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 2ekn_1_C DATA FIRST_RESID 13 DATA SEQUENCE VKMVEIGYKD VVFRKAVAKG RIKLKPETVK LIKEGKIEKG NVLATAQIAG DATA SEQUENCE ILAVKRTPEL IPLCHPIPIT GVDITFDFGE DYIEVTCEVR AYYKTGVEME DATA SEQUENCE ALTGVTVALL AIWDMVKAVE KDEKGQYPYT RIENVHVVEK VKTHN 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.090 176.094 -0.006 0.000 1.182 13 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 13 V CB 0.000 31.818 31.823 -0.009 0.000 1.184 14 K N 4.218 124.614 120.400 -0.006 0.000 2.551 14 K HA 0.594 4.914 4.320 0.000 0.000 0.269 14 K C -1.372 175.217 176.600 -0.018 0.000 0.949 14 K CA -1.008 55.274 56.287 -0.008 0.000 0.849 14 K CB 2.520 35.024 32.500 0.007 0.000 1.411 14 K HN 0.723 nan 8.250 nan 0.000 0.432 15 M N 3.470 123.046 119.600 -0.040 0.000 2.264 15 M HA 0.110 4.590 4.480 0.000 0.000 0.340 15 M C -0.734 175.569 176.300 0.005 0.000 1.420 15 M CA -0.657 54.585 55.300 -0.098 0.000 1.254 15 M CB 0.351 32.839 32.600 -0.186 0.000 1.575 15 M HN 0.392 nan 8.290 nan 0.000 0.452 16 V N 4.393 124.352 119.914 0.074 0.000 2.644 16 V HA -0.098 4.022 4.120 0.000 0.000 0.305 16 V C 0.497 176.741 176.094 0.249 0.000 1.053 16 V CA 0.233 62.625 62.300 0.153 0.000 1.186 16 V CB 0.054 31.964 31.823 0.146 0.000 0.895 16 V HN 0.728 nan 8.190 nan 0.000 0.490 17 E N 4.826 125.132 120.200 0.177 0.000 2.366 17 E HA 0.154 4.504 4.350 0.000 0.000 0.266 17 E C 0.519 177.137 176.600 0.030 0.000 1.015 17 E CA 0.273 56.768 56.400 0.158 0.000 0.906 17 E CB 0.427 30.241 29.700 0.190 0.000 0.979 17 E HN 0.595 nan 8.360 nan 0.000 0.443 18 I N 1.222 121.696 120.570 -0.160 0.000 4.442 18 I HA 0.444 4.614 4.170 0.000 0.000 0.331 18 I C 1.396 177.176 176.117 -0.562 0.000 1.364 18 I CA -0.175 60.827 61.300 -0.497 0.000 1.207 18 I CB 0.576 38.238 38.000 -0.563 0.000 1.298 18 I HN 0.523 nan 8.210 nan 0.000 0.463 19 G N 2.427 111.055 108.800 -0.286 0.000 2.450 19 G HA2 -0.318 3.642 3.960 0.000 0.000 0.220 19 G HA3 -0.318 3.642 3.960 0.000 0.000 0.220 19 G C 1.432 176.228 174.900 -0.174 0.000 1.130 19 G CA 1.582 46.573 45.100 -0.182 0.000 0.760 19 G HN 0.754 nan 8.290 nan 0.000 0.557 20 Y N 0.516 120.781 120.300 -0.059 0.000 2.516 20 Y HA 0.392 4.942 4.550 0.000 0.000 0.291 20 Y C 1.215 177.081 175.900 -0.057 0.000 1.131 20 Y CA -0.597 57.476 58.100 -0.045 0.000 1.281 20 Y CB -0.257 38.185 38.460 -0.029 0.000 1.013 20 Y HN -0.037 nan 8.280 nan 0.000 0.554 21 K N 1.924 121.991 120.400 -0.555 0.000 2.276 21 K HA 0.022 4.342 4.320 0.000 0.000 0.259 21 K C -0.326 176.165 176.600 -0.182 0.000 1.001 21 K CA -0.364 55.724 56.287 -0.332 0.000 0.927 21 K CB 0.316 32.521 32.500 -0.491 0.000 0.969 21 K HN 0.156 nan 8.250 nan 0.000 0.490 22 D N 0.800 121.145 120.400 -0.092 0.000 2.362 22 D HA 0.053 4.693 4.640 0.000 0.000 0.242 22 D C -0.401 175.830 176.300 -0.115 0.000 1.132 22 D CA -0.136 53.839 54.000 -0.041 0.000 0.907 22 D CB 1.104 41.944 40.800 0.068 0.000 1.195 22 D HN 0.007 nan 8.370 nan 0.000 0.429 23 V N 2.427 122.310 119.914 -0.052 0.000 2.368 23 V HA 0.216 4.336 4.120 0.000 0.000 0.266 23 V C 0.484 176.604 176.094 0.043 0.000 1.045 23 V CA -0.351 61.938 62.300 -0.020 0.000 0.899 23 V CB 0.876 32.733 31.823 0.056 0.000 1.006 23 V HN 0.350 nan 8.190 nan 0.000 0.470 24 V N 2.759 122.658 119.914 -0.025 0.000 3.074 24 V HA 0.673 4.793 4.120 0.000 0.000 0.314 24 V C -0.560 175.457 176.094 -0.127 0.000 1.117 24 V CA -1.196 61.060 62.300 -0.072 0.000 1.014 24 V CB 1.971 33.582 31.823 -0.353 0.000 1.057 24 V HN 0.522 nan 8.190 nan 0.000 0.438 25 F N 3.543 123.193 119.950 -0.498 0.000 2.538 25 F HA 0.608 5.135 4.527 0.000 0.000 0.371 25 F C 0.407 175.941 175.800 -0.443 0.000 1.087 25 F CA -0.171 57.242 58.000 -0.979 0.000 1.250 25 F CB 0.334 38.754 39.000 -0.967 0.000 1.110 25 F HN 0.578 nan 8.300 nan 0.000 0.570 26 R N 5.776 125.566 120.500 -1.184 0.000 2.670 26 R HA 0.448 4.788 4.340 0.000 0.000 0.289 26 R C -1.174 174.463 176.300 -1.105 0.000 0.965 26 R CA -1.094 54.477 56.100 -0.882 0.000 0.899 26 R CB 2.276 32.316 30.300 -0.433 0.000 1.173 26 R HN 0.722 nan 8.270 nan 0.000 0.456 27 K N 1.113 121.073 120.400 -0.733 0.000 2.498 27 K HA 0.681 5.001 4.320 0.000 0.000 0.254 27 K C -1.934 174.519 176.600 -0.245 0.000 0.933 27 K CA -0.522 55.487 56.287 -0.463 0.000 0.806 27 K CB 2.418 34.712 32.500 -0.343 0.000 1.301 27 K HN 0.737 nan 8.250 nan 0.000 0.432 28 A N 2.666 125.387 122.820 -0.165 0.000 2.455 28 A HA 0.637 4.957 4.320 0.000 0.000 0.300 28 A C -1.625 175.901 177.584 -0.096 0.000 1.040 28 A CA -0.652 51.313 52.037 -0.119 0.000 0.697 28 A CB 1.870 20.802 19.000 -0.113 0.000 1.265 28 A HN 0.320 nan 8.150 nan 0.000 0.407 29 V N 1.223 121.083 119.914 -0.090 0.000 2.487 29 V HA 0.785 4.905 4.120 0.000 0.000 0.298 29 V C 0.303 176.318 176.094 -0.131 0.000 1.028 29 V CA -0.119 62.123 62.300 -0.097 0.000 0.860 29 V CB 1.384 33.160 31.823 -0.078 0.000 0.991 29 V HN 1.444 nan 8.190 nan 0.000 0.427 30 A N 5.005 127.734 122.820 -0.151 0.000 2.380 30 A HA 0.950 5.270 4.320 0.000 0.000 0.315 30 A C -0.635 176.803 177.584 -0.243 0.000 1.101 30 A CA -0.778 51.133 52.037 -0.210 0.000 0.771 30 A CB 1.750 20.661 19.000 -0.148 0.000 1.287 30 A HN 0.767 nan 8.150 nan 0.000 0.436 31 K N -0.209 119.965 120.400 -0.377 0.000 2.482 31 K HA 0.735 5.055 4.320 0.000 0.000 0.257 31 K C -0.452 176.048 176.600 -0.167 0.000 0.969 31 K CA -0.596 55.530 56.287 -0.269 0.000 0.842 31 K CB 2.855 35.200 32.500 -0.258 0.000 1.359 31 K HN 1.106 nan 8.250 nan 0.000 0.441 32 G N 1.015 109.789 108.800 -0.043 0.000 2.646 32 G HA2 0.530 4.491 3.960 0.000 0.000 0.291 32 G HA3 0.530 4.491 3.960 0.000 0.000 0.291 32 G C -1.634 173.285 174.900 0.033 0.000 1.445 32 G CA -0.731 44.382 45.100 0.022 0.000 0.814 32 G HN 0.410 nan 8.290 nan 0.000 0.495 33 R N -0.540 119.979 120.500 0.033 0.000 2.795 33 R HA 0.660 5.000 4.340 0.000 0.000 0.275 33 R C -1.242 175.085 176.300 0.044 0.000 0.981 33 R CA -0.875 55.244 56.100 0.032 0.000 0.917 33 R CB 3.040 33.296 30.300 -0.073 0.000 1.202 33 R HN 0.488 nan 8.270 nan 0.000 0.469 34 I N 1.942 122.551 120.570 0.064 0.000 2.418 34 I HA 0.310 4.480 4.170 0.000 0.000 0.287 34 I C -0.754 175.375 176.117 0.020 0.000 1.008 34 I CA -0.894 60.418 61.300 0.021 0.000 1.104 34 I CB 1.109 39.112 38.000 0.006 0.000 1.264 34 I HN 0.292 nan 8.210 nan 0.000 0.438 35 K N 8.398 128.784 120.400 -0.024 0.000 2.312 35 K HA 0.494 4.814 4.320 0.000 0.000 0.287 35 K C -0.932 175.630 176.600 -0.064 0.000 1.062 35 K CA -0.179 56.115 56.287 0.012 0.000 0.934 35 K CB 1.103 33.609 32.500 0.011 0.000 1.027 35 K HN 0.583 nan 8.250 nan 0.000 0.478 36 L N 1.650 122.863 121.223 -0.017 0.000 2.327 36 L HA 0.444 4.784 4.340 0.000 0.000 0.258 36 L C 0.150 177.003 176.870 -0.028 0.000 1.024 36 L CA -1.240 53.566 54.840 -0.057 0.000 0.825 36 L CB 1.696 43.721 42.059 -0.057 0.000 1.386 36 L HN 0.357 nan 8.230 nan 0.000 0.417 37 K N 1.186 121.559 120.400 -0.045 0.000 2.355 37 K HA 0.117 4.437 4.320 0.000 0.000 0.270 37 K C -1.793 174.778 176.600 -0.049 0.000 1.003 37 K CA -1.270 54.975 56.287 -0.069 0.000 0.957 37 K CB 0.608 33.057 32.500 -0.084 0.000 0.939 37 K HN 0.218 nan 8.250 nan 0.000 0.482 38 P HA -0.184 nan 4.420 nan 0.000 0.218 38 P C 0.290 177.566 177.300 -0.039 0.000 1.148 38 P CA 1.296 64.371 63.100 -0.042 0.000 0.822 38 P CB 0.275 31.948 31.700 -0.046 0.000 0.784 39 E N -1.516 118.657 120.200 -0.045 0.000 2.150 39 E HA -0.104 4.246 4.350 0.000 0.000 0.193 39 E C 1.890 178.474 176.600 -0.027 0.000 0.985 39 E CA 1.355 57.733 56.400 -0.038 0.000 0.814 39 E CB -1.017 28.659 29.700 -0.039 0.000 0.752 39 E HN 0.222 nan 8.360 nan 0.000 0.466 40 T N -0.036 114.504 114.554 -0.023 0.000 2.812 40 T HA -0.090 4.260 4.350 0.000 0.000 0.264 40 T C 1.993 176.697 174.700 0.007 0.000 1.042 40 T CA 1.011 63.105 62.100 -0.010 0.000 1.140 40 T CB -0.197 68.662 68.868 -0.015 0.000 0.870 40 T HN -0.020 nan 8.240 nan 0.000 0.445 41 V N 1.672 121.595 119.914 0.015 0.000 2.392 41 V HA -0.202 3.918 4.120 0.000 0.000 0.249 41 V C 2.427 178.536 176.094 0.026 0.000 1.059 41 V CA 1.596 63.939 62.300 0.072 0.000 1.051 41 V CB -0.516 31.348 31.823 0.069 0.000 0.658 41 V HN 0.478 nan 8.190 nan 0.000 0.455 42 K N -0.175 120.209 120.400 -0.026 0.000 2.025 42 K HA -0.090 4.230 4.320 0.000 0.000 0.207 42 K C 2.130 178.693 176.600 -0.062 0.000 1.049 42 K CA 1.314 57.562 56.287 -0.066 0.000 0.933 42 K CB -0.338 32.127 32.500 -0.058 0.000 0.714 42 K HN 0.349 nan 8.250 nan 0.000 0.438 43 L N 0.929 122.132 121.223 -0.034 0.000 2.079 43 L HA -0.212 4.128 4.340 0.000 0.000 0.210 43 L C 2.353 179.207 176.870 -0.027 0.000 1.081 43 L CA 1.150 55.973 54.840 -0.028 0.000 0.752 43 L CB -0.460 41.591 42.059 -0.013 0.000 0.896 43 L HN 0.194 nan 8.230 nan 0.000 0.433 44 I N -0.340 120.227 120.570 -0.005 0.000 2.133 44 I HA -0.303 3.867 4.170 0.000 0.000 0.238 44 I C 2.603 178.692 176.117 -0.046 0.000 1.074 44 I CA 1.347 62.656 61.300 0.016 0.000 1.342 44 I CB -0.328 37.741 38.000 0.115 0.000 1.053 44 I HN 0.166 nan 8.210 nan 0.000 0.404 45 K N 0.691 121.001 120.400 -0.151 0.000 2.127 45 K HA -0.233 4.087 4.320 0.000 0.000 0.208 45 K C 1.614 178.097 176.600 -0.194 0.000 1.047 45 K CA 1.765 57.847 56.287 -0.341 0.000 0.927 45 K CB -0.087 32.151 32.500 -0.437 0.000 0.716 45 K HN 0.439 nan 8.250 nan 0.000 0.450 46 E N -0.945 119.180 120.200 -0.125 0.000 2.479 46 E HA 0.063 4.413 4.350 0.000 0.000 0.193 46 E C 0.459 177.023 176.600 -0.060 0.000 1.049 46 E CA 0.238 56.586 56.400 -0.088 0.000 0.870 46 E CB 0.605 30.263 29.700 -0.071 0.000 0.944 46 E HN 0.418 nan 8.360 nan 0.000 0.492 47 G N 2.606 111.374 108.800 -0.053 0.000 2.314 47 G HA2 -0.328 3.632 3.960 0.000 0.000 0.292 47 G HA3 -0.328 3.632 3.960 0.000 0.000 0.292 47 G C 0.405 175.290 174.900 -0.024 0.000 1.059 47 G CA 0.580 45.660 45.100 -0.034 0.000 0.982 47 G HN 0.251 nan 8.290 nan 0.000 0.505 48 K N -0.684 119.702 120.400 -0.023 0.000 2.414 48 K HA 0.282 4.602 4.320 0.000 0.000 0.204 48 K C 0.781 177.377 176.600 -0.007 0.000 1.026 48 K CA -0.563 55.715 56.287 -0.016 0.000 1.108 48 K CB 0.788 33.276 