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 3ppu_1_B DATA FIRST_RESID 54 DATA SEQUENCE FKRKAASFRN WIQPNGDFTP EKGRYHLYVS YACPWATRTL IVRKLKGLED DATA SEQUENCE FIGVTVVSPR XGSNGWPFAN VDPFPAADSD PLNNAQHVKD LYLKVKPDYD DATA SEQUENCE GRFTVPVLWD KHTGTIVNNE SSEIIRXFNT AFNHLLPEDK AKLDLYPESL DATA SEQUENCE RAKIDEVNDW VYDTVNNGVY KSGFASTQKA YEAAVIPLFE SLDRLEKXLE DATA SEQUENCE GQDYLIGGQL TEADIRLFVT IVRFDPVYVT HFKCNLRTIR DGYPNLHRWX DATA SEQUENCE RKLYWGNPAF KDTCNFEHIK THYFWSHTFI NPHRIVPIGP IPDILPLD 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 54 F HA 0.000 nan 4.527 nan 0.000 0.279 54 F C 0.000 175.823 175.800 0.039 0.000 0.967 54 F CA 0.000 58.039 58.000 0.065 0.000 1.383 54 F CB 0.000 39.089 39.000 0.148 0.000 1.145 55 K N 4.778 124.709 120.400 -0.782 0.000 2.463 55 K HA 0.363 4.683 4.320 0.001 0.000 0.255 55 K C -0.803 175.231 176.600 -0.944 0.000 0.942 55 K CA -0.792 55.085 56.287 -0.685 0.000 0.814 55 K CB 2.388 34.703 32.500 -0.309 0.000 1.122 55 K HN 0.826 nan 8.250 nan 0.000 0.425 56 R N 2.540 122.596 120.500 -0.741 0.000 2.288 56 R HA 0.057 4.397 4.340 0.001 0.000 0.330 56 R C -0.033 176.126 176.300 -0.235 0.000 1.069 56 R CA -0.138 55.697 56.100 -0.442 0.000 0.941 56 R CB 0.462 30.643 30.300 -0.198 0.000 0.998 56 R HN 0.388 nan 8.270 nan 0.000 0.452 57 K N 3.723 124.010 120.400 -0.187 0.000 2.412 57 K HA 0.069 4.389 4.320 0.001 0.000 0.284 57 K C -0.467 176.073 176.600 -0.100 0.000 1.046 57 K CA -0.068 56.140 56.287 -0.131 0.000 0.999 57 K CB 0.606 33.032 32.500 -0.123 0.000 0.941 57 K HN 0.707 nan 8.250 nan 0.000 0.474 58 A N 3.505 126.272 122.820 -0.087 0.000 2.448 58 A HA 0.353 4.673 4.320 0.001 0.000 0.239 58 A C -0.046 177.515 177.584 -0.038 0.000 1.080 58 A CA 0.074 52.066 52.037 -0.075 0.000 0.779 58 A CB 0.329 19.287 19.000 -0.069 0.000 1.026 58 A HN 0.883 nan 8.150 nan 0.000 0.499 59 A N 0.768 123.569 122.820 -0.031 0.000 2.388 59 A HA 0.488 4.809 4.320 0.001 0.000 0.257 59 A C 1.180 178.795 177.584 0.051 0.000 1.095 59 A CA 0.255 52.317 52.037 0.042 0.000 0.791 59 A CB 0.072 19.086 19.000 0.023 0.000 1.029 59 A HN 1.781 nan 8.150 nan 0.000 0.489 60 S N 0.602 116.371 115.700 0.115 0.000 2.540 60 S HA 0.306 4.777 4.470 0.001 0.000 0.222 60 S C -0.235 174.189 174.600 -0.293 0.000 1.008 60 S CA -0.149 58.017 58.200 -0.057 0.000 0.939 60 S CB -0.149 63.034 63.200 -0.028 0.000 0.865 60 S HN 0.433 nan 8.310 nan 0.000 0.499 61 F N 2.541 122.509 119.950 0.030 0.000 2.361 61 F HA 0.601 5.129 4.527 0.001 0.000 0.364 61 F C 1.072 176.832 175.800 -0.066 0.000 1.117 61 F CA -0.921 57.063 58.000 -0.028 0.000 1.071 61 F CB 1.290 40.243 39.000 -0.078 0.000 1.188 61 F HN -0.125 nan 8.300 nan 0.000 0.464 62 R N 1.215 121.757 120.500 0.071 0.000 2.600 62 R HA 0.191 4.532 4.340 0.001 0.000 0.392 62 R C -0.328 176.026 176.300 0.091 0.000 1.032 62 R CA -0.369 55.754 56.100 0.039 0.000 1.139 62 R CB -0.227 30.116 30.300 0.072 0.000 1.400 62 R HN 0.479 nan 8.270 nan 0.000 0.566 63 N N 0.306 119.039 118.700 0.054 0.000 2.467 63 N HA 0.098 4.838 4.740 0.001 0.000 0.262 63 N C -0.449 175.069 175.510 0.014 0.000 1.234 63 N CA 0.407 53.547 53.050 0.150 0.000 0.952 63 N CB 0.662 39.222 38.487 0.121 0.000 1.158 63 N HN -0.067 nan 8.380 nan 0.000 0.463 64 W N 0.362 121.667 121.300 0.008 0.000 2.761 64 W HA 0.524 5.184 4.660 0.001 0.000 0.340 64 W C 0.076 176.603 176.519 0.014 0.000 1.072 64 W CA -0.517 56.813 57.345 -0.025 0.000 1.215 64 W CB 0.726 30.182 29.460 -0.007 0.000 1.420 64 W HN 0.193 nan 8.180 nan 0.000 0.519 65 I N 3.208 123.845 120.570 0.113 0.000 2.416 65 I HA 0.204 4.374 4.170 0.001 0.000 0.288 65 I C 0.184 176.352 176.117 0.085 0.000 1.051 65 I CA -0.006 61.314 61.300 0.034 0.000 1.375 65 I CB 0.447 38.314 38.000 -0.221 0.000 1.407 65 I HN 0.286 nan 8.210 nan 0.000 0.516 66 Q N 6.546 126.396 119.800 0.083 0.000 2.426 66 Q HA 0.245 4.585 4.340 0.001 0.000 0.278 66 Q C -2.109 173.906 176.000 0.024 0.000 1.007 66 Q CA -1.457 54.380 55.803 0.056 0.000 0.850 66 Q CB 2.996 31.788 28.738 0.089 0.000 1.427 66 Q HN 0.235 nan 8.270 nan 0.000 0.391 67 P HA -0.141 nan 4.420 nan 0.000 0.216 67 P C -0.438 176.854 177.300 -0.013 0.000 1.153 67 P CA 1.481 64.558 63.100 -0.038 0.000 0.858 67 P CB 0.212 31.860 31.700 -0.088 0.000 0.789 68 N N -0.485 118.209 118.700 -0.011 0.000 3.012 68 N HA 0.455 5.195 4.740 0.001 0.000 0.270 68 N C 0.052 175.559 175.510 -0.005 0.000 1.469 68 N CA -0.423 52.619 53.050 -0.013 0.000 0.928 68 N CB 0.901 39.374 38.487 -0.024 0.000 1.219 68 N HN 0.076 nan 8.380 nan 0.000 0.492 69 G N -0.343 108.456 108.800 -0.002 0.000 2.570 69 G HA2 0.025 3.985 3.960 0.001 0.000 0.310 69 G HA3 0.025 3.985 3.960 0.001 0.000 0.310 69 G C -0.531 174.318 174.900 -0.086 0.000 1.266 69 G CA -0.408 44.682 45.100 -0.017 0.000 0.825 69 G HN 0.114 nan 8.290 nan 0.000 0.483 70 D N -0.541 119.727 120.400 -0.220 0.000 2.277 70 D HA 0.062 4.702 4.640 0.001 0.000 0.208 70 D C -0.121 175.793 176.300 -0.642 0.000 0.962 70 D CA 1.172 54.856 54.000 -0.527 0.000 0.865 70 D CB 0.254 40.541 40.800 -0.855 0.000 0.939 70 D HN 0.095 nan 8.370 nan 0.000 0.510 71 F N 1.200 121.213 119.950 0.106 0.000 2.564 71 F HA 0.202 4.729 4.527 0.001 0.000 0.368 71 F C 0.443 176.338 175.800 0.159 0.000 1.127 71 F CA -1.113 56.993 58.000 0.177 0.000 1.170 71 F CB 0.891 39.971 39.000 0.134 0.000 1.397 71 F HN -0.352 nan 8.300 nan 0.000 0.493 72 T N 0.068 114.798 114.554 0.293 0.000 2.909 72 T HA 0.506 4.856 4.350 0.001 0.000 0.286 72 T C -2.769 172.080 174.700 0.249 0.000 1.002 72 T CA -2.539 59.674 62.100 0.188 0.000 1.074 72 T CB 1.659 70.600 68.868 0.121 0.000 0.984 72 T HN 0.133 nan 8.240 nan 0.000 0.495 73 P HA 0.343 nan 4.420 nan 0.000 0.275 73 P C -0.753 176.710 177.300 0.271 0.000 1.276 73 P CA -0.083 63.031 63.100 0.024 0.000 0.782 73 P CB 0.234 31.719 31.700 -0.359 0.000 0.851 74 E N 1.854 122.310 120.200 0.427 0.000 2.367 74 E HA 0.318 4.668 4.350 0.001 0.000 0.273 74 E C -0.537 176.274 176.600 0.352 0.000 0.903 74 E CA -1.115 55.472 56.400 0.312 0.000 0.764 74 E CB 2.212 31.984 29.700 0.120 0.000 1.252 74 E HN 0.248 nan 8.360 nan 0.000 0.446 75 K N 0.451 120.956 120.400 0.175 0.000 2.401 75 K HA 0.158 4.478 4.320 0.001 0.000 0.278 75 K C 0.718 177.287 176.600 -0.053 0.000 1.018 75 K CA 0.893 57.124 56.287 -0.093 0.000 0.981 75 K CB 0.517 32.839 32.500 -0.297 0.000 0.933 75 K HN 0.857 nan 8.250 nan 0.000 0.477 76 G N 2.420 111.176 108.800 -0.073 0.000 2.249 76 G HA2 -0.318 3.642 3.960 0.001 0.000 0.273 76 G HA3 -0.318 3.642 3.960 0.001 0.000 0.273 76 G C 0.675 175.545 174.900 -0.050 0.000 1.036 76 G CA 0.885 45.961 45.100 -0.041 0.000 0.824 76 G HN 0.766 nan 8.290 nan 0.000 0.504 77 R N -1.609 118.781 120.500 -0.183 0.000 2.195 77 R HA 0.296 4.636 4.340 0.001 0.000 0.197 77 R C 0.247 176.241 176.300 -0.511 0.000 0.990 77 R CA 0.305 56.066 56.100 -0.565 0.000 1.048 77 R CB 0.298 29.929 30.300 -1.115 0.000 0.997 77 R HN 0.386 nan 8.270 nan 0.000 0.502 78 Y N -0.877 119.486 120.300 0.105 0.000 2.496 78 Y HA 0.421 4.972 4.550 0.001 0.000 0.331 78 Y C -0.583 175.425 175.900 0.179 0.000 1.140 78 Y CA -0.818 57.374 58.100 0.152 0.000 1.166 78 Y CB 1.391 39.950 38.460 0.166 0.000 1.249 78 Y HN 0.017 nan 8.280 nan 0.000 0.479 79 H N 0.957 120.182 119.070 0.259 0.000 2.954 79 H HA 0.563 5.120 4.556 0.001 0.000 0.361 79 H C -2.121 173.219 175.328 0.019 0.000 1.122 79 H CA -0.754 55.324 56.048 0.049 0.000 1.217 79 H CB 1.447 31.173 29.762 -0.060 0.000 1.776 79 H HN 0.562 nan 8.280 nan 0.000 0.533 80 L N 5.484 126.441 121.223 -0.444 0.000 2.319 80 L HA 0.389 4.730 4.340 0.001 0.000 0.281 80 L C -1.666 174.993 176.870 -0.353 0.000 1.005 80 L CA -0.397 54.312 54.840 -0.218 0.000 0.828 80 L CB 0.295 42.281 42.059 -0.121 0.000 1.227 80 L HN 0.624 nan 8.230 nan 0.000 0.415 81 Y N 4.795 125.066 120.300 -0.047 0.000 2.328 81 Y HA 0.635 5.186 4.550 0.001 0.000 0.337 81 Y C 0.278 176.097 175.900 -0.136 0.000 1.008 81 Y CA -0.435 57.643 58.100 -0.037 0.000 1.129 81 Y CB 1.617 40.111 38.460 0.058 0.000 1.185 81 Y HN 0.475 nan 8.280 nan 0.000 0.476 82 V N -0.509 119.351 119.914 -0.090 0.000 3.181 82 V HA 0.803 4.924 4.120 0.001 0.000 0.308 82 V C -0.803 175.022 176.094 -0.449 0.000 1.214 82 V CA -0.897 61.245 62.300 -0.263 0.000 1.053 82 V CB 1.929 33.594 31.823 -0.264 0.000 1.069 82 V HN 0.578 nan 8.190 nan 0.000 0.441 83 S N -0.188 115.170 115.700 -0.570 0.000 2.503 83 S HA 0.635 5.106 4.470 0.001 0.000 0.301 83 S C 0.020 174.439 174.600 -0.300 0.000 1.087 83 S CA -0.456 57.406 58.200 -0.564 0.000 1.042 83 S CB 1.385 63.956 63.200 -1.048 0.000 1.043 83 S HN 0.721 nan 8.310 nan 0.000 0.489 84 Y N 2.716 122.951 120.300 -0.108 0.000 2.421 84 Y HA 0.048 4.598 4.550 0.001 0.000 0.292 84 Y C 2.418 178.308 175.900 -0.015 0.000 1.136 84 Y CA 1.189 59.229 58.100 -0.099 0.000 1.255 84 Y CB -0.591 37.728 38.460 -0.235 0.000 0.991 84 Y HN 0.812 nan 8.280 nan 0.000 0.552 85 A N -1.290 121.623 122.820 0.155 0.000 1.930 85 A HA -0.099 4.221 4.320 0.001 0.000 0.215 85 A C 1.191 178.873 177.584 0.164 0.000 1.176 85 A CA 0.511 52.656 52.037 0.179 0.000 0.632 85 A CB -1.007 18.086 19.000 0.156 0.000 0.819 85 A HN 0.397 nan 8.150 nan 0.000 0.445 86 C N 2.358 121.687 119.300 0.049 0.000 2.624 86 C HA 0.353 4.814 4.460 0.001 0.000 0.397 86 C C -0.530 174.544 174.990 0.141 0.000 1.331 86 C CA -1.236 57.878 59.018 0.159 0.000 1.716 86 C CB 0.321 28.132 27.740 0.119 0.000 2.452 86 C HN 0.450 nan 8.230 nan 0.000 0.586 87 P HA -0.061 nan 4.420 nan 0.000 0.223 87 P C 0.978 178.249 177.300 -0.047 0.000 1.151 87 P CA 1.506 64.602 63.100 -0.006 0.000 0.787 87 P CB 0.032 31.679 31.700 -0.088 0.000 0.788 88 W N 1.333 122.759 121.300 0.210 0.000 2.380 88 W HA 0.061 4.722 4.660 0.001 0.000 0.317 88 W C 2.857 179.413 176.519 0.062 0.000 1.196 88 W CA 0.776 58.205 57.345 0.139 0.000 1.307 88 W CB -1.629 27.912 29.460 0.134 0.000 1.157 88 W HN -0.119 nan 8.180 nan 0.000 0.483 89 A N 0.272 123.243 