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 2flz_1_B DATA FIRST_RESID 1 DATA SEQUENCE PVYMVYVSQD RLTPSAKHAV AKAITDAHRG LTGTQHFLAQ VNFNEQPAGN DATA SEQUENCE VFLGGVQQGG DTIFVHGLHR EGRSADLKGQ LAQRIVDDVS VAAEIDRKHI DATA SEQUENCE WVYFGEMPAQ QMVEYGRFLP QPGHEGEWFD NLSSDERAFM ETNVD 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.075 177.300 -0.375 0.000 1.155 1 P CA 0.000 62.884 63.100 -0.360 0.000 0.800 1 P CB 0.000 31.392 31.700 -0.513 0.000 0.726 2 V N 0.706 120.319 119.914 -0.501 0.000 2.482 2 V HA 0.343 4.463 4.120 -0.000 0.000 0.295 2 V C -1.219 174.554 176.094 -0.534 0.000 1.026 2 V CA -0.442 61.624 62.300 -0.391 0.000 0.856 2 V CB 1.419 33.055 31.823 -0.311 0.000 1.001 2 V HN 0.497 nan 8.190 nan 0.000 0.424 3 Y N 4.910 125.020 120.300 -0.318 0.000 2.434 3 Y HA 0.518 5.068 4.550 -0.000 0.000 0.341 3 Y C 0.436 176.125 175.900 -0.351 0.000 0.965 3 Y CA -0.813 57.105 58.100 -0.302 0.000 1.205 3 Y CB 1.277 39.584 38.460 -0.254 0.000 1.121 3 Y HN 0.418 nan 8.280 nan 0.000 0.507 4 M N 4.270 123.721 119.600 -0.248 0.000 2.162 4 M HA 0.275 4.755 4.480 -0.000 0.000 0.356 4 M C -0.709 175.297 176.300 -0.491 0.000 1.303 4 M CA -0.524 54.538 55.300 -0.395 0.000 1.116 4 M CB 0.760 33.160 32.600 -0.333 0.000 1.632 4 M HN 0.229 nan 8.290 nan 0.000 0.469 5 V N 5.490 125.039 119.914 -0.608 0.000 2.350 5 V HA 0.310 4.430 4.120 -0.000 0.000 0.285 5 V C -1.041 174.819 176.094 -0.390 0.000 1.014 5 V CA -0.736 61.302 62.300 -0.436 0.000 0.831 5 V CB 0.759 32.296 31.823 -0.478 0.000 1.000 5 V HN 0.600 nan 8.190 nan 0.000 0.433 6 Y N 4.648 124.976 120.300 0.048 0.000 2.454 6 Y HA 0.608 5.157 4.550 -0.000 0.000 0.345 6 Y C 0.341 176.315 175.900 0.124 0.000 0.970 6 Y CA -0.695 57.474 58.100 0.114 0.000 1.204 6 Y CB 1.468 40.032 38.460 0.173 0.000 1.122 6 Y HN 0.560 nan 8.280 nan 0.000 0.514 7 V N -1.014 119.029 119.914 0.216 0.000 3.102 7 V HA 0.717 4.837 4.120 -0.000 0.000 0.312 7 V C -0.147 176.004 176.094 0.095 0.000 1.135 7 V CA -1.095 61.291 62.300 0.144 0.000 1.022 7 V CB 1.871 33.777 31.823 0.138 0.000 1.056 7 V HN 0.517 nan 8.190 nan 0.000 0.436 8 S N 1.383 117.108 115.700 0.041 0.000 2.652 8 S HA 0.370 4.840 4.470 -0.000 0.000 0.270 8 S C -0.184 174.418 174.600 0.002 0.000 1.243 8 S CA -0.657 57.551 58.200 0.014 0.000 0.999 8 S CB 0.656 63.844 63.200 -0.020 0.000 0.973 8 S HN 0.831 nan 8.310 nan 0.000 0.544 9 Q N 1.643 121.442 119.800 -0.001 0.000 2.315 9 Q HA 0.014 4.354 4.340 -0.000 0.000 0.289 9 Q C -0.143 175.842 176.000 -0.026 0.000 1.044 9 Q CA 0.471 56.267 55.803 -0.012 0.000 0.920 9 Q CB 0.090 28.823 28.738 -0.008 0.000 1.214 9 Q HN 0.679 nan 8.270 nan 0.000 0.392 10 D N 0.523 120.902 120.400 -0.036 0.000 2.978 10 D HA -0.212 4.428 4.640 -0.000 0.000 0.205 10 D C 0.998 177.272 176.300 -0.044 0.000 1.093 10 D CA 1.438 55.414 54.000 -0.041 0.000 1.006 10 D CB -0.521 40.260 40.800 -0.032 0.000 1.116 10 D HN 0.541 nan 8.370 nan 0.000 0.419 11 R N 0.718 121.191 120.500 -0.045 0.000 2.193 11 R HA 0.195 4.535 4.340 -0.000 0.000 0.213 11 R C 0.541 176.810 176.300 -0.052 0.000 1.055 11 R CA 0.905 56.980 56.100 -0.043 0.000 0.995 11 R CB 0.270 30.549 30.300 -0.034 0.000 0.893 11 R HN 0.282 nan 8.270 nan 0.000 0.459 12 L N 1.780 122.955 121.223 -0.081 0.000 2.372 12 L HA 0.367 4.707 4.340 -0.000 0.000 0.274 12 L C -0.184 176.609 176.870 -0.128 0.000 0.988 12 L CA -0.971 53.799 54.840 -0.117 0.000 0.833 12 L CB 1.912 43.850 42.059 -0.202 0.000 1.236 12 L HN 0.105 nan 8.230 nan 0.000 0.410 13 T N -0.571 113.929 114.554 -0.091 0.000 2.856 13 T HA 0.170 4.520 4.350 -0.000 0.000 0.306 13 T C -1.815 172.826 174.700 -0.097 0.000 1.062 13 T CA -1.298 60.756 62.100 -0.077 0.000 1.083 13 T CB 0.914 69.754 68.868 -0.047 0.000 0.984 13 T HN 0.305 nan 8.240 nan 0.000 0.542 14 P HA -0.153 nan 4.420 nan 0.000 0.217 14 P C 1.760 179.030 177.300 -0.049 0.000 1.148 14 P CA 1.528 64.580 63.100 -0.081 0.000 0.834 14 P CB -0.072 31.593 31.700 -0.060 0.000 0.783 15 S N -1.635 114.049 115.700 -0.026 0.000 2.439 15 S HA 0.116 4.586 4.470 -0.000 0.000 0.224 15 S C 2.046 176.669 174.600 0.039 0.000 1.029 15 S CA 0.577 58.793 58.200 0.026 0.000 0.946 15 S CB -1.103 62.107 63.200 0.017 0.000 0.797 15 S HN 0.079 nan 8.310 nan 0.000 0.504 16 A N 2.654 125.464 122.820 -0.016 0.000 1.902 16 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 16 A C 2.231 179.789 177.584 -0.043 0.000 1.181 16 A CA 1.521 53.544 52.037 -0.024 0.000 0.623 16 A CB -0.597 18.375 19.000 -0.048 0.000 0.818 16 A HN 0.568 nan 8.150 nan 0.000 0.443 17 K N -1.434 118.876 120.400 -0.150 0.000 2.057 17 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 17 K C 2.109 178.738 176.600 0.047 0.000 1.049 17 K CA 1.671 57.773 56.287 -0.308 0.000 0.931 17 K CB -0.364 31.729 32.500 -0.678 0.000 0.714 17 K HN 0.682 nan 8.250 nan 0.000 0.440 18 H N 0.795 119.854 119.070 -0.019 0.000 2.387 18 H HA -0.047 4.509 4.556 -0.000 0.000 0.299 18 H C 1.753 177.119 175.328 0.062 0.000 1.090 18 H CA 1.642 57.717 56.048 0.046 0.000 1.332 18 H CB -0.109 29.663 29.762 0.017 0.000 1.386 18 H HN 0.241 nan 8.280 nan 0.000 0.516 19 A N -0.270 