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 1rb0_1_A DATA FIRST_RESID 1 DATA SEQUENCE TVAYIAIGSN LASPLEQVNA ALKALGDIPE SHILTVSSFY RTPPLGPQDQ DATA SEQUENCE PDYLNAAVAL ETSLAPEELL NHTQRIELQQ GRVRKAERWG PRTLDLDIML DATA SEQUENCE FGNEVINTER LTVPHYDMKN RGFMLWPLFE IAPELVFPDG EMLRQILHTR DATA SEQUENCE AFDKLNKW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.449 174.700 -0.418 0.000 1.109 1 T CA 0.000 61.908 62.100 -0.320 0.000 1.349 1 T CB 0.000 68.563 68.868 -0.508 0.000 0.612 2 V N 2.207 121.871 119.914 -0.416 0.000 2.383 2 V HA 0.763 4.849 4.120 -0.056 0.000 0.275 2 V C 0.421 176.153 176.094 -0.604 0.000 1.036 2 V CA -0.489 61.519 62.300 -0.488 0.000 0.889 2 V CB 1.061 32.624 31.823 -0.433 0.000 0.985 2 V HN 1.126 nan 8.190 nan 0.000 0.459 3 A N 4.976 127.442 122.820 -0.589 0.000 2.324 3 A HA 0.818 5.104 4.320 -0.056 0.000 0.330 3 A C -1.282 176.026 177.584 -0.460 0.000 1.165 3 A CA -0.433 51.362 52.037 -0.403 0.000 0.813 3 A CB 0.645 19.544 19.000 -0.168 0.000 1.197 3 A HN 0.709 nan 8.150 nan 0.000 0.484 4 Y N 1.286 121.571 120.300 -0.025 0.000 2.331 4 Y HA 0.564 5.079 4.550 -0.057 0.000 0.338 4 Y C 0.008 175.933 175.900 0.042 0.000 0.976 4 Y CA -0.203 57.894 58.100 -0.006 0.000 1.137 4 Y CB 1.502 39.943 38.460 -0.031 0.000 1.172 4 Y HN 0.469 nan 8.280 nan 0.000 0.478 5 I N 3.186 123.855 120.570 0.166 0.000 2.433 5 I HA 0.610 4.746 4.170 -0.056 0.000 0.292 5 I C -0.296 175.901 176.117 0.132 0.000 1.001 5 I CA -0.974 60.407 61.300 0.135 0.000 1.119 5 I CB 1.693 39.751 38.000 0.097 0.000 1.289 5 I HN 0.665 nan 8.210 nan 0.000 0.438 6 A N 7.503 130.387 122.820 0.107 0.000 2.327 6 A HA 0.777 5.064 4.320 -0.056 0.000 0.283 6 A C -0.497 177.139 177.584 0.087 0.000 1.127 6 A CA -0.300 51.793 52.037 0.093 0.000 0.810 6 A CB 0.381 19.406 19.000 0.042 0.000 1.066 6 A HN 0.669 nan 8.150 nan 0.000 0.492 7 I N 1.660 122.284 120.570 0.088 0.000 2.433 7 I HA 0.562 4.699 4.170 -0.056 0.000 0.292 7 I C 0.611 176.761 176.117 0.055 0.000 1.001 7 I CA -0.308 61.021 61.300 0.048 0.000 1.119 7 I CB 2.301 40.298 38.000 -0.005 0.000 1.289 7 I HN 0.709 nan 8.210 nan 0.000 0.438 8 G N 2.929 111.768 108.800 0.064 0.000 2.617 8 G HA2 0.565 4.491 3.960 -0.056 0.000 0.306 8 G HA3 0.565 4.491 3.960 -0.056 0.000 0.306 8 G C -1.467 173.506 174.900 0.122 0.000 1.360 8 G CA -0.408 44.774 45.100 0.136 0.000 0.983 8 G HN 0.474 nan 8.290 nan 0.000 0.496 9 S N 0.120 115.854 115.700 0.057 0.000 2.557 9 S HA 0.427 4.864 4.470 -0.056 0.000 0.291 9 S C 0.189 174.564 174.600 -0.374 0.000 1.116 9 S CA -0.807 57.310 58.200 -0.137 0.000 0.992 9 S CB 1.146 64.202 63.200 -0.239 0.000 1.028 9 S HN 0.700 nan 8.310 nan 0.000 0.484 10 N N 4.315 122.672 118.700 -0.572 0.000 2.238 10 N HA 0.245 4.951 4.740 -0.056 0.000 0.222 10 N C -0.170 175.129 175.510 -0.350 0.000 1.133 10 N CA -0.344 52.219 53.050 -0.813 0.000 0.854 10 N CB -0.168 37.638 38.487 -1.135 0.000 1.041 10 N HN 0.469 nan 8.380 nan 0.000 0.510 11 L N 0.122 121.200 121.223 -0.242 0.000 2.461 11 L HA 0.249 4.556 4.340 -0.056 0.000 0.272 11 L C 1.559 178.395 176.870 -0.056 0.000 1.197 11 L CA -0.401 54.360 54.840 -0.132 0.000 0.836 11 L CB 0.584 42.571 42.059 -0.120 0.000 1.105 11 L HN 0.226 nan 8.230 nan 0.000 0.477 12 A N 1.678 124.496 122.820 -0.004 0.000 1.933 12 A HA -0.126 4.161 4.320 -0.056 0.000 0.218 12 A C 1.393 179.064 177.584 0.144 0.000 1.175 12 A CA 1.642 53.723 52.037 0.073 0.000 0.628 12 A CB -0.136 18.890 19.000 0.045 0.000 0.814 12 A HN 0.569 nan 8.150 nan 0.000 0.444 13 S N -0.280 115.462 115.700 0.069 0.000 2.252 13 S HA 0.449 4.886 4.470 -0.056 0.000 0.187 13 S C -2.049 172.532 174.600 -0.032 0.000 1.587 13 S CA -1.095 57.157 58.200 0.086 0.000 1.215 13 S CB 1.034 64.277 63.200 0.071 0.000 1.085 13 S HN 0.306 nan 8.310 nan 0.000 0.466 14 P HA 0.132 nan 4.420 nan 0.000 0.255 14 P C 1.333 178.436 177.300 -0.328 0.000 1.248 14 P CA -0.005 62.916 63.100 -0.299 0.000 0.807 14 P CB 0.202 31.579 31.700 -0.538 0.000 1.150 15 L N 0.084 121.154 121.223 -0.255 0.000 2.083 15 L HA -0.148 4.159 4.340 -0.056 0.000 0.209 15 L C 2.525 179.322 176.870 -0.121 0.000 1.083 15 L CA 1.609 56.324 54.840 -0.209 0.000 0.752 15 L CB -0.722 41.324 42.059 -0.021 0.000 0.899 15 L HN 0.012 nan 8.230 nan 0.000 0.433 16 E N -0.531 119.624 120.200 -0.075 0.000 2.107 16 E HA -0.265 4.052 4.350 -0.056 0.000 0.191 16 E C 2.137 178.697 176.600 -0.066 0.000 0.982 16 E CA 0.851 57.226 56.400 -0.042 0.000 0.809 16 E CB -0.021 29.667 29.700 -0.021 0.000 0.756 16 E HN 0.454 nan 8.360 nan 0.000 0.459 17 Q N 0.781 120.521 119.800 -0.099 0.000 2.084 17 Q HA -0.157 4.149 4.340 -0.056 0.000 0.202 17 Q C 2.228 178.152 176.000 -0.127 0.000 0.978 17 Q CA 1.289 57.032 55.803 -0.101 0.000 0.844 17 Q CB 0.156 28.825 28.738 -0.115 0.000 0.898 17 Q HN 0.131 nan 8.270 nan 0.000 0.426 18 V N 2.032 121.816 119.914 -0.217 0.000 2.407 18 V HA -0.262 3.824 4.120 -0.056 0.000 0.248 18 V C 2.350 178.353 176.094 -0.153 0.000 1.055 18 V CA 1.948 64.080 62.300 -0.279 0.000 1.049 18 V CB -0.895 30.566 31.823 -0.603 0.000 0.662 18 V HN 0.554 nan 8.190 nan 0.000 0.455 19 N N 0.720 119.367 118.700 -0.088 0.000 2.142 19 N HA -0.172 4.535 4.740 -0.056 0.000 0.186 19 N C 1.879 177.390 175.510 0.002 0.000 1.023 19 N CA 1.642 54.698 53.050 0.010 0.000 0.852 19 N CB 0.009 38.520 38.487 0.041 0.000 0.998 19 N HN 0.440 nan 8.380 nan 0.000 0.424 20 A N 0.923 123.731 122.820 -0.019 0.000 