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 3iam_1_6 DATA FIRST_RESID 15 DATA SEQUENCE EREGILFTTL EKLVAWGRSN SLWPATFGLA CCAIEMMAST DAXXXXXXXX DATA SEQUENCE XXXXXXXXXQ ADVMIVAGRL SKKMAPVMRR VWEQMPDPKW VISMGACASS DATA SEQUENCE GGMFNNYAIV QNVDSVVPVD VYVPGCPPRP EALIYAVMQL QKKVRGQAYN DATA SEQUENCE ERGERLPPVA A 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 15 E HA 0.000 nan 4.350 nan 0.000 0.291 15 E C 0.000 176.715 176.600 0.191 0.000 1.382 15 E CA 0.000 56.447 56.400 0.079 0.000 0.976 15 E CB 0.000 29.727 29.700 0.044 0.000 0.812 16 R N 2.000 122.615 120.500 0.191 0.000 2.083 16 R HA -0.046 4.293 4.340 -0.001 0.000 0.237 16 R C 0.621 177.113 176.300 0.320 0.000 1.137 16 R CA 1.731 58.054 56.100 0.373 0.000 0.951 16 R CB 0.114 30.546 30.300 0.220 0.000 0.851 16 R HN -0.013 nan 8.270 nan 0.000 0.434 17 E N 0.138 120.433 120.200 0.158 0.000 2.723 17 E HA 0.279 4.628 4.350 -0.001 0.000 0.219 17 E C -0.481 176.163 176.600 0.074 0.000 1.060 17 E CA 0.189 56.638 56.400 0.082 0.000 1.291 17 E CB 0.591 30.322 29.700 0.050 0.000 1.265 17 E HN 0.394 nan 8.360 nan 0.000 0.438 18 G N 0.574 109.440 108.800 0.110 0.000 2.388 18 G HA2 0.311 4.270 3.960 -0.001 0.000 0.330 18 G HA3 0.311 4.270 3.960 -0.001 0.000 0.330 18 G C 1.029 175.975 174.900 0.078 0.000 1.142 18 G CA -0.665 44.485 45.100 0.083 0.000 0.908 18 G HN 0.179 nan 8.290 nan 0.000 0.473 19 I N 0.890 121.488 120.570 0.048 0.000 2.227 19 I HA -0.224 3.945 4.170 -0.001 0.000 0.250 19 I C 2.388 178.535 176.117 0.049 0.000 1.087 19 I CA 0.886 62.206 61.300 0.034 0.000 1.352 19 I CB 0.038 38.052 38.000 0.024 0.000 1.043 19 I HN 0.382 nan 8.210 nan 0.000 0.425 20 L N 0.243 121.511 121.223 0.075 0.000 1.921 20 L HA -0.296 4.043 4.340 -0.001 0.000 0.219 20 L C 2.430 179.398 176.870 0.163 0.000 1.081 20 L CA 2.137 57.035 54.840 0.096 0.000 0.771 20 L CB -1.591 40.524 42.059 0.092 0.000 0.888 20 L HN 0.189 nan 8.230 nan 0.000 0.433 21 F N 0.782 120.737 119.950 0.008 0.000 2.120 21 F HA -0.247 4.279 4.527 -0.001 0.000 0.300 21 F C 2.545 178.355 175.800 0.016 0.000 1.095 21 F CA 1.955 59.962 58.000 0.011 0.000 1.249 21 F CB -0.947 38.060 39.000 0.012 0.000 0.995 21 F HN 0.167 nan 8.300 nan 0.000 0.480 22 T N -0.284 114.227 114.554 -0.072 0.000 2.580 22 T HA -0.228 4.121 4.350 -0.001 0.000 0.265 22 T C 1.851 176.483 174.700 -0.114 0.000 1.063 22 T CA 2.722 64.718 62.100 -0.174 0.000 1.170 22 T CB -0.862 67.965 68.868 -0.069 0.000 0.863 22 T HN 0.281 nan 8.240 nan 0.000 0.418 23 T N 1.991 116.523 114.554 -0.037 0.000 2.946 23 T HA -0.021 4.328 4.350 -0.001 0.000 0.271 23 T C 1.762 176.452 174.700 -0.016 0.000 1.104 23 T CA 0.492 62.578 62.100 -0.024 0.000 1.114 23 T CB -0.329 68.533 68.868 -0.010 0.000 0.867 23 T HN 0.031 nan 8.240 nan 0.000 0.513 24 L N 1.849 123.075 121.223 0.005 0.000 1.982 24 L HA -0.031 4.309 4.340 -0.001 0.000 0.206 24 L C 2.634 179.514 176.870 0.016 0.000 1.078 24 L CA 1.832 56.700 54.840 0.046 0.000 0.749 24 L CB -0.694 41.462 42.059 0.161 0.000 0.894 24 L HN 0.370 nan 8.230 nan 0.000 0.436 25 E N -0.865 119.297 120.200 -0.062 0.000 2.273 25 E HA -0.287 4.063 4.350 -0.001 0.000 0.198 25 E C 1.920 178.509 176.600 -0.019 0.000 1.002 25 E CA 1.275 57.634 56.400 -0.068 0.000 0.828 25 E CB -0.447 29.107 29.700 -0.244 0.000 0.747 25 E HN 0.474 nan 8.360 nan 0.000 0.491 26 K N 0.178 120.562 120.400 -0.027 0.000 2.063 26 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 26 K C 1.977 178.634 176.600 0.094 0.000 1.048 26 K CA 1.307 57.611 56.287 0.028 0.000 0.928 26 K CB -0.090 32.413 32.500 0.005 0.000 0.713 26 K HN 0.106 nan 8.250 nan 0.000 0.442 27 L N 0.161 121.418 121.223 0.057 0.000 2.023 27 L HA -0.143 4.196 4.340 -0.001 0.000 0.205 27 L C 2.263 179.218 176.870 0.142 0.000 1.073 27 L CA 1.208 56.093 54.840 0.076 0.000 0.745 27 L CB -0.754 41.309 42.059 0.007 0.000 0.900 27 L HN -0.085 nan 8.230 nan 0.000 0.435 28 V N 0.044 120.020 119.914 0.103 0.000 2.278 28 V HA -0.375 3.745 4.120 -0.001 0.000 0.251 28 V C 2.738 178.911 176.094 0.131 0.000 1.062 28 V CA 1.883 64.249 62.300 0.110 0.000 1.038 28 V CB -1.654 30.228 31.823 0.099 0.000 0.646 28 V HN 0.498 nan 8.190 nan 0.000 0.447 29 A N -0.065 122.832 122.820 0.128 0.000 1.865 29 A HA -0.294 4.025 4.320 -0.001 0.000 0.217 29 A C 2.117 179.773 177.584 0.120 0.000 1.191 29 A CA 2.014 54.123 52.037 0.121 0.000 0.623 29 A CB -1.049 18.011 19.000 0.100 0.000 0.826 29 A HN 0.760 nan 8.150 nan 0.000 0.444 30 W N 1.119 122.406 121.300 -0.021 0.000 2.424 30 W HA -0.125 4.535 4.660 -0.001 0.000 0.264 30 W C 1.763 178.264 176.519 -0.029 0.000 1.229 30 W CA 1.478 58.803 57.345 -0.033 0.000 1.208 30 W CB -0.594 28.851 29.460 -0.026 0.000 1.127 30 W HN 0.329 nan 8.180 nan 0.000 0.588 31 G N 1.223 110.167 108.800 0.241 0.000 2.518 31 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.213 31 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.213 31 G C 1.470 