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 3oje_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELLQGKTFV VMGVANQRSI AWGIARSLHN AGAKLIFTYA GERLERNVRE DATA SEQUENCE LADTLEGQES LVLPCDVTND EELTACFETI KQEVGTIHGV AHCIAFANRD DATA SEQUENCE DXXXXXXXXX XXXXXXXQNI SAFSLTAVAR EAKKVMTEGG NILTLTYLXX DATA SEQUENCE XXXXXXXXXX GVAKASLEAS VKYLANDLGQ HGIRVNAISA GPIRTLXXXX DATA SEQUENCE XXDFNSILRE IEERAPLRRT TTQEEVGDTA VFLFSDLARG VTGENIHVDS DATA SEQUENCE GYHILG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 E N 0.757 120.952 120.200 -0.008 0.000 8.696 2 E HA -0.163 4.187 4.350 -0.000 0.000 0.467 2 E C 0.231 176.840 176.600 0.015 0.000 1.149 2 E CA 1.083 57.485 56.400 0.002 0.000 1.997 2 E CB -0.509 29.195 29.700 0.007 0.000 1.008 2 E HN 0.826 nan 8.360 nan 0.000 0.278 3 L N -1.456 119.779 121.223 0.020 0.000 2.351 3 L HA -0.320 4.020 4.340 -0.000 0.000 0.457 3 L C 0.519 177.416 176.870 0.046 0.000 1.140 3 L CA 1.867 56.729 54.840 0.037 0.000 3.307 3 L CB -0.655 41.433 42.059 0.050 0.000 0.873 3 L HN 0.580 nan 8.230 nan 0.000 0.811 4 L N 1.718 122.974 121.223 0.055 0.000 2.783 4 L HA 0.248 4.588 4.340 -0.000 0.000 0.235 4 L C 0.158 177.037 176.870 0.014 0.000 1.260 4 L CA -0.111 54.781 54.840 0.087 0.000 1.184 4 L CB 0.569 42.735 42.059 0.179 0.000 1.472 4 L HN 0.223 nan 8.230 nan 0.000 0.426 5 Q N 1.325 121.110 119.800 -0.025 0.000 2.322 5 Q HA 0.423 4.762 4.340 -0.000 0.000 0.256 5 Q C 0.891 176.834 176.000 -0.096 0.000 0.960 5 Q CA 0.347 56.119 55.803 -0.050 0.000 0.934 5 Q CB 1.275 29.993 28.738 -0.034 0.000 1.200 5 Q HN 0.558 nan 8.270 nan 0.000 0.435 6 G N 3.455 112.195 108.800 -0.099 0.000 2.198 6 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 6 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 6 G C -0.329 174.446 174.900 -0.208 0.000 1.042 6 G CA 0.345 45.374 45.100 -0.117 0.000 0.791 6 G HN 0.482 nan 8.290 nan 0.000 0.502 7 K N -0.431 119.814 120.400 -0.258 0.000 2.259 7 K HA 0.738 5.058 4.320 -0.000 0.000 0.249 7 K C -0.463 175.857 176.600 -0.467 0.000 0.942 7 K CA -0.333 55.659 56.287 -0.491 0.000 0.816 7 K CB 2.226 34.435 32.500 -0.485 0.000 1.155 7 K HN 0.185 nan 8.250 nan 0.000 0.428 8 T N 1.714 115.913 114.554 -0.592 0.000 2.933 8 T HA 0.705 5.055 4.350 -0.000 0.000 0.305 8 T C -1.682 172.504 174.700 -0.856 0.000 1.092 8 T CA -0.601 61.138 62.100 -0.601 0.000 1.008 8 T CB 0.462 69.198 68.868 -0.220 0.000 1.102 8 T HN 0.385 nan 8.240 nan 0.000 0.469 9 F N 1.830 121.705 119.950 -0.124 0.000 2.613 9 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 9 F C -0.302 175.372 175.800 -0.211 0.000 1.075 9 F CA -1.199 56.670 58.000 -0.218 0.000 0.945 9 F CB 1.983 40.727 39.000 -0.427 0.000 1.310 9 F HN 0.301 nan 8.300 nan 0.000 0.467 10 V N 2.530 122.449 119.914 0.008 0.000 2.481 10 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 10 V C -0.586 175.448 176.094 -0.101 0.000 1.042 10 V CA -0.717 61.540 62.300 -0.072 0.000 0.928 10 V CB 1.583 33.370 31.823 -0.060 0.000 0.986 10 V HN 0.514 nan 8.190 nan 0.000 0.462 11 V N 6.270 126.036 119.914 -0.246 0.000 2.376 11 V HA 0.498 4.618 4.120 -0.000 0.000 0.287 11 V C -0.092 175.913 176.094 -0.149 0.000 1.015 11 V CA -0.397 61.739 62.300 -0.273 0.000 0.834 11 V CB 1.132 32.604 31.823 -0.586 0.000 1.001 11 V HN 0.848 nan 8.190 nan 0.000 0.428 12 M N 2.472 122.051 119.600 -0.035 0.000 2.598 12 M HA 0.780 5.260 4.480 -0.000 0.000 0.317 12 M C 1.173 177.499 176.300 0.043 0.000 1.201 12 M CA -0.111 55.194 55.300 0.008 0.000 0.971 12 M CB 1.661 34.243 32.600 -0.030 0.000 1.657 12 M HN 0.757 nan 8.290 nan 0.000 0.470 13 G N 0.565 109.420 108.800 0.091 0.000 2.175 13 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 13 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 13 G C -0.162 174.937 174.900 0.331 0.000 0.982 13 G CA 0.080 45.287 45.100 0.177 0.000 0.641 13 G HN 0.758 nan 8.290 nan 0.000 0.527 14 V N 0.285 120.370 119.914 0.284 0.000 2.508 14 V HA 0.762 4.882 4.120 -0.000 0.000 0.281 14 V C 0.293 176.544 176.094 0.263 0.000 1.041 14 V CA 0.795 63.304 62.300 0.347 0.000 1.016 14 V CB 1.053 33.139 31.823 0.437 0.000 0.984 14 V HN 1.957 nan 8.190 nan 0.000 0.478 15 A N 5.104 128.086 122.820 0.270 0.000 2.513 15 A HA 0.658 4.978 4.320 -0.000 0.000 0.285 15 A C -0.313 177.333 177.584 0.103 0.000 1.047 15 A CA -0.447 51.603 52.037 0.022 0.000 0.864 15 A CB 0.284 19.023 19.000 -0.435 0.000 1.373 15 A HN 1.440 nan 8.150 nan 0.000 0.403 16 N N 1.608 120.294 118.700 -0.023 0.000 2.883 16 N HA -0.187 4.553 4.740 -0.000 0.000 0.277 16 N C 1.156 176.662 175.510 -0.006 0.000 1.707 16 N CA 1.132 54.156 53.050 -0.044 0.000 1.494 16 N CB -0.428 38.064 38.487 0.008 0.000 0.821 16 N HN 1.002 nan 8.380 nan 0.000 0.482 17 Q N 2.874 122.576 119.800 -0.163 0.000 2.135 17 Q HA -0.461 3.879 4.340 -0.000 0.000 0.218 17 Q C 1.556 177.661 176.000 0.176 0.000 1.058 17 Q CA 2.602 58.371 55.803 -0.057 0.000 0.926 17 Q CB -0.601 28.067 28.738 -0.118 0.000 1.065 17 Q HN 0.860 nan 8.270 nan 0.000 0.433 18 R N 1.608 122.171 120.500 0.104 0.000 2.228 18 R HA -0.181 4.159 4.340 -0.000 0.000 0.264 18 R C 1.186 177.554 176.300 0.114 0.000 1.179 18 R CA 1.342 57.503 56.100 0.101 0.000 0.998 18 R CB -1.430 28.905 30.300 0.059 0.000 0.885 18 R HN 0.533 nan 8.270 nan 0.000 0.466 19 S N 0.588 116.389 115.700 0.169 0.000 2.558 19 S HA -0.056 4.414 4.470 -0.000 0.000 0.291 19 S C 1.162 175.842 174.600 0.133 0.000 1.306 19 S CA -0.253 58.041 58.200 0.156 0.000 1.056 19 S CB 0.813 64.219 63.200 0.344 0.000 0.836 19 S HN 0.327 nan 8.310 nan 0.000 0.504 20 I N 2.746 123.321 120.570 0.009 0.000 2.454 20 I HA -0.050 4.120 4.170 -0.000 0.000 0.254 20 I C 2.165 178.342 176.117 0.100 0.000 1.156 20 I CA 1.838 63.161 61.300 0.038 0.000 1.433 20 I CB -0.999 36.985 38.000 -0.027 0.000 1.082 20 I HN 0.879 nan 8.210 nan 0.000 0.432 21 A N -1.348 121.558 122.820 0.144 0.000 2.081 21 A HA -0.096 4.224 4.320 -0.000 0.000 0.214 21 A C 2.045 179.782 177.584 0.254 0.000 1.158 21 A CA 0.575 52.709 52.037 0.162 0.000 0.724 21 A CB -1.206 17.892 19.000 0.162 0.000 0.826 21 A HN 0.655 nan 8.150 nan 0.000 0.463 22 W N 1.082 122.467 121.300 0.142 0.000 2.381 22 W HA 0.014 4.674 4.660 -0.000 0.000 0.301 22 W C 2.195 178.787 176.519 0.122 0.000 1.205 22 W CA 1.406 58.855 57.345 0.172 0.000 1.285 22 W CB -0.601 28.950 29.460 0.151 0.000 1.133 22 W HN 0.281 nan 8.180 nan 0.000 0.521 23 G N 0.953 109.835 108.800 0.136 0.000 2.529 23 G HA2 -0.343 3.616 3.960 -0.000 0.000 0.219 23 G HA3 -0.343 3.616 3.960 -0.000 0.000 0.219 23 G C 1.511 176.381 174.900 -0.050 0.000 1.177 23 G CA 1.857 46.958 45.100 0.001 0.000 0.773 23 G HN 0.313 nan 8.290 nan 0.000 0.573 24 I N 1.496 122.069 120.570 0.005 0.000 2.226 24 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 24 I C 3.295 179.384 176.117 -0.047 0.000 1.100 24 I CA 0.916 62.215 61.300 -0.001 0.000 1.374 24 I CB -0.332 37.688 38.000 0.035 0.000 1.057 24 I HN 0.254 nan 8.210 nan 0.000 0.413 25 A N 1.227 124.012 122.820 -0.059 0.000 1.851 25 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 25 A C 2.433 179.954 177.584 -0.106 0.000 1.195 25 A CA 1.867 53.870 52.037 -0.055 0.000 0.622 25 A CB -0.740 18.339 19.000 0.132 0.000 0.831 25 A HN 0.298 nan 8.150 nan 0.000 0.444 26 R N -0.278 120.012 120.500 -0.351 0.000 2.096 26 R HA -0.132 4.208 4.340 -0.000 0.000 0.240 26 R C 2.506 178.741 176.300 -0.108 0.000 1.139 26 R CA 1.758 57.657 56.100 -0.335 0.000 0.952 26 R CB -0.605 29.362 30.300 -0.555 0.000 0.854 26 R HN 0.531 nan 8.270 nan 0.000 0.436 27 S N 1.029 116.671 115.700 -0.098 0.000 2.419 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 27 S C 1.917 176.518 174.600 0.002 0.000 1.019 