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 3oz9_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGTE LMKPGSSVKI ScKATGYRFS SYWVEWVKQR PGHGLEWIGK DATA SEQUENCE IPGIGSTSYN EKFKGKATFT ADTSSNTAYM QLTSEDSAVY YcARGYYGPF DATA SEQUENCE AYWGQGTLVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 1 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 1 Q CB 0.000 28.749 28.738 0.018 0.000 1.108 2 V N 2.603 122.455 119.914 -0.103 0.000 2.521 2 V HA 0.190 4.310 4.120 -0.001 0.000 0.286 2 V C -0.270 175.732 176.094 -0.152 0.000 1.034 2 V CA 0.648 62.808 62.300 -0.233 0.000 1.045 2 V CB 0.853 32.161 31.823 -0.858 0.000 0.974 2 V HN 0.311 nan 8.190 nan 0.000 0.480 3 Q N 4.485 124.239 119.800 -0.075 0.000 2.345 3 Q HA 0.639 4.979 4.340 -0.001 0.000 0.275 3 Q C -1.896 174.093 176.000 -0.019 0.000 1.063 3 Q CA -0.786 54.999 55.803 -0.029 0.000 0.819 3 Q CB 2.170 30.900 28.738 -0.015 0.000 1.356 3 Q HN 0.709 nan 8.270 nan 0.000 0.418 4 L N 3.186 124.408 121.223 -0.002 0.000 2.319 4 L HA 0.474 4.813 4.340 -0.001 0.000 0.281 4 L C -0.836 176.030 176.870 -0.007 0.000 1.005 4 L CA -0.755 54.074 54.840 -0.019 0.000 0.828 4 L CB 1.859 43.894 42.059 -0.041 0.000 1.227 4 L HN 0.581 nan 8.230 nan 0.000 0.415 5 Q N 3.388 123.170 119.800 -0.030 0.000 2.341 5 Q HA 0.373 4.712 4.340 -0.001 0.000 0.268 5 Q C -1.170 174.824 176.000 -0.010 0.000 1.013 5 Q CA -0.310 55.486 55.803 -0.013 0.000 0.798 5 Q CB 1.564 30.285 28.738 -0.029 0.000 1.253 5 Q HN 0.505 nan 8.270 nan 0.000 0.457 6 Q N 1.287 121.102 119.800 0.023 0.000 2.205 6 Q HA 0.539 4.878 4.340 -0.001 0.000 0.249 6 Q C -0.203 175.825 176.000 0.045 0.000 0.948 6 Q CA -0.742 55.091 55.803 0.049 0.000 0.895 6 Q CB 1.480 30.270 28.738 0.086 0.000 1.249 6 Q HN 0.864 nan 8.270 nan 0.000 0.458 7 S N -0.083 115.655 115.700 0.063 0.000 2.596 7 S HA 0.384 4.854 4.470 -0.001 0.000 0.260 7 S C 0.514 175.140 174.600 0.044 0.000 1.336 7 S CA -0.528 57.703 58.200 0.052 0.000 0.993 7 S CB 0.527 63.769 63.200 0.070 0.000 0.923 7 S HN 0.702 nan 8.310 nan 0.000 0.567 8 G N -0.076 108.740 108.800 0.027 0.000 2.621 8 G HA2 0.454 4.414 3.960 -0.001 0.000 0.271 8 G HA3 0.454 4.414 3.960 -0.001 0.000 0.271 8 G C -0.219 174.687 174.900 0.011 0.000 1.236 8 G CA -0.776 44.331 45.100 0.011 0.000 0.958 8 G HN 0.800 nan 8.290 nan 0.000 0.512 9 T N 1.229 115.779 114.554 -0.007 0.000 2.946 9 T HA 0.186 4.536 4.350 -0.001 0.000 0.312 9 T C -0.066 174.629 174.700 -0.008 0.000 1.066 9 T CA 0.544 62.638 62.100 -0.011 0.000 1.138 9 T CB 0.455 69.300 68.868 -0.038 0.000 1.014 9 T HN 0.409 nan 8.240 nan 0.000 0.544 10 E N 1.257 121.461 120.200 0.007 0.000 2.256 10 E HA 0.544 4.894 4.350 -0.001 0.000 0.267 10 E C -1.039 175.570 176.600 0.013 0.000 0.892 10 E CA -0.930 55.477 56.400 0.012 0.000 0.775 10 E CB 2.715 32.429 29.700 0.024 0.000 1.207 10 E HN 0.326 nan 8.360 nan 0.000 0.420 11 L N 2.680 123.915 121.223 0.019 0.000 2.409 11 L HA 0.519 4.858 4.340 -0.001 0.000 0.272 11 L C -1.440 175.468 176.870 0.063 0.000 0.980 11 L CA -0.243 54.625 54.840 0.046 0.000 0.826 11 L CB 1.307 43.394 42.059 0.047 0.000 1.268 11 L HN 0.428 nan 8.230 nan 0.000 0.407 12 M N 3.594 123.239 119.600 0.076 0.000 2.501 12 M HA 0.469 4.949 4.480 -0.001 0.000 0.293 12 M C -0.672 175.673 176.300 0.074 0.000 1.192 12 M CA -0.637 54.700 55.300 0.061 0.000 0.886 12 M CB 2.465 35.088 32.600 0.038 0.000 1.710 12 M HN 0.534 nan 8.290 nan 0.000 0.457 13 K N 1.500 121.934 120.400 0.057 0.000 2.126 13 K HA 0.456 4.776 4.320 -0.001 0.000 0.257 13 K C -2.373 174.251 176.600 0.040 0.000 1.007 13 K CA -1.477 54.842 56.287 0.053 0.000 0.928 13 K CB 0.105 32.628 32.500 0.039 0.000 1.013 13 K HN 0.247 nan 8.250 nan 0.000 0.473 14 P HA -0.064 nan 4.420 nan 0.000 0.266 14 P C 0.520 177.829 177.300 0.015 0.000 1.195 14 P CA 0.872 63.988 63.100 0.027 0.000 0.768 14 P CB 0.540 32.254 31.700 0.023 0.000 0.838 15 G N 1.357 110.163 108.800 0.009 0.000 2.241 15 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.244 15 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.244 15 G C 0.582 175.479 174.900 -0.006 0.000 0.998 15 G CA 0.435 45.534 45.100 -0.001 0.000 0.621 15 G HN 0.773 nan 8.290 nan 0.000 0.519 16 S N -0.550 115.149 115.700 -0.001 0.000 2.607 16 S HA 0.843 5.313 4.470 -0.001 0.000 0.272 16 S C 0.284 174.873 174.600 -0.019 0.000 1.166 16 S CA 0.593 58.788 58.200 -0.008 0.000 1.021 16 S CB 1.801 65.002 63.200 0.000 0.000 1.113 16 S HN 0.931 nan 8.310 nan 0.000 0.531 17 S N -1.075 114.609 115.700 -0.026 0.000 2.599 17 S HA 0.778 5.248 4.470 -0.001 0.000 0.287 17 S C -1.359 173.214 174.600 -0.045 0.000 1.105 17 S CA -0.653 57.520 58.200 -0.045 0.000 0.899 17 S CB 1.694 64.859 63.200 -0.058 0.000 1.100 17 S HN 0.854 nan 8.310 nan 0.000 0.482 18 V N 1.563 121.436 119.914 -0.068 0.000 2.925 18 V HA 0.733 4.852 4.120 -0.001 0.000 0.311 18 V C -1.518 174.520 176.094 -0.092 0.000 1.104 18 V CA -0.716 61.545 62.300 -0.065 0.000 0.954 18 V CB 2.072 33.858 31.823 -0.061 0.000 1.022 18 V HN 0.839 nan 8.190 nan 0.000 0.427 19 K N 5.677 126.042 120.400 -0.059 0.000 2.502 19 K HA 0.649 4.968 4.320 -0.001 0.000 0.254 19 K C -1.394 175.219 176.600 0.022 0.000 0.947 19 K CA -0.452 55.811 56.287 -0.040 0.000 0.834 19 K CB 1.349 33.831 32.500 -0.030 0.000 1.112 19 K HN 0.690 nan 8.250 nan 0.000 0.427 20 I N 3.376 123.942 120.570 -0.008 0.000 2.392 20 I HA 0.253 4.423 4.170 -0.001 0.000 0.295 20 I C 0.048 176.275 176.117 0.182 0.000 0.985 20 I CA -0.586 60.754 61.300 0.067 0.000 1.221 20 I CB 1.924 39.943 38.000 0.033 0.000 1.366 20 I HN 0.667 nan 8.210 nan 0.000 0.467 21 S N 4.498 120.315 115.700 0.195 0.000 2.638 21 S HA 0.602 5.072 4.470 -0.001 0.000 0.298 21 S C -0.729 173.946 174.600 0.124 0.000 1.111 21 S CA -0.746 57.502 58.200 0.079 0.000 1.027 21 S CB 1.950 65.125 63.200 -0.042 0.000 1.064 21 S HN 0.747 nan 8.310 nan 0.000 0.525 22 c N 2.669 121.282 118.600 0.023 0.000 2.547 22 c HA 0.682 5.252 4.570 -0.001 0.000 0.327 22 c C -0.629 173.381 174.090 -0.133 0.000 1.076 22 c CA -0.595 55.711 56.329 -0.038 0.000 1.390 22 c CB -0.238 42.183 42.510 -0.149 0.000 1.918 22 c HN 1.072 nan 8.230 nan 0.000 0.438 23 K N 4.489 124.802 120.400 -0.145 0.000 2.262 23 K HA 0.714 5.034 4.320 -0.001 0.000 0.282 23 K C -0.149 176.334 176.600 -0.195 0.000 1.066 23 K CA 0.096 56.256 56.287 -0.212 0.000 0.901 23 K CB 0.977 33.377 32.500 -0.166 0.000 1.089 23 K HN 0.807 nan 8.250 nan 0.000 0.476 24 A N 3.722 126.363 122.820 -0.298 0.000 2.292 24 A HA 0.606 4.926 4.320 -0.001 0.000 0.319 24 A C -0.465 176.929 177.584 -0.317 0.000 1.206 24 A CA -0.400 51.513 52.037 -0.208 0.000 0.835 24 A CB 0.497 19.452 19.000 -0.074 0.000 1.164 24 A HN 0.876 nan 8.150 nan 0.000 0.505 25 T N -1.442 113.000 114.554 -0.186 0.000 2.906 