32.500 -0.020 0.000 0.855 48 K HN 0.336 nan 8.250 nan 0.000 0.517 49 I N 2.478 123.047 120.570 -0.003 0.000 2.396 49 I HA -0.001 4.169 4.170 0.000 0.000 0.289 49 I C 1.423 177.546 176.117 0.010 0.000 1.056 49 I CA 0.318 61.623 61.300 0.007 0.000 1.365 49 I CB 1.010 39.017 38.000 0.011 0.000 1.407 49 I HN 0.134 nan 8.210 nan 0.000 0.509 50 E N 4.828 125.036 120.200 0.014 0.000 2.118 50 E HA -0.233 4.117 4.350 0.000 0.000 0.195 50 E C 1.720 178.331 176.600 0.018 0.000 0.992 50 E CA 1.212 57.621 56.400 0.015 0.000 0.804 50 E CB 0.096 29.806 29.700 0.017 0.000 0.741 50 E HN 0.476 nan 8.360 nan 0.000 0.458 51 K N -0.148 120.267 120.400 0.025 0.000 2.280 51 K HA -0.060 4.260 4.320 0.000 0.000 0.202 51 K C 0.736 177.349 176.600 0.021 0.000 1.047 51 K CA 0.886 57.190 56.287 0.028 0.000 0.942 51 K CB 0.183 32.706 32.500 0.039 0.000 0.739 51 K HN 0.214 nan 8.250 nan 0.000 0.457 52 G N 0.022 108.831 108.800 0.016 0.000 2.315 52 G HA2 -0.179 3.781 3.960 0.000 0.000 0.296 52 G HA3 -0.179 3.781 3.960 0.000 0.000 0.296 52 G C -1.604 173.299 174.900 0.005 0.000 1.289 52 G CA -0.748 44.359 45.100 0.011 0.000 0.996 52 G HN 0.129 nan 8.290 nan 0.000 0.487 53 N N 0.856 119.558 118.700 0.003 0.000 2.406 53 N HA 0.205 4.945 4.740 0.000 0.000 0.269 53 N C 1.848 177.351 175.510 -0.012 0.000 1.210 53 N CA 0.581 53.627 53.050 -0.005 0.000 0.966 53 N CB 1.020 39.508 38.487 0.001 0.000 1.293 53 N HN 0.457 nan 8.380 nan 0.000 0.491 54 V N 4.685 124.583 119.914 -0.027 0.000 2.255 54 V HA -0.270 3.850 4.120 0.000 0.000 0.247 54 V C 2.356 178.387 176.094 -0.105 0.000 1.051 54 V CA 1.513 63.786 62.300 -0.045 0.000 1.018 54 V CB -0.399 31.395 31.823 -0.047 0.000 0.641 54 V HN 0.631 nan 8.190 nan 0.000 0.445 55 L N -0.068 121.036 121.223 -0.198 0.000 2.056 55 L HA -0.118 4.222 4.340 0.000 0.000 0.207 55 L C 2.740 179.575 176.870 -0.058 0.000 1.078 55 L CA 1.546 56.145 54.840 -0.401 0.000 0.749 55 L CB -0.896 40.836 42.059 -0.545 0.000 0.901 55 L HN 0.375 nan 8.230 nan 0.000 0.433 56 A N -0.269 122.554 122.820 0.004 0.000 1.930 56 A HA -0.165 4.155 4.320 0.000 0.000 0.217 56 A C 2.359 179.989 177.584 0.076 0.000 1.175 56 A CA 2.167 54.245 52.037 0.068 0.000 0.627 56 A CB -0.785 18.241 19.000 0.043 0.000 0.815 56 A HN 0.364 nan 8.150 nan 0.000 0.443 57 T N 0.222 114.805 114.554 0.049 0.000 2.777 57 T HA 0.014 4.364 4.350 0.000 0.000 0.266 57 T C 2.224 176.974 174.700 0.083 0.000 1.040 57 T CA 1.474 63.606 62.100 0.054 0.000 1.141 57 T CB -0.388 68.502 68.868 0.037 0.000 0.868 57 T HN 0.577 nan 8.240 nan 0.000 0.444 58 A N 1.292 124.179 122.820 0.112 0.000 1.930 58 A HA -0.138 4.182 4.320 0.000 0.000 0.217 58 A C 2.296 180.009 177.584 0.216 0.000 1.175 58 A CA 1.354 53.499 52.037 0.180 0.000 0.627 58 A CB -0.583 18.573 19.000 0.260 0.000 0.815 58 A HN 0.513 nan 8.150 nan 0.000 0.443 59 Q N -0.659 119.306 119.800 0.275 0.000 2.050 59 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 59 Q C 2.038 178.093 176.000 0.092 0.000 0.980 59 Q CA 1.373 57.288 55.803 0.187 0.000 0.840 59 Q CB -0.274 28.591 28.738 0.212 0.000 0.898 59 Q HN 0.598 nan 8.270 nan 0.000 0.424 60 I N 0.647 121.267 120.570 0.084 0.000 2.179 60 I HA -0.217 3.953 4.170 0.000 0.000 0.242 60 I C 2.406 178.548 176.117 0.041 0.000 1.088 60 I CA 1.280 62.611 61.300 0.052 0.000 1.357 60 I CB -1.623 36.404 38.000 0.045 0.000 1.051 60 I HN 0.119 nan 8.210 nan 0.000 0.409 61 A N 1.072 123.921 122.820 0.049 0.000 1.908 61 A HA -0.143 4.177 4.320 0.000 0.000 0.218 61 A C 2.518 180.119 177.584 0.028 0.000 1.181 61 A CA 2.082 54.142 52.037 0.037 0.000 0.627 61 A CB -1.382 17.645 19.000 0.046 0.000 0.818 61 A HN 0.437 nan 8.150 nan 0.000 0.445 62 G N -0.203 108.617 108.800 0.034 0.000 2.402 62 G HA2 -0.159 3.801 3.960 0.000 0.000 0.216 62 G HA3 -0.159 3.801 3.960 0.000 0.000 0.216 62 G C 1.534 176.433 174.900 -0.002 0.000 1.162 62 G CA 1.079 46.185 45.100 0.011 0.000 0.777 62 G HN 0.479 nan 8.290 nan 0.000 0.539 63 I N 0.340 120.913 120.570 0.004 0.000 2.226 63 I HA -0.116 4.054 4.170 0.000 0.000 0.245 63 I C 2.668 178.784 176.117 -0.002 0.000 1.100 63 I CA 0.681 61.980 61.300 -0.002 0.000 1.374 63 I CB -0.158 37.846 38.000 0.006 0.000 1.057 63 I HN 0.120 nan 8.210 nan 0.000 0.413 64 L N 0.323 121.548 121.223 0.003 0.000 2.093 64 L HA -0.162 4.178 4.340 0.000 0.000 0.208 64 L C 2.822 179.688 176.870 -0.005 0.000 1.085 64 L CA 1.121 55.961 54.840 -0.000 0.000 0.755 64 L CB -0.678 41.384 42.059 0.004 0.000 0.904 64 L HN 0.232 nan 8.230 nan 0.000 0.435 65 A N -0.265 122.552 122.820 -0.005 0.000 1.902 65 A HA -0.144 4.176 4.320 0.000 0.000 0.217 65 A C 2.356 179.931 177.584 -0.015 0.000 1.181 65 A CA 1.599 53.631 52.037 -0.009 0.000 0.623 65 A CB -0.783 18.212 19.000 -0.007 0.000 0.818 65 A HN 0.170 nan 8.150 nan 0.000 0.443 66 V N 0.308 120.211 119.914 -0.018 0.000 2.282 66 V HA -0.318 3.802 4.120 0.000 0.000 0.249 66 V C 2.419 178.499 176.094 -0.023 0.000 1.057 66 V CA 2.492 64.778 62.300 -0.024 0.000 1.032 66 V CB -0.656 31.151 31.823 -0.027 0.000 0.645 66 V HN 