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 3mvk_1_G DATA FIRST_RESID 3 DATA SEQUENCE KGIPKIIPPE LLKVLCEXGH GDQLVIADGN FPAESIGKNA IVVRXDGHGG DATA SEQUENCE GEILKAILTV FPLDTYVDKP ATLXEKVPGD TVATPIWDVY AGLIKEHDER DATA SEQUENCE GADAIGSLER FAFYEQAKNA YCVIASGESA QYANLILQKG VVF 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.609 176.600 0.015 0.000 0.988 3 K CA 0.000 56.294 56.287 0.012 0.000 0.838 3 K CB 0.000 32.507 32.500 0.012 0.000 1.064 4 G N 0.868 109.678 108.800 0.017 0.000 2.744 4 G HA2 0.313 4.273 3.960 -0.000 0.000 0.211 4 G HA3 0.313 4.273 3.960 -0.000 0.000 0.211 4 G C 0.648 175.561 174.900 0.022 0.000 1.143 4 G CA 0.656 45.769 45.100 0.021 0.000 0.788 4 G HN 0.531 nan 8.290 nan 0.000 0.534 5 I N 1.704 122.284 120.570 0.016 0.000 2.371 5 I HA 0.218 4.388 4.170 -0.000 0.000 0.290 5 I C -2.022 174.099 176.117 0.007 0.000 1.028 5 I CA -2.013 59.295 61.300 0.013 0.000 1.345 5 I CB 1.441 39.447 38.000 0.011 0.000 1.407 5 I HN -0.141 nan 8.210 nan 0.000 0.501 6 P HA 0.049 nan 4.420 nan 0.000 0.264 6 P C 0.709 177.998 177.300 -0.018 0.000 1.193 6 P CA 0.059 63.153 63.100 -0.009 0.000 0.763 6 P CB 0.625 32.312 31.700 -0.022 0.000 0.810 7 K N 3.722 124.113 120.400 -0.014 0.000 2.211 7 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 7 K C 1.565 178.151 176.600 -0.024 0.000 1.047 7 K CA 2.053 58.335 56.287 -0.009 0.000 0.935 7 K CB -1.434 31.068 32.500 0.003 0.000 0.728 7 K HN 0.780 nan 8.250 nan 0.000 0.452 8 I N -2.592 117.937 120.570 -0.069 0.000 2.830 8 I HA 0.198 4.368 4.170 -0.000 0.000 0.263 8 I C 0.713 176.769 176.117 -0.101 0.000 1.230 8 I CA -0.003 61.215 61.300 -0.136 0.000 1.480 8 I CB -0.098 37.669 38.000 -0.388 0.000 1.095 8 I HN 0.105 nan 8.210 nan 0.000 0.455 9 I N 5.026 125.557 120.570 -0.064 0.000 2.436 9 I HA 0.200 4.370 4.170 -0.000 0.000 0.289 9 I C -1.779 174.332 176.117 -0.009 0.000 1.083 9 I CA -1.725 59.551 61.300 -0.038 0.000 1.372 9 I CB 0.134 38.117 38.000 -0.029 0.000 1.408 9 I HN 0.073 nan 8.210 nan 0.000 0.516 10 P HA 0.216 nan 4.420 nan 0.000 0.274 10 P C -2.322 174.987 177.300 0.014 0.000 1.246 10 P CA -1.513 61.596 63.100 0.015 0.000 0.795 10 P CB 0.228 31.941 31.700 0.023 0.000 1.006 11 P HA -0.173 nan 4.420 nan 0.000 0.216 11 P C 1.564 178.875 177.300 0.019 0.000 1.150 11 P CA 1.467 64.577 63.100 0.016 0.000 0.837 11 P CB -0.004 31.705 31.700 0.015 0.000 0.786 12 E N -0.620 119.591 120.200 0.018 0.000 2.085 12 E HA -0.208 4.141 4.350 -0.000 0.000 0.194 12 E C 1.804 178.419 176.600 0.026 0.000 0.994 12 E CA 0.858 57.270 56.400 0.020 0.000 0.801 12 E CB -0.514 29.193 29.700 0.012 0.000 0.743 12 E HN 0.031 nan 8.360 nan 0.000 0.453 13 L N 0.671 121.906 121.223 0.021 0.000 2.156 13 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 13 L C 2.157 179.048 176.870 0.036 0.000 1.095 13 L CA 1.068 55.921 54.840 0.023 0.000 0.770 13 L CB -0.460 41.601 42.059 0.004 0.000 0.914 13 L HN 0.267 nan 8.230 nan 0.000 0.439 14 L N -0.065 121.175 121.223 0.029 0.000 2.046 14 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 14 L C 2.558 179.455 176.870 0.046 0.000 1.077 14 L CA 2.077 56.937 54.840 0.034 0.000 0.747 14 L CB -0.856 41.217 42.059 0.023 0.000 0.896 14 L HN 0.381 nan 8.230 nan 0.000 0.432 15 K N -1.058 119.369 120.400 0.046 0.000 2.032 15 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 15 K C 1.919 178.573 176.600 0.090 0.000 1.048 15 K CA 2.029 58.349 56.287 0.056 0.000 0.927 15 K CB -0.223 32.308 32.500 0.050 0.000 0.712 15 K HN 0.271 nan 8.250 nan 0.000 0.441 16 V N 1.743 121.725 119.914 0.114 0.000 2.287 16 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 16 V C 2.338 178.542 176.094 0.183 0.000 1.053 16 V CA 1.822 64.245 62.300 0.205 0.000 1.027 16 V CB -0.370 31.555 31.823 0.170 0.000 0.646 16 V HN 0.344 nan 8.190 nan 0.000 0.447 17 L N -0.824 120.481 121.223 0.137 0.000 2.083 17 L HA -0.237 4.102 4.340 -0.000 0.000 0.209 17 L C 2.646 179.577 176.870 0.102 0.000 1.083 17 L CA 1.669 56.609 54.840 0.166 0.000 0.752 17 L CB -0.699 41.451 42.059 0.151 0.000 0.899 17 L HN 0.494 nan 8.230 nan 0.000 0.433 18 C N 0.330 119.666 119.300 0.060 0.000 2.466 18 C HA -0.073 4.387 4.460 -0.000 0.000 0.278 18 C C 1.864 176.844 174.990 -0.016 0.000 1.288 18 C CA 0.190 59.217 59.018 0.015 0.000 1.722 18 C CB -0.814 26.935 27.740 0.016 0.000 2.017 18 C HN 0.526 nan 8.230 nan 0.000 0.488 22 H N 0.149 119.067 119.070 -0.254 0.000 3.107 22 H HA 0.333 4.889 4.556 -0.000 0.000 0.301 22 H C 1.560 176.760 175.328 -0.214 0.000 0.981 22 H CA 1.528 57.412 56.048 -0.274 0.000 1.443 22 H CB 0.149 29.709 29.762 -0.338 0.000 1.479 22 H HN 1.708 nan 8.280 nan 0.000 0.564 23 G N 4.268 112.974 