122.820 0.252 0.000 1.948 89 A HA -0.219 4.102 4.320 0.001 0.000 0.220 89 A C 1.843 179.449 177.584 0.036 0.000 1.177 89 A CA 2.474 54.557 52.037 0.077 0.000 0.636 89 A CB -1.366 17.614 19.000 -0.034 0.000 0.815 89 A HN 0.291 nan 8.150 nan 0.000 0.449 90 T N -0.549 114.042 114.554 0.062 0.000 2.915 90 T HA -0.097 4.253 4.350 0.001 0.000 0.269 90 T C 1.936 176.670 174.700 0.057 0.000 1.071 90 T CA 1.302 63.438 62.100 0.062 0.000 1.132 90 T CB -0.224 68.708 68.868 0.107 0.000 0.878 90 T HN 0.552 nan 8.240 nan 0.000 0.479 91 R N 1.024 121.572 120.500 0.080 0.000 2.096 91 R HA -0.127 4.213 4.340 0.001 0.000 0.240 91 R C 2.950 179.250 176.300 -0.000 0.000 1.139 91 R CA 2.002 58.138 56.100 0.060 0.000 0.952 91 R CB -0.848 29.508 30.300 0.094 0.000 0.854 91 R HN 0.542 nan 8.270 nan 0.000 0.436 92 T N -0.841 113.703 114.554 -0.017 0.000 2.904 92 T HA -0.009 4.342 4.350 0.001 0.000 0.267 92 T C 1.944 176.688 174.700 0.074 0.000 1.059 92 T CA 0.765 62.843 62.100 -0.036 0.000 1.137 92 T CB -0.192 68.602 68.868 -0.124 0.000 0.879 92 T HN 0.113 nan 8.240 nan 0.000 0.467 93 L N 0.016 121.242 121.223 0.006 0.000 2.056 93 L HA 0.119 4.460 4.340 0.001 0.000 0.207 93 L C 2.757 179.581 176.870 -0.077 0.000 1.078 93 L CA 1.089 55.913 54.840 -0.025 0.000 0.749 93 L CB -0.527 41.513 42.059 -0.032 0.000 0.901 93 L HN 0.236 nan 8.230 nan 0.000 0.433 94 I N -0.820 119.672 120.570 -0.129 0.000 2.179 94 I HA -0.248 3.922 4.170 0.001 0.000 0.242 94 I C 2.435 178.397 176.117 -0.257 0.000 1.088 94 I CA 1.077 62.190 61.300 -0.311 0.000 1.357 94 I CB -0.257 37.447 38.000 -0.493 0.000 1.051 94 I HN 0.000 nan 8.210 nan 0.000 0.409 95 V N 0.926 120.772 119.914 -0.112 0.000 2.427 95 V HA -0.258 3.862 4.120 0.001 0.000 0.248 95 V C 2.616 178.714 176.094 0.007 0.000 1.051 95 V CA 1.884 64.174 62.300 -0.017 0.000 1.048 95 V CB -0.826 31.052 31.823 0.092 0.000 0.666 95 V HN 0.433 nan 8.190 nan 0.000 0.456 96 R N 0.415 120.943 120.500 0.047 0.000 2.103 96 R HA -0.200 4.141 4.340 0.001 0.000 0.242 96 R C 2.311 178.498 176.300 -0.188 0.000 1.142 96 R CA 1.734 57.739 56.100 -0.157 0.000 0.960 96 R CB -0.164 30.066 30.300 -0.118 0.000 0.858 96 R HN 0.410 nan 8.270 nan 0.000 0.439 97 K N 0.285 120.595 120.400 -0.148 0.000 2.116 97 K HA -0.054 4.267 4.320 0.001 0.000 0.203 97 K C 2.181 178.699 176.600 -0.138 0.000 1.052 97 K CA 0.971 57.170 56.287 -0.145 0.000 0.952 97 K CB -0.076 32.335 32.500 -0.149 0.000 0.729 97 K HN 0.268 nan 8.250 nan 0.000 0.446 98 L N 1.036 122.170 121.223 -0.149 0.000 2.131 98 L HA -0.149 4.191 4.340 0.001 0.000 0.210 98 L C 1.948 178.768 176.870 -0.083 0.000 1.092 98 L CA 1.089 55.859 54.840 -0.115 0.000 0.759 98 L CB -0.101 41.883 42.059 -0.126 0.000 0.903 98 L HN 0.008 nan 8.230 nan 0.000 0.435 99 K N 0.126 120.465 120.400 -0.103 0.000 2.404 99 K HA 0.169 4.489 4.320 0.001 0.000 0.194 99 K C 0.929 177.440 176.600 -0.149 0.000 1.023 99 K CA 0.624 56.844 56.287 -0.110 0.000 1.094 99 K CB 0.229 32.659 32.500 -0.117 0.000 0.841 99 K HN 0.281 nan 8.250 nan 0.000 0.523 100 G N 2.233 110.951 108.800 -0.136 0.000 2.338 100 G HA2 -0.247 3.713 3.960 0.001 0.000 0.296 100 G HA3 -0.247 3.713 3.960 0.001 0.000 0.296 100 G C 0.428 175.249 174.900 -0.131 0.000 1.040 100 G CA 0.164 45.198 45.100 -0.111 0.000 1.004 100 G HN 0.352 nan 8.290 nan 0.000 0.509 101 L N -0.822 120.255 121.223 -0.243 0.000 2.611 101 L HA 0.185 4.526 4.340 0.001 0.000 0.229 101 L C 2.216 178.998 176.870 -0.145 0.000 1.137 101 L CA 0.278 54.917 54.840 -0.335 0.000 0.901 101 L CB 0.022 41.626 42.059 -0.758 0.000 1.098 101 L HN 0.271 nan 8.230 nan 0.000 0.456 102 E N 0.446 120.584 120.200 -0.104 0.000 2.130 102 E HA -0.241 4.109 4.350 0.001 0.000 0.196 102 E C 1.347 177.895 176.600 -0.086 0.000 0.998 102 E CA 1.543 57.882 56.400 -0.102 0.000 0.806 102 E CB -0.082 29.564 29.700 -0.090 0.000 0.738 102 E HN 0.408 nan 8.360 nan 0.000 0.459 103 D N -0.848 119.507 120.400 -0.076 0.000 2.347 103 D HA -0.057 4.583 4.640 0.001 0.000 0.215 103 D C 1.132 177.182 176.300 -0.416 0.000 0.976 103 D CA 0.661 54.496 54.000 -0.275 0.000 0.884 103 D CB -0.022 40.532 40.800 -0.411 0.000 0.915 103 D HN 0.286 nan 8.370 nan 0.000 0.526 104 F N -0.012 119.813 119.950 -0.209 0.000 2.656 104 F HA 0.291 4.819 4.527 0.001 0.000 0.291 104 F C 1.021 176.728 175.800 -0.154 0.000 1.122 104 F CA 0.025 57.912 58.000 -0.188 0.000 1.427 104 F CB 0.675 39.438 39.000 -0.395 0.000 1.125 104 F HN -0.256 nan 8.300 nan 0.000 0.583 105 I N 0.210 120.754 120.570 -0.043 0.000 2.468 105 I HA 0.385 4.555 4.170 0.001 0.000 0.284 105 I C 0.402 176.443 176.117 -0.126 0.000 1.038 105 I CA -0.706 60.547 61.300 -0.079 0.000 1.083 105 I CB 1.306 39.163 38.000 -0.238 0.000 1.223 105 I HN -0.032 nan 8.210 nan 0.000 0.443 106 G N 4.893 113.637 108.800 -0.094 0.000 2.572 106 G HA2 0.559 4.519 3.960 0.001 0.000 0.261 106 G HA3 0.559 4.519 3.960 0.001 0.000 0.261 106 G C -0.647 173.848 174.900 -0.675 0.000 1.197 106 G CA -0.210 44.766 45.100 -0.206 0.000 0.870 106 G HN 0.337 nan 8.290 nan 0.000 0.548 107 V N 0.061 119.632 119.914 -0.571 0.000 2.638 107 V HA 0.534 4.654 4.120 0.001 0.000 0.306 107 V C -0.231 175.645 176.094 -0.364 0.000 1.052 107 V CA -0.657 61.305 62.300 -0.563 0.000 0.885 107 V CB 2.229 33.866 31.823 -0.309 0.000 0.999 107 V HN 0.824 nan 8.190 nan 0.000 0.424 108 T N 3.781 118.140 114.554 -0.325 0.000 2.812 108 T HA 0.537 4.888 4.350 0.001 0.000 0.282 108 T C -0.466 174.216 174.700 -0.030 0.000 0.990 108 T CA -0.397 61.682 62.100 -0.035 0.000 0.960 108 T CB 1.638 70.588 68.868 0.136 0.000 0.948 108 T HN 0.334 nan 8.240 nan 0.000 0.438 109 V N 4.891 124.772 119.914 -0.055 0.000 2.383 109 V HA 0.362 4.482 4.120 0.001 0.000 0.275 109 V C 0.749 176.826 176.094 -0.029 0.000 1.036 109 V CA -0.748 61.449 62.300 -0.172 0.000 0.889 109 V CB 1.097 32.720 31.823 -0.334 0.000 0.985 109 V HN 0.820 nan 8.190 nan 0.000 0.459 110 V N 2.817 122.636 119.914 -0.159 0.000 3.264 110 V HA 0.518 4.638 4.120 0.001 0.000 0.304 110 V C 0.743 176.795 176.094 -0.070 0.000 1.086 110 V CA -0.333 61.832 62.300 -0.225 0.000 1.090 110 V CB 1.422 32.962 31.823 -0.473 0.000 1.112 110 V HN 0.823 nan 8.190 nan 0.000 0.472 111 S N 2.324 117.987 115.700 -0.063 0.000 2.562 111 S HA 0.270 4.741 4.470 0.001 0.000 0.281 111 S C -0.996 173.539 174.600 -0.109 0.000 1.333 111 S CA -0.450 57.680 58.200 -0.116 0.000 1.052 111 S CB 0.719 63.853 63.200 -0.110 0.000 0.884 111 S HN 0.864 nan 8.310 nan 0.000 0.506 112 P HA 0.003 nan 4.420 nan 0.000 0.233 112 P C 0.148 177.432 177.300 -0.027 0.000 1.167 112 P CA 0.631 63.641 63.100 -0.151 0.000 0.770 112 P CB 0.187 31.559 31.700 -0.547 0.000 0.837 116 S N -1.081 114.634 115.700 0.026 0.000 2.447 116 S HA -0.055 4.415 4.470 0.001 0.000 0.233 116 S C 1.273 175.836 174.600 -0.061 0.000 1.006 116 S CA 1.717 59.908 58.200 -0.014 0.000 0.957 116 S CB -0.290 62.903 63.200 -0.012 0.000 0.773 116 S HN 0.503 nan 8.310 nan 0.000 0.507 117 N N 1.221 119.834 118.700 -0.145 0.000 2.322 117 N HA 0.423 5.164 4.740 0.001 0.000 0.194 117 N C 0.761 176.087 175.510 -0.307 0.000 1.126 117 N CA 0.158 53.008 53.050 -0.332 0.000 0.845 117 N CB 0.495 38.558 38.487 -0.707 0.000 0.976 117 N HN 0.627 nan 8.380 nan 0.000 0.475 118 G N 0.952 109.680 108.800 -0.120 0.000 2.615 118 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 118 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 118 G C -1.152 173.765 174.900 0.029 0.000 1.339 118 G CA -0.854 44.211 45.100 -0.058 0.000 0.884 118 G HN 0.286 nan 8.290 nan 0.000 0.559 119 W N 1.510 122.869 121.300 0.099 0.000 2.397 119 W HA 0.462 5.122 4.660 0.001 0.000 0.327 119 W C -1.708 174.802 176.519 -0.016 0.000 1.421 119 W CA -0.579 56.767 57.345 0.002 0.000 1.288 119 W CB 0.423 29.819 29.460 -0.106 0.000 1.312 119 W HN 0.462 nan 8.180 nan 0.000 0.559 120 P HA 0.317 nan 4.420 nan 0.000 0.287 120 P C -0.859 176.275 177.300 -0.276 0.000 1.270 120 P CA -0.693 62.379 63.100 -0.046 0.000 0.844 120 P CB 0.891 32.612 31.700 0.034 0.000 1.068 121 F N 0.166 120.050 119.950 -0.110 0.000 2.370 121 F HA 0.414 4.941 4.527 0.001 0.000 0.324 121 F C 1.916 177.694 175.800 -0.037 0.000 1.116 121 F CA -0.217 57.753 58.000 -0.049 0.000 1.123 121 F CB 0.257 39.217 39.000 -0.066 0.000 1.238 121 F HN 0.343 nan 8.300 nan 0.000 0.536 122 A N 1.627 124.569 122.820 0.202 0.000 2.131 122 A HA -0.217 4.103 4.320 0.001 0.000 0.220 122 A C 1.956 179.594 177.584 0.090 0.000 1.158 122 A CA 1.829 53.944 52.037 0.129 0.000 0.665 122 A CB -0.977 18.107 19.000 0.141 0.000 0.795 122 A HN 0.809 nan 8.150 nan 0.000 0.460 123 N N -0.115 118.635 118.700 0.083 0.000 2.409 123 N HA -0.059 4.682 4.740 0.001 0.000 0.179 123 N C 1.352 176.880 175.510 0.029 0.000 1.032 123 N CA 1.493 54.570 53.050 0.044 0.000 0.898 123 N CB -0.502 37.998 38.487 0.023 0.000 0.971 123 N HN 0.264 nan 8.380 nan 0.000 0.441 124 V N 0.362 120.285 119.914 0.015 0.000 2.379 124 V HA -0.055 4.066 4.120 0.001 0.000 0.243 124 V C 0.084 176.195 176.094 0.028 0.000 1.035 124 V CA 1.489 63.786 62.300 -0.005 0.000 1.035 124 V CB -0.472 31.280 31.823 -0.119 0.000 0.673 124 V HN 0.269 nan 8.190 nan 0.000 0.457 125 D N 0.105 120.522 120.400 0.029 0.000 2.375 125 D HA 0.325 4.966 4.640 0.001 0.000 0.259 125 D C -2.935 173.406 176.300 0.069 0.000 1.235 125 D CA -1.999 52.023 54.000 0.037 0.000 0.924 125 D CB 1.700 42.500 40.800 0.001 0.000 1.143 125 D HN 0.157 nan 8.370 nan 0.000 0.529 126 P HA 0.316 nan 4.420 nan 0.000 0.271 126 P C -1.163 176.233 177.300 0.159 0.000 1.216 126 P CA -0.191 62.967 63.100 0.098 0.000 0.771 126 P CB 0.332 32.065 31.700 0.055 0.000 0.864 127 F N 3.431 123.372 119.950 -0.016 0.000 2.672 127 F HA 0.385 4.913 4.527 0.001 0.000 0.311 127 F C -2.705 173.116 175.800 0.036 0.000 1.113 127 F CA -2.369 55.608 58.000 -0.038 0.000 0.996 127 F CB 1.655 40.578 39.000 -0.129 0.000 1.286 127 F HN 0.192 nan 8.300 nan 0.000 0.441 128 P HA 0.324 nan 4.420 