176.405 174.900 0.057 0.000 1.226 31 G CA 0.703 45.901 45.100 0.163 0.000 0.822 31 G HN 0.307 nan 8.290 nan 0.000 0.546 32 R N 1.186 121.720 120.500 0.056 0.000 2.377 32 R HA 0.037 4.376 4.340 -0.001 0.000 0.207 32 R C 2.272 178.504 176.300 -0.113 0.000 1.075 32 R CA 1.130 57.248 56.100 0.029 0.000 1.035 32 R CB -0.444 29.940 30.300 0.140 0.000 0.857 32 R HN 0.381 nan 8.270 nan 0.000 0.475 33 S N 2.239 117.843 115.700 -0.161 0.000 2.345 33 S HA -0.136 4.334 4.470 -0.001 0.000 0.220 33 S C 1.208 175.653 174.600 -0.258 0.000 1.031 33 S CA 1.446 59.465 58.200 -0.302 0.000 0.996 33 S CB -0.093 62.862 63.200 -0.409 0.000 0.882 33 S HN 0.487 nan 8.310 nan 0.000 0.445 34 N N 0.957 119.551 118.700 -0.177 0.000 2.336 34 N HA 0.142 4.882 4.740 -0.001 0.000 0.189 34 N C 0.581 176.065 175.510 -0.043 0.000 1.113 34 N CA 0.611 53.594 53.050 -0.111 0.000 0.858 34 N CB 0.475 38.918 38.487 -0.074 0.000 0.970 34 N HN 0.483 nan 8.380 nan 0.000 0.471 35 S N 0.250 115.931 115.700 -0.032 0.000 2.519 35 S HA 0.269 4.739 4.470 -0.001 0.000 0.245 35 S C -0.140 174.492 174.600 0.053 0.000 1.152 35 S CA -0.643 57.565 58.200 0.014 0.000 1.175 35 S CB -0.682 62.530 63.200 0.021 0.000 0.829 35 S HN 0.093 nan 8.310 nan 0.000 0.472 36 L N 2.413 123.656 121.223 0.032 0.000 2.278 36 L HA 0.392 4.732 4.340 -0.001 0.000 0.287 36 L C -0.223 176.788 176.870 0.235 0.000 1.072 36 L CA -0.478 54.395 54.840 0.055 0.000 0.819 36 L CB 0.595 42.599 42.059 -0.091 0.000 1.176 36 L HN 0.597 nan 8.230 nan 0.000 0.435 37 W N 7.561 128.865 121.300 0.008 0.000 2.322 37 W HA 0.332 4.991 4.660 -0.001 0.000 0.321 37 W C -2.444 174.096 176.519 0.034 0.000 0.991 37 W CA -2.071 55.285 57.345 0.018 0.000 1.448 37 W CB 1.838 31.311 29.460 0.023 0.000 1.239 37 W HN 0.300 nan 8.180 nan 0.000 0.399 38 P HA 0.045 nan 4.420 nan 0.000 0.271 38 P C -0.435 176.652 177.300 -0.355 0.000 1.233 38 P CA 0.417 63.358 63.100 -0.266 0.000 0.764 38 P CB 1.103 32.657 31.700 -0.244 0.000 0.825 39 A N 2.904 125.627 122.820 -0.162 0.000 3.056 39 A HA 0.339 4.658 4.320 -0.001 0.000 0.328 39 A C 0.614 178.191 177.584 -0.011 0.000 1.233 39 A CA -0.426 51.548 52.037 -0.105 0.000 0.965 39 A CB -0.663 18.317 19.000 -0.035 0.000 1.123 39 A HN 0.459 nan 8.150 nan 0.000 0.502 40 T N -0.310 114.224 114.554 -0.033 0.000 2.923 40 T HA 0.097 4.446 4.350 -0.001 0.000 0.304 40 T C -0.291 174.489 174.700 0.133 0.000 1.044 40 T CA 0.806 62.926 62.100 0.032 0.000 1.141 40 T CB -0.186 68.672 68.868 -0.018 0.000 1.023 40 T HN 0.702 nan 8.240 nan 0.000 0.533 41 F N 4.782 124.721 119.950 -0.018 0.000 2.564 41 F HA 0.540 5.066 4.527 -0.001 0.000 0.329 41 F C 0.554 176.350 175.800 -0.007 0.000 1.458 41 F CA -0.942 57.055 58.000 -0.006 0.000 1.117 41 F CB 0.067 39.073 39.000 0.011 0.000 1.383 41 F HN 0.845 nan 8.300 nan 0.000 0.571 42 G N 2.036 110.744 108.800 -0.154 0.000 2.483 42 G HA2 0.362 4.321 3.960 -0.001 0.000 0.248 42 G HA3 0.362 4.321 3.960 -0.001 0.000 0.248 42 G C 0.284 175.023 174.900 -0.269 0.000 1.248 42 G CA -0.340 44.663 45.100 -0.160 0.000 0.838 42 G HN 0.525 nan 8.290 nan 0.000 0.566 43 L N 1.068 122.180 121.223 -0.185 0.000 3.260 43 L HA 0.465 4.804 4.340 -0.001 0.000 0.171 43 L C 1.726 178.528 176.870 -0.115 0.000 1.315 43 L CA 0.371 55.101 54.840 -0.184 0.000 0.886 43 L CB -0.589 41.378 42.059 -0.153 0.000 1.431 43 L HN 0.614 nan 8.230 nan 0.000 0.583 44 A N -0.533 122.242 122.820 -0.076 0.000 3.944 44 A HA 0.175 4.494 4.320 -0.001 0.000 0.151 44 A C 1.719 179.286 177.584 -0.029 0.000 1.301 44 A CA 0.385 52.390 52.037 -0.052 0.000 1.020 44 A CB -0.598 18.373 19.000 -0.048 0.000 1.627 44 A HN 0.544 nan 8.150 nan 0.000 0.661 45 C N -0.885 118.410 119.300 -0.009 0.000 2.400 45 C HA -0.254 4.205 4.460 -0.001 0.000 0.278 45 C C 2.552 177.543 174.990 0.002 0.000 1.183 45 C CA 0.753 59.773 59.018 0.003 0.000 1.837 45 C CB -2.463 25.290 27.740 0.021 0.000 2.129 45 C HN 0.635 nan 8.230 nan 0.000 0.485 46 C N 1.231 120.534 119.300 0.004 0.000 2.435 46 C HA 0.100 4.559 4.460 -0.001 0.000 0.279 46 C C 3.317 178.303 174.990 -0.007 0.000 1.321 46 C CA 1.051 60.072 59.018 0.006 0.000 1.752 46 C CB -1.556 26.194 27.740 0.016 0.000 1.959 46 C HN 0.750 nan 8.230 nan 0.000 0.500 47 A N 0.377 123.183 122.820 -0.023 0.000 1.978 47 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 47 A C 1.925 179.494 177.584 -0.025 0.000 1.170 47 A CA 1.654 53.670 52.037 -0.034 0.000 0.636 47 A CB -0.557 18.409 19.000 -0.058 0.000 0.810 47 A HN 0.658 nan 8.150 nan 0.000 0.448 48 I N -1.358 119.200 120.570 -0.019 0.000 2.584 48 I HA -0.103 4.067 4.170 -0.001 0.000 0.255 48 I C 2.372 178.484 176.117 -0.009 0.000 1.145 48 I CA 1.329 62.620 61.300 -0.014 0.000 1.462 48 I CB -0.241 37.752 38.000 -0.011 0.000 1.102 48 I HN 0.302 nan 8.210 nan 0.000 0.433 49 E N 1.257 121.454 120.200 -0.005 0.000 2.208 49 E HA -0.159 4.190 4.350 -0.001 0.000 0.193 49 E C 2.152 178.750 176.600 -0.003 0.000 0.988 49 