25 T HA 0.695 5.045 4.350 -0.001 0.000 0.295 25 T C 0.643 175.288 174.700 -0.092 0.000 1.075 25 T CA 0.047 62.034 62.100 -0.189 0.000 1.005 25 T CB 1.459 70.251 68.868 -0.127 0.000 1.136 25 T HN 2.362 nan 8.240 nan 0.000 0.498 26 G N 0.393 109.141 108.800 -0.086 0.000 2.175 26 G HA2 -0.070 3.889 3.960 -0.001 0.000 0.244 26 G HA3 -0.070 3.889 3.960 -0.001 0.000 0.244 26 G C -0.209 174.759 174.900 0.114 0.000 0.982 26 G CA 0.738 45.843 45.100 0.007 0.000 0.641 26 G HN 1.889 nan 8.290 nan 0.000 0.527 27 Y N -2.539 117.733 120.300 -0.046 0.000 2.750 27 Y HA 0.756 5.305 4.550 -0.001 0.000 0.335 27 Y C -0.272 175.670 175.900 0.070 0.000 1.252 27 Y CA -1.546 56.564 58.100 0.017 0.000 1.064 27 Y CB 0.509 38.965 38.460 -0.006 0.000 1.321 27 Y HN 0.194 nan 8.280 nan 0.000 0.451 28 R N 2.112 122.740 120.500 0.213 0.000 2.345 28 R HA 0.147 4.487 4.340 -0.001 0.000 0.331 28 R C 0.176 176.530 176.300 0.090 0.000 1.067 28 R CA -0.221 55.930 56.100 0.085 0.000 0.962 28 R CB -0.152 30.209 30.300 0.100 0.000 0.987 28 R HN 0.805 nan 8.270 nan 0.000 0.451 29 F N 3.097 122.870 119.950 -0.294 0.000 2.154 29 F HA -0.230 4.296 4.527 -0.001 0.000 0.301 29 F C 2.068 177.827 175.800 -0.070 0.000 1.087 29 F CA 2.323 60.155 58.000 -0.280 0.000 1.274 29 F CB -0.108 38.727 39.000 -0.275 0.000 1.009 29 F HN 0.626 nan 8.300 nan 0.000 0.485 30 S N -1.988 113.638 115.700 -0.123 0.000 2.603 30 S HA -0.012 4.458 4.470 -0.001 0.000 0.220 30 S C 1.862 176.298 174.600 -0.272 0.000 0.967 30 S CA 0.723 58.766 58.200 -0.261 0.000 0.920 30 S CB -0.441 62.663 63.200 -0.161 0.000 0.773 30 S HN 0.247 nan 8.310 nan 0.000 0.529 31 S N 0.264 115.817 115.700 -0.244 0.000 2.470 31 S HA 0.286 4.756 4.470 -0.001 0.000 0.225 31 S C -0.490 173.671 174.600 -0.733 0.000 1.006 31 S CA 0.197 58.105 58.200 -0.487 0.000 0.934 31 S CB -0.127 62.678 63.200 -0.658 0.000 0.778 31 S HN 0.693 nan 8.310 nan 0.000 0.517 32 Y N -1.536 118.688 120.300 -0.127 0.000 2.553 32 Y HA 0.466 5.015 4.550 -0.001 0.000 0.347 32 Y C -0.887 174.884 175.900 -0.216 0.000 1.019 32 Y CA -2.028 55.971 58.100 -0.167 0.000 1.032 32 Y CB 0.558 38.846 38.460 -0.286 0.000 1.284 32 Y HN 0.049 nan 8.280 nan 0.000 0.466 33 W N 1.395 122.667 121.300 -0.047 0.000 2.218 33 W HA 0.527 5.187 4.660 -0.001 0.000 0.326 33 W C -0.669 175.714 176.519 -0.227 0.000 1.276 33 W CA -0.488 56.779 57.345 -0.130 0.000 1.210 33 W CB 0.541 29.954 29.460 -0.077 0.000 1.143 33 W HN 0.081 nan 8.180 nan 0.000 0.563 34 V N 4.962 124.829 119.914 -0.079 0.000 2.385 34 V HA 0.145 4.264 4.120 -0.001 0.000 0.269 34 V C 0.303 176.151 176.094 -0.411 0.000 1.043 34 V CA -0.960 61.166 62.300 -0.290 0.000 0.906 34 V CB 0.353 32.008 31.823 -0.279 0.000 0.995 34 V HN 0.393 nan 8.190 nan 0.000 0.467 35 E N 3.441 123.283 120.200 -0.596 0.000 2.283 35 E HA 0.375 4.725 4.350 -0.001 0.000 0.271 35 E C -1.255 174.874 176.600 -0.786 0.000 1.031 35 E CA -0.358 55.712 56.400 -0.550 0.000 0.868 35 E CB 1.849 31.061 29.700 -0.812 0.000 1.094 35 E HN 0.624 nan 8.360 nan 0.000 0.401 36 W N 0.599 121.640 121.300 -0.432 0.000 2.702 36 W HA 0.458 5.118 4.660 -0.000 0.000 0.331 36 W C -0.776 175.656 176.519 -0.144 0.000 1.049 36 W CA -0.623 56.569 57.345 -0.254 0.000 1.230 36 W CB 1.562 30.902 29.460 -0.200 0.000 1.408 36 W HN 0.084 nan 8.180 nan 0.000 0.492 37 V N 2.912 123.007 119.914 0.302 0.000 2.709 37 V HA 0.451 4.571 4.120 -0.001 0.000 0.308 37 V C -0.475 175.853 176.094 0.390 0.000 1.062 37 V CA -1.549 60.970 62.300 0.365 0.000 0.901 37 V CB 1.853 33.990 31.823 0.523 0.000 1.003 37 V HN 0.437 nan 8.190 nan 0.000 0.425 38 K N 3.280 123.832 120.400 0.254 0.000 2.182 38 K HA 0.638 4.957 4.320 -0.001 0.000 0.262 38 K C -0.836 175.822 176.600 0.097 0.000 0.957 38 K CA -0.564 55.760 56.287 0.061 0.000 0.842 38 K CB 1.620 34.165 32.500 0.075 0.000 1.099 38 K HN 0.771 nan 8.250 nan 0.000 0.438 39 Q N 4.303 124.079 119.800 -0.039 0.000 2.337 39 Q HA 0.272 4.612 4.340 -0.001 0.000 0.264 39 Q C -1.377 174.594 176.000 -0.048 0.000 1.007 39 Q CA -0.732 55.107 55.803 0.060 0.000 0.727 39 Q CB 1.204 30.068 28.738 0.211 0.000 1.256 39 Q HN 0.560 nan 8.270 nan 0.000 0.467 40 R N 3.971 124.453 120.500 -0.029 0.000 2.404 40 R HA 0.281 4.620 4.340 -0.001 0.000 0.291 40 R C -1.774 174.566 176.300 0.067 0.000 1.025 40 R CA -1.834 54.222 56.100 -0.072 0.000 0.991 40 R CB 0.521 30.636 30.300 -0.309 0.000 1.053 40 R HN 0.467 nan 8.270 nan 0.000 0.479 41 P HA -0.256 nan 4.420 nan 0.000 0.223 41 P C 0.526 177.923 177.300 0.163 0.000 1.153 41 P CA 1.706 64.873 63.100 0.113 0.000 0.853 41 P CB 0.224 31.988 31.700 0.106 0.000 0.777 42 G N -3.727 105.252 108.800 0.298 0.000 5.129 42 G HA2 0.081 4.041 3.960 -0.001 0.000 0.253 42 G HA3 0.081 4.041 3.960 -0.001 0.000 0.253 42 G C -0.264 174.755 174.900 0.197 0.000 0.912 42 G CA -0.179 45.054 45.100 0.221 0.000 0.729 42 G HN 0.236 nan 8.290 nan 0.000 0.373 43 H N 0.003 119.112 119.070 0.064 0.000 2.567 43 H HA 0.465 5.021 4.556 -0.001 0.000 0.267 43 H C 1.527 176.909 175.328 0.089 0.000 1.148 43 H CA -0.425 55.669 56.048 0.076 0.000 1.031 43 H CB 0.474 30.289 29.762 0.088 0.000 1.691 43 H HN 0.593 nan 8.280 nan 0.000 0.588 44 G N 0.695 109.605 108.800 0.182 0.000 2.564 44 G HA2 -0.306 3.654 3.960 -0.001 0.000 0.273 44 G HA3 -0.306 3.654 3.960 -0.001 0.000 0.273 44 G C -0.413 174.591 174.900 0.173 0.000 1.242 44 G CA -0.048 45.137 45.100 0.142 0.000 0.951 44 G HN 0.292 nan 8.290 nan 0.000 0.564 45 L N 0.389 121.719 121.223 0.178 0.000 2.325 45 L HA 0.738 5.077 4.340 -0.001 0.000 0.278 45 L C 0.179 177.214 176.870 0.275 0.000 1.023 45 L CA -0.521 54.461 54.840 0.236 0.000 0.811 45 L CB 1.947 44.152 42.059 0.244 0.000 1.249 45 L HN 0.757 nan 8.230 nan 0.000 0.431 46 E N 1.450 121.841 120.200 0.319 0.000 2.234 46 E HA 0.206 4.556 4.350 -0.001 0.000 0.266 46 E C -1.763 175.076 176.600 0.398 0.000 0.877 46 E CA -0.746 55.876 56.400 0.369 0.000 0.758 46 E CB 1.693 31.640 29.700 0.411 0.000 1.170 46 E HN 0.457 nan 8.360 nan 0.000 0.415 47 W N 6.780 128.231 121.300 0.252 0.000 2.345 47 W HA 0.289 4.949 4.660 -0.001 0.000 0.308 47 W C -0.138 176.479 176.519 0.164 0.000 1.273 47 W CA -0.216 57.265 57.345 0.227 0.000 1.243 47 W CB 0.459 30.060 29.460 0.234 0.000 1.260 47 W HN 0.665 nan 8.180 nan 0.000 0.509 48 I N 4.749 125.012 120.570 -0.512 0.000 2.429 48 I HA 0.304 4.474 4.170 -0.001 0.000 0.247 48 I C 1.483 177.184 176.117 -0.693 0.000 1.099 48 I CA 1.035 61.923 61.300 -0.687 0.000 1.422 48 I CB -0.488 37.176 38.000 -0.560 0.000 1.112 48 I HN 0.581 nan 8.210 nan 0.000 0.430 49 G N 0.875 108.932 108.800 -1.238 0.000 2.327 49 G HA2 0.328 4.287 3.960 -0.001 0.000 0.291 49 G HA3 0.328 4.287 3.960 -0.001 0.000 0.291 49 G C -1.823 172.635 174.900 -0.737 0.000 1.290 49 G CA -0.671 43.756 