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 1vh8_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLIRIGHGFD VHAFGEDRPL IIGGVEVPYH TGFIAHSDGD VALHALTDAI DATA SEQUENCE LGAAALGDIG KLFPXXXXXX XNADSRGLLR EAFRQVQEKG YKIGNVDITI DATA SEQUENCE IAQAPKXRPH IDAXRAKIAE DLQCDIEQVN VKATTTEKLG FTGRQEGIAC DATA SEQUENCE EAVALLIRQ 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.660 174.600 0.100 0.000 1.055 0 S CA 0.000 58.246 58.200 0.077 0.000 1.107 0 S CB 0.000 63.260 63.200 0.099 0.000 0.593 1 L N 0.123 121.401 121.223 0.092 0.000 2.693 1 L HA 0.712 5.052 4.340 -0.000 0.000 0.235 1 L C 0.220 177.187 176.870 0.162 0.000 1.127 1 L CA 0.086 54.983 54.840 0.096 0.000 0.914 1 L CB 0.215 42.300 42.059 0.043 0.000 1.193 1 L HN 0.754 nan 8.230 nan 0.000 0.502 2 I N 0.689 121.349 120.570 0.151 0.000 2.534 2 I HA 0.584 4.754 4.170 -0.000 0.000 0.288 2 I C -1.247 174.916 176.117 0.077 0.000 1.077 2 I CA -0.559 60.811 61.300 0.117 0.000 1.051 2 I CB 1.288 39.330 38.000 0.069 0.000 1.234 2 I HN 0.032 nan 8.210 nan 0.000 0.425 3 R N 7.103 127.611 120.500 0.014 0.000 2.750 3 R HA 0.609 4.949 4.340 -0.000 0.000 0.281 3 R C -1.305 174.958 176.300 -0.062 0.000 0.972 3 R CA -0.775 55.284 56.100 -0.069 0.000 0.912 3 R CB 2.581 32.727 30.300 -0.257 0.000 1.187 3 R HN 0.693 nan 8.270 nan 0.000 0.464 4 I N 0.366 120.911 120.570 -0.042 0.000 2.530 4 I HA 0.711 4.881 4.170 -0.000 0.000 0.297 4 I C -0.423 175.686 176.117 -0.014 0.000 1.011 4 I CA -0.419 60.871 61.300 -0.017 0.000 1.107 4 I CB 2.136 40.138 38.000 0.003 0.000 1.285 4 I HN 0.676 nan 8.210 nan 0.000 0.436 5 G N 4.861 113.667 108.800 0.010 0.000 2.690 5 G HA2 0.444 4.404 3.960 -0.000 0.000 0.293 5 G HA3 0.444 4.404 3.960 -0.000 0.000 0.293 5 G C -2.132 172.830 174.900 0.104 0.000 1.399 5 G CA -0.297 44.824 45.100 0.036 0.000 0.890 5 G HN 0.723 nan 8.290 nan 0.000 0.485 6 H N -0.581 118.493 119.070 0.005 0.000 2.930 6 H HA 0.760 5.316 4.556 -0.000 0.000 0.371 6 H C -0.885 174.471 175.328 0.046 0.000 1.169 6 H CA -0.139 55.924 56.048 0.026 0.000 1.157 6 H CB 2.072 31.847 29.762 0.023 0.000 1.789 6 H HN 1.027 nan 8.280 nan 0.000 0.547 7 G N 2.026 110.402 108.800 -0.708 0.000 2.659 7 G HA2 0.494 4.454 3.960 -0.000 0.000 0.296 7 G HA3 0.494 4.454 3.960 -0.000 0.000 0.296 7 G C -2.343 172.328 174.900 -0.382 0.000 1.369 7 G CA -0.660 44.211 45.100 -0.382 0.000 0.937 7 G HN 0.396 nan 8.290 nan 0.000 0.485 8 F N 0.940 120.768 119.950 -0.203 0.000 2.588 8 F HA 0.675 5.202 4.527 -0.000 0.000 0.318 8 F C -1.627 174.170 175.800 -0.004 0.000 1.155 8 F CA -0.922 57.038 58.000 -0.067 0.000 0.967 8 F CB 2.534 41.571 39.000 0.063 0.000 1.236 8 F HN 0.569 nan 8.300 nan 0.000 0.455 9 D N 3.735 123.720 120.400 -0.692 0.000 2.661 9 D HA 0.765 5.405 4.640 -0.000 0.000 0.228 9 D C -1.908 174.029 176.300 -0.606 0.000 1.183 9 D CA -0.398 53.306 54.000 -0.492 0.000 0.844 9 D CB 2.698 43.410 40.800 -0.146 0.000 1.555 9 D HN 0.389 nan 8.370 nan 0.000 0.453 10 V N 1.770 121.452 119.914 -0.387 0.000 2.789 10 V HA 0.481 4.601 4.120 -0.000 0.000 0.311 10 V C -1.214 174.774 176.094 -0.177 0.000 1.073 10 V CA -0.736 61.390 62.300 -0.290 0.000 0.921 10 V CB 1.907 33.540 31.823 -0.317 0.000 1.009 10 V HN 0.697 nan 8.190 nan 0.000 0.426 11 H N 2.785 121.701 119.070 -0.256 0.000 2.727 11 H HA 0.780 5.336 4.556 -0.000 0.000 0.330 11 H C -0.252 174.857 175.328 -0.366 0.000 0.986 11 H CA 0.061 55.964 56.048 -0.242 0.000 1.251 11 H CB 1.447 31.133 29.762 -0.127 0.000 1.493 11 H HN 0.928 nan 8.280 nan 0.000 0.515 12 A N 4.886 127.213 122.820 -0.822 0.000 2.309 12 A HA 0.439 4.759 4.320 -0.000 0.000 0.298 12 A C -0.817 176.348 177.584 -0.698 0.000 1.165 12 A CA -0.524 51.090 52.037 -0.705 0.000 0.821 12 A CB -0.142 18.584 19.000 -0.457 0.000 1.102 12 A HN 0.556 nan 8.150 nan 0.000 0.500 13 F N 1.382 121.146 119.950 -0.310 0.000 2.518 13 F HA 0.485 5.012 4.527 -0.000 0.000 0.359 13 F C 1.180 176.935 175.800 -0.075 0.000 1.118 13 F CA 0.329 58.231 58.000 -0.164 0.000 1.287 13 F CB 0.828 39.800 39.000 -0.046 0.000 1.132 13 F HN 0.671 nan 8.300 nan 0.000 0.587 14 G N 1.849 110.779 108.800 0.216 0.000 2.690 14 G HA2 0.655 4.615 3.960 -0.000 0.000 0.293 14 G HA3 0.655 4.615 3.960 -0.000 0.000 0.293 14 G C -1.689 173.248 174.900 0.063 0.000 1.399 14 G CA -0.842 44.300 45.100 0.069 0.000 0.890 14 G HN 0.456 nan 8.290 nan 0.000 0.485 15 E N 0.688 120.814 120.200 -0.123 0.000 2.393 15 E HA 0.573 4.923 4.350 -0.000 0.000 0.273 15 E C -1.653 174.954 176.600 0.012 0.000 0.918 15 E CA -0.846 55.551 56.400 -0.005 0.000 0.773 15 E CB 2.517 32.219 29.700 0.003 0.000 1.275 15 E HN 0.322 nan 8.360 nan 0.000 0.451 16 D N 0.135 120.604 120.400 0.115 0.000 2.269 16 D HA 0.535 5.175 4.640 -0.000 0.000 0.244 16 D C -0.402 175.965 176.300 0.112 0.000 0.992 16 D CA -0.564 53.525 54.000 0.148 0.000 0.894 16 D CB 1.537 42.433 40.800 0.160 0.000 1.248 16 D HN 0.403 nan 8.370 nan 0.000 0.468 17 R N 1.310 121.893 120.500 0.138 0.000 2.604 17 R HA 0.444 4.784 4.340 -0.000 0.000 0.270 17 R C -3.339 173.022 176.300 0.103 0.000 1.052 17 R CA -1.663 54.498 56.100 0.100 0.000 0.902 17 R CB 