nan 0.000 0.263 128 P C -0.179 177.311 177.300 0.315 0.000 1.195 128 P CA 1.637 64.711 63.100 -0.044 0.000 0.762 128 P CB 0.840 32.420 31.700 -0.201 0.000 0.799 129 A N 2.096 125.073 122.820 0.262 0.000 3.201 129 A HA -0.041 4.280 4.320 0.001 0.000 0.260 129 A C 0.744 178.564 177.584 0.394 0.000 1.222 129 A CA 0.726 52.948 52.037 0.308 0.000 1.124 129 A CB -2.232 16.924 19.000 0.260 0.000 1.155 129 A HN 0.740 nan 8.150 nan 0.000 0.924 130 A N 0.045 123.100 122.820 0.390 0.000 2.304 130 A HA 0.615 4.935 4.320 0.001 0.000 0.301 130 A C -0.109 177.591 177.584 0.193 0.000 1.132 130 A CA -0.019 52.199 52.037 0.301 0.000 0.819 130 A CB 0.375 19.539 19.000 0.274 0.000 1.094 130 A HN 0.403 nan 8.150 nan 0.000 0.492 131 D N 0.598 121.104 120.400 0.176 0.000 2.269 131 D HA 0.472 5.113 4.640 0.001 0.000 0.244 131 D C -0.162 176.269 176.300 0.219 0.000 0.992 131 D CA -0.131 53.965 54.000 0.160 0.000 0.894 131 D CB 1.785 42.663 40.800 0.131 0.000 1.248 131 D HN 0.370 nan 8.370 nan 0.000 0.468 132 S N 0.146 115.922 115.700 0.127 0.000 2.603 132 S HA 0.076 4.547 4.470 0.001 0.000 0.268 132 S C -0.171 174.403 174.600 -0.044 0.000 1.317 132 S CA -0.449 57.792 58.200 0.068 0.000 1.012 132 S CB 0.786 63.987 63.200 0.001 0.000 0.926 132 S HN 0.391 nan 8.310 nan 0.000 0.539 133 D N 1.621 121.828 120.400 -0.322 0.000 2.336 133 D HA 0.259 4.899 4.640 0.001 0.000 0.249 133 D C -1.456 174.671 176.300 -0.289 0.000 1.213 133 D CA -1.949 51.761 54.000 -0.483 0.000 0.870 133 D CB 1.054 41.246 40.800 -1.013 0.000 1.076 133 D HN 0.103 nan 8.370 nan 0.000 0.483 134 P HA 0.025 nan 4.420 nan 0.000 0.240 134 P C 1.115 178.283 177.300 -0.219 0.000 1.190 134 P CA 0.435 63.419 63.100 -0.193 0.000 0.781 134 P CB 0.544 32.145 31.700 -0.165 0.000 0.931 135 L N -0.788 120.262 121.223 -0.287 0.000 2.265 135 L HA 0.195 4.535 4.340 0.001 0.000 0.195 135 L C 1.733 178.473 176.870 -0.216 0.000 1.083 135 L CA 0.857 55.539 54.840 -0.264 0.000 0.798 135 L CB -0.533 41.300 42.059 -0.377 0.000 0.989 135 L HN -0.088 nan 8.230 nan 0.000 0.472 136 N N 0.014 118.535 118.700 -0.299 0.000 2.187 136 N HA -0.014 4.727 4.740 0.001 0.000 0.212 136 N C -0.046 175.320 175.510 -0.240 0.000 1.152 136 N CA 0.020 52.913 53.050 -0.261 0.000 0.872 136 N CB 0.507 38.758 38.487 -0.395 0.000 1.025 136 N HN 0.156 nan 8.380 nan 0.000 0.514 137 N N 1.471 120.013 118.700 -0.263 0.000 2.696 137 N HA -0.205 4.535 4.740 0.001 0.000 0.249 137 N C -0.333 175.018 175.510 -0.264 0.000 1.090 137 N CA 0.569 53.475 53.050 -0.240 0.000 0.716 137 N CB -1.094 37.307 38.487 -0.143 0.000 1.020 137 N HN 0.401 nan 8.380 nan 0.000 0.548 138 A N -0.354 122.228 122.820 -0.397 0.000 2.498 138 A HA 0.128 4.448 4.320 0.001 0.000 0.239 138 A C 1.290 178.763 177.584 -0.185 0.000 1.068 138 A CA 0.260 52.116 52.037 -0.301 0.000 0.766 138 A CB 0.355 19.145 19.000 -0.350 0.000 1.003 138 A HN 0.383 nan 8.150 nan 0.000 0.497 139 Q N 0.500 120.306 119.800 0.011 0.000 2.259 139 Q HA 0.074 4.414 4.340 0.001 0.000 0.201 139 Q C -0.069 175.903 176.000 -0.046 0.000 0.938 139 Q CA 1.427 57.230 55.803 0.000 0.000 0.872 139 Q CB 0.012 28.737 28.738 -0.022 0.000 0.971 139 Q HN 0.901 nan 8.270 nan 0.000 0.494 140 H N -1.799 117.435 119.070 0.273 0.000 2.865 140 H HA 0.266 4.823 4.556 0.001 0.000 0.372 140 H C 1.025 176.489 175.328 0.227 0.000 1.173 140 H CA -0.613 55.547 56.048 0.187 0.000 1.147 140 H CB 1.931 31.725 29.762 0.053 0.000 1.805 140 H HN -0.295 nan 8.280 nan 0.000 0.553 141 V N 1.552 121.613 119.914 0.244 0.000 2.370 141 V HA -0.341 3.779 4.120 0.001 0.000 0.252 141 V C 2.240 178.484 176.094 0.249 0.000 1.068 141 V CA 2.499 64.944 62.300 0.241 0.000 1.061 141 V CB -0.632 31.359 31.823 0.280 0.000 0.656 141 V HN 0.783 nan 8.190 nan 0.000 0.455 142 K N 0.079 120.508 120.400 0.048 0.000 2.103 142 K HA -0.253 4.067 4.320 0.001 0.000 0.207 142 K C 1.568 178.109 176.600 -0.099 0.000 1.048 142 K CA 2.085 58.139 56.287 -0.388 0.000 0.930 142 K CB -0.592 31.152 32.500 -1.259 0.000 0.716 142 K HN 0.394 nan 8.250 nan 0.000 0.444 143 D N 1.607 122.003 120.400 -0.007 0.000 2.123 143 D HA -0.153 4.488 4.640 0.001 0.000 0.196 143 D C 2.114 178.423 176.300 0.015 0.000 0.992 143 D CA 1.241 55.249 54.000 0.013 0.000 0.833 143 D CB -0.285 40.521 40.800 0.009 0.000 0.954 143 D HN 0.269 nan 8.370 nan 0.000 0.455 144 L N -0.371 120.831 121.223 -0.035 0.000 1.970 144 L HA -0.225 4.116 4.340 0.001 0.000 0.212 144 L C 2.564 179.442 176.870 0.013 0.000 1.071 144 L CA 1.300 56.057 54.840 -0.138 0.000 0.751 144 L CB -0.820 41.008 42.059 -0.384 0.000 0.889 144 L HN 0.027 nan 8.230 nan 0.000 0.432 145 Y N 0.202 120.518 120.300 0.027 0.000 2.081 145 Y HA -0.277 4.274 4.550 0.001 0.000 0.280 145 Y C 2.530 178.524 175.900 0.155 0.000 1.163 145 Y CA 1.523 59.650 58.100 0.045 0.000 1.135 145 Y CB -0.502 38.085 38.460 0.211 0.000 0.970 145 Y HN 0.048 nan 8.280 nan 0.000 0.498 146 L N -0.019 121.404 121.223 0.334 0.000 2.141 146 L HA -0.226 4.114 4.340 0.001 0.000 0.209 146 L C 2.455 179.442 176.870 0.195 0.000 1.094 146 L CA 1.474 56.475 54.840 0.268 0.000 0.763 146 L CB -0.513 41.652 42.059 0.176 0.000 0.908 146 L HN 0.198 nan 8.230 nan 0.000 0.437 147 K N 0.535 121.030 120.400 0.159 0.000 2.103 147 K HA -0.173 4.147 4.320 0.001 0.000 0.207 147 K C 1.847 178.545 176.600 0.163 0.000 1.048 147 K CA 1.932 58.308 56.287 0.147 0.000 0.930 147 K CB 0.075 32.665 32.500 0.150 0.000 0.716 147 K HN 0.332 nan 8.250 nan 0.000 0.444 148 V N -2.249 117.770 119.914 0.176 0.000 3.307 148 V HA 0.227 4.348 4.120 0.001 0.000 0.253 148 V C 0.477 176.686 176.094 0.192 0.000 1.149 148 V CA 0.348 62.736 62.300 0.148 0.000 1.112 148 V CB -0.087 31.777 31.823 0.068 0.000 0.777 148 V HN 0.157 nan 8.190 nan 0.000 0.464 149 K N 0.966 121.513 120.400 0.245 0.000 2.865 149 K HA 0.469 4.790 4.320 0.001 0.000 0.215 149 K C -2.535 174.244 176.600 0.298 0.000 1.120 149 K CA -1.314 55.144 56.287 0.284 0.000 1.037 149 K CB 1.961 34.695 32.500 0.390 0.000 1.233 149 K HN 0.097 nan 8.250 nan 0.000 0.577 150 P HA -0.130 nan 4.420 nan 0.000 0.231 150 P C 0.096 177.518 177.300 0.203 0.000 1.158 150 P CA 0.956 64.175 63.100 0.199 0.000 0.763 150 P CB 0.179 31.962 31.700 0.140 0.000 0.805 151 D N -2.491 118.036 120.400 0.212 0.000 2.431 151 D HA -0.066 4.575 4.640 0.001 0.000 0.213 151 D C 0.084 176.505 176.300 0.202 0.000 1.130 151 D CA -0.759 53.344 54.000 0.171 0.000 0.834 151 D CB -0.792 40.078 40.800 0.116 0.000 0.985 151 D HN 0.087 nan 8.370 nan 0.000 0.504 152 Y N 2.952 123.354 120.300 0.171 0.000 2.721 152 Y HA 0.085 4.635 4.550 0.001 0.000 0.329 152 Y C 0.787 176.732 175.900 0.075 0.000 1.211 152 Y CA 0.219 58.420 58.100 0.167 0.000 1.512 152 Y CB 0.770 39.430 38.460 0.334 0.000 1.249 152 Y HN -0.063 nan 8.280 nan 0.000 0.549 153 D N 2.724 122.769 120.400 -0.592 0.000 2.395 153 D HA 0.198 4.839 4.640 0.001 0.000 0.213 153 D C 0.728 176.576 176.300 -0.753 0.000 1.110 153 D CA 0.298 53.984 54.000 -0.523 0.000 0.835 153 D CB -0.173 40.472 40.800 -0.259 0.000 0.965 153 D HN 0.621 nan 8.370 nan 0.000 0.505 154 G N -0.043 107.908 108.800 -1.415 0.000 2.702 154 G HA2 0.448 4.409 3.960 0.001 0.000 0.254 154 G HA3 0.448 4.409 3.960 0.001 0.000 0.254 154 G C -0.037 174.348 174.900 -0.858 0.000 1.380 154 G CA -0.898 43.655 45.100 -0.910 0.000 1.042 154 G HN -0.035 nan 8.290 nan 0.000 0.557 155 R N -0.578 119.651 120.500 -0.450 0.000 2.490 155 R HA 0.197 4.537 4.340 0.001 0.000 0.278 155 R C -1.001 175.039 176.300 -0.434 0.000 1.069 155 R CA -0.478 55.369 56.100 -0.422 0.000 1.080 155 R CB 0.478 30.698 30.300 -0.135 0.000 1.030 155 R HN 0.310 nan 8.270 nan 0.000 0.491 156 F N 1.455 121.341 119.950 -0.107 0.000 2.640 156 F HA 0.083 4.610 4.527 0.001 0.000 0.354 156 F C 1.180 177.011 175.800 0.052 0.000 1.213 156 F CA -0.388 57.427 58.000 -0.307 0.000 1.314 156 F CB -0.725 38.241 39.000 -0.056 0.000 1.679 156 F HN 0.369 nan 8.300 nan 0.000 0.622 157 T N -1.458 113.223 114.554 0.213 0.000 2.847 157 T HA 0.723 5.074 4.350 0.001 0.000 0.279 157 T C 0.081 175.035 174.700 0.423 0.000 0.984 157 T CA -0.799 61.536 62.100 0.393 0.000 0.988 157 T CB 1.845 70.869 68.868 0.259 0.000 1.040 157 T HN 0.175 nan 8.240 nan 0.000 0.528 158 V N -2.056 118.030 119.914 0.286 0.000 2.881 158 V HA 0.799 4.919 4.120 0.001 0.000 0.316 158 V C -2.710 173.463 176.094 0.130 0.000 1.070 158 V CA -2.864 59.488 62.300 0.087 0.000 0.976 158 V CB 1.138 32.804 31.823 -0.262 0.000 1.038 158 V HN 0.899 nan 8.190 nan 0.000 0.446 159 P HA 0.377 nan 4.420 nan 0.000 0.277 159 P C -0.927 176.406 177.300 0.056 0.000 1.240 159 P CA -0.251 62.867 63.100 0.030 0.000 0.798 159 P CB 1.542 33.238 31.700 -0.007 0.000 0.979 160 V N 3.362 123.324 119.914 0.080 0.000 2.407 160 V HA 0.189 4.310 4.120 0.001 0.000 0.291 160 V C 0.065 176.243 176.094 0.141 0.000 1.018 160 V CA -0.719 61.618 62.300 0.062 0.000 0.842 160 V CB 1.356 33.194 31.823 0.026 0.000 0.996 160 V HN 0.402 nan 8.190 nan 0.000 0.426 161 L N 6.253 127.499 121.223 0.039 0.000 2.261 161 L HA 0.469 4.810 4.340 0.001 0.000 0.289 161 L C -0.684 176.267 176.870 0.135 0.000 1.059 161 L CA 0.149 55.031 54.840 0.070 0.000 0.816 161 L CB 0.474 42.486 42.059 -0.077 0.000 1.191 161 L HN 0.752 nan 8.230 nan 0.000 0.431 162 W N 5.467 126.824 121.300 0.095 0.000 2.551 162 W HA 0.294 4.955 4.660 0.001 0.000 0.330 162 W C -0.942 175.707 176.519 0.218 0.000 1.063 162 W CA -0.658 56.764 57.345 0.128 0.000 1.222 162 W CB 1.804 31.426 29.460 0.271 0.000 1.349 162 W HN 0.548 nan 8.180 nan 0.000 0.536 163 D N 4.361 124.583 120.400 -0.297 0.000 2.396 163 D HA 0.141 4.781 4.640 0.001 0.000 0.225 163 D C 0.977 177.178 176.300 -0.165 0.000 1.121 163 D CA 0.067 54.016 54.000 -0.084 0.000 0.853 163 D CB 1.205 42.044 40.800 0.066 0.000 1.043 163 D HN 0.321 nan 8.370 nan 0.000 0.500 164 K N 1.944 122.415 120.400 0.119 0.000 2.280 164 K HA -0.134 4.186 4.320 0.001 0.000 0.202 164 K C 1.173 177.923 176.600 