan 0.000 0.548 130 P HA -0.083 nan 4.420 nan 0.000 0.220 130 P C 1.901 178.980 177.300 -0.369 0.000 1.148 130 P CA 0.446 63.304 63.100 -0.403 0.000 0.803 130 P CB 0.160 31.534 31.700 -0.543 0.000 0.782 131 V N 0.083 119.738 119.914 -0.433 0.000 2.270 131 V HA -0.198 3.924 4.120 0.003 0.000 0.245 131 V C 2.621 178.535 176.094 -0.301 0.000 1.043 131 V CA 1.757 63.798 62.300 -0.432 0.000 1.014 131 V CB -1.066 30.278 31.823 -0.799 0.000 0.645 131 V HN 0.034 nan 8.190 nan 0.000 0.447 132 M N -0.732 118.728 119.600 -0.232 0.000 2.349 132 M HA -0.007 4.475 4.480 0.003 0.000 0.266 132 M C 1.874 178.103 176.300 -0.119 0.000 1.076 132 M CA 1.189 56.411 55.300 -0.129 0.000 1.126 132 M CB -0.885 31.678 32.600 -0.061 0.000 1.392 132 M HN 0.327 nan 8.290 nan 0.000 0.440 133 Q N 0.735 120.451 119.800 -0.139 0.000 2.360 133 Q HA 0.104 4.446 4.340 0.003 0.000 0.202 133 Q C -0.140 175.779 176.000 -0.135 0.000 0.915 133 Q CA 0.060 55.790 55.803 -0.121 0.000 0.943 133 Q CB 0.127 28.797 28.738 -0.114 0.000 1.064 133 Q HN 0.458 nan 8.270 nan 0.000 0.511 134 K N 0.947 121.246 120.400 -0.168 0.000 3.419 134 K HA -0.164 4.158 4.320 0.003 0.000 0.272 134 K C 0.176 176.683 176.600 -0.154 0.000 0.973 134 K CA 0.303 56.482 56.287 -0.179 0.000 0.749 134 K CB -0.516 31.883 32.500 -0.168 0.000 1.403 134 K HN 0.012 nan 8.250 nan 0.000 0.456 135 K N -0.029 120.269 120.400 -0.169 0.000 2.414 135 K HA 0.026 4.348 4.320 0.003 0.000 0.204 135 K C 0.617 177.133 176.600 -0.141 0.000 1.026 135 K CA 0.370 56.572 56.287 -0.141 0.000 1.108 135 K CB 0.880 33.295 32.500 -0.142 0.000 0.855 135 K HN 0.547 nan 8.250 nan 0.000 0.517 136 T N -1.785 112.673 114.554 -0.161 0.000 2.910 136 T HA 0.381 4.733 4.350 0.003 0.000 0.293 136 T C 1.396 176.028 174.700 -0.113 0.000 1.015 136 T CA -0.532 61.478 62.100 -0.150 0.000 1.094 136 T CB 1.227 69.974 68.868 -0.202 0.000 0.968 136 T HN -0.050 nan 8.240 nan 0.000 0.521 137 L N 0.974 122.143 121.223 -0.089 0.000 2.362 137 L HA 0.388 4.730 4.340 0.003 0.000 0.204 137 L C 0.941 177.795 176.870 -0.026 0.000 1.060 137 L CA 0.211 55.025 54.840 -0.043 0.000 0.827 137 L CB -0.164 41.877 42.059 -0.030 0.000 1.027 137 L HN 0.874 nan 8.230 nan 0.000 0.474 138 K N -2.129 118.241 120.400 -0.051 0.000 2.711 138 K HA 0.177 4.499 4.320 0.003 0.000 0.294 138 K C -2.061 174.514 176.600 -0.041 0.000 1.037 138 K CA -0.872 55.410 56.287 -0.010 0.000 0.858 138 K CB 0.200 32.753 32.500 0.088 0.000 1.521 138 K HN -0.207 nan 8.250 nan 0.000 0.386 139 W N 2.134 123.500 121.300 0.110 0.000 2.238 139 W HA 0.206 4.868 4.660 0.004 0.000 0.321 139 W C 0.414 176.977 176.519 0.074 0.000 1.293 139 W CA -0.137 57.260 57.345 0.086 0.000 1.204 139 W CB 0.692 30.179 29.460 0.046 0.000 1.167 139 W HN 0.310 nan 8.180 nan 0.000 0.553 140 E N 4.114 124.513 120.200 0.331 0.000 2.418 140 E HA 0.014 4.366 4.350 0.003 0.000 0.261 140 E C -1.752 174.942 176.600 0.157 0.000 1.070 140 E CA -1.176 55.349 56.400 0.207 0.000 0.931 140 E CB -0.337 29.448 29.700 0.141 0.000 0.954 140 E HN 0.083 nan 8.360 nan 0.000 0.439 141 P HA -0.005 nan 4.420 nan 0.000 0.271 141 P C -0.430 176.878 177.300 0.012 0.000 1.233 141 P CA -0.021 63.115 63.100 0.061 0.000 0.789 141 P CB 0.647 32.376 31.700 0.049 0.000 0.951 142 S N -0.856 114.843 115.700 -0.003 0.000 2.685 142 S HA 0.684 5.156 4.470 0.003 0.000 0.282 142 S C -0.945 173.664 174.600 0.015 0.000 1.159 142 S CA -0.608 57.568 58.200 -0.040 0.000 0.833 142 S CB 1.345 64.443 63.200 -0.169 0.000 1.151 142 S HN 0.320 nan 8.310 nan 0.000 0.485 143 T N 1.304 115.860 114.554 0.004 0.000 2.890 143 T HA 0.469 4.821 4.350 0.003 0.000 0.295 143 T C -1.110 173.638 174.700 0.080 0.000 0.993 143 T CA -0.427 61.703 62.100 0.049 0.000 0.979 143 T CB 1.295 70.168 68.868 0.008 0.000 0.967 143 T HN 0.723 nan 8.240 nan 0.000 0.441 144 E N 2.779 123.060 120.200 0.135 0.000 2.227 144 E HA 0.320 4.672 4.350 0.003 0.000 0.282 144 E C -0.479 176.166 176.600 0.075 0.000 1.015 144 E CA -0.731 55.728 56.400 0.098 0.000 0.823 144 E CB 0.760 30.569 29.700 0.182 0.000 1.081 144 E HN 0.335 nan 8.360 nan 0.000 0.396 145 K N 5.852 126.272 120.400 0.033 0.000 2.213 145 K HA 0.319 4.641 4.320 0.003 0.000 0.270 145 K C -1.091 175.434 176.600 -0.124 0.000 1.002 145 K CA -0.539 55.698 56.287 -0.084 0.000 0.868 145 K CB 0.633 33.121 32.500 -0.020 0.000 1.093 145 K HN 0.574 nan 8.250 nan 0.000 0.454 146 L N 6.084 127.124 121.223 -0.306 0.000 2.341 146 L HA 0.458 4.800 4.340 0.003 0.000 0.278 146 L C -0.146 176.631 176.870 -0.155 0.000 1.005 146 L CA -0.938 53.745 54.840 -0.263 0.000 0.818 146 L CB 1.455 43.218 42.059 -0.492 0.000 1.259 146 L HN 0.782 nan 8.230 nan 0.000 0.418 147 H N 1.500 120.470 119.070 -0.166 0.000 2.977 147 H HA 0.536 5.094 4.556 0.003 0.000 0.350 147 H C -1.385 173.889 175.328 -0.090 0.000 1.238 147 H CA -0.932 55.048 56.048 -0.113 0.000 1.124 147 H CB 1.778 31.480 29.762 -0.099 0.000 1.866 147 H HN 0.216 nan 8.280 nan 0.000 0.550 148 V N 2.062 121.920 119.914 -0.093 0.000 2.432 148 V HA 0.329 4.451 4.120 0.003 0.000 0.275 148 V C 0.285 176.332 176.094 -0.078 0.000 1.043 148 V CA -0.353 61.863 62.300 -0.140 0.000 0.925 148 V CB 0.628 32.417 31.823 -0.056 0.000 0.985 148 V HN 0.728 nan 8.190 nan 0.000 0.466 149 R N 3.871 124.281 120.500 -0.151 0.000 2.532 149 R HA 0.410 4.752 4.340 0.003 0.000 0.297 149 R C -0.351 175.924 176.300 -0.042 0.000 0.984 149 R CA -0.353 55.719 56.100 -0.047 0.000 0.884 149 R CB 0.689 30.968 30.300 -0.036 0.000 1.182 149 R HN 0.716 nan 8.270 nan 0.000 0.442 150 D N 3.910 124.303 120.400 -0.011 0.000 2.701 150 D HA -0.196 4.446 4.640 0.003 0.000 0.235 150 D C 0.601 176.896 176.300 -0.009 0.000 1.155 150 D CA 2.085 56.080 54.000 -0.008 0.000 0.649 150 D CB -0.968 39.828 40.800 -0.008 0.000 1.050 150 D HN 1.081 nan 8.370 nan 0.000 0.425 151 G N -1.498 107.296 108.800 -0.011 0.000 2.179 151 G HA2 -0.326 3.637 3.960 0.003 0.000 0.260 151 G HA3 -0.326 3.637 3.960 0.003 0.000 0.260 151 G C 0.363 175.269 174.900 0.009 0.000 0.977 151 G CA 0.665 45.766 45.100 0.002 0.000 0.641 151 G HN 0.496 nan 8.290 nan 0.000 0.533 152 L N -0.439 120.766 121.223 -0.030 0.000 2.313 152 L HA 0.802 5.144 4.340 0.003 0.000 0.268 152 L C 0.143 176.891 176.870 -0.204 0.000 1.010 152 L CA -1.401 53.405 54.840 -0.056 0.000 0.814 152 L CB 1.609 43.659 42.059 -0.016 0.000 1.304 152 L HN 0.083 nan 8.230 nan 0.000 0.441 153 L N 1.642 122.638 121.223 -0.379 0.000 2.276 153 L HA 0.507 4.849 4.340 0.003 0.000 0.286 153 L C -0.711 176.051 176.870 -0.181 0.000 1.061 153 L CA -0.006 54.563 54.840 -0.452 0.000 0.807 153 L CB 1.426 42.897 42.059 -0.979 0.000 1.177 153 L HN 0.223 nan 8.230 nan 0.000 0.429 154 V N 4.774 124.528 119.914 -0.267 0.000 2.487 154 V HA 0.739 4.861 4.120 0.003 0.000 0.298 154 V C 0.414 176.438 176.094 -0.117 0.000 1.028 154 V CA -0.418 61.742 62.300 -0.234 0.000 0.860 154 V CB 1.418 32.972 31.823 -0.448 0.000 0.991 154 V HN 0.906 nan 8.190 nan 0.000 0.427 155 G N 3.128 111.958 108.800 0.049 0.000 2.415 155 G HA2 0.654 4.616 3.960 0.003 0.000 0.327 155 G HA3 0.654 4.616 3.960 0.003 0.000 0.327 155 G C -0.896 174.033 174.900 0.049 0.000 1.182 155 G CA -0.593 44.565 45.100 0.096 0.000 0.924 155 G HN 0.691 nan 8.290 nan 0.000 0.470 156 N N 0.027 118.758 118.700 0.052 0.000 2.269 156 N HA 0.715 5.457 4.740 0.003 0.000 0.304 156 N C -0.840 174.681 175.510 0.019 0.000 1.072 156 N CA -0.583 52.491 53.050 0.040 0.000 0.802 156 N CB 2.532 41.046 38.487 0.045 0.000 1.348 156 N HN 0.421 nan 8.380 nan 0.000 0.484 157 I N 0.165 120.734 120.570 -0.002 0.000 2.692 157 I HA 0.326 4.498 4.170 0.003 0.000 0.293 157 I C -1.055 175.001 176.117 -0.102 0.000 1.200 157 I CA -0.880 60.369 61.300 -0.084 0.000 1.036 157 I CB 2.222 40.075 38.000 -0.245 0.000 1.258 157 I HN 0.386 nan 8.210 nan 0.000 0.421 158 N N 6.549 125.188 118.700 -0.102 0.000 2.521 158 N HA 0.389 5.131 4.740 0.003 0.000 0.236 158 N C -0.599 174.823 175.510 -0.146 0.000 1.067 158 N CA -0.480 52.514 53.050 -0.093 0.000 0.939 158 N CB 0.584 39.038 38.487 -0.055 0.000 1.201 158 N HN 0.349 nan 8.380 nan 0.000 0.511 159 M N 1.671 121.149 119.600 -0.203 0.000 2.342 159 M HA 0.575 5.057 4.480 0.003 0.000 0.332 159 M C -0.079 176.278 176.300 0.095 0.000 1.166 159 M CA -0.696 54.484 55.300 -0.200 0.000 1.086 159 M CB 1.354 33.551 32.600 -0.672 0.000 1.541 159 M HN 0.392 nan 8.290 nan 0.000 0.462 160 A N 3.227 126.197 122.820 0.251 0.000 2.398 160 A HA 0.754 5.076 4.320 0.003 0.000 0.301 160 A C -1.248 176.551 177.584 0.359 0.000 1.041 160 A CA -0.672 51.524 52.037 0.265 0.000 0.711 160 A CB 1.163 20.216 19.000 0.089 0.000 1.240 160 A HN 0.813 nan 8.150 nan 0.000 0.420 161 L N 2.712 124.043 121.223 0.180 0.000 2.264 161 L HA 0.365 4.707 4.340 0.003 0.000 0.289 161 L C -0.123 176.816 176.870 0.114 0.000 1.044 161 L CA -0.742 54.074 54.840 -0.041 0.000 0.807 161 L CB 1.360 43.252 42.059 -0.278 0.000 1.192 161 L HN 0.753 nan 8.230 nan 0.000 0.425 162 L N 5.169 126.442 121.223 0.084 0.000 2.453 162 L HA 0.240 4.582 4.340 0.003 0.000 0.272 162 L C -0.541 176.272 176.870 -0.095 0.000 1.182 162 L CA 0.694 55.498 54.840 -0.060 0.000 0.858 162 L CB 0.294 42.340 42.059 -0.023 0.000 1.120 162 L HN 0.406 nan 8.230 nan 0.000 0.474 163 L N 4.137 125.276 121.223 -0.139 0.000 2.331 163 L HA 0.438 4.780 4.340 0.003 0.000 0.275 163 L C 0.347 177.158 176.870 -0.098 0.000 1.022 163 L CA -0.845 53.932 54.840 -0.105 0.000 0.812 163 L CB 1.535 43.540 42.059 -0.091 0.000 1.257 163 L HN 0.647 nan 8.230 nan 0.000 0.435 164 E N 1.046 121.195 120.200 -0.084 0.000 2.481 164 E HA 0.033 4.385 4.350 0.003 0.000 0.263 164 E C 0.982 177.542 176.600 -0.066 0.000 0.992 164 E CA 1.006 57.365 56.400 -0.068 0.000 0.938 164 E CB 0.429 30.091 29.700 -0.064 0.000 0.933 164 E HN 0.817 nan 8.360 nan 0.000 0.453 165 G N 2.512 111.280 108.800 -0.054 0.000 2.168 165 G HA2 -0.240 3.722 3.960 0.003 0.000 0.263 165 G HA3 -0.240 3.722 3.960 0.003 0.000 0.263 165 G C 0.575 175.443 174.900 -0.053 0.000 0.977 165 G CA 0.340 45.411 45.100 -0.047 0.000 0.659 165 G HN 1.445 nan 8.290 nan 0.000 0.533 166 G N -1.952 106.803 108.800 -0.075 0.000 2.730 166 G HA2 0.536 4.498 3.960 0.003 0.000 0.686 166 G HA3 0.536 4.498 3.960 0.003 0.000 0.686 166 G C 1.095 175.922 174.900 -0.122 0.000 