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 1mpa_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQTPLS LPVSLGDKAS IScRSSQALV HSNGNTYLHW YLQKPGQSPK DATA SEQUENCE LLIYKVSNRF SGVPDRFSGS GSGTDFTLKI SRVEAEDLGV FFcSQSTHVP DATA SEQUENCE RTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.040 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.801 40.800 0.002 0.000 0.688 2 I N -0.095 120.432 120.570 -0.072 0.000 2.321 2 I HA 0.343 nan 4.170 nan 0.000 0.291 2 I C -1.499 174.581 176.117 -0.062 0.000 0.998 2 I CA -0.574 60.660 61.300 -0.110 0.000 1.227 2 I CB 1.381 39.234 38.000 -0.246 0.000 1.368 2 I HN 0.261 8.432 8.210 -0.065 0.000 0.466 3 V N 8.982 128.874 119.914 -0.036 0.000 2.508 3 V HA 0.088 nan 4.120 nan 0.000 0.281 3 V C -0.147 175.948 176.094 0.003 0.000 1.041 3 V CA 0.084 62.381 62.300 -0.005 0.000 1.016 3 V CB -0.495 31.331 31.823 0.005 0.000 0.984 3 V HN 0.470 8.636 8.190 -0.040 0.000 0.478 4 M N 6.806 126.418 119.600 0.019 0.000 2.129 4 M HA 0.460 nan 4.480 nan 0.000 0.348 4 M C -0.371 175.959 176.300 0.050 0.000 1.116 4 M CA -1.718 53.596 55.300 0.024 0.000 1.022 4 M CB -0.257 32.350 32.600 0.012 0.000 1.599 4 M HN 0.364 8.674 8.290 0.033 0.000 0.449 5 T N 6.899 121.483 114.554 0.050 0.000 2.786 5 T HA 0.458 nan 4.350 nan 0.000 0.283 5 T C -1.169 173.575 174.700 0.074 0.000 0.992 5 T CA -0.412 61.724 62.100 0.060 0.000 0.954 5 T CB 1.114 70.010 68.868 0.048 0.000 0.934 5 T HN 0.700 8.968 8.240 0.047 0.000 0.440 6 Q N 5.513 125.365 119.800 0.087 0.000 2.241 6 Q HA 0.748 nan 4.340 nan 0.000 0.262 6 Q C -1.337 174.722 176.000 0.098 0.000 1.014 6 Q CA -0.821 55.052 55.803 0.116 0.000 0.885 6 Q CB 2.890 31.711 28.738 0.138 0.000 1.311 6 Q HN 0.348 8.668 8.270 0.084 0.000 0.461 7 T N 1.343 115.963 114.554 0.110 0.000 3.289 7 T HA 0.381 nan 4.350 nan 0.000 0.370 7 T C -3.026 171.720 174.700 0.077 0.000 1.546 7 T CA -1.792 60.354 62.100 0.077 0.000 1.144 7 T CB 1.820 70.724 68.868 0.059 0.000 1.379 7 T HN 0.125 8.454 8.240 0.148 0.000 0.478 8 P HA 0.447 nan 4.420 nan 0.000 0.276 8 P C 0.067 177.394 177.300 0.045 0.000 1.244 8 P CA -0.784 62.339 63.100 0.039 0.000 0.801 8 P CB 1.681 33.395 31.700 0.024 0.000 1.006 9 L N -2.061 119.184 121.223 0.037 0.000 2.395 9 L HA -0.002 nan 4.340 nan 0.000 0.218 9 L C 0.290 177.177 176.870 0.028 0.000 1.130 9 L CA 1.352 56.212 54.840 0.033 0.000 0.826 9 L CB 0.213 42.288 42.059 0.026 0.000 0.941 9 L HN 0.212 8.461 8.230 0.032 0.000 0.451 10 S N -2.113 113.604 115.700 0.029 0.000 2.575 10 S HA 0.570 nan 4.470 nan 0.000 0.278 10 S C -2.074 172.546 174.600 0.033 0.000 1.139 10 S CA -0.513 57.706 58.200 0.032 0.000 0.954 10 S CB 1.532 64.745 63.200 0.021 0.000 1.054 10 S HN -0.736 7.553 8.310 0.027 0.037 0.483 11 L N 7.001 128.251 121.223 0.044 0.000 2.442 11 L HA 0.561 nan 4.340 nan 0.000 0.261 11 L C -2.462 174.431 176.870 0.039 0.000 1.000 11 L CA -2.814 52.044 54.840 0.030 0.000 0.882 11 L CB 2.847 44.911 42.059 0.008 0.000 1.207 11 L HN 0.789 8.965 8.230 0.059 0.089 0.443 12 P HA 0.288 nan 4.420 nan 0.000 0.276 12 P C -1.442 175.879 177.300 0.034 0.000 1.264 12 P CA -0.451 62.679 63.100 0.050 0.000 0.769 12 P CB -0.133 31.597 31.700 0.049 0.000 0.840 13 V N 4.875 124.812 119.914 0.037 0.000 2.925 13 V HA 0.378 nan 4.120 nan 0.000 0.311 13 V C -1.106 174.999 176.094 0.017 0.000 1.104 13 V CA -1.639 60.670 62.300 0.015 0.000 0.954 13 V CB 3.563 35.383 31.823 -0.004 0.000 1.022 13 V HN 0.397 8.620 8.190 0.054 0.000 0.427 14 S N 1.672 117.374 115.700 0.004 0.000 2.713 14 S HA 0.610 nan 4.470 nan 0.000 0.283 14 S C -0.424 174.164 174.600 -0.020 0.000 1.161 14 S CA -0.660 57.536 58.200 -0.005 0.000 0.999 14 S CB 1.125 64.324 63.200 -0.002 0.000 1.039 14 S HN 0.072 8.381 8.310 -0.001 0.000 0.548 15 L N 0.076 121.281 121.223 -0.031 0.000 2.439 15 L HA -0.264 nan 4.340 nan 0.000 0.269 15 L C 1.418 178.267 176.870 -0.034 0.000 1.179 15 L CA 0.886 55.706 54.840 -0.034 0.000 0.828 15 L CB -1.251 40.784 42.059 -0.040 0.000 1.106 15 L HN 0.415 8.623 8.230 -0.037 0.000 0.467 16 G N 4.062 112.838 108.800 -0.040 0.000 2.299 16 G HA2 -0.461 nan 3.960 nan 0.000 0.237 16 G HA3 -0.461 nan 3.960 nan 0.000 0.237 16 G C -0.084 174.787 174.900 -0.049 0.000 1.027 16 G CA -0.030 45.044 45.100 -0.043 0.000 0.619 16 G HN 0.774 8.928 8.290 -0.043 0.111 0.513 17 D N 1.054 121.427 120.400 -0.045 0.000 2.349 17 D HA -0.006 nan 4.640 nan 0.000 0.239 17 D C -1.335 174.924 176.300 -0.068 0.000 1.315 17 D CA 0.658 54.630 54.000 -0.047 0.000 0.937 17 D CB 0.860 41.639 40.800 -0.035 0.000 1.133 17 D HN -0.604 7.632 8.370 -0.038 0.110 0.489 18 K N -2.348 118.009 120.400 -0.071 0.000 2.281 18 K HA 0.585 nan 4.320 nan 0.000 0.242 18 K C -1.544 174.998 176.600 -0.097 0.000 0.971 18 K CA -1.620 54.611 56.287 -0.094 0.000 0.834 18 K CB 2.428 34.878 32.500 -0.083 0.000 1.181 18 K HN -0.041 8.174 8.250 -0.058 0.000 0.435 19 A N 2.397 125.139 122.820 -0.131 0.000 2.594 19 A HA 0.429 nan 4.320 nan 0.000 0.291 19 A C -2.568 174.916 177.584 -0.168 0.000 1.105 19 A CA -0.600 51.354 52.037 -0.138 0.000 0.694 19 A CB 3.184 22.088 19.000 -0.161 0.000 1.291 19 A HN 0.712 8.769 8.150 -0.155 0.000 0.410 20 S N -1.399 114.209 115.700 -0.153 0.000 2.541 20 S HA 0.826 nan 4.470 nan 0.000 0.271 20 S C -1.402 173.119 174.600 -0.132 0.000 1.133 20 S CA -0.485 57.622 58.200 -0.156 0.000 0.876 20 S CB 2.595 65.740 63.200 -0.091 0.000 1.105 20 S HN 0.041 8.276 8.310 -0.125 0.000 0.470 21 I N 2.729 123.214 120.570 -0.142 0.000 2.647 21 I HA 0.495 nan 4.170 nan 0.000 0.295 21 I C -1.699 174.516 176.117 0.162 0.000 1.078 21 I CA -1.239 60.060 61.300 -0.002 0.000 1.048 21 I CB 3.771 41.759 38.000 -0.020 0.000 1.239 21 I HN 0.468 8.549 8.210 -0.215 0.000 0.421 22 S N 4.646 120.486 115.700 0.234 0.000 2.501 22 S HA 0.758 nan 4.470 nan 0.000 0.301 22 S C -2.088 172.711 174.600 0.332 0.000 1.096 22 S CA -2.022 56.341 58.200 0.271 0.000 1.063 22 S CB 2.200 65.486 63.200 0.143 0.000 1.042 22 S HN 0.635 9.056 8.310 0.184 0.000 0.494 23 c N 3.324 122.133 118.600 0.349 0.000 2.547 23 c HA 0.727 nan 4.570 nan 0.000 0.313 23 c C -2.271 171.943 174.090 0.206 0.000 1.191 23 c CA -1.638 54.808 56.329 0.194 0.000 1.474 23 c CB 2.696 45.157 42.510 -0.081 0.000 2.081 23 c HN 1.187 9.538 8.230 0.377 0.105 0.476 24 R N 4.003 124.583 120.500 0.134 0.000 2.698 24 R HA 0.746 nan 4.340 nan 0.000 0.275 24 R C -2.049 174.305 176.300 0.089 0.000 1.001 24 R CA -1.385 54.780 56.100 0.108 0.000 0.896 24 R CB 4.856 35.184 30.300 0.045 0.000 1.218 24 R HN 0.637 8.964 8.270 0.096 0.000 0.462 25 S N 1.179 116.932 115.700 0.087 0.000 2.607 25 S HA 0.678 nan 4.470 nan 0.000 0.303 25 S C 0.615 175.218 174.600 0.005 0.000 1.086 25 S CA -1.792 56.436 58.200 0.047 0.000 0.995 25 S CB 2.490 65.735 63.200 0.074 0.000 1.084 25 S HN 0.167 8.527 8.310 0.083 0.000 0.507 26 S N -0.008 115.678 115.700 -0.022 0.000 2.355 26 S HA -0.342 nan 4.470 nan 0.000 0.222 26 S C -0.168 174.407 174.600 -0.042 0.000 1.031 26 S CA 2.347 60.529 58.200 -0.031 0.000 0.993 26 S CB 0.523 63.699 63.200 -0.039 0.000 0.859 26 S HN 0.175 8.468 8.310 -0.030 0.000 0.453 27 Q N -2.847 116.907 119.800 -0.076 0.000 2.458 27 Q HA 0.197 nan 4.340 nan 0.000 0.282 27 Q C -1.666 174.321 176.000 -0.023 0.000 1.106 27 Q CA -2.139 53.625 55.803 -0.064 0.000 0.814 27 Q CB 2.959 31.642 28.738 -0.093 0.000 1.425 27 Q HN -0.765 7.437 8.270 -0.112 0.000 0.437 28 A N -1.055 121.791 122.820 0.044 0.000 2.547 28 A HA -0.042 nan 4.320 nan 0.000 0.233 28 A C -0.185 177.548 177.584 0.248 0.000 1.067 28 A CA 0.818 52.926 52.037 0.120 0.000 0.763 28 A CB 0.440 