1.933 20 A HA 0.033 4.320 4.320 -0.056 0.000 0.218 20 A C 2.417 179.998 177.584 -0.006 0.000 1.175 20 A CA 1.760 53.792 52.037 -0.009 0.000 0.628 20 A CB -0.839 18.152 19.000 -0.016 0.000 0.814 20 A HN 0.500 nan 8.150 nan 0.000 0.444 21 A N -0.297 122.510 122.820 -0.023 0.000 1.898 21 A HA 0.010 4.297 4.320 -0.056 0.000 0.216 21 A C 2.151 179.740 177.584 0.008 0.000 1.181 21 A CA 1.384 53.414 52.037 -0.010 0.000 0.620 21 A CB -0.567 18.414 19.000 -0.032 0.000 0.819 21 A HN 0.461 nan 8.150 nan 0.000 0.442 22 L N -0.453 120.777 121.223 0.012 0.000 2.046 22 L HA -0.198 4.108 4.340 -0.056 0.000 0.208 22 L C 2.702 179.594 176.870 0.037 0.000 1.077 22 L CA 1.669 56.533 54.840 0.041 0.000 0.747 22 L CB -0.427 41.680 42.059 0.080 0.000 0.896 22 L HN 0.351 nan 8.230 nan 0.000 0.432 23 K N 0.861 121.279 120.400 0.031 0.000 2.026 23 K HA -0.193 4.093 4.320 -0.056 0.000 0.208 23 K C 2.071 178.684 176.600 0.022 0.000 1.048 23 K CA 1.815 58.117 56.287 0.026 0.000 0.929 23 K CB -0.237 32.276 32.500 0.022 0.000 0.713 23 K HN 0.258 nan 8.250 nan 0.000 0.439 24 A N 1.714 124.547 122.820 0.021 0.000 1.908 24 A HA -0.145 4.142 4.320 -0.056 0.000 0.218 24 A C 2.465 180.062 177.584 0.020 0.000 1.181 24 A CA 1.547 53.598 52.037 0.024 0.000 0.627 24 A CB -0.667 18.351 19.000 0.030 0.000 0.818 24 A HN 0.354 nan 8.150 nan 0.000 0.445 25 L N -0.776 120.461 121.223 0.023 0.000 2.079 25 L HA -0.162 4.145 4.340 -0.056 0.000 0.210 25 L C 2.741 179.612 176.870 0.000 0.000 1.081 25 L CA 1.124 55.973 54.840 0.015 0.000 0.752 25 L CB -0.718 41.355 42.059 0.024 0.000 0.896 25 L HN 0.515 nan 8.230 nan 0.000 0.433 26 G N -1.098 107.711 108.800 0.014 0.000 2.509 26 G HA2 -0.197 3.730 3.960 -0.056 0.000 0.218 26 G HA3 -0.197 3.730 3.960 -0.056 0.000 0.218 26 G C 0.959 175.864 174.900 0.009 0.000 1.124 26 G CA 0.528 45.641 45.100 0.022 0.000 0.776 26 G HN 0.301 nan 8.290 nan 0.000 0.547 27 D N -0.001 120.396 120.400 -0.005 0.000 2.350 27 D HA 0.136 4.743 4.640 -0.056 0.000 0.213 27 D C 1.079 177.342 176.300 -0.061 0.000 1.031 27 D CA -0.298 53.693 54.000 -0.015 0.000 0.861 27 D CB 0.355 41.155 40.800 -0.000 0.000 0.926 27 D HN 0.267 nan 8.370 nan 0.000 0.520 28 I N 3.232 123.739 120.570 -0.105 0.000 2.683 28 I HA -0.000 4.136 4.170 -0.056 0.000 0.286 28 I C -1.830 174.149 176.117 -0.230 0.000 1.175 28 I CA -1.371 59.758 61.300 -0.285 0.000 1.429 28 I CB 0.353 38.170 38.000 -0.304 0.000 1.371 28 I HN -0.226 nan 8.210 nan 0.000 0.569 29 P HA -0.043 nan 4.420 nan 0.000 0.268 29 P C -0.136 177.112 177.300 -0.086 0.000 1.208 29 P CA 0.125 63.153 63.100 -0.121 0.000 0.777 29 P CB 0.346 32.003 31.700 -0.071 0.000 0.875 30 E N -1.875 118.311 120.200 -0.023 0.000 3.170 30 E HA -0.156 4.161 4.350 -0.056 0.000 0.284 30 E C -0.495 176.108 176.600 0.006 0.000 0.967 30 E CA 0.763 57.166 56.400 0.005 0.000 0.919 30 E CB -1.700 28.009 29.700 0.015 0.000 1.469 30 E HN 0.456 nan 8.360 nan 0.000 0.444 31 S N -0.366 115.335 115.700 0.001 0.000 2.588 31 S HA 0.622 5.059 4.470 -0.056 0.000 0.275 31 S C -0.731 173.907 174.600 0.063 0.000 1.130 31 S CA -0.875 57.310 58.200 -0.025 0.000 0.855 31 S CB 2.065 65.221 63.200 -0.072 0.000 1.116 31 S HN 0.376 nan 8.310 nan 0.000 0.472 32 H N -0.573 118.463 119.070 -0.057 0.000 3.064 32 H HA 0.479 5.001 4.556 -0.056 0.000 0.352 32 H C -1.664 173.633 175.328 -0.052 0.000 1.260 32 H CA -0.893 55.127 56.048 -0.048 0.000 1.160 32 H CB 0.322 30.060 29.762 -0.040 0.000 1.879 32 H HN 0.519 nan 8.280 nan 0.000 0.544 33 I N 2.915 123.509 120.570 0.042 0.000 2.556 33 I HA -0.075 4.061 4.170 -0.056 0.000 0.284 33 I C 1.350 177.487 176.117 0.033 0.000 1.114 33 I CA -0.109 61.184 61.300 -0.011 0.000 1.418 33 I CB 0.850 38.871 38.000 0.035 0.000 1.394 33 I HN 0.482 nan 8.210 nan 0.000 0.552 34 L N 4.063 125.245 121.223 -0.067 0.000 2.221 34 L HA 0.148 4.454 4.340 -0.056 0.000 0.202 34 L C 0.926 177.806 176.870 0.015 0.000 1.074 34 L CA 0.861 55.687 54.840 -0.023 0.000 0.795 34 L CB -0.010 41.986 42.059 -0.104 0.000 0.960 34 L HN 0.641 nan 8.230 nan 0.000 0.458 35 T N -0.966 113.594 114.554 0.010 0.000 2.886 35 T HA 0.515 4.832 4.350 -0.056 0.000 0.330 35 T C -1.651 173.089 174.700 0.066 0.000 1.488 35 T CA -0.393 61.731 62.100 0.041 0.000 1.054 35 T CB 1.738 70.638 68.868 0.053 0.000 1.348 35 T HN -0.271 nan 8.240 nan 0.000 0.489 36 V N 3.895 123.853 119.914 0.074 0.000 2.531 36 V HA 0.612 4.698 4.120 -0.056 0.000 0.301 36 V C 0.620 176.782 176.094 0.114 0.000 1.034 36 V CA -0.848 61.520 62.300 0.115 0.000 0.865 36 V CB 1.800 33.697 31.823 0.124 0.000 0.995 36 V HN 1.097 nan 8.190 nan 0.000 0.424 37 S N 3.770 119.581 115.700 0.185 0.000 2.596 37 S HA 0.352 4.789 4.470 -0.056 0.000 0.260 37 S C 0.460 175.134 174.600 0.124 0.000 1.336 37 S CA -0.445 57.878 58.200 0.205 0.000 0.993 37 S CB 0.754 64.169 63.200 0.358 0.000 0.923 37 S HN 0.677 nan 8.310 nan 0.000 0.567 38 S N 0.765 116.482 115.700 0.028 0.000 2.580 38 S HA 0.305 4.741 4.470 -0.056 0.000 0.266 38 S C -0.375 174.131 174.600 -0.158 0.000 1.354 38 S CA -0.142 57.899 58.200 -0.265 0.000 1.008 38 S CB -0.341 62.556 63.200 -0.504 0.000 0.898 38 S HN 0.495 nan 8.310 nan 0.000 0.555 39 F N 1.342 121.113 119.950 -0.299 0.000 2.404 39 F HA 0.445 4.931 4.527 -0.068 0.000 0.345 39 F C -0.037 175.626 175.800 -0.228 0.000 1.110 39 F CA -1.364 56.550 58.000 -0.144 0.000 1.130 39 F CB -0.140 38.824 39.000 -0.059 0.000 1.129 39 F HN 0.392 nan 