1.343 166 G CA 0.832 45.874 45.100 -0.097 0.000 0.826 166 G HN 2.706 nan 8.290 nan 0.000 0.582 167 G N -0.469 108.214 108.800 -0.194 0.000 2.712 167 G HA2 0.399 4.361 3.960 0.003 0.000 0.683 167 G HA3 0.399 4.361 3.960 0.003 0.000 0.683 167 G C -0.646 174.060 174.900 -0.324 0.000 1.320 167 G CA 0.503 45.504 45.100 -0.166 0.000 0.847 167 G HN 2.023 nan 8.290 nan 0.000 0.553 168 H N -1.296 117.822 119.070 0.079 0.000 2.637 168 H HA 0.613 5.171 4.556 0.004 0.000 0.363 168 H C -0.949 174.491 175.328 0.186 0.000 1.131 168 H CA -0.468 55.647 56.048 0.111 0.000 1.183 168 H CB 1.958 31.773 29.762 0.088 0.000 1.637 168 H HN 0.736 nan 8.280 nan 0.000 0.531 169 Y N 3.492 123.898 120.300 0.177 0.000 2.328 169 Y HA 0.412 4.964 4.550 0.004 0.000 0.333 169 Y C -1.661 174.385 175.900 0.243 0.000 0.958 169 Y CA -0.998 57.202 58.100 0.168 0.000 1.167 169 Y CB 0.566 39.089 38.460 0.104 0.000 1.151 169 Y HN 0.495 nan 8.280 nan 0.000 0.470 170 L N 6.329 127.529 121.223 -0.040 0.000 2.343 170 L HA 0.572 4.914 4.340 0.003 0.000 0.275 170 L C -0.562 176.233 176.870 -0.126 0.000 1.056 170 L CA -0.867 53.957 54.840 -0.027 0.000 0.804 170 L CB 1.470 43.544 42.059 0.024 0.000 1.203 170 L HN 0.777 nan 8.230 nan 0.000 0.440 171 C N 1.819 121.081 119.300 -0.063 0.000 2.608 171 C HA 0.446 4.908 4.460 0.003 0.000 0.325 171 C C -1.072 173.881 174.990 -0.063 0.000 1.147 171 C CA -0.695 58.205 59.018 -0.196 0.000 1.359 171 C CB 1.529 29.069 27.740 -0.335 0.000 1.912 171 C HN 0.722 nan 8.230 nan 0.000 0.466 172 D N 3.630 123.986 120.400 -0.074 0.000 2.233 172 D HA 0.448 5.090 4.640 0.003 0.000 0.240 172 D C -0.885 175.466 176.300 0.085 0.000 1.074 172 D CA 0.160 54.163 54.000 0.004 0.000 0.838 172 D CB 1.032 41.813 40.800 -0.031 0.000 1.124 172 D HN 0.368 nan 8.370 nan 0.000 0.475 173 F N 1.902 121.730 119.950 -0.203 0.000 2.426 173 F HA 0.305 4.834 4.527 0.003 0.000 0.348 173 F C 0.639 176.342 175.800 -0.162 0.000 1.124 173 F CA -0.765 57.106 58.000 -0.215 0.000 1.008 173 F CB 1.435 40.276 39.000 -0.266 0.000 1.139 173 F HN -0.013 nan 8.300 nan 0.000 0.452 174 K N 2.847 123.205 120.400 -0.070 0.000 2.376 174 K HA 0.620 4.942 4.320 0.003 0.000 0.257 174 K C -1.309 175.201 176.600 -0.150 0.000 0.939 174 K CA -0.340 55.902 56.287 -0.075 0.000 0.809 174 K CB 1.347 33.807 32.500 -0.067 0.000 1.121 174 K HN 0.643 nan 8.250 nan 0.000 0.425 175 T N 2.293 116.739 114.554 -0.180 0.000 2.824 175 T HA 0.293 4.645 4.350 0.003 0.000 0.282 175 T C -0.861 173.623 174.700 -0.359 0.000 0.993 175 T CA -0.576 61.317 62.100 -0.345 0.000 0.967 175 T CB 1.686 70.163 68.868 -0.651 0.000 0.960 175 T HN 0.461 nan 8.240 nan 0.000 0.441 176 T N 3.503 117.887 114.554 -0.283 0.000 2.756 176 T HA 0.458 4.810 4.350 0.003 0.000 0.290 176 T C -0.884 173.738 174.700 -0.130 0.000 0.985 176 T CA -0.444 61.547 62.100 -0.181 0.000 0.955 176 T CB 0.040 68.862 68.868 -0.078 0.000 0.930 176 T HN 0.403 nan 8.240 nan 0.000 0.451 177 Y N 2.116 122.475 120.300 0.099 0.000 2.330 177 Y HA 0.537 5.089 4.550 0.003 0.000 0.336 177 Y C 0.596 176.624 175.900 0.213 0.000 1.036 177 Y CA -0.942 57.313 58.100 0.259 0.000 1.125 177 Y CB 1.279 39.894 38.460 0.258 0.000 1.194 177 Y HN 0.410 nan 8.280 nan 0.000 0.469 178 K N 2.538 123.268 120.400 0.550 0.000 2.640 178 K HA 0.737 5.059 4.320 0.003 0.000 0.245 178 K C -1.021 175.807 176.600 0.380 0.000 0.962 178 K CA -0.545 55.987 56.287 0.408 0.000 0.896 178 