27 S CA 1.077 59.258 58.200 -0.032 0.000 0.982 27 S CB -0.138 63.048 63.200 -0.023 0.000 0.789 27 S HN 0.218 nan 8.310 nan 0.000 0.490 28 L N 0.172 121.395 121.223 -0.001 0.000 2.127 28 L HA 0.005 4.345 4.340 -0.000 0.000 0.203 28 L C 2.577 179.490 176.870 0.073 0.000 1.080 28 L CA 1.066 55.910 54.840 0.006 0.000 0.768 28 L CB -0.674 41.340 42.059 -0.074 0.000 0.924 28 L HN 0.374 nan 8.230 nan 0.000 0.444 29 H N 1.251 120.326 119.070 0.009 0.000 2.319 29 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 29 H C 1.705 177.045 175.328 0.019 0.000 1.092 29 H CA 1.919 57.987 56.048 0.034 0.000 1.302 29 H CB 0.047 29.828 29.762 0.033 0.000 1.373 29 H HN 0.296 nan 8.280 nan 0.000 0.497 30 N N 0.937 119.759 118.700 0.202 0.000 2.348 30 N HA -0.093 4.647 4.740 -0.000 0.000 0.185 30 N C 1.587 177.113 175.510 0.026 0.000 1.019 30 N CA 0.980 54.102 53.050 0.119 0.000 0.880 30 N CB -0.372 38.169 38.487 0.090 0.000 0.965 30 N HN 0.426 nan 8.380 nan 0.000 0.437 31 A N -0.018 122.813 122.820 0.018 0.000 2.259 31 A HA 0.416 4.736 4.320 -0.000 0.000 0.208 31 A C 1.344 178.923 177.584 -0.009 0.000 1.201 31 A CA 0.515 52.562 52.037 0.016 0.000 0.824 31 A CB -0.465 18.558 19.000 0.038 0.000 0.838 31 A HN 0.275 nan 8.150 nan 0.000 0.485 32 G N -1.826 106.929 108.800 -0.075 0.000 2.182 32 G HA2 0.139 4.099 3.960 -0.000 0.000 0.248 32 G HA3 0.139 4.099 3.960 -0.000 0.000 0.248 32 G C 0.205 175.050 174.900 -0.093 0.000 1.042 32 G CA 0.314 45.342 45.100 -0.120 0.000 0.775 32 G HN 1.599 nan 8.290 nan 0.000 0.501 33 A N -0.302 122.484 122.820 -0.057 0.000 2.325 33 A HA 0.794 5.114 4.320 -0.000 0.000 0.333 33 A C 0.410 178.000 177.584 0.010 0.000 1.155 33 A CA -0.541 51.516 52.037 0.034 0.000 0.814 33 A CB 0.991 20.153 19.000 0.270 0.000 1.206 33 A HN 0.299 nan 8.150 nan 0.000 0.482 34 K N 0.750 121.141 120.400 -0.015 0.000 2.185 34 K HA 0.594 4.913 4.320 -0.000 0.000 0.271 34 K C -1.047 175.585 176.600 0.053 0.000 1.013 34 K CA -0.146 56.152 56.287 0.018 0.000 0.943 34 K CB 0.875 33.361 32.500 -0.023 0.000 0.998 34 K HN 0.652 nan 8.250 nan 0.000 0.468 35 L N 0.510 121.810 121.223 0.128 0.000 2.562 35 L HA 0.467 4.807 4.340 -0.000 0.000 0.266 35 L C -0.796 176.195 176.870 0.201 0.000 0.949 35 L CA -1.151 53.761 54.840 0.120 0.000 0.879 35 L CB 0.785 42.898 42.059 0.091 0.000 1.278 35 L HN 0.312 nan 8.230 nan 0.000 0.404 36 I N 2.714 123.330 120.570 0.077 0.000 2.696 36 I HA 0.374 4.544 4.170 -0.000 0.000 0.284 36 I C -0.252 175.933 176.117 0.113 0.000 1.129 36 I CA 0.831 62.200 61.300 0.116 0.000 1.410 36 I CB 0.212 38.190 38.000 -0.038 0.000 1.399 36 I HN 0.353 nan 8.210 nan 0.000 0.579 37 F N 2.106 122.087 119.950 0.051 0.000 2.561 37 F HA 0.690 5.217 4.527 -0.000 0.000 0.321 37 F C 0.386 176.228 175.800 0.069 0.000 1.065 37 F CA -0.668 57.383 58.000 0.085 0.000 0.934 37 F CB 2.127 41.206 39.000 0.130 0.000 1.215 37 F HN 0.505 nan 8.300 nan 0.000 0.471 38 T N -0.955 113.742 114.554 0.237 0.000 2.916 38 T HA 0.785 5.135 4.350 -0.000 0.000 0.292 38 T C -1.430 173.364 174.700 0.158 0.000 1.055 38 T CA -0.767 61.377 62.100 0.073 0.000 1.009 38 T CB 1.896 70.757 68.868 -0.012 0.000 1.118 38 T HN 0.504 nan 8.240 nan 0.000 0.497 39 Y N -1.244 119.090 120.300 0.056 0.000 2.492 39 Y HA 0.814 5.364 4.550 -0.000 0.000 0.346 39 Y C 0.940 176.841 175.900 0.002 0.000 0.997 39 Y CA -1.438 56.676 58.100 0.023 0.000 1.025 39 Y CB 1.167 39.630 38.460 0.005 0.000 1.263 39 Y HN 0.733 nan 8.280 nan 0.000 0.454 40 A N 1.991 124.882 122.820 0.118 0.000 2.015 40 A HA 0.459 4.779 4.320 -0.000 0.000 0.219 40 A C 1.123 178.748 177.584 0.069 0.000 1.163 40 A CA 1.643 53.705 52.037 0.043 0.000 0.646 40 A CB -0.905 18.095 19.000 0.001 0.000 0.806 40 A HN 1.408 nan 8.150 nan 0.000 0.448 41 G N -2.049 106.842 108.800 0.152 0.000 2.529 41 G HA2 0.294 4.254 3.960 -0.000 0.000 0.238 41 G HA3 0.294 4.254 3.960 -0.000 0.000 0.238 41 G C 0.363 175.350 174.900 0.144 0.000 1.207 41 G CA 0.404 45.586 45.100 0.137 0.000 0.928 41 G HN -0.005 nan 8.290 nan 0.000 0.495 42 E N -0.336 119.898 120.200 0.057 0.000 2.005 42 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 42 E C 2.457 179.029 176.600 -0.047 0.000 1.010 42 E CA 0.941 57.347 56.400 0.009 0.000 0.825 42 E CB -0.059 29.641 29.700 -0.001 0.000 0.769 42 E HN 0.226 nan 8.360 nan 0.000 0.456 43 R N 0.214 120.683 120.500 -0.052 0.000 2.148 43 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 43 R C 2.298 178.529 176.300 -0.115 0.000 1.103 43 R CA 0.548 56.599 56.100 -0.083 0.000 0.983 43 R CB -0.506 29.749 30.300 -0.075 0.000 0.874 43 R HN 0.331 nan 8.270 nan 0.000 0.451 44 L N 0.115 121.280 121.223 -0.097 0.000 2.554 44 L HA 0.056 4.395 4.340 -0.000 0.000 0.226 44 L C 2.226 178.994 176.870 -0.169 0.000 1.137 44 L CA 0.377 55.154 54.840 -0.104 0.000 0.863 44 L CB -0.214 41.812 42.059 -0.056 0.000 0.985 44 L HN 0.178 nan 8.230 nan 0.000 0.451 45 E N 0.574 120.574 120.200 -0.334 0.000 2.028 45 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 45 E C 2.260 178.553 176.600 -0.512 0.000 0.984 45 E CA 0.795 56.697 56.400 -0.830 0.000 0.800 45 E CB 0.217 29.422 29.700 -0.825 0.000 0.758 45 E HN 0.269 nan 8.360 nan 0.000 0.448 46 R N 0.630 120.941 120.500 -0.316 0.000 2.081 46 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 46 R C 1.996 178.168 176.300 -0.213 0.000 1.131 46 R CA 1.593 57.554 56.100 -0.232 0.000 0.960 46 R CB -1.045 29.154 30.300 -0.169 0.000 0.856 46 R HN 0.323 nan 8.270 nan 0.000 0.436 47 N N 0.045 118.624 118.700 -0.201 0.000 2.069 47 N HA -0.143 4.597 4.740 -0.000 0.000 0.191 47 N C 1.795 177.176 175.510 -0.215 0.000 1.031 47 N CA 1.453 54.386 53.050 -0.195 0.000 0.852 47 N CB -0.153 38.233 38.487 -0.169 0.000 1.018 47 N HN -0.059 nan 8.380 nan 0.000 0.423 48 V N 1.311 121.115 119.914 -0.183 0.000 2.515 48 V HA -0.133 3.987 4.120 -0.000 0.000 0.250 48 V C 2.209 178.174 176.094 -0.215 0.000 1.058 48 V CA 1.364 63.576 62.300 -0.147 0.000 1.064 48 V CB -0.446 31.395 31.823 0.030 0.000 0.675 48 V HN 0.305 nan 8.190 nan 0.000 0.461 49 R N 0.066 120.433 120.500 -0.221 0.000 2.075 49 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 49 R C 2.213 178.397 176.300 -0.193 0.000 1.126 49 R CA 1.234 57.217 56.100 -0.194 0.000 0.963 49 R CB -0.356 29.833 30.300 -0.186 0.000 0.858 49 R HN 0.604 nan 8.270 nan 0.000 0.435 50 E N 0.452 120.530 120.200 -0.204 0.000 2.077 50 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 50 E C 1.879 178.337 176.600 -0.236 0.000 0.989 50 E CA 1.013 57.295 56.400 -0.197 0.000 0.800 50 E CB 0.016 29.598 29.700 -0.197 0.000 0.746 50 E HN 0.050 nan 8.360 nan 0.000 0.452 51 L N 0.196 121.224 121.223 -0.325 0.000 2.131 51 L HA -0.019 4.320 4.340 -0.000 0.000 0.206 51 L C 2.219 178.948 176.870 -0.234 0.000 1.087 51 L CA 1.268 55.850 54.840 -0.430 0.000 0.767 51 L CB -0.639 40.954 42.059 -0.777 0.000 0.917 51 L HN 0.025 nan 8.230 nan 0.000 0.441 52 A N -0.747 121.882 122.820 -0.318 0.000 2.070 52 A HA -0.171 4.149 4.320 -0.000 0.000 0.220 52 A C 1.623 179.131 177.584 -0.126 0.000 1.159 52 A CA 1.800 53.643 52.037 -0.324 0.000 0.656 52 A CB -0.427 18.305 19.000 -0.447 0.000 0.800 52 A HN 0.424 nan 8.150 nan 0.000 0.453 53 D N -1.533 118.805 120.400 -0.103 0.000 2.389 53 D HA -0.010 4.630 4.640 -0.000 0.000 0.206 53 D C 1.871 178.154 176.300 -0.028 0.000 1.055 53 D CA 1.293 55.260 54.000 -0.055 0.000 0.856 53 D CB -0.361 40.402 40.800 -0.063 0.000 0.957 53 D HN 0.543 nan 8.370 nan 0.000 0.509 54 T N -1.160 113.384 114.554 -0.017 0.000 3.118 54 T HA 0.050 4.400 4.350 -0.000 0.000 0.260 54 T C 0.797 175.537 174.700 0.067 0.000 1.139 54 T CA 0.080 62.199 62.100 0.032 0.000 1.085 54 T CB -0.179 68.721 68.868 