0.251 0.000 1.047 164 K CA 0.930 57.379 56.287 0.270 0.000 0.942 164 K CB 0.125 32.755 32.500 0.216 0.000 0.739 164 K HN 0.652 nan 8.250 nan 0.000 0.457 165 H N -0.869 118.191 119.070 -0.017 0.000 2.355 165 H HA -0.025 4.531 4.556 0.001 0.000 0.303 165 H C 2.049 177.373 175.328 -0.006 0.000 1.061 165 H CA 1.487 57.526 56.048 -0.015 0.000 1.368 165 H CB 0.420 30.160 29.762 -0.036 0.000 1.412 165 H HN 0.252 nan 8.280 nan 0.000 0.523 166 T N -2.328 112.300 114.554 0.123 0.000 3.081 166 T HA 0.177 4.528 4.350 0.001 0.000 0.250 166 T C 1.557 176.238 174.700 -0.033 0.000 1.100 166 T CA 0.415 62.546 62.100 0.052 0.000 1.038 166 T CB 0.182 69.107 68.868 0.094 0.000 0.962 166 T HN 0.507 nan 8.240 nan 0.000 0.516 167 G N 2.164 110.904 108.800 -0.100 0.000 2.323 167 G HA2 -0.180 3.780 3.960 0.001 0.000 0.292 167 G HA3 -0.180 3.780 3.960 0.001 0.000 0.292 167 G C 0.146 174.722 174.900 -0.539 0.000 1.040 167 G CA 0.604 45.618 45.100 -0.144 0.000 0.942 167 G HN 1.210 nan 8.290 nan 0.000 0.506 168 T N -2.796 111.216 114.554 -0.903 0.000 2.864 168 T HA 0.747 5.098 4.350 0.001 0.000 0.289 168 T C 0.082 174.155 174.700 -1.045 0.000 1.082 168 T CA -1.111 60.530 62.100 -0.766 0.000 1.009 168 T CB 2.032 70.778 68.868 -0.204 0.000 1.234 168 T HN 0.519 nan 8.240 nan 0.000 0.526 169 I N 2.567 122.756 120.570 -0.635 0.000 2.312 169 I HA 0.200 4.370 4.170 0.001 0.000 0.291 169 I C 1.436 177.332 176.117 -0.369 0.000 1.031 169 I CA -0.723 60.256 61.300 -0.536 0.000 1.293 169 I CB 1.485 38.932 38.000 -0.922 0.000 1.403 169 I HN 0.524 nan 8.210 nan 0.000 0.484 170 V N 5.365 125.025 119.914 -0.423 0.000 2.244 170 V HA -0.119 4.001 4.120 0.001 0.000 0.244 170 V C 0.852 176.755 176.094 -0.319 0.000 1.042 170 V CA 1.460 63.404 62.300 -0.594 0.000 1.006 170 V CB -0.472 30.938 31.823 -0.688 0.000 0.641 170 V HN 0.871 nan 8.190 nan 0.000 0.446 171 N N 0.309 118.863 118.700 -0.243 0.000 2.431 171 N HA 0.118 4.858 4.740 0.001 0.000 0.275 171 N C -1.293 174.141 175.510 -0.127 0.000 1.091 171 N CA -0.185 52.760 53.050 -0.176 0.000 0.922 171 N CB 1.750 40.032 38.487 -0.342 0.000 1.666 171 N HN 0.368 nan 8.380 nan 0.000 0.484 172 N N 1.371 120.060 118.700 -0.019 0.000 2.351 172 N HA 0.098 4.838 4.740 0.001 0.000 0.254 172 N C -0.853 174.659 175.510 0.003 0.000 1.241 172 N CA -0.217 52.843 53.050 0.017 0.000 0.883 172 N CB 0.466 39.029 38.487 0.126 0.000 1.202 172 N HN 0.465 nan 8.380 nan 0.000 0.512 173 E N 0.497 120.645 120.200 -0.087 0.000 2.145 173 E HA 0.329 4.679 4.350 0.001 0.000 0.262 173 E C 0.685 177.187 176.600 -0.164 0.000 0.883 173 E CA -0.615 55.716 56.400 -0.114 0.000 0.748 173 E CB 1.328 30.954 29.700 -0.123 0.000 1.140 173 E HN 0.144 nan 8.360 nan 0.000 0.417 174 S N 2.447 118.092 115.700 -0.092 0.000 2.399 174 S HA -0.209 4.261 4.470 0.001 0.000 0.231 174 S C 1.682 176.209 174.600 -0.122 0.000 1.022 174 S CA 1.363 59.521 58.200 -0.070 0.000 0.983 174 S CB -0.512 62.761 63.200 0.123 0.000 0.803 174 S HN 0.485 nan 8.310 nan 0.000 0.480 175 S N 1.634 117.272 115.700 -0.104 0.000 2.428 175 S HA -0.004 4.466 4.470 0.001 0.000 0.230 175 S C 1.683 176.158 174.600 -0.210 0.000 1.014 175 S CA 0.787 58.917 58.200 -0.118 0.000 0.957 175 S CB -0.442 62.696 63.200 -0.104 0.000 0.784 175 S HN 0.709 nan 8.310 nan 0.000 0.499 176 E N 1.102 121.118 120.200 -0.307 0.000 2.102 176 E HA 0.145 4.495 4.350 0.001 0.000 0.190 176 E C 1.982 178.143 176.600 -0.732 0.000 0.971 176 E CA 0.733 56.793 56.400 -0.566 0.000 0.821 176 E CB -0.282 29.019 29.700 -0.665 0.000 0.777 176 E HN 0.486 nan 8.360 nan 0.000 0.460 177 I N 2.021 122.216 120.570 -0.625 0.000 2.118 177 I HA -0.310 3.860 4.170 0.001 0.000 0.241 177 I C 2.740 178.339 176.117 -0.863 0.000 1.070 177 I CA 1.407 62.236 61.300 -0.784 0.000 1.327 177 I CB -0.553 36.991 38.000 -0.759 0.000 1.034 177 I HN 0.204 nan 8.210 nan 0.000 0.405 178 I N -0.740 119.495 120.570 -0.558 0.000 2.394 178 I HA -0.148 4.022 4.170 0.001 0.000 0.251 178 I C 1.937 177.975 176.117 -0.131 0.000 1.136 178 I CA 0.599 61.711 61.300 -0.314 0.000 1.425 178 I CB -0.321 37.587 38.000 -0.153 0.000 1.079 178 I HN 0.071 nan 8.210 nan 0.000 0.425 182 N N 0.662 119.518 118.700 0.261 0.000 2.331 182 N HA -0.082 4.658 4.740 0.001 0.000 0.180 182 N C 1.503 177.108 175.510 0.159 0.000 1.019 182 N CA 2.340 55.495 53.050 0.176 0.000 0.881 182 N CB 0.251 38.838 38.487 0.166 0.000 0.972 182 N HN 0.449 nan 8.380 nan 0.000 0.435 183 T N -5.350 109.313 114.554 0.182 0.000 3.048 183 T HA 0.378 4.728 4.350 0.001 0.000 0.254 183 T C 1.699 176.471 174.700 0.120 0.000 0.942 183 T CA 0.254 62.439 62.100 0.141 0.000 0.931 183 T CB -0.640 68.308 68.868 0.132 0.000 1.220 183 T HN 0.038 nan 8.240 nan 0.000 0.503 184 A N 0.629 123.512 122.820 0.104 0.000 2.131 184 A HA 0.259 4.580 4.320 0.001 0.000 0.220 184 A C 1.347 178.769 177.584 -0.270 0.000 1.158 184 A CA 0.947 52.924 52.037 -0.100 0.000 0.665 184 A CB -0.986 17.872 19.000 -0.237 0.000 0.795 184 A HN 0.600 nan 8.150 nan 0.000 0.460 185 F N -1.355 118.566 119.950 -0.049 0.000 2.688 185 F HA 0.182 4.709 4.527 0.001 0.000 0.310 185 F C 1.483 177.117 175.800 -0.278 0.000 1.098 185 F CA -0.428 57.401 58.000 -0.285 0.000 1.228 185 F CB 0.064 38.691 39.000 -0.620 0.000 1.042 185 F HN 0.028 nan 8.300 nan 0.000 0.557 186 N N 0.499 119.248 118.700 0.082 0.000 2.192 186 N HA -0.213 4.528 4.740 0.001 0.000 0.188 186 N C 1.938 177.485 175.510 0.062 0.000 1.013 186 N CA 1.596 54.683 53.050 0.061 0.000 0.863 186 N CB -0.566 37.974 38.487 0.087 0.000 0.990 186 N HN 0.461 nan 8.380 nan 0.000 0.430 187 H N -0.851 118.227 119.070 0.013 0.000 2.524 187 H HA 0.083 4.640 4.556 0.001 0.000 0.282 187 H C 1.413 176.779 175.328 0.062 0.000 1.016 187 H CA 0.621 56.687 56.048 0.030 0.000 1.270 187 H CB -0.366 29.409 29.762 0.022 0.000 1.394 187 H HN 0.235 nan 8.280 nan 0.000 0.568 188 L N 0.518 121.542 121.223 -0.331 0.000 2.693 188 L HA 0.300 4.640 4.340 0.001 0.000 0.235 188 L C 0.318 177.226 176.870 0.063 0.000 1.127 188 L CA -0.067 54.706 54.840 -0.111 0.000 0.914 188 L CB 0.485 42.518 42.059 -0.044 0.000 1.193 188 L HN 0.014 nan 8.230 nan 0.000 0.502 189 L N 0.745 121.952 121.223 -0.027 0.000 2.360 189 L HA 0.425 4.766 4.340 0.001 0.000 0.271 189 L C -1.888 175.000 176.870 0.030 0.000 1.057 189 L CA -1.956 52.887 54.840 0.005 0.000 0.803 189 L CB 0.867 42.875 42.059 -0.084 0.000 1.207 189 L HN -0.180 nan 8.230 nan 0.000 0.445 190 P HA -0.018 nan 4.420 nan 0.000 0.270 190 P C 0.379 177.688 177.300 0.015 0.000 1.223 190 P CA -0.153 62.963 63.100 0.027 0.000 0.785 190 P CB 0.739 32.453 31.700 0.023 0.000 0.923 191 E N 0.917 121.127 120.200 0.016 0.000 2.055 191 E HA -0.317 4.033 4.350 0.001 0.000 0.209 191 E C 1.020 177.626 176.600 0.010 0.000 1.036 191 E CA 2.115 58.523 56.400 0.015 0.000 0.849 191 E CB -0.182 29.527 29.700 0.014 0.000 0.767 191 E HN 0.375 nan 8.360 nan 0.000 0.461 192 D N -0.104 120.300 120.400 0.006 0.000 2.149 192 D HA -0.145 4.495 4.640 0.001 0.000 0.198 192 D C 1.899 178.198 176.300 -0.002 0.000 0.990 192 D CA 0.983 54.985 54.000 0.003 0.000 0.839 192 D CB -0.078 40.723 40.800 0.002 0.000 0.948 192 D HN 0.100 nan 8.370 nan 0.000 0.460 193 K N 0.498 120.893 120.400 -0.008 0.000 2.103 193 K HA 0.072 4.392 4.320 0.001 0.000 0.204 193 K C 2.020 178.609 176.600 -0.018 0.000 1.052 193 K CA 0.793 57.068 56.287 -0.021 0.000 0.945 193 K CB -0.416 32.065 32.500 -0.033 0.000 0.722 193 K HN 0.086 nan 8.250 nan 0.000 0.443 194 A N 1.758 124.574 122.820 -0.007 0.000 1.898 194 A HA -0.147 4.173 4.320 0.001 0.000 0.216 194 A C 2.125 179.718 177.584 0.016 0.000 1.181 194 A CA 1.459 53.499 52.037 0.005 0.000 0.620 194 A CB -0.283 18.727 19.000 0.016 0.000 0.819 194 A HN 0.216 nan 8.150 nan 0.000 0.442 195 K N -1.137 119.271 120.400 0.013 0.000 2.148 195 K HA -0.017 4.304 4.320 0.001 0.000 0.204 195 K C 0.222 176.831 176.600 0.014 0.000 1.050 195 K CA 0.085 56.381 56.287 0.014 0.000 0.942 195 K CB -0.375 32.132 32.500 0.010 0.000 0.724 195 K HN 0.395 nan 8.250 nan 0.000 0.446 196 L N 2.350 123.580 121.223 0.011 0.000 2.559 196 L HA -0.058 4.283 4.340 0.001 0.000 0.274 196 L C -0.612 176.276 176.870 0.029 0.000 1.205 196 L CA 0.876 55.723 54.840 0.012 0.000 0.907 196 L CB 0.298 42.360 42.059 0.005 0.000 1.153 196 L HN -0.036 nan 8.230 nan 0.000 0.490 197 D N 4.411 124.830 120.400 0.030 0.000 2.473 197 D HA 0.217 4.857 4.640 0.001 0.000 0.253 197 D C 0.465 176.805 176.300 0.067 0.000 1.233 197 D CA -0.285 53.748 54.000 0.054 0.000 0.908 197 D CB 0.953 41.776 40.800 0.040 0.000 1.170 197 D HN 0.566 nan 8.370 nan 0.000 0.558 198 L N 2.539 123.826 121.223 0.108 0.000 2.509 198 L HA 0.111 4.451 4.340 0.001 0.000 0.222 198 L C 0.289 177.292 176.870 0.221 0.000 1.123 198 L CA 0.336 55.254 54.840 0.130 0.000 0.856 198 L CB 0.050 42.181 42.059 0.119 0.000 0.985 198 L HN 0.382 nan 8.230 nan 0.000 0.456 199 Y N 1.758 122.085 120.300 0.044 0.000 2.470 199 Y HA 0.369 4.919 4.550 0.001 0.000 0.352 199 Y C -2.565 173.355 175.900 0.034 0.000 0.967 199 Y CA -3.516 54.611 58.100 0.045 0.000 1.121 199 Y CB 0.453 38.949 38.460 0.060 0.000 1.149 199 Y HN -0.104 nan 8.280 nan 0.000 0.641 200 P HA 0.121 nan 4.420 nan 0.000 0.281 200 P C 0.804 177.985 177.300 -0.197 0.000 1.252 200 P CA 0.210 63.250 63.100 -0.101 0.000 0.778 200 P CB 1.620 33.292 31.700 -0.046 0.000 0.895 201 E N 2.169 122.266 120.200 -0.172 0.000 2.113 201 E HA -0.298 4.052 4.350 0.001 0.000 0.210 201 E C 1.666 178.178 176.600 -0.147 0.000 1.040 201 E CA 2.626 58.922 56.400 -0.174 0.000 0.847 201 E CB -0.179 29.462 29.700 -0.098 0.000 0.755 201 E HN 0.592 nan 8.360 nan 0.000 0.459 202 S N -0.436 115.206 115.700 -0.096 0.000 2.481 202 S HA -0.050 4.420 4.470 0.001 0.000 0.231 202 S C 1.748 176.311 174.600 -0.063 0.000 0.996 202 S CA 0.619 58.780 58.200 -0.065 0.000 0.942 202 S CB -0.084 63.093 63.200 -0.038 0.000 0.768 202 S HN 0.264 nan 8.310 nan 0.000 0.520 203 L N 0.046 121.217 