2.076 32.428 30.300 0.085 0.000 1.233 17 R HN 0.198 nan 8.270 nan 0.000 0.455 18 P HA 0.341 nan 4.420 nan 0.000 0.285 18 P C -0.892 176.428 177.300 0.033 0.000 1.259 18 P CA -0.495 62.636 63.100 0.052 0.000 0.794 18 P CB 1.433 33.153 31.700 0.034 0.000 0.940 19 L N 3.372 124.617 121.223 0.037 0.000 2.401 19 L HA 0.538 4.878 4.340 -0.000 0.000 0.266 19 L C 0.187 177.064 176.870 0.012 0.000 0.991 19 L CA -1.060 53.785 54.840 0.008 0.000 0.818 19 L CB 2.340 44.396 42.059 -0.004 0.000 1.321 19 L HN 0.248 nan 8.230 nan 0.000 0.413 20 I N 4.052 124.621 120.570 -0.001 0.000 2.307 20 I HA 0.413 4.583 4.170 -0.000 0.000 0.289 20 I C -0.579 175.538 176.117 0.000 0.000 1.021 20 I CA -0.161 61.141 61.300 0.003 0.000 1.224 20 I CB 1.008 39.007 38.000 -0.001 0.000 1.376 20 I HN 0.364 nan 8.210 nan 0.000 0.470 21 I N 5.118 125.693 120.570 0.008 0.000 2.478 21 I HA 0.370 4.540 4.170 -0.000 0.000 0.287 21 I C 0.813 176.936 176.117 0.009 0.000 1.042 21 I CA -0.584 60.721 61.300 0.008 0.000 1.067 21 I CB 1.928 39.938 38.000 0.017 0.000 1.233 21 I HN 0.815 nan 8.210 nan 0.000 0.431 22 G N 4.119 112.922 108.800 0.006 0.000 2.249 22 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.273 22 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.273 22 G C 0.983 175.886 174.900 0.005 0.000 1.036 22 G CA 0.591 45.694 45.100 0.006 0.000 0.824 22 G HN 1.612 nan 8.290 nan 0.000 0.504 23 G N -3.280 105.523 108.800 0.004 0.000 2.168 23 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.263 23 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.263 23 G C 0.351 175.255 174.900 0.006 0.000 0.977 23 G CA 0.753 45.855 45.100 0.004 0.000 0.659 23 G HN 1.699 nan 8.290 nan 0.000 0.533 24 V N -0.048 119.871 119.914 0.009 0.000 2.769 24 V HA 0.590 4.710 4.120 -0.000 0.000 0.312 24 V C 0.216 176.318 176.094 0.015 0.000 1.061 24 V CA -0.813 61.493 62.300 0.011 0.000 0.931 24 V CB 2.040 33.870 31.823 0.013 0.000 1.010 24 V HN 0.394 nan 8.190 nan 0.000 0.433 25 E N 2.809 123.018 120.200 0.016 0.000 2.200 25 E HA 0.552 4.902 4.350 -0.000 0.000 0.283 25 E C -0.921 175.697 176.600 0.029 0.000 1.015 25 E CA -0.414 55.998 56.400 0.021 0.000 0.819 25 E CB 1.560 31.271 29.700 0.019 0.000 1.081 25 E HN 0.637 nan 8.360 nan 0.000 0.397 26 V N 2.464 122.403 119.914 0.041 0.000 2.735 26 V HA 0.690 4.810 4.120 -0.000 0.000 0.310 26 V C -2.607 173.536 176.094 0.081 0.000 1.061 26 V CA -2.433 59.900 62.300 0.055 0.000 0.913 26 V CB 1.532 33.392 31.823 0.061 0.000 1.005 26 V HN 0.623 nan 8.190 nan 0.000 0.428 27 P HA 0.295 nan 4.420 nan 0.000 0.279 27 P C -1.764 175.631 177.300 0.158 0.000 1.239 27 P CA -0.002 63.159 63.100 0.102 0.000 0.789 27 P CB 0.920 32.659 31.700 0.065 0.000 0.933 28 Y N 2.367 122.694 120.300 0.046 0.000 2.350 28 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 28 Y C -0.611 175.338 175.900 0.083 0.000 0.961 28 Y CA -0.872 57.258 58.100 0.051 0.000 1.100 28 Y CB 1.356 39.830 38.460 0.023 0.000 1.179 28 Y HN 0.450 nan 8.280 nan 0.000 0.454 29 H N 3.291 122.125 119.070 -0.393 0.000 2.467 29 H HA 0.536 5.092 4.556 -0.000 0.000 0.326 29 H C -0.974 174.160 175.328 -0.324 0.000 1.094 29 H CA -0.165 55.733 56.048 -0.249 0.000 1.253 29 H CB 1.280 30.920 29.762 -0.203 0.000 1.439 29 H HN 0.687 nan 8.280 nan 0.000 0.479 30 T N 4.198 118.378 114.554 -0.623 0.000 2.797 30 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 30 T C -0.089 174.310 174.700 -0.503 0.000 0.991 30 T CA 0.196 62.079 62.100 -0.361 0.000 0.979 30 T CB 1.051 69.879 68.868 -0.067 0.000 0.943 30 T HN 1.080 nan 8.240 nan 0.000 0.444 31 G N 2.527 111.180 108.800 -0.245 0.000 2.610 31 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.304 31 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.304 31 G C -0.674 174.242 174.900 0.026 0.000 1.309 31 G CA -1.024 44.021 45.100 -0.093 0.000 0.906 31 G HN 0.730 nan 8.290 nan 0.000 0.521 32 F N 0.521 120.461 119.950 -0.018 0.000 2.607 32 F HA 0.485 5.012 4.527 -0.000 0.000 0.374 32 F C 1.376 177.252 175.800 0.127 0.000 1.104 32 F CA 0.021 58.027 58.000 0.011 0.000 1.296 32 F CB 0.269 39.231 39.000 -0.062 0.000 1.085 32 F HN 0.410 nan 8.300 nan 0.000 0.584 33 I N 6.498 126.771 120.570 -0.496 0.000 2.379 33 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 33 I C 0.335 176.212 176.117 -0.399 0.000 1.063 33 I CA -0.398 60.641 61.300 -0.435 0.000 1.351 33 I CB 0.397 38.073 38.000 -0.540 0.000 1.410 33 I HN 0.681 nan 8.210 nan 0.000 0.505 34 A N 6.344 129.061 122.820 -0.172 0.000 2.354 34 A HA 0.369 4.689 4.320 -0.000 0.000 0.269 34 A C 0.144 177.589 177.584 -0.233 0.000 1.109 34 A CA -0.292 51.742 52.037 -0.004 0.000 0.800 34 A CB 0.145 19.262 19.000 0.195 0.000 1.045 34 A HN 0.755 nan 8.150 nan 0.000 0.489 35 H N 0.931 120.071 119.070 0.117 0.000 2.492 35 H HA 0.355 4.911 4.556 -0.000 0.000 0.264 35 H C -0.078 175.293 175.328 0.072 0.000 1.150 35 H CA 0.646 56.730 56.048 0.059 0.000 0.962 35 H CB 0.110 29.899 29.762 0.046 0.000 1.766 35 H HN 0.833 nan 8.280 nan 0.000 0.589 36 S N -0.724 115.079 115.700 0.171 0.000 2.655 36 S HA 0.049 4.519 4.470 -0.000 0.000 0.266 36 