K CB 0.780 33.411 32.500 0.219 0.000 1.147 178 K HN 0.830 nan 8.250 nan 0.000 0.445 179 A N 3.457 126.429 122.820 0.253 0.000 2.445 179 A HA 0.150 4.472 4.320 0.003 0.000 0.242 179 A C 0.245 177.811 177.584 -0.029 0.000 1.075 179 A CA -0.009 51.985 52.037 -0.071 0.000 0.777 179 A CB 0.339 19.013 19.000 -0.543 0.000 1.013 179 A HN 0.907 nan 8.150 nan 0.000 0.493 180 K N 0.208 120.570 120.400 -0.063 0.000 2.417 180 K HA 0.063 4.385 4.320 0.003 0.000 0.196 180 K C 0.204 176.759 176.600 -0.075 0.000 1.023 180 K CA 0.586 56.840 56.287 -0.055 0.000 1.122 180 K CB -0.035 32.429 32.500 -0.061 0.000 0.850 180 K HN 0.771 nan 8.250 nan 0.000 0.521 181 K N -1.819 118.514 120.400 -0.111 0.000 2.522 181 K HA 0.311 4.634 4.320 0.003 0.000 0.275 181 K C -0.762 175.762 176.600 -0.127 0.000 1.006 181 K CA -0.967 55.260 56.287 -0.100 0.000 0.890 181 K CB 1.437 33.881 32.500 -0.094 0.000 1.475 181 K HN -0.309 nan 8.250 nan 0.000 0.441 182 V N 2.330 122.187 119.914 -0.096 0.000 2.450 182 V HA 0.153 4.275 4.120 0.003 0.000 0.281 182 V C 0.141 176.154 176.094 -0.135 0.000 1.019 182 V CA -0.283 61.960 62.300 -0.095 0.000 1.062 182 V CB 0.231 32.020 31.823 -0.058 0.000 0.979 182 V HN 0.552 nan 8.190 nan 0.000 0.477 183 V N 2.647 122.448 119.914 -0.189 0.000 2.815 183 V HA 0.559 4.681 4.120 0.003 0.000 0.314 183 V C -0.127 175.883 176.094 -0.140 0.000 1.064 183 V CA -1.107 61.056 62.300 -0.228 0.000 0.952 183 V CB 1.690 33.239 31.823 -0.456 0.000 1.020 183 V HN 0.807 nan 8.190 nan 0.000 0.439 184 Q N 1.828 121.557 119.800 -0.118 0.000 2.274 184 Q HA 0.354 4.696 4.340 0.003 0.000 0.280 184 Q C -1.049 174.919 176.000 -0.053 0.000 1.047 184 Q CA -0.093 55.666 55.803 -0.073 0.000 0.907 184 Q CB 0.619 29.315 28.738 -0.070 0.000 1.171 184 Q HN 0.762 nan 8.270 nan 0.000 0.381 185 L N 7.340 128.555 121.223 -0.014 0.000 2.312 185 L HA 0.497 4.839 4.340 0.003 0.000 0.281 185 L C -1.883 174.981 176.870 -0.010 0.000 1.070 185 L CA -2.006 52.846 54.840 0.019 0.000 0.805 185 L CB 0.978 43.054 42.059 0.028 0.000 1.174 185 L HN 0.653 nan 8.230 nan 0.000 0.434 186 P HA 0.223 nan 4.420 nan 0.000 0.284 186 P C -1.173 176.160 177.300 0.056 0.000 1.258 186 P CA -0.686 62.401 63.100 -0.022 0.000 0.824 186 P CB 0.932 32.560 31.700 -0.120 0.000 1.038 187 D N 0.042 120.498 120.400 0.094 0.000 2.352 187 D HA 0.184 4.826 4.640 0.003 0.000 0.238 187 D C 0.530 176.959 176.300 0.215 0.000 1.286 187 D CA 0.190 54.270 54.000 0.133 0.000 0.923 187 D CB 0.041 40.936 40.800 0.159 0.000 1.146 187 D HN 0.430 nan 8.370 nan 0.000 0.471 188 A N 1.153 124.055 122.820 0.137 0.000 2.565 188 A HA 0.288 4.610 4.320 0.003 0.000 0.237 188 A C 0.361 178.006 177.584 0.101 0.000 1.053 188 A CA 0.373 52.446 52.037 0.059 0.000 0.755 188 A CB -0.259 18.713 19.000 -0.045 0.000 0.980 188 A HN 0.771 nan 8.150 nan 0.000 0.506 189 H N -0.516 118.397 119.070 -0.263 0.000 2.984 189 H HA 0.723 5.281 4.556 0.003 0.000 0.277 189 H C -1.825 173.125 175.328 -0.630 0.000 1.502 189 H CA -1.233 54.593 56.048 -0.371 0.000 1.195 189 H CB 0.772 30.395 29.762 -0.233 0.000 1.866 189 H HN 0.433 nan 8.280 nan 0.000 0.594 190 F N -0.236 119.683 119.950 -0.053 0.000 2.563 190 F HA 0.549 5.079 4.527 0.004 0.000 0.316 190 F C -0.344 175.362 175.800 -0.156 0.000 1.076 190 F CA -1.052 56.875 58.000 -0.121 0.000 0.921 190 F CB 2.548 41.513 39.000 -0.059 0.000 1.209 190 F HN 0.239 nan 8.300 nan 0.000 0.462 191 V N 2.010 