19.502 19.000 0.102 0.000 1.007 28 A HN 0.526 8.697 8.150 0.034 0.000 0.506 29 L N -0.255 121.139 121.223 0.285 0.000 2.857 29 L HA 0.156 nan 4.340 nan 0.000 0.249 29 L C -1.090 175.913 176.870 0.223 0.000 1.172 29 L CA -0.601 54.432 54.840 0.322 0.000 0.980 29 L CB 0.290 42.489 42.059 0.234 0.000 1.299 29 L HN -0.024 8.372 8.230 0.276 0.000 0.535 30 V N -0.623 119.394 119.914 0.171 0.000 2.439 30 V HA -0.098 nan 4.120 nan 0.000 0.271 30 V C 0.450 176.584 176.094 0.066 0.000 1.040 30 V CA -0.822 61.532 62.300 0.090 0.000 1.002 30 V CB -1.530 30.332 31.823 0.065 0.000 1.000 30 V HN -0.626 7.614 8.190 0.183 0.059 0.477 31 H N 8.627 127.685 119.070 -0.019 0.000 2.690 31 H HA 0.121 nan 4.556 nan 0.000 0.365 31 H C 1.419 176.745 175.328 -0.004 0.000 1.142 31 H CA -0.168 55.881 56.048 0.001 0.000 1.417 31 H CB 3.140 32.993 29.762 0.152 0.000 1.446 31 H HN 0.861 9.108 8.280 0.116 0.103 0.599 32 S N 5.907 121.319 115.700 -0.479 0.000 2.440 32 S HA -0.375 nan 4.470 nan 0.000 0.240 32 S C 0.766 175.399 174.600 0.055 0.000 1.014 32 S CA 2.543 60.628 58.200 -0.192 0.000 0.980 32 S CB -0.210 62.833 63.200 -0.261 0.000 0.775 32 S HN 0.614 8.287 8.310 -1.062 0.000 0.499 33 N N -0.045 118.871 118.700 0.360 0.000 2.383 33 N HA -0.006 nan 4.740 nan 0.000 0.192 33 N C 0.898 176.488 175.510 0.133 0.000 1.141 33 N CA -0.774 52.433 53.050 0.262 0.000 0.851 33 N CB -0.598 38.065 38.487 0.294 0.000 0.976 33 N HN -0.453 8.368 8.380 0.843 0.065 0.465 34 G N 0.377 109.238 108.800 0.102 0.000 2.179 34 G HA2 -0.371 nan 3.960 nan 0.000 0.260 34 G HA3 -0.371 nan 3.960 nan 0.000 0.260 34 G C -0.364 174.513 174.900 -0.038 0.000 0.977 34 G CA 0.562 45.678 45.100 0.027 0.000 0.641 34 G HN 0.375 8.530 8.290 0.120 0.206 0.533 35 N N 1.306 119.937 118.700 -0.116 0.000 2.492 35 N HA 0.178 nan 4.740 nan 0.000 0.289 35 N C -1.442 173.812 175.510 -0.427 0.000 1.133 35 N CA -0.127 52.704 53.050 -0.365 0.000 0.961 35 N CB 2.492 40.548 38.487 -0.717 0.000 1.186 35 N HN 0.096 8.735 8.380 -0.037 -0.280 0.493 36 T N 3.109 117.432 114.554 -0.386 0.000 2.874 36 T HA 0.359 nan 4.350 nan 0.000 0.321 36 T C -0.363 174.153 174.700 -0.307 0.000 1.075 36 T CA -0.038 61.929 62.100 -0.222 0.000 0.966 36 T CB 0.043 68.891 68.868 -0.033 0.000 1.001 36 T HN 0.362 8.400 8.240 -0.336 0.000 0.476 37 Y N 8.007 128.251 120.300 -0.094 0.000 2.714 37 Y HA 0.098 nan 4.550 nan 0.000 0.333 37 Y C -1.994 173.525 175.900 -0.635 0.000 1.220 37 Y CA -1.435 56.539 58.100 -0.211 0.000 1.513 37 Y CB -1.201 37.242 38.460 -0.028 0.000 1.435 37 Y HN 0.087 8.355 8.280 -0.020 0.000 0.489 38 L N 3.354 124.158 121.223 -0.698 0.000 2.376 38 L HA 0.647 nan 4.340 nan 0.000 0.275 38 L C -2.365 173.985 176.870 -0.867 0.000 0.987 38 L CA -0.908 53.395 54.840 -0.895 0.000 0.828 38 L CB 2.966 44.361 42.059 -1.106 0.000 1.249 38 L HN -0.320 7.618 8.230 -0.486 0.000 0.409 39 H N 3.478 122.364 119.070 -0.306 0.000 2.834 39 H HA 0.756 nan 4.556 nan 0.000 0.369 39 H C -1.788 173.320 175.328 -0.367 0.000 1.174 39 H CA -1.963 53.931 56.048 -0.256 0.000 1.165 39 H CB 3.633 33.219 29.762 -0.294 0.000 1.820 39 H HN 0.668 8.462 8.280 -0.809 0.000 0.558 40 W N -2.704 118.516 121.300 -0.134 0.000 2.619 40 W HA 0.352 nan 4.660 nan 0.000 0.327 40 W C -1.507 174.915 176.519 -0.162 0.000 1.027 40 W CA -1.257 56.066 57.345 -0.036 0.000 1.233 40 W CB 1.886 31.387 29.460 0.068 0.000 1.370 40 W HN 0.674 8.956 8.180 0.170 0.000 0.453 41 Y N 0.632 121.197 120.300 0.442 0.000 2.568 41 Y HA 0.710 nan 4.550 nan 0.000 0.327 41 Y C -1.298 174.766 175.900 0.273 0.000 1.163 41 Y CA -1.746 56.529 58.100 0.291 0.000 1.219 41 Y CB 3.205 41.801 38.460 0.228 0.000 1.308 41 Y HN 0.688 9.220 8.280 0.596 0.106 0.503 42 L N -0.460 120.913 121.223 0.251 0.000 2.457 42 L HA 0.446 nan 4.340 nan 0.000 0.266 42 L C -1.969 174.903 176.870 0.004 0.000 0.979 42 L CA -0.859 53.939 54.840 -0.071 0.000 0.857 42 L CB 2.212 44.068 42.059 -0.337 0.000 1.213 42 L HN 0.496 8.780 8.230 0.262 0.103 0.418 43 Q N 6.971 126.815 119.800 0.073 0.000 2.303 43 Q HA 0.242 nan 4.340 nan 0.000 0.257 43 Q C -1.542 174.459 176.000 0.002 0.000 0.941 43 Q CA -1.004 54.845 55.803 0.075 0.000 0.931 43 Q CB 2.253 31.114 28.738 0.204 0.000 1.215 43 Q HN 0.599 8.938 8.270 0.115 0.000 0.437 44 K N 5.884 126.277 120.400 -0.011 0.000 2.098 44 K HA 0.366 nan 4.320 nan 0.000 0.257 44 K C -1.787 174.816 176.600 0.006 0.000 0.999 44 K CA -3.036 53.242 56.287 -0.015 0.000 0.924 44 K CB -0.951 31.541 32.500 -0.013 0.000 1.028 44 K HN 0.421 8.667 8.250 -0.006 0.000 0.466 45 P HA -0.097 nan 4.420 nan 0.000 0.271 45 P C 0.100 177.408 177.300 0.013 0.000 1.226 45 P CA 0.793 63.905 63.100 0.020 0.000 0.765 45 P CB -0.212 31.505 31.700 0.029 0.000 0.835 46 G N 4.018 112.823 108.800 0.009 0.000 2.241 46 G HA2 -0.309 nan 3.960 nan 0.000 0.244 46 G HA3 -0.309 nan 3.960 nan 0.000 0.244 46 G C -0.680 174.215 174.900 -0.008 0.000 0.998 46 G CA -0.235 44.866 45.100 0.002 0.000 0.621 46 G HN 0.419 8.716 8.290 0.012 0.000 0.519 47 Q N 0.642 120.436 119.800 -0.009 0.000 2.241 47 Q HA 0.195 nan 4.340 nan 0.000 0.262 47 Q C -0.934 175.046 176.000 -0.032 0.000 1.014 47 Q CA -1.336 54.457 55.803 -0.017 0.000 0.885 47 Q CB 1.824 30.557 28.738 -0.009 0.000 1.311 47 Q HN -0.318 7.876 8.270 -0.003 0.074 0.461 48 S N -0.070 115.604 115.700 -0.045 0.000 2.593 48 S HA 0.287 nan 4.470 nan 0.000 0.269 48 S C -1.788 172.766 174.600 -0.077 0.000 1.334 48 S CA -1.759 56.392 58.200 -0.082 0.000 1.015 48 S CB -0.925 62.225 63.200 -0.083 0.000 0.912 48 S HN -0.025 8.264 8.310 -0.035 0.000 0.541 49 P HA -0.102 nan 4.420 nan 0.000 0.269 49 P C -1.674 175.626 177.300 -0.000 0.000 1.215 49 P CA -0.018 63.024 63.100 -0.097 0.000 0.780 49 P CB 0.275 31.764 31.700 -0.350 0.000 0.898 50 K N 0.205 120.694 120.400 0.149 0.000 2.427 50 K HA 0.237 nan 4.320 nan 0.000 0.252 50 K C -1.293 175.485 176.600 0.297 0.000 0.931 50 K CA -1.893 54.507 56.287 0.189 0.000 0.793 50 K CB 2.158 34.722 32.500 0.105 0.000 1.211 50 K HN -0.166 8.186 8.250 0.171 0.000 0.426 51 L N 3.497 124.847 121.223 0.211 0.000 2.453 51 L HA 0.050 nan 4.340 nan 0.000 0.272 51 L C -0.852 176.022 176.870 0.007 0.000 1.182 51 L CA 0.801 55.598 54.840 -0.070 0.000 0.858 51 L CB 0.390 42.172 42.059 -0.462 0.000 1.120 51 L HN 0.439 8.758 8.230 0.147 0.000 0.474 52 L N 4.669 125.881 121.223 -0.017 0.000 2.600 52 L HA 0.292 nan 4.340 nan 0.000 0.213 52 L C -0.475 176.458 176.870 0.105 0.000 1.045 52 L CA 1.009 55.854 54.840 0.008 0.000 0.863 52 L CB 2.024 44.017 42.059 -0.110 0.000 1.189 52 L HN 0.585 8.759 8.230 -0.093 0.000 0.484 53 I N -3.815 116.829 120.570 0.123 0.000 2.627 53 I HA 0.313 nan 4.170 nan 0.000 0.288 53 I C -2.359 173.875 176.117 0.196 0.000 1.202 53 I CA -0.335 61.060 61.300 0.158 0.000 1.050 53 I CB 3.473 41.572 38.000 0.165 0.000 1.264 53 I HN -0.762 7.489 8.210 0.069 0.000 0.429 54 Y N 2.816 123.177 120.300 0.102 0.000 2.567 54 Y HA 0.467 nan 4.550 nan 0.000 0.333 54 Y C -1.018 175.008 175.900 0.211 0.000 1.106 54 Y CA -3.833 54.385 58.100 0.197 0.000 1.157 54 Y CB 1.608 40.077 38.460 0.016 0.000 1.277 54 Y HN 1.076 9.196 8.280 -0.111 0.094 0.490 55 K N -0.822 119.775 120.400 0.328 0.000 3.730 55 K HA -0.641 nan 4.320 nan 0.000 0.276 55 K C 1.020 177.575 176.600 -0.074 0.000 0.904 55 K CA 0.999 57.312 56.287 0.044 0.000 0.741 55 K CB -2.781 29.758 32.500 0.066 0.000 1.542 55 K HN 0.278 8.997 8.250 0.782 0.000 0.446 56 V N -5.526 114.338 119.914 -0.085 0.000 0.506 56 V HA -0.579 nan 4.120 nan 0.000 0.092 56 V C -1.257 174.875 176.094 0.063 0.000 2.295 56 V CA 3.092 65.388 62.300 -0.008 