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 3dos_1_F DATA FIRST_RESID 16 DATA SEQUENCE PARITLTYKE GAPITIMDNG NIDTELLVGT LTLGGYKTGT TSTSVNFTDA DATA SEQUENCE AGDPMYLTFT SQDGNNHQFT TKVIGKDSRD FDISPKVNGE NXXGDDVVLA DATA SEQUENCE TGSQDFFVRS IGSKGGKLAA GKYTDAVTVT VSNQ 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 16 P HA 0.000 nan 4.420 nan 0.000 0.216 16 P C 0.000 177.299 177.300 -0.001 0.000 1.155 16 P CA 0.000 nan 63.100 nan 0.000 0.800 16 P CB 0.000 nan 31.700 nan 0.000 0.726 17 A N 0.608 123.428 122.820 -0.001 0.000 2.517 17 A HA 0.298 4.618 4.320 0.000 0.000 0.286 17 A C 0.549 178.135 177.584 0.003 0.000 0.908 17 A CA 1.824 53.861 52.037 -0.001 0.000 1.089 17 A CB -0.659 18.347 19.000 0.010 0.000 0.754 17 A HN 0.780 nan 8.150 nan 0.000 0.410 18 R N 2.206 122.705 120.500 -0.001 0.000 2.561 18 R HA 0.467 4.807 4.340 0.000 0.000 0.297 18 R C -0.452 175.853 176.300 0.008 0.000 0.969 18 R CA -0.977 55.126 56.100 0.005 0.000 0.879 18 R CB 1.237 31.538 30.300 0.002 0.000 1.178 18 R HN 0.679 nan 8.270 nan 0.000 0.445 19 I N 2.921 123.505 120.570 0.023 0.000 2.588 19 I HA 0.073 4.243 4.170 0.000 0.000 0.283 19 I C 0.958 177.099 176.117 0.039 0.000 1.119 19 I CA 0.371 61.697 61.300 0.043 0.000 1.419 19 I CB 0.737 38.765 38.000 0.047 0.000 1.394 19 I HN 0.674 nan 8.210 nan 0.000 0.562 20 T N 4.510 119.095 114.554 0.052 0.000 2.912 20 T HA 0.735 5.085 4.350 0.000 0.000 0.288 20 T C -0.723 174.039 174.700 0.104 0.000 1.030 20 T CA -0.858 61.278 62.100 0.060 0.000 1.020 20 T CB 2.277 71.168 68.868 0.040 0.000 1.056 20 T HN 0.303 nan 8.240 nan 0.000 0.480 21 L N 2.571 123.860 121.223 0.110 0.000 2.482 21 L HA 0.638 4.978 4.340 0.000 0.000 0.269 21 L C 0.040 176.994 176.870 0.140 0.000 0.967 21 L CA 0.012 54.946 54.840 0.156 0.000 0.851 21 L CB 1.796 43.955 42.059 0.165 0.000 1.242 21 L HN 1.217 nan 8.230 nan 0.000 0.404 22 T N 1.212 115.860 114.554 0.156 0.000 2.919 22 T HA 0.724 5.074 4.350 0.000 0.000 0.282 22 T C -1.166 173.679 174.700 0.243 0.000 1.020 22 T CA -0.665 61.531 62.100 0.159 0.000 0.994 22 T CB 1.835 70.769 68.868 0.111 0.000 1.180 22 T HN 0.446 nan 8.240 nan 0.000 0.566 23 Y N -0.221 120.117 120.300 0.062 0.000 2.482 23 Y HA 0.573 5.123 4.550 0.000 0.000 0.334 23 Y C -1.135 174.806 175.900 0.068 0.000 1.091 23 Y CA -1.030 57.110 58.100 0.066 0.000 1.027 23 Y CB 1.783 40.281 38.460 0.065 0.000 1.306 23 Y HN 0.929 nan 8.280 nan 0.000 0.446 24 K N 5.488 125.566 120.400 -0.538 0.000 2.413 24 K HA 0.269 4.589 4.320 0.000 0.000 0.257 24 K C -0.899 175.235 176.600 -0.776 0.000 0.946 24 K CA -0.569 55.445 56.287 -0.456 0.000 0.823 24 K CB 1.388 33.774 32.500 -0.189 0.000 1.109 24 K HN 0.924 nan 8.250 nan 0.000 0.427 25 E N 2.453 122.358 120.200 -0.492 0.000 2.392 25 E HA 0.151 4.502 4.350 0.000 0.000 0.264 25 E C -0.049 176.489 176.600 -0.103 0.000 1.024 25 E CA -0.113 56.160 56.400 -0.211 0.000 0.903 25 E CB 0.780 30.537 29.700 0.095 0.000 0.963 25 E HN 0.772 nan 8.360 nan 0.000 0.432 26 G N 2.134 110.914 108.800 -0.034 0.000 2.641 26 G HA2 0.523 4.483 3.960 0.000 0.000 0.239 26 G HA3 0.523 4.483 3.960 0.000 0.000 0.239 26 G C -0.620 174.279 174.900 -0.002 0.000 1.402 26 G CA -0.152 44.938 45.100 -0.017 0.000 1.046 26 G HN 0.744 nan 8.290 nan 0.000 0.565 27 A N 0.634 123.447 122.820 -0.013 0.000 2.483 27 A HA 0.508 4.828 4.320 0.000 0.000 0.238 27 A C -1.588 175.984 177.584 -0.020 0.000 1.070 27 A CA -0.597 51.429 52.037 -0.017 0.000 0.770 27 A CB -0.508 18.474 19.000 -0.030 0.000 1.008 27 A HN 0.476 nan 8.150 nan 0.000 0.497 28 P HA 0.116 nan 4.420 nan 0.000 0.267 28 P C -0.573 176.686 177.300 -0.068 0.000 1.200 28 P CA 0.130 63.215 63.100 -0.025 0.000 0.772 28 P CB 0.300 31.993 31.700 -0.012 0.000 0.855 29 I N 1.812 122.314 120.570 -0.113 0.000 2.331 29 I HA 0.122 4.293 4.170 0.000 0.000 0.292 29 I C 0.840 176.858 176.117 -0.164 0.000 0.998 29 I CA -0.146 61.045 61.300 -0.180 0.000 1.267 29 I CB 0.471 38.274 38.000 -0.329 0.000 1.386 29 I HN 0.192 nan 8.210 nan 0.000 0.476 30 T N 6.992 121.460 114.554 -0.144 0.000 2.752 30 T HA 0.321 4.671 4.350 0.000 0.000 0.295 30 T C 0.649 175.261 174.700 -0.146 0.000 0.923 30 T CA -0.287 61.742 62.100 -0.118 0.000 1.112 30 T CB 0.146 68.959 68.868 -0.091 0.000 0.884 30 T HN 0.197 nan 8.240 nan 0.000 0.525 31 I N 4.757 125.247 120.570 -0.133 0.000 2.496 31 I HA 0.157 4.327 4.170 0.000 0.000 0.285 31 I C 0.771 176.829 176.117 -0.099 0.000 1.080 31 I CA -0.074 61.145 61.300 -0.135 0.000 1.404 31 I CB 0.421 38.353 38.000 -0.113 0.000 1.403 31 I HN 0.565 nan 8.210 nan 0.000 0.539 32 M N 4.398 123.939 119.600 -0.098 0.000 2.159 32 M HA 0.095 4.575 4.480 0.000 0.000 0.293 32 M C 1.479 177.743 176.300 -0.059 0.000 1.186 32 M CA -0.080 55.176 55.300 -0.074 0.000 1.073 32 M CB 0.494 33.050 32.600 -0.072 0.000 1.419 32 M HN 0.466 nan 8.290 nan 0.000 0.490 33 D N 0.376 120.748 120.400 -0.046 0.000 2.264 33 D HA -0.128 4.513 4.640 0.000 0.000 0.208 33 D C 1.057 177.337 176.300 -0.033 0.000 0.966 33 D CA 1.121 55.099 54.000 -0.036 0.000 0.864 33 D CB 0.038 40.821 40.800 -0.029 0.000 0.933 33 D HN 0.612 nan 8.370 nan 0.000 0.499 34 N N -0.156 118.523 118.700 -0.035 0.000 2.515 34 N HA -0.030 4.710 4.740 0.000 0.000 0.185 34 N C 1.401 176.890 175.510 -0.034 0.000 1.109 34 N CA 1.273 54.305 53.050 -0.030 0.000 0.903 34 N CB -0.188 38.282 38.487 -0.028 0.000 0.969 34 N HN 0.145 nan 8.380 nan 0.000 0.450 35 G N -0.950 107.821 108.800 -0.048 0.000 2.157 35 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 35 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 35 G C -0.124 174.733 174.900 -0.072 0.000 0.979 35 G CA 0.174 45.239 45.100 -0.057 0.000 0.650 35 G HN 0.606 nan 8.290 nan 0.000 0.529 36 N N 0.084 118.738 118.700 -0.077 0.000 2.604 36 N HA 0.819 5.560 4.740 0.000 0.000 0.297 36 N C 0.406 175.830 175.510 -0.144 0.000 1.266 36 N CA -0.157 52.834 53.050 -0.098 0.000 0.961 36 N CB 1.217 39.661 38.487 -0.071 0.000 1.166 36 N HN 0.725 nan 8.380 nan 0.000 0.601 37 I N -2.462 118.001 120.570 -0.179 0.000 2.892 37 I HA 0.511 4.681 4.170 0.000 0.000 0.306 37 I C -0.288 175.727 176.117 -0.170 0.000 1.078 37 I CA -0.974 60.193 61.300 -0.222 0.000 1.032 37 I CB 1.760 39.530 38.000 -0.383 0.000 1.229 37 I HN 0.156 nan 8.210 nan 0.000 0.435 38 D N 2.718 123.027 120.400 -0.153 0.000 2.378 38 