121.223 -0.086 0.000 2.616 203 L HA 0.343 4.684 4.340 0.001 0.000 0.229 203 L C 2.476 179.296 176.870 -0.082 0.000 1.110 203 L CA -0.179 54.627 54.840 -0.056 0.000 0.884 203 L CB -0.200 41.845 42.059 -0.023 0.000 1.115 203 L HN 0.155 nan 8.230 nan 0.000 0.481 204 R N 0.853 121.222 120.500 -0.218 0.000 2.200 204 R HA -0.135 4.206 4.340 0.001 0.000 0.234 204 R C 2.308 178.597 176.300 -0.019 0.000 1.127 204 R CA 1.303 57.220 56.100 -0.305 0.000 0.989 204 R CB -0.343 29.602 30.300 -0.593 0.000 0.869 204 R HN 0.386 nan 8.270 nan 0.000 0.459 205 A N 1.319 124.132 122.820 -0.012 0.000 1.855 205 A HA -0.137 4.183 4.320 0.001 0.000 0.213 205 A C 2.055 179.678 177.584 0.065 0.000 1.195 205 A CA 1.117 53.176 52.037 0.036 0.000 0.610 205 A CB -0.222 18.791 19.000 0.022 0.000 0.837 205 A HN 0.035 nan 8.150 nan 0.000 0.444 206 K N 0.297 120.731 120.400 0.057 0.000 2.057 206 K HA -0.028 4.292 4.320 0.001 0.000 0.207 206 K C 1.615 178.263 176.600 0.079 0.000 1.049 206 K CA 1.552 57.883 56.287 0.074 0.000 0.931 206 K CB -0.597 31.941 32.500 0.064 0.000 0.714 206 K HN 0.509 nan 8.250 nan 0.000 0.440 207 I N 0.823 121.449 120.570 0.094 0.000 2.163 207 I HA -0.316 3.855 4.170 0.001 0.000 0.243 207 I C 1.638 177.823 176.117 0.114 0.000 1.085 207 I CA 1.607 62.983 61.300 0.126 0.000 1.347 207 I CB -0.361 37.786 38.000 0.244 0.000 1.044 207 I HN 0.213 nan 8.210 nan 0.000 0.408 208 D N 0.368 120.863 120.400 0.158 0.000 2.149 208 D HA -0.223 4.417 4.640 0.001 0.000 0.198 208 D C 2.018 178.361 176.300 0.072 0.000 0.990 208 D CA 1.158 55.232 54.000 0.123 0.000 0.839 208 D CB -0.184 40.704 40.800 0.146 0.000 0.948 208 D HN 0.410 nan 8.370 nan 0.000 0.460 209 E N 0.244 120.494 120.200 0.084 0.000 2.017 209 E HA -0.146 4.205 4.350 0.001 0.000 0.193 209 E C 2.096 178.704 176.600 0.013 0.000 0.997 209 E CA 1.022 57.495 56.400 0.121 0.000 0.804 209 E CB 0.126 29.924 29.700 0.165 0.000 0.757 209 E HN 0.012 nan 8.360 nan 0.000 0.448 210 V N 1.846 121.678 119.914 -0.138 0.000 2.295 210 V HA -0.264 3.856 4.120 0.001 0.000 0.246 210 V C 2.121 177.819 176.094 -0.660 0.000 1.049 210 V CA 1.925 63.843 62.300 -0.638 0.000 1.024 210 V CB -0.849 30.751 31.823 -0.372 0.000 0.648 210 V HN 0.295 nan 8.190 nan 0.000 0.447 211 N N 0.439 118.986 118.700 -0.255 0.000 2.060 211 N HA -0.213 4.528 4.740 0.001 0.000 0.195 211 N C 1.628 177.108 175.510 -0.050 0.000 1.028 211 N CA 1.889 54.868 53.050 -0.117 0.000 0.861 211 N CB -0.502 37.971 38.487 -0.023 0.000 1.029 211 N HN 0.473 nan 8.380 nan 0.000 0.428 212 D N -0.326 120.061 120.400 -0.022 0.000 2.117 212 D HA -0.098 4.543 4.640 0.001 0.000 0.198 212 D C 1.970 178.400 176.300 0.216 0.000 0.982 212 D CA 0.756 54.824 54.000 0.114 0.000 0.828 212 D CB -0.190 40.686 40.800 0.126 0.000 0.967 212 D HN 0.566 nan 8.370 nan 0.000 0.464 213 W N 0.576 121.950 121.300 0.122 0.000 2.576 213 W HA 0.050 4.710 4.660 0.001 0.000 0.270 213 W C 1.421 177.988 176.519 0.079 0.000 1.255 213 W CA 0.101 57.501 57.345 0.091 0.000 1.314 213 W CB -0.846 28.645 29.460 0.052 0.000 1.101 213 W HN -0.263 nan 8.180 nan 0.000 0.595 214 V N 1.785 121.539 119.914 -0.268 0.000 2.295 214 V HA -0.353 3.767 4.120 0.001 0.000 0.246 214 V C 2.406 178.533 176.094 0.054 0.000 1.049 214 V CA 2.448 64.635 62.300 -0.189 0.000 1.024 214 V CB -1.453 30.133 31.823 -0.395 0.000 0.648 214 V HN 0.217 nan 8.190 nan 0.000 0.447 215 Y N 1.348 121.659 120.300 0.019 0.000 2.114 215 Y HA -0.316 4.234 4.550 0.001 0.000 0.282 215 Y C 2.264 178.266 175.900 0.169 0.000 1.165 215 Y CA 2.427 60.609 58.100 0.136 0.000 1.148 215 Y CB -0.404 38.135 38.460 0.132 0.000 0.972 215 Y HN 0.367 nan 8.280 nan 0.000 0.504 216 D N -1.175 119.281 120.400 0.094 0.000 2.091 216 D HA -0.136 4.505 4.640 0.001 0.000 0.199 216 D C 2.199 178.495 176.300 -0.007 0.000 0.980 216 D CA 2.314 56.324 54.000 0.016 0.000 0.831 216 D CB -0.201 40.709 40.800 0.184 0.000 0.987 216 D HN 0.502 nan 8.370 nan 0.000 0.460 217 T N -2.842 111.765 114.554 0.088 0.000 3.065 217 T HA 0.120 4.470 4.350 0.001 0.000 0.252 217 T C 1.506 176.223 174.700 0.029 0.000 1.099 217 T CA 0.419 62.563 62.100 0.073 0.000 1.063 217 T CB 0.333 69.281 68.868 0.134 0.000 0.948 217 T HN -0.029 nan 8.240 nan 0.000 0.506 218 V N 1.141 121.066 119.914 0.018 0.000 3.134 218 V HA 0.168 4.289 4.120 0.001 0.000 0.222 218 V C 2.200 178.279 176.094 -0.025 0.000 1.247 218 V CA 0.552 62.843 62.300 -0.015 0.000 1.281 218 V CB -0.603 31.208 31.823 -0.020 0.000 1.169 218 V HN 0.314 nan 8.190 nan 0.000 0.512 219 N N 1.486 120.185 118.700 -0.003 0.000 2.043 219 N HA -0.230 4.511 4.740 0.001 0.000 0.193 219 N C 1.588 177.160 175.510 0.103 0.000 1.037 219 N CA 1.935 54.989 53.050 0.007 0.000 0.851 219 N CB -0.138 38.424 38.487 0.124 0.000 1.027 219 N HN 0.388 nan 8.380 nan 0.000 0.422 220 N N -0.175 118.538 118.700 0.022 0.000 2.409 220 N HA 0.051 4.792 4.740 0.001 0.000 0.174 220 N C 1.695 177.241 175.510 0.060 0.000 1.037 220 N CA 0.487 53.585 53.050 0.080 0.000 0.898 220 N CB -0.168 38.149 38.487 -0.284 0.000 1.010 220 N HN 0.224 nan 8.380 nan 0.000 0.445 221 G N 0.704 109.491 108.800 -0.021 0.000 2.513 221 G HA2 -0.278 3.683 3.960 0.001 0.000 0.219 221 G HA3 -0.278 3.683 3.960 0.001 0.000 0.219 221 G C 1.594 176.433 174.900 -0.102 0.000 1.160 221 G CA 1.815 46.892 45.100 -0.038 0.000 0.767 221 G HN 0.299 nan 8.290 nan 0.000 0.571 222 V N -2.246 117.557 119.914 -0.185 0.000 2.407 222 V HA -0.158 3.962 4.120 0.001 0.000 0.248 222 V C 2.408 178.141 176.094 -0.603 0.000 1.055 222 V CA 1.822 63.892 62.300 -0.383 0.000 1.049 222 V CB -1.077 30.239 31.823 -0.844 0.000 0.662 222 V HN 0.368 nan 8.190 nan 0.000 0.455 223 Y N 1.146 121.103 120.300 -0.572 0.000 2.263 223 Y HA 0.014 4.565 4.550 0.001 0.000 0.292 223 Y C 2.712 178.099 175.900 -0.854 0.000 1.130 223 Y CA 1.878 59.334 58.100 -1.073 0.000 1.179 223 Y CB -0.311 37.767 38.460 -0.636 0.000 0.998 223 Y HN 0.189 nan 8.280 nan 0.000 0.532 224 K N -0.343 119.974 120.400 -0.139 0.000 2.057 224 K HA -0.135 4.185 4.320 0.001 0.000 0.207 224 K C 2.228 178.785 176.600 -0.073 0.000 1.049 224 K CA 1.584 57.890 56.287 0.030 0.000 0.931 224 K CB -0.281 32.282 32.500 0.105 0.000 0.714 224 K HN 0.159 nan 8.250 nan 0.000 0.440 225 S N 0.505 116.120 115.700 -0.141 0.000 2.359 225 S HA -0.138 4.333 4.470 0.001 0.000 0.224 225 S C 2.134 176.705 174.600 -0.049 0.000 1.035 225 S CA 1.529 59.710 58.200 -0.033 0.000 1.018 225 S CB -0.553 62.641 63.200 -0.010 0.000 0.876 225 S HN 0.574 nan 8.310 nan 0.000 0.448 226 G N 0.419 108.905 108.800 -0.523 0.000 2.403 226 G HA2 -0.072 3.888 3.960 0.001 0.000 0.216 226 G HA3 -0.072 3.888 3.960 0.001 0.000 0.216 226 G C 0.878 175.635 174.900 -0.238 0.000 1.154 226 G CA 0.366 45.070 45.100 -0.659 0.000 0.784 226 G HN 0.452 nan 8.290 nan 0.000 0.538 227 F N 1.606 121.285 119.950 -0.452 0.000 2.743 227 F HA 0.501 5.028 4.527 0.001 0.000 0.297 227 F C 1.847 177.605 175.800 -0.070 0.000 1.131 227 F CA -1.017 56.841 58.000 -0.236 0.000 1.426 227 F CB -0.758 37.950 39.000 -0.486 0.000 1.116 227 F HN 0.105 nan 8.300 nan 0.000 0.583 228 A N 0.487 123.401 122.820 0.157 0.000 2.540 228 A HA 0.258 4.578 4.320 0.001 0.000 0.239 228 A C 1.196 178.852 177.584 0.120 0.000 1.061 228 A CA 0.720 52.849 52.037 0.155 0.000 0.758 228 A CB -0.036 19.073 19.000 0.183 0.000 0.991 228 A HN 0.318 nan 8.150 nan 0.000 0.502 229 S N 0.182 115.938 115.700 0.093 0.000 2.578 229 S HA 0.308 4.779 4.470 0.001 0.000 0.231 229 S C 0.432 175.061 174.600 0.049 0.000 0.994 229 S CA 0.345 58.581 58.200 0.059 0.000 0.956 229 S CB -0.386 62.834 63.200 0.033 0.000 0.870 229 S HN 1.362 nan 8.310 nan 0.000 0.494 230 T N -1.841 112.755 114.554 0.070 0.000 2.903 230 T HA 0.517 4.868 4.350 0.001 0.000 0.299 230 T C 0.470 175.232 174.700 0.102 0.000 1.093 230 T CA -0.609 61.529 62.100 0.064 0.000 1.002 230 T CB 1.998 70.898 68.868 0.054 0.000 1.127 230 T HN -0.120 nan 8.240 nan 0.000 0.488 231 Q N 1.381 121.236 119.800 0.090 0.000 2.077 231 Q HA -0.152 4.189 4.340 0.001 0.000 0.206 231 Q C 2.123 178.228 176.000 0.174 0.000 0.989 231 Q CA 2.362 58.248 55.803 0.140 0.000 0.853 231 Q CB -0.341 28.452 28.738 0.091 0.000 0.907 231 Q HN 0.820 nan 8.270 nan 0.000 0.418 232 K N -1.045 119.418 120.400 0.105 0.000 2.057 232 K HA -0.099 4.222 4.320 0.001 0.000 0.207 232 K C 1.880 178.522 176.600 0.071 0.000 1.049 232 K CA 1.317 57.649 56.287 0.075 0.000 0.931 232 K CB -0.379 32.151 32.500 0.049 0.000 0.714 232 K HN 0.265 nan 8.250 nan 0.000 0.440 233 A N 0.164 123.036 122.820 0.087 0.000 1.930 233 A HA -0.177 4.144 4.320 0.001 0.000 0.217 233 A C 2.057 179.698 177.584 0.096 0.000 1.175 233 A CA 1.435 53.521 52.037 0.081 0.000 0.627 233 A CB -0.886 18.168 19.000 0.091 0.000 0.815 233 A HN 0.611 nan 8.150 nan 0.000 0.443 234 Y N 1.078 121.396 120.300 0.031 0.000 2.097 234 Y HA -0.218 4.333 4.550 0.001 0.000 0.282 234 Y C 2.126 178.048 175.900 0.037 0.000 1.152 234 Y CA 2.286 60.403 58.100 0.027 0.000 1.136 234 Y CB -0.463 38.011 38.460 0.024 0.000 0.975 234 Y HN 0.464 nan 8.280 nan 0.000 0.498 235 E N 0.146 120.207 120.200 -0.231 0.000 2.150 235 E HA -0.151 4.199 4.350 0.001 0.000 0.193 235 E C 2.312 178.800 176.600 -0.185 0.000 0.985 235 E CA 0.806 57.020 56.400 -0.310 0.000 0.814 235 E CB -0.301 29.360 29.700 -0.066 0.000 0.752 235 E HN 0.607 nan 8.360 nan 0.000 0.466 236 A N 1.312 124.078 122.820 -0.090 0.000 2.015 236 A HA -0.025 4.296 4.320 0.001 0.000 0.219 236 A C 2.289 179.842 177.584 -0.051 0.000 1.163 236 A CA 1.501 53.510 52.037 -0.046 0.000 0.646 236 A CB -0.279 18.716 19.000 -0.008 0.000 0.806 236 A HN 0.280 nan 8.150 nan 0.000 0.448 237 A N -0.688 122.085 122.820 -0.080 0.000 1.911 237 A HA 0.174 4.494 4.320 0.001 0.000 0.212 237 A C 2.079 179.616 177.584 -0.078 0.000 1.189 237 A CA 1.340 53.340 52.037 -0.062 0.000 0.639 237 A CB -0.623 18.352 19.000 -0.041 0.000 0.839 237 A HN 0.391 nan 8.150 nan 0.000 0.449 238 V N 0.778 120.583 