0.000 3.596 56 V CB -1.229 30.622 31.823 0.046 0.000 0.884 56 V HN 0.671 8.667 8.190 -0.147 0.106 0.925 57 S N -2.419 113.272 115.700 -0.015 0.000 2.666 57 S HA 0.055 nan 4.470 nan 0.000 0.239 57 S C -0.101 174.441 174.600 -0.096 0.000 1.031 57 S CA -0.631 57.557 58.200 -0.019 0.000 1.015 57 S CB 1.779 64.978 63.200 -0.001 0.000 0.981 57 S HN -0.018 8.194 8.310 -0.061 0.062 0.547 58 N N 3.895 122.438 118.700 -0.261 0.000 2.422 58 N HA -0.006 nan 4.740 nan 0.000 0.264 58 N C -1.548 173.769 175.510 -0.322 0.000 1.063 58 N CA 0.223 52.999 53.050 -0.457 0.000 0.959 58 N CB 0.992 38.779 38.487 -1.168 0.000 1.087 58 N HN -0.212 7.995 8.380 -0.288 0.000 0.483 59 R N 4.159 124.628 120.500 -0.052 0.000 2.308 59 R HA 0.098 nan 4.340 nan 0.000 0.305 59 R C -0.190 176.318 176.300 0.347 0.000 1.053 59 R CA -0.253 55.926 56.100 0.133 0.000 0.957 59 R CB 1.062 31.434 30.300 0.119 0.000 1.022 59 R HN 0.388 8.632 8.270 -0.043 0.000 0.461 60 F N 6.981 127.071 119.950 0.233 0.000 2.435 60 F HA -0.048 nan 4.527 nan 0.000 0.316 60 F C -0.414 175.461 175.800 0.125 0.000 1.220 60 F CA -1.429 56.712 58.000 0.235 0.000 1.241 60 F CB 1.530 40.616 39.000 0.143 0.000 1.234 60 F HN 0.115 8.572 8.300 0.445 0.110 0.569 61 S N 1.381 116.806 115.700 -0.458 0.000 2.546 61 S HA -0.122 nan 4.470 nan 0.000 0.290 61 S C 0.452 174.957 174.600 -0.159 0.000 1.290 61 S CA 1.296 59.298 58.200 -0.331 0.000 1.069 61 S CB -0.037 62.861 63.200 -0.504 0.000 0.846 61 S HN 0.286 7.813 8.310 -1.305 0.000 0.495 62 G N 2.542 111.306 108.800 -0.059 0.000 2.304 62 G HA2 -0.461 nan 3.960 nan 0.000 0.252 62 G HA3 -0.461 nan 3.960 nan 0.000 0.252 62 G C -0.629 174.303 174.900 0.053 0.000 1.014 62 G CA 0.220 45.317 45.100 -0.005 0.000 0.619 62 G HN 0.143 8.404 8.290 -0.048 0.000 0.525 63 V N 3.201 123.162 119.914 0.077 0.000 2.617 63 V HA -0.050 nan 4.120 nan 0.000 0.304 63 V C -1.135 175.074 176.094 0.191 0.000 1.040 63 V CA -0.635 61.732 62.300 0.111 0.000 1.149 63 V CB -0.399 31.478 31.823 0.091 0.000 0.914 63 V HN -0.458 7.682 8.190 0.070 0.092 0.487 64 P HA 0.103 nan 4.420 nan 0.000 0.270 64 P C 0.090 177.556 177.300 0.276 0.000 1.223 64 P CA -0.721 62.543 63.100 0.274 0.000 0.785 64 P CB 0.728 32.610 31.700 0.304 0.000 0.923 65 D N 0.437 120.914 120.400 0.128 0.000 2.348 65 D HA -0.231 nan 4.640 nan 0.000 0.216 65 D C 0.759 177.066 176.300 0.011 0.000 0.970 65 D CA 2.404 56.450 54.000 0.076 0.000 0.889 65 D CB -0.564 40.257 40.800 0.034 0.000 0.912 65 D HN 0.303 8.729 8.370 0.094 0.000 0.524 66 R N -2.905 117.547 120.500 -0.079 0.000 2.193 66 R HA -0.204 nan 4.340 nan 0.000 0.229 66 R C -0.040 176.002 176.300 -0.430 0.000 1.110 66 R CA 1.448 57.369 56.100 -0.299 0.000 0.988 66 R CB -0.079 29.945 30.300 -0.460 0.000 0.871 66 R HN -0.136 8.056 8.270 -0.024 0.063 0.458 67 F N -1.566 118.374 119.950 -0.017 0.000 2.404 67 F HA 0.303 nan 4.527 nan 0.000 0.345 67 F C -1.276 174.490 175.800 -0.058 0.000 1.110 67 F CA -0.493 57.480 58.000 -0.046 0.000 1.130 67 F CB 0.680 39.678 39.000 -0.002 0.000 1.129 67 F HN -0.797 7.537 8.300 0.137 0.047 0.500 68 S N 1.931 117.661 115.700 0.051 0.000 2.541 68 S HA 0.396 nan 4.470 nan 0.000 0.280 68 S C -1.596 172.979 174.600 -0.042 0.000 1.112 68 S CA -0.893 57.309 58.200 0.003 0.000 0.925 68 S CB 3.334 66.515 63.200 -0.031 0.000 1.067 68 S HN 0.203 8.514 8.310 0.002 0.000 0.479 69 G N 1.412 110.210 108.800 -0.003 0.000 2.482 69 G HA2 0.590 nan 3.960 nan 0.000 0.317 69 G HA3 0.590 nan 3.960 nan 0.000 0.317 69 G C -1.948 172.998 174.900 0.078 0.000 1.241 69 G CA -0.942 44.177 45.100 0.032 0.000 0.967 69 G HN 0.018 8.317 8.290 0.015 0.000 0.482 70 S N -0.271 115.518 115.700 0.149 0.000 2.588 70 S HA 0.346 nan 4.470 nan 0.000 0.269 70 S C -1.683 173.080 174.600 0.271 0.000 1.157 70 S CA -0.491 57.800 58.200 0.152 0.000 0.824 70 S CB 3.382 66.632 63.200 0.084 0.000 1.126 70 S HN 0.305 8.740 8.310 0.209 0.000 0.464 71 G N -0.616 108.325 108.800 0.234 0.000 2.353 71 G HA2 0.001 nan 3.960 nan 0.000 0.308 71 G HA3 0.001 nan 3.960 nan 0.000 0.308 71 G C -2.818 172.155 174.900 0.121 0.000 1.418 71 G CA 0.363 45.604 45.100 0.236 0.000 0.966 71 G HN -0.084 8.299 8.290 0.156 0.000 0.638 72 S N -0.097 115.411 115.700 -0.319 0.000 2.542 72 S HA 0.289 nan 4.470 nan 0.000 0.276 72 S C 0.224 174.589 174.600 -0.391 0.000 1.148 72 S CA -0.564 57.526 58.200 -0.183 0.000 0.886 72 S CB 0.672 63.827 63.200 -0.075 0.000 1.109 72 S HN 0.383 8.141 8.310 -0.743 0.105 0.458 73 G N 6.120 114.852 108.800 -0.113 0.000 5.186 73 G HA2 -0.563 nan 3.960 nan 0.000 0.291 73 G HA3 -0.563 nan 3.960 nan 0.000 0.291 73 G C -0.038 174.797 174.900 -0.108 0.000 1.394 73 G CA 2.302 47.361 45.100 -0.068 0.000 1.121 73 G HN 0.774 9.095 8.290 0.052 0.000 0.802 74 T N 3.565 117.907 114.554 -0.355 0.000 3.080 74 T HA 0.271 nan 4.350 nan 0.000 0.280 74 T C -2.195 172.225 174.700 -0.467 0.000 0.926 74 T CA 0.326 62.273 62.100 -0.255 0.000 0.883 74 T CB 1.758 70.563 68.868 -0.106 0.000 1.194 74 T HN 0.017 7.985 8.240 -0.397 0.034 0.541 75 D N 1.664 121.570 120.400 -0.823 0.000 2.481 75 D HA 0.566 nan 4.640 nan 0.000 0.246 75 D C -1.970 173.889 176.300 -0.734 0.000 1.109 75 D CA -1.100 52.569 54.000 -0.553 0.000 0.845 75 D CB 2.006 42.641 40.800 -0.275 0.000 1.160 75 D HN -0.300 7.509 8.370 -0.934 0.000 0.534 76 F N 5.255 125.255 119.950 0.084 0.000 2.577 76 F HA 0.775 nan 4.527 nan 0.000 0.318 76 F C -1.281 174.687 175.800 0.280 0.000 1.065 76 F CA -1.791 56.306 58.000 0.161 0.000 0.929 76 F CB 4.812 43.897 39.000 0.141 0.000 1.237 76 F HN 0.863 9.228 8.300 0.108 0.000 0.468 77 T N 2.189 117.047 114.554 0.507 0.000 2.916 77 T HA 0.730 nan 4.350 nan 0.000 0.298 77 T C -2.493 172.262 174.700 0.091 0.000 1.031 77 T CA 0.157 62.448 62.100 0.317 0.000 0.993 77 T CB 2.672 71.615 68.868 0.126 0.000 1.045 77 T HN 0.702 9.245 8.240 0.504 0.000 0.454 78 L N 4.566 125.546 121.223 -0.405 0.000 2.334 78 L HA 0.963 nan 4.340 nan 0.000 0.276 78 L C -2.702 173.874 176.870 -0.491 0.000 1.014 78 L CA -1.616 52.679 54.840 -0.908 0.000 0.815 78 L CB 3.317 44.118 42.059 -2.097 0.000 1.268 78 L HN 0.442 8.480 8.230 -0.321 0.000 0.428 79 K N 5.029 125.231 120.400 -0.331 0.000 2.464 79 K HA 0.751 nan 4.320 nan 0.000 0.253 79 K C -2.014 174.443 176.600 -0.238 0.000 0.933 79 K CA -1.365 54.777 56.287 -0.242 0.000 0.801 79 K CB 4.272 36.676 32.500 -0.159 0.000 1.271 79 K HN 0.448 8.522 8.250 -0.294 0.000 0.430 80 I N 5.148 125.553 120.570 -0.275 0.000 2.382 80 I HA 0.376 nan 4.170 nan 0.000 0.286 80 I C -0.068 175.888 176.117 -0.268 0.000 1.002 80 I CA -1.307 59.770 61.300 -0.370 0.000 1.135 80 I CB 1.105 38.886 38.000 -0.365 0.000 1.288 80 I HN 0.646 8.705 8.210 -0.251 0.000 0.448 81 S N 7.677 123.220 115.700 -0.261 0.000 2.428 81 S HA -0.208 nan 4.470 nan 0.000 0.230 81 S C -0.210 174.297 174.600 -0.155 0.000 1.014 81 S CA 1.961 60.057 58.200 -0.174 0.000 0.957 81 S CB 0.614 63.726 63.200 -0.147 0.000 0.784 81 S HN 0.555 8.561 8.310 -0.327 0.108 0.499 82 R N -0.143 120.241 120.500 -0.193 0.000 2.535 82 R HA 0.099 nan 4.340 nan 0.000 0.274 82 R C -1.754 174.449 176.300 -0.162 0.000 1.090 82 R CA -0.459 55.555 56.100 -0.144 0.000 0.930 82 R CB 2.760 32.989 30.300 -0.119 0.000 1.223 82 R HN -0.751 7.330 8.270 -0.269 0.027 0.441 83 V N 6.838 126.687 119.914 -0.108 0.000 2.427 83 V HA 0.311 nan 4.120 nan 0.000 0.286 83 V C -1.353 174.717 176.094 -0.040 0.000 1.034 83 V CA -0.995 61.261 62.300 -0.074 0.000 0.893 83 V CB 1.390 33.184 31.823 -0.048 0.000 0.982 83 V HN 0.340 8.476 8.190 -0.090 0.000 0.452 84 E N 6.071 126.264 120.200 -0.010 0.000 2.339 84 E HA 