122.563 122.820 0.022 0.000 1.877 19 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 19 A C 2.731 180.309 177.584 -0.008 0.000 1.186 19 A CA 1.699 53.722 52.037 -0.024 0.000 0.620 19 A CB -0.956 18.055 19.000 0.019 0.000 0.822 19 A HN 0.318 nan 8.150 nan 0.000 0.443 20 V N -0.120 119.837 119.914 0.072 0.000 2.261 20 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 20 V C 3.098 179.246 176.094 0.091 0.000 1.047 20 V CA 1.965 64.342 62.300 0.127 0.000 1.015 20 V CB -1.294 30.707 31.823 0.296 0.000 0.642 20 V HN 0.627 nan 8.190 nan 0.000 0.446 21 A N -0.394 122.529 122.820 0.172 0.000 1.892 21 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 21 A C 2.303 179.852 177.584 -0.059 0.000 1.188 21 A CA 2.319 54.390 52.037 0.055 0.000 0.631 21 A CB -0.537 18.559 19.000 0.161 0.000 0.822 21 A HN 0.528 nan 8.150 nan 0.000 0.447 22 K N -0.688 119.639 120.400 -0.121 0.000 2.057 22 K HA -0.080 4.240 4.320 -0.000 0.000 0.207 22 K C 2.388 178.947 176.600 -0.068 0.000 1.049 22 K CA 1.076 57.292 56.287 -0.118 0.000 0.931 22 K CB -0.373 32.005 32.500 -0.204 0.000 0.714 22 K HN 0.470 nan 8.250 nan 0.000 0.440 23 A N 1.499 124.283 122.820 -0.061 0.000 1.883 23 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 23 A C 2.110 179.643 177.584 -0.084 0.000 1.186 23 A CA 1.522 53.531 52.037 -0.048 0.000 0.624 23 A CB -0.524 18.462 19.000 -0.024 0.000 0.822 23 A HN 0.114 nan 8.150 nan 0.000 0.444 24 I N -0.072 120.414 120.570 -0.141 0.000 2.090 24 I HA -0.219 3.951 4.170 -0.000 0.000 0.236 24 I C 2.928 178.877 176.117 -0.279 0.000 1.064 24 I CA 2.260 63.391 61.300 -0.283 0.000 1.324 24 I CB -0.799 36.916 38.000 -0.474 0.000 1.044 24 I HN 0.506 nan 8.210 nan 0.000 0.399 25 T N -1.387 113.031 114.554 -0.226 0.000 2.849 25 T HA -0.222 4.128 4.350 -0.000 0.000 0.270 25 T C 1.684 176.295 174.700 -0.150 0.000 1.066 25 T CA 1.879 63.883 62.100 -0.161 0.000 1.130 25 T CB -0.443 68.375 68.868 -0.084 0.000 0.864 25 T HN 0.247 nan 8.240 nan 0.000 0.481 26 D N 1.189 121.532 120.400 -0.095 0.000 2.149 26 D HA 0.152 4.792 4.640 -0.000 0.000 0.201 26 D C 2.497 178.750 176.300 -0.080 0.000 0.972 26 D CA 1.300 55.257 54.000 -0.072 0.000 0.835 26 D CB -0.595 40.218 40.800 0.022 0.000 0.966 26 D HN 0.601 nan 8.370 nan 0.000 0.476 27 A N 0.095 122.878 122.820 -0.061 0.000 1.933 27 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 27 A C 1.999 179.558 177.584 -0.042 0.000 1.175 27 A CA 1.704 53.717 52.037 -0.040 0.000 0.628 27 A CB -0.755 18.232 19.000 -0.022 0.000 0.814 27 A HN 0.286 nan 8.150 nan 0.000 0.444 28 H N -0.757 118.236 119.070 -0.128 0.000 2.326 28 H HA -0.026 4.529 4.556 -0.000 0.000 0.301 28 H C 2.369 177.612 175.328 -0.142 0.000 1.081 28 H CA 1.810 57.801 56.048 -0.094 0.000 1.334 28 H CB -0.042 29.686 29.762 -0.057 0.000 1.385 28 H HN 0.272 nan 8.280 nan 0.000 0.504 29 R N 0.298 120.712 120.500 -0.144 0.000 2.083 29 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 29 R C 2.439 178.632 176.300 -0.178 0.000 1.137 29 R CA 1.336 57.291 56.100 -0.243 0.000 0.951 29 R CB -0.971 29.023 30.300 -0.509 0.000 0.851 29 R HN 0.542 nan 8.270 nan 0.000 0.434 30 G N 0.942 109.661 108.800 -0.135 0.000 2.459 30 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 30 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 30 G C 1.565 176.405 174.900 -0.099 0.000 1.183 30 G CA 0.687 45.734 45.100 -0.088 0.000 0.776 30 G HN 0.315 nan 8.290 nan 0.000 0.552 31 L N 0.763 121.908 121.223 -0.129 0.000 2.446 31 L HA 0.099 4.439 4.340 -0.000 0.000 0.219 31 L C 2.949 179.711 176.870 -0.180 0.000 1.116 31 L CA 1.404 56.166 54.840 -0.130 0.000 0.844 31 L CB 0.010 42.005 42.059 -0.106 0.000 0.970 31 L HN 0.483 nan 8.230 nan 0.000 0.457 32 T N -5.357 109.037 114.554 -0.266 0.000 3.000 32 T HA 0.263 4.613 4.350 -0.000 0.000 0.248 32 T C 1.530 176.124 174.700 -0.177 0.000 1.034 32 T CA 0.674 62.610 62.100 -0.272 0.000 1.060 32 T CB 0.955 69.541 68.868 -0.470 0.000 0.983 32 T HN 0.317 nan 8.240 nan 0.000 0.482 33 G N 1.080 109.785 108.800 -0.159 0.000 2.213 33 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 33 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 33 G C 0.305 175.134 174.900 -0.117 0.000 0.991 33 G CA 0.129 45.165 45.100 -0.108 0.000 0.629 33 G HN 0.768 nan 8.290 nan 0.000 0.517 34 T N 2.130 116.603 114.554 -0.135 0.000 2.946 34 T HA 0.388 4.738 4.350 -0.000 0.000 0.311 34 T C 0.711 175.286 174.700 -0.209 0.000 1.063 34 T CA 0.507 62.528 62.100 -0.133 0.000 1.139 34 T CB 0.815 69.665 68.868 -0.029 0.000 0.994 34 T HN 0.504 nan 8.240 nan 0.000 0.547 35 Q N 1.237 120.824 119.800 -0.354 0.000 2.421 35 Q HA 0.136 4.476 4.340 -0.000 0.000 0.255 35 Q C 1.057 176.762 176.000 -0.492 0.000 1.013 35 Q CA 0.008 55.490 55.803 -0.535 0.000 0.895 35 Q CB 0.403 28.444 28.738 -1.162 0.000 1.271 35 Q HN 0.640 nan 8.270 nan 0.000 0.460 36 H N 1.009 119.872 119.070 -0.345 0.000 2.319 36 H HA -0.218 4.338 4.556 -0.000 0.000 0.297 36 H C 1.334 176.605 175.328 -0.095 0.000 1.097 36 H CA 2.362 58.321 56.048 -0.149 0.000 1.285 36 H CB -0.245 29.496 29.762 -0.036 0.000 1.368 36 H HN 0.747 