8.300 nan 0.000 0.500 40 Y N 1.211 121.758 120.300 0.411 0.000 2.468 40 Y HA 0.487 5.008 4.550 -0.048 0.000 0.342 40 Y C 0.294 176.472 175.900 0.463 0.000 1.021 40 Y CA -1.142 57.176 58.100 0.365 0.000 1.079 40 Y CB 1.683 40.304 38.460 0.268 0.000 1.226 40 Y HN 0.431 nan 8.280 nan 0.000 0.460 41 R N 1.966 122.825 120.500 0.598 0.000 2.221 41 R HA 0.495 4.802 4.340 -0.056 0.000 0.327 41 R C -0.979 175.528 176.300 0.346 0.000 1.033 41 R CA -0.202 56.220 56.100 0.537 0.000 0.887 41 R CB 0.471 30.857 30.300 0.143 0.000 1.057 41 R HN 0.874 nan 8.270 nan 0.000 0.455 42 T N 2.158 116.913 114.554 0.335 0.000 2.900 42 T HA 0.531 4.847 4.350 -0.056 0.000 0.295 42 T C -2.778 172.028 174.700 0.176 0.000 1.044 42 T CA -2.362 59.873 62.100 0.226 0.000 0.995 42 T CB 2.061 71.054 68.868 0.208 0.000 1.072 42 T HN 0.370 nan 8.240 nan 0.000 0.473 43 P HA 0.296 nan 4.420 nan 0.000 0.275 43 P C -2.503 174.833 177.300 0.060 0.000 1.227 43 P CA -1.518 61.638 63.100 0.094 0.000 0.781 43 P CB -0.497 31.247 31.700 0.073 0.000 0.906 44 P HA -0.013 nan 4.420 nan 0.000 0.266 44 P C 0.819 178.091 177.300 -0.047 0.000 1.195 44 P CA -0.210 62.917 63.100 0.045 0.000 0.768 44 P CB 0.700 32.483 31.700 0.139 0.000 0.838 45 L N 3.194 124.344 121.223 -0.121 0.000 2.201 45 L HA 0.023 4.330 4.340 -0.056 0.000 0.212 45 L C 1.644 178.506 176.870 -0.013 0.000 1.105 45 L CA 1.941 56.799 54.840 0.029 0.000 0.775 45 L CB -1.163 40.979 42.059 0.137 0.000 0.913 45 L HN 0.530 nan 8.230 nan 0.000 0.440 46 G N -0.776 107.974 108.800 -0.083 0.000 2.803 46 G HA2 0.222 4.149 3.960 -0.056 0.000 0.177 46 G HA3 0.222 4.149 3.960 -0.056 0.000 0.177 46 G C -2.119 172.494 174.900 -0.480 0.000 1.629 46 G CA -0.002 44.883 45.100 -0.358 0.000 1.077 46 G HN 0.212 nan 8.290 nan 0.000 0.556 47 P HA 0.037 nan 4.420 nan 0.000 0.335 47 P C 0.797 177.917 177.300 -0.300 0.000 1.379 47 P CA 0.311 63.094 63.100 -0.527 0.000 0.794 47 P CB 0.051 31.329 31.700 -0.702 0.000 1.849 48 Q N -0.766 118.912 119.800 -0.204 0.000 2.245 48 Q HA -0.192 4.115 4.340 -0.056 0.000 0.201 48 Q C 0.425 176.372 176.000 -0.088 0.000 0.955 48 Q CA 1.714 57.454 55.803 -0.104 0.000 0.870 48 Q CB -0.580 28.119 28.738 -0.064 0.000 0.945 48 Q HN 0.226 nan 8.270 nan 0.000 0.461 49 D N -1.399 118.910 120.400 -0.151 0.000 2.975 49 D HA -0.369 4.238 4.640 -0.056 0.000 0.168 49 D C 0.706 177.014 176.300 0.012 0.000 1.704 49 D CA 2.478 56.444 54.000 -0.056 0.000 1.953 49 D CB -0.545 40.272 40.800 0.028 0.000 1.364 49 D HN 0.489 nan 8.370 nan 0.000 0.409 50 Q N -2.366 117.433 119.800 -0.002 0.000 7.718 50 Q HA -0.092 4.215 4.340 -0.056 0.000 0.360 50 Q C -2.408 173.604 176.000 0.020 0.000 1.168 50 Q CA 1.786 57.594 55.803 0.009 0.000 0.526 50 Q CB -1.806 26.941 28.738 0.015 0.000 0.168 50 Q HN 0.426 nan 8.270 nan 0.000 0.875 51 P HA 0.154 nan 4.420 nan 0.000 0.262 51 P C -0.570 176.750 177.300 0.033 0.000 1.199 51 P CA 0.430 63.525 63.100 -0.008 0.000 0.763 51 P CB 0.118 31.760 31.700 -0.096 0.000 0.790 52 D N 2.231 122.680 120.400 0.081 0.000 2.378 52 D HA 0.068 4.675 4.640 -0.056 0.000 0.238 52 D C 0.036 176.448 176.300 0.186 0.000 1.180 52 D CA 0.745 54.850 54.000 0.176 0.000 0.895 52 D CB 0.082 40.996 40.800 0.190 0.000 1.192 52 D HN 0.284 nan 8.370 nan 0.000 0.438 53 Y N 0.073 120.435 120.300 0.104 0.000 2.419 53 Y HA 0.370 4.886 4.550 -0.058 0.000 0.328 53 Y C 0.339 176.333 175.900 0.156 0.000 1.162 53 Y CA -0.828 57.299 58.100 0.046 0.000 1.174 53 Y CB 1.162 39.551 38.460 -0.119 0.000 1.228 53 Y HN 0.181 nan 8.280 nan 0.000 0.473 54 L N 3.088 124.313 121.223 0.004 0.000 2.276 54 L HA 0.444 4.751 4.340 -0.056 0.000 0.286 54 L C -1.190 175.692 176.870 0.020 0.000 1.061 54 L CA -0.133 54.608 54.840 -0.165 0.000 0.807 54 L CB 0.346 41.874 42.059 -0.885 0.000 1.177 54 L HN 0.758 nan 8.230 nan 0.000 0.429 55 N N 3.487 122.297 118.700 0.183 0.000 2.269 55 N HA 0.868 5.574 4.740 -0.056 0.000 0.304 55 N C -1.371 174.329 175.510 0.317 0.000 1.072 55 N CA -0.444 52.737 53.050 0.218 0.000 0.802 55 N CB 2.144 40.806 38.487 0.291 0.000 1.348 55 N HN 0.714 nan 8.380 nan 0.000 0.484 56 A N 0.535 123.504 122.820 0.248 0.000 2.609 56 A HA 0.888 5.174 4.320 -0.056 0.000 0.291 56 A C -1.666 176.071 177.584 0.255 0.000 1.096 56 A CA -0.649 51.592 52.037 0.341 0.000 0.684 56 A CB 1.190 20.390 19.000 0.332 0.000 1.282 56 A HN 0.650 nan 8.150 nan 0.000 0.412 57 A N -0.010 122.974 122.820 0.274 0.000 2.365 57 A HA 0.766 5.053 4.320 -0.056 0.000 0.318 57 A C -1.091 176.621 177.584 0.215 0.000 1.091 57 A CA -0.530 51.640 52.037 0.221 0.000 0.763 57 A CB 1.417 20.543 19.000 0.211 0.000 1.248 57 A HN 1.488 nan 8.150 nan 0.000 0.442 58 V N 1.167 121.193 119.914 0.186 0.000 2.588 58 V HA 0.670 4.757 4.120 -0.056 0.000 0.304 58 V C 0.361 176.506 176.094 0.084 0.000 1.042 58 V CA -0.437 61.940 62.300 0.129 0.000 0.877 58 V CB 1.641 33.514 31.823 0.084 0.000 0.996 58 V HN 1.251 nan 8.190 nan 0.000 0.425 59 A N 5.056 127.881 122.820 0.009 0.000 2.276 59 A HA 0.787 5.074 4.320 -0.056 0.000 0.300 59 A C -0.897 176.530 177.584 -0.261 0.000 1.235 59 A CA -0.247 51.621 52.037 -0.282 0.000 0.867 59 A CB 0.449 19.320 19.000 -0.214 0.000 1.137 59 A HN 0.814 nan 8.150 nan 0.000 0.527 60 L N 2.227 123.247 121.223 -0.337 0.000 2.325 60 L HA 0.576 4.882 4.340 -0.056 0.000 0.281 60 L C -0.158 176.488 176.870 -0.373 0.000 1.004 60 L CA -0.387 54.285 54.840 -0.280 0.000 0.823 60 L CB 1.728 43.688 