108.800 -0.157 0.000 2.234 23 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.235 23 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.235 23 G C 0.090 174.936 174.900 -0.089 0.000 0.997 23 G CA 0.096 45.080 45.100 -0.194 0.000 0.623 23 G HN 0.644 nan 8.290 nan 0.000 0.514 24 D N 1.486 121.841 120.400 -0.075 0.000 2.423 24 D HA 0.424 5.063 4.640 -0.000 0.000 0.238 24 D C 0.774 177.118 176.300 0.073 0.000 1.142 24 D CA 0.686 54.670 54.000 -0.026 0.000 0.884 24 D CB 0.579 41.324 40.800 -0.091 0.000 1.199 24 D HN 0.544 nan 8.370 nan 0.000 0.438 25 Q N 0.442 120.298 119.800 0.093 0.000 2.345 25 Q HA 0.588 4.928 4.340 -0.000 0.000 0.268 25 Q C -0.731 175.331 176.000 0.103 0.000 1.054 25 Q CA -1.032 54.831 55.803 0.099 0.000 0.835 25 Q CB 2.178 30.930 28.738 0.025 0.000 1.339 25 Q HN 0.310 nan 8.270 nan 0.000 0.447 26 L N -1.711 119.532 121.223 0.033 0.000 2.333 26 L HA 0.855 5.195 4.340 -0.000 0.000 0.263 26 L C -1.031 175.777 176.870 -0.103 0.000 1.014 26 L CA -1.011 53.810 54.840 -0.032 0.000 0.820 26 L CB 1.328 43.334 42.059 -0.088 0.000 1.352 26 L HN 0.294 nan 8.230 nan 0.000 0.421 27 V N 2.344 122.196 119.914 -0.103 0.000 2.448 27 V HA 0.476 4.595 4.120 -0.000 0.000 0.295 27 V C 0.036 176.036 176.094 -0.157 0.000 1.025 27 V CA -0.354 61.863 62.300 -0.139 0.000 0.859 27 V CB 1.519 33.256 31.823 -0.143 0.000 0.988 27 V HN 0.665 nan 8.190 nan 0.000 0.431 28 I N 4.558 125.023 120.570 -0.174 0.000 2.322 28 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 28 I C 0.694 176.706 176.117 -0.175 0.000 1.060 28 I CA 0.004 61.212 61.300 -0.154 0.000 1.309 28 I CB 1.081 38.980 38.000 -0.168 0.000 1.415 28 I HN 0.692 nan 8.210 nan 0.000 0.492 29 A N 5.574 128.285 122.820 -0.182 0.000 2.290 29 A HA 0.443 4.763 4.320 -0.000 0.000 0.310 29 A C -0.190 177.359 177.584 -0.058 0.000 1.202 29 A CA -0.788 51.077 52.037 -0.288 0.000 0.837 29 A CB 0.408 19.293 19.000 -0.191 0.000 1.139 29 A HN 0.771 nan 8.150 nan 0.000 0.509 30 D N 1.766 122.156 120.400 -0.018 0.000 2.384 30 D HA 0.292 4.932 4.640 -0.000 0.000 0.244 30 D C 1.318 177.681 176.300 0.105 0.000 1.251 30 D CA 0.225 54.263 54.000 0.064 0.000 0.961 30 D CB 0.247 41.083 40.800 0.060 0.000 1.116 30 D HN 0.341 nan 8.370 nan 0.000 0.484 31 G N -0.513 108.331 108.800 0.073 0.000 2.448 31 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.219 31 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.219 31 G C 1.214 176.157 174.900 0.071 0.000 1.127 31 G CA 0.449 45.587 45.100 0.064 0.000 0.766 31 G HN 0.603 nan 8.290 nan 0.000 0.552 32 N N -1.159 117.585 118.700 0.073 0.000 2.412 32 N HA 0.170 4.909 4.740 -0.000 0.000 0.184 32 N C 0.072 175.648 175.510 0.110 0.000 1.101 32 N CA -0.475 52.607 53.050 0.054 0.000 0.881 32 N CB 0.142 38.625 38.487 -0.006 0.000 0.969 32 N HN 0.290 nan 8.380 nan 0.000 0.459 33 F N 2.686 122.644 119.950 0.012 0.000 2.471 33 F HA 0.218 4.745 4.527 -0.000 0.000 0.353 33 F C -1.759 174.066 175.800 0.043 0.000 1.113 33 F CA -2.430 55.606 58.000 0.061 0.000 1.262 33 F CB 0.699 39.754 39.000 0.092 0.000 1.146 33 F HN 0.009 nan 8.300 nan 0.000 0.578 34 P HA 0.151 nan 4.420 nan 0.000 0.237 34 P C -0.263 176.939 177.300 -0.164 0.000 1.788 34 P CA 0.196 63.104 63.100 -0.320 0.000 1.061 34 P CB 0.331 31.742 31.700 -0.482 0.000 1.967 35 A N 2.762 125.672 122.820 0.149 0.000 1.930 35 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 35 A C 2.096 179.760 177.584 0.133 0.000 1.175 35 A CA 1.158 53.380 52.037 0.308 0.000 0.627 35 A CB -0.444 18.718 19.000 0.269 0.000 0.815 35 A HN 0.239 nan 8.150 nan 0.000 0.443 36 E N 0.455 120.687 120.200 0.054 0.000 2.107 36 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 36 E C 2.500 179.099 176.600 -0.003 0.000 0.982 36 E CA 1.493 57.906 56.400 0.021 0.000 0.809 36 E CB -0.444 29.260 29.700 0.006 0.000 0.756 36 E HN 0.760 nan 8.360 nan 0.000 0.459 37 S N 1.072 116.749 115.700 -0.038 0.000 2.357 37 S HA -0.060 4.410 4.470 -0.000 0.000 0.221 37 S C 2.097 176.668 174.600 -0.049 0.000 1.031 37 S CA 0.438 58.602 58.200 -0.060 0.000 0.982 37 S CB -0.292 62.845 63.200 -0.105 0.000 0.853 37 S HN 0.040 nan 8.310 nan 0.000 0.458 38 I N 2.799 123.333 120.570 -0.059 0.000 2.264 38 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 38 I C 2.409 178.569 176.117 0.071 0.000 1.111 38 I CA 1.579 62.887 61.300 0.014 0.000 1.382 38 I CB -1.902 36.158 38.000 0.100 0.000 1.060 38 I HN 0.544 nan 8.210 nan 0.000 0.418 39 G N 0.129 108.974 108.800 0.075 0.000 3.314 39 G HA2 0.064 4.024 3.960 -0.000 0.000 0.238 39 G HA3 0.064 4.024 3.960 -0.000 0.000 0.238 39 G C 1.673 176.580 174.900 0.012 0.000 1.184 39 G CA 0.639 45.771 45.100 0.054 