nan 8.280 nan 0.000 0.495 37 F N -1.434 118.616 119.950 0.165 0.000 2.494 37 F HA -0.024 4.503 4.527 -0.000 0.000 0.298 37 F C 1.451 177.404 175.800 0.255 0.000 1.106 37 F CA 0.409 58.510 58.000 0.169 0.000 1.452 37 F CB -0.560 38.498 39.000 0.096 0.000 1.085 37 F HN 0.026 nan 8.300 nan 0.000 0.569 38 L N 0.593 121.857 121.223 0.069 0.000 2.591 38 L HA 0.417 4.757 4.340 -0.000 0.000 0.228 38 L C 0.946 177.824 176.870 0.015 0.000 1.133 38 L CA -0.523 54.413 54.840 0.159 0.000 0.880 38 L CB -1.233 40.810 42.059 -0.027 0.000 1.033 38 L HN 0.266 nan 8.230 nan 0.000 0.450 39 A N -0.011 122.799 122.820 -0.016 0.000 2.276 39 A HA 0.569 4.889 4.320 -0.000 0.000 0.316 39 A C -0.193 177.371 177.584 -0.035 0.000 1.229 39 A CA -0.365 51.624 52.037 -0.079 0.000 0.851 39 A CB 0.583 19.512 19.000 -0.119 0.000 1.165 39 A HN 0.247 nan 8.150 nan 0.000 0.513 40 Q N 2.190 121.953 119.800 -0.062 0.000 2.316 40 Q HA 0.627 4.967 4.340 -0.000 0.000 0.264 40 Q C -1.835 174.132 176.000 -0.054 0.000 0.987 40 Q CA -0.526 55.238 55.803 -0.064 0.000 0.852 40 Q CB 1.830 30.500 28.738 -0.113 0.000 1.287 40 Q HN 0.484 nan 8.270 nan 0.000 0.448 41 V N 4.759 124.616 119.914 -0.095 0.000 2.350 41 V HA 0.334 4.454 4.120 -0.000 0.000 0.285 41 V C -0.533 175.396 176.094 -0.275 0.000 1.014 41 V CA -0.847 61.325 62.300 -0.213 0.000 0.831 41 V CB 1.461 33.126 31.823 -0.263 0.000 1.000 41 V HN 0.741 nan 8.190 nan 0.000 0.433 42 N N 4.712 123.214 118.700 -0.331 0.000 2.558 42 N HA 0.367 5.107 4.740 -0.000 0.000 0.242 42 N C -1.032 174.278 175.510 -0.334 0.000 0.979 42 N CA -0.394 52.506 53.050 -0.251 0.000 0.931 42 N CB 0.822 39.198 38.487 -0.185 0.000 1.122 42 N HN 0.381 nan 8.380 nan 0.000 0.508 43 F N 1.852 121.740 119.950 -0.103 0.000 2.506 43 F HA 0.229 4.756 4.527 -0.000 0.000 0.371 43 F C 1.213 176.939 175.800 -0.123 0.000 1.078 43 F CA -0.038 57.891 58.000 -0.117 0.000 1.195 43 F CB 0.476 39.440 39.000 -0.060 0.000 1.099 43 F HN 0.231 nan 8.300 nan 0.000 0.548 44 N N 4.273 122.964 118.700 -0.014 0.000 2.569 44 N HA 0.163 4.903 4.740 -0.000 0.000 0.254 44 N C -0.937 174.633 175.510 0.100 0.000 1.004 44 N CA -0.460 52.590 53.050 -0.001 0.000 0.904 44 N CB 1.169 39.589 38.487 -0.112 0.000 1.165 44 N HN 0.658 nan 8.380 nan 0.000 0.513 45 E N 1.526 121.789 120.200 0.105 0.000 2.277 45 E HA 0.318 4.668 4.350 -0.000 0.000 0.274 45 E C -0.394 176.260 176.600 0.091 0.000 1.022 45 E CA -0.532 55.925 56.400 0.095 0.000 0.853 45 E CB 1.475 31.207 29.700 0.052 0.000 1.086 45 E HN 0.299 nan 8.360 nan 0.000 0.397 46 Q N 1.477 121.326 119.800 0.081 0.000 2.416 46 Q HA 0.349 4.688 4.340 -0.000 0.000 0.281 46 Q C -2.575 173.446 176.000 0.035 0.000 1.067 46 Q CA -2.200 53.642 55.803 0.065 0.000 0.809 46 Q CB 2.016 30.803 28.738 0.082 0.000 1.418 46 Q HN 0.390 nan 8.270 nan 0.000 0.411 47 P HA 0.059 nan 4.420 nan 0.000 0.268 47 P C -0.629 176.665 177.300 -0.010 0.000 1.204 47 P CA 0.113 63.216 63.100 0.006 0.000 0.768 47 P CB 0.409 32.114 31.700 0.008 0.000 0.842 48 A N 2.947 125.751 122.820 -0.027 0.000 2.561 48 A HA 0.374 4.694 4.320 -0.000 0.000 0.234 48 A C 1.527 179.068 177.584 -0.073 0.000 1.055 48 A CA 1.002 53.005 52.037 -0.056 0.000 0.756 48 A CB -1.260 17.703 19.000 -0.062 0.000 0.986 48 A HN 0.887 nan 8.150 nan 0.000 0.505 49 G N 1.325 110.048 108.800 -0.128 0.000 2.238 49 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.217 49 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.217 49 G C 0.656 175.452 174.900 -0.173 0.000 0.996 49 G CA 0.498 45.492 45.100 -0.176 0.000 0.632 49 G HN 0.678 nan 8.290 nan 0.000 0.503 50 N N 0.205 118.866 118.700 -0.065 0.000 2.461 50 N HA 0.247 4.987 4.740 -0.000 0.000 0.188 50 N C 0.445 175.998 175.510 0.072 0.000 1.134 50 N CA 0.703 53.791 53.050 0.063 0.000 0.878 50 N CB 0.519 39.041 38.487 0.059 0.000 0.972 50 N HN 0.381 nan 8.380 nan 0.000 0.456 51 V N 1.213 121.046 119.914 -0.135 0.000 2.435 51 V HA 0.411 4.531 4.120 -0.000 0.000 0.290 51 V C -0.629 175.281 176.094 -0.307 0.000 1.030 51 V CA -0.580 61.640 62.300 -0.133 0.000 0.881 51 V CB 1.094 32.802 31.823 -0.190 0.000 0.983 51 V HN -0.075 nan 8.190 nan 0.000 0.445 52 F N 4.823 124.680 119.950 -0.154 0.000 2.529 52 F HA 0.638 5.165 4.527 -0.000 0.000 0.320 52 F C -0.249 175.460 175.800 -0.152 0.000 1.118 52 F CA -0.644 57.282 58.000 -0.122 0.000 0.915 52 F CB 1.798 40.745 39.000 -0.089 0.000 1.161 52 F HN 0.151 nan 8.300 nan 0.000 0.445 53 L N 2.756 123.996 121.223 0.028 0.000 2.325 53 L HA 0.528 4.867 4.340 -0.000 0.000 0.281 53 L C 0.770 177.684 176.870 0.073 0.000 1.004 53 L CA -0.760 54.084 54.840 0.007 0.000 0.823 53 L CB 1.596 43.645 42.059 -0.017 0.000 1.236 53 L HN 0.952 nan 8.230 nan 0.000 0.415 54 G N 2.019 110.868 108.800 0.083 0.000 2.187 54 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.261 54 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.261 54 G C 0.944 175.891 174.900 0.079 0.000 1.000 54 G CA 0.633 45.779 45.100 0.077 0.000 0.718 54 G HN 1.378 nan 8.290 nan 0.000 0.519 55 G N -3.114 105.754 108.800 0.113 0.000 2.175 55 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.244 