0.321 nan 4.350 nan 0.000 0.262 84 E C 0.141 176.755 176.600 0.024 0.000 0.934 84 E CA -1.834 54.567 56.400 0.002 0.000 0.802 84 E CB 3.643 33.347 29.700 0.007 0.000 1.275 84 E HN -0.083 8.586 8.360 0.007 -0.305 0.427 85 A N 2.016 124.841 122.820 0.007 0.000 2.024 85 A HA -0.225 nan 4.320 nan 0.000 0.220 85 A C 1.933 179.535 177.584 0.030 0.000 1.164 85 A CA 3.056 55.095 52.037 0.003 0.000 0.643 85 A CB -0.620 18.367 19.000 -0.022 0.000 0.806 85 A HN 0.621 8.768 8.150 -0.005 0.000 0.451 86 E N -2.387 117.842 120.200 0.049 0.000 2.110 86 E HA -0.290 nan 4.350 nan 0.000 0.193 86 E C 1.264 177.928 176.600 0.107 0.000 0.988 86 E CA 2.527 58.969 56.400 0.069 0.000 0.804 86 E CB -0.608 29.146 29.700 0.089 0.000 0.745 86 E HN 0.186 8.543 8.360 0.043 0.029 0.458 87 D N -3.592 116.909 120.400 0.168 0.000 2.389 87 D HA -0.142 nan 4.640 nan 0.000 0.221 87 D C 0.190 176.618 176.300 0.214 0.000 0.974 87 D CA 0.763 54.935 54.000 0.287 0.000 0.923 87 D CB -0.102 40.911 40.800 0.356 0.000 0.892 87 D HN -0.550 7.879 8.370 0.141 0.025 0.518 88 L N 0.571 121.862 121.223 0.114 0.000 2.615 88 L HA -0.295 nan 4.340 nan 0.000 0.271 88 L C -0.924 175.948 176.870 0.005 0.000 1.183 88 L CA 1.067 55.952 54.840 0.074 0.000 0.933 88 L CB -0.772 41.309 42.059 0.036 0.000 1.199 88 L HN -0.810 7.380 8.230 0.092 0.095 0.487 89 G N 3.636 112.431 108.800 -0.009 0.000 2.323 89 G HA2 0.059 nan 3.960 nan 0.000 0.291 89 G HA3 0.059 nan 3.960 nan 0.000 0.291 89 G C -3.545 171.292 174.900 -0.104 0.000 1.278 89 G CA -0.355 44.684 45.100 -0.101 0.000 0.860 89 G HN -0.654 7.684 8.290 0.081 0.000 0.504 90 V N -1.101 118.720 119.914 -0.155 0.000 2.448 90 V HA 0.940 nan 4.120 nan 0.000 0.295 90 V C -1.956 174.007 176.094 -0.219 0.000 1.025 90 V CA -3.412 58.808 62.300 -0.134 0.000 0.859 90 V CB 2.193 33.900 31.823 -0.194 0.000 0.988 90 V HN -0.135 7.969 8.190 -0.143 0.000 0.431 91 F N 8.600 128.510 119.950 -0.066 0.000 2.410 91 F HA 0.614 nan 4.527 nan 0.000 0.349 91 F C -0.749 175.105 175.800 0.091 0.000 1.117 91 F CA -1.421 56.656 58.000 0.128 0.000 1.104 91 F CB 1.334 40.459 39.000 0.208 0.000 1.122 91 F HN 0.070 8.615 8.300 0.408 0.000 0.483 92 F N 2.333 122.589 119.950 0.510 0.000 2.556 92 F HA 0.534 nan 4.527 nan 0.000 0.327 92 F C -1.167 174.820 175.800 0.311 0.000 1.059 92 F CA -1.348 56.886 58.000 0.391 0.000 0.953 92 F CB 4.250 43.467 39.000 0.362 0.000 1.227 92 F HN 0.572 9.226 8.300 0.773 0.111 0.478 93 c N -0.577 118.135 118.600 0.187 0.000 2.455 93 c HA 0.871 nan 4.570 nan 0.000 0.320 93 c C -1.774 172.253 174.090 -0.104 0.000 1.226 93 c CA -3.363 52.705 56.329 -0.435 0.000 1.569 93 c CB 2.243 44.055 42.510 -1.163 0.000 2.200 93 c HN 0.325 8.896 8.230 0.282 -0.172 0.491 94 S N -0.156 115.435 115.700 -0.181 0.000 2.671 94 S HA 0.723 nan 4.470 nan 0.000 0.299 94 S C -2.276 172.132 174.600 -0.320 0.000 1.116 94 S CA -1.567 56.519 58.200 -0.189 0.000 0.912 94 S CB 2.512 65.704 63.200 -0.013 0.000 1.130 94 S HN 0.964 8.960 8.310 -0.354 0.101 0.501 95 Q N 1.263 120.877 119.800 -0.310 0.000 2.292 95 Q HA 0.512 nan 4.340 nan 0.000 0.270 95 Q C -1.419 174.504 176.000 -0.129 0.000 1.024 95 Q CA -1.114 54.554 55.803 -0.225 0.000 0.768 95 Q CB 3.127 31.773 28.738 -0.154 0.000 1.250 95 Q HN 0.302 8.322 8.270 -0.416 0.000 0.447 96 S N 5.265 120.949 115.700 -0.026 0.000 2.855 96 S HA 0.384 nan 4.470 nan 0.000 0.249 96 S C 0.282 174.875 174.600 -0.012 0.000 1.033 96 S CA -0.419 57.778 58.200 -0.004 0.000 1.038 96 S CB 0.547 63.772 63.200 0.042 0.000 0.960 96 S HN 0.167 8.447 8.310 -0.051 0.000 0.548 97 T N -0.227 114.412 114.554 0.141 0.000 3.081 97 T HA 0.118 nan 4.350 nan 0.000 0.250 97 T C -0.237 174.447 174.700 -0.026 0.000 1.100 97 T CA 0.652 62.878 62.100 0.209 0.000 1.038 97 T CB 0.535 69.609 68.868 0.344 0.000 0.962 97 T HN -0.290 8.208 8.240 0.174 -0.154 0.516 98 H N -1.030 118.079 119.070 0.065 0.000 2.928 98 H HA 0.268 nan 4.556 nan 0.000 0.371 98 H C -1.681 173.646 175.328 -0.001 0.000 1.186 98 H CA -1.386 54.683 56.048 0.034 0.000 1.134 98 H CB 3.606 33.378 29.762 0.017 0.000 1.824 98 H HN -0.133 8.362 8.280 0.203 -0.093 0.554 99 V N 2.374 122.363 119.914 0.124 0.000 2.384 99 V HA 0.253 nan 4.120 nan 0.000 0.287 99 V C -1.073 175.054 176.094 0.055 0.000 1.020 99 V CA -2.486 59.849 62.300 0.057 0.000 0.850 99 V CB 1.436 33.278 31.823 0.032 0.000 0.987 99 V HN 0.230 8.502 8.190 0.137 0.000 0.436 100 P HA 0.359 nan 4.420 nan 0.000 0.279 100 P C -2.145 175.150 177.300 -0.009 0.000 1.252 100 P CA -1.049 62.060 63.100 0.014 0.000 0.811 100 P CB 1.508 33.217 31.700 0.015 0.000 1.035 101 R N -0.275 120.199 120.500 -0.043 0.000 2.489 101 R HA -0.090 nan 4.340 nan 0.000 0.287 101 R C -0.249 175.938 176.300 -0.187 0.000 1.053 101 R CA 0.431 56.449 56.100 -0.138 0.000 1.036 101 R CB 0.598 30.799 30.300 -0.164 0.000 0.966 101 R HN 0.201 8.454 8.270 -0.029 0.000 0.432 102 T N 2.321 116.703 114.554 -0.287 0.000 2.901 102 T HA 0.494 nan 4.350 nan 0.000 0.293 102 T C -2.195 172.283 174.700 -0.370 0.000 1.084 102 T CA -2.000 59.992 62.100 -0.180 0.000 1.008 102 T CB 2.694 71.534 68.868 -0.048 0.000 1.170 102 T HN 0.042 8.103 8.240 -0.299 0.000 0.509 103 F N -1.727 118.221 119.950 -0.003 0.000 2.593 103 F HA 0.732 nan 4.527 nan 0.000 0.320 103 F C -0.092 175.763 175.800 0.092 0.000 1.060 103 F CA -1.740 56.278 58.000 0.031 0.000 0.940 103 F CB 3.342 42.312 39.000 -0.051 0.000 1.268 103 F HN 0.186 8.680 8.300 0.323 0.000 0.475 104 G N -0.849 108.169 108.800 0.364 0.000 2.621 104 G HA2 0.015 nan 3.960 nan 0.000 0.271 104 G HA3 0.015 nan 3.960 nan 0.000 0.271 104 G C -0.559 174.561 174.900 0.367 0.000 1.236 104 G CA -0.883 44.380 45.100 0.271 0.000 0.958 104 G HN 0.240 8.777 8.290 0.411 0.000 0.512 105 G N -1.626 107.308 108.800 0.223 0.000 2.448 105 G HA2 -0.138 nan 3.960 nan 0.000 0.218 105 G HA3 -0.138 nan 3.960 nan 0.000 0.218 105 G C -0.424 174.537 174.900 0.102 0.000 1.135 105 G CA -0.022 45.192 45.100 0.191 0.000 0.784 105 G HN 0.363 8.750 8.290 0.161 0.000 0.543 106 G N -1.945 106.819 108.800 -0.061 0.000 2.440 106 G HA2 -0.201 nan 3.960 nan 0.000 0.684 106 G HA3 -0.201 nan 3.960 nan 0.000 0.684 106 G C -1.838 172.965 174.900 -0.162 0.000 1.309 106 G CA -0.669 44.139 45.100 -0.487 0.000 0.931 106 G HN -0.982 7.476 8.290 0.056 -0.134 0.612 107 T N 1.327 115.812 114.554 -0.115 0.000 3.186 107 T HA 0.127 nan 4.350 nan 0.000 0.320 107 T C -1.389 173.374 174.700 0.105 0.000 0.955 107 T CA 0.174 62.300 62.100 0.044 0.000 1.030 107 T CB 2.252 71.194 68.868 0.122 0.000 1.013 107 T HN -0.081 8.027 8.240 -0.220 0.000 0.454 108 K N 7.970 128.408 120.400 0.063 0.000 2.312 108 K HA 0.395 nan 4.320 nan 0.000 0.287 108 K C -1.926 174.756 176.600 0.136 0.000 1.062 108 K CA -0.477 55.866 56.287 0.093 0.000 0.934 108 K CB 1.196 33.727 32.500 0.052 0.000 1.027 108 K HN 0.020 8.289 8.250 0.033 0.000 0.478 109 L N 7.555 128.906 121.223 0.214 0.000 2.260 109 L HA 0.216 nan 4.340 nan 0.000 0.289 109 L C -1.918 175.040 176.870 0.148 0.000 1.057 109 L CA -0.993 53.963 54.840 0.193 0.000 0.811 109 L CB 1.113 43.371 42.059 0.332 0.000 1.184 109 L HN -0.139 8.249 8.230 0.264 0.000 0.429 110 E N 6.032 126.301 120.200 0.115 0.000 2.133 110 E HA 0.331 nan 4.350 nan 0.000 0.274 110 E C -1.002 175.667 176.600 0.115 0.000 0.930 110 E CA -1.899 54.577 56.400 0.127 0.000 0.770 110 E CB 1.961 31.741 29.700 0.135 0.000 1.104 110 E HN -0.039 8.256 8.360 0.097 0.123 0.403 111 I N 5.092 125.720 120.570 0.097 0.000 2.720 111 I HA 0.060 nan 4.170 nan 0.000 0.287 111 I C -0.746 175.422 176.117 0.085 0.000 1.090 111 I CA 0.656 61.986 61.300 