45.100 -1.122 0.000 0.857 49 G HN 0.176 nan 8.290 nan 0.000 0.520 50 K N -1.210 118.975 120.400 -0.358 0.000 2.556 50 K HA 0.838 5.158 4.320 -0.001 0.000 0.274 50 K C -0.842 175.739 176.600 -0.032 0.000 0.966 50 K CA -0.972 55.196 56.287 -0.198 0.000 0.865 50 K CB 2.662 35.301 32.500 0.232 0.000 1.444 50 K HN 0.833 nan 8.250 nan 0.000 0.433 51 I N -0.338 120.258 120.570 0.044 0.000 4.020 51 I HA 0.619 4.788 4.170 -0.001 0.000 0.256 51 I C -2.818 173.206 176.117 -0.154 0.000 1.058 51 I CA -2.095 59.256 61.300 0.085 0.000 1.397 51 I CB 2.963 40.982 38.000 0.031 0.000 1.298 51 I HN 0.609 nan 8.210 nan 0.000 0.416 52 P HA 0.496 nan 4.420 nan 0.000 0.327 52 P C -0.988 176.107 177.300 -0.342 0.000 1.460 52 P CA 0.226 63.022 63.100 -0.507 0.000 1.255 52 P CB 2.653 33.678 31.700 -1.125 0.000 1.836 53 G N 1.264 109.960 108.800 -0.172 0.000 4.492 53 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.265 53 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.265 53 G C 1.092 175.933 174.900 -0.098 0.000 1.702 53 G CA 0.254 45.287 45.100 -0.112 0.000 1.266 53 G HN 0.437 nan 8.290 nan 0.000 0.643 54 I N 2.589 123.078 120.570 -0.136 0.000 2.264 54 I HA 0.137 4.307 4.170 -0.001 0.000 0.248 54 I C 2.426 178.494 176.117 -0.082 0.000 1.111 54 I CA 1.902 63.141 61.300 -0.101 0.000 1.382 54 I CB -0.565 37.363 38.000 -0.119 0.000 1.060 54 I HN 1.763 nan 8.210 nan 0.000 0.418 55 G N 0.806 109.529 108.800 -0.129 0.000 2.136 55 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.242 55 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.242 55 G C 0.312 175.197 174.900 -0.025 0.000 0.989 55 G CA 0.231 45.291 45.100 -0.066 0.000 0.682 55 G HN 0.341 nan 8.290 nan 0.000 0.522 56 S N 0.766 116.417 115.700 -0.082 0.000 2.558 56 S HA 0.511 4.981 4.470 -0.001 0.000 0.288 56 S C 0.733 175.447 174.600 0.190 0.000 1.318 56 S CA 0.809 59.046 58.200 0.062 0.000 1.056 56 S CB 1.096 64.350 63.200 0.090 0.000 0.853 56 S HN 1.339 nan 8.310 nan 0.000 0.505 57 T N -0.764 113.973 114.554 0.304 0.000 2.906 57 T HA 0.718 5.068 4.350 -0.001 0.000 0.295 57 T C -0.629 174.221 174.700 0.251 0.000 1.061 57 T CA -0.858 61.420 62.100 0.298 0.000 1.000 57 T CB 1.834 70.826 68.868 0.207 0.000 1.103 57 T HN 0.395 nan 8.240 nan 0.000 0.486 58 S N 0.932 116.696 115.700 0.106 0.000 2.614 58 S HA 0.655 5.125 4.470 -0.001 0.000 0.288 58 S C -1.894 172.680 174.600 -0.044 0.000 1.137 58 S CA -0.719 57.549 58.200 0.114 0.000 0.992 58 S CB 0.527 63.821 63.200 0.156 0.000 1.026 58 S HN 0.635 nan 8.310 nan 0.000 0.486 59 Y N 2.839 123.281 120.300 0.238 0.000 2.393 59 Y HA 0.439 4.989 4.550 -0.000 0.000 0.341 59 Y C 0.617 176.643 175.900 0.209 0.000 0.988 59 Y CA -0.975 57.211 58.100 0.143 0.000 1.078 59 Y CB 1.009 39.511 38.460 0.071 0.000 1.203 59 Y HN 0.656 nan 8.280 nan 0.000 0.453 60 N N 2.245 121.140 118.700 0.325 0.000 2.411 60 N HA -0.101 4.638 4.740 -0.001 0.000 0.261 60 N C 1.072 176.802 175.510 0.366 0.000 1.248 60 N CA 0.417 53.742 53.050 0.458 0.000 0.885 60 N CB 0.971 39.794 38.487 0.559 0.000 1.062 60 N HN 0.854 nan 8.380 nan 0.000 0.471 61 E N 3.647 124.010 120.200 0.272 0.000 2.147 61 E HA -0.259 4.090 4.350 -0.001 0.000 0.199 61 E C 1.387 178.041 176.600 0.090 0.000 1.005 61 E CA 1.649 58.146 56.400 0.162 0.000 0.810 61 E CB -0.006 29.767 29.700 0.122 0.000 0.736 61 E HN 0.715 nan 8.360 nan 0.000 0.460 62 K N -1.280 119.162 120.400 0.069 0.000 2.280 62 K HA -0.130 4.190 4.320 -0.001 0.000 0.202 62 K C 0.595 176.982 176.600 -0.355 0.000 1.047 62 K CA 1.131 57.319 56.287 -0.164 0.000 0.942 62 K CB -0.076 32.267 32.500 -0.261 0.000 0.739 62 K HN 0.197 nan 8.250 nan 0.000 0.457 63 F N 0.812 120.794 119.950 0.052 0.000 2.682 63 F HA 0.253 4.779 4.527 -0.001 0.000 0.308 63 F C -0.049 175.693 175.800 -0.096 0.000 1.093 63 F CA -0.498 57.504 58.000 0.004 0.000 1.244 63 F CB 0.548 39.572 39.000 0.040 0.000 1.052 63 F HN -0.331 nan 8.300 nan 0.000 0.573 64 K N 0.732 121.145 120.400 0.022 0.000 2.447 64 K HA 0.292 4.611 4.320 -0.001 0.000 0.281 64 K C 1.216 177.715 176.600 -0.168 0.000 1.031 64 K CA 0.945 57.138 56.287 -0.156 0.000 1.019 64 K CB 0.152 32.599 32.500 -0.088 0.000 0.918 64 K HN 0.391 nan 8.250 nan 0.000 0.476 65 G N 2.605 111.251 108.800 -0.257 0.000 2.199 65 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.254 65 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.254 65 G C 0.920 175.734 174.900 -0.143 0.000 0.982 65 G CA 0.813 45.803 45.100 -0.185 0.000 0.632 65 G HN 0.595 nan 8.290 nan 0.000 0.529 66 K N 0.627 120.956 120.400 -0.118 0.000 2.240 66 K HA 0.709 5.028 4.320 -0.001 0.000 0.202 66 K C 1.278 177.808 176.600 -0.117 0.000 1.053 66 K CA 1.527 57.779 56.287 -0.058 0.000 0.973 66 K CB 0.020 32.556 32.500 0.061 0.000 0.924 66 K HN 1.024 nan 8.250 nan 0.000 0.477 67 A N 0.277 122.993 122.820 -0.173 0.000 2.324 67 A HA 0.656 4.976 4.320 -0.001 0.000 0.330 67 A C -1.017 176.272 177.584 -0.491 0.000 1.165 67 A CA -0.477 51.359 52.037 -0.334 0.000 0.813 67 A CB 1.161 19.946 19.000 -0.359 0.000 1.197 67 A HN 0.223 nan 8.150 nan 0.000 0.484 68 T N 2.332 116.605 114.554 -0.467 0.000 2.937 68 T HA 0.553 4.903 4.350 -0.001 0.000 0.297 68 T C -1.122 173.410 174.700 -0.281 0.000 0.991 68 T CA -0.063 61.832 62.100 -0.341 0.000 0.990 68 T CB 0.299 69.046 68.868 -0.202 0.000 0.991 68 T HN 0.337 nan 8.240 nan 0.000 0.440 69 F N 2.574 122.608 119.950 0.139 0.000 2.399 69 F HA 0.698 5.224 4.527 -0.000 0.000 0.334 69 F C 1.215 177.066 175.800 0.086 0.000 1.097 69 F CA -0.886 57.126 58.000 0.020 0.000 1.076 69 F CB 1.410 40.406 39.000 -0.008 0.000 1.162 69 F HN 0.554 nan 8.300 nan 0.000 0.495 70 T N -0.634 114.117 114.554 0.328 0.000 2.865 70 T HA 0.942 5.291 4.350 -0.001 0.000 0.294 70 T C -1.136 173.776 174.700 0.353 0.000 1.119 70 T CA -1.026 61.238 62.100 0.274 0.000 1.007 70 T CB 1.974 70.954 68.868 0.187 0.000 1.225 70 T HN 0.944 nan 8.240 nan 0.000 0.515 71 A N 0.850 123.846 122.820 0.294 0.000 2.517 71 A HA 0.674 4.994 4.320 -0.001 0.000 0.297 71 A C -1.744 176.023 177.584 0.304 0.000 1.050 71 A CA -0.704 51.527 52.037 0.323 0.000 0.694 71 A CB 1.840 20.950 19.000 0.183 0.000 1.277 71 A HN 0.844 nan 8.150 nan 0.000 0.400 72 D N 2.212 122.824 120.400 0.353 0.000 2.461 72 D HA 0.359 4.999 4.640 -0.001 0.000 0.240 72 D C 1.385 177.807 176.300 0.202 0.000 1.094 72 D CA 0.421 54.567 54.000 0.244 0.000 0.868 72 D CB 1.268 42.219 40.800 0.252 0.000 1.062 72 D HN 0.520 nan 8.370 nan 0.000 0.530 73 T N -0.130 114.548 114.554 0.207 0.000 2.962 73 T HA -0.165 4.185 4.350 -0.001 0.000 0.270 73 T C 1.790 176.517 174.700 0.044 0.000 1.088 73 T CA 1.253 63.477 62.100 0.207 0.000 1.127 73 T CB -0.199 68.767 68.868 0.164 0.000 0.883 73 T HN 0.268 nan 8.240 nan 0.000 0.493 74 S N 1.973 117.689 