55 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.244 55 G C 0.378 175.431 174.900 0.255 0.000 0.982 55 G CA 0.458 45.639 45.100 0.136 0.000 0.641 55 G HN 1.618 nan 8.290 nan 0.000 0.527 56 V N 1.946 121.976 119.914 0.193 0.000 2.432 56 V HA 0.441 4.561 4.120 -0.000 0.000 0.275 56 V C 0.863 176.941 176.094 -0.026 0.000 1.043 56 V CA -0.286 62.083 62.300 0.114 0.000 0.925 56 V CB 1.637 33.484 31.823 0.040 0.000 0.985 56 V HN 0.512 nan 8.190 nan 0.000 0.466 57 Q N 4.139 123.827 119.800 -0.187 0.000 2.337 57 Q HA 0.138 4.478 4.340 -0.000 0.000 0.270 57 Q C -0.352 175.394 176.000 -0.423 0.000 1.002 57 Q CA -0.103 55.251 55.803 -0.749 0.000 0.888 57 Q CB 0.640 29.029 28.738 -0.582 0.000 1.222 57 Q HN 0.652 nan 8.270 nan 0.000 0.400 58 Q N 1.685 121.206 119.800 -0.466 0.000 2.194 58 Q HA 0.493 4.833 4.340 -0.000 0.000 0.245 58 Q C 0.020 175.887 176.000 -0.222 0.000 0.993 58 Q CA -0.240 55.404 55.803 -0.264 0.000 0.930 58 Q CB 1.424 30.023 28.738 -0.232 0.000 1.238 58 Q HN 0.855 nan 8.270 nan 0.000 0.486 59 G N -0.826 107.878 108.800 -0.161 0.000 2.630 59 G HA2 0.376 4.336 3.960 -0.000 0.000 0.223 59 G HA3 0.376 4.336 3.960 -0.000 0.000 0.223 59 G C 0.371 175.190 174.900 -0.135 0.000 1.434 59 G CA -0.062 44.958 45.100 -0.134 0.000 1.057 59 G HN 0.573 nan 8.290 nan 0.000 0.570 60 G N -1.100 107.630 108.800 -0.117 0.000 3.371 60 G HA2 0.265 4.225 3.960 -0.000 0.000 0.248 60 G HA3 0.265 4.225 3.960 -0.000 0.000 0.248 60 G C -0.056 174.770 174.900 -0.124 0.000 1.161 60 G CA 0.015 45.055 45.100 -0.101 0.000 0.796 60 G HN 0.324 nan 8.290 nan 0.000 0.539 61 D N 1.639 121.921 120.400 -0.196 0.000 3.179 61 D HA 0.248 4.888 4.640 -0.000 0.000 0.267 61 D C 0.090 176.200 176.300 -0.317 0.000 1.348 61 D CA 0.104 53.915 54.000 -0.315 0.000 0.897 61 D CB 0.301 40.768 40.800 -0.555 0.000 1.062 61 D HN 0.242 nan 8.370 nan 0.000 0.494 62 T N -1.571 112.906 114.554 -0.129 0.000 2.921 62 T HA 0.680 5.030 4.350 -0.000 0.000 0.297 62 T C -0.378 174.339 174.700 0.029 0.000 1.013 62 T CA -0.806 61.264 62.100 -0.050 0.000 0.990 62 T CB 1.474 70.263 68.868 -0.132 0.000 1.023 62 T HN -0.157 nan 8.240 nan 0.000 0.447 63 I N 2.837 123.476 120.570 0.114 0.000 2.465 63 I HA 0.585 4.755 4.170 -0.000 0.000 0.291 63 I C -0.917 175.374 176.117 0.290 0.000 1.014 63 I CA -1.013 60.399 61.300 0.186 0.000 1.093 63 I CB 1.962 40.076 38.000 0.189 0.000 1.267 63 I HN 0.825 nan 8.210 nan 0.000 0.431 64 F N 6.601 126.631 119.950 0.134 0.000 2.499 64 F HA 0.720 5.247 4.527 -0.000 0.000 0.333 64 F C -1.151 174.797 175.800 0.247 0.000 1.138 64 F CA -0.868 57.227 58.000 0.158 0.000 0.945 64 F CB 1.090 40.126 39.000 0.061 0.000 1.181 64 F HN 0.117 nan 8.300 nan 0.000 0.435 65 V N 6.095 125.979 119.914 -0.049 0.000 2.370 65 V HA 0.194 4.314 4.120 -0.000 0.000 0.283 65 V C -0.524 175.390 176.094 -0.301 0.000 1.023 65 V CA -0.505 61.711 62.300 -0.139 0.000 0.857 65 V CB 1.309 33.193 31.823 0.102 0.000 0.985 65 V HN 0.763 nan 8.190 nan 0.000 0.443 66 H N 3.783 122.591 119.070 -0.437 0.000 2.691 66 H HA 0.537 5.093 4.556 -0.000 0.000 0.281 66 H C 0.422 175.671 175.328 -0.132 0.000 1.121 66 H CA -0.627 55.257 56.048 -0.274 0.000 1.254 66 H CB 0.885 30.486 29.762 -0.269 0.000 1.390 66 H HN 0.826 nan 8.280 nan 0.000 0.491 67 G N 4.298 113.190 108.800 0.153 0.000 2.370 67 G HA2 0.356 4.316 3.960 -0.000 0.000 0.272 67 G HA3 0.356 4.316 3.960 -0.000 0.000 0.272 67 G C -0.869 173.525 174.900 -0.843 0.000 1.208 67 G CA -0.516 44.256 45.100 -0.546 0.000 0.856 67 G HN 0.397 nan 8.290 nan 0.000 0.500 68 L N 3.292 123.851 121.223 -1.106 0.000 2.345 68 L HA 0.470 4.810 4.340 -0.000 0.000 0.274 68 L C -0.240 176.142 176.870 -0.814 0.000 0.999 68 L CA -1.002 53.351 54.840 -0.811 0.000 0.849 68 L CB 0.681 42.401 42.059 -0.565 0.000 1.220 68 L HN 0.766 nan 8.230 nan 0.000 0.422 69 H N 0.943 119.810 119.070 -0.338 0.000 3.043 69 H HA 0.709 5.265 4.556 -0.000 0.000 0.302 69 H C -0.328 174.893 175.328 -0.178 0.000 1.506 69 H CA -1.185 54.696 56.048 -0.278 0.000 1.282 69 H CB 0.744 30.340 29.762 -0.276 0.000 1.914 69 H HN 0.226 nan 8.280 nan 0.000 0.625 70 R N 0.446 120.959 120.500 0.021 0.000 2.490 70 R HA 0.208 4.548 4.340 -0.000 0.000 0.278 70 R C -0.314 175.963 176.300 -0.038 0.000 1.069 70 R CA -0.501 55.576 56.100 -0.038 0.000 1.080 70 R CB 0.689 30.939 30.300 -0.084 0.000 1.030 70 R HN 0.602 nan 8.270 nan 0.000 0.491 71 E N -0.268 119.912 120.200 -0.034 0.000 2.392 71 E HA 0.204 4.554 4.350 -0.000 0.000 0.259 71 E C 0.727 177.294 176.600 -0.055 0.000 1.108 71 E CA 0.558 56.940 56.400 -0.029 0.000 0.916 71 E CB 0.842 30.532 29.700 -0.016 0.000 0.989 71 E HN 0.849 nan 8.360 nan 0.000 0.432 72 G N 1.675 110.445 108.800 -0.049 0.000 2.738 72 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.195 72 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.195 72 G C 0.119 174.987 174.900 -0.052 0.000 1.001 72 G CA -0.609 44.459 45.100 -0.054 0.000 0.759 72 G HN 0.332 nan 8.290 nan 0.000 0.494 73 R N 1.208 121.666 120.500 -0.069 0.000 2.549 73 R HA 0.626 4.966 4.340 -0.000 0.000 0.267 73 R C 0.752 177.028 