D HA 0.189 4.829 4.640 0.000 0.000 0.238 38 D C -0.041 176.194 176.300 -0.108 0.000 1.180 38 D CA 0.369 54.301 54.000 -0.112 0.000 0.895 38 D CB 1.338 42.079 40.800 -0.098 0.000 1.192 38 D HN 0.793 nan 8.370 nan 0.000 0.438 39 T N -0.474 114.036 114.554 -0.073 0.000 2.882 39 T HA 0.265 4.615 4.350 0.000 0.000 0.287 39 T C 0.434 175.109 174.700 -0.041 0.000 1.014 39 T CA -0.573 61.496 62.100 -0.051 0.000 1.049 39 T CB 1.228 70.078 68.868 -0.029 0.000 1.001 39 T HN 0.426 nan 8.240 nan 0.000 0.525 40 E N -0.915 119.273 120.200 -0.019 0.000 3.628 40 E HA -0.153 4.197 4.350 0.000 0.000 0.309 40 E C -0.176 176.408 176.600 -0.027 0.000 0.839 40 E CA 0.378 56.773 56.400 -0.009 0.000 1.123 40 E CB -1.945 27.748 29.700 -0.011 0.000 1.568 40 E HN 0.741 nan 8.360 nan 0.000 0.440 41 L N 1.134 122.330 121.223 -0.045 0.000 2.453 41 L HA 0.099 4.439 4.340 0.000 0.000 0.272 41 L C 0.988 177.843 176.870 -0.026 0.000 1.182 41 L CA -0.505 54.300 54.840 -0.058 0.000 0.858 41 L CB 0.121 42.121 42.059 -0.099 0.000 1.120 41 L HN 0.024 nan 8.230 nan 0.000 0.474 42 L N 4.602 125.809 121.223 -0.026 0.000 2.536 42 L HA 0.059 4.399 4.340 0.000 0.000 0.282 42 L C 0.757 177.647 176.870 0.032 0.000 1.147 42 L CA 0.560 55.410 54.840 0.016 0.000 0.936 42 L CB 0.789 42.837 42.059 -0.018 0.000 1.279 42 L HN 0.435 nan 8.230 nan 0.000 0.461 43 V N 4.491 124.447 119.914 0.070 0.000 2.379 43 V HA 0.279 4.399 4.120 0.000 0.000 0.245 43 V C 1.334 177.518 176.094 0.149 0.000 1.044 43 V CA 1.313 63.655 62.300 0.070 0.000 1.036 43 V CB -1.038 30.814 31.823 0.049 0.000 0.664 43 V HN 0.952 nan 8.190 nan 0.000 0.453 44 G N -1.510 107.406 108.800 0.193 0.000 2.340 44 G HA2 0.447 4.407 3.960 0.000 0.000 0.299 44 G HA3 0.447 4.407 3.960 0.000 0.000 0.299 44 G C -1.311 173.667 174.900 0.130 0.000 1.291 44 G CA -0.094 45.044 45.100 0.064 0.000 0.841 44 G HN -0.072 nan 8.290 nan 0.000 0.500 45 T N 1.086 115.586 114.554 -0.090 0.000 2.847 45 T HA 0.566 4.917 4.350 0.000 0.000 0.291 45 T C -0.175 174.561 174.700 0.061 0.000 0.998 45 T CA -0.259 61.861 62.100 0.033 0.000 0.967 45 T CB 1.115 70.008 68.868 0.041 0.000 0.954 45 T HN 0.459 nan 8.240 nan 0.000 0.441 46 L N 2.952 124.274 121.223 0.166 0.000 2.326 46 L HA 0.493 4.834 4.340 0.000 0.000 0.278 46 L C 0.430 177.408 176.870 0.180 0.000 1.092 46 L CA -0.405 54.572 54.840 0.228 0.000 0.810 46 L CB 1.047 43.182 42.059 0.127 0.000 1.153 46 L HN 0.576 nan 8.230 nan 0.000 0.439 47 T N 4.193 118.862 114.554 0.193 0.000 2.791 47 T HA 0.440 4.790 4.350 0.000 0.000 0.288 47 T C -0.561 174.294 174.700 0.260 0.000 0.999 47 T CA -0.386 61.816 62.100 0.169 0.000 0.952 47 T CB 1.273 70.194 68.868 0.088 0.000 0.938 47 T HN 0.188 nan 8.240 nan 0.000 0.444 48 L N 3.729 125.174 121.223 0.370 0.000 2.289 48 L HA 0.818 5.158 4.340 0.000 0.000 0.285 48 L C 0.265 177.341 176.870 0.342 0.000 1.049 48 L CA 0.298 55.385 54.840 0.412 0.000 0.804 48 L CB 0.719 43.138 42.059 0.600 0.000 1.195 48 L HN 0.764 nan 8.230 nan 0.000 0.428 49 G N 1.522 110.431 108.800 0.181 0.000 2.733 49 G HA2 0.526 4.487 3.960 0.000 0.000 0.288 49 G HA3 0.526 4.487 3.960 0.000 0.000 0.288 49 G C 0.201 175.007 174.900 -0.156 0.000 1.373 49 G CA -0.287 44.767 45.100 -0.077 0.000 0.895 49 G HN 1.239 nan 8.290 nan 0.000 0.479 50 G N -1.638 106.952 108.800 -0.350 0.000 2.159 50 G HA2 -0.161 3.799 3.960 0.000 0.000 0.256 50 G HA3 -0.161 3.799 3.960 0.000 0.000 0.256 50 G C 0.382 175.190 174.900 -0.152 0.000 0.977 50 G CA 1.056 46.031 45.100 -0.208 0.000 0.652 50 G HN 1.704 nan 8.290 nan 0.000 0.531 51 Y N -0.201 120.112 120.300 0.020 0.000 2.298 51 Y HA 0.710 5.260 4.550 0.000 0.000 0.329 51 Y C 0.866 176.773 175.900 0.011 0.000 1.293 51 Y CA -1.380 56.728 58.100 0.013 0.000 1.388 51 Y CB 0.513 38.984 38.460 0.019 0.000 1.309 51 Y HN 0.293 nan 8.280 nan 0.000 0.544 52 K N 0.346 120.882 120.400 0.228 0.000 2.414 52 K HA 0.079 4.399 4.320 0.000 0.000 0.272 52 K C -0.320 176.399 176.600 0.198 0.000 0.993 52 K CA -0.167 56.206 56.287 0.143 0.000 0.964 52 K CB 0.341 32.895 32.500 0.090 0.000 0.925 52 K HN 0.844 nan 8.250 nan 0.000 0.487 53 T N 2.704 117.329 114.554 0.119 0.000 2.871 53 T HA 0.191 4.541 4.350 0.000 0.000 0.296 53 T C 0.958 175.714 174.700 0.092 0.000 0.998 53 T CA 1.384 63.551 62.100 0.111 0.000 1.162 53 T CB 0.108 69.013 68.868 0.062 0.000 0.947 53 T HN 0.868 nan 8.240 nan 0.000 0.536 54 G N 3.444 112.300 108.800 0.094 0.000 2.175 54 G HA2 -0.266 3.695 3.960 0.000 0.000 0.244 54 G HA3 -0.266 3.695 3.960 0.000 0.000 0.244 54 G C 0.371 175.285 174.900 0.023 0.000 0.982 54 G CA 0.019 45.150 45.100 0.051 0.000 0.641 54 G HN 0.833 nan 8.290 nan 0.000 0.527 55 T N 2.279 116.847 114.554 0.024 0.000 2.933 55 T HA 0.433 4.783 4.350 0.000 0.000 0.306 55 T C 0.982 175.610 174.700 -0.121 0.000 1.045 55 T CA 1.077 63.138 62.100 -0.065 0.000 1.143 55 T CB 1.029 69.809 68.868 -0.146 0.000 1.003 55 T HN 1.066 nan 8.240 nan 0.000 0.540 56 T N -1.083 113.414 114.554 -0.096 0.000 2.952 56 T HA 0.412 4.762 4.350 0.000 0.000 0.286 56 T C 1.630 176.285 174.700 -0.074 0.000 1.024 56 T CA -0.442 61.616 62.100 -0.070 0.000 1.029 56 T CB 1.425 70.272 68.868 -0.035 0.000 1.094 56 T HN 0.464 nan 8.240 nan 0.000 0.515 57 S N 0.217 115.903 115.700 -0.022 0.000 2.440 57 S HA -0.156 4.314 4.470 0.000 0.000 0.238 57 S C 1.833 176.420 174.600 -0.022 0.000 1.010 57 S CA 1.371 59.586 58.200 0.025 0.000 0.972 57 S CB -1.468 61.789 63.200 0.096 0.000 0.774 57 S HN 0.989 nan 8.310 nan 0.000 0.501 58 T N -1.273 113.261 114.554 -0.035 0.000 3.067 58 T HA 0.184 4.534 4.350 0.000 0.000 0.261 58 T C 1.601 176.259 174.700 -0.071 0.000 1.110 58 T CA 0.715 62.787 62.100 -0.046 0.000 1.113 58 T CB -0.415 68.433 68.868 -0.033 0.000 0.917 58 T HN 0.339 nan 8.240 nan 0.000 0.499 59 S N 0.875 116.525 115.700 -0.083 0.000 2.607 59 S HA 0.228 4.699 4.470 0.000 0.000 0.224 59 S C 0.481 174.994 174.600 -0.146 0.000 0.969 59 S CA -0.205 57.937 58.200 -0.097 0.000 0.927 59 S CB -0.164 62.984 63.200 -0.086 0.000 0.772 59 S HN 0.403 nan 8.310 nan 0.000 0.533 60 V N 2.977 122.779 119.914 -0.186 0.000 2.398 60 V HA 0.464 4.584 4.120 0.000 0.000 0.286 60 V C -0.348 175.539 176.094 -0.345 0.000 1.026 60 V CA -0.916 61.191 62.300 -0.321 0.000 0.868 60 V CB 1.485 33.080 31.823 -0.379 0.000 0.982 60 V HN 0.142 nan 8.190 nan 0.000 0.443 