42.059 -0.166 0.000 1.236 60 L HN 0.752 nan 8.230 nan 0.000 0.415 61 E N 3.051 122.966 120.200 -0.475 0.000 2.289 61 E HA 0.529 4.846 4.350 -0.056 0.000 0.278 61 E C -0.943 175.456 176.600 -0.335 0.000 1.032 61 E CA 0.105 56.222 56.400 -0.471 0.000 0.854 61 E CB 1.044 30.362 29.700 -0.637 0.000 1.046 61 E HN 0.612 nan 8.360 nan 0.000 0.409 62 T N 2.072 116.487 114.554 -0.232 0.000 2.932 62 T HA 0.340 4.657 4.350 -0.056 0.000 0.318 62 T C 0.015 174.686 174.700 -0.049 0.000 1.265 62 T CA -0.050 61.986 62.100 -0.106 0.000 1.036 62 T CB 0.827 69.670 68.868 -0.042 0.000 1.209 62 T HN 0.424 nan 8.240 nan 0.000 0.484 63 S N 3.163 118.870 115.700 0.011 0.000 2.540 63 S HA 0.368 4.804 4.470 -0.056 0.000 0.218 63 S C 0.673 175.334 174.600 0.101 0.000 0.977 63 S CA -0.472 57.755 58.200 0.045 0.000 0.918 63 S CB -0.475 62.745 63.200 0.034 0.000 0.806 63 S HN 0.619 nan 8.310 nan 0.000 0.496 64 L N 2.302 123.602 121.223 0.129 0.000 2.461 64 L HA 0.436 4.743 4.340 -0.056 0.000 0.272 64 L C 1.018 178.022 176.870 0.224 0.000 1.197 64 L CA -0.461 54.472 54.840 0.155 0.000 0.836 64 L CB 0.161 42.316 42.059 0.161 0.000 1.105 64 L HN 0.298 nan 8.230 nan 0.000 0.477 65 A N 4.509 127.393 122.820 0.107 0.000 2.466 65 A HA 0.224 4.510 4.320 -0.056 0.000 0.238 65 A C -1.411 176.052 177.584 -0.203 0.000 1.074 65 A CA -0.951 51.083 52.037 -0.005 0.000 0.774 65 A CB -0.210 18.770 19.000 -0.034 0.000 1.015 65 A HN 0.643 nan 8.150 nan 0.000 0.498 66 P HA -0.193 nan 4.420 nan 0.000 0.217 66 P C 1.130 178.217 177.300 -0.356 0.000 1.150 66 P CA 1.631 64.124 63.100 -1.010 0.000 0.832 66 P CB 0.016 30.983 31.700 -1.222 0.000 0.787 67 E N 0.983 121.046 120.200 -0.230 0.000 2.208 67 E HA -0.182 4.135 4.350 -0.056 0.000 0.193 67 E C 1.619 178.180 176.600 -0.064 0.000 0.988 67 E CA 1.121 57.450 56.400 -0.118 0.000 0.828 67 E CB -0.844 28.801 29.700 -0.092 0.000 0.763 67 E HN 0.348 nan 8.360 nan 0.000 0.478 68 E N 0.471 120.648 120.200 -0.038 0.000 2.107 68 E HA -0.097 4.220 4.350 -0.056 0.000 0.191 68 E C 2.125 178.809 176.600 0.140 0.000 0.982 68 E CA 0.736 57.158 56.400 0.038 0.000 0.809 68 E CB -0.130 29.620 29.700 0.083 0.000 0.756 68 E HN 0.133 nan 8.360 nan 0.000 0.459 69 L N 1.228 122.525 121.223 0.123 0.000 2.046 69 L HA -0.152 4.155 4.340 -0.056 0.000 0.208 69 L C 2.177 179.132 176.870 0.140 0.000 1.077 69 L CA 1.331 56.284 54.840 0.188 0.000 0.747 69 L CB -0.508 41.680 42.059 0.214 0.000 0.896 69 L HN 0.131 nan 8.230 nan 0.000 0.432 70 L N 0.116 121.370 121.223 0.051 0.000 2.079 70 L HA -0.209 4.098 4.340 -0.056 0.000 0.210 70 L C 2.209 179.089 176.870 0.018 0.000 1.081 70 L CA 1.697 56.559 54.840 0.037 0.000 0.752 70 L CB -1.095 40.960 42.059 -0.006 0.000 0.896 70 L HN 0.378 nan 8.230 nan 0.000 0.433 71 N N -0.773 117.910 118.700 -0.029 0.000 2.104 71 N HA -0.213 4.493 4.740 -0.056 0.000 0.190 71 N C 1.855 177.280 175.510 -0.141 0.000 1.024 71 N CA 1.657 54.638 53.050 -0.114 0.000 0.853 71 N CB -0.509 37.850 38.487 -0.214 0.000 1.008 71 N HN 0.565 nan 8.380 nan 0.000 0.424 72 H N 0.112 119.193 119.070 0.019 0.000 2.363 72 H HA 0.007 4.529 4.556 -0.056 0.000 0.301 72 H C 2.031 177.375 175.328 0.028 0.000 1.074 72 H CA 1.827 57.889 56.048 0.023 0.000 1.354 72 H CB -0.278 29.501 29.762 0.029 0.000 1.397 72 H HN 0.415 nan 8.280 nan 0.000 0.516 73 T N -0.581 114.064 114.554 0.152 0.000 2.867 73 T HA -0.134 4.182 4.350 -0.056 0.000 0.268 73 T C 1.884 176.626 174.700 0.070 0.000 1.057 73 T CA 1.031 63.194 62.100 0.105 0.000 1.136 73 T CB -0.154 68.776 68.868 0.103 0.000 0.874 73 T HN 0.350 nan 8.240 nan 0.000 0.466 74 Q N 0.585 120.412 119.800 0.046 0.000 2.123 74 Q HA 0.034 4.341 4.340 -0.056 0.000 0.199 74 Q C 2.574 178.584 176.000 0.017 0.000 0.966 74 Q CA 0.996 56.815 55.803 0.027 0.000 0.845 74 Q CB -0.225 28.517 28.738 0.007 0.000 0.907 74 Q HN 0.574 nan 8.270 nan 0.000 0.439 75 R N 1.211 121.715 120.500 0.006 0.000 2.083 75 R HA -0.175 4.132 4.340 -0.056 0.000 0.237 75 R C 2.028 178.346 176.300 0.029 0.000 1.137 75 R CA 1.528 57.632 56.100 0.006 0.000 0.951 75 R CB -0.270 30.023 30.300 -0.011 0.000 0.851 75 R HN 0.238 nan 8.270 nan 0.000 0.434 76 I N 0.832 121.432 120.570 0.051 0.000 2.315 76 I HA -0.216 3.921 4.170 -0.056 0.000 0.248 76 I C 2.148 178.283 176.117 0.030 0.000 1.117 76 I CA 1.365 62.692 61.300 0.046 0.000 1.404 76 I CB -0.312 37.722 38.000 0.058 0.000 1.071 76 I HN 0.326 nan 8.210 nan 0.000 0.419 77 E N 0.880 121.100 120.200 0.033 0.000 2.085 77 E HA -0.219 4.097 4.350 -0.056 0.000 0.194 77 E C 2.325 178.935 176.600 0.017 0.000 0.994 77 E CA 1.232 57.648 56.400 0.027 0.000 0.801 77 E CB -0.137 29.584 29.700 0.036 0.000 0.743 77 E HN 0.494 nan 8.360 nan 0.000 0.453 78 L N 0.553 121.785 121.223 0.015 0.000 2.093 78 L HA -0.192 4.114 4.340 -0.056 0.000 0.208 78 L C 2.462 179.336 176.870 0.006 0.000 1.085 78 L CA 1.086 55.930 54.840 0.008 0.000 0.755 78 L CB -0.212 41.849 42.059 0.004 0.000 0.904 78 L HN 0.135 nan 8.230 nan 0.000 0.435 79 Q N -0.892 118.914 119.800 0.010 0.000 2.212 79 Q HA -0.109 4.197 4.340 -0.056 0.000 0.199 79 Q C 1.802 177.804 176.000 0.004 0.000 0.950 79 Q CA 0.809 56.617 55.803 0.008 0.000 0.863 79 Q CB 0.260 29.007 28.738 0.015 0.000 0.944 79 Q HN 0.423 nan 8.270 nan 0.000 0.465 80 Q N -1.008 118.794 119.800 0.003 0.000 2.319 80 Q HA 0.229 4.535 4.340 -0.056 0.000 0.209 80 Q C 0.501 176.492 176.000 -0.014 0.000 0.884 80 Q CA 0.423 56.223 