176.300 -0.040 0.000 1.045 73 R CA 0.239 56.296 56.100 -0.070 0.000 1.115 73 R CB 1.243 31.471 30.300 -0.121 0.000 1.121 73 R HN 0.451 nan 8.270 nan 0.000 0.543 74 S N 0.074 115.755 115.700 -0.032 0.000 2.603 74 S HA 0.172 4.642 4.470 -0.000 0.000 0.268 74 S C 1.178 175.775 174.600 -0.004 0.000 1.317 74 S CA -0.208 57.983 58.200 -0.015 0.000 1.012 74 S CB 1.567 64.759 63.200 -0.014 0.000 0.926 74 S HN 0.698 nan 8.310 nan 0.000 0.539 75 A N 1.062 123.884 122.820 0.005 0.000 1.969 75 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 75 A C 1.762 179.356 177.584 0.016 0.000 1.169 75 A CA 1.813 53.860 52.037 0.017 0.000 0.635 75 A CB -1.302 17.705 19.000 0.011 0.000 0.810 75 A HN 0.995 nan 8.150 nan 0.000 0.445 76 D N -0.455 119.948 120.400 0.005 0.000 2.087 76 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 76 D C 1.776 178.080 176.300 0.006 0.000 0.993 76 D CA 1.544 55.545 54.000 0.003 0.000 0.828 76 D CB -0.217 40.581 40.800 -0.004 0.000 0.968 76 D HN 0.225 nan 8.370 nan 0.000 0.448 77 L N 0.718 121.938 121.223 -0.004 0.000 2.042 77 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 77 L C 2.079 178.961 176.870 0.020 0.000 1.076 77 L CA 1.766 56.598 54.840 -0.012 0.000 0.749 77 L CB -0.373 41.659 42.059 -0.045 0.000 0.893 77 L HN -0.023 nan 8.230 nan 0.000 0.432 78 K N -0.975 119.451 120.400 0.043 0.000 2.097 78 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 78 K C 1.970 178.684 176.600 0.190 0.000 1.049 78 K CA 1.125 57.504 56.287 0.154 0.000 0.933 78 K CB -0.588 32.013 32.500 0.168 0.000 0.717 78 K HN 0.557 nan 8.250 nan 0.000 0.442 79 G N 1.038 109.889 108.800 0.085 0.000 2.408 79 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 79 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 79 G C 1.302 176.227 174.900 0.041 0.000 1.150 79 G CA 0.419 45.543 45.100 0.040 0.000 0.776 79 G HN 0.313 nan 8.290 nan 0.000 0.542 80 Q N -0.398 119.430 119.800 0.047 0.000 2.046 80 Q HA 0.116 4.456 4.340 -0.000 0.000 0.200 80 Q C 2.543 178.587 176.000 0.073 0.000 0.975 80 Q CA 0.568 56.394 55.803 0.038 0.000 0.836 80 Q CB -0.299 28.449 28.738 0.017 0.000 0.896 80 Q HN 0.389 nan 8.270 nan 0.000 0.428 81 L N 0.482 121.782 121.223 0.128 0.000 2.013 81 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 81 L C 2.328 179.376 176.870 0.296 0.000 1.073 81 L CA 1.559 56.532 54.840 0.223 0.000 0.753 81 L CB -0.482 41.766 42.059 0.315 0.000 0.890 81 L HN 0.260 nan 8.230 nan 0.000 0.432 82 A N -0.927 122.029 122.820 0.227 0.000 1.902 82 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 82 A C 2.081 179.668 177.584 0.005 0.000 1.181 82 A CA 1.817 53.832 52.037 -0.037 0.000 0.623 82 A CB -0.554 18.250 19.000 -0.328 0.000 0.818 82 A HN 0.534 nan 8.150 nan 0.000 0.443 83 Q N -0.147 119.663 119.800 0.015 0.000 2.079 83 Q HA -0.095 4.245 4.340 -0.000 0.000 0.200 83 Q C 2.186 178.203 176.000 0.028 0.000 0.974 83 Q CA 1.925 57.734 55.803 0.010 0.000 0.840 83 Q CB -0.333 28.408 28.738 0.005 0.000 0.898 83 Q HN 0.616 nan 8.270 nan 0.000 0.430 84 R N -0.713 119.813 120.500 0.044 0.000 2.115 84 R HA -0.084 4.256 4.340 -0.000 0.000 0.230 84 R C 1.959 178.285 176.300 0.043 0.000 1.111 84 R CA 1.170 57.292 56.100 0.038 0.000 0.976 84 R CB -0.208 30.111 30.300 0.033 0.000 0.870 84 R HN 0.298 nan 8.270 nan 0.000 0.445 85 I N -0.134 120.480 120.570 0.074 0.000 2.286 85 I HA -0.240 3.930 4.170 -0.000 0.000 0.248 85 I C 2.087 178.238 176.117 0.056 0.000 1.115 85 I CA 1.061 62.400 61.300 0.066 0.000 1.392 85 I CB -0.180 37.906 38.000 0.143 0.000 1.065 85 I HN -0.061 nan 8.210 nan 0.000 0.418 86 V N 0.498 120.445 119.914 0.055 0.000 2.270 86 V HA -0.283 3.837 4.120 -0.000 0.000 0.245 86 V C 2.132 178.253 176.094 0.045 0.000 1.043 86 V CA 2.043 64.376 62.300 0.053 0.000 1.014 86 V CB -0.717 31.127 31.823 0.036 0.000 0.645 86 V HN 0.366 nan 8.190 nan 0.000 0.447 87 D N 0.185 120.604 120.400 0.032 0.000 2.092 87 D HA -0.171 4.468 4.640 -0.000 0.000 0.193 87 D C 1.905 178.222 176.300 0.027 0.000 0.994 87 D CA 1.648 55.663 54.000 0.026 0.000 0.828 87 D CB -0.484 40.327 40.800 0.018 0.000 0.963 87 D HN 0.407 nan 8.370 nan 0.000 0.450 88 D N 0.061 120.474 120.400 0.023 0.000 2.144 88 D HA -0.091 4.549 4.640 -0.000 0.000 0.199 88 D C 2.224 178.539 176.300 0.024 0.000 0.984 88 D CA 0.340 54.350 54.000 0.016 0.000 0.834 88 D CB -0.249 40.553 40.800 0.003 0.000 0.955 88 D HN 0.055 nan 8.370 nan 0.000 0.465 89 V N 0.262 120.197 119.914 0.034 0.000 2.548 89 V HA -0.180 3.940 4.120 -0.000 0.000 0.249 89 V C 2.497 178.628 176.094 0.063 0.000 1.055 89 V CA 1.509 63.840 62.300 0.051 0.000 1.065 89 V CB -0.380 31.483 31.823 0.066 0.000 0.681 89 V HN 0.198 nan 8.190 nan 0.000 0.462 90 S N -0.282 115.454 115.700 0.061 0.000 2.359 90 S HA -0.186 4.284 4.470 -0.000 0.000 0.224 90 S C 1.936 176.568 174.600 0.053 0.000 1.035 90 S CA 2.128 60.366 58.200 0.065 0.000 1.018 90 S CB -0.134 63.098 63.200 0.054 0.000 0.876 90 S HN 0.343 nan 8.310 nan 0.000 0.448 91 V N 1.880 121.818 119.914 0.040 0.000 2.255 91 V HA -0.027 4.093 4.120 -0.000 0.000 0.243 91 V C 2.874 178.987 176.094 0.031 0.000 