0.571 nan 8.190 nan 0.000 0.447 67 K N -0.578 119.810 120.400 -0.020 0.000 2.283 67 K HA -0.073 4.247 4.320 0.000 0.000 0.202 67 K C 2.106 178.693 176.600 -0.021 0.000 1.048 67 K CA 0.681 56.955 56.287 -0.022 0.000 0.948 67 K CB -0.091 32.398 32.500 -0.018 0.000 0.742 67 K HN 0.300 nan 8.250 nan 0.000 0.458 68 R N 0.077 120.566 120.500 -0.018 0.000 2.300 68 R HA 0.062 4.402 4.340 0.000 0.000 0.199 68 R C 1.694 177.983 176.300 -0.018 0.000 0.920 68 R CA 0.497 56.587 56.100 -0.017 0.000 1.046 68 R CB -0.200 30.091 30.300 -0.014 0.000 0.984 68 R HN 0.159 nan 8.270 nan 0.000 0.493 69 T N 2.241 116.784 114.554 -0.019 0.000 2.649 69 T HA -0.129 4.221 4.350 0.000 0.000 0.268 69 T C -0.959 173.731 174.700 -0.017 0.000 1.036 69 T CA 1.790 63.879 62.100 -0.018 0.000 1.157 69 T CB -0.961 67.896 68.868 -0.017 0.000 0.861 69 T HN 0.279 nan 8.240 nan 0.000 0.445 70 P HA -0.043 nan 4.420 nan 0.000 0.222 70 P C 1.006 178.291 177.300 -0.025 0.000 1.147 70 P CA 1.125 64.213 63.100 -0.019 0.000 0.790 70 P CB -0.017 31.674 31.700 -0.016 0.000 0.780 71 E N -0.546 119.641 120.200 -0.022 0.000 2.230 71 E HA 0.029 4.379 4.350 0.000 0.000 0.192 71 E C 2.093 178.680 176.600 -0.022 0.000 0.987 71 E CA 0.510 56.897 56.400 -0.022 0.000 0.841 71 E CB -0.203 29.486 29.700 -0.019 0.000 0.783 71 E HN 0.296 nan 8.360 nan 0.000 0.481 72 L N 0.341 121.551 121.223 -0.021 0.000 2.221 72 L HA 0.158 4.498 4.340 0.000 0.000 0.202 72 L C 0.982 177.839 176.870 -0.022 0.000 1.074 72 L CA 0.298 55.125 54.840 -0.021 0.000 0.795 72 L CB 0.242 42.289 42.059 -0.020 0.000 0.960 72 L HN 0.002 nan 8.230 nan 0.000 0.458 73 I N 0.777 121.334 120.570 -0.022 0.000 2.306 73 I HA 0.149 4.319 4.170 0.000 0.000 0.288 73 I C -1.467 174.632 176.117 -0.030 0.000 1.036 73 I CA -1.780 59.507 61.300 -0.022 0.000 1.221 73 I CB 1.145 39.135 38.000 -0.016 0.000 1.385 73 I HN -0.162 nan 8.210 nan 0.000 0.472 74 P HA -0.244 nan 4.420 nan 0.000 0.221 74 P C 1.232 178.494 177.300 -0.062 0.000 1.160 74 P CA 1.515 64.591 63.100 -0.040 0.000 0.933 74 P CB 0.146 31.827 31.700 -0.032 0.000 0.793 75 L N -2.519 118.667 121.223 -0.062 0.000 2.612 75 L HA 0.055 4.395 4.340 0.000 0.000 0.230 75 L C 0.670 177.453 176.870 -0.144 0.000 1.140 75 L CA 0.033 54.812 54.840 -0.101 0.000 0.896 75 L CB -1.121 40.902 42.059 -0.061 0.000 1.065 75 L HN -0.004 nan 8.230 nan 0.000 0.447 76 C N -0.281 118.968 119.300 -0.085 0.000 2.605 76 C HA 0.252 4.712 4.460 0.000 0.000 0.404 76 C C 0.879 175.820 174.990 -0.082 0.000 1.284 76 C CA -0.580 58.422 59.018 -0.026 0.000 2.199 76 C CB -0.320 27.425 27.740 0.009 0.000 2.647 76 C HN 0.385 nan 8.230 nan 0.000 0.604 77 H N 2.585 121.665 119.070 0.017 0.000 2.482 77 H HA 0.383 4.939 4.556 0.000 0.000 0.344 77 H C -1.993 173.338 175.328 0.005 0.000 1.151 77 H CA -1.123 54.945 56.048 0.032 0.000 1.300 77 H CB 0.122 29.938 29.762 0.090 0.000 1.494 77 H HN 0.493 nan 8.280 nan 0.000 0.542 78 P HA 0.177 nan 4.420 nan 0.000 0.276 78 P C -0.609 176.633 177.300 -0.097 0.000 1.230 78 P CA 0.220 63.319 63.100 -0.002 0.000 0.776 78 P CB 0.998 32.692 31.700 -0.011 0.000 0.888 79 I N 4.739 125.205 120.570 -0.173 0.000 2.582 79 I HA 0.248 4.418 4.170 0.000 0.000 0.292 79 I C -2.055 173.874 176.117 -0.312 0.000 1.066 79 I CA -2.552 58.526 61.300 -0.371 0.000 1.053 79 I CB 2.941 40.830 38.000 -0.185 0.000 1.241 79 I HN 0.162 nan 8.210 nan 0.000 0.421 80 P HA 0.160 nan 4.420 nan 0.000 0.249 80 P C -0.304 176.934 177.300 -0.102 0.000 1.737 80 P CA -0.195 62.781 63.100 -0.207 0.000 1.128 80 P CB -0.308 31.275 31.700 -0.195 0.000 1.942 81 I N 3.248 123.770 120.570 -0.079 0.000 2.741 81 I HA -0.059 4.111 4.170 0.000 0.000 0.288 81 I C 1.902 178.021 176.117 0.003 0.000 1.192 81 I CA 0.864 62.143 61.300 -0.035 0.000 1.426 81 I CB 0.071 38.050 38.000 -0.035 0.000 1.367 81 I HN 0.287 nan 8.210 nan 0.000 0.563 82 T N 1.670 116.249 114.554 0.041 0.000 3.022 82 T HA 0.392 4.742 4.350 0.000 0.000 0.250 82 T C 0.665 175.404 174.700 0.064 0.000 1.060 82 T CA 0.193 62.337 62.100 0.073 0.000 1.013 82 T CB 0.507 69.463 68.868 0.148 0.000 0.982 82 T HN 0.810 nan 8.240 nan 0.000 0.508 83 G N -0.031 108.798 108.800 0.049 0.000 2.616 83 G HA2 0.521 4.481 3.960 0.000 0.000 0.294 83 G HA3 0.521 4.481 3.960 0.000 0.000 0.294 83 G C -2.142 172.768 174.900 0.018 0.000 1.489 83 G CA -0.572 44.551 45.100 0.039 0.000 0.836 83 G HN 0.313 nan 8.290 nan 0.000 0.527 84 V N 1.216 121.134 119.914 0.007 0.000 2.777 84 V HA 0.566 4.686 4.120 0.000 0.000 0.306 84 V C -1.582 174.502 176.094 -0.016 0.000 1.112 84 V CA -0.972 61.321 62.300 -0.012 0.000 0.917 84 V CB 2.288 34.100 31.823 -0.018 0.000 1.018 84 V HN 0.755 nan 8.190 nan 0.000 0.426 85 D N 4.267 124.648 120.400 -0.033 0.000 2.629 85 D HA 0.623 5.263 4.640 0.000 0.000 0.250 85 D C -0.916 175.329 176.300 -0.091 0.000 1.126 85 D CA -0.157 53.816 54.000 -0.045 0.000 0.852 85 D CB 2.950 43.730 40.800 -0.033 0.000 1.335 85 D HN 0.354 nan 8.370 nan 0.000 0.518 86 I N 1.931 122.426 120.570 -0.125 0.000 2.418 86 I HA 0.238 4.409 4.170 0.000 