55.803 -0.006 0.000 0.938 80 Q CB 1.556 30.289 28.738 -0.008 0.000 1.098 80 Q HN 0.222 nan 8.270 nan 0.000 0.517 81 G N 0.856 109.651 108.800 -0.008 0.000 3.022 81 G HA2 0.695 4.622 3.960 -0.056 0.000 0.284 81 G HA3 0.695 4.622 3.960 -0.056 0.000 0.284 81 G C -0.942 173.954 174.900 -0.007 0.000 1.375 81 G CA -0.742 44.351 45.100 -0.013 0.000 0.902 81 G HN 0.141 nan 8.290 nan 0.000 0.538 82 R N -2.404 118.092 120.500 -0.007 0.000 2.781 82 R HA 0.723 5.029 4.340 -0.056 0.000 0.268 82 R C -1.638 174.661 176.300 -0.001 0.000 1.047 82 R CA -0.804 55.293 56.100 -0.004 0.000 0.925 82 R CB 0.882 31.178 30.300 -0.008 0.000 1.246 82 R HN 0.455 nan 8.270 nan 0.000 0.456 83 V N 1.313 121.226 119.914 -0.001 0.000 2.481 83 V HA 0.462 4.548 4.120 -0.056 0.000 0.286 83 V C 0.063 176.157 176.094 -0.001 0.000 1.042 83 V CA -0.804 61.497 62.300 0.002 0.000 0.928 83 V CB 1.422 33.245 31.823 -0.001 0.000 0.986 83 V HN 0.509 nan 8.190 nan 0.000 0.462 84 R N 3.852 124.354 120.500 0.004 0.000 2.220 84 R HA 0.261 4.567 4.340 -0.056 0.000 0.340 84 R C -0.229 176.070 176.300 -0.002 0.000 1.076 84 R CA -0.725 55.378 56.100 0.005 0.000 0.920 84 R CB 0.440 30.750 30.300 0.017 0.000 1.062 84 R HN 0.472 nan 8.270 nan 0.000 0.469 85 K N 2.015 122.412 120.400 -0.006 0.000 2.484 85 K HA -0.065 4.221 4.320 -0.056 0.000 0.280 85 K C 1.022 177.609 176.600 -0.021 0.000 1.013 85 K CA 0.916 57.194 56.287 -0.014 0.000 1.029 85 K CB 0.809 33.304 32.500 -0.010 0.000 0.902 85 K HN 0.865 nan 8.250 nan 0.000 0.481 86 A N 2.742 125.538 122.820 -0.041 0.000 3.601 86 A HA -0.177 4.109 4.320 -0.056 0.000 0.266 86 A C 0.263 177.784 177.584 -0.105 0.000 1.077 86 A CA 1.085 53.083 52.037 -0.064 0.000 1.228 86 A CB -1.104 17.872 19.000 -0.040 0.000 1.099 86 A HN 0.638 nan 8.150 nan 0.000 0.916 87 E N 0.207 120.363 120.200 -0.074 0.000 2.299 87 E HA 0.290 4.607 4.350 -0.056 0.000 0.272 87 E C 1.261 177.732 176.600 -0.216 0.000 1.043 87 E CA -0.203 56.144 56.400 -0.087 0.000 0.895 87 E CB 0.434 30.152 29.700 0.030 0.000 1.011 87 E HN 0.578 nan 8.360 nan 0.000 0.432 88 R N 2.392 122.561 120.500 -0.551 0.000 2.140 88 R HA 0.064 4.370 4.340 -0.056 0.000 0.213 88 R C 0.270 176.314 176.300 -0.427 0.000 1.059 88 R CA 0.547 56.267 56.100 -0.633 0.000 1.000 88 R CB 0.329 30.017 30.300 -1.020 0.000 0.910 88 R HN 0.500 nan 8.270 nan 0.000 0.455 89 W N 1.462 122.803 121.300 0.068 0.000 2.361 89 W HA 0.350 4.977 4.660 -0.055 0.000 0.309 89 W C 0.526 177.112 176.519 0.112 0.000 1.122 89 W CA -0.843 56.554 57.345 0.088 0.000 1.208 89 W CB 0.703 30.215 29.460 0.085 0.000 1.246 89 W HN 0.314 nan 8.180 nan 0.000 0.490 90 G N 4.594 113.567 108.800 0.289 0.000 2.367 90 G HA2 -0.252 3.675 3.960 -0.056 0.000 0.295 90 G HA3 -0.252 3.675 3.960 -0.056 0.000 0.295 90 G C -1.010 174.001 174.900 0.184 0.000 1.019 90 G CA -0.425 44.845 45.100 0.283 0.000 1.224 90 G HN 0.391 nan 8.290 nan 0.000 0.510 91 P HA -0.091 nan 4.420 nan 0.000 0.219 91 P C 0.934 178.266 177.300 0.053 0.000 1.150 91 P CA 0.889 64.021 63.100 0.053 0.000 0.814 91 P CB 0.334 32.046 31.700 0.019 0.000 0.787 92 R N 0.053 120.597 120.500 0.073 0.000 2.459 92 R HA 0.202 4.509 4.340 -0.056 0.000 0.281 92 R C 1.639 177.965 176.300 0.043 0.000 1.050 92 R CA 0.292 56.423 56.100 0.053 0.000 1.055 92 R CB 0.359 30.696 30.300 0.061 0.000 1.045 92 R HN 0.104 nan 8.270 nan 0.000 0.495 93 T N -0.696 113.859 114.554 0.002 0.000 3.023 93 T HA -0.027 4.289 4.350 -0.056 0.000 0.266 93 T C 0.721 175.397 174.700 -0.040 0.000 1.093 93 T CA 0.433 62.506 62.100 -0.044 0.000 1.129 93 T CB 0.070 68.904 68.868 -0.056 0.000 0.899 93 T HN 0.293 nan 8.240 nan 0.000 0.491 94 L N 1.546 122.770 121.223 0.001 0.000 2.406 94 L HA 0.602 4.909 4.340 -0.056 0.000 0.272 94 L C -2.175 174.726 176.870 0.051 0.000 0.980 94 L CA -0.702 54.142 54.840 0.008 0.000 0.831 94 L CB 2.131 44.180 42.059 -0.017 0.000 1.253 94 L HN -0.075 nan 8.230 nan 0.000 0.406 95 D N 5.950 126.398 120.400 0.080 0.000 2.362 95 D HA 0.521 5.128 4.640 -0.056 0.000 0.247 95 D C -0.862 175.486 176.300 0.080 0.000 1.050 95 D CA 0.039 54.096 54.000 0.096 0.000 0.839 95 D CB 2.632 43.509 40.800 0.129 0.000 1.283 95 D HN 0.469 nan 8.370 nan 0.000 0.477 96 L N 2.325 123.598 121.223 0.084 0.000 2.342 96 L HA 0.349 4.656 4.340 -0.056 0.000 0.276 96 L C -0.612 176.326 176.870 0.114 0.000 0.997 96 L CA -0.681 54.211 54.840 0.086 0.000 0.838 96 L CB 1.634 43.738 42.059 0.075 0.000 1.224 96 L HN 0.104 nan 8.230 nan 0.000 0.416 97 D N 4.623 125.095 120.400 0.120 0.000 2.391 97 D HA 0.413 5.020 4.640 -0.056 0.000 0.245 97 D C -0.052 176.350 176.300 0.170 0.000 1.069 97 D CA -0.380 53.721 54.000 0.169 0.000 0.831 97 D CB 3.033 43.924 40.800 0.152 0.000 1.204 97 D HN 0.303 nan 8.370 nan 0.000 0.503 98 I N 2.855 123.547 120.570 0.203 0.000 2.494 98 I HA 0.012 4.148 4.170 -0.056 0.000 0.289 98 I C 1.824 178.095 176.117 0.257 0.000 1.106 98 I CA 0.108 61.538 61.300 0.216 0.000 1.369 98 I CB 0.626 38.755 38.000 0.215 0.000 1.410 98 I HN 0.289 nan 8.210 nan 0.000 0.523 99 M N 5.906 125.644 119.600 0.229 0.000 2.216 99 M HA 0.162 4.609 4.480 -0.056 0.000 0.264 99 M C 0.148 176.603 176.300 0.258 0.000 1.080 99 M CA 1.330 56.770 55.300 0.234 0.000 1.153 99 M CB 0.315 33.003 32.600 0.147 0.000 1.356 99 M HN 0.410 nan 8.290 nan 0.000 0.432 100 L N -1.195 120.183 121.223 0.260 0.000 2.445 100 L HA 0.428 4.734 4.340 -0.056 0.000 0.262 100 L C -1.538 175.498 