115.700 0.025 0.000 2.453 74 S HA -0.032 4.438 4.470 -0.001 0.000 0.231 74 S C 1.981 176.548 174.600 -0.055 0.000 1.005 74 S CA 0.826 59.019 58.200 -0.012 0.000 0.949 74 S CB -0.581 62.621 63.200 0.004 0.000 0.774 74 S HN 0.729 nan 8.310 nan 0.000 0.510 75 S N 0.086 115.737 115.700 -0.082 0.000 2.629 75 S HA 0.309 4.779 4.470 -0.001 0.000 0.236 75 S C 0.208 174.618 174.600 -0.317 0.000 1.010 75 S CA -0.246 57.870 58.200 -0.140 0.000 0.981 75 S CB -0.482 62.678 63.200 -0.067 0.000 0.919 75 S HN 0.336 nan 8.310 nan 0.000 0.514 76 N N 1.453 119.857 118.700 -0.494 0.000 2.727 76 N HA -0.119 4.620 4.740 -0.001 0.000 0.249 76 N C -1.088 173.654 175.510 -1.280 0.000 1.048 76 N CA 1.409 53.717 53.050 -1.238 0.000 0.714 76 N CB -1.814 36.133 38.487 -0.900 0.000 0.959 76 N HN 0.601 nan 8.380 nan 0.000 0.544 77 T N -0.430 113.706 114.554 -0.697 0.000 2.824 77 T HA 0.770 5.120 4.350 -0.001 0.000 0.282 77 T C 0.169 174.771 174.700 -0.164 0.000 0.993 77 T CA -0.236 61.600 62.100 -0.440 0.000 0.967 77 T CB 1.946 70.568 68.868 -0.411 0.000 0.960 77 T HN 0.325 nan 8.240 nan 0.000 0.441 78 A N 2.995 125.796 122.820 -0.031 0.000 2.312 78 A HA 0.850 5.170 4.320 -0.001 0.000 0.328 78 A C -1.481 176.091 177.584 -0.018 0.000 1.158 78 A CA -0.628 51.516 52.037 0.178 0.000 0.821 78 A CB 0.631 19.850 19.000 0.366 0.000 1.170 78 A HN 0.821 nan 8.150 nan 0.000 0.490 79 Y N 0.077 120.574 120.300 0.329 0.000 2.462 79 Y HA 0.624 5.174 4.550 -0.001 0.000 0.346 79 Y C -0.008 175.824 175.900 -0.113 0.000 0.976 79 Y CA -0.586 57.597 58.100 0.139 0.000 1.044 79 Y CB 2.344 40.841 38.460 0.061 0.000 1.230 79 Y HN 0.706 nan 8.280 nan 0.000 0.455 80 M N 3.623 123.004 119.600 -0.366 0.000 2.190 80 M HA 0.402 4.881 4.480 -0.001 0.000 0.312 80 M C -1.351 174.744 176.300 -0.341 0.000 0.990 80 M CA -0.394 54.570 55.300 -0.559 0.000 0.927 80 M CB 1.641 33.456 32.600 -1.307 0.000 1.571 80 M HN 0.860 nan 8.290 nan 0.000 0.427 81 Q N 4.134 123.778 119.800 -0.260 0.000 2.204 81 Q HA 0.851 5.190 4.340 -0.001 0.000 0.254 81 Q C -1.919 173.931 176.000 -0.249 0.000 0.981 81 Q CA -0.751 54.925 55.803 -0.212 0.000 0.897 81 Q CB 1.822 30.468 28.738 -0.153 0.000 1.273 81 Q HN 0.868 nan 8.270 nan 0.000 0.464 82 L N 0.942 122.164 121.223 -0.003 0.000 2.643 82 L HA 0.420 4.760 4.340 -0.001 0.000 0.256 82 L C -0.860 176.027 176.870 0.027 0.000 0.931 82 L CA -0.638 54.213 54.840 0.017 0.000 0.895 82 L CB 2.496 44.569 42.059 0.023 0.000 1.430 82 L HN 0.906 nan 8.230 nan 0.000 0.419 83 T N -3.246 111.332 114.554 0.040 0.000 2.864 83 T HA 0.317 4.667 4.350 -0.001 0.000 0.289 83 T C 0.930 175.664 174.700 0.057 0.000 1.082 83 T CA 0.062 62.187 62.100 0.040 0.000 1.009 83 T CB 1.662 70.547 68.868 0.030 0.000 1.234 83 T HN 0.625 nan 8.240 nan 0.000 0.526 84 S N -0.074 115.658 115.700 0.053 0.000 2.442 84 S HA -0.123 4.347 4.470 -0.001 0.000 0.236 84 S C 1.420 176.055 174.600 0.058 0.000 1.007 84 S CA 0.818 59.056 58.200 0.062 0.000 0.965 84 S CB -0.691 62.541 63.200 0.054 0.000 0.773 84 S HN 0.708 nan 8.310 nan 0.000 0.504 85 E N 1.703 121.933 120.200 0.049 0.000 2.265 85 E HA -0.084 4.266 4.350 -0.001 0.000 0.196 85 E C 0.886 177.530 176.600 0.073 0.000 0.996 85 E CA 0.853 57.278 56.400 0.041 0.000 0.832 85 E CB -0.357 29.364 29.700 0.035 0.000 0.756 85 E HN 0.673 nan 8.360 nan 0.000 0.491 86 D N 0.272 120.739 120.400 0.113 0.000 2.349 86 D HA 0.020 4.659 4.640 -0.001 0.000 0.215 86 D C 0.040 176.472 176.300 0.221 0.000 1.016 86 D CA 0.153 54.275 54.000 0.204 0.000 0.870 86 D CB 0.208 41.114 40.800 0.177 0.000 0.917 86 D HN -0.128 nan 8.370 nan 0.000 0.524 87 S N 0.722 116.498 115.700 0.127 0.000 2.498 87 S HA 0.456 4.926 4.470 -0.001 0.000 0.281 87 S C 0.295 174.908 174.600 0.022 0.000 1.265 87 S CA -0.234 58.028 58.200 0.103 0.000 1.071 87 S CB 0.965 64.217 63.200 0.087 0.000 0.894 87 S HN 0.354 nan 8.310 nan 0.000 0.491 88 A N 3.169 125.973 122.820 -0.027 0.000 2.490 88 A HA 0.580 4.900 4.320 -0.001 0.000 0.292 88 A C -1.373 176.037 177.584 -0.290 0.000 1.047 88 A CA -0.736 51.158 52.037 -0.238 0.000 0.632 88 A CB 0.575 19.268 19.000 -0.512 0.000 1.323 88 A HN 0.519 nan 8.150 nan 0.000 0.448 89 V N 0.942 120.656 119.914 -0.333 0.000 2.439 89 V HA 0.492 4.612 4.120 -0.001 0.000 0.282 89 V C -1.089 174.680 176.094 -0.543 0.000 1.039 89 V CA -0.041 62.056 62.300 -0.340 0.000 0.913 89 V CB 0.713 32.368 31.823 -0.281 0.000 0.983 89 V HN 0.664 nan 8.190 nan 0.000 0.460 90 Y N 3.877 124.060 120.300 -0.195 0.000 2.352 90 Y HA 0.615 5.165 4.550 -0.001 0.000 0.339 90 Y C -0.413 175.400 175.900 -0.145 0.000 0.992 90 Y CA -0.539 57.531 58.100 -0.049 0.000 1.100 90 Y CB 1.545 40.061 38.460 0.092 0.000 1.192 90 Y HN 0.526 nan 8.280 nan 0.000 0.458 91 Y N 1.699 122.225 120.300 0.377 0.000 2.429 91 Y HA 0.521 5.071 4.550 -0.001 0.000 0.342 91 Y C 0.196 176.111 175.900 0.025 0.000 1.004 91 Y CA -1.263 56.993 58.100 0.260 0.000 1.075 91 Y CB 1.309 40.024 38.460 0.424 0.000 1.214 91 Y HN 0.719 nan 8.280 nan 0.000 0.455 92 c N 0.851 119.363 118.600 -0.147 0.000 2.364 92 c HA 1.014 5.583 4.570 -0.001 0.000 0.356 92 c C 0.115 173.867 174.090 -0.564 0.000 1.201 92 c CA -0.548 55.318 56.329 -0.772 0.000 2.227 92 c CB 0.205 41.958 42.510 -1.262 0.000 2.387 92 c HN 1.018 nan 8.230 nan 0.000 0.546 93 A N 2.140 124.464 122.820 -0.827 0.000 2.588 93 A HA 0.964 5.284 4.320 -0.001 0.000 0.290 93 A C -0.965 176.114 177.584 -0.842 0.000 1.136 93 A CA -0.682 50.780 52.037 -0.958 0.000 0.681 93 A CB 1.580 19.553 19.000 -1.711 0.000 1.282 93 A HN 1.089 nan 8.150 nan 0.000 0.421 94 R N -0.388 119.687 120.500 -0.708 0.000 2.561 94 R HA 0.535 4.874 4.340 -0.001 0.000 0.266 94 R C -0.293 175.760 176.300 -0.413 0.000 1.091 94 R CA 0.288 56.080 56.100 -0.513 0.000 0.927 94 R CB 1.919 31.963 30.300 -0.425 0.000 1.240 94 R HN 1.320 nan 8.270 nan 0.000 0.449 95 G N 1.402 109.984 108.800 -0.364 0.000 3.264 95 G HA2 0.364 4.324 3.960 -0.001 0.000 0.168 95 G HA3 0.364 4.324 3.960 -0.001 0.000 0.168 95 G C -0.932 173.577 174.900 -0.652 0.000 1.145 95 G CA -0.033 44.883 45.100 -0.307 0.000 0.855 95 G HN 0.438 nan 8.290 nan 0.000 0.629 96 Y N -1.179 119.014 120.300 -0.178 0.000 2.698 96 Y HA 0.535 5.084 4.550 -0.001 0.000 0.185 96 Y C -0.390 175.428 175.900 -0.138 0.000 1.078 96 Y CA -0.260 57.678 58.100 -0.270 0.000 1.571 96 Y CB 0.119 38.464 38.460 -0.192 0.000 1.086 96 Y HN 0.282 nan 8.280 nan 0.000 0.487 97 Y N 0.567 121.104 120.300 0.395 0.000 2.360 97 Y HA 0.477 5.026 4.550 -0.001 0.000 0.337 97 Y C 0.794 176.795 175.900 0.168 0.000 1.039 97 Y CA -0.483 57.783 58.100 0.277 0.000 1.109 97 Y CB 1.099 39.693 38.460 0.223 0.000 1.201 97 Y HN 0.677 nan 8.280 nan 0.000 0.458 98 G N 3.330 112.303 108.800 0.288 0.000 2.641 98 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.254 