1.038 91 V CA 1.641 63.960 62.300 0.032 0.000 1.008 91 V CB -1.439 30.398 31.823 0.023 0.000 0.645 91 V HN 0.597 nan 8.190 nan 0.000 0.449 92 A N -0.084 122.754 122.820 0.030 0.000 1.958 92 A HA -0.165 4.155 4.320 -0.000 0.000 0.221 92 A C 2.048 179.653 177.584 0.035 0.000 1.178 92 A CA 2.409 54.463 52.037 0.029 0.000 0.642 92 A CB -0.576 18.440 19.000 0.027 0.000 0.816 92 A HN 0.698 nan 8.150 nan 0.000 0.453 93 A N -1.453 121.395 122.820 0.046 0.000 2.430 93 A HA 0.430 4.750 4.320 -0.000 0.000 0.243 93 A C 0.349 177.958 177.584 0.041 0.000 1.254 93 A CA 0.424 52.488 52.037 0.045 0.000 0.914 93 A CB -0.294 18.745 19.000 0.066 0.000 0.998 93 A HN 0.511 nan 8.150 nan 0.000 0.515 94 E N -0.919 119.305 120.200 0.041 0.000 2.197 94 E HA -0.230 4.120 4.350 -0.000 0.000 0.184 94 E C -0.642 175.992 176.600 0.057 0.000 1.439 94 E CA 0.719 57.144 56.400 0.041 0.000 0.688 94 E CB -1.284 28.434 29.700 0.029 0.000 1.090 94 E HN 0.588 nan 8.360 nan 0.000 0.341 95 I N 0.693 121.310 120.570 0.079 0.000 2.534 95 I HA 0.187 4.357 4.170 -0.000 0.000 0.288 95 I C -0.459 175.743 176.117 0.142 0.000 1.077 95 I CA -0.818 60.556 61.300 0.123 0.000 1.051 95 I CB 1.488 39.563 38.000 0.125 0.000 1.234 95 I HN 0.049 nan 8.210 nan 0.000 0.425 96 D N 5.904 126.413 120.400 0.183 0.000 2.455 96 D HA 0.043 4.683 4.640 -0.000 0.000 0.241 96 D C 1.097 177.437 176.300 0.066 0.000 1.138 96 D CA 0.277 54.335 54.000 0.095 0.000 0.877 96 D CB 1.215 42.041 40.800 0.044 0.000 1.187 96 D HN 0.612 nan 8.370 nan 0.000 0.451 97 R N 2.562 123.082 120.500 0.033 0.000 2.140 97 R HA -0.241 4.098 4.340 -0.000 0.000 0.250 97 R C 2.080 178.392 176.300 0.020 0.000 1.150 97 R CA 2.298 58.418 56.100 0.035 0.000 0.966 97 R CB -0.301 30.005 30.300 0.010 0.000 0.869 97 R HN 0.576 nan 8.270 nan 0.000 0.445 98 K N -0.238 120.117 120.400 -0.075 0.000 2.442 98 K HA -0.166 4.154 4.320 -0.000 0.000 0.199 98 K C 0.828 177.391 176.600 -0.061 0.000 1.044 98 K CA 1.578 57.795 56.287 -0.117 0.000 0.941 98 K CB -0.088 32.283 32.500 -0.215 0.000 0.759 98 K HN 0.384 nan 8.250 nan 0.000 0.472 99 H N 0.226 119.392 119.070 0.159 0.000 2.551 99 H HA 0.216 4.772 4.556 -0.000 0.000 0.271 99 H C 0.118 175.611 175.328 0.274 0.000 0.984 99 H CA -0.212 55.947 56.048 0.186 0.000 1.164 99 H CB 0.416 30.240 29.762 0.103 0.000 1.437 99 H HN 0.098 nan 8.280 nan 0.000 0.550 100 I N 0.837 121.629 120.570 0.370 0.000 2.331 100 I HA 0.047 4.217 4.170 -0.000 0.000 0.292 100 I C -0.487 175.922 176.117 0.486 0.000 0.998 100 I CA -0.516 61.004 61.300 0.368 0.000 1.267 100 I CB 0.499 38.627 38.000 0.214 0.000 1.386 100 I HN 0.001 nan 8.210 nan 0.000 0.476 101 W N 5.558 126.948 121.300 0.150 0.000 2.600 101 W HA 0.608 5.268 4.660 -0.000 0.000 0.325 101 W C -0.706 175.966 176.519 0.256 0.000 1.034 101 W CA -0.759 56.683 57.345 0.163 0.000 1.226 101 W CB 1.758 31.263 29.460 0.075 0.000 1.379 101 W HN 0.033 nan 8.180 nan 0.000 0.466 102 V N 4.410 124.542 119.914 0.364 0.000 2.577 102 V HA 0.486 4.606 4.120 -0.000 0.000 0.303 102 V C -0.912 175.466 176.094 0.472 0.000 1.042 102 V CA -1.261 61.218 62.300 0.299 0.000 0.872 102 V CB 1.477 33.353 31.823 0.088 0.000 0.998 102 V HN 0.463 nan 8.190 nan 0.000 0.423 103 Y N 3.374 123.801 120.300 0.213 0.000 2.462 103 Y HA 0.610 5.160 4.550 -0.000 0.000 0.346 103 Y C -0.541 175.598 175.900 0.399 0.000 0.976 103 Y CA -0.984 57.243 58.100 0.211 0.000 1.044 103 Y CB 2.694 41.326 38.460 0.287 0.000 1.230 103 Y HN 0.480 nan 8.280 nan 0.000 0.455 104 F N 1.299 121.443 119.950 0.323 0.000 2.467 104 F HA 0.582 5.109 4.527 -0.000 0.000 0.336 104 F C 0.415 176.334 175.800 0.198 0.000 1.123 104 F CA -0.989 57.164 58.000 0.255 0.000 0.964 104 F CB 2.125 41.326 39.000 0.335 0.000 1.136 104 F HN 0.559 nan 8.300 nan 0.000 0.447 105 G N 2.808 111.776 108.800 0.279 0.000 2.452 105 G HA2 0.608 4.568 3.960 -0.000 0.000 0.324 105 G HA3 0.608 4.568 3.960 -0.000 0.000 0.324 105 G C -1.564 173.383 174.900 0.077 0.000 1.214 105 G CA -0.455 44.752 45.100 0.179 0.000 0.947 105 G HN 0.626 nan 8.290 nan 0.000 0.478 106 E N 0.326 120.579 120.200 0.087 0.000 2.277 106 E HA 0.675 5.025 4.350 -0.000 0.000 0.266 106 E C -0.661 175.952 176.600 0.020 0.000 0.901 106 E CA -0.581 55.855 56.400 0.061 0.000 0.782 106 E CB 2.552 32.296 29.700 0.074 0.000 1.228 106 E HN 0.414 nan 8.360 nan 0.000 0.424 107 M N 1.267 120.867 119.600 -0.001 0.000 2.520 107 M HA 0.382 4.862 4.480 -0.000 0.000 0.283 107 M C -2.717 173.577 176.300 -0.011 0.000 1.237 107 M CA -2.099 53.197 55.300 -0.006 0.000 0.885 107 M CB 2.452 35.040 32.600 -0.020 0.000 1.727 107 M HN 0.157 nan 8.290 nan 0.000 0.468 108 P HA 0.147 nan 4.420 nan 0.000 0.271 108 P C -0.165 177.130 177.300 -0.007 0.000 1.216 108 P CA 0.043 63.137 63.100 -0.009 0.000 0.771 108 P CB 0.727 32.427 31.700 -0.001 0.000 0.864 109 A N 3.492 126.295 122.820 -0.028 0.000 2.131 109 A HA -0.231 4.089 4.320 -0.000 0.000 0.220 109 A C 1.582 179.195 177.584 0.049 0.000 1.158 109 A CA 1.559 53.580 52.037 -0.027 0.000 0.665 109 A CB -0.905 18.042 19.000 -0.088 0.000 0.795 109 A HN 0.596 nan 8.150 nan 0.000 0.460 110 Q N -0.416 119.405 119.800 0.035 0.000 2.482 110 Q HA -0.023 4.317 4.340 -0.000 0.000 0.209 110 Q C 0.898 176.986 176.000 0.146 0.000 0.961 110 Q CA 1.049 56.872 55.803 0.032 0.000 0.945 110 Q CB 0.058 28.758 28.738 -0.063 0.000 1.012 110 Q HN 0.971 nan 8.270 nan 0.000 0.515 111 Q N -0.922 118.986 119.800 0.180 0.000 2.088 111 Q HA 0.352 4.692 4.340 -0.000 0.000 0.270 111 Q C -0.579 175.502 176.000 0.134 0.000 0.854 111 Q CA -0.108 55.819 55.803 0.207 0.000 1.104 111 Q CB 0.526 29.325 28.738 0.101 0.000 1.251 111 Q HN 0.151 nan 8.270 nan 0.000 0.436 112 M N 1.596 121.283 119.600 0.144 0.000 2.204 112 M HA 0.490 4.970 4.480 -0.000 0.000 0.293 112 M C -1.447 174.823 176.300 -0.050 0.000 0.994 112 M CA -0.810 54.495 55.300 0.008 0.000 0.925 112 M CB 2.803 35.387 32.600 -0.027 0.000 1.577 112 M HN -0.036 nan 8.290 nan 0.000 0.439 113 V N 2.958 122.776 119.914 -0.160 0.000 2.495 113 V HA 0.528 4.648 4.120 -0.000 0.000 0.298 113 V C -0.543 175.479 176.094 -0.120 0.000 1.031 113 V CA -0.558 61.603 62.300 -0.232 0.000 0.871 113 V CB 2.188 33.765 31.823 -0.410 0.000 0.988 113 V HN 0.800 nan 8.190 nan 0.000 0.432 114 E N 3.000 123.188 120.200 -0.020 0.000 2.292 114 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 114 E C -1.317 175.397 176.600 0.191 0.000 0.881 114 E CA -0.909 55.487 56.400 -0.007 0.000 0.754 114 E CB 1.964 31.674 29.700 0.016 0.000 1.201 114 E HN 0.619 nan 8.360 nan 0.000 0.425 115 Y N 1.186 121.571 120.300 0.142 0.000 3.389 115 Y HA -0.282 4.268 4.550 -0.000 0.000 0.213 115 Y C 1.205 177.172 175.900 0.113 0.000 1.272 115 Y CA 1.316 59.525 58.100 0.182 0.000 1.444 115 Y CB -1.972 36.654 38.460 0.278 0.000 1.445 115 Y HN 1.038 nan 8.280 nan 0.000 0.583 116 G N -0.473 108.404 108.800 0.128 0.000 2.220 116 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.269 116 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.269 116 G C 0.392 175.305 174.900 0.022 0.000 0.977 116 G CA 0.674 45.803 45.100 0.047 0.000 0.634 116 G HN 0.794 nan 8.290 nan 0.000 0.539 117 R N -1.163 119.402 120.500 0.107 0.000 2.854 117 R HA 0.722 5.062 4.340 -0.000 0.000 0.271 117 R C -0.493 175.892 176.300 0.141 0.000 0.994 117 R CA -1.265 54.919 56.100 0.139 0.000 0.945 117 R CB 0.950 31.422 30.300 0.286 0.000 1.194 117 R HN 0.007 nan 8.270 nan 0.000 0.476 118 F N 1.279 121.379 119.950 0.249 0.000 2.578 118 F HA 0.077 4.604 4.527 -0.000 0.000 0.376 118 F C 0.694 176.587 175.800 0.155 0.000 1.085 118 F CA -0.276 57.828 58.000 0.173 0.000 1.260 118 F CB 0.321 39.398 39.000 0.128 0.000 1.095 118 F HN 0.229 nan 8.300 nan 0.000 0.573 119 L N 6.209 127.491 121.223 0.098 0.000 2.452 119 L HA 0.256 4.596 4.340 -0.000 0.000 0.267 119 L C -1.807 174.858 176.870 -0.342 0.000 1.188 119 L CA -1.712 52.939 54.840 -0.314 0.000 0.821 119 L CB -0.215 41.695 42.059 -0.248 0.000 1.102 119 L HN 0.372 nan 8.230 nan 0.000 0.470 120 P HA 0.122 nan 4.420 nan 0.000 0.278 120 P C -1.295 175.842 177.300 -0.273 0.000 1.258 120 P CA -0.787 62.100 63.100 -0.356 0.000 0.811 120 P CB 0.610 32.093 31.700 -0.362 0.000 1.063 121 Q N 1.357 121.024 119.800 -0.221 0.000 2.349 121 Q HA 0.073 4.413 4.340 -0.000 0.000 0.287 121 Q C -1.711 173.928 176.000 -0.601 0.000 1.044 121 Q CA -1.199 54.400 55.803 -0.340 0.000 0.918 121 Q CB -0.826 27.744 28.738 -0.280 0.000 1.242 121 Q HN 0.397 nan 8.270 nan 0.000 0.405 122 P HA -0.212 nan 4.420 nan 0.000 0.248 122 P C 0.677 177.775 177.300 -0.337 0.000 1.127 122 P CA 1.653 64.545 63.100 -0.347 0.000 0.801 122 P CB -0.302 31.271 31.700 -0.212 0.000 0.732 123 G N 3.173 111.872 108.800 -0.170 0.000 2.212 123 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.266 123 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.266 123 G C 0.398 175.417 174.900 0.197 0.000 0.978 123 G CA 0.252 45.360 45.100 0.013 0.000 0.632 123 G HN 0.785 nan 8.290 nan 0.000 0.537 124 H N 0.199 119.276 119.070 0.012 0.000 2.704 124 H HA 0.435 4.991 4.556 -0.000 0.000 0.315 124 H C 1.711 177.117 175.328 0.130 0.000 1.117 124 H CA 0.092 56.178 56.048 0.063 0.000 1.129 124 H CB 0.352 30.149 29.762 0.058 0.000 1.439 124 H HN 0.429 nan 8.280 nan 0.000 0.528 125 E N 1.150 121.475 120.200 0.208 0.000 2.110 125 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 125 E C 2.513 179.386 176.600 0.455 0.000 0.988 125 E CA 1.084 57.659 56.400 0.293 0.000 0.804 125 E CB -0.140 29.655 29.700 0.159 0.000 0.745 125 E HN 0.653 nan 8.360 nan 0.000 0.458 126 G N 0.981 109.971 108.800 0.316 0.000 2.586 126 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.218 126 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.218 126 G C 1.458 176.549 174.900 0.318 0.000 1.216 126 G CA 1.148 46.432 45.100 0.306 0.000 0.786 126 G HN 0.308 nan 8.290 nan 0.000 0.583 127 E N -0.571 119.789 120.200 0.266 0.000 2.038 127 E HA -0.214 4.136 4.350 -0.000 0.000 0.195 127 E C 2.155 178.911 176.600 0.260 0.000 1.000 127 E CA 1.450 57.980 56.400 0.217 0.000 0.803 127 E CB -0.347 29.468 29.700 0.191 0.000 0.750 127 E HN 0.601 nan 8.360 nan 0.000 0.448 128 W N 0.496 121.895 121.300 0.164 0.000 2.318 128 W HA -0.277 4.383 4.660 0.000 