0.000 0.806 39 G HN 0.444 nan 8.290 nan 0.000 0.536 40 K N 1.051 121.454 120.400 0.005 0.000 2.103 40 K HA -0.100 4.220 4.320 -0.000 0.000 0.207 40 K C 1.646 178.238 176.600 -0.014 0.000 1.048 40 K CA 1.521 57.803 56.287 -0.008 0.000 0.930 40 K CB -0.494 32.000 32.500 -0.011 0.000 0.716 40 K HN 0.385 nan 8.250 nan 0.000 0.444 41 N N -0.259 118.435 118.700 -0.011 0.000 2.251 41 N HA 0.331 5.071 4.740 -0.000 0.000 0.217 41 N C -0.106 175.380 175.510 -0.040 0.000 1.124 41 N CA 0.593 53.632 53.050 -0.018 0.000 0.843 41 N CB 0.864 39.348 38.487 -0.004 0.000 1.024 41 N HN 0.613 nan 8.380 nan 0.000 0.501 42 A N 0.009 122.796 122.820 -0.055 0.000 2.414 42 A HA 0.725 5.045 4.320 -0.000 0.000 0.278 42 A C -0.439 177.058 177.584 -0.145 0.000 1.228 42 A CA -0.588 51.381 52.037 -0.114 0.000 0.857 42 A CB 0.933 19.890 19.000 -0.072 0.000 1.389 42 A HN 0.096 nan 8.150 nan 0.000 0.452 43 I N 1.028 121.459 120.570 -0.232 0.000 2.312 43 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 43 I C -0.801 175.256 176.117 -0.101 0.000 1.031 43 I CA -0.322 60.868 61.300 -0.183 0.000 1.293 43 I CB 1.294 39.132 38.000 -0.270 0.000 1.403 43 I HN 0.199 nan 8.210 nan 0.000 0.484 44 V N 7.743 127.625 119.914 -0.054 0.000 2.370 44 V HA 0.308 4.428 4.120 -0.000 0.000 0.279 44 V C 0.083 176.170 176.094 -0.012 0.000 1.029 44 V CA -0.639 61.650 62.300 -0.019 0.000 0.870 44 V CB 1.647 33.474 31.823 0.006 0.000 0.984 44 V HN 0.373 nan 8.190 nan 0.000 0.451 45 V N 6.319 126.230 119.914 -0.006 0.000 2.370 45 V HA 0.528 4.648 4.120 -0.000 0.000 0.283 45 V C 0.409 176.514 176.094 0.019 0.000 1.023 45 V CA -0.899 61.403 62.300 0.003 0.000 0.857 45 V CB 1.545 33.368 31.823 -0.001 0.000 0.985 45 V HN 0.777 nan 8.190 nan 0.000 0.443 49 G N -0.394 108.287 108.800 -0.198 0.000 3.088 49 G HA2 0.048 4.008 3.960 -0.000 0.000 0.212 49 G HA3 0.048 4.008 3.960 -0.000 0.000 0.212 49 G C 0.168 174.812 174.900 -0.427 0.000 1.173 49 G CA 0.319 45.224 45.100 -0.325 0.000 0.779 49 G HN 0.197 nan 8.290 nan 0.000 0.540 50 H N -0.524 118.556 119.070 0.016 0.000 2.622 50 H HA 0.508 5.064 4.556 -0.000 0.000 0.363 50 H C 0.395 175.740 175.328 0.028 0.000 1.151 50 H CA -0.530 55.530 56.048 0.020 0.000 1.184 50 H CB 1.691 31.463 29.762 0.018 0.000 1.643 50 H HN 0.104 nan 8.280 nan 0.000 0.531 51 G N -0.153 108.749 108.800 0.169 0.000 2.562 51 G HA2 0.294 4.254 3.960 -0.000 0.000 0.275 51 G HA3 0.294 4.254 3.960 -0.000 0.000 0.275 51 G C 1.029 176.011 174.900 0.137 0.000 1.196 51 G CA -0.058 45.114 45.100 0.119 0.000 0.908 51 G HN 0.635 nan 8.290 nan 0.000 0.524 52 G N -0.252 108.643 108.800 0.159 0.000 2.418 52 G HA2 0.017 3.976 3.960 -0.000 0.000 0.217 52 G HA3 0.017 3.976 3.960 -0.000 0.000 0.217 52 G C 1.721 176.814 174.900 0.322 0.000 1.158 52 G CA 1.450 46.706 45.100 0.259 0.000 0.771 52 G HN 0.914 nan 8.290 nan 0.000 0.545 53 G N 1.360 110.332 108.800 0.287 0.000 2.418 53 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 53 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 53 G C 1.642 176.627 174.900 0.142 0.000 1.158 53 G CA 1.284 46.534 45.100 0.250 0.000 0.771 53 G HN 0.650 nan 8.290 nan 0.000 0.545 54 E N 0.227 120.487 120.200 0.100 0.000 2.106 54 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 54 E C 2.385 178.986 176.600 0.003 0.000 0.984 54 E CA 0.627 57.057 56.400 0.050 0.000 0.806 54 E CB -0.363 29.366 29.700 0.049 0.000 0.750 54 E HN 0.490 nan 8.360 nan 0.000 0.458 55 I N 0.811 121.386 120.570 0.009 0.000 2.179 55 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 55 I C 2.571 178.651 176.117 -0.062 0.000 1.088 55 I CA 0.685 61.959 61.300 -0.044 0.000 1.357 55 I CB -0.221 37.763 38.000 -0.026 0.000 1.051 55 I HN 0.140 nan 8.210 nan 0.000 0.409 56 L N 1.255 122.454 121.223 -0.041 0.000 2.042 56 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 56 L C 2.480 179.325 176.870 -0.041 0.000 1.076 56 L CA 1.930 56.716 54.840 -0.089 0.000 0.749 56 L CB -0.728 41.270 42.059 -0.102 0.000 0.893 56 L HN 0.113 nan 8.230 nan 0.000 0.432 57 K N -0.793 119.620 120.400 0.021 0.000 2.063 57 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 57 K C 1.951 178.561 176.600 0.018 0.000 1.048 57 K CA 1.433 57.750 56.287 0.050 0.000 0.928 57 K CB -0.227 32.314 32.500 0.068 0.000 0.713 57 K HN 0.466 nan 8.250 nan 0.000 0.442 58 A N 1.285 124.094 122.820 -0.019 0.000 1.873 58 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 58 A C 2.095 179.649 177.584 -0.050 0.000 1.186 58 A CA 1.355 53.372 52.037 -0.034 0.000 0.616 58 A CB -0.509 18.452 19.000 -0.066 0.000 0.823 58 A HN 0.335 nan 8.150 nan 0.000 0.442 59 I N -0.197 120.320 120.570 -0.088 0.000 2.226 59 