121.912 119.914 -0.020 0.000 2.444 191 V HA 0.317 4.439 4.120 0.003 0.000 0.294 191 V C -0.897 175.057 176.094 -0.234 0.000 1.022 191 V CA -0.879 61.298 62.300 -0.205 0.000 0.850 191 V CB 1.554 33.187 31.823 -0.317 0.000 0.992 191 V HN 0.594 nan 8.190 nan 0.000 0.426 192 D N 3.560 123.802 120.400 -0.264 0.000 2.264 192 D HA 0.401 5.043 4.640 0.003 0.000 0.250 192 D C -0.221 175.876 176.300 -0.339 0.000 1.113 192 D CA 0.047 53.919 54.000 -0.213 0.000 0.871 192 D CB 0.810 41.506 40.800 -0.175 0.000 1.167 192 D HN 0.532 nan 8.370 nan 0.000 0.447 193 H N 1.382 120.376 119.070 -0.127 0.000 2.679 193 H HA 0.526 5.084 4.556 0.003 0.000 0.367 193 H C -0.233 175.047 175.328 -0.080 0.000 1.162 193 H CA -0.691 55.285 56.048 -0.120 0.000 1.181 193 H CB 2.688 32.364 29.762 -0.143 0.000 1.693 193 H HN 0.195 nan 8.280 nan 0.000 0.538 194 R N 2.427 122.991 120.500 0.106 0.000 2.569 194 R HA 0.304 4.646 4.340 0.003 0.000 0.293 194 R C -1.565 174.831 176.300 0.159 0.000 1.186 194 R CA -0.448 55.729 56.100 0.128 0.000 0.956 194 R CB 1.341 31.726 30.300 0.142 0.000 1.196 194 R HN 0.602 nan 8.270 nan 0.000 0.444 195 I N 2.822 123.482 120.570 0.151 0.000 2.437 195 I HA 0.372 4.544 4.170 0.003 0.000 0.298 195 I C -0.845 175.432 176.117 0.267 0.000 0.984 195 I CA -0.297 61.113 61.300 0.184 0.000 1.214 195 I CB 1.370 39.444 38.000 0.123 0.000 1.365 195 I HN 0.661 nan 8.210 nan 0.000 0.469 196 E N 6.757 127.134 120.200 0.296 0.000 2.311 196 E HA 0.366 4.718 4.350 0.003 0.000 0.281 196 E C -1.235 175.505 176.600 0.234 0.000 0.905 196 E CA -0.619 55.939 56.400 0.262 0.000 0.778 196 E CB 2.367 32.211 29.700 0.239 0.000 1.240 196 E HN 0.484 nan 8.360 nan 0.000 0.410 197 I N 4.656 125.342 120.570 0.194 0.000 2.436 197 I HA -0.013 4.159 4.170 0.003 0.000 0.289 197 I C 1.216 177.383 176.117 0.083 0.000 1.083 197 I CA 0.250 61.637 61.300 0.145 0.000 1.372 197 I CB 0.448 38.540 38.000 0.153 0.000 1.408 197 I HN 0.552 nan 8.210 nan 0.000 0.516 198 L N 6.158 127.415 121.223 0.057 0.000 2.270 198 L HA 0.275 4.617 4.340 0.003 0.000 0.210 198 L C 1.059 177.914 176.870 -0.026 0.000 1.104 198 L CA 0.136 54.977 54.840 0.002 0.000 0.804 198 L CB -0.378 41.672 42.059 -0.015 0.000 0.937 198 L HN 0.745 nan 8.230 nan 0.000 0.450 199 G N 0.085 108.863 108.800 -0.038 0.000 2.673 199 G HA2 0.479 4.441 3.960 0.003 0.000 0.292 199 G HA3 0.479 4.441 3.960 0.003 0.000 0.292 199 G C -1.930 172.883 174.900 -0.146 0.000 1.450 199 G CA -0.558 44.490 45.100 -0.086 0.000 0.837 199 G HN 0.275 nan 8.290 nan 0.000 0.505 200 N N -0.542 118.019 118.700 -0.230 0.000 2.935 200 N HA 0.477 5.219 4.740 0.003 0.000 0.248 200 N C -1.351 173.931 175.510 -0.381 0.000 1.276 200 N CA -0.935 51.885 53.050 -0.383 0.000 0.906 200 N CB 1.956 40.019 38.487 -0.707 0.000 1.564 200 N HN 0.582 nan 8.380 nan 0.000 0.500 201 D N 0.052 120.239 120.400 -0.354 0.000 2.383 201 D HA 0.280 4.922 4.640 0.003 0.000 0.248 201 D C 0.532 176.606 176.300 -0.376 0.000 1.170 201 D CA -0.465 53.366 54.000 -0.283 0.000 0.977 201 D CB 0.592 41.286 40.800 -0.175 0.000 1.120 201 D HN 0.476 nan 8.370 nan 0.000 0.481 202 S N -0.332 115.223 115.700 -0.241 0.000 2.392 202 S HA -0.186 4.286 4.470 0.003 0.000 0.232 202 S C 0.913 175.427 174.600 -0.144 0.000 1.041 202 S CA 1.546 59.631 58.200 -0.192 0.000 1.026 202 S CB -0.256 62.882 63.200 -0.105 0.000 0.845 202 S HN 0.566 nan 8.310 nan 0.000 0.465 203 D N -1.008 119.327 