S C -0.014 174.641 174.600 0.092 0.000 1.149 36 S CA -0.690 57.607 58.200 0.161 0.000 0.818 36 S CB 1.374 64.727 63.200 0.255 0.000 1.130 36 S HN 0.047 nan 8.310 nan 0.000 0.476 37 D N -0.053 120.382 120.400 0.059 0.000 2.363 37 D HA 0.273 4.913 4.640 -0.000 0.000 0.226 37 D C 1.496 177.698 176.300 -0.164 0.000 1.020 37 D CA 0.916 54.896 54.000 -0.033 0.000 0.892 37 D CB -0.868 39.910 40.800 -0.036 0.000 0.900 37 D HN 1.744 nan 8.370 nan 0.000 0.531 38 G N 0.461 109.152 108.800 -0.182 0.000 2.148 38 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.254 38 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.254 38 G C -0.133 174.497 174.900 -0.450 0.000 0.981 38 G CA 0.091 44.885 45.100 -0.510 0.000 0.670 38 G HN 0.509 nan 8.290 nan 0.000 0.528 39 D N 0.585 120.702 120.400 -0.472 0.000 2.398 39 D HA 0.294 4.934 4.640 -0.000 0.000 0.250 39 D C 1.527 177.431 176.300 -0.659 0.000 1.287 39 D CA 0.483 54.198 54.000 -0.475 0.000 0.992 39 D CB 0.849 41.423 40.800 -0.377 0.000 1.071 39 D HN 0.132 nan 8.370 nan 0.000 0.514 40 V N 4.428 124.139 119.914 -0.338 0.000 2.515 40 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 40 V C 2.055 178.054 176.094 -0.159 0.000 1.058 40 V CA 2.242 64.421 62.300 -0.202 0.000 1.064 40 V CB -0.156 31.605 31.823 -0.103 0.000 0.675 40 V HN 0.621 nan 8.190 nan 0.000 0.461 41 A N -0.291 122.440 122.820 -0.147 0.000 1.873 41 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 41 A C 2.112 179.645 177.584 -0.085 0.000 1.186 41 A CA 1.870 53.851 52.037 -0.094 0.000 0.616 41 A CB -0.485 18.472 19.000 -0.072 0.000 0.823 41 A HN 0.545 nan 8.150 nan 0.000 0.442 42 L N -1.527 119.622 121.223 -0.124 0.000 2.156 42 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 42 L C 2.494 179.375 176.870 0.020 0.000 1.095 42 L CA 1.339 56.139 54.840 -0.065 0.000 0.770 42 L CB -0.886 41.128 42.059 -0.076 0.000 0.914 42 L HN 0.548 nan 8.230 nan 0.000 0.439 43 H N -0.216 118.826 119.070 -0.048 0.000 2.321 43 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 43 H C 2.395 177.685 175.328 -0.063 0.000 1.087 43 H CA 0.854 56.871 56.048 -0.052 0.000 1.319 43 H CB 0.108 29.833 29.762 -0.062 0.000 1.379 43 H HN 0.376 nan 8.280 nan 0.000 0.501 44 A N 1.085 123.932 122.820 0.046 0.000 1.902 44 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 44 A C 2.288 179.852 177.584 -0.034 0.000 1.181 44 A CA 1.351 53.371 52.037 -0.028 0.000 0.623 44 A CB -0.633 18.325 19.000 -0.070 0.000 0.818 44 A HN 0.316 nan 8.150 nan 0.000 0.443 45 L N -0.217 120.995 121.223 -0.019 0.000 2.046 45 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 45 L C 2.443 179.313 176.870 0.001 0.000 1.077 45 L CA 2.758 57.589 54.840 -0.015 0.000 0.747 45 L CB -1.018 41.034 42.059 -0.012 0.000 0.896 45 L HN 0.373 nan 8.230 nan 0.000 0.432 46 T N -0.523 114.042 114.554 0.018 0.000 2.708 46 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 46 T C 1.525 176.224 174.700 -0.001 0.000 1.037 46 T CA 1.573 63.685 62.100 0.019 0.000 1.146 46 T CB -0.362 68.525 68.868 0.032 0.000 0.865 46 T HN 0.391 nan 8.240 nan 0.000 0.435 47 D N 1.234 121.631 120.400 -0.006 0.000 2.123 47 D HA -0.038 4.602 4.640 -0.000 0.000 0.196 47 D C 2.346 178.641 176.300 -0.009 0.000 0.992 47 D CA 1.250 55.243 54.000 -0.011 0.000 0.833 47 D CB -0.388 40.408 40.800 -0.007 0.000 0.954 47 D HN 0.405 nan 8.370 nan 0.000 0.455 48 A N 0.594 123.401 122.820 -0.023 0.000 1.933 48 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 48 A C 2.380 179.958 177.584 -0.010 0.000 1.175 48 A CA 0.818 52.846 52.037 -0.016 0.000 0.628 48 A CB -0.579 18.400 19.000 -0.035 0.000 0.814 48 A HN 0.187 nan 8.150 nan 0.000 0.444 49 I N -0.529 120.038 120.570 -0.006 0.000 2.286 49 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 49 I C 2.345 178.444 176.117 -0.029 0.000 1.104 49 I CA 0.909 62.206 61.300 -0.005 0.000 1.397 49 I CB -0.259 37.766 38.000 0.042 0.000 1.072 49 I HN 0.275 nan 8.210 nan 0.000 0.417 50 L N 0.326 121.536 121.223 -0.022 0.000 2.056 50 L HA -0.121 4.219 4.340 -0.000 0.000 0.207 50 L C 2.673 179.521 176.870 -0.037 0.000 1.078 50 L CA 1.519 56.339 54.840 -0.034 0.000 0.749 50 L CB -1.113 40.926 42.059 -0.034 0.000 0.901 50 L HN 0.319 nan 8.230 nan 0.000 0.433 51 G N -0.328 108.459 108.800 -0.021 0.000 2.418 51 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 51 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 51 G C 1.751 176.631 174.900 -0.033 0.000 1.158 51 G CA 0.798 45.892 45.100 -0.010 0.000 0.771 51 G HN 0.469 nan 8.290 nan 0.000 0.545 52 A N 0.782 123.566 122.820 -0.060 0.000 1.972 52 A HA 0.349 4.669 4.320 -0.000 0.000 0.219 52 A C 2.528 180.000 177.584 -0.188 0.000 1.169 52 A CA 2.033 54.004 52.037 -0.110 0.000 0.635 52 A CB -0.394 18.526 19.000 -0.133 0.000 0.810 52 A HN 0.832 nan 8.150 nan 0.000 0.446 53 A N -1.965 120.741 122.820 -0.190 0.000 2.275 53 A HA 0.533 4.853 4.320 -0.000 0.000 0.212 53 A C 1.328 178.877 177.584 -0.059 0.000 1.201 53 A CA 1.020 52.941 52.037 -0.193 0.000 0.843 53 A CB -0.810 18.092 19.000 -0.163 0.000 0.873 53 A HN 1.996 nan 8.150 nan 0.000 0.492 54 A N -1.225 