E CA 1.060 57.459 56.400 -0.001 0.000 0.828 49 E CB -0.037 29.665 29.700 0.004 0.000 0.763 49 E HN 0.319 nan 8.360 nan 0.000 0.478 50 M N -0.762 118.834 119.600 -0.007 0.000 2.334 50 M HA 0.045 4.524 4.480 -0.001 0.000 0.266 50 M C 1.306 177.596 176.300 -0.017 0.000 1.082 50 M CA 0.792 56.085 55.300 -0.011 0.000 1.141 50 M CB 0.141 32.733 32.600 -0.013 0.000 1.380 50 M HN 0.127 nan 8.290 nan 0.000 0.440 51 M N -0.192 119.397 119.600 -0.018 0.000 2.748 51 M HA -0.024 4.455 4.480 -0.001 0.000 0.241 51 M C 1.161 177.454 176.300 -0.012 0.000 1.080 51 M CA 0.483 55.773 55.300 -0.018 0.000 1.068 51 M CB -0.244 32.345 32.600 -0.018 0.000 1.536 51 M HN 0.337 nan 8.290 nan 0.000 0.540 52 A N -0.828 121.986 122.820 -0.010 0.000 2.431 52 A HA 0.161 4.480 4.320 -0.001 0.000 0.239 52 A C 1.776 179.357 177.584 -0.005 0.000 1.230 52 A CA 0.419 52.453 52.037 -0.006 0.000 0.928 52 A CB 0.042 19.040 19.000 -0.004 0.000 1.006 52 A HN 0.451 nan 8.150 nan 0.000 0.520 53 S N -2.625 113.069 115.700 -0.008 0.000 2.575 53 S HA 0.004 4.474 4.470 -0.001 0.000 0.230 53 S C 1.412 176.004 174.600 -0.014 0.000 1.062 53 S CA 0.988 59.183 58.200 -0.008 0.000 0.913 53 S CB -0.336 62.860 63.200 -0.007 0.000 0.837 53 S HN 0.158 nan 8.310 nan 0.000 0.487 54 T N 2.298 116.839 114.554 -0.022 0.000 3.043 54 T HA 0.093 4.442 4.350 -0.001 0.000 0.263 54 T C 1.004 175.696 174.700 -0.015 0.000 1.094 54 T CA 1.118 63.199 62.100 -0.031 0.000 1.127 54 T CB -0.336 68.501 68.868 -0.052 0.000 0.905 54 T HN 0.290 nan 8.240 nan 0.000 0.490 55 D N 1.359 121.754 120.400 -0.009 0.000 2.149 55 D HA 0.186 4.826 4.640 -0.001 0.000 0.201 55 D C 1.006 177.309 176.300 0.004 0.000 0.972 55 D CA 0.595 54.594 54.000 -0.001 0.000 0.835 55 D CB 0.017 40.816 40.800 -0.002 0.000 0.966 55 D HN 0.428 nan 8.370 nan 0.000 0.476 75 A N 3.174 126.114 122.820 0.200 0.000 2.342 75 A HA 0.802 5.121 4.320 -0.001 0.000 0.323 75 A C -1.184 176.487 177.584 0.145 0.000 1.125 75 A CA -0.498 51.689 52.037 0.250 0.000 0.785 75 A CB 0.842 19.938 19.000 0.159 0.000 1.221 75 A HN 0.635 nan 8.150 nan 0.000 0.463 76 D N 0.454 120.977 120.400 0.206 0.000 2.192 76 D HA 0.487 5.126 4.640 -0.001 0.000 0.246 76 D C -0.398 176.064 176.300 0.271 0.000 1.042 76 D CA -0.610 53.524 54.000 0.223 0.000 0.847 76 D CB 1.373 42.383 40.800 0.350 0.000 1.186 76 D HN 0.914 nan 8.370 nan 0.000 0.461 77 V N 0.972 121.061 119.914 0.291 0.000 3.327 77 V HA -0.180 3.940 4.120 -0.001 0.000 0.455 77 V C -0.160 176.006 176.094 0.120 0.000 0.681 77 V CA 0.488 62.944 62.300 0.261 0.000 1.970 77 V CB -1.774 30.172 31.823 0.205 0.000 2.431 77 V HN 0.925 nan 8.190 nan 0.000 0.494 78 M N 5.066 124.736 119.600 0.117 0.000 2.404 78 M HA 0.854 5.333 4.480 -0.001 0.000 0.338 78 M C -0.650 175.697 176.300 0.079 0.000 1.150 78 M CA -0.213 55.134 55.300 0.078 0.000 1.016 78 M CB 2.017 34.660 32.600 0.072 0.000 1.672 78 M HN 0.337 nan 8.290 nan 0.000 0.448 79 I N 4.018 124.631 120.570 0.071 0.000 2.339 79 I HA 0.358 4.527 4.170 -0.001 0.000 0.290 79 I C -0.836 175.353 176.117 0.120 0.000 0.994 79 I CA -1.095 60.245 61.300 0.067 0.000 1.191 79 I CB 1.796 39.814 38.000 0.031 0.000 1.343 79 I HN 0.571 nan 8.210 nan 0.000 0.458 80 V N 6.252 126.233 119.914 0.111 0.000 2.334 80 V HA 0.412 4.531 4.120 -0.001 0.000 0.267 80 V C 0.547 176.704 176.094 0.105 0.000 1.040 80 V CA -0.449 61.950 62.300 0.165 0.000 0.866 80 V CB 0.993 32.902 31.823 0.144 0.000 1.019 80 V HN 0.826 nan 8.190 nan 0.000 0.468 81 A N 4.414 127.284 122.820 0.084 0.000 2.394 81 A HA 0.909 5.228 4.320 -0.001 0.000 0.333 81 A C 0.517 178.113 177.584 0.020 0.000 1.397 81 A CA 0.285 52.347 52.037 0.042 0.000 0.884 81 A CB 0.370 19.382 19.000 0.020 0.000 1.147 81 A HN 1.570 nan 8.150 nan 0.000 0.505 82 G N 1.853 110.676 108.800 0.038 0.000 2.315 82 G HA2 0.199 4.159 3.960 -0.001 0.000 0.296 82 G HA3 0.199 4.159 3.960 -0.001 0.000 0.296 82 G C -0.842 174.081 174.900 0.038 0.000 1.289 82 G CA -1.007 44.109 45.100 0.028 0.000 0.996 82 G HN 1.157 nan 8.290 nan 0.000 0.487 83 R N 0.712 121.224 120.500 0.020 0.000 2.343 83 R HA 0.276 4.615 4.340 -0.001 0.000 0.326 83 R C 0.017 176.305 176.300 -0.020 0.000 1.055 83 R CA -0.584 55.519 56.100 0.004 0.000 0.961 83 R CB 0.540 30.801 30.300 -0.065 0.000 0.978 83 R HN 0.567 nan 8.270 nan 0.000 0.443 84 L N 3.202 124.433 121.223 0.013 0.000 2.342 84 L HA 0.089 4.429 4.340 -0.001 0.000 0.285 84 L C 0.189 177.049 176.870 -0.016 0.000 1.095 84 L CA 0.288 55.142 54.840 0.023 0.000 0.843 84 L CB 1.110 43.204 42.059 0.059 0.000 1.201 84 L HN 0.808 nan 8.230 nan 0.000 0.445 85 S N 4.166 119.842 115.700 -0.040 0.000 2.593 85 S HA 0.105 4.574 4.470 -0.001 0.000 0.269 85 S C 1.206 175.778 174.600 -0.047 0.000 1.334 85 S CA -0.160 57.996 58.200 -0.074 0.000 1.015 85 S CB 0.910 64.058 63.200 -0.087 0.000 0.912 85 S HN 0.752 nan 8.310 nan 0.000 0.541 86 K N 1.610 121.969 120.400 -0.069 0.000 2.217 86 K HA -0.032 4.287 