0.053 0.000 0.934 54 T HN -0.005 nan 8.240 nan 0.000 0.518 55 L N 2.863 124.107 121.223 0.035 0.000 2.295 55 L HA 0.444 4.784 4.340 -0.000 0.000 0.285 55 L C 0.885 177.734 176.870 -0.033 0.000 1.035 55 L CA -1.096 53.697 54.840 -0.078 0.000 0.806 55 L CB 1.393 43.344 42.059 -0.180 0.000 1.214 55 L HN 0.379 nan 8.230 nan 0.000 0.426 56 E N 3.228 123.417 120.200 -0.017 0.000 3.136 56 E HA 0.396 4.746 4.350 -0.000 0.000 0.271 56 E C 0.303 177.007 176.600 0.174 0.000 1.454 56 E CA 0.208 56.650 56.400 0.070 0.000 1.194 56 E CB 0.317 30.061 29.700 0.075 0.000 1.175 56 E HN 0.689 nan 8.360 nan 0.000 0.726 57 G N -0.135 108.754 108.800 0.148 0.000 2.814 57 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.677 57 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.677 57 G C -1.084 173.873 174.900 0.095 0.000 1.429 57 G CA -0.077 45.105 45.100 0.136 0.000 0.868 57 G HN 0.589 nan 8.290 nan 0.000 0.553 58 Q N 0.855 120.694 119.800 0.066 0.000 2.275 58 Q HA 0.364 4.704 4.340 -0.000 0.000 0.293 58 Q C 0.759 176.799 176.000 0.068 0.000 1.129 58 Q CA 0.993 56.825 55.803 0.048 0.000 0.971 58 Q CB 0.181 28.938 28.738 0.031 0.000 1.098 58 Q HN 0.816 nan 8.270 nan 0.000 0.386 59 E N 0.804 121.038 120.200 0.057 0.000 2.414 59 E HA 0.247 4.597 4.350 -0.000 0.000 0.263 59 E C -0.397 176.239 176.600 0.060 0.000 1.000 59 E CA -0.234 56.200 56.400 0.058 0.000 0.914 59 E CB 0.913 30.629 29.700 0.027 0.000 0.948 59 E HN 0.296 nan 8.360 nan 0.000 0.444 60 S N 1.965 117.717 115.700 0.087 0.000 2.704 60 S HA 0.489 4.958 4.470 -0.000 0.000 0.305 60 S C -0.459 174.202 174.600 0.102 0.000 1.107 60 S CA -0.916 57.341 58.200 0.096 0.000 0.993 60 S CB 0.352 63.629 63.200 0.128 0.000 1.110 60 S HN 0.429 nan 8.310 nan 0.000 0.534 61 L N 1.960 123.235 121.223 0.087 0.000 2.516 61 L HA 0.110 4.450 4.340 -0.000 0.000 0.288 61 L C 0.455 177.409 176.870 0.141 0.000 1.246 61 L CA 0.706 55.594 54.840 0.080 0.000 0.844 61 L CB 0.342 42.424 42.059 0.038 0.000 1.106 61 L HN 0.452 nan 8.230 nan 0.000 0.509 62 V N 2.367 122.364 119.914 0.139 0.000 2.925 62 V HA 0.168 4.288 4.120 -0.000 0.000 0.361 62 V C -0.170 176.092 176.094 0.281 0.000 1.361 62 V CA -0.683 61.749 62.300 0.221 0.000 1.184 62 V CB -0.225 31.688 31.823 0.149 0.000 1.245 62 V HN 0.595 nan 8.190 nan 0.000 0.575 63 L N 0.080 121.375 121.223 0.120 0.000 2.516 63 L HA 0.321 4.661 4.340 -0.000 0.000 0.288 63 L C -2.033 174.659 176.870 -0.296 0.000 1.246 63 L CA -0.840 54.003 54.840 0.005 0.000 0.844 63 L CB -1.137 40.897 42.059 -0.042 0.000 1.106 63 L HN 0.048 nan 8.230 nan 0.000 0.509 64 P HA 0.131 nan 4.420 nan 0.000 0.276 64 P C -0.792 176.222 177.300 -0.476 0.000 1.235 64 P CA -0.353 62.146 63.100 -1.002 0.000 0.772 64 P CB 1.163 32.581 31.700 -0.469 0.000 0.871 65 C N 4.967 124.003 119.300 -0.441 0.000 3.220 65 C HA 0.197 4.657 4.460 -0.000 0.000 0.352 65 C C -0.437 174.489 174.990 -0.108 0.000 1.031 65 C CA -0.668 58.246 59.018 -0.173 0.000 1.338 65 C CB -0.517 27.178 27.740 -0.075 0.000 1.763 65 C HN 0.693 nan 8.230 nan 0.000 0.548 66 D N 2.772 123.130 120.400 -0.071 0.000 2.345 66 D HA 0.095 4.735 4.640 -0.000 0.000 0.247 66 D C 0.662 176.958 176.300 -0.006 0.000 1.108 66 D CA -0.058 53.928 54.000 -0.024 0.000 0.894 66 D CB 2.101 42.900 40.800 -0.002 0.000 1.203 66 D HN 0.407 nan 8.370 nan 0.000 0.430 67 V N 3.217 123.125 119.914 -0.010 0.000 3.354 67 V HA -0.109 4.011 4.120 -0.000 0.000 0.258 67 V C 2.231 178.343 176.094 0.029 0.000 1.159 67 V CA 1.877 64.170 62.300 -0.011 0.000 1.125 67 V CB -0.197 31.581 31.823 -0.075 0.000 0.774 67 V HN 0.854 nan 8.190 nan 0.000 0.464 68 T N -1.542 113.052 114.554 0.066 0.000 3.148 68 T HA 0.078 4.428 4.350 -0.000 0.000 0.253 68 T C 0.586 175.375 174.700 0.148 0.000 1.134 68 T CA 0.210 62.416 62.100 0.177 0.000 1.051 68 T CB -0.310 68.700 68.868 0.237 0.000 0.959 68 T HN 0.365 nan 8.240 nan 0.000 0.525 69 N N 0.064 118.816 118.700 0.086 0.000 2.260 69 N HA 0.355 5.095 4.740 -0.000 0.000 0.293 69 N C -0.302 175.237 175.510 0.047 0.000 1.058 69 N CA -0.582 52.507 53.050 0.065 0.000 0.824 69 N CB 2.221 40.737 38.487 0.050 0.000 1.551 69 N HN -0.140 nan 8.380 nan 0.000 0.475 70 D N 1.064 121.489 120.400 0.042 0.000 2.120 70 D HA -0.196 4.443 4.640 -0.000 0.000 0.191 70 D C 1.219 177.537 176.300 0.029 0.000 0.994 70 D CA 1.655 55.675 54.000 0.032 0.000 0.838 70 D CB 0.131 40.947 40.800 0.026 0.000 0.976 70 D HN 0.767 nan 8.370 nan 0.000 0.447 71 E N 0.629 120.844 120.200 0.026 0.000 2.065 71 E HA -0.264 4.086 4.350 -0.000 0.000 0.201 71 E C 1.893 178.509 176.600 0.027 0.000 1.016 71 E CA 1.696 58.110 56.400 0.024 0.000 0.818 71 E CB -0.156 29.555 29.700 0.019 0.000 0.749 71 E HN 0.301 nan 8.360 nan 0.000 0.453 72 E N -0.480 119.732 120.200 0.020 0.000 2.160 72 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 72 E C 2.027 178.645 176.600 0.031 0.000 0.991 72 E CA 1.086 57.491 56.400 0.008 0.000 0.810 72 E CB -0.102 29.594 29.700 -0.008 0.000 0.742 72 E HN 0.369 nan 8.360 nan 0.000 0.466 73 L N -0.430 120.825 121.223 0.054 0.000 2.084 73 L HA -0.103 4.237 4.340 -0.000 0.000 0.202 73 L C 2.268 179.222 176.870 0.140 0.000 1.074 73 L CA 1.343 56.245 54.840 0.104 0.000 0.757 73 L CB -0.288 41.800 42.059 0.048 0.000 0.918 73 L HN 0.193 nan 8.230 nan 0.000 0.444 74 T N 0.087 114.686 114.554 0.075 0.000 2.684 74 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 74 T C 1.788 176.543 174.700 0.092 0.000 1.036 74 T CA 1.383 63.525 62.100 0.070 0.000 1.148 74 T CB -0.375 68.514 68.868 0.035 0.000 0.863 74 T HN 0.475 nan 8.240 nan 0.000 0.436 75 A N 0.431 123.289 122.820 0.065 0.000 1.968 75 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 75 A C 2.710 180.324 177.584 0.051 0.000 1.169 75 A CA 1.374 53.439 52.037 0.048 0.000 0.638 75 A CB -1.312 17.704 19.000 0.026 0.000 0.812 75 A HN 0.688 nan 8.150 nan 0.000 0.446 76 C N -1.602 117.739 119.300 0.068 0.000 2.425 76 C HA -0.035 4.425 4.460 -0.000 0.000 0.277 76 C C 2.299 177.291 174.990 0.003 0.000 1.280 76 C CA 1.208 60.246 59.018 0.033 0.000 1.744 76 C CB -1.529 26.240 27.740 0.048 0.000 1.989 76 C HN 0.549 nan 8.230 nan 0.000 0.491 77 F N 1.100 121.037 119.950 -0.022 0.000 2.512 77 F HA 0.096 4.623 4.527 -0.000 0.000 0.296 77 F C 2.281 178.068 175.800 -0.022 0.000 1.110 77 F CA 1.313 59.301 58.000 -0.020 0.000 1.446 77 F CB -0.246 38.745 39.000 -0.015 0.000 1.092 77 F HN 0.305 nan 8.300 nan 0.000 0.554 78 E N 0.535 120.812 120.200 0.128 0.000 2.031 78 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 78 E C 1.911 178.520 176.600 0.014 0.000 0.994 78 E CA 2.421 58.858 56.400 0.061 0.000 0.800 78 E CB -0.877 28.851 29.700 0.046 0.000 0.752 78 E HN 0.225 nan 8.360 nan 0.000 0.447 79 T N 1.821 116.371 114.554 -0.007 0.000 2.721 79 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 79 T C 1.768 176.435 174.700 -0.054 0.000 1.038 79 T CA 1.752 63.833 62.100 -0.032 0.000 1.145 79 T CB -0.267 68.575 68.868 -0.044 0.000 0.858 79 T HN 0.164 nan 8.240 nan 0.000 0.459 80 I N 1.204 121.720 120.570 -0.090 0.000 2.202 80 I HA -0.052 4.118 4.170 -0.000 0.000 0.242 80 I C 2.393 178.464 176.117 -0.075 0.000 1.091 80 I CA 1.302 62.530 61.300 -0.120 0.000 1.368 80 I CB -1.077 36.788 38.000 -0.226 0.000 1.058 80 I HN 0.238 nan 8.210 nan 0.000 0.410 81 K N 1.015 121.390 120.400 -0.041 0.000 2.360 81 K HA -0.195 4.125 4.320 -0.000 0.000 0.201 81 K C 2.046 178.630 176.600 -0.027 0.000 1.046 81 K CA 1.059 57.329 56.287 -0.027 0.000 0.945 81 K CB 0.075 32.573 32.500 -0.004 0.000 0.750 81 K HN 0.502 nan 8.250 nan 0.000 0.464 82 Q N -1.014 118.769 119.800 -0.027 0.000 2.317 82 Q HA 0.019 4.359 4.340 -0.000 0.000 0.220 82 Q C 0.725 176.710 