0.000 0.287 86 I C 0.131 176.011 176.117 -0.394 0.000 1.008 86 I CA -0.408 60.743 61.300 -0.249 0.000 1.104 86 I CB 1.989 39.857 38.000 -0.220 0.000 1.264 86 I HN 0.276 nan 8.210 nan 0.000 0.438 87 T N 2.047 116.301 114.554 -0.500 0.000 2.916 87 T HA 0.733 5.083 4.350 0.000 0.000 0.292 87 T C -0.742 173.520 174.700 -0.730 0.000 1.055 87 T CA -0.703 61.104 62.100 -0.488 0.000 1.009 87 T CB 1.880 70.647 68.868 -0.168 0.000 1.118 87 T HN 0.140 nan 8.240 nan 0.000 0.497 88 F N -0.199 119.738 119.950 -0.022 0.000 2.561 88 F HA 0.659 5.186 4.527 0.000 0.000 0.321 88 F C -0.011 175.752 175.800 -0.063 0.000 1.065 88 F CA -0.949 56.993 58.000 -0.096 0.000 0.934 88 F CB 1.987 40.871 39.000 -0.194 0.000 1.215 88 F HN 0.489 nan 8.300 nan 0.000 0.471 89 D N 1.562 122.001 120.400 0.065 0.000 2.863 89 D HA 0.298 4.938 4.640 0.000 0.000 0.245 89 D C -1.297 174.974 176.300 -0.047 0.000 1.211 89 D CA -0.234 53.818 54.000 0.088 0.000 0.888 89 D CB 2.143 43.012 40.800 0.115 0.000 1.483 89 D HN 0.169 nan 8.370 nan 0.000 0.533 90 F N 0.955 120.906 119.950 0.002 0.000 2.404 90 F HA 0.513 5.040 4.527 0.000 0.000 0.345 90 F C 1.318 176.922 175.800 -0.327 0.000 1.110 90 F CA -0.110 57.808 58.000 -0.138 0.000 1.130 90 F CB 1.746 40.683 39.000 -0.105 0.000 1.129 90 F HN 0.223 nan 8.300 nan 0.000 0.500 91 G N 1.673 110.105 108.800 -0.615 0.000 2.667 91 G HA2 0.322 4.282 3.960 0.000 0.000 0.310 91 G HA3 0.322 4.282 3.960 0.000 0.000 0.310 91 G C 0.242 174.849 174.900 -0.488 0.000 1.259 91 G CA -0.406 44.087 45.100 -1.012 0.000 1.019 91 G HN 0.550 nan 8.290 nan 0.000 0.496 92 E N -0.526 119.503 120.200 -0.285 0.000 2.077 92 E HA -0.116 4.234 4.350 0.000 0.000 0.193 92 E C 0.934 177.483 176.600 -0.085 0.000 0.989 92 E CA 1.934 58.267 56.400 -0.111 0.000 0.800 92 E CB 0.175 29.855 29.700 -0.032 0.000 0.746 92 E HN 0.480 nan 8.360 nan 0.000 0.452 93 D N -1.302 119.062 120.400 -0.060 0.000 2.819 93 D HA 0.097 4.737 4.640 0.000 0.000 0.326 93 D C -0.614 175.760 176.300 0.123 0.000 1.408 93 D CA -0.626 53.390 54.000 0.027 0.000 0.811 93 D CB -0.687 40.152 40.800 0.064 0.000 1.148 93 D HN 0.273 nan 8.370 nan 0.000 0.457 94 Y N -2.274 118.033 120.300 0.012 0.000 2.741 94 Y HA 0.601 5.151 4.550 0.000 0.000 0.339 94 Y C -2.236 173.643 175.900 -0.036 0.000 1.226 94 Y CA -1.617 56.474 58.100 -0.016 0.000 1.072 94 Y CB 0.883 39.336 38.460 -0.012 0.000 1.331 94 Y HN -0.143 nan 8.280 nan 0.000 0.453 95 I N 2.032 122.694 120.570 0.153 0.000 2.499 95 I HA 0.332 4.502 4.170 0.000 0.000 0.288 95 I C -1.058 175.152 176.117 0.156 0.000 1.048 95 I CA -0.680 60.590 61.300 -0.050 0.000 1.062 95 I CB 2.148 39.995 38.000 -0.254 0.000 1.238 95 I HN 0.746 nan 8.210 nan 0.000 0.426 96 E N 5.880 126.185 120.200 0.174 0.000 2.156 96 E HA 0.535 4.885 4.350 0.000 0.000 0.279 96 E C -1.493 175.141 176.600 0.058 0.000 0.965 96 E CA -0.582 55.904 56.400 0.143 0.000 0.789 96 E CB 1.651 31.460 29.700 0.182 0.000 1.098 96 E HN 0.325 nan 8.360 nan 0.000 0.397 97 V N 3.803 123.725 119.914 0.013 0.000 2.483 97 V HA 0.379 4.499 4.120 0.000 0.000 0.295 97 V C -0.157 175.850 176.094 -0.146 0.000 1.035 97 V CA -0.585 61.649 62.300 -0.110 0.000 0.896 97 V CB 1.960 33.743 31.823 -0.067 0.000 0.986 97 V HN 0.755 nan 8.190 nan 0.000 0.447 98 T N 3.263 117.681 114.554 -0.226 0.000 2.812 98 T HA 0.373 4.723 4.350 0.000 0.000 0.282 98 T C -0.806 173.777 174.700 -0.195 0.000 0.990 98 T CA -0.288 61.706 62.100 -0.176 0.000 0.960 98 T CB 1.215 70.001 68.868 -0.136 0.000 0.948 98 T HN 0.813 nan 8.240 nan 0.000 0.438 99 C N 4.260 123.469 119.300 -0.152 0.000 2.340 99 C HA 0.653 5.113 4.460 0.000 0.000 0.323 99 C C -0.199 174.730 174.990 -0.103 0.000 1.260 99 C CA -0.561 58.380 59.018 -0.130 0.000 1.464 99 C CB -0.214 27.460 27.740 -0.110 0.000 2.156 99 C HN 1.039 nan 8.230 nan 0.000 0.476 100 E N 4.510 124.659 120.200 -0.085 0.000 2.158 100 E HA 0.701 5.051 4.350 0.000 0.000 0.271 100 E C -1.422 175.146 176.600 -0.053 0.000 0.911 100 E CA -0.421 55.940 56.400 -0.065 0.000 0.767 100 E CB 1.615 31.289 29.700 -0.044 0.000 1.120 100 E HN 0.621 nan 8.360 nan 0.000 0.405 101 V N 4.711 124.588 119.914 -0.062 0.000 2.680 101 V HA 0.587 4.707 4.120 0.000 0.000 0.309 101 V C -0.257 175.789 176.094 -0.079 0.000 1.052 101 V CA -0.762 61.503 62.300 -0.058 0.000 0.908 101 V CB 1.899 33.682 31.823 -0.067 0.000 1.001 101 V HN 0.725 nan 8.190 nan 0.000 0.431 102 R N 1.989 122.460 120.500 -0.048 0.000 2.795 102 R HA 0.937 5.277 4.340 0.000 0.000 0.275 102 R C -0.997 175.279 176.300 -0.041 0.000 0.981 102 R CA -0.638 55.421 56.100 -0.069 0.000 0.917 102 R CB 2.460 32.850 30.300 0.150 0.000 1.202 102 R HN 0.911 nan 8.270 nan 0.000 0.469 103 A N 1.195 123.944 122.820 -0.120 0.000 2.597 103 A HA 0.468 4.788 4.320 0.000 0.000 0.292 103 A C -2.145 175.423 177.584 -0.027 0.000 1.057 103 A CA -0.614 51.418 52.037 -0.007 0.000 0.674 103 A CB 1.166 20.150 19.000 -0.027 0.000 1.278 103 A HN 0.652 nan 8.150 nan 0.000 0.416 104 Y N 1.272 121.648 120.300 0.127 0.000 2.854 104 Y HA 0.617 5.167 