0.050 0.000 1.384 111 I CB 0.933 38.919 38.000 -0.023 0.000 1.420 111 I HN -0.044 8.441 8.210 0.094 -0.219 0.575 112 K N 4.018 124.443 120.400 0.041 0.000 2.259 112 K HA 0.390 nan 4.320 nan 0.000 0.252 112 K C -2.382 174.163 176.600 -0.092 0.000 0.936 112 K CA -1.113 55.225 56.287 0.085 0.000 0.810 112 K CB 2.571 35.138 32.500 0.111 0.000 1.143 112 K HN 0.374 8.630 8.250 0.011 0.000 0.427 113 R N 1.025 121.393 120.500 -0.219 0.000 2.909 113 R HA 0.326 nan 4.340 nan 0.000 0.262 113 R C -1.806 174.454 176.300 -0.067 0.000 1.095 113 R CA -1.332 54.611 56.100 -0.262 0.000 0.965 113 R CB 1.360 31.355 30.300 -0.509 0.000 1.300 113 R HN 0.150 8.355 8.270 -0.108 0.000 0.442 114 A N -0.746 122.056 122.820 -0.029 0.000 2.313 114 A HA 0.092 nan 4.320 nan 0.000 0.261 114 A C -0.459 177.272 177.584 0.245 0.000 1.090 114 A CA -0.671 51.426 52.037 0.100 0.000 0.807 114 A CB 0.316 19.351 19.000 0.059 0.000 1.055 114 A HN 0.146 8.248 8.150 -0.082 0.000 0.492 115 D N -1.308 119.265 120.400 0.288 0.000 2.372 115 D HA 0.060 nan 4.640 nan 0.000 0.243 115 D C -1.459 175.025 176.300 0.307 0.000 1.121 115 D CA 0.755 54.980 54.000 0.376 0.000 0.898 115 D CB 0.591 41.549 40.800 0.263 0.000 1.202 115 D HN -0.140 8.355 8.370 0.208 0.000 0.428 116 A N 1.092 124.138 122.820 0.377 0.000 2.408 116 A HA 0.353 nan 4.320 nan 0.000 0.295 116 A C -2.129 175.572 177.584 0.195 0.000 1.040 116 A CA -0.649 51.541 52.037 0.254 0.000 0.707 116 A CB 3.593 22.735 19.000 0.236 0.000 1.235 116 A HN 0.678 9.008 8.150 0.508 0.124 0.418 117 A N 3.345 126.208 122.820 0.073 0.000 2.354 117 A HA 0.487 nan 4.320 nan 0.000 0.269 117 A C -1.777 175.753 177.584 -0.089 0.000 1.109 117 A CA -3.779 48.196 52.037 -0.103 0.000 0.800 117 A CB -0.724 18.259 19.000 -0.028 0.000 1.045 117 A HN 0.285 8.490 8.150 0.091 0.000 0.489 118 P HA 0.036 nan 4.420 nan 0.000 0.272 118 P C -1.083 176.199 177.300 -0.030 0.000 1.230 118 P CA -0.510 62.548 63.100 -0.070 0.000 0.788 118 P CB 0.384 31.871 31.700 -0.355 0.000 0.949 119 T N 3.459 118.038 114.554 0.042 0.000 2.788 119 T HA 0.301 nan 4.350 nan 0.000 0.296 119 T C -0.748 173.975 174.700 0.039 0.000 1.009 119 T CA -0.114 62.008 62.100 0.036 0.000 0.949 119 T CB 0.841 69.746 68.868 0.063 0.000 0.946 119 T HN 0.108 8.372 8.240 0.108 0.041 0.453 120 V N 6.159 126.068 119.914 -0.007 0.000 2.617 120 V HA 0.672 nan 4.120 nan 0.000 0.298 120 V C -1.071 175.008 176.094 -0.024 0.000 1.048 120 V CA -1.401 60.886 62.300 -0.022 0.000 0.964 120 V CB 1.122 32.893 31.823 -0.087 0.000 1.004 120 V HN 0.417 8.592 8.190 -0.024 0.000 0.466 121 S N 2.193 117.871 115.700 -0.038 0.000 2.566 121 S HA 0.283 nan 4.470 nan 0.000 0.273 121 S C -2.072 172.339 174.600 -0.314 0.000 1.157 121 S CA -0.264 57.828 58.200 -0.180 0.000 0.938 121 S CB 3.098 66.249 63.200 -0.083 0.000 1.087 121 S HN -0.070 8.238 8.310 -0.004 0.000 0.474 122 I N 4.274 124.602 120.570 -0.404 0.000 2.493 122 I HA 0.740 nan 4.170 nan 0.000 0.298 122 I C -1.716 174.050 176.117 -0.586 0.000 0.998 122 I CA -1.668 59.486 61.300 -0.245 0.000 1.137 122 I CB 2.787 40.850 38.000 0.105 0.000 1.310 122 I HN 0.098 8.074 8.210 -0.389 0.000 0.445 123 F N 6.074 125.979 119.950 -0.076 0.000 2.536 123 F HA 0.494 nan 4.527 nan 0.000 0.322 123 F C -2.495 173.141 175.800 -0.273 0.000 1.144 123 F CA -3.010 54.872 58.000 -0.197 0.000 0.924 123 F CB 2.320 41.201 39.000 -0.198 0.000 1.181 123 F HN 0.679 9.010 8.300 0.051 0.000 0.438 124 P HA 0.256 nan 4.420 nan 0.000 0.272 124 P C -2.301 174.812 177.300 -0.312 0.000 1.230 124 P CA -1.116 61.671 63.100 -0.522 0.000 0.788 124 P CB -0.516 30.795 31.700 -0.648 0.000 0.949 125 P HA 0.001 nan 4.420 nan 0.000 0.267 125 P C -1.511 175.652 177.300 -0.230 0.000 1.201 125 P CA 0.086 62.952 63.100 -0.390 0.000 0.775 125 P CB 0.511 31.819 31.700 -0.652 0.000 0.854 126 S N 2.286 117.884 115.700 -0.169 0.000 2.610 126 S HA 0.163 nan 4.470 nan 0.000 0.273 126 S C 1.420 175.969 174.600 -0.086 0.000 1.274 126 S CA -0.470 57.665 58.200 -0.109 0.000 1.023 126 S CB 2.278 65.421 63.200 -0.094 0.000 0.962 126 S HN 0.173 8.376 8.310 -0.178 0.000 0.523 127 S N 3.373 119.040 115.700 -0.055 0.000 2.368 127 S HA -0.326 nan 4.470 nan 0.000 0.225 127 S C 1.860 176.439 174.600 -0.034 0.000 1.030 127 S CA 3.218 61.398 58.200 -0.033 0.000 0.999 127 S CB -0.487 62.701 63.200 -0.020 0.000 0.844 127 S HN 0.670 8.950 8.310 -0.050 0.000 0.459 128 E N 0.668 120.844 120.200 -0.040 0.000 2.110 128 E HA -0.305 nan 4.350 nan 0.000 0.193 128 E C 2.196 178.771 176.600 -0.042 0.000 0.988 128 E CA 2.657 59.035 56.400 -0.036 0.000 0.804 128 E CB -0.560 29.118 29.700 -0.037 0.000 0.745 128 E HN 0.363 8.688 8.360 -0.044 0.008 0.458 129 Q N -0.309 119.456 119.800 -0.058 0.000 2.096 129 Q HA -0.187 nan 4.340 nan 0.000 0.197 129 Q C 2.508 178.472 176.000 -0.060 0.000 0.964 129 Q CA 2.426 58.190 55.803 -0.066 0.000 0.838 129 Q CB 0.247 28.929 28.738 -0.093 0.000 0.906 129 Q HN -0.746 7.377 8.270 -0.068 0.106 0.444 130 L N -0.854 120.331 121.223 -0.064 0.000 2.043 130 L HA -0.447 nan 4.340 nan 0.000 0.212 130 L C 2.658 179.520 176.870 -0.014 0.000 1.075 130 L CA 3.056 57.874 54.840 -0.038 0.000 0.752 130 L CB -0.259 41.791 42.059 -0.015 0.000 0.891 130 L HN 0.185 8.370 8.230 -0.075 0.000 0.432 131 T N 0.518 115.063 114.554 -0.015 0.000 2.778 131 T HA -0.272 nan 4.350 nan 0.000 0.269 131 T C 1.308 176.002 174.700 -0.010 0.000 1.050 131 T CA 3.548 65.642 62.100 -0.009 0.000 1.137 131 T CB -0.475 68.387 68.868 -0.011 0.000 0.860 131 T HN -0.258 7.964 8.240 -0.021 0.005 0.468 132 S N -0.543 115.147 115.700 -0.018 0.000 2.522 132 S HA -0.089 nan 4.470 nan 0.000 0.227 132 S C 0.626 175.218 174.600 -0.014 0.000 0.986 132 S CA 0.485 58.674 58.200 -0.017 0.000 0.929 132 S CB 0.698 63.884 63.200 -0.024 0.000 0.769 132 S HN -0.262 7.897 8.310 -0.024 0.136 0.529 133 G N 0.017 108.810 108.800 -0.012 0.000 2.184 133 G HA2 -0.239 nan 3.960 nan 0.000 0.206 133 G HA3 -0.239 nan 3.960 nan 0.000 0.206 133 G C -1.217 173.677 174.900 -0.010 0.000 0.995 133 G CA -0.262 44.835 45.100 -0.005 0.000 0.651 133 G HN 0.069 8.155 8.290 -0.014 0.195 0.511 134 G N -0.358 108.424 108.800 -0.030 0.000 2.511 134 G HA2 0.787 nan 3.960 nan 0.000 0.318 134 G HA3 0.787 nan 3.960 nan 0.000 0.318 134 G C -2.313 172.530 174.900 -0.094 0.000 1.210 134 G CA -1.504 43.566 45.100 -0.049 0.000 0.969 134 G HN -0.786 7.483 8.290 -0.035 0.000 0.484 135 A N 0.563 123.301 122.820 -0.136 0.000 2.745 135 A HA 0.271 nan 4.320 nan 0.000 0.301 135 A C -1.258 176.149 177.584 -0.295 0.000 1.188 135 A CA -0.508 51.355 52.037 -0.289 0.000 0.746 135 A CB 1.080 19.832 19.000 -0.414 0.000 1.207 135 A HN -0.052 8.036 8.150 -0.103 0.000 0.432 136 S N 4.295 119.841 115.700 -0.257 0.000 2.416 136 S HA 0.452 nan 4.470 nan 0.000 0.287 136 S C -0.164 174.275 174.600 -0.268 0.000 1.139 136 S CA 0.195 58.255 58.200 -0.233 0.000 1.058 136 S CB 0.286 63.389 63.200 -0.162 0.000 0.967 136 S HN 0.023 8.556 8.310 -0.232 -0.362 0.495 137 V N 7.215 126.940 119.914 -0.315 0.000 2.567 137 V HA 0.245 nan 4.120 nan 0.000 0.289 137 V C -1.348 174.635 176.094 -0.185 0.000 1.049 137 V CA -0.516 61.636 62.300 -0.246 0.000 0.969 137 V CB 1.065 32.734 31.823 -0.255 0.000 0.995 137 V HN 0.850 8.824 8.190 -0.360 0.000 0.471 138 V N 4.696 124.618 119.914 0.012 0.000 2.735 138 V HA 0.678 nan 4.120 nan 0.000 0.310 138 V C -2.323 173.849 176.094 0.130 0.000 1.061 138 V CA -1.751 60.566 62.300 0.029 0.000 0.913 138 V CB 3.397 35.108 31.823 -0.186 0.000 1.005 138 V HN 0.386 8.611 8.190 0.060 0.000 0.428 139 c N 5.450 124.123 118.600 0.122 0.000 2.431 139 