4.320 -0.001 0.000 0.202 86 K C 2.018 178.604 176.600 -0.024 0.000 1.051 86 K CA 0.858 57.120 56.287 -0.042 0.000 0.952 86 K CB -0.069 32.402 32.500 -0.048 0.000 0.736 86 K HN 0.604 nan 8.250 nan 0.000 0.453 87 K N 0.885 121.265 120.400 -0.032 0.000 2.103 87 K HA -0.105 4.215 4.320 -0.001 0.000 0.204 87 K C 1.996 178.597 176.600 0.002 0.000 1.052 87 K CA 0.990 57.268 56.287 -0.015 0.000 0.945 87 K CB 0.063 32.548 32.500 -0.024 0.000 0.722 87 K HN -0.051 nan 8.250 nan 0.000 0.443 88 M N 0.101 119.703 119.600 0.005 0.000 2.558 88 M HA 0.213 4.693 4.480 -0.001 0.000 0.255 88 M C 1.498 177.842 176.300 0.072 0.000 1.113 88 M CA 0.801 56.125 55.300 0.041 0.000 1.097 88 M CB 0.237 32.854 32.600 0.029 0.000 1.426 88 M HN 0.171 nan 8.290 nan 0.000 0.488 89 A N 1.902 124.745 122.820 0.038 0.000 1.865 89 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 89 A C -0.208 177.390 177.584 0.022 0.000 1.191 89 A CA 1.742 53.797 52.037 0.030 0.000 0.623 89 A CB -2.304 16.698 19.000 0.004 0.000 0.826 89 A HN 0.529 nan 8.150 nan 0.000 0.444 90 P HA -0.089 nan 4.420 nan 0.000 0.219 90 P C 1.600 178.918 177.300 0.030 0.000 1.146 90 P CA 1.301 64.411 63.100 0.017 0.000 0.808 90 P CB -0.207 31.504 31.700 0.017 0.000 0.779 91 V N 0.435 120.382 119.914 0.056 0.000 2.261 91 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 91 V C 2.846 178.972 176.094 0.053 0.000 1.047 91 V CA 2.005 64.355 62.300 0.082 0.000 1.015 91 V CB -1.038 30.870 31.823 0.140 0.000 0.642 91 V HN 0.062 nan 8.190 nan 0.000 0.446 92 M N -0.457 119.166 119.600 0.037 0.000 2.202 92 M HA -0.231 4.248 4.480 -0.001 0.000 0.262 92 M C 2.280 178.495 176.300 -0.141 0.000 1.063 92 M CA 1.822 56.984 55.300 -0.229 0.000 1.097 92 M CB -0.145 32.330 32.600 -0.208 0.000 1.382 92 M HN 0.220 nan 8.290 nan 0.000 0.413 93 R N 0.477 120.951 120.500 -0.044 0.000 2.082 93 R HA -0.121 4.218 4.340 -0.001 0.000 0.234 93 R C 2.005 178.369 176.300 0.105 0.000 1.136 93 R CA 2.139 58.250 56.100 0.019 0.000 0.935 93 R CB -0.606 29.695 30.300 0.001 0.000 0.842 93 R HN 0.333 nan 8.270 nan 0.000 0.430 94 R N -0.674 119.859 120.500 0.055 0.000 2.097 94 R HA -0.129 4.211 4.340 -0.001 0.000 0.236 94 R C 2.238 178.558 176.300 0.032 0.000 1.135 94 R CA 2.018 58.147 56.100 0.048 0.000 0.934 94 R CB -0.754 29.565 30.300 0.031 0.000 0.846 94 R HN 0.101 nan 8.270 nan 0.000 0.431 95 V N -0.338 119.574 119.914 -0.004 0.000 2.317 95 V HA -0.300 3.820 4.120 -0.001 0.000 0.251 95 V C 1.817 177.893 176.094 -0.030 0.000 1.065 95 V CA 2.092 64.366 62.300 -0.044 0.000 1.049 95 V CB -0.560 31.176 31.823 -0.145 0.000 0.651 95 V HN 0.533 nan 8.190 nan 0.000 0.450 96 W N 0.968 122.156 121.300 -0.187 0.000 2.380 96 W HA -0.120 4.539 4.660 -0.001 0.000 0.317 96 W C 2.401 178.855 176.519 -0.109 0.000 1.196 96 W CA 1.911 59.161 57.345 -0.159 0.000 1.307 96 W CB -0.291 29.068 29.460 -0.168 0.000 1.157 96 W HN 0.237 nan 8.180 nan 0.000 0.483 97 E N 0.114 120.342 120.200 0.047 0.000 2.026 97 E HA -0.309 4.041 4.350 -0.001 0.000 0.206 97 E C 0.878 177.306 176.600 -0.287 0.000 1.028 97 E CA 1.718 58.008 56.400 -0.183 0.000 0.845 97 E CB -0.754 28.983 29.700 0.063 0.000 0.772 97 E HN 0.341 nan 8.360 nan 0.000 0.462 98 Q N 0.775 120.488 119.800 -0.145 0.000 2.442 98 Q HA 0.136 4.476 4.340 -0.001 0.000 0.244 98 Q C -0.403 175.496 176.000 -0.168 0.000 1.302 98 Q CA 0.495 56.221 55.803 -0.129 0.000 0.889 98 Q CB -0.149 28.550 28.738 -0.065 0.000 1.578 98 Q HN 0.209 nan 8.270 nan 0.000 0.526 99 M N 2.365 121.829 119.600 -0.226 0.000 2.523 99 M HA 0.320 4.800 4.480 -0.001 0.000 0.287 99 M C -2.574 173.593 176.300 -0.222 0.000 1.160 99 M CA -2.056 53.106 55.300 -0.231 0.000 0.902 99 M CB 2.169 34.551 32.600 -0.364 0.000 1.752 99 M HN 0.225 nan 8.290 nan 0.000 0.504 100 P HA -0.062 nan 4.420 nan 0.000 0.269 100 P C -0.671 176.510 177.300 -0.198 0.000 1.205 100 P CA 0.399 63.425 63.100 -0.124 0.000 0.780 100 P CB 0.588 32.254 31.700 -0.057 0.000 0.858 101 D N 0.322 120.619 120.400 -0.173 0.000 2.183 101 D HA 0.019 4.658 4.640 -0.001 0.000 0.205 101 D C -1.347 174.785 176.300 -0.280 0.000 0.962 101 D CA 0.540 54.406 54.000 -0.224 0.000 0.849 101 D CB -0.913 39.790 40.800 -0.161 0.000 0.978 101 D HN 0.331 nan 8.370 nan 0.000 0.488 102 P HA 0.135 nan 4.420 nan 0.000 0.275 102 P C -0.806 176.100 177.300 -0.655 0.000 1.276 102 P CA 0.278 63.141 63.100 -0.396 0.000 0.782 102 P CB 0.506 32.143 31.700 -0.106 0.000 0.851 103 K N 1.914 121.663 120.400 -1.085 0.000 2.536 103 K HA 0.618 4.938 4.320 -0.001 0.000 0.269 103 K C -1.530 174.487 176.600 -0.971 0.000 0.965 103 K CA -0.956 54.855 56.287 -0.794 0.000 0.860 103 K CB 2.091 34.355 32.500 -0.395 0.000 1.423 103 K HN 0.269 nan 8.250 nan 0.000 0.438 104 W N 1.046 122.365 121.300 0.031 0.000 3.022 104 W HA 0.434 5.093 4.660 -0.001 0.000 0.335 104 W C -1.194 175.359 176.519 0.055 0.000 1.133 104 W CA -1.011 56.358 57.345 0.039 0.000 1.219 104 W CB 2.338 