4.550 0.000 0.000 0.330 104 Y C -0.628 175.388 175.900 0.193 0.000 1.037 104 Y CA 0.155 58.348 58.100 0.156 0.000 1.263 104 Y CB 0.743 39.302 38.460 0.164 0.000 1.120 104 Y HN 0.734 nan 8.280 nan 0.000 0.532 105 Y N 0.377 120.695 120.300 0.031 0.000 2.896 105 Y HA 0.343 4.893 4.550 0.000 0.000 0.317 105 Y C 0.390 176.240 175.900 -0.083 0.000 1.444 105 Y CA -1.890 56.200 58.100 -0.016 0.000 1.084 105 Y CB 1.399 39.834 38.460 -0.041 0.000 1.382 105 Y HN 0.220 nan 8.280 nan 0.000 0.471 106 K N 0.090 119.989 120.400 -0.835 0.000 2.426 106 K HA 0.162 4.482 4.320 0.000 0.000 0.193 106 K C -0.287 176.055 176.600 -0.430 0.000 1.028 106 K CA 0.667 56.564 56.287 -0.650 0.000 1.047 106 K CB 0.483 32.472 32.500 -0.852 0.000 0.821 106 K HN 0.376 nan 8.250 nan 0.000 0.513 107 T N 0.044 114.443 114.554 -0.258 0.000 2.991 107 T HA 0.378 4.728 4.350 0.000 0.000 0.303 107 T C 0.095 174.750 174.700 -0.076 0.000 1.015 107 T CA -0.662 61.335 62.100 -0.172 0.000 1.007 107 T CB 1.232 69.965 68.868 -0.225 0.000 1.034 107 T HN 0.274 nan 8.240 nan 0.000 0.446 108 G N 1.431 110.171 108.800 -0.101 0.000 3.077 108 G HA2 0.243 4.203 3.960 0.000 0.000 0.259 108 G HA3 0.243 4.203 3.960 0.000 0.000 0.259 108 G C 0.838 175.693 174.900 -0.075 0.000 1.268 108 G CA 0.427 45.464 45.100 -0.105 0.000 0.944 108 G HN 1.506 nan 8.290 nan 0.000 0.632 109 V N -2.270 117.586 119.914 -0.098 0.000 2.991 109 V HA 0.308 4.428 4.120 0.000 0.000 0.355 109 V C 1.358 177.409 176.094 -0.072 0.000 1.384 109 V CA 0.646 62.899 62.300 -0.078 0.000 1.171 109 V CB 0.353 32.116 31.823 -0.099 0.000 1.190 109 V HN 0.805 nan 8.190 nan 0.000 0.540 110 E N 0.356 120.517 120.200 -0.065 0.000 2.106 110 E HA -0.183 4.167 4.350 0.000 0.000 0.192 110 E C 1.698 178.271 176.600 -0.045 0.000 0.984 110 E CA 1.314 57.679 56.400 -0.058 0.000 0.806 110 E CB -0.303 29.367 29.700 -0.050 0.000 0.750 110 E HN 0.498 nan 8.360 nan 0.000 0.458 111 M N 0.996 120.578 119.600 -0.030 0.000 2.229 111 M HA -0.052 4.428 4.480 0.000 0.000 0.264 111 M C 1.799 178.083 176.300 -0.027 0.000 1.063 111 M CA 1.377 56.664 55.300 -0.022 0.000 1.114 111 M CB -0.790 31.806 32.600 -0.007 0.000 1.387 111 M HN 0.031 nan 8.290 nan 0.000 0.420 112 E N 0.640 120.822 120.200 -0.031 0.000 2.072 112 E HA -0.024 4.326 4.350 0.000 0.000 0.191 112 E C 2.160 178.733 176.600 -0.044 0.000 0.985 112 E CA 1.565 57.944 56.400 -0.034 0.000 0.801 112 E CB -0.499 29.178 29.700 -0.038 0.000 0.750 112 E HN 0.494 nan 8.360 nan 0.000 0.452 113 A N 0.359 123.146 122.820 -0.055 0.000 1.930 113 A HA -0.090 4.230 4.320 0.000 0.000 0.217 113 A C 2.154 179.699 177.584 -0.065 0.000 1.175 113 A CA 0.943 52.940 52.037 -0.066 0.000 0.627 113 A CB -0.552 18.399 19.000 -0.080 0.000 0.815 113 A HN 0.196 nan 8.150 nan 0.000 0.443 114 L N -0.893 120.297 121.223 -0.055 0.000 2.093 114 L HA -0.122 4.218 4.340 0.000 0.000 0.208 114 L C 2.739 179.588 176.870 -0.035 0.000 1.085 114 L CA 1.617 56.428 54.840 -0.048 0.000 0.755 114 L CB -0.687 41.351 42.059 -0.036 0.000 0.904 114 L HN 0.314 nan 8.230 nan 0.000 0.435 115 T N -0.469 114.067 114.554 -0.030 0.000 2.777 115 T HA -0.117 4.233 4.350 0.000 0.000 0.266 115 T C 1.834 176.520 174.700 -0.023 0.000 1.040 115 T CA 1.347 63.433 62.100 -0.023 0.000 1.141 115 T CB -0.493 68.362 68.868 -0.022 0.000 0.868 115 T HN 0.548 nan 8.240 nan 0.000 0.444 116 G N 0.609 109.391 108.800 -0.031 0.000 2.418 116 G HA2 -0.161 3.799 3.960 0.000 0.000 0.217 116 G HA3 -0.161 3.799 3.960 0.000 0.000 0.217 116 G C 1.726 176.607 174.900 -0.033 0.000 1.158 116 G CA 0.684 45.765 45.100 -0.032 0.000 0.771 116 G HN 0.407 nan 8.290 nan 0.000 0.545 117 V N 0.738 120.624 119.914 -0.046 0.000 2.358 117 V HA -0.146 3.974 4.120 0.000 0.000 0.246 117 V C 3.138 179.226 176.094 -0.009 0.000 1.047 117 V CA 2.684 64.956 62.300 -0.046 0.000 1.035 117 V CB -0.550 31.231 31.823 -0.069 0.000 0.658 117 V HN 0.420 nan 8.190 nan 0.000 0.452 118 T N -0.266 114.285 114.554 -0.006 0.000 2.708 118 T HA -0.172 4.178 4.350 0.000 0.000 0.266 118 T C 1.823 176.537 174.700 0.023 0.000 1.037 118 T CA 1.875 63.982 62.100 0.012 0.000 1.146 118 T CB -0.257 68.612 68.868 0.001 0.000 0.865 118 T HN 0.355 nan 8.240 nan 0.000 0.435 119 V N 1.598 121.519 119.914 0.012 0.000 2.515 119 V HA -0.090 4.030 4.120 0.000 0.000 0.250 119 V C 2.828 178.948 176.094 0.042 0.000 1.058 119 V CA 1.388 63.698 62.300 0.018 0.000 1.064 119 V CB -1.181 30.646 31.823 0.007 0.000 0.675 119 V HN 0.510 nan 8.190 nan 0.000 0.461 120 A N 0.036 122.885 122.820 0.048 0.000 1.902 120 A HA -0.147 4.173 4.320 0.000 0.000 0.217 120 A C 2.214 179.870 177.584 0.121 0.000 1.181 120 A CA 1.724 53.815 52.037 0.089 0.000 0.623 120 A CB -0.487 18.558 19.000 0.074 0.000 0.818 120 A HN 0.500 nan 8.150 nan 0.000 0.443 121 L N -0.723 120.563 121.223 0.105 0.000 2.056 121 L HA -0.146 4.194 4.340 0.000 0.000 0.207 121 L C 2.522 179.494 176.870 0.170 0.000 1.078 121 L CA 0.917 55.837 54.840 0.133 0.000 0.749 121 L CB -0.474 41.656 42.059 0.118 0.000 0.901 121 L HN 0.362 nan 8.230 nan 