121.567 122.820 -0.047 0.000 2.869 54 A HA -0.149 4.171 4.320 -0.000 0.000 0.280 54 A C 0.608 178.185 177.584 -0.011 0.000 1.458 54 A CA 1.105 53.131 52.037 -0.018 0.000 0.776 54 A CB -2.364 16.634 19.000 -0.003 0.000 1.028 54 A HN 0.640 nan 8.150 nan 0.000 0.547 55 L N -1.158 120.053 121.223 -0.020 0.000 2.791 55 L HA 0.464 4.804 4.340 -0.000 0.000 0.239 55 L C 1.731 178.587 176.870 -0.023 0.000 1.203 55 L CA 0.534 55.362 54.840 -0.020 0.000 1.002 55 L CB -0.391 41.652 42.059 -0.027 0.000 1.295 55 L HN 1.420 nan 8.230 nan 0.000 0.504 56 G N 1.562 110.352 108.800 -0.016 0.000 2.650 56 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 56 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 56 G C -0.569 174.322 174.900 -0.015 0.000 1.263 56 G CA 0.195 45.286 45.100 -0.014 0.000 0.960 56 G HN 0.525 nan 8.290 nan 0.000 0.548 57 D N -2.109 118.275 120.400 -0.026 0.000 2.779 57 D HA 0.523 5.163 4.640 -0.000 0.000 0.331 57 D C 0.823 177.089 176.300 -0.056 0.000 1.331 57 D CA -0.005 53.977 54.000 -0.029 0.000 0.866 57 D CB 0.086 40.879 40.800 -0.012 0.000 1.409 57 D HN 1.036 nan 8.370 nan 0.000 0.486 58 I N 0.639 121.170 120.570 -0.065 0.000 2.381 58 I HA 0.015 4.185 4.170 -0.000 0.000 0.255 58 I C 1.880 177.935 176.117 -0.104 0.000 1.140 58 I CA 2.106 63.346 61.300 -0.100 0.000 1.404 58 I CB -0.572 37.355 38.000 -0.122 0.000 1.075 58 I HN 0.658 nan 8.210 nan 0.000 0.433 59 G N -0.219 108.539 108.800 -0.071 0.000 3.155 59 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.213 59 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.213 59 G C 1.132 176.001 174.900 -0.052 0.000 1.196 59 G CA 0.022 45.090 45.100 -0.054 0.000 0.846 59 G HN 0.421 nan 8.290 nan 0.000 0.516 60 K N -0.454 119.900 120.400 -0.077 0.000 2.589 60 K HA 0.331 4.651 4.320 -0.000 0.000 0.198 60 K C 1.271 177.800 176.600 -0.119 0.000 1.114 60 K CA -0.234 56.011 56.287 -0.071 0.000 1.070 60 K CB 0.494 32.963 32.500 -0.053 0.000 0.860 60 K HN 0.176 nan 8.250 nan 0.000 0.536 61 L N -0.180 120.918 121.223 -0.208 0.000 2.062 61 L HA 0.145 4.485 4.340 -0.000 0.000 0.202 61 L C 0.135 176.750 176.870 -0.425 0.000 1.079 61 L CA 1.131 55.711 54.840 -0.433 0.000 0.755 61 L CB 0.067 41.704 42.059 -0.703 0.000 0.913 61 L HN 0.048 nan 8.230 nan 0.000 0.445 62 F N 1.821 121.764 119.950 -0.010 0.000 2.310 62 F HA 0.356 4.883 4.527 -0.000 0.000 0.365 62 F C -1.229 174.560 175.800 -0.019 0.000 1.080 62 F CA -2.881 55.112 58.000 -0.012 0.000 1.187 62 F CB -0.825 38.169 39.000 -0.011 0.000 1.465 62 F HN 0.066 nan 8.300 nan 0.000 0.496 72 A N 0.333 123.218 122.820 0.108 0.000 1.871 72 A HA 0.057 4.377 4.320 -0.000 0.000 0.211 72 A C 0.689 178.341 177.584 0.113 0.000 1.207 72 A CA 0.875 52.974 52.037 0.105 0.000 0.620 72 A CB -0.349 18.692 19.000 0.068 0.000 0.860 72 A HN 0.407 nan 8.150 nan 0.000 0.450 73 D N 0.616 121.070 120.400 0.090 0.000 2.382 73 D HA 0.160 4.800 4.640 -0.000 0.000 0.259 73 D C 0.478 176.848 176.300 0.116 0.000 1.224 73 D CA 0.227 54.274 54.000 0.078 0.000 0.894 73 D CB 1.070 41.902 40.800 0.055 0.000 1.127 73 D HN 0.181 nan 8.370 nan 0.000 0.487 74 S N 4.101 119.865 115.700 0.106 0.000 2.423 74 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 74 S C 1.829 176.484 174.600 0.093 0.000 1.014 74 S CA 0.608 58.889 58.200 0.135 0.000 0.965 74 S CB 0.150 63.367 63.200 0.029 0.000 0.785 74 S HN 0.563 nan 8.310 nan 0.000 0.495 75 R N 0.736 121.270 120.500 0.056 0.000 2.096 75 R HA -0.041 4.299 4.340 -0.000 0.000 0.235 75 R C 2.640 178.989 176.300 0.082 0.000 1.127 75 R CA 1.163 57.292 56.100 0.048 0.000 0.968 75 R CB -0.693 29.623 30.300 0.026 0.000 0.861 75 R HN 0.472 nan 8.270 nan 0.000 0.440 76 G N 1.201 110.067 108.800 0.110 0.000 2.418 76 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 76 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 76 G C 1.442 176.469 174.900 0.211 0.000 1.158 76 G CA 0.411 45.607 45.100 0.161 0.000 0.771 76 G HN 0.120 nan 8.290 nan 0.000 0.545 77 L N -0.387 120.947 121.223 0.184 0.000 2.056 77 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 77 L C 2.669 179.566 176.870 0.045 0.000 1.078 77 L CA 0.411 55.301 54.840 0.083 0.000 0.749 77 L CB -0.491 41.609 42.059 0.068 0.000 0.901 77 L HN 0.208 nan 8.230 nan 0.000 0.433 78 L N 0.185 121.453 121.223 0.075 0.000 2.012 78 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 78 L C 2.711 179.640 176.870 0.099 0.000 1.073 78 L CA 1.802 56.683 54.840 0.068 0.000 0.748 78 L CB -0.527 41.562 42.059 0.049 0.000 0.891 78 L HN 0.096 nan 8.230 nan 0.000 0.431 79 R N -0.835 119.731 120.500 0.111 0.000 2.092 79 R HA -0.177 4.163 4.340 -0.000 0.000 0.231 79 R C 2.190 178.591 176.300 0.169 0.000 1.119 79 R CA 1.228 57.422 56.100 0.157 0.000 0.970 79 R CB -0.277 30.104 30.300 0.133 0.000 0.864 79 R HN 0.381 nan 8.270 nan 0.000 0.440 80 E N 1.041 121.311 120.200 0.118 0.000 2.077 80 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 80 E C 1.778 178.383 176.600 0.009 0.000 0.989 80 E CA 1.662 58.098 56.400 0.061 0.000 0.800 80 E CB -0.154 29.520 29.700 -0.044 0.000 0.746 80 E HN 0.304 nan 8.360 nan 0.000 