98 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.254 98 G C -2.755 172.158 174.900 0.022 0.000 1.315 98 G CA -1.346 43.825 45.100 0.118 0.000 0.907 98 G HN 0.512 nan 8.290 nan 0.000 0.572 99 P HA 0.389 nan 4.420 nan 0.000 0.261 99 P C -0.525 176.755 177.300 -0.032 0.000 1.183 99 P CA 0.455 63.503 63.100 -0.085 0.000 0.761 99 P CB 0.032 31.674 31.700 -0.096 0.000 0.785 100 F N 1.702 121.606 119.950 -0.075 0.000 2.824 100 F HA 0.394 4.921 4.527 -0.001 0.000 0.375 100 F C 0.980 176.704 175.800 -0.127 0.000 1.190 100 F CA -1.632 56.241 58.000 -0.212 0.000 1.180 100 F CB 0.246 39.011 39.000 -0.392 0.000 1.477 100 F HN 0.290 nan 8.300 nan 0.000 0.542 101 A N 1.912 124.669 122.820 -0.104 0.000 1.970 101 A HA 0.034 4.354 4.320 -0.001 0.000 0.216 101 A C -0.127 177.117 177.584 -0.566 0.000 1.170 101 A CA 1.277 53.093 52.037 -0.369 0.000 0.645 101 A CB -0.252 18.389 19.000 -0.599 0.000 0.816 101 A HN 0.436 nan 8.150 nan 0.000 0.447 102 Y N -2.772 117.470 120.300 -0.097 0.000 2.409 102 Y HA 0.537 5.087 4.550 -0.001 0.000 0.343 102 Y C -0.914 174.878 175.900 -0.180 0.000 0.973 102 Y CA -1.199 56.856 58.100 -0.076 0.000 1.064 102 Y CB 1.137 39.468 38.460 -0.214 0.000 1.207 102 Y HN 0.252 nan 8.280 nan 0.000 0.452 103 W N 0.775 122.098 121.300 0.039 0.000 2.915 103 W HA 0.675 5.334 4.660 -0.001 0.000 0.337 103 W C 0.342 176.876 176.519 0.024 0.000 1.102 103 W CA -1.187 56.149 57.345 -0.016 0.000 1.224 103 W CB 1.742 31.159 29.460 -0.072 0.000 1.416 103 W HN 0.744 nan 8.180 nan 0.000 0.503 104 G N 1.497 110.433 108.800 0.228 0.000 2.684 104 G HA2 0.164 4.123 3.960 -0.001 0.000 0.255 104 G HA3 0.164 4.123 3.960 -0.001 0.000 0.255 104 G C 0.701 175.795 174.900 0.324 0.000 1.219 104 G CA -0.329 44.890 45.100 0.198 0.000 0.901 104 G HN 0.554 nan 8.290 nan 0.000 0.548 105 Q N -0.120 119.815 119.800 0.225 0.000 2.451 105 Q HA 0.241 4.580 4.340 -0.001 0.000 0.206 105 Q C 0.811 176.961 176.000 0.251 0.000 0.947 105 Q CA 0.924 56.861 55.803 0.224 0.000 0.937 105 Q CB -0.308 28.502 28.738 0.120 0.000 1.025 105 Q HN 1.802 nan 8.270 nan 0.000 0.511 106 G N 0.240 109.158 108.800 0.196 0.000 2.692 106 G HA2 -0.142 3.818 3.960 -0.001 0.000 0.686 106 G HA3 -0.142 3.818 3.960 -0.001 0.000 0.686 106 G C -0.924 173.929 174.900 -0.078 0.000 1.243 106 G CA -0.254 44.736 45.100 -0.184 0.000 0.782 106 G HN 0.207 nan 8.290 nan 0.000 0.625 107 T N 1.731 116.235 114.554 -0.084 0.000 2.890 107 T HA 0.500 4.850 4.350 -0.001 0.000 0.295 107 T C -0.059 174.661 174.700 0.032 0.000 0.993 107 T CA -0.452 61.663 62.100 0.024 0.000 0.979 107 T CB 1.557 70.492 68.868 0.111 0.000 0.967 107 T HN 1.121 nan 8.240 nan 0.000 0.441 108 L N 5.455 126.683 121.223 0.008 0.000 2.319 108 L HA 0.587 4.927 4.340 -0.001 0.000 0.280 108 L C -0.797 176.112 176.870 0.066 0.000 1.099 108 L CA 0.079 54.927 54.840 0.013 0.000 0.828 108 L CB 0.459 42.506 42.059 -0.020 0.000 1.150 108 L HN 0.425 nan 8.230 nan 0.000 0.442 109 V N 4.608 124.596 119.914 0.125 0.000 2.409 109 V HA 0.466 4.585 4.120 -0.001 0.000 0.291 109 V C 0.063 176.223 176.094 0.111 0.000 1.020 109 V CA -0.501 61.884 62.300 0.142 0.000 0.848 109 V CB 1.680 33.657 31.823 0.257 0.000 0.990 109 V HN 0.851 nan 8.190 nan 0.000 0.430 110 T N 4.589 119.189 114.554 0.077 0.000 2.771 110 T HA 0.521 4.871 4.350 -0.001 0.000 0.281 110 T C -0.295 174.476 174.700 0.118 0.000 0.982 110 T CA -0.331 61.824 62.100 0.091 0.000 0.978 110 T CB 1.500 70.394 68.868 0.042 0.000 0.930 110 T HN 0.340 nan 8.240 nan 0.000 0.447 111 V N 3.436 123.429 119.914 0.132 0.000 2.347 111 V HA 0.756 4.876 4.120 -0.001 0.000 0.280 111 V C 0.092 176.274 176.094 0.147 0.000 1.021 111 V CA -0.384 61.990 62.300 0.122 0.000 0.847 111 V CB 1.101 32.982 31.823 0.097 0.000 0.990 111 V HN 0.930 nan 8.190 nan 0.000 0.444 112 S N 2.703 118.500 115.700 0.163 0.000 2.552 112 S HA 0.352 4.821 4.470 -0.001 0.000 0.272 112 S C 0.680 175.345 174.600 0.108 0.000 1.150 112 S CA 0.143 58.439 58.200 0.160 0.000 0.849 112 S CB 2.106 65.498 63.200 0.319 0.000 1.113 112 S HN 0.939 nan 8.310 nan 0.000 0.458 113 S N 2.066 117.785 115.700 0.032 0.000 2.558 113 S HA 0.440 4.910 4.470 -0.001 0.000 0.217 113 S C 0.871 175.449 174.600 -0.036 0.000 0.975 113 S CA 0.286 58.490 58.200 0.007 0.000 0.912 113 S CB -0.254 62.939 63.200 -0.013 0.000 0.776 113 S HN 1.180 nan 8.310 nan 0.000 0.526 114 A N 1.679 124.422 122.820 -0.127 0.000 2.386 114 A HA 0.579 4.898 4.320 -0.001 0.000 0.248 114 A C 0.241 177.749 177.584 -0.127 0.000 1.082 114 A CA -0.333 51.517 52.037 -0.312 0.000 0.789 114 A CB 0.224 18.691 19.000 -0.889 0.000 1.025 114 A HN 0.295 nan 8.150 nan 0.000 0.490 115 K N 0.621 120.970 120.400 -0.085 0.000 2.118 115 K HA 0.418 4.738 4.320 -0.001 0.000 0.267 115 K C -0.065 176.673 176.600 0.231 0.000 0.991 115 K CA -0.057 56.278 56.287 0.080 0.000 0.916 115 K CB 0.659 33.187 32.500 0.047 0.000 1.041 115 K HN 0.636 nan 8.250 nan 0.000 0.455 116 T N 2.986 117.710 114.554 0.282 0.000 2.902 116 T HA 0.174 4.524 4.350 -0.001 0.000 0.301 116 T C -0.480 174.384 174.700 0.272 0.000 1.012 116 T CA 0.381 62.682 62.100 0.335 0.000 1.151 116 T CB 0.084 69.085 68.868 0.223 0.000 0.946 116 T HN 0.522 nan 8.240 nan 0.000 0.542 117 T N 2.550 117.304 114.554 0.334 0.000 2.971 117 T HA 0.610 4.959 4.350 -0.001 0.000 0.304 117 T C -0.087 174.743 174.700 0.216 0.000 1.038 117 T CA -0.722 61.514 62.100 0.226 0.000 1.007 117 T CB 1.571 70.543 68.868 0.175 0.000 1.055 117 T HN 0.733 nan 8.240 nan 0.000 0.451 118 A N 4.674 127.588 122.820 0.156 0.000 2.371 118 A HA 0.699 5.019 4.320 -0.001 0.000 0.257 118 A C -2.234 175.359 177.584 0.015 0.000 1.089 118 A CA -1.311 50.790 52.037 0.107 0.000 0.794 118 A CB -0.223 18.835 19.000 0.098 0.000 1.029 118 A HN 0.538 nan 8.150 nan 0.000 0.488 119 P HA 0.236 nan 4.420 nan 0.000 0.277 119 P C -0.529 176.708 177.300 -0.105 0.000 1.240 119 P CA -0.194 62.863 63.100 -0.071 0.000 0.798 119 P CB 1.015 32.582 31.700 -0.221 0.000 0.979 120 S N 0.422 116.030 115.700 -0.154 0.000 2.508 120 S HA 0.416 4.886 4.470 -0.001 0.000 0.284 120 S C -0.117 174.143 174.600 -0.566 0.000 1.192 120 S CA -0.583 57.407 58.200 -0.349 0.000 1.070 120 S CB 0.780 63.753 63.200 -0.378 0.000 1.004 120 S HN 0.203 nan 8.310 nan 0.000 0.493 121 V N 4.151 123.724 119.914 -0.567 0.000 2.409 121 V HA 0.433 4.553 4.120 -0.001 0.000 0.291 121 V C -1.508 174.347 176.094 -0.399 0.000 1.020 121 V CA -0.687 61.358 62.300 -0.425 0.000 0.848 121 V CB 0.750 32.438 31.823 -0.226 0.000 0.990 121 V HN 0.783 nan 8.190 nan 0.000 0.430 122 Y N 5.942 126.251 120.300 0.015 0.000 2.364 122 Y HA 0.557 5.107 4.550 -0.001 0.000 0.340 122 Y C -2.237 173.687 175.900 0.041 0.000 0.975 122 Y CA -3.398 54.720 58.100 0.030 0.000 1.089 122 