0.000 0.433 122 L N -0.512 120.788 121.223 0.128 0.000 2.083 122 L HA -0.189 4.151 4.340 0.000 0.000 0.209 122 L C 2.837 179.775 176.870 0.113 0.000 1.083 122 L CA 1.093 55.996 54.840 0.106 0.000 0.752 122 L CB -0.699 41.365 42.059 0.008 0.000 0.899 122 L HN 0.247 nan 8.230 nan 0.000 0.433 123 A N 0.176 123.053 122.820 0.094 0.000 1.930 123 A HA -0.146 4.174 4.320 0.000 0.000 0.217 123 A C 2.211 179.860 177.584 0.109 0.000 1.175 123 A CA 1.283 53.371 52.037 0.085 0.000 0.627 123 A CB -0.548 18.497 19.000 0.074 0.000 0.815 123 A HN 0.342 nan 8.150 nan 0.000 0.443 124 I N -1.958 118.687 120.570 0.126 0.000 2.179 124 I HA -0.259 3.911 4.170 0.000 0.000 0.242 124 I C 2.518 178.725 176.117 0.150 0.000 1.088 124 I CA 1.227 62.587 61.300 0.100 0.000 1.357 124 I CB -0.355 37.690 38.000 0.075 0.000 1.051 124 I HN 0.650 nan 8.210 nan 0.000 0.409 125 W N 2.426 123.716 121.300 -0.017 0.000 2.335 125 W HA -0.292 4.369 4.660 0.000 0.000 0.311 125 W C 2.223 178.714 176.519 -0.048 0.000 1.213 125 W CA 2.354 59.671 57.345 -0.047 0.000 1.274 125 W CB -0.764 28.642 29.460 -0.091 0.000 1.148 125 W HN 0.279 nan 8.180 nan 0.000 0.498 126 D N -0.536 120.021 120.400 0.262 0.000 2.123 126 D HA -0.235 4.405 4.640 0.000 0.000 0.196 126 D C 2.242 178.623 176.300 0.134 0.000 0.992 126 D CA 2.105 56.190 54.000 0.141 0.000 0.833 126 D CB -0.361 40.473 40.800 0.058 0.000 0.954 126 D HN -0.125 nan 8.370 nan 0.000 0.455 127 M N 0.106 119.774 119.600 0.113 0.000 2.374 127 M HA -0.027 4.453 4.480 0.000 0.000 0.264 127 M C 1.885 178.236 176.300 0.085 0.000 1.067 127 M CA 0.742 56.090 55.300 0.080 0.000 1.103 127 M CB -0.454 32.178 32.600 0.054 0.000 1.402 127 M HN 0.212 nan 8.290 nan 0.000 0.444 128 V N -2.293 117.686 119.914 0.108 0.000 3.528 128 V HA 0.054 4.174 4.120 0.000 0.000 0.294 128 V C 1.824 178.008 176.094 0.149 0.000 1.404 128 V CA 0.058 62.412 62.300 0.090 0.000 1.065 128 V CB -0.772 31.072 31.823 0.035 0.000 0.904 128 V HN 0.414 nan 8.190 nan 0.000 0.435 129 K N 2.487 123.030 120.400 0.237 0.000 2.127 129 K HA -0.131 4.189 4.320 0.000 0.000 0.208 129 K C 2.014 178.807 176.600 0.322 0.000 1.047 129 K CA 2.120 58.641 56.287 0.391 0.000 0.927 129 K CB -0.813 31.923 32.500 0.393 0.000 0.716 129 K HN 0.509 nan 8.250 nan 0.000 0.450 130 A N 1.717 124.649 122.820 0.187 0.000 1.969 130 A HA -0.069 4.251 4.320 0.000 0.000 0.218 130 A C 2.358 179.997 177.584 0.092 0.000 1.169 130 A CA 1.631 53.741 52.037 0.122 0.000 0.635 130 A CB -0.497 18.553 19.000 0.084 0.000 0.810 130 A HN 0.328 nan 8.150 nan 0.000 0.445 131 V N -4.277 115.692 119.914 0.091 0.000 3.471 131 V HA 0.152 4.272 4.120 0.000 0.000 0.258 131 V C 1.577 177.712 176.094 0.068 0.000 1.192 131 V CA 1.016 63.351 62.300 0.059 0.000 1.116 131 V CB -0.136 31.708 31.823 0.036 0.000 0.792 131 V HN 0.292 nan 8.190 nan 0.000 0.459 132 E N 2.198 122.471 120.200 0.121 0.000 2.250 132 E HA 0.042 4.392 4.350 0.000 0.000 0.192 132 E C 1.069 177.777 176.600 0.180 0.000 0.986 132 E CA 0.461 56.949 56.400 0.147 0.000 0.849 132 E CB 0.112 29.895 29.700 0.139 0.000 0.797 132 E HN 0.892 nan 8.360 nan 0.000 0.482 133 K N 2.315 122.780 120.400 0.108 0.000 2.230 133 K HA 0.041 4.361 4.320 0.000 0.000 0.253 133 K C 0.167 176.725 176.600 -0.070 0.000 1.008 133 K CA -0.257 55.915 56.287 -0.192 0.000 0.910 133 K CB 0.510 32.814 32.500 -0.326 0.000 0.994 133 K HN -0.251 nan 8.250 nan 0.000 0.495 134 D N -0.572 119.767 120.400 -0.101 0.000 2.549 134 D HA -0.032 4.608 4.640 0.000 0.000 0.270 134 D C 0.722 176.999 176.300 -0.038 0.000 1.181 134 D CA -0.575 53.415 54.000 -0.017 0.000 1.070 134 D CB 0.458 41.273 40.800 0.025 0.000 1.154 134 D HN 0.760 nan 8.370 nan 0.000 0.602 135 E N -0.536 119.657 120.200 -0.011 0.000 2.267 135 E HA -0.205 4.145 4.350 0.000 0.000 0.197 135 E C 0.871 177.456 176.600 -0.026 0.000 0.998 135 E CA 0.827 57.218 56.400 -0.014 0.000 0.830 135 E CB -0.200 29.499 29.700 -0.002 0.000 0.751 135 E HN 0.147 nan 8.360 nan 0.000 0.491 136 K N 0.090 120.468 120.400 -0.037 0.000 2.417 136 K HA 0.118 4.438 4.320 0.000 0.000 0.196 136 K C 1.043 177.602 176.600 -0.069 0.000 1.023 136 K CA 0.588 56.850 56.287 -0.042 0.000 1.122 136 K CB 0.643 33.122 32.500 -0.034 0.000 0.850 136 K HN 0.379 nan 8.250 nan 0.000 0.521 137 G N 1.715 110.452 108.800 -0.104 0.000 2.155 137 G HA2 -0.255 3.705 3.960 0.000 0.000 0.257 137 G HA3 -0.255 3.705 3.960 0.000 0.000 0.257 137 G C 0.134 174.857 174.900 -0.295 0.000 0.983 137 G CA 0.366 45.368 45.100 -0.163 0.000 0.676 137 G HN 0.262 nan 8.290 nan 0.000 0.528 138 Q N -1.294 118.344 119.800 -0.270 0.000 2.169 138 Q HA 0.634 4.974 4.340 0.000 0.000 0.234 138 Q C -0.434 175.304 176.000 -0.436 0.000 0.980 138 Q CA -0.582 55.063 55.803 -0.263 0.000 0.941 138 Q CB 0.565 29.250 28.738 -0.089 0.000 1.199 138 Q HN 0.383 nan 8.270 nan 0.000 0.496 139 Y N -0.319 120.044 120.300 0.105 0.000 2.495 139 Y HA 0.249 4.799 4.550 0.000 0.000 0.362 139 Y C -1.590 174.334 175.900 0.040 0.000 0.956 139 Y CA -1.706 56.478 58.100 0.141 0.000 1.127 139 Y CB 0.607 