176.870 0.278 0.000 0.974 100 L CA -0.600 54.389 54.840 0.248 0.000 0.822 100 L CB 2.765 44.937 42.059 0.187 0.000 1.339 100 L HN -0.067 nan 8.230 nan 0.000 0.409 101 F N 2.147 122.155 119.950 0.098 0.000 2.532 101 F HA 0.636 5.129 4.527 -0.056 0.000 0.365 101 F C 0.854 176.677 175.800 0.038 0.000 1.112 101 F CA 0.316 58.346 58.000 0.051 0.000 1.082 101 F CB 0.919 39.948 39.000 0.049 0.000 1.319 101 F HN 0.676 nan 8.300 nan 0.000 0.457 102 G N 5.104 113.710 108.800 -0.323 0.000 2.634 102 G HA2 -0.449 3.478 3.960 -0.056 0.000 0.309 102 G HA3 -0.449 3.478 3.960 -0.056 0.000 0.309 102 G C 0.418 175.320 174.900 0.003 0.000 1.265 102 G CA 0.796 45.793 45.100 -0.171 0.000 0.998 102 G HN 0.788 nan 8.290 nan 0.000 0.551 103 N N 1.106 119.828 118.700 0.037 0.000 2.273 103 N HA 0.233 4.939 4.740 -0.056 0.000 0.231 103 N C 0.275 175.850 175.510 0.108 0.000 1.134 103 N CA 0.851 53.940 53.050 0.066 0.000 0.856 103 N CB 0.245 38.759 38.487 0.043 0.000 1.068 103 N HN 0.634 nan 8.380 nan 0.000 0.510 104 E N -0.264 120.034 120.200 0.164 0.000 2.331 104 E HA 0.214 4.530 4.350 -0.056 0.000 0.272 104 E C -0.864 175.832 176.600 0.160 0.000 1.036 104 E CA -0.467 56.040 56.400 0.179 0.000 0.864 104 E CB 0.957 30.821 29.700 0.274 0.000 1.035 104 E HN -0.099 nan 8.360 nan 0.000 0.408 105 V N 6.193 126.177 119.914 0.116 0.000 2.370 105 V HA 0.366 4.453 4.120 -0.056 0.000 0.279 105 V C -0.125 176.010 176.094 0.069 0.000 1.029 105 V CA -0.393 61.965 62.300 0.097 0.000 0.870 105 V CB 0.960 32.829 31.823 0.076 0.000 0.984 105 V HN 0.549 nan 8.190 nan 0.000 0.451 106 I N 5.142 125.749 120.570 0.062 0.000 2.499 106 I HA 0.508 4.645 4.170 -0.056 0.000 0.288 106 I C -0.442 175.688 176.117 0.021 0.000 1.048 106 I CA -0.431 60.884 61.300 0.025 0.000 1.062 106 I CB 2.084 40.081 38.000 -0.005 0.000 1.238 106 I HN 0.484 nan 8.210 nan 0.000 0.426 107 N N 4.913 123.617 118.700 0.006 0.000 2.752 107 N HA 0.224 4.931 4.740 -0.056 0.000 0.260 107 N C -0.749 174.753 175.510 -0.013 0.000 1.562 107 N CA -0.234 52.816 53.050 0.000 0.000 0.788 107 N CB 1.888 40.379 38.487 0.006 0.000 1.192 107 N HN 0.736 nan 8.380 nan 0.000 0.503 108 T N -2.750 111.790 114.554 -0.022 0.000 2.927 108 T HA 0.380 4.696 4.350 -0.056 0.000 0.286 108 T C 1.116 175.795 174.700 -0.036 0.000 1.040 108 T CA -0.473 61.610 62.100 -0.029 0.000 1.010 108 T CB 2.210 71.058 68.868 -0.034 0.000 1.177 108 T HN -0.149 nan 8.240 nan 0.000 0.546 109 E N 0.204 120.382 120.200 -0.036 0.000 2.153 109 E HA -0.082 4.235 4.350 -0.056 0.000 0.194 109 E C 2.083 178.655 176.600 -0.046 0.000 0.988 109 E CA 1.089 57.464 56.400 -0.042 0.000 0.811 109 E CB -0.068 29.611 29.700 -0.036 0.000 0.746 109 E HN 0.575 nan 8.360 nan 0.000 0.466 110 R N -0.674 119.801 120.500 -0.042 0.000 2.161 110 R HA 0.090 4.397 4.340 -0.056 0.000 0.213 110 R C 0.377 176.655 176.300 -0.037 0.000 1.055 110 R CA 0.194 56.270 56.100 -0.040 0.000 0.996 110 R CB 0.336 30.612 30.300 -0.039 0.000 0.901 110 R HN -0.060 nan 8.270 nan 0.000 0.456 111 L N 0.151 121.352 121.223 -0.037 0.000 2.493 111 L HA 0.340 4.647 4.340 -0.056 0.000 0.265 111 L C -1.485 175.377 176.870 -0.014 0.000 0.954 111 L CA -0.128 54.699 54.840 -0.022 0.000 0.844 111 L CB 2.597 44.634 42.059 -0.036 0.000 1.302 111 L HN -0.207 nan 8.230 nan 0.000 0.405 112 T N 4.325 118.881 114.554 0.004 0.000 2.791 112 T HA 0.727 5.044 4.350 -0.056 0.000 0.288 112 T C -1.061 173.685 174.700 0.078 0.000 0.999 112 T CA -0.363 61.752 62.100 0.024 0.000 0.952 112 T CB 1.285 70.158 68.868 0.009 0.000 0.938 112 T HN 0.344 nan 8.240 nan 0.000 0.444 113 V N 6.559 126.529 119.914 0.093 0.000 2.525 113 V HA 0.394 4.480 4.120 -0.056 0.000 0.299 113 V C -2.414 173.773 176.094 0.155 0.000 1.034 113 V CA -2.290 60.099 62.300 0.150 0.000 0.863 113 V CB 2.058 33.977 31.823 0.161 0.000 0.999 113 V HN 0.626 nan 8.190 nan 0.000 0.423 114 P HA 0.047 nan 4.420 nan 0.000 0.269 114 P C -0.157 177.281 177.300 0.230 0.000 1.215 114 P CA -0.052 63.204 63.100 0.260 0.000 0.780 114 P CB 0.245 32.157 31.700 0.353 0.000 0.898 115 H N 3.011 122.180 119.070 0.166 0.000 3.064 115 H HA -0.134 4.389 4.556 -0.054 0.000 0.329 115 H C 0.740 176.127 175.328 0.098 0.000 1.020 115 H CA 0.464 56.605 56.048 0.156 0.000 1.402 115 H CB 0.429 30.260 29.762 0.116 0.000 1.379 115 H HN 0.521 nan 8.280 nan 0.000 0.594 116 Y N 3.002 122.970 120.300 -0.553 0.000 2.483 116 Y HA -0.048 4.468 4.550 -0.055 0.000 0.291 116 Y C 0.810 176.636 175.900 -0.123 0.000 1.143 116 Y CA 1.170 59.115 58.100 -0.258 0.000 1.289 116 Y CB 0.066 38.365 38.460 -0.268 0.000 0.983 116 Y HN 0.541 nan 8.280 nan 0.000 0.556 117 D N -0.411 119.504 120.400 -0.808 0.000 2.539 117 D HA 0.051 4.658 4.640 -0.056 0.000 0.232 117 D C 1.736 177.897 176.300 -0.231 0.000 1.256 117 D CA 0.382 54.006 54.000 -0.626 0.000 0.810 117 D CB -0.222 39.942 40.800 -1.061 0.000 1.090 117 D HN 0.434 nan 8.370 nan 0.000 0.519 118 M N -0.911 118.708 119.600 0.031 0.000 2.296 118 M HA 0.014 4.461 4.480 -0.056 0.000 0.265 118 M C 1.232 177.385 176.300 -0.245 0.000 1.064 118 M CA 1.129 56.344 55.300 -0.141 0.000 1.109 118 M CB -0.250 32.342 32.600 -0.014 0.000 1.396 118 M HN -0.192 nan 8.290 nan 0.000 0.430 119 K N 0.690 120.978 120.400 -0.185 0.000 2.439 119 K HA 0.038 4.324 4.320 -0.056 0.000 0.197 119 K C 0.810 177.360 176.600 -0.083 0.000 1.041 119 K CA 0.539 56.722 56.287 -0.173 0.000 0.970 119 K CB -0.195 32.173 32.500 -0.220 