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 59 I C 2.209 178.276 176.117 -0.084 0.000 1.100 59 I CA 1.142 62.371 61.300 -0.119 0.000 1.374 59 I CB -0.288 37.565 38.000 -0.246 0.000 1.057 59 I HN 0.281 nan 8.210 nan 0.000 0.413 60 L N 0.371 121.512 121.223 -0.138 0.000 2.265 60 L HA -0.173 4.167 4.340 -0.000 0.000 0.215 60 L C 2.702 179.310 176.870 -0.437 0.000 1.117 60 L CA 1.610 56.276 54.840 -0.290 0.000 0.782 60 L CB -1.006 40.819 42.059 -0.388 0.000 0.914 60 L HN 0.459 nan 8.230 nan 0.000 0.441 61 T N -2.787 111.668 114.554 -0.165 0.000 2.962 61 T HA -0.092 4.258 4.350 -0.000 0.000 0.270 61 T C 1.358 176.058 174.700 0.001 0.000 1.088 61 T CA 1.297 63.387 62.100 -0.016 0.000 1.127 61 T CB -0.212 68.692 68.868 0.060 0.000 0.883 61 T HN 0.314 nan 8.240 nan 0.000 0.493 62 V N -3.676 116.243 119.914 0.009 0.000 3.432 62 V HA 0.563 4.683 4.120 -0.000 0.000 0.298 62 V C 0.010 176.159 176.094 0.093 0.000 1.464 62 V CA -0.945 61.383 62.300 0.047 0.000 1.046 62 V CB -0.558 31.295 31.823 0.051 0.000 0.887 62 V HN 0.352 nan 8.190 nan 0.000 0.441 63 F N 4.300 124.190 119.950 -0.101 0.000 2.500 63 F HA 0.810 5.337 4.527 -0.000 0.000 0.349 63 F C -2.750 172.994 175.800 -0.094 0.000 1.127 63 F CA -2.464 55.483 58.000 -0.088 0.000 0.998 63 F CB 2.219 41.167 39.000 -0.086 0.000 1.237 63 F HN -0.039 nan 8.300 nan 0.000 0.439 64 P HA 0.183 nan 4.420 nan 0.000 0.276 64 P C -0.775 176.413 177.300 -0.187 0.000 1.235 64 P CA -0.083 62.924 63.100 -0.154 0.000 0.772 64 P CB 1.562 33.166 31.700 -0.160 0.000 0.871 65 L N 2.635 123.868 121.223 0.017 0.000 2.349 65 L HA 0.195 4.535 4.340 -0.000 0.000 0.275 65 L C 1.059 177.964 176.870 0.059 0.000 1.115 65 L CA -0.493 54.395 54.840 0.078 0.000 0.820 65 L CB 0.172 42.304 42.059 0.122 0.000 1.135 65 L HN 0.348 nan 8.230 nan 0.000 0.445 66 D N 1.407 121.853 120.400 0.076 0.000 2.434 66 D HA -0.041 4.599 4.640 -0.000 0.000 0.252 66 D C 1.074 177.486 176.300 0.186 0.000 1.185 66 D CA 0.157 54.244 54.000 0.144 0.000 0.886 66 D CB 1.153 42.051 40.800 0.162 0.000 1.148 66 D HN 0.643 nan 8.370 nan 0.000 0.483 67 T N 0.765 115.476 114.554 0.260 0.000 3.086 67 T HA 0.009 4.359 4.350 -0.000 0.000 0.250 67 T C 1.546 176.342 174.700 0.161 0.000 1.074 67 T CA 0.206 62.418 62.100 0.186 0.000 0.988 67 T CB -0.385 68.575 68.868 0.153 0.000 0.988 67 T HN 0.425 nan 8.240 nan 0.000 0.530 68 Y N 2.060 122.442 120.300 0.136 0.000 2.529 68 Y HA 0.331 4.880 4.550 -0.000 0.000 0.290 68 Y C 1.092 177.030 175.900 0.064 0.000 1.177 68 Y CA -0.604 57.570 58.100 0.123 0.000 1.305 68 Y CB 0.313 38.889 38.460 0.193 0.000 1.047 68 Y HN 0.260 nan 8.280 nan 0.000 0.522 69 V N -4.597 115.425 119.914 0.181 0.000 3.001 69 V HA 0.366 4.486 4.120 -0.000 0.000 0.314 69 V C 0.121 176.255 176.094 0.067 0.000 1.099 69 V CA -1.015 61.343 62.300 0.096 0.000 0.989 69 V CB 1.978 33.844 31.823 0.072 0.000 1.040 69 V HN -0.144 nan 8.190 nan 0.000 0.434 70 D N 0.764 121.188 120.400 0.041 0.000 2.183 70 D HA 0.017 4.657 4.640 -0.000 0.000 0.203 70 D C 0.560 176.878 176.300 0.031 0.000 0.969 70 D CA 1.473 55.491 54.000 0.030 0.000 0.842 70 D CB 0.248 41.059 40.800 0.018 0.000 0.957 70 D HN 0.644 nan 8.370 nan 0.000 0.484 71 K N 1.134 121.552 120.400 0.029 0.000 2.679 71 K HA 0.191 4.511 4.320 -0.000 0.000 0.188 71 K C -2.080 174.535 176.600 0.025 0.000 1.055 71 K CA -1.147 55.153 56.287 0.022 0.000 1.006 71 K CB 2.361 34.865 32.500 0.008 0.000 1.317 71 K HN -0.050 nan 8.250 nan 0.000 0.584 72 P HA -0.068 nan 4.420 nan 0.000 0.233 72 P C -0.048 177.275 177.300 0.038 0.000 1.167 72 P CA 0.439 63.571 63.100 0.054 0.000 0.770 72 P CB 0.372 32.123 31.700 0.085 0.000 0.837 73 A N -0.229 122.601 122.820 0.016 0.000 2.330 73 A HA 0.635 4.955 4.320 -0.000 0.000 0.327 73 A C -0.323 177.247 177.584 -0.022 0.000 1.155 73 A CA -0.217 51.811 52.037 -0.014 0.000 0.803 73 A CB 0.892 19.876 19.000 -0.026 0.000 1.208 73 A HN -0.050 nan 8.150 nan 0.000 0.477 74 T N 2.936 117.479 114.554 -0.018 0.000 2.879 74 T HA 0.546 4.896 4.350 -0.000 0.000 0.290 74 T C -0.159 174.615 174.700 0.123 0.000 0.993 74 T CA -0.224 61.889 62.100 0.021 0.000 0.975 74 T CB 0.865 69.734 68.868 0.001 0.000 0.981 74 T HN 0.495 nan 8.240 nan 0.000 0.439 78 K N 1.061 121.255 120.400 -0.343 0.000 2.382 78 K HA 0.196 4.516 4.320 -0.000 0.000 0.275 78 K C -0.058 176.421 176.600 -0.202 0.000 1.009 78 K CA -0.333 55.509 56.287 -0.742 0.000 0.970 78 K CB 0.639 32.737 32.500 -0.671 0.000 0.934 78 K HN 0.164 nan 8.250 nan 0.000 0.479 79 V N 5.029 124.939 119.914 -0.007 0.000 2.617 79 V HA -0.023 4.097 4.120 -0.000 0.000 0.304 79 V C -1.948 174.175 176.094 0.049 0.000 1.040 79 V CA -1.111 61.249 62.300 0.100 