39.269 38.460 0.337 0.000 1.173 139 Y HN 0.478 nan 8.280 nan 0.000 0.639 140 P HA -0.170 nan 4.420 nan 0.000 0.218 140 P C 0.547 177.605 177.300 -0.403 0.000 1.148 140 P CA 1.778 64.697 63.100 -0.302 0.000 0.822 140 P CB 0.114 31.455 31.700 -0.598 0.000 0.784 141 Y N -2.079 118.257 120.300 0.061 0.000 2.481 141 Y HA 0.176 4.726 4.550 0.000 0.000 0.258 141 Y C 0.931 176.807 175.900 -0.039 0.000 1.103 141 Y CA 0.141 58.251 58.100 0.016 0.000 1.287 141 Y CB -0.841 37.620 38.460 0.002 0.000 1.108 141 Y HN -0.249 nan 8.280 nan 0.000 0.529 142 T N 3.794 118.372 114.554 0.040 0.000 2.856 142 T HA 0.576 4.926 4.350 0.000 0.000 0.292 142 T C -0.134 174.390 174.700 -0.293 0.000 0.980 142 T CA -0.675 61.243 62.100 -0.304 0.000 1.091 142 T CB 0.855 69.268 68.868 -0.760 0.000 0.936 142 T HN 0.337 nan 8.240 nan 0.000 0.503 143 R N 1.279 121.590 120.500 -0.315 0.000 2.709 143 R HA 0.587 4.927 4.340 0.000 0.000 0.270 143 R C -1.976 174.344 176.300 0.033 0.000 1.038 143 R CA -0.942 55.154 56.100 -0.006 0.000 0.872 143 R CB 0.873 31.221 30.300 0.080 0.000 1.259 143 R HN 0.482 nan 8.270 nan 0.000 0.473 144 I N 1.871 122.558 120.570 0.195 0.000 2.377 144 I HA 0.383 4.553 4.170 0.000 0.000 0.293 144 I C -0.227 175.944 176.117 0.091 0.000 0.987 144 I CA -0.382 61.007 61.300 0.148 0.000 1.185 144 I CB 1.742 39.870 38.000 0.213 0.000 1.341 144 I HN 0.804 nan 8.210 nan 0.000 0.455 145 E N 4.210 124.440 120.200 0.051 0.000 2.454 145 E HA 0.342 4.692 4.350 0.000 0.000 0.279 145 E C -0.479 176.136 176.600 0.024 0.000 1.029 145 E CA -1.035 55.383 56.400 0.029 0.000 0.831 145 E CB 0.932 30.634 29.700 0.004 0.000 1.405 145 E HN 0.417 nan 8.360 nan 0.000 0.463 146 N N -0.415 118.296 118.700 0.018 0.000 2.714 146 N HA -0.156 4.585 4.740 0.000 0.000 0.252 146 N C -1.396 174.221 175.510 0.178 0.000 1.014 146 N CA 0.692 53.763 53.050 0.035 0.000 0.735 146 N CB -0.937 37.530 38.487 -0.033 0.000 0.924 146 N HN 0.412 nan 8.380 nan 0.000 0.540 147 V N 3.300 123.291 119.914 0.129 0.000 2.405 147 V HA 0.305 4.425 4.120 0.000 0.000 0.264 147 V C 0.614 176.803 176.094 0.159 0.000 1.048 147 V CA -0.031 62.336 62.300 0.111 0.000 0.966 147 V CB 0.672 32.525 31.823 0.049 0.000 1.015 147 V HN 0.543 nan 8.190 nan 0.000 0.477 148 H N 2.889 121.945 119.070 -0.022 0.000 2.990 148 H HA 0.580 5.136 4.556 0.000 0.000 0.343 148 H C -1.362 173.951 175.328 -0.025 0.000 1.270 148 H CA -1.169 54.866 56.048 -0.022 0.000 1.118 148 H CB 1.637 31.385 29.762 -0.023 0.000 1.861 148 H HN 0.190 nan 8.280 nan 0.000 0.544 149 V N 2.481 122.372 119.914 -0.038 0.000 2.408 149 V HA 0.033 4.153 4.120 0.000 0.000 0.267 149 V C 1.443 177.505 176.094 -0.052 0.000 1.047 149 V CA -0.340 61.906 62.300 -0.090 0.000 0.937 149 V CB 0.872 32.676 31.823 -0.032 0.000 0.999 149 V HN 0.664 nan 8.190 nan 0.000 0.472 150 V N 4.151 123.983 119.914 -0.136 0.000 2.379 150 V HA -0.016 4.104 4.120 0.000 0.000 0.245 150 V C 0.777 176.868 176.094 -0.006 0.000 1.044 150 V CA 1.614 63.892 62.300 -0.037 0.000 1.036 150 V CB -0.593 31.183 31.823 -0.077 0.000 0.664 150 V HN 1.088 nan 8.190 nan 0.000 0.453 151 E N -0.853 119.325 120.200 -0.036 0.000 2.388 151 E HA 0.482 4.832 4.350 0.000 0.000 0.281 151 E C -1.029 175.540 176.600 -0.051 0.000 1.046 151 E CA -0.915 55.467 56.400 -0.030 0.000 0.825 151 E CB 1.937 31.625 29.700 -0.021 0.000 1.243 151 E HN 0.088 nan 8.360 nan 0.000 0.438 152 K N 1.861 122.230 120.400 -0.052 0.000 2.507 152 K HA 0.517 4.837 4.320 0.000 0.000 0.252 152 K C -1.724 174.827 176.600 -0.081 0.000 0.943 152 K CA -0.676 55.565 56.287 -0.077 0.000 0.808 152 K CB 1.992 34.452 32.500 -0.067 0.000 1.142 152 K HN 0.427 nan 8.250 nan 0.000 0.426 153 V N 3.577 123.419 119.914 -0.119 0.000 2.864 153 V HA 0.539 4.659 4.120 0.000 0.000 0.314 153 V C -1.094 174.886 176.094 -0.190 0.000 1.073 153 V CA -0.866 61.367 62.300 -0.113 0.000 0.956 153 V CB 1.912 33.694 31.823 -0.069 0.000 1.023 153 V HN 0.851 nan 8.190 nan 0.000 0.435 154 K N 0.819 121.141 120.400 -0.130 0.000 2.565 154 K HA 0.725 5.045 4.320 0.000 0.000 0.249 154 K C -1.339 175.229 176.600 -0.053 0.000 0.958 154 K CA -0.329 55.862 56.287 -0.159 0.000 0.806 154 K CB 2.308 34.715 32.500 -0.155 0.000 1.194 154 K HN 0.586 nan 8.250 nan 0.000 0.434 155 T N 1.665 116.219 114.554 0.000 0.000 2.893 155 T HA 0.299 4.649 4.350 0.000 0.000 0.291 155 T C -0.214 174.537 174.700 0.086 0.000 1.028 155 T CA -0.528 61.633 62.100 0.101 0.000 0.995 155 T CB 1.221 70.219 68.868 0.217 0.000 1.051 155 T HN 0.695 nan 8.240 nan 0.000 0.470 156 H N 2.007 121.141 119.070 0.107 0.000 2.439 156 H HA 0.281 4.837 4.556 0.000 0.000 0.299 156 H C 1.004 176.411 175.328 0.132 0.000 1.033 156 H CA 0.546 56.663 56.048 0.116 0.000 1.348 156 H CB 0.456 30.261 29.762 0.071 0.000 1.449 156 H HN 0.454 nan 8.280 nan 0.000 0.544 157 N N 0.000 118.842 118.700 0.237 0.000 1.763 157 N HA 0.000 4.740 4.740 0.000 0.000 0.220 157 N CA 0.000 53.141 53.050 0.151 0.000 0.885 157 N CB 0.000 38.545 38.487 0.096 0.000 1.341 157 N HN 0.000 nan 8.380 nan 0.000 0.667