176.000 -0.025 0.000 0.873 82 Q CA 0.320 56.110 55.803 -0.021 0.000 0.936 82 Q CB 0.643 29.373 28.738 -0.014 0.000 1.105 82 Q HN 0.292 nan 8.270 nan 0.000 0.520 83 E N -0.255 119.924 120.200 -0.036 0.000 2.444 83 E HA 0.080 4.430 4.350 -0.000 0.000 0.209 83 E C 1.149 177.724 176.600 -0.040 0.000 0.806 83 E CA 0.691 57.070 56.400 -0.034 0.000 1.240 83 E CB 1.526 31.206 29.700 -0.034 0.000 1.238 83 E HN 0.180 nan 8.360 nan 0.000 0.591 84 V N -0.621 119.259 119.914 -0.057 0.000 3.477 84 V HA 0.331 4.451 4.120 -0.000 0.000 0.297 84 V C 1.202 177.254 176.094 -0.070 0.000 1.433 84 V CA 0.347 62.608 62.300 -0.064 0.000 1.052 84 V CB 0.383 32.155 31.823 -0.085 0.000 0.895 84 V HN 0.407 nan 8.190 nan 0.000 0.438 85 G N 2.016 110.778 108.800 -0.063 0.000 3.377 85 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.304 85 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.304 85 G C 0.490 175.338 174.900 -0.087 0.000 1.366 85 G CA 0.921 45.984 45.100 -0.061 0.000 1.020 85 G HN 1.215 nan 8.290 nan 0.000 0.621 86 T N -0.544 113.936 114.554 -0.124 0.000 2.906 86 T HA 0.743 5.093 4.350 -0.000 0.000 0.295 86 T C 0.012 174.508 174.700 -0.340 0.000 1.061 86 T CA -0.025 61.961 62.100 -0.191 0.000 1.000 86 T CB 2.177 70.937 68.868 -0.180 0.000 1.103 86 T HN 1.711 nan 8.240 nan 0.000 0.486 87 I N -0.785 119.552 120.570 -0.388 0.000 3.023 87 I HA 0.585 4.755 4.170 -0.000 0.000 0.312 87 I C 0.156 175.877 176.117 -0.660 0.000 1.056 87 I CA -1.331 59.661 61.300 -0.513 0.000 1.033 87 I CB 1.936 39.778 38.000 -0.264 0.000 1.233 87 I HN 0.723 nan 8.210 nan 0.000 0.462 88 H N 1.425 120.347 119.070 -0.247 0.000 2.893 88 H HA 0.504 5.060 4.556 -0.000 0.000 0.270 88 H C 0.356 175.831 175.328 0.246 0.000 1.095 88 H CA 0.214 56.206 56.048 -0.093 0.000 1.186 88 H CB 1.115 30.733 29.762 -0.240 0.000 1.562 88 H HN 0.914 nan 8.280 nan 0.000 0.536 89 G N 0.282 109.300 108.800 0.365 0.000 2.328 89 G HA2 0.381 4.341 3.960 -0.000 0.000 0.295 89 G HA3 0.381 4.341 3.960 -0.000 0.000 0.295 89 G C -1.884 173.219 174.900 0.338 0.000 1.413 89 G CA -0.538 44.855 45.100 0.488 0.000 0.817 89 G HN 0.034 nan 8.290 nan 0.000 0.546 90 V N -0.828 119.304 119.914 0.363 0.000 2.971 90 V HA 0.816 4.936 4.120 -0.000 0.000 0.309 90 V C 0.164 176.455 176.094 0.330 0.000 1.130 90 V CA -0.281 62.189 62.300 0.284 0.000 0.964 90 V CB 1.918 33.931 31.823 0.315 0.000 1.029 90 V HN 1.922 nan 8.190 nan 0.000 0.427 91 A N 1.488 124.437 122.820 0.215 0.000 3.165 91 A HA 0.361 4.681 4.320 -0.000 0.000 0.331 91 A C 0.065 177.748 177.584 0.166 0.000 1.034 91 A CA -0.381 51.792 52.037 0.227 0.000 0.906 91 A CB -0.421 18.645 19.000 0.109 0.000 1.054 91 A HN 0.933 nan 8.150 nan 0.000 0.484 92 H N 0.812 119.941 119.070 0.100 0.000 3.286 92 H HA -0.009 4.547 4.556 -0.000 0.000 0.245 92 H C -0.274 175.080 175.328 0.043 0.000 0.932 92 H CA 0.952 57.034 56.048 0.057 0.000 1.407 92 H CB 0.148 29.928 29.762 0.030 0.000 1.540 92 H HN 0.520 nan 8.280 nan 0.000 0.516 93 C N 7.331 126.617 119.300 -0.023 0.000 3.101 93 C HA 0.243 4.703 4.460 -0.000 0.000 0.253 93 C C 0.876 175.869 174.990 0.004 0.000 1.754 93 C CA -0.630 58.409 59.018 0.035 0.000 1.756 93 C CB -1.040 26.733 27.740 0.055 0.000 3.227 93 C HN 0.708 nan 8.230 nan 0.000 0.483 94 I N 2.302 122.835 120.570 -0.062 0.000 2.769 94 I HA 0.108 4.278 4.170 -0.000 0.000 0.285 94 I C 0.867 176.984 176.117 -0.001 0.000 1.173 94 I CA 0.832 62.124 61.300 -0.013 0.000 1.389 94 I CB 0.299 38.252 38.000 -0.080 0.000 1.404 94 I HN 0.436 nan 8.210 nan 0.000 0.544 95 A N 7.254 130.039 122.820 -0.058 0.000 3.045 95 A HA 0.574 4.894 4.320 -0.000 0.000 0.244 95 A C -0.638 176.670 177.584 -0.461 0.000 0.917 95 A CA -0.301 51.599 52.037 -0.228 0.000 1.075 95 A CB -0.028 18.786 19.000 -0.309 0.000 1.202 95 A HN 0.524 nan 8.150 nan 0.000 0.486 96 F N -0.567 119.355 119.950 -0.046 0.000 2.740 96 F HA 0.770 5.297 4.527 -0.000 0.000 0.357 96 F C 0.779 176.570 175.800 -0.015 0.000 1.141 96 F CA -0.461 57.515 58.000 -0.040 0.000 1.044 96 F CB 1.346 40.330 39.000 -0.027 0.000 1.430 96 F HN 0.730 nan 8.300 nan 0.000 0.518 97 A N 1.890 124.862 122.820 0.254 0.000 1.524 97 A HA -0.162 4.158 4.320 -0.000 0.000 0.196 97 A C 0.181 177.825 177.584 0.100 0.000 1.263 97 A CA 0.595 52.716 52.037 0.140 0.000 0.624 97 A CB -2.164 16.907 19.000 0.118 0.000 1.151 97 A HN 1.180 nan 8.150 nan 0.000 0.179 98 N N 0.005 118.758 118.700 0.088 0.000 2.740 98 N HA -0.192 4.548 4.740 -0.000 0.000 0.248 98 N C 0.236 175.790 175.510 0.074 0.000 1.062 98 N CA 0.675 53.771 53.050 0.078 0.000 0.704 98 N CB -0.475 38.056 38.487 0.073 0.000 0.968 98 N HN 1.316 nan 8.380 nan 0.000 0.547 99 R N -0.348 120.183 120.500 0.051 0.000 3.332 99 R HA -0.179 4.161 4.340 -0.000 0.000 0.263 99 R C -0.011 176.294 176.300 0.008 0.000 1.053 99 R CA 1.263 57.370 56.100 0.013 0.000 0.705 99 R CB -2.186 28.186 30.300 0.121 0.000 1.166 99 R HN 0.725 nan 8.270 nan 0.000 0.427 100 D N -1.134 119.258 120.400 -0.014 0.000 2.981 100 D HA -0.180 4.460 4.640 -0.000 0.000 0.223 100 D C -0.682 175.652 176.300 0.057 0.000 1.151 100 D CA 1.888 55.894 54.000 0.010 0.000 0.827 100 D CB -0.412 40.376 40.800 -0.020 0.000 1.101 100 D HN 0.701 nan 8.370 nan 0.000 0.426 119 N N 2.015 120.772 118.700 0.094 0.000 2.460 119 N HA 0.407 5.147 4.740 -0.000 0.000 0.193 119 N C -0.124 175.439 175.510 0.088 0.000 1.080 119 N CA 0.770 53.882 53.050 0.104 0.000 0.869 119 N CB 0.995 39.533 38.487 0.084 0.000 1.201 119 N HN 0.569 nan 8.380 nan 0.000 0.457 120 I N -2.672 117.905 120.570 0.011 0.000 3.193 120 I HA 0.045 4.215 4.170 -0.000 0.000 0.318 120 I C 0.297 176.339 176.117 -0.126 0.000 1.420 120 I CA -0.400 60.800 61.300 -0.167 0.000 0.910 120 I CB 1.085 39.005 38.000 -0.135 0.000 1.277 120 I HN -0.103 nan 8.210 nan 0.000 0.516 121 S N 0.119 115.735 115.700 -0.141 0.000 1.799 121 S HA -0.314 4.156 4.470 -0.000 0.000 0.230 121 S C 1.322 175.897 174.600 -0.041 0.000 0.932 121 S CA 1.842 60.172 58.200 0.216 0.000 1.516 121 S CB -1.275 62.095 63.200 0.284 0.000 1.962 121 S HN 1.047 nan 8.310 nan 0.000 0.542 122 A N 0.636 123.416 122.820 -0.067 0.000 1.883 122 A HA 0.073 4.393 4.320 -0.000 0.000 0.217 122 A C 1.466 179.080 177.584 0.051 0.000 1.186 122 A CA 2.249 54.286 52.037 -0.001 0.000 0.624 122 A CB -0.696 18.356 19.000 0.086 0.000 0.822 122 A HN 1.245 nan 8.150 nan 0.000 0.444 123 F N -0.813 119.164 119.950 0.044 0.000 2.772 123 F HA 0.471 4.998 4.527 -0.000 0.000 0.302 123 F C 0.882 176.717 175.800 0.059 0.000 1.136 123 F CA 0.231 58.254 58.000 0.038 0.000 1.322 123 F CB -0.201 38.820 39.000 0.034 0.000 0.967 123 F HN 0.086 nan 8.300 nan 0.000 0.513 124 S N -1.218 114.382 115.700 -0.167 0.000 2.733 124 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 124 S C 1.104 175.799 174.600 0.158 0.000 1.043 124 S CA -0.005 58.176 58.200 -0.031 0.000 1.066 124 S CB -0.207 62.911 63.200 -0.136 0.000 1.045 124 S HN 0.340 nan 8.310 nan 0.000 0.586 125 L N 3.051 124.250 121.223 -0.040 0.000 2.084 125 L HA 0.160 4.500 4.340 -0.000 0.000 0.202 125 L C 2.297 179.112 176.870 -0.091 0.000 1.074 125 L CA 2.262 56.953 54.840 -0.249 0.000 0.757 125 L CB -1.349 40.425 42.059 -0.476 0.000 0.918 125 L HN 0.321 nan 8.230 nan 0.000 0.444 126 T N 0.237 114.762 114.554 -0.048 0.000 2.624 126 T HA -0.286 4.064 4.350 -0.000 0.000 0.268 126 T C 1.883 176.570 174.700 -0.023 0.000 1.041 126 T CA 1.766 63.856 62.100 -0.017 0.000 1.159 126 T CB -0.932 67.950 68.868 0.023 0.000 0.863 126 T HN 0.487 nan 8.240 nan 0.000 0.434 127 A N 1.126 123.944 122.820 -0.004 0.000 1.858 127 A HA -0.034 4.285 4.320 -0.000 0.000 0.216 127 A C 2.671 180.196 177.584 -0.098 0.000 1.190 127 A CA 1.605 53.625 