Y CB 1.906 40.388 38.460 0.036 0.000 1.192 122 Y HN 0.413 nan 8.280 nan 0.000 0.454 123 P HA 0.211 nan 4.420 nan 0.000 0.276 123 P C -0.862 176.535 177.300 0.163 0.000 1.230 123 P CA -0.086 63.116 63.100 0.170 0.000 0.776 123 P CB 1.319 33.115 31.700 0.159 0.000 0.888 124 L N 2.565 123.880 121.223 0.154 0.000 2.313 124 L HA 0.557 4.896 4.340 -0.001 0.000 0.273 124 L C 0.621 177.527 176.870 0.060 0.000 1.028 124 L CA -0.725 54.180 54.840 0.108 0.000 0.871 124 L CB 1.095 43.221 42.059 0.111 0.000 1.242 124 L HN 0.356 nan 8.230 nan 0.000 0.434 125 A N 4.741 127.601 122.820 0.067 0.000 2.303 125 A HA 0.851 5.170 4.320 -0.001 0.000 0.317 125 A C -2.405 175.208 177.584 0.047 0.000 1.149 125 A CA -1.522 50.549 52.037 0.057 0.000 0.822 125 A CB 0.459 19.563 19.000 0.173 0.000 1.131 125 A HN 0.380 nan 8.150 nan 0.000 0.493 126 P HA 0.227 nan 4.420 nan 0.000 0.269 126 P C 0.165 177.508 177.300 0.072 0.000 1.215 126 P CA -0.227 62.898 63.100 0.043 0.000 0.780 126 P CB 0.297 32.033 31.700 0.061 0.000 0.898 127 V N 0.357 120.300 119.914 0.049 0.000 2.928 127 V HA -0.043 4.076 4.120 -0.001 0.000 0.307 127 V C 0.320 176.450 176.094 0.059 0.000 1.105 127 V CA -0.697 61.631 62.300 0.046 0.000 1.223 127 V CB -0.796 31.046 31.823 0.031 0.000 0.930 127 V HN 0.588 nan 8.190 nan 0.000 0.499 128 C N 4.968 124.299 119.300 0.052 0.000 2.746 128 C HA 0.570 5.030 4.460 -0.001 0.000 0.403 128 C C 1.533 176.550 174.990 0.045 0.000 1.270 128 C CA 0.989 60.037 59.018 0.051 0.000 1.978 128 C CB -1.092 26.670 27.740 0.037 0.000 2.724 128 C HN 2.066 nan 8.230 nan 0.000 0.678 129 G N 2.847 111.673 108.800 0.043 0.000 2.545 129 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.216 129 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.216 129 G C -1.033 173.894 174.900 0.046 0.000 1.314 129 G CA 0.013 45.135 45.100 0.036 0.000 0.906 129 G HN 0.704 nan 8.290 nan 0.000 0.563 134 T N 1.570 116.140 114.554 0.027 0.000 2.800 134 T HA 0.417 4.766 4.350 -0.001 0.000 0.283 134 T C 1.265 175.977 174.700 0.020 0.000 0.999 134 T CA 0.726 62.838 62.100 0.020 0.000 1.176 134 T CB -0.313 68.564 68.868 0.014 0.000 0.973 134 T HN 1.710 nan 8.240 nan 0.000 0.519 135 G N 3.361 112.172 108.800 0.019 0.000 2.552 135 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.265 135 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.265 135 G C 0.794 175.708 174.900 0.022 0.000 1.234 135 G CA 0.631 45.741 45.100 0.017 0.000 0.944 135 G HN 2.075 nan 8.290 nan 0.000 0.568 136 S N -1.142 114.570 115.700 0.020 0.000 2.554 136 S HA 0.650 5.119 4.470 -0.001 0.000 0.226 136 S C 0.672 175.287 174.600 0.026 0.000 0.980 136 S CA 1.065 59.280 58.200 0.024 0.000 0.939 136 S CB 0.492 63.702 63.200 0.018 0.000 0.832 136 S HN 1.124 nan 8.310 nan 0.000 0.486 137 S N 0.552 116.264 115.700 0.021 0.000 2.607 137 S HA 0.791 5.261 4.470 -0.001 0.000 0.303 137 S C -1.155 173.454 174.600 0.014 0.000 1.086 137 S CA -0.592 57.616 58.200 0.013 0.000 0.995 137 S CB 1.986 65.184 63.200 -0.004 0.000 1.084 137 S HN 0.389 nan 8.310 nan 0.000 0.507 138 V N 1.860 121.770 119.914 -0.005 0.000 2.789 138 V HA 0.713 4.833 4.120 -0.001 0.000 0.311 138 V C -1.039 174.980 176.094 -0.124 0.000 1.073 138 V CA -0.183 62.099 62.300 -0.031 0.000 0.921 138 V CB 2.282 34.125 31.823 0.034 0.000 1.009 138 V HN 0.873 nan 8.190 nan 0.000 0.426 139 T N 7.742 122.215 114.554 -0.135 0.000 2.779 139 T HA 0.653 5.003 4.350 -0.001 0.000 0.280 139 T C -0.446 174.111 174.700 -0.238 0.000 0.987 139 T CA -0.187 61.811 62.100 -0.170 0.000 0.966 139 T CB 0.909 69.729 68.868 -0.081 0.000 0.933 139 T HN 0.563 nan 8.240 nan 0.000 0.442 140 L N 1.780 122.796 121.223 -0.344 0.000 2.286 140 L HA 0.964 5.303 4.340 -0.001 0.000 0.265 140 L C 0.682 177.456 176.870 -0.159 0.000 1.012 140 L CA -1.024 53.611 54.840 -0.343 0.000 0.818 140 L CB 1.939 43.654 42.059 -0.573 0.000 1.337 140 L HN 0.766 nan 8.230 nan 0.000 0.438 141 G N -0.923 107.911 108.800 0.057 0.000 2.708 141 G HA2 0.590 4.550 3.960 -0.001 0.000 0.289 141 G HA3 0.590 4.550 3.960 -0.001 0.000 0.289 141 G C -2.217 172.940 174.900 0.429 0.000 1.416 141 G CA -0.308 44.960 45.100 0.279 0.000 0.829 141 G HN 0.577 nan 8.290 nan 0.000 0.480 142 c N -0.054 118.774 118.600 0.379 0.000 2.551 142 c HA 0.661 5.230 4.570 -0.001 0.000 0.332 142 c C -0.930 173.248 174.090 0.147 0.000 1.139 142 c CA -0.615 55.822 56.329 0.179 0.000 1.328 142 c CB 0.576 43.034 42.510 -0.086 0.000 1.903 142 c HN 0.790 nan 8.230 nan 0.000 0.459 143 L N 5.893 127.196 121.223 0.135 0.000 2.313 143 L HA 0.820 5.160 4.340 -0.001 0.000 0.283 143 L C -0.825 176.086 176.870 0.069 0.000 1.013 143 L CA 0.039 54.967 54.840 0.147 0.000 0.816 143 L CB 1.552 43.745 42.059 0.224 0.000 1.236 143 L HN 0.460 nan 8.230 nan 0.000 0.419 144 V N 5.516 125.471 119.914 0.069 0.000 2.350 144 V HA 0.531 4.651 4.120 -0.001 0.000 0.285 144 V C -0.200 175.979 176.094 0.141 0.000 1.014 144 V CA -0.654 61.656 62.300 0.017 0.000 0.831 144 V CB 1.179 32.989 31.823 -0.023 0.000 1.000 144 V HN 0.780 nan 8.190 nan 0.000 0.433 145 K N 2.931 123.378 120.400 0.078 0.000 2.371 145 K HA 0.663 4.983 4.320 -0.001 0.000 0.251 145 K C 0.560 177.237 176.600 0.128 0.000 0.934 145 K CA 0.108 56.478 56.287 0.140 0.000 0.798 145 K CB 1.897 34.505 32.500 0.179 0.000 1.204 145 K HN 0.925 nan 8.250 nan 0.000 0.427 146 G N 2.722 111.589 108.800 0.111 0.000 2.204 146 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.244 146 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.244 146 G C -0.847 174.121 174.900 0.112 0.000 1.062 146 G CA 0.789 45.934 45.100 0.076 0.000 0.798 146 G HN 0.630 nan 8.290 nan 0.000 0.496 147 Y N -1.873 118.444 120.300 0.028 0.000 2.549 147 Y HA 0.889 5.438 4.550 -0.001 0.000 0.339 147 Y C -0.605 175.438 175.900 0.238 0.000 1.053 147 Y CA -3.075 55.002 58.100 -0.039 0.000 1.105 147 Y CB 1.598 39.823 38.460 -0.392 0.000 1.258 147 Y HN 0.441 nan 8.280 nan 0.000 0.478 148 F N 3.556 123.628 119.950 0.203 0.000 2.654 148 F HA 0.633 5.160 4.527 -0.000 0.000 0.314 148 F C -3.010 173.059 175.800 0.450 0.000 1.116 148 F CA -2.060 56.124 58.000 0.306 0.000 1.017 148 F CB 2.398 41.486 39.000 0.147 0.000 1.285 148 F HN 0.469 nan 8.300 nan 0.000 0.448 149 P HA 0.262 nan 4.420 nan 0.000 0.314 149 P C -1.014 176.244 177.300 -0.071 0.000 1.306 149 P CA -0.312 62.341 63.100 -0.744 0.000 0.782 149 P CB 1.155 32.392 31.700 -0.772 0.000 1.337 150 E N 0.296 120.313 120.200 -0.304 0.000 2.404 150 E HA 0.192 4.542 4.350 -0.001 0.000 0.261 150 E C -1.794 174.754 176.600 -0.086 0.000 1.074 150 E CA -0.775 55.507 56.400 -0.197 0.000 0.917 150 E CB -0.273 29.207 29.700 -0.366 0.000 0.965 150 E HN 0.421 nan 8.360 nan 0.000 0.433 151 P HA 0.324 nan 4.420 nan 0.000 0.290 151 P C -0.877 176.414 