0.452 81 A N -0.155 122.669 122.820 0.006 0.000 1.902 81 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 81 A C 2.256 179.878 177.584 0.064 0.000 1.181 81 A CA 1.411 53.452 52.037 0.006 0.000 0.623 81 A CB -0.978 18.028 19.000 0.010 0.000 0.818 81 A HN 0.488 nan 8.150 nan 0.000 0.443 82 F N 0.430 120.378 119.950 -0.002 0.000 2.146 82 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 82 F C 2.433 178.249 175.800 0.027 0.000 1.096 82 F CA 1.650 59.658 58.000 0.015 0.000 1.275 82 F CB -0.106 38.905 39.000 0.019 0.000 1.008 82 F HN 0.083 nan 8.300 nan 0.000 0.480 83 R N 0.083 120.543 120.500 -0.066 0.000 2.091 83 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 83 R C 2.245 178.447 176.300 -0.164 0.000 1.136 83 R CA 1.886 57.898 56.100 -0.147 0.000 0.959 83 R CB -0.584 29.724 30.300 0.013 0.000 0.856 83 R HN 0.480 nan 8.270 nan 0.000 0.437 84 Q N -0.008 119.734 119.800 -0.098 0.000 2.167 84 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 84 Q C 2.075 178.027 176.000 -0.080 0.000 0.970 84 Q CA 1.200 56.959 55.803 -0.072 0.000 0.855 84 Q CB 0.170 28.877 28.738 -0.052 0.000 0.911 84 Q HN 0.190 nan 8.270 nan 0.000 0.438 85 V N 0.728 120.571 119.914 -0.119 0.000 2.809 85 V HA -0.198 3.922 4.120 -0.000 0.000 0.256 85 V C 2.030 178.064 176.094 -0.100 0.000 1.080 85 V CA 1.347 63.611 62.300 -0.061 0.000 1.102 85 V CB -0.344 31.442 31.823 -0.062 0.000 0.705 85 V HN 0.339 nan 8.190 nan 0.000 0.475 86 Q N -0.445 119.158 119.800 -0.328 0.000 2.049 86 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 86 Q C 2.359 178.267 176.000 -0.153 0.000 0.971 86 Q CA 1.098 56.711 55.803 -0.316 0.000 0.833 86 Q CB -0.090 28.380 28.738 -0.447 0.000 0.896 86 Q HN 0.604 nan 8.270 nan 0.000 0.434 87 E N 0.915 121.042 120.200 -0.121 0.000 2.171 87 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 87 E C 1.415 177.981 176.600 -0.056 0.000 0.997 87 E CA 1.132 57.489 56.400 -0.071 0.000 0.810 87 E CB -0.008 29.662 29.700 -0.049 0.000 0.738 87 E HN 0.258 nan 8.360 nan 0.000 0.467 88 K N -0.821 119.560 120.400 -0.031 0.000 2.444 88 K HA 0.066 4.386 4.320 -0.000 0.000 0.193 88 K C 0.858 177.359 176.600 -0.164 0.000 1.024 88 K CA 0.482 56.757 56.287 -0.020 0.000 1.077 88 K CB 0.569 33.146 32.500 0.128 0.000 0.833 88 K HN 0.213 nan 8.250 nan 0.000 0.517 89 G N 0.690 109.388 108.800 -0.169 0.000 2.130 89 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.216 89 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.216 89 G C -0.523 174.173 174.900 -0.340 0.000 0.999 89 G CA -0.357 44.586 45.100 -0.260 0.000 0.686 89 G HN 0.223 nan 8.290 nan 0.000 0.515 90 Y N 0.244 120.501 120.300 -0.071 0.000 2.528 90 Y HA 0.689 5.239 4.550 -0.000 0.000 0.335 90 Y C 0.668 176.552 175.900 -0.027 0.000 1.093 90 Y CA -0.389 57.689 58.100 -0.037 0.000 1.134 90 Y CB 1.715 40.159 38.460 -0.026 0.000 1.253 90 Y HN 0.341 nan 8.280 nan 0.000 0.478 91 K N 0.155 120.709 120.400 0.256 0.000 2.409 91 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 91 K C -1.755 175.016 176.600 0.284 0.000 1.036 91 K CA -0.993 55.474 56.287 0.299 0.000 0.871 91 K CB 1.572 34.206 32.500 0.223 0.000 1.374 91 K HN 0.407 nan 8.250 nan 0.000 0.459 92 I N 1.920 122.656 120.570 0.276 0.000 2.441 92 I HA 0.154 4.324 4.170 -0.000 0.000 0.287 92 I C 1.156 177.333 176.117 0.099 0.000 1.049 92 I CA 0.457 61.851 61.300 0.157 0.000 1.381 92 I CB 1.397 39.447 38.000 0.084 0.000 1.409 92 I HN 0.962 nan 8.210 nan 0.000 0.523 93 G N 5.706 114.553 108.800 0.078 0.000 2.518 93 G HA2 0.016 3.976 3.960 -0.000 0.000 0.213 93 G HA3 0.016 3.976 3.960 -0.000 0.000 0.213 93 G C 0.307 175.230 174.900 0.038 0.000 1.226 93 G CA 0.403 45.537 45.100 0.058 0.000 0.822 93 G HN 0.671 nan 8.290 nan 0.000 0.546 94 N N -1.511 117.208 118.700 0.031 0.000 3.043 94 N HA 0.351 5.091 4.740 -0.000 0.000 0.243 94 N C -1.404 174.115 175.510 0.015 0.000 1.347 94 N CA -0.062 52.999 53.050 0.018 0.000 0.896 94 N CB 1.944 40.440 38.487 0.015 0.000 1.501 94 N HN 0.700 nan 8.380 nan 0.000 0.504 95 V N -2.157 117.762 119.914 0.007 0.000 2.962 95 V HA 0.774 4.894 4.120 -0.000 0.000 0.313 95 V C -1.407 174.689 176.094 0.004 0.000 1.099 95 V CA -0.622 61.681 62.300 0.005 0.000 0.971 95 V CB 1.918 33.741 31.823 -0.001 0.000 1.028 95 V HN 0.849 nan 8.190 nan 0.000 0.430 96 D N 1.803 122.207 120.400 0.006 0.000 2.863 96 D HA 0.676 5.316 4.640 -0.000 0.000 0.245 96 D C -1.487 174.816 176.300 0.005 0.000 1.211 96 D CA -0.144 53.861 54.000 0.007 0.000 0.888 96 D CB 1.896 42.704 40.800 0.014 0.000 1.483 96 D HN 0.594 nan 8.370 nan 0.000 0.533 97 I N 1.918 122.489 120.570 0.002 0.000 2.474 97 I HA 0.370 4.540 4.170 -0.000 0.000 0.294 97 I C 0.162 176.283 176.117 0.007 0.000 1.005 97 I CA -0.322 60.977 61.300 -0.001 0.000 1.113 97 I CB 2.304 40.298 38.000 -0.010 0.000 1.289 97 I HN 0.230 nan 8.210 nan 0.000 0.436 98 T N 6.812 121.374 114.554 0.014 0.000 2.991 98 T HA 0.538 4.888 4.350 -0.000 0.000 0.347 98 T C 0.061 174.774 174.700 0.023 0.000 1.122 98 T CA -0.303 61.811 62.100 0.023 0.000 1.062 98 T CB -0.034 68.856 68.868 0.037 0.000 1.043 98 T HN 0.222 nan 8.240 