52.037 -0.028 0.000 0.617 127 A CB -1.212 17.794 19.000 0.011 0.000 0.827 127 A HN 0.337 nan 8.150 nan 0.000 0.443 128 V N 0.054 119.924 119.914 -0.074 0.000 2.317 128 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 128 V C 3.006 178.973 176.094 -0.211 0.000 1.065 128 V CA 2.237 64.454 62.300 -0.137 0.000 1.049 128 V CB -1.362 30.512 31.823 0.085 0.000 0.651 128 V HN 0.654 nan 8.190 nan 0.000 0.450 129 A N -0.391 122.360 122.820 -0.114 0.000 1.841 129 A HA -0.212 4.108 4.320 -0.000 0.000 0.214 129 A C 2.425 179.936 177.584 -0.121 0.000 1.195 129 A CA 1.774 53.756 52.037 -0.092 0.000 0.611 129 A CB -0.640 18.329 19.000 -0.051 0.000 0.835 129 A HN 0.402 nan 8.150 nan 0.000 0.443 130 R N -0.438 119.999 120.500 -0.106 0.000 2.119 130 R HA -0.198 4.142 4.340 -0.000 0.000 0.246 130 R C 1.885 178.099 176.300 -0.143 0.000 1.146 130 R CA 1.947 57.990 56.100 -0.094 0.000 0.962 130 R CB -0.280 29.979 30.300 -0.069 0.000 0.863 130 R HN 0.513 nan 8.270 nan 0.000 0.442 131 E N -0.168 119.878 120.200 -0.256 0.000 2.106 131 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 131 E C 1.840 178.199 176.600 -0.402 0.000 0.984 131 E CA 1.100 57.272 56.400 -0.379 0.000 0.806 131 E CB -0.249 29.046 29.700 -0.675 0.000 0.750 131 E HN 0.417 nan 8.360 nan 0.000 0.458 132 A N 2.068 124.632 122.820 -0.427 0.000 1.933 132 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 132 A C 2.124 179.722 177.584 0.023 0.000 1.175 132 A CA 1.652 53.641 52.037 -0.080 0.000 0.628 132 A CB -0.450 18.550 19.000 0.001 0.000 0.814 132 A HN 0.078 nan 8.150 nan 0.000 0.444 133 K N 0.918 121.293 120.400 -0.041 0.000 2.127 133 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 133 K C 1.679 178.250 176.600 -0.048 0.000 1.047 133 K CA 2.104 58.363 56.287 -0.047 0.000 0.927 133 K CB -0.228 32.221 32.500 -0.086 0.000 0.716 133 K HN 0.717 nan 8.250 nan 0.000 0.450 134 K N 0.260 120.647 120.400 -0.021 0.000 2.314 134 K HA 0.013 4.333 4.320 -0.000 0.000 0.198 134 K C 1.656 178.265 176.600 0.015 0.000 1.045 134 K CA 0.979 57.258 56.287 -0.014 0.000 0.988 134 K CB 0.117 32.614 32.500 -0.004 0.000 0.783 134 K HN 0.109 nan 8.250 nan 0.000 0.484 135 V N -1.880 118.073 119.914 0.064 0.000 3.376 135 V HA 0.344 4.464 4.120 -0.000 0.000 0.313 135 V C 0.599 176.686 176.094 -0.012 0.000 1.393 135 V CA -0.335 61.990 62.300 0.041 0.000 1.125 135 V CB -0.444 31.435 31.823 0.093 0.000 1.037 135 V HN 0.149 nan 8.190 nan 0.000 0.440 136 M N 1.748 121.345 119.600 -0.005 0.000 3.074 136 M HA 0.225 4.705 4.480 -0.000 0.000 0.252 136 M C 1.216 177.503 176.300 -0.021 0.000 1.181 136 M CA -0.045 55.238 55.300 -0.027 0.000 0.771 136 M CB 1.043 33.666 32.600 0.038 0.000 1.375 136 M HN 0.406 nan 8.290 nan 0.000 0.512 137 T N -2.882 111.647 114.554 -0.042 0.000 2.962 137 T HA -0.066 4.284 4.350 -0.000 0.000 0.270 137 T C 1.235 175.944 174.700 0.014 0.000 1.088 137 T CA 1.190 63.279 62.100 -0.017 0.000 1.127 137 T CB -0.052 68.802 68.868 -0.024 0.000 0.883 137 T HN 0.523 nan 8.240 nan 0.000 0.493 138 E N 0.552 120.764 120.200 0.020 0.000 2.389 138 E HA 0.465 4.815 4.350 -0.000 0.000 0.199 138 E C 1.152 177.803 176.600 0.086 0.000 0.978 138 E CA 0.090 56.527 56.400 0.060 0.000 0.912 138 E CB 0.583 30.336 29.700 0.089 0.000 0.907 138 E HN 0.620 nan 8.360 nan 0.000 0.494 139 G N -0.472 108.382 108.800 0.090 0.000 2.331 139 G HA2 0.305 4.264 3.960 -0.000 0.000 0.479 139 G HA3 0.305 4.264 3.960 -0.000 0.000 0.479 139 G C 0.062 175.052 174.900 0.150 0.000 1.262 139 G CA -0.518 44.648 45.100 0.110 0.000 1.029 139 G HN 0.617 nan 8.290 nan 0.000 0.487 140 G N -0.449 108.445 108.800 0.156 0.000 2.225 140 G HA2 0.438 4.398 3.960 -0.000 0.000 0.203 140 G HA3 0.438 4.398 3.960 -0.000 0.000 0.203 140 G C -0.822 174.201 174.900 0.205 0.000 1.335 140 G CA 0.694 45.928 45.100 0.224 0.000 1.183 140 G HN 2.051 nan 8.290 nan 0.000 0.488 141 N N -0.075 118.821 118.700 0.325 0.000 2.235 141 N HA 0.595 5.335 4.740 -0.000 0.000 0.293 141 N C -1.345 174.371 175.510 0.344 0.000 1.083 141 N CA -0.626 52.564 53.050 0.234 0.000 0.801 141 N CB 1.931 40.455 38.487 0.061 0.000 1.559 141 N HN 0.548 nan 8.380 nan 0.000 0.472 142 I N 3.349 124.012 120.570 0.155 0.000 2.388 142 I HA 0.231 4.401 4.170 -0.000 0.000 0.281 142 I C -0.021 176.122 176.117 0.045 0.000 1.046 142 I CA -0.739 60.666 61.300 0.175 0.000 1.187 142 I CB 1.239 39.306 38.000 0.112 0.000 1.351 142 I HN 0.356 nan 8.210 nan 0.000 0.472 143 L N 5.920 127.174 121.223 0.053 0.000 2.397 143 L HA 0.507 4.847 4.340 -0.000 0.000 0.271 143 L C 0.217 177.110 176.870 0.038 0.000 1.148 143 L CA 0.915 55.698 54.840 -0.096 0.000 0.825 143 L CB 1.304 43.224 42.059 -0.233 0.000 1.117 143 L HN 0.608 nan 8.230 nan 0.000 0.456 144 T N 4.741 119.281 114.554 -0.023 0.000 2.909 144 T HA 0.569 4.919 4.350 -0.000 0.000 0.299 144 T C -1.345 173.357 174.700 0.003 0.000 1.073 144 T CA -0.640 61.474 62.100 0.024 0.000 0.999 144 T CB 0.998 69.809 68.868 -0.096 0.000 1.098 144 T HN 0.635 nan 8.240 nan 0.000 0.477 145 L N 3.338 124.597 121.223 0.060 0.000 2.317 145 L HA 0.764 5.104 4.340 -0.000 0.000 0.281 145 L C -0.384 176.506 176.870 0.032 0.000 1.024 145 L CA 0.033 54.894 54.840 0.036 0.000 0.810 145 L CB 2.117 44.213 42.059 0.062 0.000 1.240 145 L HN 0.732 nan 8.230 nan 0.000 0.427 146 T N 4.126 118.681 114.554 0.001 0.000 2.842 146 T HA 0.198 4.548 4.350 -0.000 0.000 0.308 146 T C -0.898 173.824 174.700 0.037 0.000 1.041 146 T CA 0.016 62.122 62.100 0.010 0.000 0.964 146 T CB 0.113 68.954 68.868 -0.046 0.000 0.972 146 T HN 0.407 nan 8.240 nan 0.000 0.460 147 Y N 6.501 126.779 120.300 -0.037 0.000 2.573 147 Y HA 0.388 4.938 4.550 -0.000 0.000 0.346 147 Y C 0.595 176.477 175.900 -0.030 0.000 1.198 147 Y CA -0.702 57.377 58.100 -0.035 0.000 1.627 147 Y CB -0.561 37.872 38.460 -0.044 0.000 1.457 147 Y HN 0.680 nan 8.280 nan 0.000 0.483 162 V N 2.297 122.226 119.914 0.024 0.000 2.295 162 V HA 0.032 4.152 4.120 -0.000 0.000 0.246 162 V C 3.236 179.348 176.094 0.030 0.000 1.049 162 V CA 2.973 65.289 62.300 0.027 0.000 1.024 162 V CB -0.731 31.112 31.823 0.032 0.000 0.648 162 V HN 0.592 nan 8.190 nan 0.000 0.447 163 A N -0.995 121.848 122.820 0.038 0.000 2.067 163 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 163 A C 2.250 179.847 177.584 0.021 0.000 1.156 163 A CA 1.250 53.313 52.037 0.043 0.000 0.683 163 A CB -0.326 18.711 19.000 0.063 0.000 0.808 163 A HN 0.514 nan 8.150 nan 0.000 0.455 164 K N -0.301 120.106 120.400 0.013 0.000 2.155 164 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 164 K C 2.220 178.809 176.600 -0.019 0.000 1.052 164 K CA 0.962 57.247 56.287 -0.004 0.000 0.948 164 K CB -0.179 32.321 32.500 0.001 0.000 0.728 164 K HN 0.439 nan 8.250 nan 0.000 0.448 165 A N 1.103 123.918 122.820 -0.009 0.000 1.898 165 A HA -0.141 4.179 4.320 -0.000 0.000 0.214 165 A C 2.174 179.737 177.584 -0.035 0.000 1.183 165 A CA 1.798 53.823 52.037 -0.019 0.000 0.622 165 A CB -0.619 18.380 19.000 -0.002 0.000 0.824 165 A HN 0.373 nan 8.150 nan 0.000 0.444 166 S N 0.145 115.837 115.700 -0.013 0.000 2.343 166 S HA -0.195 4.275 4.470 -0.000 0.000 0.219 166 S C 1.916 176.484 174.600 -0.053 0.000 1.033 166 S CA 1.596 59.789 58.200 -0.012 0.000 1.014 166 S CB -0.902 62.315 63.200 0.028 0.000 0.915 166 S HN 0.486 nan 8.310 nan 0.000 0.435 167 L N 2.517 123.713 121.223 -0.045 0.000 2.129 167 L HA -0.089 4.251 4.340 -0.000 0.000 0.212 167 L C 2.639 179.437 176.870 -0.120 0.000 1.087 167 L CA 2.429 57.223 54.840 -0.076 0.000 0.757 167 L CB -0.860 41.163 42.059 -0.061 0.000 0.896 167 L HN 0.685 nan 8.230 nan 0.000 0.434 168 E N -0.630 119.499 120.200 -0.120 0.000 2.047 168 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 