61 N N 3.752 122.210 118.700 -0.405 0.000 2.491 61 N HA 0.464 5.205 4.740 0.000 0.000 0.274 61 N C -1.243 174.022 175.510 -0.408 0.000 1.023 61 N CA -0.456 52.411 53.050 -0.306 0.000 0.902 61 N CB 0.870 39.252 38.487 -0.176 0.000 1.267 61 N HN 0.416 nan 8.380 nan 0.000 0.503 62 F N 1.626 121.485 119.950 -0.152 0.000 2.420 62 F HA 0.314 4.841 4.527 0.000 0.000 0.352 62 F C 1.331 177.070 175.800 -0.101 0.000 1.108 62 F CA -0.227 57.693 58.000 -0.133 0.000 1.162 62 F CB 1.098 40.005 39.000 -0.155 0.000 1.118 62 F HN 0.287 nan 8.300 nan 0.000 0.510 63 T N -0.305 114.290 114.554 0.067 0.000 2.924 63 T HA 0.740 5.090 4.350 0.000 0.000 0.291 63 T C -1.138 173.564 174.700 0.003 0.000 1.045 63 T CA -0.867 61.243 62.100 0.017 0.000 1.015 63 T CB 2.364 71.221 68.868 -0.017 0.000 1.103 63 T HN 0.528 nan 8.240 nan 0.000 0.496 64 D N -0.103 120.286 120.400 -0.019 0.000 2.596 64 D HA 0.560 5.200 4.640 0.000 0.000 0.262 64 D C 1.076 177.352 176.300 -0.040 0.000 1.210 64 D CA -0.585 53.387 54.000 -0.048 0.000 0.873 64 D CB 1.122 41.872 40.800 -0.084 0.000 1.408 64 D HN 0.660 nan 8.370 nan 0.000 0.441 65 A N 0.555 123.345 122.820 -0.050 0.000 1.902 65 A HA 0.144 4.464 4.320 0.000 0.000 0.217 65 A C 2.149 179.716 177.584 -0.027 0.000 1.181 65 A CA 2.587 54.602 52.037 -0.038 0.000 0.623 65 A CB -1.310 17.663 19.000 -0.044 0.000 0.818 65 A HN 0.851 nan 8.150 nan 0.000 0.443 66 A N -1.451 121.352 122.820 -0.029 0.000 1.986 66 A HA 0.179 4.499 4.320 0.000 0.000 0.220 66 A C 2.334 179.921 177.584 0.005 0.000 1.171 66 A CA 2.008 54.039 52.037 -0.009 0.000 0.640 66 A CB -1.350 17.648 19.000 -0.003 0.000 0.811 66 A HN 2.044 nan 8.150 nan 0.000 0.451 67 G N -0.944 107.857 108.800 0.002 0.000 2.166 67 G HA2 -0.304 3.657 3.960 0.000 0.000 0.260 67 G HA3 -0.304 3.657 3.960 0.000 0.000 0.260 67 G C 0.009 174.923 174.900 0.022 0.000 0.986 67 G CA 0.614 45.718 45.100 0.006 0.000 0.683 67 G HN 0.680 nan 8.290 nan 0.000 0.527 68 D N 1.376 121.806 120.400 0.049 0.000 2.434 68 D HA 0.367 5.008 4.640 0.000 0.000 0.252 68 D C -1.847 174.484 176.300 0.051 0.000 1.185 68 D CA -1.251 52.802 54.000 0.088 0.000 0.886 68 D CB 0.749 41.648 40.800 0.166 0.000 1.148 68 D HN 0.170 nan 8.370 nan 0.000 0.483 69 P HA 0.051 nan 4.420 nan 0.000 0.267 69 P C 0.479 177.643 177.300 -0.226 0.000 1.205 69 P CA 0.232 63.291 63.100 -0.069 0.000 0.765 69 P CB 0.551 32.220 31.700 -0.052 0.000 0.828 70 M N -0.152 119.290 119.600 -0.264 0.000 2.966 70 M HA -0.255 4.225 4.480 0.000 0.000 0.199 70 M C -0.898 175.076 176.300 -0.544 0.000 0.610 70 M CA 1.537 56.548 55.300 -0.483 0.000 0.760 70 M CB -1.322 30.799 32.600 -0.799 0.000 2.724 70 M HN 0.343 nan 8.290 nan 0.000 0.289 71 Y N 0.251 120.575 120.300 0.040 0.000 2.462 71 Y HA 0.705 5.255 4.550 0.000 0.000 0.346 71 Y C -0.117 175.803 175.900 0.033 0.000 0.976 71 Y CA -1.290 56.838 58.100 0.047 0.000 1.044 71 Y CB 1.244 39.736 38.460 0.053 0.000 1.230 71 Y HN -0.039 nan 8.280 nan 0.000 0.455 72 L N 2.695 124.045 121.223 0.212 0.000 2.307 72 L HA 0.527 4.868 4.340 0.000 0.000 0.282 72 L C -0.391 176.552 176.870 0.122 0.000 1.051 72 L CA -0.504 54.395 54.840 0.099 0.000 0.804 72 L