0.000 0.773 119 K HN 0.470 nan 8.250 nan 0.000 0.479 120 N N 0.940 119.537 118.700 -0.173 0.000 2.280 120 N HA 0.028 4.735 4.740 -0.056 0.000 0.192 120 N C -0.486 174.735 175.510 -0.481 0.000 1.109 120 N CA 0.286 53.276 53.050 -0.100 0.000 0.855 120 N CB 0.594 39.027 38.487 -0.089 0.000 0.974 120 N HN 0.057 nan 8.380 nan 0.000 0.482 121 R N -0.349 119.655 120.500 -0.826 0.000 2.358 121 R HA 0.304 4.611 4.340 -0.056 0.000 0.309 121 R C 1.194 176.727 176.300 -1.278 0.000 1.026 121 R CA -0.367 55.030 56.100 -1.172 0.000 0.909 121 R CB 1.056 30.405 30.300 -1.585 0.000 1.153 121 R HN -0.062 nan 8.270 nan 0.000 0.515 122 G N 2.540 110.558 108.800 -1.304 0.000 2.469 122 G HA2 -0.312 3.614 3.960 -0.056 0.000 0.220 122 G HA3 -0.312 3.614 3.960 -0.056 0.000 0.220 122 G C 1.097 175.838 174.900 -0.264 0.000 1.136 122 G CA 0.815 45.478 45.100 -0.728 0.000 0.759 122 G HN 0.664 nan 8.290 nan 0.000 0.562 123 F N -0.529 119.321 119.950 -0.166 0.000 2.451 123 F HA 0.299 4.793 4.527 -0.056 0.000 0.299 123 F C 2.305 178.049 175.800 -0.092 0.000 1.101 123 F CA 0.562 58.517 58.000 -0.075 0.000 1.436 123 F CB -0.265 38.687 39.000 -0.082 0.000 1.074 123 F HN 0.093 nan 8.300 nan 0.000 0.553 124 M N -0.104 119.202 119.600 -0.490 0.000 2.556 124 M HA 0.123 4.569 4.480 -0.056 0.000 0.264 124 M C 2.083 178.265 176.300 -0.195 0.000 1.163 124 M CA 0.824 55.962 55.300 -0.270 0.000 1.186 124 M CB -0.217 32.130 32.600 -0.422 0.000 1.321 124 M HN 0.216 nan 8.290 nan 0.000 0.485 125 L N -1.380 119.646 121.223 -0.328 0.000 2.072 125 L HA -0.124 4.183 4.340 -0.056 0.000 0.205 125 L C 2.165 178.929 176.870 -0.177 0.000 1.079 125 L CA 1.458 56.136 54.840 -0.271 0.000 0.752 125 L CB -0.508 41.285 42.059 -0.444 0.000 0.906 125 L HN 0.399 nan 8.230 nan 0.000 0.436 126 W N 0.630 121.844 121.300 -0.142 0.000 2.358 126 W HA -0.112 4.520 4.660 -0.047 0.000 0.303 126 W C -0.330 176.128 176.519 -0.101 0.000 1.208 126 W CA 0.563 57.848 57.345 -0.101 0.000 1.274 126 W CB -1.414 27.900 29.460 -0.242 0.000 1.138 126 W HN 0.103 nan 8.180 nan 0.000 0.515 127 P HA -0.183 nan 4.420 nan 0.000 0.217 127 P C 1.663 179.085 177.300 0.202 0.000 1.150 127 P CA 1.206 64.415 63.100 0.182 0.000 0.832 127 P CB -0.222 31.642 31.700 0.273 0.000 0.787 128 L N -1.202 120.086 121.223 0.109 0.000 2.083 128 L HA -0.103 4.203 4.340 -0.056 0.000 0.209 128 L C 2.135 179.017 176.870 0.019 0.000 1.083 128 L CA 1.737 56.584 54.840 0.011 0.000 0.752 128 L CB -1.494 40.511 42.059 -0.089 0.000 0.899 128 L HN -0.128 nan 8.230 nan 0.000 0.433 129 F N 0.491 120.409 119.950 -0.054 0.000 2.234 129 F HA -0.163 4.329 4.527 -0.058 0.000 0.299 129 F C 2.430 178.272 175.800 0.070 0.000 1.087 129 F CA 1.777 59.758 58.000 -0.032 0.000 1.340 129 F CB -0.311 38.650 39.000 -0.065 0.000 1.031 129 F HN 0.364 nan 8.300 nan 0.000 0.500 130 E N 0.844 121.119 120.200 0.126 0.000 2.085 130 E HA -0.240 4.077 4.350 -0.056 0.000 0.194 130 E C 2.044 178.624 176.600 -0.033 0.000 0.994 130 E CA 2.043 58.481 56.400 0.063 0.000 0.801 130 E CB -0.368 29.496 29.700 0.274 0.000 0.743 130 E HN 0.691 nan 8.360 nan 0.000 0.453 131 I N -3.534 117.042 120.570 0.011 0.000 3.968 131 I HA 0.357 4.494 4.170 -0.056 0.000 0.328 131 I C 0.762 176.864 176.117 -0.025 0.000 1.290 131 I CA 0.179 61.494 61.300 0.025 0.000 1.163 131 I CB 0.900 38.975 38.000 0.124 0.000 1.024 131 I HN 0.001 nan 8.210 nan 0.000 0.413 132 A N 2.262 124.998 122.820 -0.139 0.000 3.453 132 A HA 0.488 4.775 4.320 -0.056 0.000 0.262 132 A C -1.996 175.451 177.584 -0.228 0.000 1.026 132 A CA -0.658 51.263 52.037 -0.193 0.000 0.938 132 A CB -0.185 18.571 19.000 -0.408 0.000 1.246 132 A HN 0.086 nan 8.150 nan 0.000 0.546 133 P HA -0.121 nan 4.420 nan 0.000 0.222 133 P C 0.473 177.733 177.300 -0.068 0.000 1.147 133 P CA 1.246 64.042 63.100 -0.506 0.000 0.790 133 P CB 0.394 31.646 31.700 -0.747 0.000 0.780 134 E N -0.461 119.690 120.200 -0.083 0.000 2.463 134 E HA 0.114 4.430 4.350 -0.056 0.000 0.193 134 E C 0.777 177.351 176.600 -0.042 0.000 1.041 134 E CA -0.664 55.721 56.400 -0.025 0.000 0.879 134 E CB -0.492 29.191 29.700 -0.029 0.000 0.997 134 E HN 0.308 nan 8.360 nan 0.000 0.478 135 L N 1.422 122.586 121.223 -0.098 0.000 2.525 135 L HA -0.014 4.292 4.340 -0.056 0.000 0.278 135 L C -0.438 176.345 176.870 -0.146 0.000 1.218 135 L CA 0.086 54.809 54.840 -0.193 0.000 0.878 135 L CB 0.564 42.389 42.059 -0.390 0.000 1.127 135 L HN -0.243 nan 8.230 nan 0.000 0.492 136 V N 5.716 125.549 119.914 -0.136 0.000 2.495 136 V HA 0.348 4.435 4.120 -0.056 0.000 0.298 136 V C -0.061 175.985 176.094 -0.080 0.000 1.031 136 V CA -0.562 61.724 62.300 -0.024 0.000 0.871 136 V CB 1.409 33.244 31.823 0.021 0.000 0.988 136 V HN 0.499 nan 8.190 nan 0.000 0.432 137 F N 5.150 125.095 119.950 -0.008 0.000 2.403 137 F HA 0.304 4.797 4.527 -0.057 0.000 0.320 137 F C -1.025 174.786 175.800 0.018 0.000 1.176 137 F CA -1.420 56.584 58.000 0.006 0.000 1.206 137 F CB 0.413 39.412 39.000 -0.001 0.000 1.235 137 F HN 0.357 nan 8.300 nan 0.000 0.565 138 P HA -0.192 nan 4.420 nan 0.000 0.217 138 P C 0.698 178.070 177.300 0.120 0.000 1.148 138 P CA 1.636 64.819 63.100 0.139 0.000 0.828 138 P CB -0.019 31.765 31.700 0.139 0.000 0.783 139 D N -2.308 118.176 120.400 0.139 0.000 2.349 139 D HA 0.075 4.681 4.640 -0.056 0.000 0.224 139 D C 1.420 177.764 176.300 0.074 0.000 1.029 139 D CA 0.739 54.788 54.000 0.082 0.000 0.879 139 D CB -0.754 40.076 