168 E C 2.069 178.513 176.600 -0.260 0.000 0.987 168 E CA 1.225 57.534 56.400 -0.152 0.000 0.799 168 E CB -0.253 29.379 29.700 -0.113 0.000 0.752 168 E HN 0.548 nan 8.360 nan 0.000 0.449 169 A N 0.802 123.426 122.820 -0.326 0.000 1.873 169 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 169 A C 2.420 179.560 177.584 -0.739 0.000 1.186 169 A CA 1.694 53.298 52.037 -0.721 0.000 0.616 169 A CB -0.728 17.972 19.000 -0.500 0.000 0.823 169 A HN 0.342 nan 8.150 nan 0.000 0.442 170 S N -0.079 115.448 115.700 -0.288 0.000 2.372 170 S HA -0.217 4.253 4.470 -0.000 0.000 0.227 170 S C 1.896 176.424 174.600 -0.121 0.000 1.044 170 S CA 1.698 59.829 58.200 -0.116 0.000 1.050 170 S CB -0.836 62.322 63.200 -0.069 0.000 0.901 170 S HN 0.361 nan 8.310 nan 0.000 0.447 171 V N 2.645 122.460 119.914 -0.165 0.000 2.231 171 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 171 V C 2.356 178.383 176.094 -0.111 0.000 1.054 171 V CA 1.929 64.151 62.300 -0.130 0.000 1.015 171 V CB -0.723 31.018 31.823 -0.137 0.000 0.638 171 V HN 0.493 nan 8.190 nan 0.000 0.444 172 K N -0.884 119.389 120.400 -0.212 0.000 2.113 172 K HA -0.222 4.097 4.320 -0.000 0.000 0.208 172 K C 2.075 178.743 176.600 0.114 0.000 1.047 172 K CA 2.200 58.415 56.287 -0.120 0.000 0.928 172 K CB -0.416 31.915 32.500 -0.281 0.000 0.716 172 K HN 0.616 nan 8.250 nan 0.000 0.446 173 Y N 0.141 120.431 120.300 -0.017 0.000 2.448 173 Y HA 0.010 4.560 4.550 -0.000 0.000 0.289 173 Y C 2.195 178.089 175.900 -0.011 0.000 1.114 173 Y CA -0.231 57.862 58.100 -0.011 0.000 1.235 173 Y CB 0.140 38.595 38.460 -0.009 0.000 1.045 173 Y HN -0.070 nan 8.280 nan 0.000 0.554 174 L N -0.569 120.729 121.223 0.125 0.000 2.270 174 L HA -0.063 4.277 4.340 -0.000 0.000 0.210 174 L C 2.636 179.535 176.870 0.049 0.000 1.104 174 L CA 0.684 55.562 54.840 0.063 0.000 0.804 174 L CB -0.346 41.722 42.059 0.016 0.000 0.937 174 L HN 0.157 nan 8.230 nan 0.000 0.450 175 A N 0.473 123.317 122.820 0.040 0.000 1.883 175 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 175 A C 2.066 179.672 177.584 0.038 0.000 1.186 175 A CA 2.356 54.408 52.037 0.025 0.000 0.624 175 A CB -0.665 18.342 19.000 0.012 0.000 0.822 175 A HN 0.494 nan 8.150 nan 0.000 0.444 176 N N -0.361 118.374 118.700 0.057 0.000 2.376 176 N HA -0.106 4.634 4.740 -0.000 0.000 0.177 176 N C 1.258 176.788 175.510 0.034 0.000 1.024 176 N CA 1.492 54.569 53.050 0.045 0.000 0.893 176 N CB -0.254 38.268 38.487 0.059 0.000 0.980 176 N HN 0.467 nan 8.380 nan 0.000 0.439 177 D N -0.725 119.705 120.400 0.049 0.000 2.277 177 D HA -0.006 4.634 4.640 -0.000 0.000 0.208 177 D C 0.896 177.239 176.300 0.072 0.000 0.962 177 D CA 0.869 54.898 54.000 0.048 0.000 0.865 177 D CB 0.163 40.994 40.800 0.052 0.000 0.939 177 D HN 0.372 nan 8.370 nan 0.000 0.510 178 L N -1.126 120.142 121.223 0.075 0.000 3.122 178 L HA 0.482 4.821 4.340 -0.000 0.000 0.274 178 L C 2.003 178.925 176.870 0.088 0.000 1.222 178 L CA -0.118 54.796 54.840 0.124 0.000 1.028 178 L CB 0.876 42.996 42.059 0.101 0.000 1.386 178 L HN 0.016 nan 8.230 nan 0.000 0.578 179 G N 0.862 109.681 108.800 0.032 0.000 2.453 179 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 179 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 179 G C 1.458 176.346 174.900 -0.020 0.000 1.201 179 G CA 0.740 45.845 45.100 0.008 0.000 0.784 179 G HN 0.474 nan 8.290 nan 0.000 0.545 180 Q N 0.503 120.242 119.800 -0.102 0.000 2.437 180 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 180 Q C 1.478 177.360 176.000 -0.196 0.000 0.972 180 Q CA 1.494 57.194 55.803 -0.172 0.000 0.903 180 Q CB -0.651 27.942 28.738 -0.241 0.000 0.967 180 Q HN 0.721 nan 8.270 nan 0.000 0.486 181 H N -0.290 118.789 119.070 0.015 0.000 2.539 181 H HA 0.278 4.833 4.556 -0.000 0.000 0.267 181 H C 0.984 176.326 175.328 0.023 0.000 0.982 181 H CA 0.452 56.510 56.048 0.017 0.000 1.146 181 H CB 0.668 30.440 29.762 0.016 0.000 1.382 181 H HN 0.550 nan 8.280 nan 0.000 0.577 182 G N 0.567 109.428 108.800 0.101 0.000 2.159 182 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.227 182 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.227 182 G C -0.170 174.781 174.900 0.084 0.000 0.986 182 G CA -0.271 44.876 45.100 0.078 0.000 0.651 182 G HN 0.128 nan 8.290 nan 0.000 0.523 183 I N 1.801 122.428 120.570 0.096 0.000 2.352 183 I HA 0.373 4.543 4.170 -0.000 0.000 0.290 183 I C 0.991 177.142 176.117 0.056 0.000 1.036 183 I CA -0.555 60.798 61.300 0.088 0.000 1.336 183 I CB 0.723 38.780 38.000 0.095 0.000 1.407 183 I HN 0.129 nan 8.210 nan 0.000 0.497 184 R N 4.852 125.376 120.500 0.041 0.000 2.428 184 R HA 0.684 5.024 4.340 -0.000 0.000 0.294 184 R C -0.859 175.434 176.300 -0.012 0.000 1.000 184 R CA -0.730 55.370 56.100 -0.001 0.000 0.960 184 R CB 1.796 32.074 30.300 -0.036 0.000 1.076 184 R HN 0.327 nan 8.270 nan 0.000 0.475 185 V N 2.912 122.809 119.914 -0.029 0.000 2.555 185 V HA 0.466 4.586 4.120 -0.000 0.000 0.302 185 V C -0.300 175.744 176.094 -0.083 0.000 1.038 185 V CA -0.935 61.335 62.300 -0.050 0.000 0.887 185 V CB 1.786 33.587 31.823 -0.036 0.000 0.991 185 V HN 0.779 nan 8.190 nan 0.000 0.434 186 N N 1.662 120.291 118.700 -0.118 0.000 2.405 186 N HA 0.750 5.490 4.740 -0.000 0.000 0.274 186 N C -0.855 174.569 175.510 -0.144 0.000 1.170 186 N CA -0.330 52.639 53.050 -0.136 0.000 0.848 186 N CB 2.595 40.975 38.487 -0.179 0.000 1.629 186 N HN 0.865 nan 8.380 nan 0.000 0.481 187 A N 1.037 123.775 122.820 -0.137 0.000 2.350 187 A HA 0.845 5.165 4.320 -0.000 0.000 0.318 187 A C -0.674 176.819 177.584 -0.152 0.000 1.132 187 A CA -0.552 51.402 52.037 -0.138 0.000 0.811 187 A CB 0.877 19.791 19.000 -0.143 0.000 1.313 187 A HN 0.587 nan 8.150 nan 0.000 0.454 188 I N 1.458 121.947 120.570 -0.134 0.000 2.411 188 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 188 I C -0.158 175.861 176.117 -0.164 0.000 1.012 188 I CA -0.195 61.019 61.300 -0.144 0.000 1.119 188 I CB 1.925 39.876 38.000 -0.083 0.000 1.261 188 I HN 0.477 nan 8.210 nan 0.000 0.448 189 S N 5.658 121.182 115.700 -0.293 0.000 2.416 189 S HA 0.460 4.930 4.470 -0.000 0.000 0.302 189 S C 0.326 174.836 174.600 -0.150 0.000 1.120 189 S CA -0.559 57.481 58.200 -0.267 0.000 1.067 189 S CB 0.512 63.417 63.200 -0.491 0.000 1.057 189 S HN 0.658 nan 8.310 nan 0.000 0.518 190 A N 3.451 126.214 122.820 -0.096 0.000 2.274 190 A HA 0.725 5.045 4.320 -0.000 0.000 0.309 190 A C 0.748 178.229 177.584 -0.172 0.000 1.226 190 A CA -0.591 51.404 52.037 -0.070 0.000 0.853 190 A CB 0.414 19.417 19.000 0.004 0.000 1.146 190 A HN 0.751 nan 8.150 nan 0.000 0.518 191 G N 2.007 110.727 108.800 -0.134 0.000 2.562 191 G HA2 0.541 4.501 3.960 -0.000 0.000 0.275 191 G HA3 0.541 4.501 3.960 -0.000 0.000 0.275 191 G C -2.767 171.981 174.900 -0.253 0.000 1.196 191 G CA -1.535 43.432 45.100 -0.220 0.000 0.908 191 G HN 0.510 nan 8.290 nan 0.000 0.524 192 P HA 0.097 nan 4.420 nan 0.000 0.265 192 P C -0.253 177.082 177.300 0.059 0.000 1.187 192 P CA 0.417 63.447 63.100 -0.116 0.000 0.766 192 P CB 0.550 32.220 31.700 -0.049 0.000 0.820 193 I N 1.460 122.151 120.570 0.201 0.000 2.740 193 I HA 0.392 4.562 4.170 -0.000 0.000 0.303 193 I C 0.848 177.042 176.117 0.129 0.000 1.044 193 I CA -1.466 59.926 61.300 0.153 0.000 1.064 193 I CB 1.751 39.849 38.000 0.164 0.000 1.249 193 I HN 0.429 nan 8.210 nan 0.000 0.433 194 R N 1.127 121.675 120.500 0.080 0.000 2.465 194 R HA -0.124 4.215 4.340 -0.000 0.000 0.273 194 R C 0.249 176.554 176.300 0.009 0.000 0.952 194 R CA 0.205 56.332 56.100 0.044 0.000 1.103 194 R CB -0.385 29.936 30.300 0.035 0.000 0.861 194 R HN 0.762 nan 8.270 nan 0.000 0.425 195 T N 3.875 118.398 114.554 -0.052 0.000 2.380 