CB 1.490 43.569 42.059 0.034 0.000 1.197 72 L HN 0.664 nan 8.230 nan 0.000 0.431 73 T N 2.568 117.132 114.554 0.016 0.000 2.758 73 T HA 0.484 4.834 4.350 0.000 0.000 0.285 73 T C -0.457 174.182 174.700 -0.102 0.000 0.981 73 T CA -0.328 61.774 62.100 0.003 0.000 0.965 73 T CB 0.428 69.302 68.868 0.010 0.000 0.927 73 T HN 0.055 nan 8.240 nan 0.000 0.448 74 F N 2.122 121.823 119.950 -0.415 0.000 2.394 74 F HA 0.493 5.021 4.527 0.000 0.000 0.340 74 F C 1.168 176.905 175.800 -0.106 0.000 1.105 74 F CA -0.609 57.161 58.000 -0.383 0.000 1.124 74 F CB 1.306 39.801 39.000 -0.842 0.000 1.145 74 F HN 0.368 nan 8.300 nan 0.000 0.505 75 T N 1.517 116.168 114.554 0.162 0.000 2.863 75 T HA 0.414 4.764 4.350 0.000 0.000 0.285 75 T C -0.241 174.409 174.700 -0.084 0.000 1.009 75 T CA -0.968 61.201 62.100 0.114 0.000 0.989 75 T CB 1.433 70.303 68.868 0.005 0.000 1.004 75 T HN 0.633 nan 8.240 nan 0.000 0.455 76 S N 2.256 117.752 115.700 -0.340 0.000 2.589 76 S HA 0.161 4.631 4.470 0.000 0.000 0.265 76 S C 0.378 174.813 174.600 -0.274 0.000 1.342 76 S CA -0.318 57.475 58.200 -0.678 0.000 1.005 76 S CB 0.575 63.483 63.200 -0.486 0.000 0.909 76 S HN 0.631 nan 8.310 nan 0.000 0.555 77 Q N 0.078 119.743 119.800 -0.224 0.000 2.157 77 Q HA 0.211 4.551 4.340 0.000 0.000 0.229 77 Q C -0.164 175.793 176.000 -0.071 0.000 0.827 77 Q CA -0.020 55.717 55.803 -0.109 0.000 1.055 77 Q CB 0.533 29.226 28.738 -0.075 0.000 1.157 77 Q HN 0.864 nan 8.270 nan 0.000 0.482 78 D N -2.246 118.113 120.400 -0.068 0.000 2.349 78 D HA 0.163 4.803 4.640 0.000 0.000 0.214 78 D C 1.182 177.463 176.300 -0.032 0.000 1.063 78 D CA 0.564 54.549 54.000 -0.025 0.000 0.847 78 D CB 0.219 41.033 40.800 0.023 0.000 0.933 78 D HN 0.166 nan 8.370 nan 0.000 0.513 79 G N 0.753 109.518 108.800 -0.058 0.000 2.175 79 G HA2 -0.308 3.652 3.960 0.000 0.000 0.244 79 G HA3 -0.308 3.652 3.960 0.000 0.000 0.244 79 G C 0.894 175.741 174.900 -0.089 0.000 0.982 79 G CA 0.167 45.231 45.100 -0.060 0.000 0.641 79 G HN 0.336 nan 8.290 nan 0.000 0.527 80 N N 1.443 120.059 118.700 -0.140 0.000 2.280 80 N HA 0.097 4.837 4.740 0.000 0.000 0.192 80 N C 1.065 176.354 175.510 -0.369 0.000 1.109 80 N CA 0.527 53.415 53.050 -0.270 0.000 0.855 80 N CB -0.216 38.056 38.487 -0.359 0.000 0.974 80 N HN 0.537 nan 8.380 nan 0.000 0.482 81 N N 1.003 119.570 118.700 -0.222 0.000 2.693 81 N HA -0.200 4.541 4.740 0.000 0.000 0.249 81 N C -0.862 174.598 175.510 -0.083 0.000 1.119 81 N CA 0.643 53.614 53.050 -0.131 0.000 0.717 81 N CB -1.855 36.581 38.487 -0.085 0.000 1.071 81 N HN 0.474 nan 8.380 nan 0.000 0.555 82 H N 1.172 120.282 119.070 0.067 0.000 3.034 82 H HA 0.118 4.674 4.556 0.000 0.000 0.324 82 H C 0.942 176.450 175.328 0.299 0.000 1.015 82 H CA 0.794 56.952 56.048 0.183 0.000 1.429 82 H CB 0.628 30.553 29.762 0.271 0.000 1.429 82 H HN 0.330 nan 8.280 nan 0.000 0.585 83 Q N 2.076 122.110 119.800 0.390 0.000 2.451 83 Q HA 0.515 4.855 4.340 0.000 0.000 0.281 83 Q C -0.919 175.281 176.000 0.334 0.000 1.099 83 Q CA -0.957 55.043 55.803 0.328 0.000 0.806 83 Q CB 2.874 31.710 28.738 0.163 0.000 1.419 83 Q HN 0.565 nan 8.270 nan 0.000 0.427 84 F N -1.992 118.054 