c HA 0.777 nan 4.570 nan 0.000 0.321 139 c C -2.008 172.075 174.090 -0.011 0.000 1.202 139 c CA -2.057 54.284 56.329 0.020 0.000 1.398 139 c CB 1.601 44.092 42.510 -0.032 0.000 2.047 139 c HN 0.813 9.148 8.230 0.175 0.000 0.465 140 F N 7.066 127.109 119.950 0.154 0.000 2.444 140 F HA 0.657 nan 4.527 nan 0.000 0.342 140 F C -1.340 174.491 175.800 0.052 0.000 1.121 140 F CA -2.673 55.402 58.000 0.124 0.000 0.997 140 F CB 2.232 41.352 39.000 0.200 0.000 1.130 140 F HN 0.609 8.954 8.300 0.076 0.000 0.454 141 L N 4.103 125.465 121.223 0.231 0.000 2.335 141 L HA 0.253 nan 4.340 nan 0.000 0.268 141 L C -1.580 175.462 176.870 0.288 0.000 1.037 141 L CA -0.794 54.120 54.840 0.123 0.000 0.895 141 L CB -0.187 41.828 42.059 -0.074 0.000 1.266 141 L HN 0.907 9.291 8.230 0.257 0.000 0.439 142 N N 3.975 122.819 118.700 0.239 0.000 2.489 142 N HA 0.272 nan 4.740 nan 0.000 0.284 142 N C -0.209 175.451 175.510 0.250 0.000 1.158 142 N CA -0.434 52.751 53.050 0.225 0.000 0.965 142 N CB 1.550 40.112 38.487 0.125 0.000 1.195 142 N HN 0.689 9.081 8.380 0.184 0.098 0.506 143 N N -1.049 117.754 118.700 0.171 0.000 2.698 143 N HA -0.467 nan 4.740 nan 0.000 0.258 143 N C -1.217 174.422 175.510 0.215 0.000 0.978 143 N CA 1.562 54.685 53.050 0.121 0.000 0.777 143 N CB -1.848 36.682 38.487 0.073 0.000 0.907 143 N HN 0.044 8.497 8.380 0.122 0.000 0.543 144 F N -6.243 113.788 119.950 0.134 0.000 2.457 144 F HA 0.472 nan 4.527 nan 0.000 0.330 144 F C -2.247 173.781 175.800 0.381 0.000 1.069 144 F CA -2.097 55.978 58.000 0.125 0.000 1.009 144 F CB 2.106 41.060 39.000 -0.077 0.000 1.276 144 F HN -0.276 8.134 8.300 0.183 0.000 0.492 145 Y N -1.177 119.453 120.300 0.550 0.000 2.424 145 Y HA 0.377 nan 4.550 nan 0.000 0.323 145 Y C -2.711 173.546 175.900 0.594 0.000 1.174 145 Y CA -1.459 56.939 58.100 0.496 0.000 1.060 145 Y CB 3.408 42.010 38.460 0.237 0.000 1.314 145 Y HN 1.012 9.591 8.280 0.651 0.091 0.439 146 P HA 0.196 nan 4.420 nan 0.000 0.279 146 P C -0.581 176.735 177.300 0.028 0.000 1.282 146 P CA -0.770 61.924 63.100 -0.677 0.000 0.788 146 P CB 1.754 33.082 31.700 -0.620 0.000 1.139 147 K N -2.362 117.921 120.400 -0.196 0.000 2.519 147 K HA -0.256 nan 4.320 nan 0.000 0.196 147 K C -0.578 176.019 176.600 -0.004 0.000 1.041 147 K CA 1.348 57.411 56.287 -0.373 0.000 0.954 147 K CB -0.250 31.641 32.500 -1.015 0.000 0.774 147 K HN 0.316 8.380 8.250 -0.309 0.000 0.480 148 D N -1.029 119.373 120.400 0.003 0.000 2.352 148 D HA 0.034 nan 4.640 nan 0.000 0.245 148 D C -1.474 174.905 176.300 0.132 0.000 1.224 148 D CA 0.588 54.592 54.000 0.007 0.000 0.879 148 D CB -0.316 40.421 40.800 -0.105 0.000 1.057 148 D HN -0.365 7.875 8.370 -0.078 0.082 0.491 149 I N 2.470 123.203 120.570 0.272 0.000 3.004 149 I HA 0.371 nan 4.170 nan 0.000 0.305 149 I C -2.699 173.549 176.117 0.219 0.000 1.312 149 I CA -1.424 59.999 61.300 0.206 0.000 0.992 149 I CB 4.347 42.379 38.000 0.053 0.000 1.282 149 I HN -0.482 7.921 8.210 0.323 0.000 0.449 150 N N 3.200 121.943 118.700 0.072 0.000 2.336 150 N HA 0.329 nan 4.740 nan 0.000 0.290 150 N C -2.406 173.073 175.510 -0.051 0.000 1.058 150 N CA -0.441 52.640 53.050 0.051 0.000 0.865 150 N CB 3.217 41.732 38.487 0.046 0.000 1.581 150 N HN -0.212 8.175 8.380 0.013 0.000 0.480 151 V N -4.534 115.330 119.914 -0.085 0.000 2.732 151 V HA 0.711 nan 4.120 nan 0.000 0.310 151 V C -0.984 174.994 176.094 -0.193 0.000 1.053 151 V CA -2.994 59.186 62.300 -0.201 0.000 0.957 151 V CB 1.694 33.341 31.823 -0.292 0.000 1.018 151 V HN 0.096 8.267 8.190 -0.032 0.000 0.452 152 K N 3.008 123.236 120.400 -0.287 0.000 2.443 152 K HA 0.448 nan 4.320 nan 0.000 0.252 152 K C -1.676 174.738 176.600 -0.309 0.000 0.933 152 K CA -0.968 55.201 56.287 -0.195 0.000 0.792 152 K CB 4.401 36.833 32.500 -0.113 0.000 1.185 152 K HN 0.708 8.643 8.250 -0.367 0.095 0.425 153 W N 5.892 127.187 121.300 -0.009 0.000 2.288 153 W HA 0.253 nan 4.660 nan 0.000 0.325 153 W C -1.056 175.445 176.519 -0.030 0.000 1.019 153 W CA -1.458 55.885 57.345 -0.003 0.000 1.403 153 W CB 1.009 30.483 29.460 0.024 0.000 1.226 153 W HN 0.852 9.126 8.180 0.158 0.000 0.391 154 K N 4.638 125.114 120.400 0.125 0.000 2.292 154 K HA 0.419 nan 4.320 nan 0.000 0.270 154 K C -0.031 176.547 176.600 -0.037 0.000 1.062 154 K CA -0.706 55.592 56.287 0.019 0.000 0.916 154 K CB 0.146 32.621 32.500 -0.042 0.000 1.166 154 K HN 0.302 8.598 8.250 0.078 0.000 0.458 155 I N 6.167 126.680 120.570 -0.095 0.000 2.104 155 I HA -0.449 nan 4.170 nan 0.000 0.218 155 I C 0.567 176.418 176.117 -0.443 0.000 1.048 155 I CA 4.298 65.408 61.300 -0.316 0.000 1.344 155 I CB 0.297 38.114 38.000 -0.305 0.000 1.116 155 I HN 0.247 8.425 8.210 -0.052 0.000 0.392 156 D N -1.168 118.949 120.400 -0.472 0.000 2.538 156 D HA -0.024 nan 4.640 nan 0.000 0.234 156 D C -0.063 176.098 176.300 -0.232 0.000 1.191 156 D CA 0.815 54.591 54.000 -0.374 0.000 0.828 156 D CB -0.289 40.270 40.800 -0.402 0.000 0.981 156 D HN -0.231 7.823 8.370 -0.526 0.000 0.490 157 G N -3.269 105.416 108.800 -0.192 0.000 2.253 157 G HA2 -0.296 nan 3.960 nan 0.000 0.209 157 G HA3 -0.296 nan 3.960 nan 0.000 0.209 157 G C -1.121 173.718 174.900 -0.103 0.000 0.997 157 G CA -0.031 44.993 45.100 -0.126 0.000 0.640 157 G HN 0.247 8.291 8.290 -0.209 0.120 0.496 158 S N -0.143 115.483 115.700 -0.125 0.000 2.537 158 S HA -0.004 nan 4.470 nan 0.000 0.275 158 S C -0.765 173.806 174.600 -0.048 0.000 1.272 158 S CA -1.129 57.019 58.200 -0.087 0.000 1.050 158 S CB 1.046 64.182 63.200 -0.108 0.000 0.961 158 S HN -0.491 7.639 8.310 -0.178 0.073 0.496 159 E N 4.187 124.376 120.200 -0.018 0.000 1.985 159 E HA -0.126 nan 4.350 nan 0.000 0.268 159 E C -0.995 175.631 176.600 0.044 0.000 1.219 159 E CA -0.360 56.052 56.400 0.020 0.000 0.942 159 E CB 0.201 29.910 29.700 0.016 0.000 1.045 159 E HN 0.463 8.809 8.360 -0.024 0.000 0.413 160 R N 7.707 128.257 120.500 0.082 0.000 2.288 160 R HA -0.046 nan 4.340 nan 0.000 0.330 160 R C -0.731 175.640 176.300 0.118 0.000 1.069 160 R CA -0.562 55.591 56.100 0.088 0.000 0.941 160 R CB -0.078 30.280 30.300 0.097 0.000 0.998 160 R HN 0.508 8.841 8.270 0.105 0.000 0.452 161 Q N 6.841 126.688 119.800 0.079 0.000 2.644 161 Q HA 0.132 nan 4.340 nan 0.000 0.245 161 Q C -1.315 174.719 176.000 0.057 0.000 1.064 161 Q CA -0.334 55.518 55.803 0.082 0.000 0.860 161 Q CB 0.272 29.049 28.738 0.066 0.000 1.145 161 Q HN 0.340 8.644 8.270 0.056 0.000 0.515 162 N N 1.825 120.554 118.700 0.048 0.000 4.251 162 N HA -0.056 nan 4.740 nan 0.000 0.189 162 N C -0.861 174.648 175.510 -0.002 0.000 1.037 162 N CA 0.563 53.628 53.050 0.025 0.000 1.139 162 N CB 1.171 39.672 38.487 0.022 0.000 1.614 162 N HN 0.004 8.417 8.380 0.055 0.000 0.802 163 G N 0.933 109.731 108.800 -0.004 0.000 2.225 163 G HA2 -0.278 nan 3.960 nan 0.000 0.264 163 G HA3 -0.278 nan 3.960 nan 0.000 0.264 163 G C -2.296 172.567 174.900 -0.062 0.000 1.060 163 G CA 0.335 45.416 45.100 -0.031 0.000 0.833 163 G HN 0.179 8.475 8.290 0.011 0.000 0.498 164 V N 0.683 120.590 119.914 -0.011 0.000 2.384 164 V HA 0.394 nan 4.120 nan 0.000 0.287 164 V C -0.894 175.240 176.094 0.066 0.000 1.020 164 V CA -1.119 61.190 62.300 0.016 0.000 0.850 164 V CB 1.233 33.140 31.823 0.140 0.000 0.987 164 V HN -0.582 7.621 8.190 0.023 0.000 0.436 165 L N 8.615 129.875 121.223 0.063 0.000 2.287 165 L HA 0.372 nan 4.340 nan 0.000 0.287 165 L C -1.503 175.428 176.870 0.101 0.000 1.022 165 L CA -1.137 53.749 54.840 0.076 0.000 0.814 165 L CB 1.131 43.219 42.059 0.049 0.000 1.217 165 L HN 0.726 8.859 8.230 0.036 0.119 0.420 166 N N 4.459 123.220 118.700 0.101 0.000 2.321 166 N HA 