nan 0.000 0.491 99 I N 3.680 124.258 120.570 0.013 0.000 2.533 99 I HA 0.261 4.431 4.170 -0.000 0.000 0.284 99 I C 0.164 176.291 176.117 0.017 0.000 1.109 99 I CA -0.105 61.201 61.300 0.010 0.000 1.412 99 I CB 0.586 38.591 38.000 0.008 0.000 1.396 99 I HN 0.468 nan 8.210 nan 0.000 0.543 100 I N 7.022 127.602 120.570 0.016 0.000 2.371 100 I HA 0.577 4.747 4.170 -0.000 0.000 0.282 100 I C -0.004 176.112 176.117 -0.002 0.000 1.031 100 I CA -0.130 61.175 61.300 0.008 0.000 1.180 100 I CB 0.927 38.937 38.000 0.017 0.000 1.336 100 I HN 0.640 nan 8.210 nan 0.000 0.467 101 A N 4.615 127.441 122.820 0.010 0.000 2.547 101 A HA 0.516 4.836 4.320 -0.000 0.000 0.297 101 A C -0.612 176.994 177.584 0.038 0.000 1.056 101 A CA -0.590 51.468 52.037 0.035 0.000 0.688 101 A CB 1.748 20.790 19.000 0.070 0.000 1.282 101 A HN 0.510 nan 8.150 nan 0.000 0.400 102 Q N 0.959 120.791 119.800 0.053 0.000 3.179 102 Q HA 0.561 4.901 4.340 -0.000 0.000 0.328 102 Q C -0.148 175.888 176.000 0.061 0.000 1.336 102 Q CA 0.711 56.542 55.803 0.047 0.000 0.939 102 Q CB -0.481 28.288 28.738 0.051 0.000 1.658 102 Q HN 1.047 nan 8.270 nan 0.000 0.486 103 A N 1.307 124.160 122.820 0.055 0.000 2.413 103 A HA 0.799 5.119 4.320 -0.000 0.000 0.307 103 A C -1.976 175.632 177.584 0.040 0.000 1.087 103 A CA -1.116 50.953 52.037 0.053 0.000 0.750 103 A CB 0.879 19.918 19.000 0.066 0.000 1.296 103 A HN 0.494 nan 8.150 nan 0.000 0.423 104 P HA 0.312 nan 4.420 nan 0.000 0.223 104 P C 0.762 178.084 177.300 0.036 0.000 1.128 104 P CA 0.701 63.819 63.100 0.030 0.000 0.664 104 P CB -0.337 31.378 31.700 0.025 0.000 0.973 108 P HA -0.034 nan 4.420 nan 0.000 0.225 108 P C 0.265 177.367 177.300 -0.330 0.000 1.148 108 P CA 1.000 63.955 63.100 -0.242 0.000 0.779 108 P CB 0.065 31.554 31.700 -0.352 0.000 0.780 109 H N -2.185 116.882 119.070 -0.004 0.000 2.652 109 H HA 0.190 4.746 4.556 -0.000 0.000 0.274 109 H C 1.767 177.090 175.328 -0.008 0.000 1.021 109 H CA -0.123 55.921 56.048 -0.007 0.000 1.187 109 H CB 0.303 30.062 29.762 -0.006 0.000 1.505 109 H HN 0.067 nan 8.280 nan 0.000 0.530 110 I N 1.465 122.081 120.570 0.078 0.000 2.163 110 I HA -0.248 3.922 4.170 -0.000 0.000 0.243 110 I C 1.699 177.831 176.117 0.026 0.000 1.085 110 I CA 1.350 62.677 61.300 0.044 0.000 1.347 110 I CB -0.623 37.391 38.000 0.023 0.000 1.044 110 I HN 0.130 nan 8.210 nan 0.000 0.408 111 D N 1.006 121.414 120.400 0.013 0.000 2.178 111 D HA -0.013 4.627 4.640 -0.000 0.000 0.202 111 D C 1.297 177.603 176.300 0.010 0.000 0.974 111 D CA 0.765 54.769 54.000 0.005 0.000 0.841 111 D CB -0.072 40.725 40.800 -0.004 0.000 0.953 111 D HN 0.296 nan 8.370 nan 0.000 0.478 115 A N 2.188 125.000 122.820 -0.013 0.000 1.883 115 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 115 A C 1.801 179.370 177.584 -0.024 0.000 1.186 115 A CA 1.685 53.712 52.037 -0.017 0.000 0.624 115 A CB -0.341 18.653 19.000 -0.009 0.000 0.822 115 A HN 0.200 nan 8.150 nan 0.000 0.444 116 K N -0.632 119.756 120.400 -0.020 0.000 2.057 116 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 116 K C 1.846 178.424 176.600 -0.038 0.000 1.050 116 K CA 1.441 57.714 56.287 -0.024 0.000 0.935 116 K CB -0.355 32.135 32.500 -0.018 0.000 0.715 116 K HN 0.532 nan 8.250 nan 0.000 0.439 117 I N 1.156 121.702 120.570 -0.040 0.000 2.226 117 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 117 I C 2.540 178.608 176.117 -0.083 0.000 1.100 117 I CA 1.058 62.326 61.300 -0.054 0.000 1.374 117 I CB -0.375 37.599 38.000 -0.043 0.000 1.057 117 I HN 0.141 nan 8.210 nan 0.000 0.413 118 A N 0.094 122.871 122.820 -0.071 0.000 1.908 118 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 118 A C 2.350 179.868 177.584 -0.111 0.000 1.181 118 A CA 1.699 53.684 52.037 -0.088 0.000 0.627 118 A CB -0.568 18.398 19.000 -0.057 0.000 0.818 118 A HN 0.392 nan 8.150 nan 0.000 0.445 119 E N 0.137 120.289 120.200 -0.081 0.000 2.077 119 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 119 E C 1.182 177.720 176.600 -0.103 0.000 0.989 119 E CA 1.554 57.910 56.400 -0.073 0.000 0.800 119 E CB -0.248 29.427 29.700 -0.042 0.000 0.746 119 E HN 0.551 nan 8.360 nan 0.000 0.452 120 D N -0.131 120.205 120.400 -0.108 0.000 2.224 120 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 120 D C 1.569 177.699 176.300 -0.284 0.000 0.965 120 D CA 0.497 54.427 54.000 -0.117 0.000 0.852 120 D CB 0.118 40.882 40.800 -0.060 0.000 0.947 120 D HN 0.242 nan 8.370 nan 0.000 0.494 121 L N 0.180 121.157 121.223 -0.409 0.000 2.667 121 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 121 L C 0.027 176.311 176.870 -0.977 0.000 1.138 121 L CA -0.008 54.311 54.840 -0.867 0.000 0.921 121 L CB -0.119 41.658 42.059 -0.470 0.000 1.180 121 L HN -0.129 nan 8.230 nan 0.000 0.487 122 Q N 0.090 119.579 119.800 -0.520 0.000 2.435 122 Q HA -0.234 4.106 4.340 -0.000 0.000 0.312 122 Q C 0.010 175.908 176.000 -0.170 0.000 1.333 122 Q CA 0.674 56.317 55.803 -0.266 0.000 0.883 122 Q CB -2.053 26.593 28.738 -0.154 0.000 1.170 122 Q HN 0.747 nan 8.270 nan 0.000 0.443 123 C N -3.600 115.606 119.300 -0.157 0.000 3.235 123 C HA 0.766 5.226 4.460 -0.000 0.000 0.351 123 C C 0.175 175.132 174.990 -0.056 0.000 1.520 123 C CA -1.037 57.934 59.018 -0.079 0.000 1.474 123 C CB 1.612 29.307 27.740 -0.076 0.000 2.019 123 C HN 0.421 nan 8.230 nan 0.000 0.446 124 D N -0.684 119.698 120.400 -0.031 0.000 2.312 124 D HA 0.295 4.935 4.640 -0.000 0.000 0.248 124 D C 0.852 177.136 176.300 -0.026 0.000 1.086 124 D CA -0.514 53.472 54.000 -0.023 0.000 0.948 124 D CB 0.826 41.619 40.800 -0.011 0.000 1.162 124 D HN 0.599 nan 8.370 nan 0.000 0.446 125 I N 1.262 121.819 120.570 -0.022 0.000 2.614 125 I HA -0.120 4.050 4.170 -0.000 0.000 0.258 125 I C 1.659 177.767 176.117 -0.014 0.000 1.189 125 I CA 0.872 62.160 61.300 -0.020 0.000 1.462 125 I CB 0.077 38.067 38.000 -0.016 0.000 1.092 125 I HN 0.521 nan 8.210 nan 0.000 0.442 126 E N 0.751 120.945 120.200 -0.010 0.000 2.478 126 E HA -0.194 4.156 4.350 -0.000 0.000 0.198 126 E C 1.378 177.975 176.600 -0.004 0.000 1.046 126 E CA 0.746 57.143 56.400 -0.005 0.000 0.870 126 E CB 0.176 29.874 29.700 -0.003 0.000 0.818 126 E HN 0.648 nan 8.360 nan 0.000 0.527 127 Q N -0.314 119.482 119.800 -0.007 0.000 2.280 127 Q HA 0.155 4.495 4.340 -0.000 0.000 0.201 127 Q C -0.526 175.469 176.000 -0.007 0.000 0.890 127 Q CA -0.136 55.665 55.803 -0.004 0.000 0.947 127 Q CB 1.462 30.198 28.738 -0.003 0.000 1.081 127 Q HN -0.063 nan 8.270 nan 0.000 0.502 128 V N 1.341 121.248 119.914 -0.011 0.000 2.444 128 V HA 0.335 4.455 4.120 -0.000 0.000 0.294 128 V C -0.848 175.242 176.094 -0.007 0.000 1.022 128 V CA -0.975 61.318 62.300 -0.013 0.000 0.850 128 V CB 1.688 33.498 31.823 -0.022 0.000 0.992 128 V HN 0.124 nan 8.190 nan 0.000 0.426 129 N N 3.219 121.917 118.700 -0.004 0.000 2.284 129 N HA 0.752 5.492 4.740 -0.000 0.000 0.300 129 N C -1.446 174.064 175.510 -0.000 0.000 1.047 129 N CA -0.321 52.728 53.050 -0.001 0.000 0.821 129 N CB 2.149 40.637 38.487 0.003 0.000 1.337 129 N HN 0.394 nan 8.380 nan 0.000 0.482 130 V N 2.917 122.831 119.914 0.001 0.000 2.709 130 V HA 0.568 4.688 4.120 -0.000 0.000 0.308 130 V C -0.603 175.495 176.094 0.007 0.000 1.062 130 V CA -0.751 61.550 62.300 0.003 0.000 0.901 130 V CB 1.674 33.498 31.823 0.002 0.000 1.003 130 V HN 0.812 nan 8.190 nan 0.000 0.425 131 K N 3.072 123.477 120.400 0.009 0.000 2.480 131 K HA 0.984 5.304 4.320 -0.000 0.000 0.258 131 K C -1.188 175.421 176.600 0.014 0.000 0.990 131 K CA -0.889 55.405 56.287 0.012 0.000 0.857 131 K CB 2.854 35.361 32.500 0.011 0.000 1.384 131 K HN 0.802 nan 8.250 nan 0.000 0.446 132 A N 0.762 123.592 122.820 0.016 0.000 2.393 132 A HA 0.697 5.017 4.320 -0.000 0.000 0.306 132 A C -1.068 176.525 177.584 0.016 0.000 1.050 132 A CA -0.590 51.458 52.037 0.018 0.000 0.724 132 A CB 2.130 21.144 19.000 0.024 0.000 1.248 132 A HN 0.744 nan 8.150 nan 0.000 0.424 133 T N -0.123 114.439 114.554 0.014 0.000 2.841 133 T HA 0.812 5.162 4.350 -0.000 0.000 0.296 133 T C -0.201 174.501 174.700 0.004 0.000 1.166 133 T CA 0.365 62.470 62.100 0.009 0.000 1.007 133 T CB 1.724 70.596 68.868 0.007 0.000 1.253 133 T HN 1.661 nan 8.240 nan 0.000 0.511 134 T N -1.282 113.271 114.554 -0.002 0.000 2.926 134 T HA 0.554 4.904 4.350 -0.000 0.000 0.289 134 T C 0.794 175.479 174.700 -0.024 0.000 1.054 134 T CA 0.035 62.129 62.100 -0.010 0.000 1.015 134 T CB 1.293 70.160 68.868 -0.002 0.000 1.167 134 T HN 0.724 nan 8.240 nan 0.000 0.526 135 T N -1.788 112.741 114.554 -0.040 0.000 3.186 135 T HA 0.303 4.653 4.350 -0.000 0.000 0.257 135 T C 0.127 174.805 174.700 -0.037 0.000 1.029 135 T CA -0.359 61.709 62.100 -0.054 0.000 0.916 135 T CB -0.911 67.897 68.868 -0.100 0.000 1.041 135 T HN 0.891 nan 8.240 nan 0.000 0.562 136 E N 1.398 121.585 120.200 -0.022 0.000 2.210 136 E HA -0.228 4.122 4.350 -0.000 0.000 0.201 136 E C 0.069 176.662 176.600 -0.012 0.000 1.339 136 E CA 0.135 56.527 56.400 -0.013 0.000 0.699 136 E CB -1.332 28.361 29.700 -0.011 0.000 1.126 136 E HN 0.483 nan 8.360 nan 0.000 0.355 137 K N -2.340 118.055 120.400 -0.010 0.000 3.472 137 K HA -0.206 4.114 4.320 -0.000 0.000 0.315 137 K C -0.065 176.528 176.600 -0.011 0.000 1.320 137 K CA 1.470 57.755 56.287 -0.003 0.000 0.962 137 K CB -1.118 31.384 32.500 0.004 0.000 1.251 137 K HN 0.460 nan 8.250 nan 0.000 0.443 138 L N -0.029 121.176 121.223 -0.029 0.000 2.344 138 L HA 0.663 5.003 4.340 -0.000 0.000 0.272 138 L C 1.275 178.104 176.870 -0.069 0.000 1.035 138 L CA -0.182 54.637 54.840 -0.035 0.000 0.807 138 L CB 1.483 43.522 42.059 -0.034 0.000 1.237 138 L HN 0.340 nan 8.230 nan 0.000 0.442 139 G N 1.293 110.066 108.800 -0.046 0.000 2.796 139 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.226 139 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.226 139 G C 0.105 174.978 174.900 -0.045 0.000 1.381 139 G CA 0.336 45.395 45.100 -0.067 0.000 0.867 139 G HN 0.851 nan 8.290 nan 0.000 0.552 140 F N -0.546 119.405 119.950 0.002 0.000 2.202 140 F HA -0.015 4.512 4.527 -0.000 0.000 0.301 140 F C 2.684 178.472 175.800 -0.021 0.000 1.082 140 F CA 2.470 60.462 58.000 -0.014 0.000 1.313 140 F CB -1.420 37.558 39.000 -0.036 0.000 1.024 140 F HN 0.836 nan 8.300 nan 0.000 0.495 141 T N -2.232 