119.914 -0.180 0.000 2.548 238 V HA -0.159 3.961 4.120 0.001 0.000 0.249 238 V C 2.320 178.477 176.094 0.105 0.000 1.055 238 V CA 1.150 63.410 62.300 -0.068 0.000 1.065 238 V CB -0.744 30.910 31.823 -0.282 0.000 0.681 238 V HN 0.459 nan 8.190 nan 0.000 0.462 239 I N 0.421 120.997 120.570 0.010 0.000 2.202 239 I HA -0.076 4.095 4.170 0.001 0.000 0.242 239 I C 0.108 176.279 176.117 0.091 0.000 1.091 239 I CA 1.665 63.005 61.300 0.066 0.000 1.368 239 I CB -2.443 35.560 38.000 0.005 0.000 1.058 239 I HN 0.337 nan 8.210 nan 0.000 0.410 240 P HA -0.147 nan 4.420 nan 0.000 0.217 240 P C 2.032 179.357 177.300 0.042 0.000 1.150 240 P CA 0.968 64.087 63.100 0.033 0.000 0.832 240 P CB -0.076 31.634 31.700 0.016 0.000 0.787 241 L N -1.002 120.241 121.223 0.034 0.000 1.978 241 L HA -0.202 4.138 4.340 0.001 0.000 0.218 241 L C 2.126 178.935 176.870 -0.101 0.000 1.075 241 L CA 2.116 56.931 54.840 -0.042 0.000 0.767 241 L CB -1.550 40.464 42.059 -0.076 0.000 0.890 241 L HN -0.132 nan 8.230 nan 0.000 0.434 242 F N -0.050 119.943 119.950 0.071 0.000 2.234 242 F HA -0.106 4.421 4.527 0.001 0.000 0.299 242 F C 2.426 178.266 175.800 0.067 0.000 1.087 242 F CA 1.377 59.436 58.000 0.098 0.000 1.340 242 F CB -0.385 38.706 39.000 0.151 0.000 1.031 242 F HN 0.224 nan 8.300 nan 0.000 0.500 243 E N -0.205 120.099 120.200 0.173 0.000 2.058 243 E HA -0.188 4.162 4.350 0.001 0.000 0.194 243 E C 2.323 178.928 176.600 0.008 0.000 0.997 243 E CA 1.634 58.080 56.400 0.076 0.000 0.801 243 E CB -0.266 29.449 29.700 0.024 0.000 0.746 243 E HN 0.221 nan 8.360 nan 0.000 0.450 244 S N 0.810 116.506 115.700 -0.007 0.000 2.399 244 S HA -0.109 4.361 4.470 0.001 0.000 0.231 244 S C 1.980 176.582 174.600 0.003 0.000 1.022 244 S CA 0.728 58.939 58.200 0.018 0.000 0.983 244 S CB -0.131 63.169 63.200 0.166 0.000 0.803 244 S HN 0.190 nan 8.310 nan 0.000 0.480 245 L N 1.297 122.436 121.223 -0.140 0.000 2.056 245 L HA -0.120 4.220 4.340 0.001 0.000 0.207 245 L C 2.100 178.786 176.870 -0.306 0.000 1.078 245 L CA 1.025 55.619 54.840 -0.411 0.000 0.749 245 L CB -0.731 40.851 42.059 -0.796 0.000 0.901 245 L HN 0.198 nan 8.230 nan 0.000 0.433 246 D N -0.077 120.325 120.400 0.004 0.000 2.149 246 D HA -0.211 4.429 4.640 0.001 0.000 0.198 246 D C 2.219 178.550 176.300 0.053 0.000 0.990 246 D CA 1.154 55.250 54.000 0.160 0.000 0.839 246 D CB -0.101 40.798 40.800 0.166 0.000 0.948 246 D HN 0.249 nan 8.370 nan 0.000 0.460 247 R N 0.226 120.725 120.500 -0.003 0.000 2.057 247 R HA -0.016 4.325 4.340 0.001 0.000 0.229 247 R C 2.606 178.934 176.300 0.045 0.000 1.136 247 R CA 0.536 56.628 56.100 -0.013 0.000 0.952 247 R CB -0.300 29.921 30.300 -0.133 0.000 0.848 247 R HN 0.120 nan 8.270 nan 0.000 0.430 248 L N 0.718 121.979 121.223 0.063 0.000 2.043 248 L HA -0.218 4.123 4.340 0.001 0.000 0.212 248 L C 2.538 179.346 176.870 -0.103 0.000 1.075 248 L CA 1.681 56.504 54.840 -0.030 0.000 0.752 248 L CB -0.506 41.459 42.059 -0.158 0.000 0.891 248 L HN 0.279 nan 8.230 nan 0.000 0.432 249 E N 1.199 121.344 120.200 -0.092 0.000 2.085 249 E HA -0.182 4.168 4.350 0.001 0.000 0.194 249 E C 1.152 177.772 176.600 0.032 0.000 0.994 249 E CA 1.092 57.489 56.400 -0.005 0.000 0.801 249 E CB -0.038 29.757 29.700 0.158 0.000 0.743 249 E HN 0.474 nan 8.360 nan 0.000 0.453 253 E N 1.883 122.101 120.200 0.030 0.000 2.086 253 E HA -0.174 4.177 4.350 0.001 0.000 0.200 253 E C 1.790 178.416 176.600 0.043 0.000 1.012 253 E CA 2.350 58.775 56.400 0.041 0.000 0.812 253 E CB -0.073 29.651 29.700 0.039 0.000 0.743 253 E HN 0.413 nan 8.360 nan 0.000 0.453 254 G N -0.685 108.142 108.800 0.044 0.000 3.324 254 G HA2 0.092 4.053 3.960 0.001 0.000 0.251 254 G HA3 0.092 4.053 3.960 0.001 0.000 0.251 254 G C -0.024 174.907 174.900 0.053 0.000 1.072 254 G CA -0.426 44.702 45.100 0.046 0.000 0.787 254 G HN 0.023 nan 8.290 nan 0.000 0.537 255 Q N 0.175 120.009 119.800 0.057 0.000 2.297 255 Q HA 0.340 4.681 4.340 0.001 0.000 0.268 255 Q C -0.445 175.586 176.000 0.052 0.000 1.045 255 Q CA -0.595 55.251 55.803 0.073 0.000 0.861 255 Q CB 2.013 30.804 28.738 0.089 0.000 1.344 255 Q HN 0.016 nan 8.270 nan 0.000 0.452 256 D N -0.289 120.114 120.400 0.005 0.000 2.389 256 D HA 0.109 4.749 4.640 0.001 0.000 0.206 256 D C -0.306 175.757 176.300 -0.394 0.000 1.055 256 D CA 0.779 54.639 54.000 -0.233 0.000 0.856 256 D CB 0.667 41.193 40.800 -0.457 0.000 0.957 256 D HN 0.341 nan 8.370 nan 0.000 0.509 257 Y N -0.590 119.854 120.300 0.240 0.000 2.581 257 Y HA 0.302 4.853 4.550 0.001 0.000 0.345 257 Y C 1.203 177.186 175.900 0.138 0.000 1.036 257 Y CA -0.872 57.392 58.100 0.273 0.000 1.042 257 Y CB 1.393 39.968 38.460 0.192 0.000 1.289 257 Y HN -0.396 nan 8.280 nan 0.000 0.471 258 L N 0.870 122.245 121.223 0.254 0.000 1.994 258 L HA -0.021 4.320 4.340 0.001 0.000 0.208 258 L C -0.042 176.887 176.870 0.099 0.000 1.071 258 L CA 1.664 56.538 54.840 0.057 0.000 0.745 258 L CB -0.047 42.007 42.059 -0.008 0.000 0.892 258 L HN 0.486 nan 8.230 nan 0.000 0.431 259 I N -0.892 119.762 120.570 0.139 0.000 2.447 259 I HA 0.338 4.508 4.170 0.001 0.000 0.287 259 I C 0.609 176.787 176.117 0.102 0.000 1.023 259 I CA -0.153 61.210 61.300 0.104 0.000 1.083 259 I CB 1.756 39.806 38.000 0.084 0.000 1.245 259 I HN 0.211 nan 8.210 nan 0.000 0.434 260 G N 3.937 112.789 108.800 0.087 0.000 2.143 260 G HA2 -0.135 3.825 3.960 0.001 0.000 0.249 260 G HA3 -0.135 3.825 3.960 0.001 0.000 0.249 260 G C 1.002 175.939 174.900 0.061 0.000 0.981 260 G CA 0.149 45.284 45.100 0.059 0.000 0.665 260 G HN 1.543 nan 8.290 nan 0.000 0.528 261 G N -1.269 107.604 108.800 0.122 0.000 2.189 261 G HA2 -0.074 3.887 3.960 0.001 0.000 0.267 261 G HA3 -0.074 3.887 3.960 0.001 0.000 0.267 261 G C 0.332 175.274 174.900 0.070 0.000 0.975 261 G CA 1.812 47.010 45.100 0.163 0.000 0.644 261 G HN 2.081 nan 8.290 nan 0.000 0.537 262 Q N -1.009 118.696 119.800 -0.157 0.000 2.484 262 Q HA 0.771 5.112 4.340 0.001 0.000 0.285 262 Q C -0.401 175.113 176.000 -0.811 0.000 1.097 262 Q CA -1.375 54.050 55.803 -0.630 0.000 0.802 262 Q CB 1.691 30.256 28.738 -0.288 0.000 1.444 262 Q HN 0.581 nan 8.270 nan 0.000 0.429 263 L N 2.498 123.115 121.223 -1.011 0.000 2.513 263 L HA 0.237 4.577 4.340 0.001 0.000 0.272 263 L C -0.574 176.274 176.870 -0.037 0.000 1.187 263 L CA 1.314 55.972 54.840 -0.303 0.000 0.895 263 L CB 0.545 42.562 42.059 -0.070 0.000 1.147 263 L HN 0.911 nan 8.230 nan 0.000 0.483 264 T N 0.082 114.707 114.554 0.118 0.000 2.864 264 T HA 0.374 4.724 4.350 0.001 0.000 0.289 264 T C 0.655 175.469 174.700 0.189 0.000 1.082 264 T CA -0.127 62.057 62.100 0.140 0.000 1.009 264 T CB 1.110 70.062 68.868 0.139 0.000 1.234 264 T HN 0.693 nan 8.240 nan 0.000 0.526 265 E N 0.410 120.713 120.200 0.171 0.000 2.333 265 E HA -0.026 4.324 4.350 0.001 0.000 0.198 265 E C 1.930 178.627 176.600 0.161 0.000 1.007 265 E CA 0.930 57.418 56.400 0.147 0.000 0.845 265 E CB -0.426 29.325 29.700 0.084 0.000 0.766 265 E HN 0.675 nan 8.360 nan 0.000 0.507 266 A N 2.105 125.024 122.820 0.165 0.000 1.930 266 A HA -0.189 4.132 4.320 0.001 0.000 0.217 266 A C 1.855 179.571 177.584 0.222 0.000 1.175 266 A CA 1.556 53.674 52.037 0.136 0.000 0.627 266 A CB -0.335 18.715 19.000 0.082 0.000 0.815 266 A HN 0.278 nan 8.150 nan 0.000 0.443 267 D N -0.181 120.422 120.400 0.339 0.000 2.144 267 D HA -0.123 4.517 4.640 0.001 0.000 0.199 267 D C 1.767 178.423 176.300 0.594 0.000 0.984 267 D CA 1.351 55.706 54.000 0.591 0.000 0.834 267 D CB -0.176 41.006 40.800 0.637 0.000 0.955 267 D HN 0.423 nan 8.370 nan 0.000 0.465 268 I N 1.218 122.052 120.570 0.441 0.000 2.202 268 I HA -0.201 3.970 4.170 0.001 0.000 0.242 268 I C 2.534 178.876 176.117 0.375 0.000 1.091 268 I CA 1.098 62.647 61.300 0.415 0.000 1.368 268 I CB -0.138 37.987 38.000 0.209 0.000 1.058 268 I HN -0.166 nan 8.210 nan 0.000 0.410 269 R N -0.344 120.322 120.500 0.277 0.000 2.096 269 R HA -0.161 4.179 4.340 0.001 0.000 0.235 269 R C 2.182 178.625 176.300 0.237 0.000 1.127 269 R CA 1.217 57.453 56.100 0.228 0.000 0.968 269 R CB -0.535 29.870 30.300 0.175 0.000 0.861 269 R HN 0.231 nan 8.270 nan 0.000 0.440 270 L N 0.037 121.430 121.223 0.284 0.000 2.027 270 L HA -0.088 4.252 4.340 0.001 0.000 0.206 270 L C 1.945 179.087 176.870 0.454 0.000 1.074 270 L CA 1.517 56.519 54.840 0.270 0.000 0.745 270 L CB -0.596 41.555 42.059 0.154 0.000 0.898 270 L HN 0.056 nan 8.230 nan 0.000 0.433 271 F N 0.073 120.339 119.950 0.526 0.000 2.091 271 F HA -0.260 4.267 4.527 0.001 0.000 0.299 271 F C 2.296 178.250 175.800 0.256 0.000 1.103 271 F CA 2.477 60.711 58.000 0.390 0.000 1.228 271 F CB -0.534 38.599 39.000 0.221 0.000 0.984 271 F HN 0.075 nan 8.300 nan 0.000 0.477 272 V N -2.783 117.338 119.914 0.345 0.000 2.594 272 V HA -0.221 3.899 4.120 0.001 0.000 0.253 272 V C 1.938 178.074 176.094 0.071 0.000 1.069 272 V CA 2.312 64.715 62.300 0.172 0.000 1.082 272 V CB -1.619 30.312 31.823 0.180 0.000 0.680 272 V HN 0.443 nan 8.190 nan 0.000 0.469 273 T N 1.012 115.640 114.554 0.123 0.000 2.852 273 T HA 0.153 4.504 4.350 0.001 0.000 0.256 273 T C 1.901 176.759 174.700 0.264 0.000 1.038 273 T CA 1.514 63.760 62.100 0.244 0.000 1.141 273 T CB -0.199 68.769 68.868 0.166 0.000 0.869 273 T HN 0.336 nan 8.240 nan 0.000 0.439 274 I N 1.307 121.953 120.570 0.128 0.000 2.361 274 I HA -0.050 4.120 4.170 0.001 0.000 0.251 274 I C 2.490 178.600 176.117 -0.011 0.000 1.133 274 I CA 0.833 62.182 61.300 0.082 0.000 1.413 274 I CB -1.410 36.681 38.000 0.152 0.000 1.073 274 I HN 0.100 nan 8.210 nan 0.000 0.424 275 V N 1.095 120.852 119.914 -0.262 0.000 2.809 275 V HA -0.133 3.987 4.120 0.001 0.000 0.256 275 V C 2.394 178.426 176.094 -0.103 0.000 1.080 275 V CA 1.359 63.463 62.300 -0.327 0.000 1.102 275 V CB -0.378 30.980 31.823 -0.774 0.000 0.705 275 V HN 0.339 nan 8.190 nan 0.000 0.475 276 R N -1.715 118.696 120.500 -0.148 0.000 2.310 276 R HA 0.106 4.446 4.340 0.001 0.000 0.202 276 R C 1.726 177.675 176.300 -0.585 0.000 0.933 276 R CA 0.545 56.407 56.100 -0.396 0.000 1.054 276 R CB -0.116 29.799 30.300 -0.640 0.000 0.985 276 R HN 0.547 nan 8.270 nan 0.000 0.489 277 F N 1.617 121.394 119.950 -0.287 0.000 2.053 277 F HA -0.146 4.382 4.527 0.001 0.000 0.292 277 F C 1.685 177.438 175.800 -0.079 0.000 1.125 277 F CA 1.701 59.657 58.000 -0.073 0.000 1.193 277 F CB 0.104 39.148 39.000 0.073 0.000 0.996 277 F HN -0.070 nan 8.300 nan 0.000 0.470 278 D N 0.305 120.808 120.400 0.173 0.000 2.097 278 D HA -0.126 4.515 4.640 0.001 0.000 0.195 278 D C -0.574 175.697 176.300 -0.048 0.000 0.989 278 D CA 1.519 55.561 54.000 0.070 0.000 0.827 278 D CB -1.963 38.872 40.800 0.058 0.000 0.966 278 D HN 0.250 nan 8.370 nan 0.000 0.456 279 P HA 0.007 nan 4.420 nan 0.000 0.229 279 P C 1.032 178.294 177.300 -0.064 0.000 1.160 279 P CA 0.665 63.705 63.100 -0.100 0.000 0.777 279 P CB 0.573 32.200 31.700 -0.122 0.000 0.814 280 V N -3.632 116.112 119.914 -0.282 0.000 3.415 280 V HA 0.011 4.132 4.120 0.001 0.000 0.204 280 V C 1.648 177.424 176.094 -0.530 0.000 1.365 280 V CA 0.385 62.377 62.300 -0.515 0.000 1.310 280 V CB -0.758 30.436 31.823 -1.048 0.000 1.231 280 V HN -0.193 nan 8.190 nan 0.000 0.538 281 Y N 1.052 121.003 120.300 -0.581 0.000 2.220 281 Y HA -0.072 4.479 4.550 0.001 0.000 0.291 281 Y C 2.510 178.140 175.900 -0.449 0.000 1.129 281 Y CA 0.999 58.706 58.100 -0.654 0.000 1.161 281 Y CB -1.179 36.801 38.460 -0.800 0.000 0.997 281 Y HN 0.004 nan 8.280 nan 0.000 0.522 282 V N -0.356 119.372 119.914 -0.311 0.000 2.236 282 V HA -0.415 3.706 4.120 0.001 0.000 0.255 282 V C 2.266 178.376 176.094 0.026 0.000 1.068 282 V CA 2.728 64.974 62.300 -0.090 0.000 1.044 282 V CB -1.201 30.629 31.823 0.012 0.000 0.653 282 V HN 0.427 nan 8.190 nan 0.000 0.448 283 T N -2.213 112.377 114.554 0.059 0.000 2.837 283 T HA -0.087 4.263 4.350 0.001 0.000 0.248 283 T C 1.876 176.678 174.700 0.170 0.000 1.033 283 T CA 1.322 63.504 62.100 0.137 0.000 1.150 283 T CB -0.273 68.710 68.868 0.192 0.000 0.865 283 T HN 0.647 nan 8.240 nan 0.000 0.425 284 H N 0.265 119.337 119.070 0.004 0.000 2.352 284 H HA -0.000 4.556 4.556 0.001 0.000 0.299 284 H C 0.877 176.252 175.328 0.078 0.000 1.097 284 H CA 1.450 57.410 56.048 -0.148 0.000 1.311 284 H CB -0.163 29.071 29.762 -0.880 0.000 1.377 284 H HN 0.237 nan 8.280 nan 0.000 0.504 285 F N 0.295 120.158 119.950 -0.145 0.000 2.654 285 F HA 0.275 4.802 4.527 0.001 0.000 0.303 285 F C 0.670 176.441 175.800 -0.049 0.000 1.099 285 F CA -0.191 57.698 58.000 -0.186 0.000 1.270 285 F CB -0.063 38.783 39.000 -0.256 0.000 1.024 285 F HN 0.028 nan 8.300 nan 0.000 0.548 286 K N -1.148 119.344 120.400 0.153 0.000 3.088 286 K HA -0.238 4.083 4.320 0.001 0.000 0.273 286 K C -0.184 176.596 176.600 0.300 0.000 1.111 286 K CA 0.567 56.946 56.287 0.153 0.000 0.803 286 K CB -2.265 30.228 32.500 -0.012 0.000 1.226 286 K HN 0.218 nan 8.250 nan 0.000 0.485 287 C N 2.684 122.122 119.300 0.230 0.000 2.262 287 C HA 0.159 4.620 4.460 0.001 0.000 0.413 287 C C 1.164 176.443 174.990 0.483 0.000 1.019 287 C CA -0.393 58.843 59.018 0.364 0.000 1.320 287 C CB -1.295 26.456 27.740 0.019 0.000 1.657 287 C HN 0.519 nan 8.230 nan 0.000 0.510 288 N N 0.463 119.383 118.700 0.367 0.000 2.232 288 N HA 0.021 4.761 4.740 0.001 0.000 0.240 288 N C 0.606 176.093 175.510 -0.038 0.000 1.307 288 N CA -0.291 52.878 53.050 0.198 0.000 0.859 288 N CB -0.403 38.161 38.487 0.127 0.000 1.260 288 N HN 0.323 nan 8.380 nan 0.000 0.501 289 L N 0.908 121.853 121.223 -0.463 0.000 2.051 289 L HA -0.093 4.247 4.340 0.001 0.000 0.214 289 L C 1.236 177.902 176.870 -0.341 0.000 1.076 289 L CA 1.772 56.242 54.840 -0.616 0.000 0.758 289 L CB -0.383 40.915 42.059 -1.268 0.000 0.890 289 L HN 0.522 nan 8.230 nan 0.000 0.433 290 R N -3.072 117.314 120.500 -0.190 0.000 2.741 290 R HA 0.530 4.870 4.340 0.001 0.000 0.274 290 R C -0.835 175.685 176.300 0.367 0.000 1.029 290 R CA -0.294 55.842 56.100 0.059 0.000 0.880 290 R CB 0.840 31.099 30.300 -0.068 0.000 1.264 290 R HN -0.092 nan 8.270 nan 0.000 0.465 291 T N -1.705 112.998 114.554 0.248 0.000 2.948 291 T HA 0.393 4.743 4.350 0.001 0.000 0.285 291 T C 1.433 176.289 174.700 0.258 0.000 1.019 291 T CA -1.093 61.201 62.100 0.325 0.000 1.013 291 T CB 0.917 69.881 68.868 0.160 0.000 1.117 291 T HN 0.429 nan 8.240 nan 0.000 0.533 292 I N 1.331 122.043 120.570 0.237 0.000 2.133 292 I HA -0.112 4.059 4.170 0.001 0.000 0.238 292 I C 2.897 178.964 176.117 -0.084 0.000 1.074 292 I CA 1.780 63.163 61.300 0.139 0.000 1.342 292 I CB -1.303 36.751 38.000 0.091 0.000 1.053 292 I HN 0.855 nan 8.210 nan 0.000 0.404 293 R N 0.675 120.977 120.500 -0.330 0.000 2.159 293 R HA -0.156 4.184 4.340 0.001 0.000 0.237 293 R C 0.785 176.860 176.300 -0.376 0.000 1.131 293 R CA 1.780 57.373 56.100 -0.845 0.000 0.982 293 R CB -0.283 29.710 30.300 -0.512 0.000 0.868 293 R HN 0.373 nan 8.270 nan 0.000 0.453 294 D N -1.264 119.043 120.400 -0.155 0.000 2.500 294 D HA 0.119 4.759 4.640 0.001 0.000 0.218 294 D C 1.154 177.403 176.300 -0.085 0.000 1.140 294 D CA 0.608 54.559 54.000 -0.081 0.000 0.830 294 D CB 1.264 42.034 40.800 -0.051 0.000 1.055 294 D HN 0.450 nan 8.370 nan 0.000 0.512 295 G N -0.608 108.127 108.800 -0.109 0.000 2.748 295 G HA2 0.019 3.979 3.960 0.001 0.000 0.204 295 G HA3 0.019 3.979 3.960 0.001 0.000 0.204 295 G C -0.031 174.578 174.900 -0.486 0.000 1.095 295 G CA 0.055 44.982 45.100 -0.288 0.000 0.775 295 G HN 0.054 nan 8.290 nan 0.000 0.531 296 Y N 0.685 121.001 120.300 0.028 0.000 2.681 296 Y HA 0.369 4.920 4.550 0.001 0.000 0.347 296 Y C -1.935 174.023 175.900 0.097 0.000 1.029 296 Y CA -2.362 55.764 58.100 0.043 0.000 1.279 296 Y CB 2.240 40.704 38.460 0.006 0.000 1.096 296 Y HN -0.008 nan 8.280 nan 0.000 0.580 297 P HA -0.142 nan 4.420 nan 0.000 0.215 297 P C 1.091 178.522 177.300 0.219 0.000 1.157 297 P CA 1.575 64.801 63.100 0.210 0.000 0.868 297 P CB 0.551 32.330 31.700 0.132 0.000 0.788 298 N N -0.454 118.356 118.700 0.183 0.000 2.084 298 N HA -0.094 4.647 4.740 0.001 0.000 0.190 298 N C 1.842 177.469 175.510 0.196 0.000 1.030 298 N CA 1.059 54.201 53.050 0.153 0.000 0.849 298 N CB -1.076 37.469 38.487 0.097 0.000 1.012 298 N HN 0.171 nan 8.380 nan 0.000 0.423 299 L N 0.238 121.573 121.223 0.186 0.000 2.131 299 L HA -0.160 4.180 4.340 0.001 0.000 0.210 299 L C 2.444 179.558 176.870 0.406 0.000 1.092 299 L CA 1.093 56.060 54.840 0.212 0.000 0.759 299 L CB -0.423 41.653 42.059 0.028 0.000 0.903 299 L HN 0.398 nan 8.230 nan 0.000 0.435 300 H N -0.019 119.182 119.070 0.219 0.000 2.363 300 H HA -0.166 4.391 4.556 0.001 0.000 0.301 300 H C 2.533 177.973 175.328 0.187 0.000 1.074 300 H CA 1.438 57.599 56.048 0.187 0.000 1.354 300 H CB 0.348 30.200 29.762 0.149 0.000 1.397 300 H HN 0.193 nan 8.280 nan 0.000 0.516 301 R N 0.034 120.610 120.500 0.128 0.000 2.070 301 R HA -0.148 4.193 4.340 0.001 0.000 0.233 301 R C 1.061 177.421 176.300 0.100 0.000 1.137 301 R CA 1.153 57.279 56.100 0.044 0.000 0.945 301 R CB -0.557 29.788 30.300 0.075 0.000 0.845 301 R HN 0.278 nan 8.270 nan 0.000 0.430 305 K N 1.701 122.098 120.400 -0.005 0.000 2.009 305 K HA -0.073 4.247 4.320 0.001 0.000 0.210 305 K C 2.030 178.518 176.600 -0.187 0.000 1.049 305 K CA 1.434 57.678 56.287 -0.072 0.000 0.929 305 K CB -0.297 32.107 32.500 -0.160 0.000 0.714 305 K HN 0.176 nan 8.250 nan 0.000 0.440 306 L N -0.327 120.626 121.223 -0.450 0.000 1.989 306 L HA -0.247 4.093 4.340 0.001 0.000 0.211 306 L C 2.651 179.225 176.870 -0.494 0.000 1.071 306 L CA 1.634 55.994 54.840 -0.801 0.000 0.749 306 L CB -0.664 40.470 42.059 -1.543 0.000 0.890 306 L HN 0.117 nan 8.230 nan 0.000 0.431 307 Y N -0.546 119.557 120.300 -0.329 0.000 2.114 307 Y HA -0.281 4.270 4.550 0.001 0.000 0.284 307 Y C 2.183 177.926 175.900 -0.261 0.000 1.143 307 Y CA 1.638 59.598 58.100 -0.234 0.000 1.135 307 Y CB -0.459 37.839 38.460 -0.270 0.000 0.980 307 Y HN 0.059 nan 8.280 nan 0.000 0.499 308 W N -0.815 120.517 121.300 0.053 0.000 2.476 308 W HA 0.113 4.774 4.660 0.001 0.000 0.281 308 W C 2.433 178.903 176.519 -0.081 0.000 1.230 308 W CA 0.890 58.222 57.345 -0.022 0.000 1.287 308 W CB -0.502 29.004 29.460 0.077 0.000 1.108 308 W HN 0.134 nan 8.180 nan 0.000 0.567 309 G N -0.889 107.973 108.800 0.103 0.000 3.042 309 G HA2 -0.032 3.928 3.960 0.001 0.000 0.212 309 G HA3 -0.032 3.928 3.960 0.001 0.000 0.212 309 G C -0.023 174.883 174.900 0.009 0.000 1.166 309 G CA 0.022 45.150 45.100 0.047 0.000 0.767 309 G HN -0.004 nan 8.290 nan 0.000 0.546 310 N N -0.358 118.331 118.700 -0.019 0.000 2.599 310 N HA 0.248 4.989 4.740 0.001 0.000 0.283 310 N C -2.465 173.036 175.510 -0.015 0.000 1.160 310 N CA -1.258 51.809 53.050 0.027 0.000 0.869 310 N CB 2.318 40.891 38.487 0.144 0.000 1.448 310 N HN -0.275 nan 8.380 nan 0.000 0.535 311 P HA -0.084 nan 4.420 nan 0.000 0.220 311 P C 0.937 178.162 177.300 -0.125 0.000 1.144 311 P CA 1.112 64.152 63.100 -0.099 0.000 0.800 311 P CB 0.390 32.046 31.700 -0.072 0.000 0.772 312 A N -1.889 120.857 122.820 -0.124 0.000 1.969 312 A HA -0.135 4.185 4.320 0.001 0.000 0.218 312 A C 1.789 179.148 177.584 -0.375 0.000 1.169 312 A CA 1.280 53.168 52.037 -0.248 0.000 0.635 312 A CB -1.505 17.305 19.000 -0.316 0.000 0.810 312 A HN 0.126 nan 8.150 nan 0.000 0.445 313 F N -0.410 119.359 119.950 -0.302 0.000 2.270 313 F HA 0.085 4.612 4.527 0.001 0.000 0.295 313 F C 2.250 177.882 175.800 -0.281 0.000 1.087 313 F CA 1.501 59.253 58.000 -0.412 0.000 1.365 313 F CB -0.020 38.513 39.000 -0.778 0.000 1.056 313 F HN 0.117 nan 8.300 nan 0.000 0.506 314 K N 0.464 120.719 120.400 -0.242 0.000 2.007 314 K HA -0.131 4.189 4.320 0.001 0.000 0.206 314 K C 1.387 177.802 176.600 -0.309 0.000 1.047 314 K CA 1.749 57.719 56.287 -0.528 0.000 0.937 314 K CB -0.132 31.895 32.500 -0.790 0.000 0.718 314 K HN 0.006 nan 8.250 nan 0.000 0.438 315 D N 0.029 120.295 120.400 -0.224 0.000 2.264 315 D HA -0.101 4.540 4.640 0.001 0.000 0.208 