119.950 0.160 0.000 2.601 84 F HA 0.711 5.238 4.527 0.000 0.000 0.309 84 F C -0.674 175.173 175.800 0.078 0.000 1.089 84 F CA -0.937 57.084 58.000 0.035 0.000 0.940 84 F CB 1.262 40.195 39.000 -0.112 0.000 1.273 84 F HN 0.431 nan 8.300 nan 0.000 0.450 85 T N -0.216 114.438 114.554 0.166 0.000 2.934 85 T HA 0.812 5.162 4.350 0.000 0.000 0.283 85 T C -0.263 174.532 174.700 0.159 0.000 1.005 85 T CA -0.116 62.032 62.100 0.079 0.000 1.041 85 T CB 1.623 70.435 68.868 -0.094 0.000 1.042 85 T HN 1.102 nan 8.240 nan 0.000 0.505 86 T N -1.472 113.199 114.554 0.194 0.000 2.864 86 T HA 0.714 5.065 4.350 0.000 0.000 0.299 86 T C -1.076 173.808 174.700 0.307 0.000 1.166 86 T CA -1.222 61.017 62.100 0.231 0.000 1.007 86 T CB 1.942 70.970 68.868 0.268 0.000 1.219 86 T HN 1.030 nan 8.240 nan 0.000 0.506 87 K N 0.127 120.694 120.400 0.279 0.000 2.350 87 K HA 0.794 5.114 4.320 0.000 0.000 0.241 87 K C -1.450 175.261 176.600 0.185 0.000 0.994 87 K CA -1.115 55.337 56.287 0.274 0.000 0.839 87 K CB 2.169 34.854 32.500 0.309 0.000 1.244 87 K HN 0.393 nan 8.250 nan 0.000 0.443 88 V N 2.611 122.603 119.914 0.129 0.000 2.378 88 V HA 0.457 4.578 4.120 0.000 0.000 0.288 88 V C -0.560 175.645 176.094 0.185 0.000 1.016 88 V CA -0.639 61.717 62.300 0.093 0.000 0.840 88 V CB 0.683 32.438 31.823 -0.114 0.000 0.994 88 V HN 0.676 nan 8.190 nan 0.000 0.431 89 I N 3.794 124.532 120.570 0.279 0.000 2.548 89 I HA 0.565 4.735 4.170 0.000 0.000 0.287 89 I C 0.619 176.962 176.117 0.376 0.000 1.103 89 I CA -0.289 61.203 61.300 0.319 0.000 1.049 89 I CB 2.222 40.376 38.000 0.257 0.000 1.232 89 I HN 0.710 nan 8.210 nan 0.000 0.429 90 G N 5.276 114.271 108.800 0.326 0.000 2.535 90 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 90 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 90 G C -0.761 174.255 174.900 0.195 0.000 1.237 90 G CA -0.419 44.714 45.100 0.055 0.000 0.986 90 G HN 0.364 nan 8.290 nan 0.000 0.494 91 K N 0.739 121.241 120.400 0.170 0.000 2.397 91 K HA 0.278 4.598 4.320 0.000 0.000 0.253 91 K C -0.787 175.863 176.600 0.082 0.000 0.932 91 K CA -0.613 55.778 56.287 0.172 0.000 0.795 91 K CB 2.240 34.877 32.500 0.228 0.000 1.159 91 K HN 0.775 nan 8.250 nan 0.000 0.424 92 D N -0.173 120.277 120.400 0.083 0.000 2.478 92 D HA 0.077 4.717 4.640 0.000 0.000 0.274 92 D C 0.796 177.110 176.300 0.023 0.000 1.234 92 D CA -0.395 53.639 54.000 0.057 0.000 1.069 92 D CB 0.267 41.127 40.800 0.100 0.000 1.113 92 D HN 0.286 nan 8.370 nan 0.000 0.571 93 S N -1.026 114.684 115.700 0.016 0.000 2.423 93 S HA -0.136 4.334 4.470 0.000 0.000 0.231 93 S C 1.336 175.904 174.600 -0.054 0.000 1.014 93 S CA 0.449 58.644 58.200 -0.009 0.000 0.965 93 S CB -0.510 62.692 63.200 0.003 0.000 0.785 93 S HN 0.585 nan 8.310 nan 0.000 0.495 94 R N 1.031 121.475 120.500 -0.093 0.000 2.515 94 R HA 0.337 4.677 4.340 0.000 0.000 0.294 94 R C -0.554 175.463 176.300 -0.470 0.000 1.021 94 R CA 0.352 56.302 56.100 -0.250 0.000 1.081 94 R CB -0.559 29.595 30.300 -0.244 0.000 1.263 94 R HN 0.200 nan 8.270 nan 0.000 0.557 95 D N -0.055 120.191 120.400 -0.256 0.000 3.090 95 D HA -0.164 4.477 4.640 0.000 0.000 0.215 95 D C -0.938 175.264 