112.095 114.554 -0.380 0.000 2.857 141 T HA 0.100 4.450 4.350 -0.000 0.000 0.266 141 T C 2.251 176.922 174.700 -0.048 0.000 1.048 141 T CA 0.859 62.859 62.100 -0.167 0.000 1.139 141 T CB -1.340 67.355 68.868 -0.287 0.000 0.874 141 T HN 0.399 nan 8.240 nan 0.000 0.455 142 G N 1.363 110.114 108.800 -0.083 0.000 2.432 142 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 142 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 142 G C 1.797 176.712 174.900 0.025 0.000 1.135 142 G CA 0.006 45.092 45.100 -0.024 0.000 0.767 142 G HN 0.500 nan 8.290 nan 0.000 0.550 143 R N -0.005 120.523 120.500 0.047 0.000 2.313 143 R HA 0.115 4.455 4.340 -0.000 0.000 0.199 143 R C 0.498 176.865 176.300 0.113 0.000 0.958 143 R CA 0.186 56.330 56.100 0.074 0.000 1.047 143 R CB 0.009 30.358 30.300 0.082 0.000 0.955 143 R HN 0.416 nan 8.270 nan 0.000 0.481 144 Q N -0.424 119.459 119.800 0.138 0.000 2.487 144 Q HA -0.235 4.105 4.340 -0.000 0.000 0.279 144 Q C -0.115 176.088 176.000 0.339 0.000 1.228 144 Q CA 0.823 56.772 55.803 0.244 0.000 0.873 144 Q CB -1.326 27.532 28.738 0.201 0.000 1.260 144 Q HN 0.514 nan 8.270 nan 0.000 0.471 145 E N -0.485 119.844 120.200 0.215 0.000 2.385 145 E HA 0.183 4.533 4.350 -0.000 0.000 0.194 145 E C 0.997 177.503 176.600 -0.158 0.000 1.013 145 E CA 0.661 57.150 56.400 0.150 0.000 0.866 145 E CB 0.603 30.365 29.700 0.104 0.000 0.832 145 E HN 0.514 nan 8.360 nan 0.000 0.500 146 G N 0.779 109.364 108.800 -0.358 0.000 2.430 146 G HA2 0.432 4.392 3.960 -0.000 0.000 0.300 146 G HA3 0.432 4.392 3.960 -0.000 0.000 0.300 146 G C -1.587 173.043 174.900 -0.449 0.000 1.330 146 G CA -0.849 43.658 45.100 -0.988 0.000 0.813 146 G HN 0.099 nan 8.290 nan 0.000 0.487 147 I N -2.726 117.637 120.570 -0.346 0.000 2.892 147 I HA 0.966 5.136 4.170 -0.000 0.000 0.306 147 I C -0.064 176.048 176.117 -0.007 0.000 1.078 147 I CA -1.336 59.926 61.300 -0.063 0.000 1.032 147 I CB 2.091 40.102 38.000 0.020 0.000 1.229 147 I HN 1.117 nan 8.210 nan 0.000 0.435 148 A N 2.425 125.242 122.820 -0.004 0.000 2.530 148 A HA 0.897 5.217 4.320 -0.000 0.000 0.288 148 A C -1.460 176.078 177.584 -0.078 0.000 1.172 148 A CA -0.600 51.392 52.037 -0.075 0.000 0.733 148 A CB 1.725 20.741 19.000 0.028 0.000 1.320 148 A HN 1.037 nan 8.150 nan 0.000 0.419 149 C N -0.399 118.809 119.300 -0.152 0.000 3.090 149 C HA 0.731 5.191 4.460 -0.000 0.000 0.347 149 C C -1.169 173.827 174.990 0.011 0.000 1.147 149 C CA -0.223 58.764 59.018 -0.051 0.000 1.305 149 C CB 0.937 28.634 27.740 -0.072 0.000 1.692 149 C HN 1.046 nan 8.230 nan 0.000 0.506 150 E N 2.115 122.366 120.200 0.086 0.000 2.238 150 E HA 0.833 5.183 4.350 -0.000 0.000 0.267 150 E C -0.800 175.798 176.600 -0.004 0.000 0.887 150 E CA -0.283 56.181 56.400 0.106 0.000 0.769 150 E CB 1.965 31.782 29.700 0.195 0.000 1.187 150 E HN 1.061 nan 8.360 nan 0.000 0.416 151 A N 2.207 124.965 122.820 -0.104 0.000 2.549 151 A HA 0.678 4.998 4.320 -0.000 0.000 0.297 151 A C -1.282 176.256 177.584 -0.077 0.000 1.061 151 A CA -0.650 51.344 52.037 -0.072 0.000 0.690 151 A CB 1.360 20.321 19.000 -0.065 0.000 1.287 151 A HN 0.536 nan 8.150 nan 0.000 0.402 152 V N -1.605 118.307 119.914 -0.003 0.000 2.823 152 V HA 1.012 5.132 4.120 -0.000 0.000 0.312 152 V C -0.122 175.983 176.094 0.018 0.000 1.072 152 V CA -0.327 61.994 62.300 0.035 0.000 0.937 152 V CB 1.191 33.054 31.823 0.066 0.000 1.013 152 V HN 2.215 nan 8.190 nan 0.000 0.430 153 A N 3.747 126.579 122.820 0.020 0.000 2.449 153 A HA 0.899 5.219 4.320 -0.000 0.000 0.302 153 A C -1.472 176.115 177.584 0.005 0.000 1.048 153 A CA -0.637 51.406 52.037 0.010 0.000 0.708 153 A CB 1.854 20.856 19.000 0.004 0.000 1.274 153 A HN 1.528 nan 8.150 nan 0.000 0.410 154 L N 2.489 123.717 121.223 0.009 0.000 2.325 154 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 154 L C -1.206 175.671 176.870 0.011 0.000 1.004 154 L CA -0.240 54.604 54.840 0.007 0.000 0.823 154 L CB 1.087 43.157 42.059 0.019 0.000 1.236 154 L HN 0.663 nan 8.230 nan 0.000 0.415 155 L N 5.750 126.961 121.223 -0.020 0.000 2.331 155 L HA 0.601 4.941 4.340 -0.000 0.000 0.275 155 L C -0.600 176.334 176.870 0.106 0.000 1.022 155 L CA -0.683 54.159 54.840 0.004 0.000 0.812 155 L CB 1.928 43.858 42.059 -0.216 0.000 1.257 155 L HN 0.543 nan 8.230 nan 0.000 0.435 156 I N 1.421 122.117 120.570 0.210 0.000 2.608 156 I HA 0.365 4.535 4.170 -0.000 0.000 0.295 156 I C -0.232 176.044 176.117 0.265 0.000 1.049 156 I CA -0.943 60.486 61.300 0.214 0.000 1.063 156 I CB 2.292 40.365 38.000 0.122 0.000 1.248 156 I HN 0.484 nan 8.210 nan 0.000 0.424 157 R N 4.117 124.717 120.500 0.168 0.000 2.489 157 R HA 0.084 4.424 4.340 -0.000 0.000 0.287 157 R C -0.263 176.022 176.300 -0.025 0.000 1.053 157 R CA 0.378 56.453 56.100 -0.042 0.000 1.036 157 R CB 0.360 30.605 30.300 -0.093 0.000 0.966 157 R HN 0.588 nan 8.270 nan 0.000 0.432 158 Q N 0.000 119.760 119.800 -0.066 0.000 2.315 158 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 158 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 158 Q CB 0.000 28.726 28.738 -0.019 0.000 1.108 158 Q HN 0.000 nan 8.270 nan 0.000 0.481