0.362 nan 4.740 nan 0.000 0.299 166 N C -1.750 173.796 175.510 0.059 0.000 1.048 166 N CA -0.791 52.284 53.050 0.042 0.000 0.836 166 N CB 2.694 41.208 38.487 0.046 0.000 1.269 166 N HN 0.254 8.704 8.380 0.117 0.000 0.486 167 S N 3.384 119.064 115.700 -0.032 0.000 2.575 167 S HA 0.292 nan 4.470 nan 0.000 0.278 167 S C -1.972 172.633 174.600 0.009 0.000 1.139 167 S CA -0.824 57.431 58.200 0.091 0.000 0.954 167 S CB 1.546 64.811 63.200 0.108 0.000 1.054 167 S HN -0.013 8.221 8.310 -0.127 0.000 0.483 168 W N 3.140 124.510 121.300 0.117 0.000 2.647 168 W HA 0.566 nan 4.660 nan 0.000 0.353 168 W C -0.582 175.999 176.519 0.103 0.000 1.080 168 W CA -1.422 55.998 57.345 0.124 0.000 1.208 168 W CB 2.043 31.564 29.460 0.101 0.000 1.396 168 W HN 0.098 8.613 8.180 0.559 0.000 0.573 169 T N 0.319 115.092 114.554 0.365 0.000 2.859 169 T HA 0.340 nan 4.350 nan 0.000 0.281 169 T C 0.288 175.152 174.700 0.274 0.000 1.005 169 T CA -1.317 60.922 62.100 0.232 0.000 1.025 169 T CB 1.699 70.650 68.868 0.138 0.000 0.977 169 T HN 0.201 8.686 8.240 0.409 0.000 0.458 170 D N 3.383 123.898 120.400 0.192 0.000 2.325 170 D HA -0.229 nan 4.640 nan 0.000 0.237 170 D C -0.223 176.158 176.300 0.134 0.000 1.328 170 D CA 0.816 54.933 54.000 0.195 0.000 0.918 170 D CB 0.640 41.505 40.800 0.109 0.000 1.156 170 D HN 0.198 8.655 8.370 0.146 0.000 0.485 171 Q N -0.788 119.046 119.800 0.056 0.000 2.337 171 Q HA -0.150 nan 4.340 nan 0.000 0.270 171 Q C -0.670 175.225 176.000 -0.176 0.000 1.002 171 Q CA 0.369 55.983 55.803 -0.314 0.000 0.888 171 Q CB 0.857 29.431 28.738 -0.273 0.000 1.222 171 Q HN 0.012 8.381 8.270 0.166 0.000 0.400 172 D N 4.044 124.309 120.400 -0.225 0.000 2.351 172 D HA 0.084 nan 4.640 nan 0.000 0.251 172 D C 0.900 177.137 176.300 -0.105 0.000 1.137 172 D CA -0.579 53.345 54.000 -0.127 0.000 0.879 172 D CB 1.826 42.553 40.800 -0.121 0.000 1.181 172 D HN -0.178 7.981 8.370 -0.353 0.000 0.448 173 S N 5.478 121.142 115.700 -0.061 0.000 2.547 173 S HA -0.124 nan 4.470 nan 0.000 0.235 173 S C 0.290 174.863 174.600 -0.045 0.000 0.980 173 S CA 2.154 60.329 58.200 -0.042 0.000 0.941 173 S CB -0.107 63.081 63.200 -0.020 0.000 0.763 173 S HN 0.355 8.636 8.310 -0.047 0.000 0.532 174 K N 0.443 120.809 120.400 -0.057 0.000 2.216 174 K HA 0.151 nan 4.320 nan 0.000 0.207 174 K C 0.723 177.281 176.600 -0.070 0.000 1.041 174 K CA 1.118 57.374 56.287 -0.051 0.000 0.966 174 K CB 0.840 33.316 32.500 -0.040 0.000 0.955 174 K HN -0.471 7.926 8.250 -0.064 -0.186 0.468 175 D N -1.946 118.400 120.400 -0.090 0.000 2.327 175 D HA 0.049 nan 4.640 nan 0.000 0.205 175 D C -0.358 175.833 176.300 -0.182 0.000 0.989 175 D CA 1.209 55.142 54.000 -0.112 0.000 0.873 175 D CB 1.569 42.316 40.800 -0.090 0.000 0.955 175 D HN -0.808 7.740 8.370 -0.088 -0.231 0.515 176 S N -5.470 110.102 115.700 -0.213 0.000 3.382 176 S HA -0.303 nan 4.470 nan 0.000 0.293 176 S C -1.757 172.591 174.600 -0.419 0.000 1.262 176 S CA 1.157 59.177 58.200 -0.299 0.000 0.969 176 S CB -0.547 62.476 63.200 -0.295 0.000 1.136 176 S HN 0.177 8.269 8.310 -0.174 0.114 0.635 177 T N -7.401 106.945 114.554 -0.346 0.000 2.937 177 T HA 0.523 nan 4.350 nan 0.000 0.283 177 T C -1.500 172.884 174.700 -0.527 0.000 1.012 177 T CA -1.999 59.943 62.100 -0.264 0.000 0.997 177 T CB 2.130 70.957 68.868 -0.069 0.000 1.136 177 T HN -0.918 7.116 8.240 -0.269 0.044 0.551 178 Y N -1.717 118.456 120.300 -0.210 0.000 2.630 178 Y HA 0.733 nan 4.550 nan 0.000 0.337 178 Y C -1.189 174.447 175.900 -0.440 0.000 1.051 178 Y CA -2.112 55.794 58.100 -0.324 0.000 1.121 178 Y CB 3.843 42.061 38.460 -0.404 0.000 1.299 178 Y HN 0.662 8.837 8.280 -0.175 0.000 0.498 179 S N -2.355 113.366 115.700 0.035 0.000 2.607 179 S HA 0.830 nan 4.470 nan 0.000 0.273 179 S C -2.154 172.579 174.600 0.222 0.000 1.148 179 S CA -0.778 57.517 58.200 0.159 0.000 0.833 179 S CB 3.582 66.842 63.200 0.100 0.000 1.130 179 S HN -0.014 8.417 8.310 0.203 0.000 0.470 180 M N -1.886 117.824 119.600 0.183 0.000 2.643 180 M HA 0.700 nan 4.480 nan 0.000 0.276 180 M C -2.516 173.823 176.300 0.065 0.000 1.200 180 M CA 0.018 55.289 55.300 -0.048 0.000 0.863 180 M CB 4.769 37.016 32.600 -0.589 0.000 1.711 180 M HN 0.275 8.718 8.290 0.254 0.000 0.492 181 S N -1.257 114.485 115.700 0.070 0.000 2.707 181 S HA 0.564 nan 4.470 nan 0.000 0.312 181 S C -0.968 173.710 174.600 0.131 0.000 1.116 181 S CA -1.254 57.106 58.200 0.266 0.000 1.078 181 S CB 0.959 64.438 63.200 0.465 0.000 0.997 181 S HN 0.332 8.622 8.310 -0.033 0.000 0.477 182 S N 4.376 120.167 115.700 0.151 0.000 2.525 182 S HA 0.422 nan 4.470 nan 0.000 0.278 182 S C -1.371 173.469 174.600 0.401 0.000 1.234 182 S CA -0.883 57.474 58.200 0.262 0.000 1.058 182 S CB 1.506 64.859 63.200 0.254 0.000 0.983 182 S HN 0.570 8.966 8.310 0.143 0.000 0.495 183 T N 8.336 123.043 114.554 0.255 0.000 2.906 183 T HA 0.434 nan 4.350 nan 0.000 0.302 183 T C -1.976 172.597 174.700 -0.212 0.000 1.002 183 T CA -0.023 62.095 62.100 0.030 0.000 0.988 183 T CB 1.801 70.674 68.868 0.009 0.000 0.972 183 T HN 0.522 8.797 8.240 0.223 0.098 0.447 184 L N 8.673 129.507 121.223 -0.648 0.000 2.275 184 L HA 0.698 nan 4.340 nan 0.000 0.288 184 L C -2.253 174.364 176.870 -0.422 0.000 1.046 184 L CA -1.480 52.910 54.840 -0.750 0.000 0.805 184 L CB 2.534 43.709 42.059 -1.473 0.000 1.193 184 L HN 0.493 8.242 8.230 -0.801 0.000 0.426 185 T N 9.325 123.727 114.554 -0.253 0.000 2.807 185 T HA 0.606 nan 4.350 nan 0.000 0.279 185 T C -1.190 173.448 174.700 -0.103 0.000 0.993 185 T CA 0.084 62.083 62.100 -0.167 0.000 0.970 185 T CB 1.112 69.910 68.868 -0.117 0.000 0.950 185 T HN 0.329 8.438 8.240 -0.219 0.000 0.441 186 L N 4.328 125.508 121.223 -0.073 0.000 2.183 186 L HA 0.749 nan 4.340 nan 0.000 0.253 186 L C -0.533 176.340 176.870 0.004 0.000 1.048 186 L CA -1.987 52.855 54.840 0.004 0.000 0.890 186 L CB 4.406 46.518 42.059 0.090 0.000 1.476 186 L HN 0.163 8.328 8.230 -0.110 0.000 0.455 187 T N -4.959 109.620 114.554 0.042 0.000 2.943 187 T HA 0.398 nan 4.350 nan 0.000 0.284 187 T C 0.678 175.425 174.700 0.079 0.000 1.015 187 T CA -1.844 60.277 62.100 0.035 0.000 1.042 187 T CB 1.826 70.713 68.868 0.031 0.000 1.055 187 T HN -0.209 8.231 8.240 0.065 -0.161 0.500 188 K N 2.430 122.869 120.400 0.065 0.000 2.059 188 K HA -0.529 nan 4.320 nan 0.000 0.212 188 K C 1.174 177.852 176.600 0.130 0.000 1.050 188 K CA 4.505 60.863 56.287 0.119 0.000 0.927 188 K CB -0.073 32.470 32.500 0.070 0.000 0.714 188 K HN 0.149 8.322 8.250 0.033 0.097 0.447 189 D N -1.958 118.482 120.400 0.067 0.000 2.103 189 D HA -0.362 nan 4.640 nan 0.000 0.190 189 D C 2.614 178.928 176.300 0.024 0.000 0.997 189 D CA 4.115 58.135 54.000 0.033 0.000 0.833 189 D CB -0.542 40.268 40.800 0.017 0.000 0.961 189 D HN 0.297 8.699 8.370 0.052 -0.000 0.447 190 E N -0.801 119.431 120.200 0.053 0.000 2.077 190 E HA -0.365 nan 4.350 nan 0.000 0.193 190 E C 1.757 178.426 176.600 0.114 0.000 0.989 190 E CA 2.436 58.870 56.400 0.057 0.000 0.800 190 E CB 0.010 29.772 29.700 0.103 0.000 0.746 190 E HN -0.771 7.627 8.360 0.063 0.000 0.452 191 Y N -0.382 119.956 120.300 0.064 0.000 2.128 191 Y HA -0.435 nan 4.550 nan 0.000 0.284 191 Y C 1.838 177.811 175.900 0.121 0.000 1.154 191 Y CA 2.246 60.416 58.100 0.117 0.000 1.149 191 Y CB 0.252 38.718 38.460 0.011 0.000 0.976 191 Y HN 0.030 8.450 8.280 0.253 0.012 0.505 192 E N -1.916 118.206 120.200 -0.130 0.000 2.058 192 E HA -0.431 nan 4.350 nan 0.000 0.194 192 E C 2.074 178.551 176.600 -0.204 0.000 0.997 192 E CA 2.681 58.961 56.400 -0.200 0.000 0.801 192 E CB -0.563 29.089 29.700 -0.080 0.000 0.746 192 E HN 