0.000 1.149 79 V CB 0.048 31.985 31.823 0.189 0.000 0.914 79 V HN 0.660 nan 8.190 nan 0.000 0.487 80 P HA 0.175 nan 4.420 nan 0.000 0.262 80 P C 0.960 178.283 177.300 0.038 0.000 1.182 80 P CA 1.562 64.683 63.100 0.035 0.000 0.761 80 P CB 0.416 32.142 31.700 0.044 0.000 0.795 81 G N 2.292 111.104 108.800 0.021 0.000 2.234 81 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.235 81 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.235 81 G C 0.142 175.057 174.900 0.024 0.000 0.997 81 G CA -0.048 45.066 45.100 0.023 0.000 0.623 81 G HN 0.623 nan 8.290 nan 0.000 0.514 82 D N 1.618 122.037 120.400 0.031 0.000 2.336 82 D HA 0.491 5.131 4.640 -0.000 0.000 0.249 82 D C 1.746 178.044 176.300 -0.003 0.000 1.213 82 D CA 0.639 54.667 54.000 0.046 0.000 0.870 82 D CB 0.841 41.715 40.800 0.123 0.000 1.076 82 D HN 0.320 nan 8.370 nan 0.000 0.483 83 T N 0.433 114.984 114.554 -0.006 0.000 3.122 83 T HA 0.079 4.429 4.350 -0.000 0.000 0.250 83 T C 1.023 175.690 174.700 -0.056 0.000 1.067 83 T CA -0.477 61.601 62.100 -0.038 0.000 0.966 83 T CB -0.128 68.724 68.868 -0.027 0.000 1.002 83 T HN 0.167 nan 8.240 nan 0.000 0.542 84 V N 2.717 122.614 119.914 -0.028 0.000 2.720 84 V HA 0.449 4.569 4.120 -0.000 0.000 0.307 84 V C 0.878 176.898 176.094 -0.123 0.000 1.071 84 V CA -0.455 61.824 62.300 -0.036 0.000 1.199 84 V CB -0.562 31.287 31.823 0.043 0.000 0.900 84 V HN 0.759 nan 8.190 nan 0.000 0.494 85 A N 5.027 127.767 122.820 -0.133 0.000 2.483 85 A HA 0.492 4.812 4.320 -0.000 0.000 0.238 85 A C 0.758 178.162 177.584 -0.300 0.000 1.070 85 A CA 0.480 52.396 52.037 -0.202 0.000 0.770 85 A CB 0.098 19.009 19.000 -0.148 0.000 1.008 85 A HN 1.584 nan 8.150 nan 0.000 0.497 86 T N -0.150 114.111 114.554 -0.489 0.000 3.585 86 T HA 0.467 4.817 4.350 -0.000 0.000 0.252 86 T C -1.882 172.469 174.700 -0.580 0.000 1.382 86 T CA -0.836 60.818 62.100 -0.745 0.000 1.584 86 T CB 0.866 68.699 68.868 -1.725 0.000 0.892 86 T HN 0.481 nan 8.240 nan 0.000 0.671 87 P HA 0.047 nan 4.420 nan 0.000 0.222 87 P C 1.485 178.687 177.300 -0.164 0.000 1.147 87 P CA 0.196 63.182 63.100 -0.190 0.000 0.790 87 P CB 0.305 31.925 31.700 -0.134 0.000 0.780 88 I N -1.557 118.877 120.570 -0.227 0.000 2.567 88 I HA -0.176 3.994 4.170 -0.000 0.000 0.257 88 I C 1.775 177.734 176.117 -0.264 0.000 1.184 88 I CA 0.914 62.029 61.300 -0.308 0.000 1.451 88 I CB -0.249 37.508 38.000 -0.405 0.000 1.089 88 I HN -0.123 nan 8.210 nan 0.000 0.441 89 W N 1.007 122.161 121.300 -0.243 0.000 2.358 89 W HA -0.192 4.467 4.660 -0.000 0.000 0.303 89 W C 2.240 178.744 176.519 -0.025 0.000 1.208 89 W CA 0.706 58.000 57.345 -0.085 0.000 1.274 89 W CB -1.315 28.135 29.460 -0.017 0.000 1.138 89 W HN 0.210 nan 8.180 nan 0.000 0.515 90 D N -0.594 119.912 120.400 0.177 0.000 2.194 90 D HA -0.089 4.551 4.640 -0.000 0.000 0.204 90 D C 2.394 178.745 176.300 0.085 0.000 0.964 90 D CA 0.952 55.022 54.000 0.117 0.000 0.846 90 D CB -0.490 40.351 40.800 0.069 0.000 0.962 90 D HN -0.078 nan 8.370 nan 0.000 0.490 91 V N 0.943 120.871 119.914 0.024 0.000 2.287 91 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 91 V C 2.130 178.317 176.094 0.156 0.000 1.053 91 V CA 1.374 63.692 62.300 0.031 0.000 1.027 91 V CB -0.639 31.149 31.823 -0.059 0.000 0.646 91 V HN 0.155 nan 8.190 nan 0.000 0.447 92 Y N 0.731 121.091 120.300 0.101 0.000 2.165 92 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 92 Y C 2.585 178.528 175.900 0.071 0.000 1.155 92 Y CA 0.814 58.963 58.100 0.081 0.000 1.164 92 Y CB -1.483 37.026 38.460 0.082 0.000 0.978 92 Y HN 0.215 nan 8.280 nan 0.000 0.513 93 A N 0.105 123.071 122.820 0.243 0.000 1.908 93 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 93 A C 2.694 180.353 177.584 0.124 0.000 1.181 93 A CA 1.957 54.085 52.037 0.153 0.000 0.627 93 A CB -1.434 17.641 19.000 0.126 0.000 0.818 93 A HN 0.459 nan 8.150 nan 0.000 0.445 94 G N -0.329 108.542 108.800 0.119 0.000 2.418 94 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 94 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 94 G C 1.556 176.518 174.900 0.104 0.000 1.158 94 G CA 1.029 46.184 45.100 0.092 0.000 0.771 94 G HN 0.438 nan 8.290 nan 0.000 0.545 95 L N 0.013 121.319 121.223 0.139 0.000 2.093 95 L HA 0.046 4.386 4.340 -0.000 0.000 0.208 95 L C 2.820 179.797 176.870 0.178 0.000 1.085 95 L CA 0.538 55.470 54.840 0.154 0.000 0.755 95 L CB -0.300 41.863 42.059 0.172 0.000 0.904 95 L HN 0.186 nan 8.230 nan 0.000 0.435 96 I N 0.479 121.140 120.570 0.152 0.000 2.252 96 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 96 I C 3.142 179.344 176.117 0.141 0.000 1.102 96 I CA 1.550 62.938 61.300 0.145 0.000 1.385 96 I CB -0.567 37.495 