177.300 -0.015 0.000 1.302 151 P CA -0.627 62.451 63.100 -0.038 0.000 0.893 151 P CB 1.414 33.078 31.700 -0.060 0.000 1.272 152 V N -3.208 116.638 119.914 -0.114 0.000 2.960 152 V HA 0.879 4.998 4.120 -0.001 0.000 0.315 152 V C -0.166 175.846 176.094 -0.136 0.000 1.087 152 V CA -0.744 61.436 62.300 -0.201 0.000 0.982 152 V CB 1.165 32.691 31.823 -0.496 0.000 1.039 152 V HN 0.775 nan 8.190 nan 0.000 0.437 153 T N 1.438 115.914 114.554 -0.130 0.000 2.888 153 T HA 0.826 5.176 4.350 -0.001 0.000 0.284 153 T C -0.687 173.931 174.700 -0.136 0.000 1.017 153 T CA -0.548 61.488 62.100 -0.107 0.000 1.022 153 T CB 1.791 70.609 68.868 -0.085 0.000 1.013 153 T HN 1.102 nan 8.240 nan 0.000 0.465 163 S N -0.395 115.331 115.700 0.043 0.000 3.521 163 S HA -0.163 4.307 4.470 -0.001 0.000 0.328 163 S C 1.281 175.896 174.600 0.025 0.000 1.165 163 S CA 1.847 60.056 58.200 0.016 0.000 0.941 163 S CB -1.351 61.857 63.200 0.014 0.000 0.951 163 S HN 1.123 nan 8.310 nan 0.000 0.539 164 G N -0.852 107.976 108.800 0.047 0.000 2.213 164 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.236 164 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.236 164 G C 0.810 175.742 174.900 0.052 0.000 0.991 164 G CA 0.628 45.757 45.100 0.047 0.000 0.629 164 G HN 0.845 nan 8.290 nan 0.000 0.517 165 S N -0.758 114.977 115.700 0.058 0.000 2.423 165 S HA 0.167 4.636 4.470 -0.001 0.000 0.231 165 S C 0.778 175.409 174.600 0.051 0.000 1.014 165 S CA 1.123 59.352 58.200 0.048 0.000 0.965 165 S CB 0.095 63.324 63.200 0.049 0.000 0.785 165 S HN 0.687 nan 8.310 nan 0.000 0.495 166 L N 2.093 123.365 121.223 0.082 0.000 2.283 166 L HA 0.446 4.785 4.340 -0.001 0.000 0.281 166 L C 0.589 177.497 176.870 0.064 0.000 1.033 166 L CA -0.048 54.829 54.840 0.062 0.000 0.848 166 L CB 0.831 42.942 42.059 0.087 0.000 1.226 166 L HN 0.059 nan 8.230 nan 0.000 0.429 167 S N 0.244 115.951 115.700 0.011 0.000 2.631 167 S HA 0.279 4.748 4.470 -0.001 0.000 0.246 167 S C 0.650 175.217 174.600 -0.055 0.000 1.068 167 S CA -0.201 58.000 58.200 0.002 0.000 0.995 167 S CB 0.039 63.242 63.200 0.005 0.000 0.944 167 S HN 0.465 nan 8.310 nan 0.000 0.529 168 S N 1.801 117.461 115.700 -0.068 0.000 2.565 168 S HA 0.655 5.124 4.470 -0.001 0.000 0.276 168 S C 0.764 175.277 174.600 -0.144 0.000 1.326 168 S CA 0.289 58.431 58.200 -0.095 0.000 1.045 168 S CB 0.515 63.674 63.200 -0.068 0.000 0.918 168 S HN 1.280 nan 8.310 nan 0.000 0.505 172 H N 1.870 120.868 119.070 -0.119 0.000 2.658 172 H HA 0.596 5.152 4.556 -0.001 0.000 0.337 172 H C -0.754 174.339 175.328 -0.391 0.000 1.009 172 H CA -0.345 55.512 56.048 -0.318 0.000 1.231 172 H CB 2.382 31.872 29.762 -0.453 0.000 1.508 172 H HN 0.602 nan 8.280 nan 0.000 0.517 173 T N 4.760 119.154 114.554 -0.267 0.000 2.770 173 T HA 0.331 4.681 4.350 -0.001 0.000 0.283 173 T C -0.054 174.498 174.700 -0.246 0.000 0.988 173 T CA -0.548 61.465 62.100 -0.145 0.000 0.957 173 T CB 0.248 69.115 68.868 -0.002 0.000 0.930 173 T HN 0.193 nan 8.240 nan 0.000 0.443 174 F N 3.846 123.866 119.950 0.116 0.000 2.404 174 F HA 0.409 4.935 4.527 -0.001 0.000 0.345 174 F C -1.835 174.017 175.800 0.087 0.000 1.110 174 F CA -2.617 55.440 58.000 0.095 0.000 1.130 174 F CB 0.385 39.438 39.000 0.088 0.000 1.129 174 F HN 0.315 nan 8.300 nan 0.000 0.500 175 P HA 0.060 nan 4.420 nan 0.000 0.265 175 P C -0.639 176.773 177.300 0.185 0.000 1.187 175 P CA -0.156 63.038 63.100 0.157 0.000 0.766 175 P CB 0.455 32.233 31.700 0.130 0.000 0.820 176 A N 2.918 125.836 122.820 0.163 0.000 2.445 176 A HA 0.346 4.665 4.320 -0.001 0.000 0.242 176 A C -0.151 177.586 177.584 0.255 0.000 1.075 176 A CA 0.047 52.211 52.037 0.212 0.000 0.777 176 A CB 0.005 19.091 19.000 0.144 0.000 1.013 176 A HN 0.382 nan 8.150 nan 0.000 0.493 177 V N 2.946 123.018 119.914 0.262 0.000 2.604 177 V HA 0.371 4.491 4.120 -0.001 0.000 0.305 177 V C -0.422 175.741 176.094 0.114 0.000 1.043 177 V CA -0.595 61.819 62.300 0.191 0.000 0.888 177 V CB 1.514 33.399 31.823 0.104 0.000 0.995 177 V HN 0.832 nan 8.190 nan 0.000 0.429 178 L N 4.324 125.531 121.223 -0.027 0.000 2.292 178 L HA 0.588 4.928 4.340 -0.001 0.000 0.284 178 L C -0.247 176.511 176.870 -0.187 0.000 1.065 178 L CA 0.581 55.215 54.840 -0.343 0.000 0.806 178 L CB 1.165 42.952 42.059 -0.454 0.000 1.175 178 L HN 0.851 nan 8.230 nan 0.000 0.431 179 Q N 4.107 123.788 119.800 -0.199 0.000 2.263 179 Q HA 0.550 4.890 4.340 -0.001 0.000 0.266 179 Q C -0.694 175.222 176.000 -0.141 0.000 1.002 179 Q CA -0.373 55.354 55.803 -0.126 0.000 0.790 179 Q CB 1.378 30.071 28.738 -0.074 0.000 1.272 179 Q HN 0.938 nan 8.270 nan 0.000 0.435 184 L N 0.646 121.712 121.223 -0.261 0.000 2.401 184 L HA 0.491 4.831 4.340 -0.001 0.000 0.266 184 L C -0.931 175.756 176.870 -0.305 0.000 0.991 184 L CA -0.945 53.788 54.840 -0.179 0.000 0.818 184 L CB 1.889 43.892 42.059 -0.093 0.000 1.321 184 L HN -0.206 nan 8.230 nan 0.000 0.413 185 Y N 0.291 120.381 120.300 -0.350 0.000 2.376 185 Y HA 0.516 5.066 4.550 -0.000 0.000 0.325 185 Y C 0.406 176.092 175.900 -0.356 0.000 1.199 185 Y CA -0.263 57.540 58.100 -0.495 0.000 1.206 185 Y CB 2.071 39.887 38.460 -1.073 0.000 1.229 185 Y HN 0.381 nan 8.280 nan 0.000 0.480 186 T N 4.343 118.940 114.554 0.072 0.000 2.861 186 T HA 0.615 4.965 4.350 -0.001 0.000 0.287 186 T C -1.404 173.438 174.700 0.237 0.000 1.003 186 T CA -0.655 61.541 62.100 0.159 0.000 0.977 186 T CB 1.093 70.025 68.868 0.106 0.000 0.996 186 T HN 0.535 nan 8.240 nan 0.000 0.448 187 L N 2.462 123.856 121.223 0.284 0.000 2.376 187 L HA 0.905 5.244 4.340 -0.001 0.000 0.258 187 L C -0.852 176.142 176.870 0.206 0.000 1.013 187 L CA -0.380 54.611 54.840 0.253 0.000 0.822 187 L CB 2.076 44.295 42.059 0.267 0.000 1.388 187 L HN 0.822 nan 8.230 nan 0.000 0.413 188 S N 1.194 117.046 115.700 0.253 0.000 2.607 188 S HA 0.826 5.296 4.470 -0.001 0.000 0.273 188 S C -1.058 173.807 174.600 0.441 0.000 1.148 188 S CA -0.633 57.731 58.200 0.273 0.000 0.833 188 S CB 1.702 65.014 63.200 0.186 0.000 1.130 188 S HN 0.788 nan 8.310 nan 0.000 0.470 189 S N 0.543 116.503 115.700 0.432 0.000 2.536 189 S HA 0.771 5.241 4.470 -0.001 0.000 0.271 189 S C -0.998 173.938 174.600 0.561 0.000 1.134 189 S CA -0.299 58.205 58.200 0.506 0.000 0.897 189 S CB 1.379 64.834 63.200 0.426 0.000 1.094 189 S HN 1.576 nan 8.310 nan 0.000 0.473 190 S N 2.285 118.264 115.700 0.464 0.000 2.532 190 S HA 0.866 5.335 4.470 -0.001 0.000 0.301 190 S C -0.864 173.695 174.600 -0.068 0.000 1.083 190 S CA -0.742 57.600 58.200 0.237 0.000 1.025 190 S CB 1.574 64.947 63.200 0.288 0.000 1.056 190 S HN 1.173 nan 8.310 nan 0.000 0.494 191 V N 1.717 121.386 119.914 -0.409 0.000 2.686 191 V HA 0.696 4.815 4.120 -0.001 0.000 0.306 191 V C -1.064 174.773 176.094 -0.429 0.000 1.065 191 V CA -0.103 