40.800 0.049 0.000 0.906 139 D HN 0.251 nan 8.370 nan 0.000 0.528 140 G N -0.086 108.779 108.800 0.108 0.000 2.195 140 G HA2 -0.257 3.670 3.960 -0.056 0.000 0.224 140 G HA3 -0.257 3.670 3.960 -0.056 0.000 0.224 140 G C 0.029 174.984 174.900 0.092 0.000 0.990 140 G CA -0.098 45.051 45.100 0.081 0.000 0.639 140 G HN 0.429 nan 8.290 nan 0.000 0.514 141 E N 0.206 120.471 120.200 0.108 0.000 2.418 141 E HA 0.500 4.817 4.350 -0.056 0.000 0.261 141 E C 0.478 177.234 176.600 0.259 0.000 1.070 141 E CA 0.393 56.846 56.400 0.087 0.000 0.931 141 E CB 0.395 30.032 29.700 -0.105 0.000 0.954 141 E HN 0.402 nan 8.360 nan 0.000 0.439 142 M N 2.522 122.230 119.600 0.179 0.000 2.311 142 M HA 0.119 4.566 4.480 -0.056 0.000 0.325 142 M C 0.479 176.914 176.300 0.224 0.000 1.061 142 M CA -0.588 54.829 55.300 0.195 0.000 0.957 142 M CB 1.784 34.431 32.600 0.078 0.000 1.646 142 M HN 0.490 nan 8.290 nan 0.000 0.434 143 L N 3.884 125.276 121.223 0.282 0.000 2.042 143 L HA -0.140 4.167 4.340 -0.056 0.000 0.210 143 L C 2.429 179.316 176.870 0.029 0.000 1.076 143 L CA 2.145 57.148 54.840 0.272 0.000 0.749 143 L CB -0.615 41.520 42.059 0.126 0.000 0.893 143 L HN 0.829 nan 8.230 nan 0.000 0.432 144 R N -0.760 119.774 120.500 0.056 0.000 2.105 144 R HA -0.255 4.051 4.340 -0.056 0.000 0.239 144 R C 2.275 178.498 176.300 -0.128 0.000 1.135 144 R CA 1.876 57.925 56.100 -0.085 0.000 0.967 144 R CB -0.419 29.960 30.300 0.132 0.000 0.861 144 R HN 0.526 nan 8.270 nan 0.000 0.442 145 Q N 1.023 120.794 119.800 -0.049 0.000 2.079 145 Q HA -0.080 4.227 4.340 -0.056 0.000 0.200 145 Q C 2.043 178.007 176.000 -0.061 0.000 0.974 145 Q CA 1.919 57.694 55.803 -0.046 0.000 0.840 145 Q CB -0.225 28.495 28.738 -0.031 0.000 0.898 145 Q HN 0.537 nan 8.270 nan 0.000 0.430 146 I N -0.153 120.367 120.570 -0.082 0.000 2.208 146 I HA -0.302 3.834 4.170 -0.056 0.000 0.245 146 I C 2.081 178.099 176.117 -0.165 0.000 1.097 146 I CA 1.045 62.277 61.300 -0.113 0.000 1.363 146 I CB -0.287 37.652 38.000 -0.101 0.000 1.051 146 I HN 0.237 nan 8.210 nan 0.000 0.413 147 L N -0.518 120.553 121.223 -0.253 0.000 2.083 147 L HA -0.259 4.048 4.340 -0.056 0.000 0.209 147 L C 2.723 179.430 176.870 -0.273 0.000 1.083 147 L CA 1.302 55.904 54.840 -0.398 0.000 0.752 147 L CB -0.850 40.661 42.059 -0.914 0.000 0.899 147 L HN 0.380 nan 8.230 nan 0.000 0.433 148 H N -0.332 118.569 119.070 -0.282 0.000 2.321 148 H HA -0.159 4.363 4.556 -0.056 0.000 0.300 148 H C 2.059 177.285 175.328 -0.169 0.000 1.087 148 H CA 2.065 58.007 56.048 -0.177 0.000 1.319 148 H CB 0.367 30.052 29.762 -0.128 0.000 1.379 148 H HN 0.270 nan 8.280 nan 0.000 0.501 149 T N 0.662 115.154 114.554 -0.102 0.000 2.942 149 T HA -0.017 4.299 4.350 -0.056 0.000 0.265 149 T C 2.002 176.537 174.700 -0.276 0.000 1.062 149 T CA 0.444 62.447 62.100 -0.162 0.000 1.139 149 T CB 0.217 69.012 68.868 -0.123 0.000 0.883 149 T HN 0.155 nan 8.240 nan 0.000 0.468 150 R N 0.844 121.083 120.500 -0.435 0.000 2.276 150 R HA 0.415 4.722 4.340 -0.056 0.000 0.196 150 R C 1.146 177.017 176.300 -0.715 0.000 0.961 150 R CA 0.326 56.000 56.100 -0.710 0.000 1.024 150 R CB -0.765 28.691 30.300 -1.407 0.000 0.940 150 R HN 0.363 nan 8.270 nan 0.000 0.480 151 A N 1.429 123.964 122.820 -0.475 0.000 2.466 151 A HA -0.224 4.063 4.320 -0.056 0.000 0.295 151 A C -0.396 177.105 177.584 -0.138 0.000 1.465 151 A CA 0.336 52.233 52.037 -0.235 0.000 0.744 151 A CB -2.370 16.526 19.000 -0.174 0.000 1.098 151 A HN 0.164 nan 8.150 nan 0.000 0.402 152 F N 1.219 121.213 119.950 0.073 0.000 2.495 152 F HA 0.278 4.771 4.527 -0.056 0.000 0.365 152 F C 1.021 177.032 175.800 0.351 0.000 1.090 152 F CA -0.382 57.721 58.000 0.173 0.000 1.235 152 F CB 0.411 39.484 39.000 0.122 0.000 1.119 152 F HN 0.402 nan 8.300 nan 0.000 0.562 153 D N 3.839 124.485 120.400 0.410 0.000 2.488 153 D HA -0.033 4.574 4.640 -0.056 0.000 0.238 153 D C 0.424 176.777 176.300 0.088 0.000 1.138 153 D CA 0.266 54.389 54.000 0.204 0.000 0.873 153 D CB 0.537 41.412 40.800 0.125 0.000 1.183 153 D HN 0.347 nan 8.370 nan 0.000 0.458 154 K N 1.437 121.716 120.400 -0.201 0.000 2.380 154 K HA 0.150 4.436 4.320 -0.056 0.000 0.267 154 K C 0.140 176.501 176.600 -0.398 0.000 0.990 154 K CA -0.143 55.703 56.287 -0.736 0.000 0.946 154 K CB 0.562 32.688 32.500 -0.624 0.000 0.937 154 K HN 0.308 nan 8.250 nan 0.000 0.491 155 L N 2.598 123.532 121.223 -0.482 0.000 2.325 155 L HA 0.250 4.556 4.340 -0.056 0.000 0.279 155 L C 0.380 177.298 176.870 0.080 0.000 1.054 155 L CA -0.939 53.836 54.840 -0.108 0.000 0.804 155 L CB 0.825 42.818 42.059 -0.110 0.000 1.200 155 L HN 0.501 nan 8.230 nan 0.000 0.436 156 N N 2.062 120.851 118.700 0.148 0.000 2.518 156 N HA 0.220 4.927 4.740 -0.056 0.000 0.283 156 N C -0.447 175.230 175.510 0.279 0.000 1.119 156 N CA -0.450 52.690 53.050 0.151 0.000 0.983 156 N CB 1.405 39.926 38.487 0.057 0.000 1.139 156 N HN 0.470 nan 8.380 nan 0.000 0.465 157 K N 0.609 121.103 120.400 0.157 0.000 2.295 157 K HA 0.041 4.327 4.320 -0.056 0.000 0.270 157 K C 0.676 177.352 176.600 0.126 0.000 1.011 157 K CA -0.358 55.952 56.287 0.038 0.000 0.953 157 K CB 1.214 33.663 32.500 -0.084 0.000 0.956 157 K HN 0.472 nan 8.250 nan 0.000 0.477 158 W N 0.000 121.312 121.300 0.019 0.000 2.388 158 W HA 0.000 4.661 4.660 0.002 0.000 0.303 158 W CA 0.000 57.387 57.345 0.070 0.000 1.226 158 W CB 0.000 29.547 29.460 0.146 0.000 1.126 158 W HN 0.000 nan 8.180 nan 0.000 0.535