38.000 0.103 0.000 1.064 96 I HN 0.217 nan 8.210 nan 0.000 0.414 97 K N 0.831 121.292 120.400 0.102 0.000 2.211 97 K HA -0.206 4.114 4.320 -0.000 0.000 0.204 97 K C 1.733 178.356 176.600 0.039 0.000 1.047 97 K CA 1.743 58.070 56.287 0.067 0.000 0.935 97 K CB -1.063 31.469 32.500 0.053 0.000 0.728 97 K HN 0.517 nan 8.250 nan 0.000 0.452 98 E N -0.894 119.322 120.200 0.027 0.000 2.204 98 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 98 E C 1.555 177.998 176.600 -0.262 0.000 0.990 98 E CA 1.452 57.791 56.400 -0.102 0.000 0.821 98 E CB -0.096 29.535 29.700 -0.114 0.000 0.750 98 E HN 0.890 nan 8.360 nan 0.000 0.477 99 H N -1.509 117.585 119.070 0.041 0.000 2.855 99 H HA 0.185 4.741 4.556 -0.000 0.000 0.259 99 H C -0.131 175.222 175.328 0.042 0.000 0.972 99 H CA 0.073 56.147 56.048 0.043 0.000 1.213 99 H CB 1.047 30.842 29.762 0.055 0.000 1.451 99 H HN -0.114 nan 8.280 nan 0.000 0.484 100 D N -0.155 120.331 120.400 0.144 0.000 2.736 100 D HA 0.118 4.758 4.640 -0.000 0.000 0.243 100 D C 0.768 177.107 176.300 0.065 0.000 1.304 100 D CA 0.279 54.341 54.000 0.102 0.000 0.934 100 D CB 1.393 42.260 40.800 0.111 0.000 1.382 100 D HN 0.403 nan 8.370 nan 0.000 0.571 101 E N 3.186 123.412 120.200 0.043 0.000 2.267 101 E HA -0.218 4.132 4.350 -0.000 0.000 0.197 101 E C 1.713 178.331 176.600 0.030 0.000 0.998 101 E CA 1.293 57.709 56.400 0.028 0.000 0.830 101 E CB -0.475 29.234 29.700 0.014 0.000 0.751 101 E HN 0.553 nan 8.360 nan 0.000 0.491 102 R N -1.018 119.504 120.500 0.037 0.000 2.152 102 R HA 0.148 4.488 4.340 -0.000 0.000 0.232 102 R C 2.118 178.442 176.300 0.040 0.000 1.117 102 R CA 0.520 56.641 56.100 0.034 0.000 0.981 102 R CB -0.541 29.781 30.300 0.036 0.000 0.870 102 R HN 0.570 nan 8.270 nan 0.000 0.451 103 G N 0.376 109.207 108.800 0.050 0.000 2.634 103 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.309 103 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.309 103 G C 0.971 175.906 174.900 0.057 0.000 1.265 103 G CA 0.720 45.854 45.100 0.057 0.000 0.998 103 G HN 0.419 nan 8.290 nan 0.000 0.551 104 A N -0.827 122.027 122.820 0.057 0.000 2.032 104 A HA -0.041 4.279 4.320 -0.000 0.000 0.221 104 A C 1.944 179.550 177.584 0.036 0.000 1.165 104 A CA 2.568 54.638 52.037 0.055 0.000 0.645 104 A CB -0.538 18.497 19.000 0.059 0.000 0.807 104 A HN 0.660 nan 8.150 nan 0.000 0.453 105 D N -0.135 120.285 120.400 0.032 0.000 2.350 105 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 105 D C 1.738 178.051 176.300 0.022 0.000 0.968 105 D CA 1.091 55.105 54.000 0.023 0.000 0.894 105 D CB -0.149 40.663 40.800 0.021 0.000 0.909 105 D HN 0.501 nan 8.370 nan 0.000 0.520 106 A N 0.207 123.045 122.820 0.029 0.000 2.251 106 A HA 0.132 4.452 4.320 -0.000 0.000 0.209 106 A C 0.992 178.587 177.584 0.019 0.000 1.187 106 A CA -0.052 52.003 52.037 0.031 0.000 0.823 106 A CB -0.053 18.974 19.000 0.046 0.000 0.846 106 A HN 0.111 nan 8.150 nan 0.000 0.486 107 I N 0.363 120.937 120.570 0.006 0.000 2.330 107 I HA 0.463 4.633 4.170 -0.000 0.000 0.289 107 I C 0.830 176.921 176.117 -0.043 0.000 1.001 107 I CA -0.568 60.719 61.300 -0.020 0.000 1.193 107 I CB 1.518 39.503 38.000 -0.026 0.000 1.345 107 I HN 0.164 nan 8.210 nan 0.000 0.461 108 G N 3.901 112.675 108.800 -0.043 0.000 2.671 108 G HA2 0.759 4.719 3.960 -0.000 0.000 0.275 108 G HA3 0.759 4.719 3.960 -0.000 0.000 0.275 108 G C -0.701 174.152 174.900 -0.078 0.000 1.368 108 G CA -0.390 44.681 45.100 -0.048 0.000 1.044 108 G HN 0.631 nan 8.290 nan 0.000 0.543 109 S N -1.806 113.860 115.700 -0.055 0.000 2.570 109 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 109 S C -1.348 173.265 174.600 0.021 0.000 1.149 109 S CA -0.799 57.370 58.200 -0.052 0.000 0.837 109 S CB 1.698 64.809 63.200 -0.149 0.000 1.124 109 S HN 0.581 nan 8.310 nan 0.000 0.465 110 L N 1.395 122.673 121.223 0.093 0.000 2.431 110 L HA 0.552 4.892 4.340 -0.000 0.000 0.266 110 L C -0.043 176.896 176.870 0.115 0.000 0.978 110 L CA -0.733 54.180 54.840 0.123 0.000 0.822 110 L CB 1.984 44.149 42.059 0.178 0.000 1.310 110 L HN 0.842 nan 8.230 nan 0.000 0.409 111 E N 3.042 123.297 120.200 0.090 0.000 2.467 111 E HA -0.100 4.250 4.350 -0.000 0.000 0.264 111 E C 0.907 177.561 176.600 0.089 0.000 1.020 111 E CA 0.310 56.764 56.400 0.089 0.000 0.945 111 E CB 0.911 30.678 29.700 0.111 0.000 0.942 111 E HN 0.604 nan 8.360 nan 0.000 0.449 112 R N 3.043 123.554 120.500 0.018 0.000 2.115 112 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 112 R C 2.081 178.179 176.300 -0.336 0.000 1.133 112 R CA 2.394 58.358 56.100 -0.225 0.000 0.935 112 R CB -0.377 29.748 30.300 -0.291 0.000 0.853 112 R HN 0.581 nan 8.270 nan 0.000 0.433 