315 D C 1.474 177.675 176.300 -0.166 0.000 0.966 315 D CA 1.457 55.351 54.000 -0.177 0.000 0.864 315 D CB -0.043 40.683 40.800 -0.124 0.000 0.933 315 D HN 0.457 nan 8.370 nan 0.000 0.499 316 T N -2.912 111.570 114.554 -0.120 0.000 3.107 316 T HA 0.069 4.419 4.350 0.001 0.000 0.249 316 T C 0.944 175.600 174.700 -0.073 0.000 1.096 316 T CA -0.454 61.638 62.100 -0.012 0.000 1.012 316 T CB -0.504 68.366 68.868 0.003 0.000 0.977 316 T HN 0.067 nan 8.240 nan 0.000 0.527 317 C N 3.523 122.706 119.300 -0.195 0.000 2.206 317 C HA 0.544 5.004 4.460 0.001 0.000 0.324 317 C C -0.035 174.654 174.990 -0.501 0.000 1.120 317 C CA -1.163 57.687 59.018 -0.280 0.000 1.546 317 C CB -1.490 26.169 27.740 -0.135 0.000 2.023 317 C HN 0.483 nan 8.230 nan 0.000 0.448 318 N N 4.430 122.811 118.700 -0.531 0.000 2.609 318 N HA 0.275 5.015 4.740 0.001 0.000 0.234 318 N C 0.525 175.928 175.510 -0.178 0.000 1.001 318 N CA -0.382 52.398 53.050 -0.451 0.000 0.926 318 N CB 0.302 38.336 38.487 -0.756 0.000 1.130 318 N HN 0.604 nan 8.380 nan 0.000 0.510 319 F N 1.823 121.790 119.950 0.029 0.000 2.216 319 F HA -0.081 4.446 4.527 0.001 0.000 0.300 319 F C 1.880 177.763 175.800 0.138 0.000 1.085 319 F CA 0.874 58.914 58.000 0.067 0.000 1.326 319 F CB 0.053 39.070 39.000 0.028 0.000 1.027 319 F HN 0.461 nan 8.300 nan 0.000 0.497 320 E N -1.140 119.271 120.200 0.352 0.000 2.072 320 E HA -0.159 4.192 4.350 0.001 0.000 0.191 320 E C 2.121 178.976 176.600 0.426 0.000 0.985 320 E CA 1.248 57.869 56.400 0.369 0.000 0.801 320 E CB -0.528 29.384 29.700 0.353 0.000 0.750 320 E HN 0.489 nan 8.360 nan 0.000 0.452 321 H N -0.314 118.912 119.070 0.259 0.000 2.357 321 H HA -0.015 4.542 4.556 0.001 0.000 0.301 321 H C 2.175 177.615 175.328 0.186 0.000 1.082 321 H CA 1.124 57.279 56.048 0.177 0.000 1.342 321 H CB 0.036 29.921 29.762 0.205 0.000 1.389 321 H HN 0.139 nan 8.280 nan 0.000 0.511 322 I N 1.037 121.814 120.570 0.344 0.000 2.127 322 I HA -0.287 3.884 4.170 0.001 0.000 0.241 322 I C 2.400 178.722 176.117 0.340 0.000 1.075 322 I CA 1.484 62.984 61.300 0.333 0.000 1.334 322 I CB -0.135 38.020 38.000 0.258 0.000 1.040 322 I HN 0.174 nan 8.210 nan 0.000 0.405 323 K N -0.054 120.529 120.400 0.304 0.000 2.062 323 K HA -0.092 4.229 4.320 0.001 0.000 0.205 323 K C 2.101 178.902 176.600 0.334 0.000 1.051 323 K CA 1.718 58.207 56.287 0.336 0.000 0.941 323 K CB -0.231 32.448 32.500 0.299 0.000 0.719 323 K HN 0.305 nan 8.250 nan 0.000 0.440 324 T N 0.113 114.810 114.554 0.238 0.000 2.708 324 T HA -0.193 4.157 4.350 0.001 0.000 0.266 324 T C 1.704 176.453 174.700 0.081 0.000 1.037 324 T CA 1.765 63.952 62.100 0.146 0.000 1.146 324 T CB -0.407 68.463 68.868 0.003 0.000 0.865 324 T HN 0.388 nan 8.240 nan 0.000 0.435 325 H N 0.201 119.260 119.070 -0.018 0.000 2.267 325 H HA -0.097 4.460 4.556 0.001 0.000 0.297 325 H C 1.976 177.168 175.328 -0.227 0.000 1.080 325 H CA 1.715 57.703 56.048 -0.101 0.000 1.278 325 H CB -0.633 29.098 29.762 -0.051 0.000 1.365 325 H HN 0.445 nan 8.280 nan 0.000 0.489 326 Y N -0.850 119.120 120.300 -0.550 0.000 2.114 326 Y HA -0.146 4.405 4.550 0.001 0.000 0.284 326 Y C 2.387 177.622 175.900 -1.109 0.000 1.143 326 Y CA 1.566 59.069 58.100 -0.994 0.000 1.135 326 Y CB -0.589 37.268 38.460 -1.006 0.000 0.980 326 Y HN 0.185 nan 8.280 nan 0.000 0.499 327 F N -2.354 117.310 119.950 -0.477 0.000 2.186 327 F HA -0.212 4.316 4.527 0.001 0.000 0.299 327 F C 2.208 177.934 175.800 -0.122 0.000 1.090 327 F CA 1.307 59.111 58.000 -0.326 0.000 1.307 327 F CB -0.967 37.941 39.000 -0.154 0.000 1.019 327 F HN 0.154 nan 8.300 nan 0.000 0.489 328 W N 0.291 121.535 121.300 -0.094 0.000 2.523 328 W HA -0.061 4.600 4.660 0.001 0.000 0.278 328 W C 2.173 178.590 176.519 -0.171 0.000 1.236 328 W CA 1.376 58.668 57.345 -0.088 0.000 1.306 328 W CB -0.073 29.350 29.460 -0.063 0.000 1.101 328 W HN -0.204 nan 8.180 nan 0.000 0.577 329 S N -1.408 114.269 115.700 -0.038 0.000 2.439 329 S HA -0.035 4.436 4.470 0.001 0.000 0.224 329 S C 0.087 174.568 174.600 -0.198 0.000 1.029 329 S CA 0.432 58.537 58.200 -0.158 0.000 0.946 329 S CB -0.472 62.540 63.200 -0.313 0.000 0.797 329 S HN 0.295 nan 8.310 nan 0.000 0.504 330 H N 2.230 121.180 119.070 -0.201 0.000 2.680 330 H HA 0.183 4.740 4.556 0.001 0.000 0.224 330 H C 1.363 176.371 175.328 -0.532 0.000 1.866 330 H CA -0.105 55.693 56.048 -0.416 0.000 1.302 330 H CB -0.113 29.470 29.762 -0.299 0.000 1.709 330 H HN 0.328 nan 8.280 nan 0.000 0.537 331 T N -1.226 113.194 114.554 -0.225 0.000 2.929 331 T HA -0.221 4.129 4.350 0.001 0.000 0.271 331 T C 1.597 176.219 174.700 -0.131 0.000 1.085 331 T CA 0.768 62.761 62.100 -0.178 0.000 1.125 331 T CB -0.515 68.259 68.868 -0.156 0.000 0.874 331 T HN 0.552 nan 8.240 nan 0.000 0.494 332 F N -0.019 119.906 119.950 -0.040 0.000 2.748 332 F HA 0.460 4.987 4.527 0.001 0.000 0.299 332 F C 1.577 177.354 175.800 -0.038 0.000 1.154 332 F CA -0.380 57.579 58.000 -0.068 0.000 1.446 332 F CB -0.650 38.277 39.000 -0.121 0.000 1.112 332 F HN 0.154 nan 8.300 nan 0.000 0.584 333 I N -0.626 119.695 120.570 -0.416 0.000 3.971 333 I HA 0.107 4.277 4.170 0.001 0.000 0.303 333 I C 0.142 176.209 176.117 -0.084 0.000 1.233 333 I CA 0.137 61.303 61.300 -0.225 0.000 1.346 333 I CB 0.223 38.018 38.000 -0.340 0.000 1.273 333 I HN 0.057 nan 8.210 nan 0.000 0.448 334 N N 0.967 119.630 118.700 -0.061 0.000 2.750 334 N HA 0.246 4.986 4.740 0.001 0.000 0.253 334 N C -2.169 173.306 175.510 -0.059 0.000 1.408 334 N CA -1.858 51.211 53.050 0.031 0.000 0.780 334 N CB 1.020 39.633 38.487 0.211 0.000 1.191 334 N HN -0.198 nan 8.380 nan 0.000 0.511 335 P HA -0.143 nan 4.420 nan 0.000 0.216 335 P C 0.467 177.565 177.300 -0.336 0.000 1.150 335 P CA 1.347 64.287 63.100 -0.267 0.000 0.843 335 P CB 0.130 31.613 31.700 -0.362 0.000 0.787 336 H N -1.597 117.439 119.070 -0.057 0.000 2.539 336 H HA 0.275 4.832 4.556 0.001 0.000 0.269 336 H C 0.596 175.874 175.328 -0.082 0.000 0.980 336 H CA 0.300 56.310 56.048 -0.064 0.000 1.152 336 H CB 0.011 29.754 29.762 -0.033 0.000 1.407 336 H HN 0.086 nan 8.280 nan 0.000 0.564 337 R N -0.249 120.230 120.500 -0.034 0.000 3.953 337 R HA -0.148 4.192 4.340 0.001 0.000 0.340 337 R C -0.207 176.139 176.300 0.077 0.000 1.195 337 R CA 0.424 56.472 56.100 -0.087 0.000 0.929 337 R CB -2.360 27.698 30.300 -0.404 0.000 1.402 337 R HN 0.244 nan 8.270 nan 0.000 0.540 338 I N 1.379 121.999 120.570 0.083 0.000 2.588 338 I HA 0.064 4.234 4.170 0.001 0.000 0.283 338 I C 0.916 177.006 176.117 -0.046 0.000 1.119 338 I CA -0.149 61.176 61.300 0.042 0.000 1.419 338 I CB 0.998 39.005 38.000 0.013 0.000 1.394 338 I HN -0.193 nan 8.210 nan 0.000 0.562 339 V N 7.935 127.791 119.914 -0.097 0.000 2.333 339 V HA 0.240 4.360 4.120 0.001 0.000 0.274 339 V C -1.971 173.874 176.094 -0.414 0.000 1.028 339 V CA -1.665 60.451 62.300 -0.307 0.000 0.851 339 V CB 0.615 32.412 31.823 -0.044 0.000 1.000 339 V HN 0.626 nan 8.190 nan 0.000 0.456 340 P HA 0.207 nan 4.420 nan 0.000 0.266 340 P C 1.047 178.178 177.300 -0.281 0.000 1.195 340 P CA 0.062 62.895 63.100 -0.445 0.000 0.768 340 P CB 0.887 32.270 31.700 -0.528 0.000 0.838 341 I N 0.543 121.013 120.570 -0.166 0.000 2.353 341 I HA -0.048 4.122 4.170 0.001 0.000 0.248 341 I C 1.534 177.592 176.117 -0.099 0.000 1.119 341 I CA 0.976 62.212 61.300 -0.106 0.000 1.417 341 I CB -0.520 37.437 38.000 -0.072 0.000 1.078 341 I HN 0.450 nan 8.210 nan 0.000 0.421 342 G N 1.115 109.853 108.800 -0.104 0.000 2.547 342 G HA2 0.372 4.332 3.960 0.001 0.000 0.291 342 G HA3 0.372 4.332 3.960 0.001 0.000 0.291 342 G C -2.488 172.361 174.900 -0.085 0.000 1.211 342 G CA -0.744 44.306 45.100 -0.083 0.000 0.950 342 G HN -0.017 nan 8.290 nan 0.000 0.504 343 P HA 0.365 nan 4.420 nan 0.000 0.276 343 P C -0.674 176.579 177.300 -0.079 0.000 1.244 343 P CA -0.300 62.762 63.100 -0.063 0.000 0.801 343 P CB 1.479 33.150 31.700 -0.049 0.000 1.006 344 I N 2.823 123.358 120.570 -0.058 0.000 2.378 344 I HA 0.328 4.498 4.170 0.001 0.000 0.291 344 I C -1.517 174.578 176.117 -0.036 0.000 0.992 344 I CA -2.015 59.253 61.300 -0.054 0.000 1.154 344 I CB 1.600 39.578 38.000 -0.036 0.000 1.315 344 I HN 0.322 nan 8.210 nan 0.000 0.448 345 P HA 0.316 nan 4.420 nan 0.000 0.281 345 P C -0.091 177.107 177.300 -0.170 0.000 1.281 345 P CA -0.403 62.654 63.100 -0.070 0.000 0.811 345 P CB 1.147 32.841 31.700 -0.010 0.000 1.154 346 D N -0.586 119.623 120.400 -0.318 0.000 2.133 346 D HA -0.093 4.547 4.640 0.001 0.000 0.195 346 D C 0.741 176.662 176.300 -0.632 0.000 0.997 346 D CA 1.592 55.179 54.000 -0.688 0.000 0.840 346 D CB 0.105 40.087 40.800 -1.362 0.000 0.947 346 D HN 0.326 nan 8.370 nan 0.000 0.452 347 I N -0.242 120.090 120.570 -0.397 0.000 2.692 347 I HA 0.168 4.338 4.170 0.001 0.000 0.293 347 I C -1.202 174.986 176.117 0.119 0.000 1.200 347 I CA -0.714 60.487 61.300 -0.166 0.000 1.036 347 I CB 1.711 39.485 38.000 -0.377 0.000 1.258 347 I HN -0.264 nan 8.210 nan 0.000 0.421 348 L N 7.913 129.271 121.223 0.226 0.000 2.436 348 L HA 0.427 4.767 4.340 0.001 0.000 0.265 348 L C -2.111 174.981 176.870 0.370 0.000 1.168 348 L CA -1.395 53.601 54.840 0.261 0.000 0.815 348 L CB 0.371 42.589 42.059 0.265 0.000 1.109 348 L HN 0.431 nan 8.230 nan 0.000 0.462 349 P HA 0.109 nan 4.420 nan 0.000 0.273 349 P C -0.552 176.621 177.300 -0.211 0.000 1.250 349 P CA -0.506 62.417 63.100 -0.295 0.000 0.793 349 P CB 0.454 31.937 31.700 -0.362 0.000 1.011 350 L N 1.226 122.201 121.223 -0.413 0.000 2.506 350 L HA 0.019 4.360 4.340 0.001 0.000 0.281 350 L C 1.115 177.908 176.870 -0.128 0.000 1.228 350 L CA 0.284 55.019 54.840 -0.175 0.000 0.850 350 L CB -0.116 41.844 42.059 -0.165 0.000 1.110 350 L HN 0.369 nan 8.230 nan 0.000 0.496 351 D N 0.000 120.354 120.400 -0.077 0.000 6.856 351 D HA 0.000 4.640 4.640 0.001 0.000 0.175 351 D CA 0.000 53.970 54.000 -0.050 0.000 0.868 351 D CB 0.000 40.785 40.800 -0.026 0.000 0.688 351 D HN 0.000 nan 8.370 nan 0.000 0.683