0.000 0.313 128 W C 2.028 178.672 176.519 0.209 0.000 1.221 128 W CA 2.085 59.533 57.345 0.171 0.000 1.266 128 W CB -0.697 28.874 29.460 0.185 0.000 1.150 128 W HN 0.172 nan 8.180 nan 0.000 0.496 129 F N 2.364 122.428 119.950 0.191 0.000 2.084 129 F HA -0.170 4.356 4.527 -0.000 0.000 0.296 129 F C 2.256 177.990 175.800 -0.111 0.000 1.111 129 F CA 2.561 60.538 58.000 -0.038 0.000 1.224 129 F CB -0.994 38.163 39.000 0.263 0.000 0.991 129 F HN 0.097 nan 8.300 nan 0.000 0.471 130 D N -0.326 120.000 120.400 -0.122 0.000 2.149 130 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 130 D C 0.797 176.948 176.300 -0.248 0.000 0.972 130 D CA 1.110 54.952 54.000 -0.263 0.000 0.835 130 D CB -1.508 39.264 40.800 -0.047 0.000 0.966 130 D HN 0.469 nan 8.370 nan 0.000 0.476 131 N N 0.275 118.877 118.700 -0.163 0.000 3.091 131 N HA 0.142 4.882 4.740 -0.000 0.000 0.301 131 N C -0.550 174.830 175.510 -0.217 0.000 1.325 131 N CA -0.196 52.766 53.050 -0.147 0.000 1.143 131 N CB -0.133 38.314 38.487 -0.067 0.000 1.450 131 N HN 0.263 nan 8.380 nan 0.000 0.542 132 L N -0.889 120.143 121.223 -0.319 0.000 2.286 132 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 132 L C 0.536 177.240 176.870 -0.276 0.000 1.012 132 L CA -1.365 53.261 54.840 -0.358 0.000 0.818 132 L CB 1.762 43.495 42.059 -0.543 0.000 1.337 132 L HN 0.284 nan 8.230 nan 0.000 0.438 133 S N -0.256 115.308 115.700 -0.226 0.000 2.573 133 S HA -0.045 4.425 4.470 -0.000 0.000 0.277 133 S C 1.145 175.627 174.600 -0.196 0.000 1.346 133 S CA 0.394 58.492 58.200 -0.170 0.000 1.034 133 S CB 1.171 64.293 63.200 -0.130 0.000 0.879 133 S HN 0.661 nan 8.310 nan 0.000 0.528 134 S N 1.732 117.342 115.700 -0.151 0.000 2.371 134 S HA -0.055 4.415 4.470 -0.000 0.000 0.224 134 S C 1.101 175.628 174.600 -0.122 0.000 1.029 134 S CA 1.398 59.511 58.200 -0.145 0.000 0.978 134 S CB -0.663 62.475 63.200 -0.104 0.000 0.833 134 S HN 0.825 nan 8.310 nan 0.000 0.466 135 D N 1.136 121.479 120.400 -0.095 0.000 2.312 135 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 135 D C 1.868 178.131 176.300 -0.062 0.000 0.964 135 D CA 0.639 54.600 54.000 -0.066 0.000 0.877 135 D CB -0.189 40.575 40.800 -0.060 0.000 0.924 135 D HN 0.562 nan 8.370 nan 0.000 0.515 136 E N 0.147 120.284 120.200 -0.106 0.000 2.072 136 E HA -0.015 4.335 4.350 -0.000 0.000 0.190 136 E C 2.050 178.564 176.600 -0.144 0.000 0.982 136 E CA 0.407 56.742 56.400 -0.108 0.000 0.803 136 E CB 0.196 29.806 29.700 -0.150 0.000 0.755 136 E HN 0.155 nan 8.360 nan 0.000 0.453 137 R N 0.242 120.607 120.500 -0.225 0.000 2.092 137 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 137 R C 2.314 178.533 176.300 -0.136 0.000 1.119 137 R CA 0.934 56.884 56.100 -0.250 0.000 0.970 137 R CB -0.174 29.863 30.300 -0.438 0.000 0.864 137 R HN 0.079 nan 8.270 nan 0.000 0.440 138 A N 0.833 123.596 122.820 -0.095 0.000 1.877 138 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 138 A C 1.961 179.516 177.584 -0.049 0.000 1.186 138 A CA 1.196 53.202 52.037 -0.052 0.000 0.620 138 A CB -0.703 18.285 19.000 -0.021 0.000 0.822 138 A HN 0.382 nan 8.150 nan 0.000 0.443 139 F N 0.217 120.064 119.950 -0.172 0.000 2.075 139 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 139 F C 2.431 178.071 175.800 -0.267 0.000 1.113 139 F CA 2.234 60.133 58.000 -0.168 0.000 1.218 139 F CB -0.214 38.699 39.000 -0.144 0.000 0.984 139 F HN 0.155 nan 8.300 nan 0.000 0.472 140 M N 0.132 119.407 119.600 -0.541 0.000 2.106 140 M HA -0.268 4.212 4.480 -0.000 0.000 0.259 140 M C 1.895 177.711 176.300 -0.806 0.000 1.068 140 M CA 1.992 56.717 55.300 -0.960 0.000 1.100 140 M CB -0.676 31.204 32.600 -1.200 0.000 1.351 140 M HN 0.207 nan 8.290 nan 0.000 0.404 141 E N -0.532 119.310 120.200 -0.598 0.000 2.333 141 E HA -0.123 4.227 4.350 -0.000 0.000 0.198 141 E C 1.761 178.270 176.600 -0.153 0.000 1.007 141 E CA 1.089 57.312 56.400 -0.295 0.000 0.845 141 E CB -0.203 29.420 29.700 -0.128 0.000 0.766 141 E HN 0.474 nan 8.360 nan 0.000 0.507 142 T N 1.091 115.509 114.554 -0.227 0.000 2.881 142 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 142 T C 0.584 175.219 174.700 -0.107 0.000 1.068 142 T CA 0.905 62.906 62.100 -0.165 0.000 1.131 142 T CB -0.223 68.495 68.868 -0.251 0.000 0.871 142 T HN 0.195 nan 8.240 nan 0.000 0.479 143 N N 1.502 120.145 118.700 -0.096 0.000 3.234 143 N HA 0.391 5.131 4.740 -0.000 0.000 0.272 143 N C -0.962 174.633 175.510 0.142 0.000 1.254 143 N CA -0.393 52.678 53.050 0.035 0.000 1.087 143 N CB 1.143 39.677 38.487 0.079 0.000 1.356 143 N HN 0.140 nan 8.380 nan 0.000 0.511 144 V N -1.306 118.659 119.914 0.086 0.000 2.808 144 V HA 0.612 4.732 4.120 -0.000 0.000 0.308 144 V C -1.572 174.513 176.094 -0.015 0.000 1.099 144 V CA -0.589 61.744 62.300 0.055 0.000 0.920 144 V CB 2.516 34.363 31.823 0.040 0.000 1.014 144 V HN 0.179 nan 8.190 nan 0.000 0.425 145 D N 0.000 120.361 120.400 -0.065 0.000 6.856 145 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 145 D CA 0.000 53.980 54.000 -0.034 0.000 0.868 145 D CB 0.000 40.850 40.800 0.083 0.000 0.688 145 D HN 0.000 nan 8.370 nan 0.000 0.683