61.821 62.300 -0.627 0.000 0.894 191 V CB 2.181 33.178 31.823 -1.375 0.000 1.004 191 V HN 1.131 nan 8.190 nan 0.000 0.424 192 T N 6.336 120.720 114.554 -0.285 0.000 2.779 192 T HA 0.735 5.085 4.350 -0.001 0.000 0.280 192 T C -0.480 174.117 174.700 -0.172 0.000 0.987 192 T CA -0.243 61.742 62.100 -0.191 0.000 0.966 192 T CB 1.350 70.162 68.868 -0.095 0.000 0.933 192 T HN 1.158 nan 8.240 nan 0.000 0.442 193 V N 0.366 120.195 119.914 -0.142 0.000 3.160 193 V HA 0.870 4.990 4.120 -0.001 0.000 0.310 193 V C 0.181 176.261 176.094 -0.023 0.000 1.181 193 V CA -1.331 60.919 62.300 -0.083 0.000 1.047 193 V CB 1.417 33.192 31.823 -0.080 0.000 1.068 193 V HN 0.887 nan 8.190 nan 0.000 0.441 194 T N -0.891 113.666 114.554 0.006 0.000 2.919 194 T HA 0.231 4.580 4.350 -0.001 0.000 0.302 194 T C 1.095 175.836 174.700 0.068 0.000 1.031 194 T CA 0.542 62.659 62.100 0.028 0.000 1.127 194 T CB 0.954 69.835 68.868 0.023 0.000 0.952 194 T HN 0.869 nan 8.240 nan 0.000 0.540 195 S N 2.000 117.743 115.700 0.072 0.000 2.419 195 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 195 S C 1.540 176.193 174.600 0.089 0.000 1.019 195 S CA 0.877 59.141 58.200 0.106 0.000 0.982 195 S CB -0.550 62.698 63.200 0.080 0.000 0.789 195 S HN 1.012 nan 8.310 nan 0.000 0.490 199 W N 3.102 124.398 121.300 -0.007 0.000 3.129 199 W HA 0.699 5.359 4.660 -0.001 0.000 0.333 199 W C -3.006 173.514 176.519 0.001 0.000 1.141 199 W CA -1.642 55.702 57.345 -0.002 0.000 1.224 199 W CB 2.126 31.581 29.460 -0.010 0.000 1.393 199 W HN -0.071 nan 8.180 nan 0.000 0.499 203 Q N 2.330 122.117 119.800 -0.021 0.000 2.345 203 Q HA 0.703 5.043 4.340 -0.001 0.000 0.268 203 Q C -0.738 175.334 176.000 0.120 0.000 1.054 203 Q CA -0.445 55.386 55.803 0.047 0.000 0.835 203 Q CB 2.078 30.861 28.738 0.075 0.000 1.339 203 Q HN 0.522 nan 8.270 nan 0.000 0.447 204 S N 1.771 117.545 115.700 0.123 0.000 2.565 204 S HA 0.498 4.967 4.470 -0.001 0.000 0.276 204 S C -0.163 174.595 174.600 0.263 0.000 1.326 204 S CA -0.417 57.898 58.200 0.192 0.000 1.045 204 S CB 0.327 63.605 63.200 0.130 0.000 0.918 204 S HN 0.511 nan 8.310 nan 0.000 0.505 205 I N 2.580 123.368 120.570 0.362 0.000 2.466 205 I HA 0.402 4.571 4.170 -0.001 0.000 0.289 205 I C -0.081 176.234 176.117 0.331 0.000 1.026 205 I CA -0.348 61.139 61.300 0.311 0.000 1.078 205 I CB 2.354 40.471 38.000 0.195 0.000 1.249 205 I HN 0.715 nan 8.210 nan 0.000 0.429 209 N N 3.485 121.961 118.700 -0.375 0.000 2.417 209 N HA 0.695 5.435 4.740 -0.001 0.000 0.274 209 N C -1.086 174.283 175.510 -0.234 0.000 0.987 209 N CA -0.568 52.348 53.050 -0.224 0.000 0.912 209 N CB 1.998 40.398 38.487 -0.145 0.000 1.177 209 N HN 0.460 nan 8.380 nan 0.000 0.490 210 V N 1.076 120.874 119.914 -0.193 0.000 2.540 210 V HA 0.835 4.954 4.120 -0.001 0.000 0.302 210 V C -0.446 175.564 176.094 -0.140 0.000 1.035 210 V CA -0.782 61.404 62.300 -0.189 0.000 0.873 210 V CB 1.455 33.153 31.823 -0.207 0.000 0.992 210 V HN 0.790 nan 8.190 nan 0.000 0.428 211 A N 2.856 125.598 122.820 -0.129 0.000 2.355 211 A HA 0.735 5.054 4.320 -0.001 0.000 0.317 211 A C -0.736 176.807 177.584 -0.069 0.000 1.094 211 A CA -0.503 51.480 52.037 -0.089 0.000 0.764 211 A CB 1.032 19.984 19.000 -0.080 0.000 1.230 211 A HN 0.990 nan 8.150 nan 0.000 0.448 212 H N 4.162 123.133 119.070 -0.166 0.000 2.675 212 H HA 0.280 4.835 4.556 -0.001 0.000 0.258 212 H C -2.274 172.996 175.328 -0.097 0.000 1.271 212 H CA -1.867 54.077 56.048 -0.173 0.000 1.462 212 H CB 1.508 31.154 29.762 -0.194 0.000 1.467 212 H HN 0.366 nan 8.280 nan 0.000 0.501 213 P HA -0.176 nan 4.420 nan 0.000 0.216 213 P C 1.436 178.563 177.300 -0.288 0.000 1.150 213 P CA 1.860 64.832 63.100 -0.213 0.000 0.843 213 P CB 0.181 31.785 31.700 -0.160 0.000 0.787 214 A N -0.140 122.369 122.820 -0.518 0.000 1.978 214 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 214 A C 2.092 179.537 177.584 -0.232 0.000 1.170 214 A CA 2.267 54.072 52.037 -0.386 0.000 0.636 214 A CB -1.305 17.438 19.000 -0.429 0.000 0.810 214 A HN 0.377 nan 8.150 nan 0.000 0.448 215 S N -2.423 113.135 115.700 -0.238 0.000 2.554 215 S HA 0.311 4.780 4.470 -0.001 0.000 0.226 215 S C 0.503 175.106 174.600 0.005 0.000 0.980 215 S CA 0.685 58.897 58.200 0.020 0.000 0.939 215 S CB -0.251 63.097 63.200 0.247 0.000 0.832 215 S HN 0.705 nan 8.310 nan 0.000 0.486 216 S N 1.057 116.725 115.700 -0.053 0.000 3.614 216 S HA -0.134 4.335 4.470 -0.001 0.000 0.360 216 S C 0.122 174.716 174.600 -0.011 0.000 1.023 216 S CA 0.961 59.141 58.200 -0.034 0.000 1.114 216 S CB -2.236 60.952 63.200 -0.020 0.000 0.907 216 S HN 0.767 nan 8.310 nan 0.000 0.470 217 T N 1.710 116.266 114.554 0.004 0.000 2.837 217 T HA 0.561 4.911 4.350 -0.001 0.000 0.285 217 T C 0.013 174.702 174.700 -0.019 0.000 0.984 217 T CA -0.393 61.714 62.100 0.012 0.000 1.049 217 T CB 1.273 70.172 68.868 0.053 0.000 0.947 217 T HN 0.239 nan 8.240 nan 0.000 0.472 218 K N 3.049 123.431 120.400 -0.030 0.000 2.668 218 K HA 0.568 4.888 4.320 -0.001 0.000 0.246 218 K C -1.825 174.746 176.600 -0.049 0.000 0.976 218 K CA -0.465 55.794 56.287 -0.045 0.000 0.902 218 K CB 0.884 33.361 32.500 -0.038 0.000 1.172 218 K HN 0.372 nan 8.250 nan 0.000 0.452 219 V N 3.755 123.627 119.914 -0.069 0.000 2.656 219 V HA 0.540 4.660 4.120 -0.001 0.000 0.307 219 V C -1.035 175.009 176.094 -0.083 0.000 1.051 219 V CA -0.793 61.465 62.300 -0.070 0.000 0.893 219 V CB 2.147 33.918 31.823 -0.086 0.000 0.999 219 V HN 0.767 nan 8.190 nan 0.000 0.426 220 D N 3.474 123.839 120.400 -0.060 0.000 2.502 220 D HA 0.456 5.096 4.640 -0.001 0.000 0.249 220 D C -0.728 175.549 176.300 -0.037 0.000 1.092 220 D CA -0.642 53.322 54.000 -0.059 0.000 0.839 220 D CB 2.746 43.527 40.800 -0.032 0.000 1.264 220 D HN 0.257 nan 8.370 nan 0.000 0.511 221 K N 1.654 122.025 120.400 -0.048 0.000 2.450 221 K HA 0.193 4.513 4.320 -0.001 0.000 0.257 221 K C -0.573 176.056 176.600 0.048 0.000 0.953 221 K CA -0.689 55.599 56.287 0.001 0.000 0.844 221 K CB 1.438 33.934 32.500 -0.006 0.000 1.103 221 K HN 0.155 nan 8.250 nan 0.000 0.429 222 K N 5.399 125.851 120.400 0.087 0.000 2.322 222 K HA 0.186 4.505 4.320 -0.001 0.000 0.283 222 K C -0.005 176.713 176.600 0.197 0.000 1.042 222 K CA -0.522 55.853 56.287 0.147 0.000 0.958 222 K CB 0.468 33.047 32.500 0.132 0.000 0.984 222 K HN 0.438 nan 8.250 nan 0.000 0.473 227 P HA 0.200 nan 4.420 nan 0.000 0.271 227 P C -0.008 177.373 177.300 0.135 0.000 1.218 227 P CA -0.068 63.147 63.100 0.191 0.000 0.780 227 P CB 0.695 32.331 31.700 -0.107 0.000 0.901 228 R N 0.000 120.587 120.500 0.144 0.000 2.786 228 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 228 R CA 0.000 56.155 56.100 0.092 0.000 0.921 228 R CB 0.000 30.353 30.300 0.088 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535