195 T HA -0.120 4.230 4.350 -0.000 0.000 0.190 195 T C 0.433 175.082 174.700 -0.085 0.000 1.176 195 T CA 0.210 62.229 62.100 -0.134 0.000 3.478 195 T CB -0.407 68.385 68.868 -0.126 0.000 0.761 195 T HN 0.428 nan 8.240 nan 0.000 0.276 204 F N 1.251 121.209 119.950 0.013 0.000 2.565 204 F HA -0.442 4.085 4.527 -0.000 0.000 0.684 204 F C 1.466 177.273 175.800 0.011 0.000 0.487 204 F CA 2.107 60.115 58.000 0.013 0.000 0.725 204 F CB -1.061 37.951 39.000 0.020 0.000 1.613 204 F HN -0.044 nan 8.300 nan 0.000 0.264 205 N N 0.737 119.602 118.700 0.276 0.000 2.182 205 N HA -0.230 4.510 4.740 -0.000 0.000 0.192 205 N C 1.693 177.273 175.510 0.117 0.000 1.007 205 N CA 2.067 55.209 53.050 0.154 0.000 0.873 205 N CB -0.691 37.852 38.487 0.094 0.000 0.998 205 N HN 0.728 nan 8.380 nan 0.000 0.436 206 S N 0.851 116.609 115.700 0.097 0.000 2.348 206 S HA 0.043 4.513 4.470 -0.000 0.000 0.219 206 S C 2.148 176.770 174.600 0.036 0.000 1.033 206 S CA 0.280 58.512 58.200 0.054 0.000 0.974 206 S CB -0.641 62.578 63.200 0.033 0.000 0.868 206 S HN 0.214 nan 8.310 nan 0.000 0.459 207 I N 1.850 122.422 120.570 0.003 0.000 2.151 207 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 207 I C 2.546 178.661 176.117 -0.004 0.000 1.080 207 I CA 1.470 62.733 61.300 -0.062 0.000 1.339 207 I CB -0.618 37.239 38.000 -0.237 0.000 1.039 207 I HN 0.257 nan 8.210 nan 0.000 0.409 208 L N 0.117 121.390 121.223 0.083 0.000 1.990 208 L HA -0.259 4.081 4.340 -0.000 0.000 0.213 208 L C 2.776 179.684 176.870 0.062 0.000 1.072 208 L CA 1.731 56.628 54.840 0.095 0.000 0.755 208 L CB -0.587 41.561 42.059 0.148 0.000 0.889 208 L HN 0.119 nan 8.230 nan 0.000 0.432 209 R N -0.402 120.135 120.500 0.061 0.000 2.083 209 R HA -0.226 4.113 4.340 -0.000 0.000 0.237 209 R C 2.296 178.627 176.300 0.051 0.000 1.137 209 R CA 1.710 57.840 56.100 0.050 0.000 0.951 209 R CB -0.360 29.967 30.300 0.045 0.000 0.851 209 R HN 0.391 nan 8.270 nan 0.000 0.434 210 E N 0.454 120.683 120.200 0.049 0.000 2.147 210 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 210 E C 1.529 178.200 176.600 0.118 0.000 1.005 210 E CA 1.517 57.958 56.400 0.069 0.000 0.810 210 E CB 0.002 29.737 29.700 0.057 0.000 0.736 210 E HN 0.230 nan 8.360 nan 0.000 0.460 211 I N 0.939 121.564 120.570 0.092 0.000 2.406 211 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 211 I C 2.034 178.214 176.117 0.105 0.000 1.122 211 I CA 1.014 62.393 61.300 0.132 0.000 1.431 211 I CB -0.158 37.856 38.000 0.023 0.000 1.087 211 I HN 0.046 nan 8.210 nan 0.000 0.424 212 E N 0.107 120.348 120.200 0.069 0.000 2.265 212 E HA -0.239 4.111 4.350 -0.000 0.000 0.196 212 E C 1.872 178.501 176.600 0.047 0.000 0.996 212 E CA 0.969 57.401 56.400 0.053 0.000 0.832 212 E CB 0.018 29.744 29.700 0.043 0.000 0.756 212 E HN 0.493 nan 8.360 nan 0.000 0.491 213 E N -0.399 119.833 120.200 0.053 0.000 2.216 213 E HA 0.044 4.394 4.350 -0.000 0.000 0.192 213 E C 1.773 178.390 176.600 0.028 0.000 0.973 213 E CA 0.309 56.731 56.400 0.037 0.000 0.851 213 E CB 0.415 30.137 29.700 0.036 0.000 0.804 213 E HN 0.039 nan 8.360 nan 0.000 0.477 214 R N -0.192 120.338 120.500 0.051 0.000 2.194 214 R HA 0.340 4.680 4.340 -0.000 0.000 0.194 214 R C 0.539 176.819 176.300 -0.033 0.000 0.985 214 R CA 0.354 56.452 56.100 -0.003 0.000 1.104 214 R CB 0.241 30.531 30.300 -0.017 0.000 1.092 214 R HN -0.066 nan 8.270 nan 0.000 0.555 215 A N 3.123 125.988 122.820 0.074 0.000 2.598 215 A HA 0.019 4.339 4.320 -0.000 0.000 0.239 215 A C -1.670 175.914 177.584 -0.000 0.000 1.032 215 A CA -0.704 51.382 52.037 0.082 0.000 0.760 215 A CB -0.052 19.067 19.000 0.199 0.000 0.946 215 A HN 0.002 nan 8.150 nan 0.000 0.512 216 P HA -0.190 nan 4.420 nan 0.000 0.218 216 P C 0.829 178.120 177.300 -0.015 0.000 1.154 216 P CA 1.368 64.438 63.100 -0.049 0.000 0.872 216 P CB -0.007 31.651 31.700 -0.071 0.000 0.790 217 L N -2.361 118.868 121.223 0.010 0.000 2.645 217 L HA 0.192 4.532 4.340 -0.000 0.000 0.234 217 L C 0.318 177.203 176.870 0.026 0.000 1.165 217 L CA -0.327 54.523 54.840 0.018 0.000 0.944 217 L CB -0.694 41.381 42.059 0.027 0.000 1.149 217 L HN -0.128 nan 8.230 nan 0.000 0.446 218 R N 2.013 122.530 120.500 0.028 0.000 3.109 218 R HA -0.214 4.126 4.340 -0.000 0.000 0.241 218 R C -0.347 175.976 176.300 0.039 0.000 0.882 218 R CA 0.725 56.844 56.100 0.033 0.000 0.604 218 R CB -1.300 29.011 30.300 0.018 0.000 1.040 218 R HN 0.695 nan 8.270 nan 0.000 0.480 219 R N -3.231 117.299 120.500 0.051 0.000 3.112 219 R HA 0.242 4.582 4.340 -0.000 0.000 0.271 219 R C -0.692 175.639 176.300 0.051 0.000 1.008 219 R CA -0.533 55.594 56.100 0.046 0.000 0.903 219 R CB 0.347 30.669 30.300 0.037 0.000 1.267 219 R HN 0.076 nan 8.270 nan 0.000 0.514 220 T N -0.803 113.778 114.554 0.045 0.000 2.770 220 T HA 0.467 4.817 4.350 -0.000 0.000 0.281 220 T C 0.674 175.398 174.700 0.040 0.000 0.981 220 T CA 0.117 62.240 62.100 0.038 0.000 0.955 220 T CB 1.148 70.043 68.868 0.045 0.000 1.060 220 T HN 0.761 nan 8.240 nan 0.000 0.531 221 T N -1.292 113.284 114.554 0.037 0.000 2.923 221 T HA 0.692 5.042 4.350 -0.000 0.000 0.281 221 T C 0.024 174.757 174.700 0.054 0.000 0.995 221 T CA -0.686 61.440 62.100 0.042 0.000 0.985 221 T CB 1.137 70.026 68.868 0.035 0.000 1.114 221 T HN 1.052 nan 8.240 nan 0.000 0.548 222 T N -1.348 113.237 114.554 0.052 0.000 2.907 222 T HA 0.389 4.738 4.350 -0.000 0.000 0.292 222 T C 0.833 175.568 174.700 0.057 0.000 1.043 222 T CA -0.901 61.233 62.100 0.056 0.000 1.003 222 T CB 1.822 70.716 68.868 0.044 0.000 1.084 222 T HN 0.456 nan 8.240 nan 0.000 0.483 223 Q N 0.360 120.199 119.800 0.065 0.000 2.315 223 Q HA -0.202 4.138 4.340 -0.000 0.000 0.213 223 Q C 1.732 177.754 176.000 0.035 0.000 0.994 223 Q CA 2.232 58.071 55.803 0.060 0.000 0.906 223 Q CB -0.368 28.413 28.738 0.072 0.000 0.918 223 Q HN 0.819 nan 8.270 nan 0.000 0.427 224 E N -0.163 120.053 120.200 0.027 0.000 2.033 224 E HA -0.124 4.226 4.350 -0.000 0.000 0.189 224 E C 1.804 178.414 176.600 0.017 0.000 0.979 224 E CA 1.243 57.650 56.400 0.012 0.000 0.802 224 E CB -0.086 29.620 29.700 0.009 0.000 0.763 224 E HN 0.433 nan 8.360 nan 0.000 0.449 225 E N 0.685 120.898 120.200 0.023 0.000 2.097 225 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 225 E C 2.155 178.767 176.600 0.021 0.000 1.000 225 E CA 1.462 57.874 56.400 0.021 0.000 0.804 225 E CB -0.293 29.422 29.700 0.024 0.000 0.740 225 E HN 0.102 nan 8.360 nan 0.000 0.454 226 V N 1.298 121.228 119.914 0.028 0.000 2.490 226 V HA -0.165 3.955 4.120 -0.000 0.000 0.250 226 V C 2.376 178.486 176.094 0.027 0.000 1.061 226 V CA 1.978 64.295 62.300 0.028 0.000 1.064 226 V CB -0.795 31.054 31.823 0.044 0.000 0.670 226 V HN 0.425 nan 8.190 nan 0.000 0.461 227 G N -0.470 108.345 108.800 0.024 0.000 2.426 227 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 227 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 227 G C 1.167 176.085 174.900 0.030 0.000 1.156 227 G CA 0.659 45.772 45.100 0.022 0.000 0.802 227 G HN 0.522 nan 8.290 nan 0.000 0.534 228 D N 0.648 121.064 120.400 0.027 0.000 2.183 228 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 228 D C 2.561 178.896 176.300 0.058 0.000 0.969 228 D CA 1.119 55.141 54.000 0.036 0.000 0.842 228 D CB -0.500 40.313 40.800 0.022 0.000 0.957 228 D HN 0.171 nan 8.370 nan 0.000 0.484 229 T N 1.321 115.902 114.554 0.045 0.000 2.652 229 T HA -0.166 4.183 4.350 -0.000 0.000 0.267 229 T C 2.140 176.906 174.700 0.111 0.000 1.039 229 T CA 1.829 63.968 62.100 0.067 0.000 1.153 229 T CB -0.418 68.465 68.868 0.025 0.000 0.863 229 T HN 0.221 nan 8.240 nan 0.000 0.428 230 A N 1.538 124.384 122.820 0.043 0.000 1.903 230 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 