0.142 8.528 8.360 0.043 0.000 0.450 193 R N -3.835 116.523 120.500 -0.237 0.000 2.377 193 R HA -0.244 nan 4.340 nan 0.000 0.207 193 R C 0.757 176.690 176.300 -0.611 0.000 1.075 193 R CA 0.968 56.832 56.100 -0.394 0.000 1.035 193 R CB -0.272 29.765 30.300 -0.437 0.000 0.857 193 R HN -0.765 7.395 8.270 -0.183 0.000 0.475 194 H N -2.614 116.424 119.070 -0.054 0.000 2.895 194 H HA 0.257 nan 4.556 nan 0.000 0.373 194 H C -1.518 173.747 175.328 -0.104 0.000 1.174 194 H CA -0.971 55.008 56.048 -0.116 0.000 1.144 194 H CB 3.431 33.057 29.762 -0.226 0.000 1.793 194 H HN -0.675 7.433 8.280 -0.171 0.069 0.551 195 N N 0.031 118.725 118.700 -0.009 0.000 2.499 195 N HA 0.020 nan 4.740 nan 0.000 0.182 195 N C -0.485 174.966 175.510 -0.099 0.000 1.034 195 N CA 0.814 53.852 53.050 -0.019 0.000 0.882 195 N CB 1.743 40.221 38.487 -0.016 0.000 1.125 195 N HN -0.018 8.670 8.380 -0.005 -0.311 0.436 196 S N 0.680 116.217 115.700 -0.271 0.000 2.508 196 S HA 0.309 nan 4.470 nan 0.000 0.284 196 S C -0.934 173.258 174.600 -0.680 0.000 1.192 196 S CA 0.140 58.139 58.200 -0.335 0.000 1.070 196 S CB 1.113 64.174 63.200 -0.232 0.000 1.004 196 S HN -0.383 8.094 8.310 -0.270 -0.329 0.493 197 Y N 3.738 123.767 120.300 -0.451 0.000 2.322 197 Y HA 0.046 nan 4.550 nan 0.000 0.324 197 Y C -1.635 174.132 175.900 -0.222 0.000 1.027 197 Y CA -0.572 57.300 58.100 -0.380 0.000 1.179 197 Y CB 3.167 41.183 38.460 -0.740 0.000 1.136 197 Y HN 0.311 8.327 8.280 -0.441 0.000 0.449 198 T N 5.908 120.486 114.554 0.039 0.000 2.829 198 T HA 0.594 nan 4.350 nan 0.000 0.280 198 T C -2.380 172.288 174.700 -0.054 0.000 0.999 198 T CA -0.618 61.481 62.100 -0.002 0.000 0.983 198 T CB 2.500 71.328 68.868 -0.066 0.000 0.968 198 T HN 0.515 8.780 8.240 0.041 0.000 0.446 199 c N 7.836 126.298 118.600 -0.230 0.000 2.316 199 c HA 0.725 nan 4.570 nan 0.000 0.324 199 c C -2.278 171.591 174.090 -0.368 0.000 1.226 199 c CA -2.350 53.622 56.329 -0.596 0.000 1.450 199 c CB 0.890 42.956 42.510 -0.739 0.000 2.123 199 c HN 1.216 9.247 8.230 -0.145 0.112 0.454 200 E N 6.571 126.568 120.200 -0.339 0.000 2.248 200 E HA 0.799 nan 4.350 nan 0.000 0.267 200 E C -2.573 173.894 176.600 -0.222 0.000 0.877 200 E CA -2.299 53.968 56.400 -0.223 0.000 0.759 200 E CB 3.511 33.121 29.700 -0.150 0.000 1.182 200 E HN 0.806 8.929 8.360 -0.396 0.000 0.418 201 A N 2.076 124.785 122.820 -0.186 0.000 2.386 201 A HA 0.797 nan 4.320 nan 0.000 0.311 201 A C -1.833 175.688 177.584 -0.104 0.000 1.068 201 A CA -1.636 50.301 52.037 -0.167 0.000 0.743 201 A CB 3.319 22.186 19.000 -0.223 0.000 1.258 201 A HN 0.942 8.886 8.150 -0.168 0.105 0.429 202 T N 3.283 117.797 114.554 -0.067 0.000 2.743 202 T HA 0.388 nan 4.350 nan 0.000 0.292 202 T C -1.782 172.930 174.700 0.020 0.000 0.972 202 T CA -0.847 61.238 62.100 -0.025 0.000 0.967 202 T CB 0.012 68.865 68.868 -0.025 0.000 0.926 202 T HN 0.437 8.636 8.240 -0.069 0.000 0.459 203 H N 6.023 125.040 119.070 -0.087 0.000 2.771 203 H HA 0.293 nan 4.556 nan 0.000 0.361 203 H C -0.106 175.204 175.328 -0.030 0.000 1.108 203 H CA -0.841 55.163 56.048 -0.074 0.000 1.201 203 H CB 3.044 32.718 29.762 -0.147 0.000 1.681 203 H HN 0.249 8.574 8.280 0.076 0.000 0.534 204 K N 6.656 126.866 120.400 -0.318 0.000 2.097 204 K HA -0.488 nan 4.320 nan 0.000 0.223 204 K C 0.980 177.617 176.600 0.062 0.000 1.049 204 K CA 3.385 59.574 56.287 -0.163 0.000 0.956 204 K CB -0.093 32.233 32.500 -0.291 0.000 0.746 204 K HN 0.725 8.639 8.250 -0.559 0.000 0.461 205 T N -5.576 109.152 114.554 0.290 0.000 2.795 205 T HA -0.284 nan 4.350 nan 0.000 0.266 205 T C 0.805 175.578 174.700 0.122 0.000 1.056 205 T CA 1.621 63.860 62.100 0.232 0.000 1.141 205 T CB -0.041 68.980 68.868 0.256 0.000 0.840 205 T HN -0.216 8.369 8.240 0.575 0.000 0.493 206 S N 0.923 116.684 115.700 0.103 0.000 2.541 206 S HA 0.320 nan 4.470 nan 0.000 0.280 206 S C 0.375 174.993 174.600 0.029 0.000 1.112 206 S CA -1.203 57.028 58.200 0.050 0.000 0.925 206 S CB 2.872 66.091 63.200 0.033 0.000 1.067 206 S HN -0.399 7.947 8.310 0.132 0.043 0.479 207 T N -1.267 113.297 114.554 0.016 0.000 2.951 207 T HA 0.050 nan 4.350 nan 0.000 0.268 207 T C 0.268 174.967 174.700 -0.001 0.000 1.073 207 T CA 1.552 63.655 62.100 0.006 0.000 1.134 207 T CB -0.235 68.636 68.868 0.004 0.000 0.884 207 T HN 0.402 8.653 8.240 0.018 0.000 0.479 208 S N 2.330 118.028 115.700 -0.002 0.000 2.437 208 S HA 0.410 nan 4.470 nan 0.000 0.305 208 S C -2.315 172.275 174.600 -0.016 0.000 1.109 208 S CA -3.422 54.771 58.200 -0.011 0.000 1.099 208 S CB 0.518 63.711 63.200 -0.011 0.000 1.004 208 S HN -0.498 7.789 8.310 0.002 0.025 0.475 209 P HA -0.066 nan 4.420 nan 0.000 0.265 209 P C -1.168 176.101 177.300 -0.052 0.000 1.187 209 P CA -0.075 63.001 63.100 -0.040 0.000 0.766 209 P CB 0.438 32.108 31.700 -0.051 0.000 0.820 210 I N 3.860 124.391 120.570 -0.066 0.000 2.436 210 I HA -0.131 nan 4.170 nan 0.000 0.289 210 I C -0.928 175.131 176.117 -0.098 0.000 1.083 210 I CA 0.399 61.653 61.300 -0.078 0.000 1.372 210 I CB -0.126 37.815 38.000 -0.098 0.000 1.408 210 I HN 0.243 8.411 8.210 -0.069 0.000 0.516 211 V N 9.304 129.170 119.914 -0.081 0.000 2.513 211 V HA 0.504 nan 4.120 nan 0.000 0.299 211 V C -1.682 174.365 176.094 -0.077 0.000 1.035 211 V CA -2.347 59.900 62.300 -0.090 0.000 0.889 211 V CB 2.486 34.266 31.823 -0.072 0.000 0.988 211 V HN 0.059 8.211 8.190 -0.064 0.000 0.440 212 K N 8.701 129.047 120.400 -0.091 0.000 2.482 212 K HA 0.539 nan 4.320 nan 0.000 0.251 212 K C -2.603 173.983 176.600 -0.024 0.000 0.936 212 K CA -1.561 54.690 56.287 -0.060 0.000 0.791 212 K CB 3.352 35.801 32.500 -0.086 0.000 1.213 212 K HN 0.875 8.948 8.250 -0.121 0.104 0.428 213 S N 2.197 117.918 115.700 0.035 0.000 2.643 213 S HA 0.782 nan 4.470 nan 0.000 0.270 213 S C -1.552 173.166 174.600 0.196 0.000 1.166 213 S CA -0.793 57.457 58.200 0.083 0.000 0.815 213 S CB 3.054 66.248 63.200 -0.011 0.000 1.139 213 S HN -0.080 8.250 8.310 0.034 0.000 0.472 214 F N -4.327 115.684 119.950 0.102 0.000 2.631 214 F HA 0.350 nan 4.527 nan 0.000 0.308 214 F C -2.384 173.506 175.800 0.150 0.000 1.097 214 F CA -1.272 56.788 58.000 0.100 0.000 0.952 214 F CB 1.990 41.046 39.000 0.093 0.000 1.307 214 F HN 0.351 8.573 8.300 -0.129 0.000 0.450 215 N N 0.714 119.583 118.700 0.281 0.000 2.426 215 N HA 0.314 nan 4.740 nan 0.000 0.275 215 N C -0.985 174.752 175.510 0.377 0.000 1.019 215 N CA -0.845 52.311 53.050 0.177 0.000 0.941 215 N CB 1.041 39.595 38.487 0.112 0.000 1.123 215 N HN 0.501 9.070 8.380 0.314 0.000 0.486 216 R N 4.249 124.957 120.500 0.346 0.000 2.638 216 R HA -0.321 nan 4.340 nan 0.000 0.268 216 R C -0.168 176.263 176.300 0.218 0.000 1.006 216 R CA 1.862 58.199 56.100 0.394 0.000 1.088 216 R CB 0.351 30.781 30.300 0.218 0.000 0.950 216 R HN 0.747 9.028 8.270 0.220 0.121 0.419 217 N N 0.554 119.370 118.700 0.192 0.000 2.721 217 N HA -0.412 nan 4.740 nan 0.000 0.249 217 N C -1.555 174.012 175.510 0.094 0.000 1.072 217 N CA 1.696 54.812 53.050 0.110 0.000 0.710 217 N CB -0.956 37.571 38.487 0.067 0.000 0.993 217 N HN 0.687 9.212 8.380 0.242 0.000 0.547 218 E N -3.045 117.225 120.200 0.116 0.000 2.445 218 E HA 0.245 nan 4.350 nan 0.000 0.279 218 E C -1.152 175.500 176.600 0.086 0.000 1.018 218 E CA -0.866 55.588 56.400 0.090 0.000 0.816 218 E CB 2.840 32.596 29.700 0.093 0.000 1.356 218 E HN -0.474 7.980 8.360 0.157 0.000 0.462 219 C N 0.000 119.337 119.300 0.062 0.000 2.653 219 C HA 0.000 nan 4.460 nan 0.000 0.325 219 C CA 0.000 59.048 59.018 0.050 0.000 1.963 219 C CB 0.000 27.760 27.740 0.033 0.000 2.134 219 C HN 0.000 8.263 8.230 0.054 0.000 0.568