120.400 -0.108 0.000 2.349 203 D HA 0.198 4.840 4.640 0.003 0.000 0.214 203 D C -0.330 176.032 176.300 0.103 0.000 1.063 203 D CA -0.055 53.948 54.000 0.005 0.000 0.847 203 D CB 0.070 40.857 40.800 -0.021 0.000 0.933 203 D HN 0.430 nan 8.370 nan 0.000 0.513 204 Y N -0.638 119.561 120.300 -0.169 0.000 4.668 204 Y HA -0.318 4.234 4.550 0.003 0.000 0.234 204 Y C 1.231 177.007 175.900 -0.206 0.000 1.056 204 Y CA 0.553 58.487 58.100 -0.278 0.000 2.025 204 Y CB -2.655 35.611 38.460 -0.323 0.000 1.613 204 Y HN 0.125 nan 8.280 nan 0.000 0.653 205 N N 0.211 118.897 118.700 -0.024 0.000 2.223 205 N HA -0.095 4.647 4.740 0.003 0.000 0.185 205 N C 0.193 175.695 175.510 -0.013 0.000 1.016 205 N CA 1.258 54.311 53.050 0.006 0.000 0.863 205 N CB 0.021 38.506 38.487 -0.004 0.000 0.983 205 N HN 0.321 nan 8.380 nan 0.000 0.429 206 K N 0.827 121.177 120.400 -0.084 0.000 2.323 206 K HA 0.516 4.838 4.320 0.003 0.000 0.259 206 K C -1.475 175.024 176.600 -0.167 0.000 0.947 206 K CA -0.433 55.803 56.287 -0.086 0.000 0.819 206 K CB 2.983 35.437 32.500 -0.076 0.000 1.109 206 K HN -0.230 nan 8.250 nan 0.000 0.429 207 V N 2.874 122.708 119.914 -0.134 0.000 2.686 207 V HA 0.301 4.423 4.120 0.003 0.000 0.306 207 V C -0.907 175.157 176.094 -0.050 0.000 1.065 207 V CA -0.935 61.259 62.300 -0.176 0.000 0.894 207 V CB 2.017 33.605 31.823 -0.392 0.000 1.004 207 V HN 0.643 nan 8.190 nan 0.000 0.424 208 K N 4.285 124.664 120.400 -0.036 0.000 2.263 208 K HA 0.706 5.028 4.320 0.003 0.000 0.272 208 K C -1.480 175.159 176.600 0.066 0.000 1.033 208 K CA -0.510 55.788 56.287 0.019 0.000 0.884 208 K CB 1.324 33.827 32.500 0.004 0.000 1.107 208 K HN 0.525 nan 8.250 nan 0.000 0.460 209 L N 5.172 126.461 121.223 0.110 0.000 2.362 209 L HA 0.533 4.875 4.340 0.003 0.000 0.271 209 L C -1.789 175.200 176.870 0.198 0.000 1.002 209 L CA -0.643 54.295 54.840 0.165 0.000 0.818 209 L CB 1.507 43.677 42.059 0.185 0.000 1.298 209 L HN 0.696 nan 8.230 nan 0.000 0.420 210 Y N 3.142 123.480 120.300 0.064 0.000 2.524 210 Y HA 0.657 5.209 4.550 0.004 0.000 0.347 210 Y C -1.318 174.621 175.900 0.066 0.000 1.005 210 Y CA -0.502 57.622 58.100 0.040 0.000 1.025 210 Y CB 1.597 40.078 38.460 0.035 0.000 1.275 210 Y HN 0.736 nan 8.280 nan 0.000 0.460 211 E N 4.200 124.037 120.200 -0.604 0.000 2.331 211 E HA 0.225 4.577 4.350 0.003 0.000 0.275 211 E C -2.124 174.112 176.600 -0.606 0.000 0.895 211 E CA -0.787 55.360 56.400 -0.422 0.000 0.753 211 E CB 1.825 31.443 29.700 -0.135 0.000 1.216 211 E HN 0.955 nan 8.360 nan 0.000 0.434 212 H N 1.539 120.372 119.070 -0.396 0.000 2.529 212 H HA 0.757 5.315 4.556 0.003 0.000 0.348 212 H C -1.626 173.623 175.328 -0.132 0.000 1.079 212 H CA -0.648 55.263 56.048 -0.229 0.000 1.198 212 H CB 1.687 31.416 29.762 -0.054 0.000 1.521 212 H HN 0.516 nan 8.280 nan 0.000 0.514 213 A N 4.323 127.192 122.820 0.081 0.000 2.488 213 A HA 0.572 4.894 4.320 0.003 0.000 0.298 213 A C -1.665 175.815 177.584 -0.174 0.000 1.044 213 A CA -0.531 51.388 52.037 -0.198 0.000 0.693 213 A CB 1.693 20.517 19.000 -0.293 0.000 1.272 213 A HN 0.430 nan 8.150 nan 0.000 0.402 214 V N 1.329 121.066 119.914 -0.296 0.000 2.612 214 V HA 0.675 4.797 4.120 0.003 0.000 0.301 214 V C 0.425 176.328 176.094 -0.319 0.000 1.059 214 V CA -0.332 61.820 62.300 -0.248 0.000 0.886 214 V CB 1.433 33.139 31.823 -0.195 0.000 1.007 214 V HN 1.493 nan 8.190 nan 0.000 0.426 215 A N 5.540 128.088 122.820 -0.453 0.000 2.340 215 A HA 0.979 5.302 4.320 0.003 0.000 0.268 215 A C 0.134 177.542 177.584 -0.295 0.000 1.100 215 A CA -0.283 51.448 52.037 -0.511 0.000 0.803 215 A CB 0.680 18.898 19.000 -1.305 0.000 1.043 215 A HN 1.121 nan 8.150 nan 0.000 0.488 216 R N -0.001 120.412 120.500 -0.144 0.000 2.741 216 R HA 0.523 4.865 4.340 0.003 0.000 0.276 216 R C -1.761 174.573 176.300 0.056 0.000 1.028 216 R CA -0.855 55.199 56.100 -0.076 0.000 0.865 216 R CB 0.354 30.645 30.300 -0.017 0.000 1.268 216 R HN 0.470 nan 8.270 nan 0.000 0.475 217 Y N 0.179 120.599 120.300 0.201 0.000 2.356 217 Y HA 0.406 4.958 4.550 0.004 0.000 0.341 217 Y C 1.189 177.235 175.900 0.242 0.000 1.343 217 Y CA -0.438 57.843 58.100 0.301 0.000 1.570 217 Y CB 0.915 39.478 38.460 0.172 0.000 1.558 217 Y HN 0.682 nan 8.280 nan 0.000 0.557 218 S N 2.514 118.482 115.700 0.446 0.000 2.558 218 S HA 0.044 4.516 4.470 0.003 0.000 0.288 218 S C -1.446 173.197 174.600 0.072 0.000 1.318 218 S CA -1.061 57.188 58.200 0.081 0.000 1.056 218 S CB 0.177 63.440 63.200 0.106 0.000 0.853 218 S HN 0.507 nan 8.310 nan 0.000 0.505 219 P HA 0.151 nan 4.420 nan 0.000 0.245 219 P C -0.391 176.915 177.300 0.011 0.000 1.212 219 P CA 0.333 63.437 63.100 0.006 0.000 0.774 219 P CB -0.050 31.631 31.700 -0.031 0.000 0.999 220 L N 2.490 123.717 121.223 0.008 0.000 2.275 220 L HA 0.425 4.767 4.340 0.003 0.000 0.288 220 L C -1.903 174.984 176.870 0.029 0.000 1.046 220 L CA -2.351 52.496 54.840 0.011 0.000 0.805 220 L CB 0.378 42.437 42.059 -0.000 0.000 1.193 220 L HN -0.157 nan 8.230 nan 0.000 0.426 221 P HA 0.072 nan 4.420 nan 0.000 0.271 221 P C -0.270 177.055 177.300 0.043 0.000 1.216 221 P CA -0.294 62.827 63.100 0.035 0.000 0.776 221 P CB 1.263 32.981 31.700 0.030 0.000 0.881 222 S N 1.227 116.961 115.700 0.058 0.000 2.576 222 S HA 0.029 4.501 4.470 0.003 0.000 0.276 222 S C 1.046 175.670 174.600 0.040 0.000 1.339 222 S CA -0.350 57.897 58.200 0.079 0.000 1.039 222 S CB 0.117 63.413 63.200 0.159 0.000 0.902 222 S HN 0.311 nan 8.310 nan 0.000 0.516 223 Q N 1.902 121.729 119.800 0.045 0.000 2.356 223 Q HA 0.238 4.580 4.340 0.003 0.000 0.205 223 Q C -0.458 175.553 176.000 0.019 0.000 0.901 223 Q CA 0.309 56.129 55.803 0.029 0.000 0.938 223 Q CB 0.542 29.300 28.738 0.032 0.000 1.081 223 Q HN 0.460 nan 8.270 nan 0.000 0.517 224 V N 0.832 120.744 119.914 -0.003 0.000 2.483 224 V HA 0.243 4.365 4.120 0.003 0.000 0.297 224 V C -0.906 175.010 176.094 -0.297 0.000 1.027 224 V CA -1.273 61.009 62.300 -0.030 0.000 0.855 224 V CB 1.655 33.512 31.823 0.056 0.000 0.995 224 V HN 0.280 nan 8.190 nan 0.000 0.424 225 W N 6.887 127.993 121.300 -0.324 0.000 2.251 225 W HA 0.354 5.014 4.660 0.001 0.000 0.327 225 W C 0.148 176.410 176.519 -0.428 0.000 1.361 225 W CA 0.357 57.447 57.345 -0.426 0.000 1.234 225 W CB 0.221 29.561 29.460 -0.199 0.000 1.212 225 W HN 0.722 nan 8.180 nan 0.000 0.557 226 H N 3.950 122.337 119.070 -1.139 0.000 2.679 226 H HA 0.233 4.791 4.556 0.003 0.000 0.360 226 H C -0.068 174.333 175.328 -1.545 0.000 1.105 226 H CA -1.025 54.330 56.048 -1.155 0.000 1.196 226 H CB 0.646 30.111 29.762 -0.496 0.000 1.636 226 H HN 0.610 nan 8.280 nan 0.000 0.531 227 H N 0.000 118.313 119.070 -1.262 0.000 2.539 227 H HA 0.000 4.557 4.556 0.002 0.000 0.296 227 H CA 0.000 55.694 56.048 -0.590 0.000 1.023 227 H CB 0.000 29.664 29.762 -0.164 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496