230 A C 2.688 180.313 177.584 0.068 0.000 1.191 230 A CA 2.331 54.369 52.037 0.002 0.000 0.638 230 A CB -1.363 17.681 19.000 0.074 0.000 0.823 230 A HN 0.533 nan 8.150 nan 0.000 0.451 231 V N -1.643 118.335 119.914 0.105 0.000 2.392 231 V HA -0.241 3.879 4.120 -0.000 0.000 0.249 231 V C 2.187 178.351 176.094 0.117 0.000 1.059 231 V CA 2.528 64.890 62.300 0.104 0.000 1.051 231 V CB -1.001 30.867 31.823 0.074 0.000 0.658 231 V HN 0.547 nan 8.190 nan 0.000 0.455 232 F N 1.281 121.225 119.950 -0.010 0.000 2.046 232 F HA -0.136 4.391 4.527 -0.000 0.000 0.297 232 F C 1.953 177.723 175.800 -0.050 0.000 1.123 232 F CA 2.474 60.461 58.000 -0.022 0.000 1.199 232 F CB -0.572 38.408 39.000 -0.034 0.000 0.972 232 F HN 0.183 nan 8.300 nan 0.000 0.474 233 L N -0.945 119.975 121.223 -0.505 0.000 2.127 233 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 233 L C 2.430 178.964 176.870 -0.559 0.000 1.089 233 L CA 1.438 55.846 54.840 -0.721 0.000 0.757 233 L CB -0.767 40.969 42.059 -0.538 0.000 0.899 233 L HN 0.186 nan 8.230 nan 0.000 0.434 234 F N -0.481 119.301 119.950 -0.279 0.000 2.512 234 F HA -0.054 4.473 4.527 -0.000 0.000 0.296 234 F C 2.146 177.875 175.800 -0.120 0.000 1.110 234 F CA 0.037 57.900 58.000 -0.230 0.000 1.446 234 F CB -0.014 38.695 39.000 -0.486 0.000 1.092 234 F HN 0.101 nan 8.300 nan 0.000 0.554 235 S N -0.520 115.182 115.700 0.003 0.000 2.602 235 S HA -0.061 4.409 4.470 -0.000 0.000 0.257 235 S C 0.807 175.394 174.600 -0.022 0.000 1.250 235 S CA -0.093 58.120 58.200 0.022 0.000 0.986 235 S CB 0.364 63.582 63.200 0.030 0.000 1.040 235 S HN 0.175 nan 8.310 nan 0.000 0.562 236 D N -0.738 119.663 120.400 0.002 0.000 2.350 236 D HA 0.240 4.880 4.640 -0.000 0.000 0.213 236 D C 1.541 177.834 176.300 -0.012 0.000 1.031 236 D CA 0.210 54.209 54.000 -0.003 0.000 0.861 236 D CB -0.284 40.525 40.800 0.015 0.000 0.926 236 D HN 0.500 nan 8.370 nan 0.000 0.520 237 L N -0.232 120.988 121.223 -0.005 0.000 2.156 237 L HA 0.097 4.437 4.340 -0.000 0.000 0.208 237 L C 1.786 178.659 176.870 0.005 0.000 1.095 237 L CA 0.791 55.675 54.840 0.073 0.000 0.770 237 L CB -0.183 42.024 42.059 0.246 0.000 0.914 237 L HN -0.000 nan 8.230 nan 0.000 0.439 238 A N 0.611 123.225 122.820 -0.344 0.000 2.640 238 A HA 0.117 4.437 4.320 -0.000 0.000 0.282 238 A C 1.934 179.373 177.584 -0.242 0.000 1.357 238 A CA -0.391 51.311 52.037 -0.558 0.000 0.946 238 A CB -0.611 17.543 19.000 -1.410 0.000 1.065 238 A HN 0.449 nan 8.150 nan 0.000 0.541 239 R N -1.342 119.095 120.500 -0.106 0.000 2.193 239 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 239 R C 1.457 177.740 176.300 -0.028 0.000 1.055 239 R CA 1.437 57.505 56.100 -0.052 0.000 0.995 239 R CB -0.333 29.956 30.300 -0.018 0.000 0.893 239 R HN 0.257 nan 8.270 nan 0.000 0.459 240 G N 1.071 109.863 108.800 -0.013 0.000 2.744 240 G HA2 0.105 4.065 3.960 -0.000 0.000 0.211 240 G HA3 0.105 4.065 3.960 -0.000 0.000 0.211 240 G C 0.230 175.132 174.900 0.004 0.000 1.146 240 G CA -0.243 44.859 45.100 0.004 0.000 0.787 240 G HN 0.089 nan 8.290 nan 0.000 0.534 241 V N 1.700 121.609 119.914 -0.007 0.000 2.370 241 V HA 0.433 4.553 4.120 -0.000 0.000 0.257 241 V C 0.214 176.282 176.094 -0.044 0.000 1.064 241 V CA 0.052 62.351 62.300 -0.003 0.000 0.975 241 V CB 0.476 32.323 31.823 0.040 0.000 1.067 241 V HN 0.094 nan 8.190 nan 0.000 0.485 242 T N 3.341 117.881 114.554 -0.024 0.000 2.893 242 T HA 0.605 4.955 4.350 -0.000 0.000 0.293 242 T C 0.749 175.435 174.700 -0.024 0.000 1.027 242 T CA 0.572 62.652 62.100 -0.032 0.000 0.988 242 T CB 1.355 70.211 68.868 -0.019 0.000 1.043 242 T HN 1.280 nan 8.240 nan 0.000 0.461 243 G N 2.850 111.628 108.800 -0.037 0.000 2.153 243 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.252 243 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.252 243 G C 0.070 174.946 174.900 -0.040 0.000 0.994 243 G CA 0.616 45.694 45.100 -0.037 0.000 0.698 243 G HN 0.788 nan 8.290 nan 0.000 0.521 244 E N 0.227 120.403 120.200 -0.040 0.000 2.369 244 E HA 0.551 4.901 4.350 -0.000 0.000 0.255 244 E C 0.269 176.831 176.600 -0.063 0.000 1.172 244 E CA -0.539 55.843 56.400 -0.030 0.000 0.932 244 E CB 0.540 30.238 29.700 -0.002 0.000 1.040 244 E HN 0.411 nan 8.360 nan 0.000 0.454 245 N N 2.289 120.948 118.700 -0.069 0.000 2.581 245 N HA 0.176 4.916 4.740 -0.000 0.000 0.279 245 N C -1.821 173.571 175.510 -0.198 0.000 1.124 245 N CA -0.478 52.483 53.050 -0.149 0.000 0.833 245 N CB 0.288 38.667 38.487 -0.181 0.000 1.338 245 N HN 0.241 nan 8.380 nan 0.000 0.533 246 I N 3.044 123.512 120.570 -0.170 0.000 2.342 246 I HA 0.223 4.393 4.170 -0.000 0.000 0.291 246 I C 0.487 176.474 176.117 -0.216 0.000 1.010 246 I CA -0.382 60.848 61.300 -0.115 0.000 1.308 246 I CB 0.256 38.231 38.000 -0.041 0.000 1.400 246 I HN 0.476 nan 8.210 nan 0.000 0.488 247 H N 5.388 124.320 119.070 -0.231 0.000 2.604 247 H HA 0.313 4.869 4.556 -0.000 0.000 0.306 247 H C -0.421 174.835 175.328 -0.120 0.000 1.075 247 H CA -0.481 55.419 56.048 -0.247 0.000 1.357 247 H CB 2.082 31.488 29.762 -0.594 0.000 1.426 247 H HN 0.287 nan 8.280 nan 0.000 0.470 248 V N 4.624 124.548 119.914 0.017 0.000 2.154 248 V HA 0.007 4.127 4.120 -0.000 0.000 0.265 248 V C 0.126 176.255 176.094 0.057 0.000 1.293 248 V CA -0.312 62.009 62.300 0.036 0.000 1.205 248 V CB -0.103 31.727 31.823 0.011 0.000 1.306 248 V HN 0.784 nan 8.190 nan 0.000 0.479 249 D N -0.288 120.184 120.400 0.120 0.000 2.692 249 D HA 0.117 4.757 4.640 -0.000 0.000 0.290 249 D C 0.618 177.017 176.300 0.165 0.000 1.455 249 D CA -0.015 54.062 54.000 0.129 0.000 0.796 249 D CB 0.450 41.360 40.800 0.183 0.000 1.131 249 D HN 0.185 nan 8.370 nan 0.000 0.467 250 S N -0.708 115.070 115.700 0.129 0.000 3.146 250 S HA -0.108 4.362 4.470 -0.000 0.000 0.285 250 S C 1.464 176.122 174.600 0.098 0.000 1.293 250 S CA 1.517 59.780 58.200 0.104 0.000 1.137 250 S CB -1.504 61.754 63.200 0.096 0.000 1.357 250 S HN 1.529 nan 8.310 nan 0.000 0.678 251 G N -1.235 107.652 108.800 0.144 0.000 2.144 251 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.218 251 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.218 251 G C 0.252 175.052 174.900 -0.166 0.000 0.988 251 G CA 0.669 45.753 45.100 -0.025 0.000 0.659 251 G HN 0.683 nan 8.290 nan 0.000 0.522 252 Y N 1.738 122.012 120.300 -0.043 0.000 2.224 252 Y HA -0.185 4.365 4.550 -0.000 0.000 0.289 252 Y C 2.947 178.777 175.900 -0.115 0.000 1.146 252 Y CA 2.515 60.577 58.100 -0.063 0.000 1.182 252 Y CB -0.089 38.370 38.460 -0.000 0.000 0.983 252 Y HN 0.661 nan 8.280 nan 0.000 0.524 253 H N 0.436 119.540 119.070 0.056 0.000 2.357 253 H HA -0.251 4.305 4.556 -0.000 0.000 0.296 253 H C 2.140 177.375 175.328 -0.155 0.000 1.108 253 H CA 1.895 57.888 56.048 -0.093 0.000 1.273 253 H CB -1.676 27.818 29.762 -0.446 0.000 1.367 253 H HN 0.626 nan 8.280 nan 0.000 0.498 254 I N -0.416 119.761 120.570 -0.656 0.000 2.657 254 I HA -0.066 4.104 4.170 -0.000 0.000 0.261 254 I C 0.937 176.889 176.117 -0.274 0.000 1.212 254 I CA 0.486 61.533 61.300 -0.422 0.000 1.453 254 I CB -0.295 37.437 38.000 -0.446 0.000 1.092 254 I HN 0.007 nan 8.210 nan 0.000 0.452 255 L N 0.992 122.029 121.223 -0.311 0.000 2.682 255 L HA 0.612 4.952 4.340 -0.000 0.000 0.209 255 L C 0.911 177.678 176.870 -0.171 0.000 1.195 255 L CA -0.221 54.449 54.840 -0.282 0.000 0.869 255 L CB -0.033 41.750 42.059 -0.460 0.000 1.599 255 L HN 0.131 nan 8.230 nan 0.000 0.518 256 G N 0.000 108.717 108.800 -0.139 0.000 5.446 256 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 256 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 256 G CA 0.000 45.061 45.100 -0.066 0.000 0.502 256 G HN 0.000 nan 8.290 nan 0.000 0.925