31.795 29.460 -0.005 0.000 1.409 104 W HN 0.181 nan 8.180 nan 0.000 0.507 105 V N 4.582 124.630 119.914 0.223 0.000 2.417 105 V HA 0.413 4.533 4.120 -0.001 0.000 0.291 105 V C 0.116 176.228 176.094 0.031 0.000 1.024 105 V CA -0.685 61.686 62.300 0.118 0.000 0.861 105 V CB 1.746 33.595 31.823 0.044 0.000 0.985 105 V HN 0.330 nan 8.190 nan 0.000 0.436 106 I N 3.196 123.780 120.570 0.023 0.000 2.392 106 I HA 0.346 4.515 4.170 -0.001 0.000 0.295 106 I C 0.342 176.438 176.117 -0.035 0.000 0.985 106 I CA -0.067 61.218 61.300 -0.025 0.000 1.221 106 I CB 1.873 39.871 38.000 -0.004 0.000 1.366 106 I HN 0.537 nan 8.210 nan 0.000 0.467 107 S N 7.682 123.335 115.700 -0.077 0.000 2.474 107 S HA 0.414 4.884 4.470 -0.001 0.000 0.320 107 S C -0.391 174.241 174.600 0.055 0.000 1.067 107 S CA -0.673 57.514 58.200 -0.022 0.000 1.127 107 S CB 0.255 63.406 63.200 -0.081 0.000 0.971 107 S HN 0.535 nan 8.310 nan 0.000 0.472 108 M N 5.398 125.033 119.600 0.059 0.000 2.144 108 M HA 0.558 5.037 4.480 -0.001 0.000 0.356 108 M C 0.522 176.865 176.300 0.072 0.000 1.217 108 M CA 0.789 56.127 55.300 0.063 0.000 1.087 108 M CB 0.121 32.749 32.600 0.046 0.000 1.609 108 M HN 0.876 nan 8.290 nan 0.000 0.467 109 G N 2.944 111.788 108.800 0.074 0.000 2.725 109 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.220 109 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.220 109 G C 0.052 174.996 174.900 0.074 0.000 1.357 109 G CA -0.176 44.964 45.100 0.065 0.000 0.866 109 G HN 1.162 nan 8.290 nan 0.000 0.548 110 A N -1.717 121.139 122.820 0.059 0.000 1.984 110 A HA 0.279 4.598 4.320 -0.001 0.000 0.214 110 A C 2.532 180.157 177.584 0.067 0.000 1.173 110 A CA 2.436 54.503 52.037 0.049 0.000 0.673 110 A CB -0.481 18.531 19.000 0.019 0.000 0.830 110 A HN 1.420 nan 8.150 nan 0.000 0.453 111 C N -0.980 118.374 119.300 0.090 0.000 2.446 111 C HA 0.226 4.685 4.460 -0.001 0.000 0.279 111 C C 3.114 178.163 174.990 0.100 0.000 1.366 111 C CA 0.762 59.851 59.018 0.119 0.000 1.763 111 C CB -0.901 26.928 27.740 0.148 0.000 1.929 111 C HN 0.686 nan 8.230 nan 0.000 0.509 112 A N 0.073 122.951 122.820 0.097 0.000 1.887 112 A HA -0.012 4.307 4.320 -0.001 0.000 0.212 112 A C 2.229 179.896 177.584 0.137 0.000 1.198 112 A CA 1.520 53.618 52.037 0.101 0.000 0.628 112 A CB -0.713 18.344 19.000 0.095 0.000 0.847 112 A HN 0.462 nan 8.150 nan 0.000 0.449 113 S N -0.023 115.779 115.700 0.169 0.000 2.382 113 S HA -0.023 4.446 4.470 -0.001 0.000 0.228 113 S C 1.136 175.808 174.600 0.121 0.000 1.027 113 S CA 1.201 59.559 58.200 0.263 0.000 0.991 113 S CB -0.307 63.024 63.200 0.219 0.000 0.823 113 S HN 0.921 nan 8.310 nan 0.000 0.469 114 S N -1.476 114.264 115.700 0.066 0.000 2.790 114 S HA 0.603 5.072 4.470 -0.001 0.000 0.292 114 S C 0.985 175.616 174.600 0.052 0.000 1.197 114 S CA -0.258 57.962 58.200 0.033 0.000 0.851 114 S CB 0.787 63.979 63.200 -0.014 0.000 1.217 114 S HN 0.138 nan 8.310 nan 0.000 0.526 115 G N 0.115 108.942 108.800 0.046 0.000 2.564 115 G HA2 0.356 4.315 3.960 -0.001 0.000 0.216 115 G HA3 0.356 4.315 3.960 -0.001 0.000 0.216 115 G C 1.204 176.158 174.900 0.090 0.000 1.124 115 G CA 0.739 45.883 45.100 0.073 0.000 0.764 115 G HN 1.775 nan 8.290 nan 0.000 0.550 116 G N 0.601 109.427 108.800 0.043 0.000 2.574 116 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.286 116 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.286 116 G C 1.189 176.044 174.900 -0.075 0.000 1.212 116 G CA 1.293 46.393 45.100 0.001 0.000 0.979 116 G HN 1.106 nan 8.290 nan 0.000 0.557 117 M N -1.311 118.156 119.600 -0.221 0.000 2.561 117 M HA 0.599 5.078 4.480 -0.001 0.000 0.238 117 M C 0.327 176.334 176.300 -0.489 0.000 1.131 117 M CA 0.883 55.964 55.300 -0.367 0.000 1.046 117 M CB 0.201 32.512 32.600 -0.482 0.000 1.532 117 M HN 0.154 nan 8.290 nan 0.000 0.497 118 F N 1.898 121.850 119.950 0.004 0.000 2.344 118 F HA 0.386 4.912 4.527 -0.001 0.000 0.344 118 F C 0.178 175.984 175.800 0.009 0.000 1.140 118 F CA -1.192 56.811 58.000 0.005 0.000 1.256 118 F CB -0.259 38.736 39.000 -0.009 0.000 1.573 118 F HN 0.157 nan 8.300 nan 0.000 0.547 119 N N 3.560 122.339 118.700 0.132 0.000 2.918 119 N HA 0.147 4.886 4.740 -0.001 0.000 0.247 119 N C -0.825 174.758 175.510 0.122 0.000 1.117 119 N CA 0.010 53.118 53.050 0.096 0.000 1.005 119 N CB -0.305 38.210 38.487 0.046 0.000 1.297 119 N HN 0.629 nan 8.380 nan 0.000 0.513 120 N N 0.137 118.926 118.700 0.148 0.000 3.439 120 N HA 0.141 4.880 4.740 -0.001 0.000 0.313 120 N C 0.721 176.361 175.510 0.217 0.000 1.598 120 N CA -0.656 52.523 53.050 0.215 0.000 0.830 120 N CB 0.124 38.793 38.487 0.304 0.000 1.849 120 N HN -0.012 nan 8.380 nan 0.000 0.598 121 Y N -1.611 118.706 120.300 0.029 0.000 2.109 121 Y HA 0.303 4.852 4.550 -0.002 0.000 0.285 121 Y C 2.303 178.210 175.900 0.011 0.000 1.131 121 Y CA 1.374 59.484 58.100 0.017 0.000 1.121 121 Y CB -1.593 36.873 38.460 0.010 0.000 0.987 121 Y HN 0.594 