113 F N 0.288 120.279 119.950 0.068 0.000 2.259 113 F HA 0.027 4.554 4.527 -0.000 0.000 0.298 113 F C 2.527 178.436 175.800 0.182 0.000 1.088 113 F CA 0.981 59.099 58.000 0.196 0.000 1.358 113 F CB -0.433 38.683 39.000 0.193 0.000 1.040 113 F HN 0.223 nan 8.300 nan 0.000 0.505 114 A N -0.271 122.709 122.820 0.266 0.000 1.933 114 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 114 A C 2.097 179.776 177.584 0.157 0.000 1.175 114 A CA 1.289 53.437 52.037 0.184 0.000 0.628 114 A CB -1.345 17.738 19.000 0.138 0.000 0.814 114 A HN 0.410 nan 8.150 nan 0.000 0.444 115 F N -0.679 119.264 119.950 -0.012 0.000 2.102 115 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 115 F C 2.143 177.984 175.800 0.068 0.000 1.105 115 F CA 1.882 59.862 58.000 -0.033 0.000 1.239 115 F CB -0.261 38.658 39.000 -0.134 0.000 0.991 115 F HN 0.310 nan 8.300 nan 0.000 0.474 116 Y N 0.871 121.383 120.300 0.353 0.000 2.165 116 Y HA -0.212 4.337 4.550 -0.000 0.000 0.286 116 Y C 2.492 178.468 175.900 0.127 0.000 1.155 116 Y CA 1.400 59.645 58.100 0.242 0.000 1.164 116 Y CB -1.057 37.472 38.460 0.115 0.000 0.978 116 Y HN 0.088 nan 8.280 nan 0.000 0.513 117 E N -0.234 120.126 120.200 0.267 0.000 2.077 117 E HA -0.223 4.127 4.350 -0.000 0.000 0.193 117 E C 2.171 178.814 176.600 0.071 0.000 0.989 117 E CA 1.242 57.735 56.400 0.154 0.000 0.800 117 E CB -0.320 29.463 29.700 0.138 0.000 0.746 117 E HN 0.428 nan 8.360 nan 0.000 0.452 118 Q N 0.670 120.472 119.800 0.003 0.000 2.119 118 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 118 Q C 1.906 177.849 176.000 -0.096 0.000 0.972 118 Q CA 1.739 57.493 55.803 -0.081 0.000 0.847 118 Q CB -0.410 28.219 28.738 -0.182 0.000 0.903 118 Q HN 0.205 nan 8.270 nan 0.000 0.433 119 A N 0.309 123.070 122.820 -0.098 0.000 2.019 119 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 119 A C 1.864 179.496 177.584 0.081 0.000 1.164 119 A CA 1.414 53.445 52.037 -0.011 0.000 0.644 119 A CB -0.386 18.738 19.000 0.206 0.000 0.805 119 A HN 0.368 nan 8.150 nan 0.000 0.449 120 K N -0.080 120.377 120.400 0.094 0.000 2.362 120 K HA -0.054 4.266 4.320 -0.000 0.000 0.200 120 K C 0.600 177.227 176.600 0.045 0.000 1.046 120 K CA 0.915 57.247 56.287 0.075 0.000 0.952 120 K CB -0.052 32.491 32.500 0.070 0.000 0.753 120 K HN 0.372 nan 8.250 nan 0.000 0.466 121 N N 0.387 119.105 118.700 0.030 0.000 2.336 121 N HA 0.049 4.789 4.740 -0.000 0.000 0.189 121 N C -0.139 175.393 175.510 0.037 0.000 1.113 121 N CA 0.080 53.145 53.050 0.026 0.000 0.858 121 N CB 0.441 38.935 38.487 0.011 0.000 0.970 121 N HN 0.081 nan 8.380 nan 0.000 0.471 122 A N 0.061 122.902 122.820 0.034 0.000 2.407 122 A HA 0.055 4.375 4.320 -0.000 0.000 0.248 122 A C 0.937 178.578 177.584 0.095 0.000 1.082 122 A CA -0.298 51.771 52.037 0.052 0.000 0.785 122 A CB 0.268 19.281 19.000 0.021 0.000 1.020 122 A HN 0.309 nan 8.150 nan 0.000 0.489 123 Y N 1.005 121.307 120.300 0.003 0.000 2.263 123 Y HA 0.075 4.625 4.550 -0.000 0.000 0.292 123 Y C 0.911 176.817 175.900 0.009 0.000 1.130 123 Y CA 1.183 59.288 58.100 0.009 0.000 1.179 123 Y CB 0.062 38.533 38.460 0.018 0.000 0.998 123 Y HN 0.770 nan 8.280 nan 0.000 0.532 124 C N 0.588 119.897 119.300 0.016 0.000 2.782 124 C HA 0.694 5.154 4.460 -0.000 0.000 0.328 124 C C -1.363 173.614 174.990 -0.022 0.000 1.145 124 C CA -0.922 58.062 59.018 -0.058 0.000 1.358 124 C CB 0.589 28.331 27.740 0.003 0.000 1.841 124 C HN -0.084 nan 8.230 nan 0.000 0.477 125 V N 6.767 126.668 119.914 -0.022 0.000 2.409 125 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 125 V C -0.085 176.004 176.094 -0.008 0.000 1.020 125 V CA -0.254 62.045 62.300 -0.002 0.000 0.848 125 V CB 1.529 33.392 31.823 0.068 0.000 0.990 125 V HN 0.755 nan 8.190 nan 0.000 0.430 126 I N 4.220 124.771 120.570 -0.031 0.000 2.304 126 I HA 0.500 4.670 4.170 -0.000 0.000 0.291 126 I C 0.716 176.834 176.117 0.001 0.000 1.018 126 I CA -0.290 60.998 61.300 -0.020 0.000 1.260 126 I CB 1.492 39.463 38.000 -0.048 0.000 1.390 126 I HN 0.683 nan 8.210 nan 0.000 0.475 127 A N 5.907 128.747 122.820 0.033 0.000 2.666 127 A HA 0.445 4.765 4.320 -0.000 0.000 0.312 127 A C 0.591 178.208 177.584 0.055 0.000 1.471 127 A CA -0.396 51.676 52.037 0.059 0.000 1.134 127 A CB -0.183 18.859 19.000 0.070 0.000 1.129 127 A HN 0.770 nan 8.150 nan 0.000 0.539 128 S N 1.751 117.483 115.700 0.053 0.000 2.661 128 S HA 0.523 4.993 4.470 -0.000 0.000 0.265 128 S C 0.941 175.576 174.600 0.058 0.000 1.225 128 S CA 0.095 58.335 58.200 0.066 0.000 0.986 128 S CB 1.198 64.441 63.200 0.072 0.000 1.008 128 S HN 1.038 nan 8.310 nan 0.000 0.565 129 G N -0.612 108.219 108.800 0.052 0.000 3.434 129 G HA2 0.215 4.175 3.960 -0.000 0.000 0.258 129 G HA3 0.215 4.175 3.960 -0.000 0.000 0.258 129 G C 0.032 174.953 174.900 0.035 0.000 1.128 129 G CA -0.355 44.764 45.100 0.031 0.000 0.792 129 G HN 0.748 nan 8.290 nan 0.000 0.539 130 E N 0.683 120.915 120.200 0.053 0.000 2.498 130 E HA 0.143 4.492 4.350 -0.000 0.000 0.252 130 E C 1.290 177.908 176.600 0.030 0.000 1.025 130 E CA 0.119 56.550 56.400 0.051 0.000 0.938 130 E CB 0.538 30.286 29.700 0.079 0.000 0.947 130 E HN 0.041 nan 8.360 nan 0.000 0.478 131 S N 3.192 118.900 115.700 0.014 0.000 2.461 131 S HA 0.095 4.565 4.470 -0.000 0.000 0.228 131 S C 0.556 175.149 174.600 -0.012 0.000 1.005 131 S CA 0.361 58.561 58.200 -0.001 0.000 0.942 131 S CB 0.084 63.280 63.200 -0.006 0.000 0.776 131 S HN 0.697 nan 8.310 nan 0.000 0.514 132 A N 1.797 124.609 122.820 -0.013 0.000 2.462 132 A HA 0.262 4.582 4.320 -0.000 0.000 0.243 132 A C 0.360 177.928 177.584 -0.025 0.000 1.076 132 A CA -0.174 51.846 52.037 -0.028 0.000 0.773 132 A CB 0.168 19.142 19.000 -0.044 0.000 1.010 132 A HN 0.410 nan 8.150 nan 0.000 0.493 133 Q N -0.026 119.745 119.800 -0.048 0.000 2.368 133 Q HA 0.297 4.637 4.340 -0.000 0.000 0.237 133 Q C -0.817 175.190 176.000 0.012 0.000 0.987 133 Q CA -0.086 55.641 55.803 -0.127 0.000 0.896 133 Q CB 0.288 28.890 28.738 -0.226 0.000 1.241 133 Q HN 0.675 nan 8.270 nan 0.000 0.485 134 Y N -1.390 118.940 120.300 0.049 0.000 3.491 134 Y HA -0.303 4.247 4.550 -0.000 0.000 0.215 134 Y C 0.579 176.637 175.900 0.264 0.000 1.219 134 Y CA 0.524 58.704 58.100 0.133 0.000 1.485 134 Y CB -2.050 36.563 38.460 0.254 0.000 1.450 134 Y HN 0.658 nan 8.280 nan 0.000 0.603 135 A N -0.850 122.106 122.820 0.227 0.000 2.423 135 A HA 0.248 4.568 4.320 -0.000 0.000 0.246 135 A C 0.681 178.428 177.584 0.271 0.000 1.278 135 A CA -0.312 51.898 52.037 0.287 0.000 0.903 135 A CB -0.272 18.827 19.000 0.165 0.000 0.997 135 A HN 0.563 nan 8.150 nan 0.000 0.510 136 N N -0.199 118.544 118.700 0.072 0.000 2.492 136 N HA 0.417 5.157 4.740 -0.000 0.000 0.260 136 N C -0.897 174.639 175.510 0.043 0.000 1.215 136 N CA 0.159 53.166 53.050 -0.072 0.000 0.923 136 N CB 0.955 39.222 38.487 -0.366 0.000 1.092 136 N HN 0.250 nan 8.380 nan 0.000 0.448 137 L N 2.688 123.924 121.223 0.021 0.000 2.516 137 L HA 0.485 4.825 4.340 -0.000 0.000 0.267 137 L C -1.449 175.394 176.870 -0.044 0.000 0.957 137 L CA -0.346 54.478 54.840 -0.027 0.000 0.860 137 L CB 1.279 43.135 42.059 -0.340 0.000 1.265 137 L HN 0.513 nan 8.230 nan 0.000 0.403 138 I N 5.583 126.152 120.570 -0.002 0.000 2.395 138 I HA 0.357 4.527 4.170 -0.000 0.000 0.289 138 I C -0.579 175.483 176.117 -0.092 0.000 1.023 138 I CA -0.410 60.826 61.300 -0.107 0.000 1.350 138 I CB 0.959 38.836 38.000 -0.204 0.000 1.409 138 I HN 0.420 nan 8.210 nan 0.000 0.507 139 L N 6.294 127.459 121.223 -0.096 0.000 2.362 139 L HA 0.476 4.816 4.340 -0.000 0.000 0.275 139 L C -0.419 176.529 176.870 0.129 0.000 0.998 139 L CA -0.565 54.259 54.840 -0.026 0.000 0.820 139 L CB 1.959 43.901 42.059 -0.194 0.000 1.270 139 L HN 0.596 nan 8.230 nan 0.000 0.415 140 Q N 3.366 123.283 119.800 0.195 0.000 2.293 140 Q HA 0.304 4.644 4.340 -0.000 0.000 0.261 140 Q C -0.838 175.281 176.000 0.198 0.000 0.960 140 Q CA -0.716 55.200 55.803 0.188 0.000 0.882 140 Q CB 2.103 30.888 28.738 0.079 0.000 1.275 140 Q HN 0.417 nan 8.270 nan 0.000 0.445 141 K N 2.186 122.623 120.400 0.061 0.000 2.249 141 K HA 0.399 4.719 4.320 -0.000 0.000 0.280 141 K C -0.063 176.424 176.600 -0.189 0.000 1.033 141 K CA -0.069 55.963 56.287 -0.425 0.000 0.946 141 K CB 0.750 32.863 32.500 -0.645 0.000 1.005 141 K HN 0.780 nan 8.250 nan 0.000 0.469 142 G N 1.740 110.377 108.800 -0.271 0.000 2.574 142 G HA2 0.325 4.285 3.960 -0.000 0.000 0.248 142 G HA3 0.325 4.285 3.960 -0.000 0.000 0.248 142 G C -0.850 173.780 174.900 -0.451 0.000 1.422 142 G CA -0.688 44.294 45.100 -0.198 0.000 1.051 142 G HN 0.469 nan 8.290 nan 0.000 0.560 143 V N -0.496 119.032 119.914 -0.643 0.000 2.617 143 V HA 0.384 4.503 4.120 -0.000 0.000 0.298 143 V C -0.094 175.609 176.094 -0.653 0.000 1.048 143 V CA -0.512 61.263 62.300 -0.875 0.000 0.964 143 V CB 1.738 32.729 31.823 -1.386 0.000 1.004 143 V HN 0.357 nan 8.190 nan 0.000 0.466 144 V N 5.276 124.884 119.914 -0.509 0.000 2.318 144 V HA 0.380 4.500 4.120 -0.000 0.000 0.271 144 V C -0.112 175.816 176.094 -0.278 0.000 1.030 144 V CA -0.330 61.801 62.300 -0.282 0.000 0.844 144 V CB 0.347 32.064 31.823 -0.176 0.000 1.015 144 V HN 0.594 nan 8.190 nan 0.000 0.460 145 F N 0.000 119.910 119.950 -0.067 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.972 58.000 -0.047 0.000 1.383 145 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574