nan 8.280 nan 0.000 0.495 122 A N 1.195 123.422 122.820 -0.988 0.000 2.042 122 A HA -0.062 4.257 4.320 -0.001 0.000 0.222 122 A C 1.065 178.458 177.584 -0.319 0.000 1.167 122 A CA 1.557 53.125 52.037 -0.781 0.000 0.649 122 A CB -1.190 17.271 19.000 -0.899 0.000 0.809 122 A HN 0.514 nan 8.150 nan 0.000 0.457 123 I N -0.024 120.434 120.570 -0.186 0.000 2.436 123 I HA 0.216 4.385 4.170 -0.001 0.000 0.289 123 I C -0.635 175.470 176.117 -0.021 0.000 1.010 123 I CA -0.995 60.253 61.300 -0.087 0.000 1.098 123 I CB 2.250 40.218 38.000 -0.053 0.000 1.266 123 I HN -0.146 nan 8.210 nan 0.000 0.434 124 V N 6.660 126.565 119.914 -0.014 0.000 2.509 124 V HA -0.070 4.050 4.120 -0.001 0.000 0.297 124 V C 0.511 176.620 176.094 0.025 0.000 1.014 124 V CA -0.102 62.201 62.300 0.005 0.000 1.127 124 V CB -0.037 31.788 31.823 0.004 0.000 0.925 124 V HN 0.629 nan 8.190 nan 0.000 0.480 125 Q N 5.221 125.037 119.800 0.026 0.000 2.678 125 Q HA 0.235 4.574 4.340 -0.001 0.000 0.222 125 Q C 0.066 176.086 176.000 0.033 0.000 1.281 125 Q CA -0.028 55.795 55.803 0.034 0.000 0.994 125 Q CB -0.046 28.710 28.738 0.029 0.000 1.452 125 Q HN 0.793 nan 8.270 nan 0.000 0.570 126 N N 0.857 119.586 118.700 0.048 0.000 4.145 126 N HA -0.151 4.588 4.740 -0.001 0.000 0.278 126 N C 0.213 175.757 175.510 0.057 0.000 2.183 126 N CA 0.118 53.211 53.050 0.072 0.000 2.692 126 N CB -0.450 38.078 38.487 0.068 0.000 0.397 126 N HN 0.205 nan 8.380 nan 0.000 0.541 127 V N 2.791 122.743 119.914 0.064 0.000 2.568 127 V HA -0.246 3.873 4.120 -0.001 0.000 0.253 127 V C 2.065 178.137 176.094 -0.036 0.000 1.072 127 V CA 2.448 64.755 62.300 0.011 0.000 1.084 127 V CB -0.531 31.299 31.823 0.012 0.000 0.676 127 V HN 0.825 nan 8.190 nan 0.000 0.469 128 D N -0.023 120.385 120.400 0.012 0.000 2.228 128 D HA -0.176 4.463 4.640 -0.001 0.000 0.203 128 D C 2.143 178.412 176.300 -0.052 0.000 0.988 128 D CA 1.423 55.411 54.000 -0.019 0.000 0.864 128 D CB -0.044 40.818 40.800 0.105 0.000 0.928 128 D HN 0.432 nan 8.370 nan 0.000 0.469 129 S N -1.134 114.548 115.700 -0.029 0.000 2.440 129 S HA -0.149 4.321 4.470 -0.001 0.000 0.238 129 S C 1.884 176.435 174.600 -0.082 0.000 1.010 129 S CA 1.262 59.438 58.200 -0.041 0.000 0.972 129 S CB 0.039 63.227 63.200 -0.019 0.000 0.774 129 S HN 0.462 nan 8.310 nan 0.000 0.501 130 V N -1.951 117.887 119.914 -0.126 0.000 3.137 130 V HA 0.456 4.576 4.120 -0.001 0.000 0.236 130 V C 0.465 176.352 176.094 -0.345 0.000 1.260 130 V CA 0.095 62.285 62.300 -0.182 0.000 1.244 130 V CB 0.025 31.764 31.823 -0.140 0.000 1.016 130 V HN 0.296 nan 8.190 nan 0.000 0.477 131 V N -2.024 117.644 119.914 -0.410 0.000 2.709 131 V HA 0.773 4.892 4.120 -0.001 0.000 0.308 131 V C -3.235 172.564 176.094 -0.491 0.000 1.062 131 V CA -2.629 59.233 62.300 -0.730 0.000 0.901 131 V CB 1.564 32.780 31.823 -1.010 0.000 1.003 131 V HN 0.181 nan 8.190 nan 0.000 0.425 132 P HA 0.204 nan 4.420 nan 0.000 0.262 132 P C -0.342 176.855 177.300 -0.171 0.000 1.199 132 P CA 0.307 63.273 63.100 -0.222 0.000 0.763 132 P CB 0.678 32.301 31.700 -0.127 0.000 0.790 133 V N 3.852 123.662 119.914 -0.173 0.000 2.539 133 V HA 0.166 4.285 4.120 -0.001 0.000 0.292 133 V C 1.043 177.027 176.094 -0.184 0.000 1.045 133 V CA 0.145 62.295 62.300 -0.250 0.000 0.945 133 V CB 1.597 33.087 31.823 -0.555 0.000 0.993 133 V HN 0.522 nan 8.190 nan 0.000 0.464 134 D N 1.359 121.686 120.400 -0.121 0.000 2.422 134 D HA 0.191 4.830 4.640 -0.001 0.000 0.218 134 D C -0.192 176.068 176.300 -0.067 0.000 1.047 134 D CA 0.925 54.916 54.000 -0.015 0.000 0.885 134 D CB 1.588 42.489 40.800 0.167 0.000 1.035 134 D HN 0.335 nan 8.370 nan 0.000 0.502 135 V N 1.176 120.995 119.914 -0.158 0.000 2.777 135 V HA 0.257 4.376 4.120 -0.001 0.000 0.306 135 V C -1.416 174.567 176.094 -0.185 0.000 1.112 135 V CA -0.881 61.350 62.300 -0.115 0.000 0.917 135 V CB 1.971 33.756 31.823 -0.062 0.000 1.018 135 V HN -0.058 nan 8.190 nan 0.000 0.426 136 Y N 2.618 122.927 120.300 0.014 0.000 2.360 136 Y HA 0.687 5.236 4.550 -0.001 0.000 0.337 136 Y C 0.114 176.028 175.900 0.024 0.000 1.039 136 Y CA -0.795 57.317 58.100 0.019 0.000 1.109 136 Y CB 2.110 40.580 38.460 0.018 0.000 1.201 136 Y HN 0.418 nan 8.280 nan 0.000 0.458 137 V N 6.718 126.737 119.914 0.176 0.000 2.349 137 V HA 0.501 4.621 4.120 -0.001 0.000 0.284 137 V C -2.499 173.658 176.094 0.106 0.000 1.014 137 V CA -2.616 59.758 62.300 0.124 0.000 0.826 137 V CB 1.239 33.115 31.823 0.088 0.000 1.009 137 V HN 0.577 nan 8.190 nan 0.000 0.431 138 P HA 0.572 nan 4.420 nan 0.000 0.272 138 P C 0.063 177.392 177.300 0.047 0.000 1.223 138 P CA 0.617 63.753 63.100 0.060 0.000 0.784 138 P CB 1.405 33.132 31.700 0.045 0.000 0.923 139 G N -0.244 108.576 108.800 0.033 0.000 2.335 139 G HA2 0.171 4.130 3.960 -0.001 0.000 0.592 139 G HA3 0.171 4.130 3.960 -0.001 0.000 0.592 139 G C -1.585 173.329 174.900 0.023 0.000 1.442 139 G CA -0.375 44.740 45.100 0.024 0.000 0.976 139 G HN 0.745 nan 8.290 nan 0.000 0.652 140 C N 3.330 122.640 119.300 0.016 0.000 3.384 140 C HA 0.688 5.148 4.460 -0.001 0.000 0.294 140 C C -1.824 173.176 174.990 0.017 0.000 1.062 140 C CA -0.809 58.220 59.018 0.018 0.000 1.325 140 C CB -0.594 27.150 27.740 0.008 0.000 1.793 140 C HN 0.909 nan 8.230 nan 0.000 0.563 141 P HA 0.500 nan 4.420 nan 0.000 0.282 141 P C -2.804 174.508 177.300 0.020 0.000 1.249 141 P CA -1.059 62.055 63.100 0.023 0.000 0.806 141 P CB 1.025 32.737 31.700 0.020 0.000 0.984 142 P HA 0.154 nan 4.420 nan 0.000 0.271 142 P C 0.215 177.527 177.300 0.020 0.000 1.216 142 P CA -0.161 62.955 63.100 0.026 0.000 0.776 142 P CB 0.883 32.607 31.700 0.039 0.000 0.881 143 R N 3.719 124.227 120.500 0.014 0.000 2.697 143 R HA -0.034 4.305 4.340 -0.001 0.000 0.265 143 R C -1.244 175.064 176.300 0.012 0.000 1.009 143 R CA -0.690 55.415 56.100 0.008 0.000 1.099 143 R CB -0.241 30.059 30.300 0.001 0.000 0.965 143 R HN 0.342 nan 8.270 nan 0.000 0.428 144 P HA -0.186 nan 4.420 nan 0.000 0.216 144 P C 0.108 177.417 177.300 0.015 0.000 1.157 144 P CA 1.534 64.640 63.100 0.009 0.000 0.880 144 P CB 0.193 31.895 31.700 0.004 0.000 0.791 145 E N -0.764 119.444 120.200 0.012 0.000 2.347 145 E HA -0.033 4.317 4.350 -0.001 0.000 0.196 145 E C 1.986 178.608 176.600 0.037 0.000 1.008 145 E CA 0.976 57.387 56.400 0.017 0.000 0.852 145 E CB -0.943 28.758 29.700 0.001 0.000 0.783 145 E HN 0.198 nan 8.360 nan 0.000 0.505 146 A N 1.266 124.108 122.820 0.037 0.000 1.855 146 A HA -0.120 4.199 4.320 -0.001 0.000 0.215 146 A C 2.015 179.661 177.584 0.104 0.000 1.191 146 A CA 0.897 52.977 52.037 0.072 0.000 0.613 146 A CB -0.665 18.368 19.000 0.054 0.000 0.829 146 A HN 0.309 nan 8.150 nan 0.000 0.442 147 L N -0.648 120.612 121.223 0.062 0.000 2.351 147 L HA -0.173 4.166 4.340 -0.001 0.000 0.220 147 L C 2.085 178.979 176.870 0.040 0.000 1.127 147 L CA 1.530 56.397 54.840 0.045 0.000 0.786 147 L CB -0.681 41.392 42.059 0.024 0.000 0.914 147 L HN 0.343 nan 8.230 nan 0.000 0.443 148 I N -1.334 119.270 120.570 0.057 0.000 2.277 148 I HA -0.294 3.876 4.170 -0.001 0.000 0.243 148 I C 2.284 178.452 176.117 0.086 0.000 1.094 148 I CA 1.209 62.540 61.300 0.052 0.000 1.393 148 I CB -0.631 37.400 38.000 0.052 0.000 1.078 148 I HN 0.173 nan 8.210 nan 0.000 0.417 149 Y N 0.921 121.209 120.300 -0.021 0.000 2.274 149 Y HA -0.267 4.283 4.550 -0.001 0.000 0.290 149 Y C 2.455 178.340 175.900 -0.025 0.000 1.145 149 Y CA 1.240 59.327 58.100 -0.022 0.000 1.203 149 Y CB -0.034 38.419 38.460 -0.011 0.000 0.984 149 Y HN 0.160 nan 8.280 nan 0.000 0.533 150 A N -0.333 122.504 122.820 0.028 0.000 1.902 150 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 150 A C 2.259 179.780 177.584 -0.104 0.000 1.181 150 A CA 2.318 54.329 52.037 -0.044 0.000 0.623 150 A CB -1.450 17.556 19.000 0.011 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.443 151 V N -3.334 116.530 119.914 -0.085 0.000 2.535 151 V HA -0.106 4.014 4.120 -0.001 0.000 0.246 151 V C 2.209 178.207 176.094 -0.160 0.000 1.045 151 V CA 1.782 64.013 62.300 -0.114 0.000 1.058 151 V CB -0.796 30.976 31.823 -0.085 0.000 0.689 151 V HN 0.455 nan 8.190 nan 0.000 0.461 152 M N -0.234 119.278 119.600 -0.146 0.000 2.260 152 M HA -0.218 4.262 4.480 -0.001 0.000 0.261 152 M C 2.330 178.480 176.300 -0.251 0.000 1.066 152 M CA 2.331 57.527 55.300 -0.172 0.000 1.082 152 M CB -0.291 32.242 32.600 -0.111 0.000 1.388 152 M HN 0.443 nan 8.290 nan 0.000 0.419 153 Q N 0.260 119.873 119.800 -0.311 0.000 2.062 153 Q HA -0.074 4.265 4.340 -0.001 0.000 0.196 153 Q C 1.738 177.596 176.000 -0.236 0.000 0.967 153 Q CA 0.969 56.583 55.803 -0.315 0.000 0.832 153 Q CB -0.252 28.270 28.738 -0.362 0.000 0.899 153 Q HN 0.387 nan 8.270 nan 0.000 0.442 154 L N 0.587 121.678 121.223 -0.219 0.000 2.349 154 L HA -0.193 4.146 4.340 -0.001 0.000 0.220 154 L C 1.689 178.362 176.870 -0.328 0.000 1.130 154 L CA 1.690 56.389 54.840 -0.235 0.000 0.791 154 L CB -0.318 41.611 42.059 -0.217 0.000 0.918 154 L HN 0.283 nan 8.230 nan 0.000 0.444 155 Q N -0.408 119.210 119.800 -0.303 0.000 1.969 155 Q HA -0.190 4.149 4.340 -0.001 0.000 0.198 155 Q C 2.039 177.852 176.000 -0.312 0.000 0.978 155 Q CA 1.668 57.270 55.803 -0.336 0.000 0.830 155 Q CB -0.159 28.401 28.738 -0.297 0.000 0.896 155 Q HN 0.469 nan 8.270 nan 0.000 0.431 156 K N 0.785 121.028 120.400 -0.262 0.000 2.442 156 K HA -0.176 4.144 4.320 -0.001 0.000 0.200 156 K C 1.875 178.352 176.600 -0.205 0.000 1.045 156 K CA 0.896 57.048 56.287 -0.224 0.000 0.937 156 K CB 0.014 32.405 32.500 -0.182 0.000 0.757 156 K HN 0.048 nan 8.250 nan 0.000 0.474 157 K N 0.779 121.056 120.400 -0.205 0.000 2.168 157 K HA -0.038 4.281 4.320 -0.001 0.000 0.201 157 K C 1.984 178.516 176.600 -0.113 0.000 1.049 157 K CA 0.947 57.145 56.287 -0.147 0.000 0.974 157 K CB 0.304 32.740 32.500 -0.106 0.000 0.792 157 K HN 0.128 nan 8.250 nan 0.000 0.463 158 V N -0.882 118.910 119.914 -0.204 0.000 2.970 158 V HA -0.024 4.096 4.120 -0.001 0.000 0.260 158 V C 1.723 177.759 176.094 -0.096 0.000 1.100 158 V CA 1.017 63.236 62.300 -0.135 0.000 1.122 158 V CB -0.521 31.014 31.823 -0.480 0.000 0.721 158 V HN 0.177 nan 8.190 nan 0.000 0.483 159 R N 1.049 121.450 120.500 -0.164 0.000 2.280 159 R HA 0.197 4.536 4.340 -0.001 0.000 0.207 159 R C 1.636 177.906 176.300 -0.050 0.000 1.043 159 R CA 0.695 56.726 56.100 -0.114 0.000 1.006 159 R CB -0.416 29.760 30.300 -0.207 0.000 0.885 159 R HN 0.796 nan 8.270 nan 0.000 0.467 160 G N 1.327 110.080 108.800 -0.078 0.000 2.272 160 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.280 160 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.280 160 G C 0.197 175.001 174.900 -0.160 0.000 1.067 160 G CA 0.445 45.491 45.100 -0.090 0.000 0.902 160 G HN 0.452 nan 8.290 nan 0.000 0.500 161 Q N -1.257 118.417 119.800 -0.210 0.000 2.118 161 Q HA 0.590 4.929 4.340 -0.001 0.000 0.219 161 Q C 0.831 176.599 176.000 -0.386 0.000 0.794 161 Q CA 0.525 56.180 55.803 -0.246 0.000 1.035 161 Q CB 0.650 29.321 28.738 -0.111 0.000 1.177 161 Q HN 0.974 nan 8.270 nan 0.000 0.478 162 A N 0.350 122.913 122.820 -0.429 0.000 2.330 162 A HA 0.700 5.019 4.320 -0.001 0.000 0.327 162 A C -1.511 175.812 177.584 -0.435 0.000 1.155 162 A CA -0.341 51.490 52.037 -0.345 0.000 0.803 162 A CB 0.502 19.397 19.000 -0.175 0.000 1.208 162 A HN 0.283 nan 8.150 nan 0.000 0.477 163 Y N 1.148 121.450 120.300 0.004 0.000 2.562 163 Y HA 0.453 5.002 4.550 -0.001 0.000 0.343 163 Y C 0.616 176.525 175.900 0.015 0.000 1.025 163 Y CA -0.991 57.117 58.100 0.012 0.000 1.082 163 Y CB 1.605 40.073 38.460 0.013 0.000 1.264 163 Y HN 0.864 nan 8.280 nan 0.000 0.478 164 N N -0.188 118.625 118.700 0.190 0.000 2.413 164 N HA 0.079 4.819 4.740 -0.001 0.000 0.266 164 N C 0.374 175.941 175.510 0.094 0.000 1.238 164 N CA -0.414 52.705 53.050 0.114 0.000 0.972 164 N CB 0.534 39.074 38.487 0.087 0.000 1.210 164 N HN 0.604 nan 8.380 nan 0.000 0.547 165 E N -0.266 119.972 120.200 0.064 0.000 2.338 165 E HA -0.079 4.270 4.350 -0.001 0.000 0.197 165 E C 0.881 177.500 176.600 0.032 0.000 1.007 165 E CA 0.595 57.022 56.400 0.045 0.000 0.849 165 E CB -0.038 29.683 29.700 0.034 0.000 0.774 165 E HN 0.560 nan 8.360 nan 0.000 0.506 166 R N -0.694 119.828 120.500 0.037 0.000 2.313 166 R HA 0.102 4.441 4.340 -0.001 0.000 0.199 166 R C 1.284 177.594 176.300 0.017 0.000 0.958 166 R CA 0.570 56.685 56.100 0.025 0.000 1.047 166 R CB 0.297 30.615 30.300 0.029 0.000 0.955 166 R HN 0.104 nan 8.270 nan 0.000 0.481 167 G N 1.563 110.374 108.800 0.020 0.000 2.143 167 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.249 167 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.249 167 G C -0.210 174.685 174.900 -0.010 0.000 0.981 167 G CA -0.006 45.075 45.100 -0.031 0.000 0.665 167 G HN 0.419 nan 8.290 nan 0.000 0.528 168 E N -0.557 119.698 120.200 0.093 0.000 2.280 168 E HA 0.540 4.889 4.350 -0.001 0.000 0.261 168 E C 0.524 177.353 176.600 0.382 0.000 1.088 168 E CA -0.911 55.581 56.400 0.154 0.000 0.915 168 E CB 1.037 30.801 29.700 0.106 0.000 1.141 168 E HN 0.286 nan 8.360 nan 0.000 0.433 169 R N 1.641 122.351 120.500 0.351 0.000 2.265 169 R HA 0.274 4.613 4.340 -0.001 0.000 0.319 169 R C -0.900 175.434 176.300 0.058 0.000 1.006 169 R CA -0.421 55.832 56.100 0.255 0.000 0.880 169 R CB 0.377 30.812 30.300 0.224 0.000 1.077 169 R HN 0.443 nan 8.270 nan 0.000 0.454 170 L N 6.617 127.815 121.223 -0.042 0.000 2.326 170 L HA 0.378 4.718 4.340 -0.001 0.000 0.278 170 L C -1.656 175.204 176.870 -0.016 0.000 1.092 170 L CA -2.129 52.703 54.840 -0.013 0.000 0.810 170 L CB 1.340 43.388 42.059 -0.018 0.000 1.153 170 L HN 0.547 nan 8.230 nan 0.000 0.439 171 P HA 0.089 nan 4.420 nan 0.000 0.267 171 P C -2.335 174.998 177.300 0.056 0.000 1.205 171 P CA -1.218 61.899 63.100 0.029 0.000 0.765 171 P CB 0.423 32.142 31.700 0.032 0.000 0.828 172 P HA -0.066 nan 4.420 nan 0.000 0.225 172 P C -0.032 177.463 177.300 0.326 0.000 1.148 172 P CA 1.164 64.363 63.100 0.165 0.000 0.779 172 P CB 0.293 32.087 31.700 0.158 0.000 0.780 173 V N -1.186 118.820 119.914 0.154 0.000 2.851 173 V HA 0.519 4.638 4.120 -0.001 0.000 0.307 173 V C -0.290 175.790 176.094 -0.024 0.000 1.129 173 V CA -1.509 60.797 62.300 0.010 0.000 0.932 173 V CB 1.923 33.622 31.823 -0.206 0.000 1.024 173 V HN -0.099 nan 8.190 nan 0.000 0.426 174 A N 3.278 126.079 122.820 -0.033 0.000 2.655 174 A HA 0.792 5.112 4.320 -0.001 0.000 0.297 174 A C 0.514 178.098 177.584 -0.001 0.000 1.461 174 A CA 0.880 52.913 52.037 -0.007 0.000 1.146 174 A CB -0.721 18.280 19.000 0.001 0.000 1.108 174 A HN 2.063 nan 8.150 nan 0.000 0.550 175 A N 0.000 122.819 122.820 -0.002 0.000 2.254 175 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 175 A CA 0.000 52.044 52.037 0.012 0.000 0.836 175 A CB 0.000 19.005 19.000 0.007 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486