176.300 -0.163 0.000 1.140 95 D CA 0.704 54.586 54.000 -0.196 0.000 0.937 95 D CB -1.228 39.453 40.800 -0.197 0.000 1.108 95 D HN 0.310 nan 8.370 nan 0.000 0.420 96 F N 0.787 120.760 119.950 0.037 0.000 2.389 96 F HA 0.256 4.783 4.527 0.000 0.000 0.337 96 F C 1.377 177.213 175.800 0.060 0.000 1.112 96 F CA -0.975 57.050 58.000 0.042 0.000 1.192 96 F CB 0.555 39.576 39.000 0.035 0.000 1.185 96 F HN -0.188 nan 8.300 nan 0.000 0.552 97 D N 2.759 123.335 120.400 0.292 0.000 2.488 97 D HA 0.120 4.760 4.640 0.000 0.000 0.238 97 D C -0.117 176.295 176.300 0.186 0.000 1.138 97 D CA 0.698 54.823 54.000 0.208 0.000 0.873 97 D CB 0.576 41.479 40.800 0.172 0.000 1.183 97 D HN 0.224 nan 8.370 nan 0.000 0.458 98 I N 1.439 122.122 120.570 0.188 0.000 2.354 98 I HA 0.099 4.269 4.170 0.000 0.000 0.286 98 I C 0.174 176.435 176.117 0.241 0.000 1.007 98 I CA -0.474 60.939 61.300 0.187 0.000 1.167 98 I CB 1.403 39.500 38.000 0.161 0.000 1.320 98 I HN 0.078 nan 8.210 nan 0.000 0.458 99 S N 8.629 124.436 115.700 0.179 0.000 2.474 99 S HA 0.443 4.913 4.470 0.000 0.000 0.320 99 S C -2.162 172.509 174.600 0.119 0.000 1.067 99 S CA -1.485 56.806 58.200 0.151 0.000 1.127 99 S CB 0.583 63.838 63.200 0.091 0.000 0.971 99 S HN 0.369 nan 8.310 nan 0.000 0.472 100 P HA 0.221 nan 4.420 nan 0.000 0.274 100 P C -0.825 176.470 177.300 -0.009 0.000 1.256 100 P CA -0.593 62.508 63.100 0.002 0.000 0.795 100 P CB 0.676 32.280 31.700 -0.160 0.000 1.038 101 K N 0.129 120.494 120.400 -0.058 0.000 2.350 101 K HA 0.332 4.652 4.320 0.000 0.000 0.279 101 K C -0.543 176.048 176.600 -0.016 0.000 1.027 101 K CA -0.371 55.886 56.287 -0.051 0.000 0.969 101 K CB 0.403 32.858 32.500 -0.076 0.000 0.954 101 K HN 0.197 nan 8.250 nan 0.000 0.474 102 V N 4.447 124.354 119.914 -0.012 0.000 2.407 102 V HA 0.107 4.227 4.120 0.000 0.000 0.291 102 V C -0.128 175.952 176.094 -0.023 0.000 1.018 102 V CA -0.980 61.332 62.300 0.020 0.000 0.842 102 V CB 1.174 33.008 31.823 0.019 0.000 0.996 102 V HN 0.886 nan 8.190 nan 0.000 0.426 103 N N 4.138 122.833 118.700 -0.007 0.000 2.721 103 N HA -0.229 4.511 4.740 0.000 0.000 0.249 103 N C 1.220 176.708 175.510 -0.037 0.000 1.072 103 N CA 1.480 54.517 53.050 -0.021 0.000 0.710 103 N CB -0.946 37.533 38.487 -0.013 0.000 0.993 103 N HN 1.532 nan 8.380 nan 0.000 0.547 104 G N -1.156 107.616 108.800 -0.046 0.000 2.199 104 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 104 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 104 G C -0.152 174.716 174.900 -0.052 0.000 0.982 104 G CA 0.711 45.781 45.100 -0.049 0.000 0.632 104 G HN 0.546 nan 8.290 nan 0.000 0.529 105 E N 0.084 120.245 120.200 -0.064 0.000 2.238 105 E HA 0.506 4.857 4.350 0.000 0.000 0.267 105 E C -0.014 176.539 176.600 -0.078 0.000 0.887 105 E CA -0.810 55.547 56.400 -0.073 0.000 0.769 105 E CB 1.077 30.723 29.700 -0.090 0.000 1.187 105 E HN 0.336 nan 8.360 nan 0.000 0.416 110 D N 1.927 122.329 120.400 0.003 0.000 2.581 110 D HA 0.280 4.920 4.640 0.000 0.000 0.238 110 D C -0.678 175.632 176.300 0.017 0.000 1.145 110 D CA 0.648 54.646 54.000 -0.003 0.000 0.866 110 D CB 1.058 41.846 40.800 -0.019 0.000 1.151 110 D HN 0.122 nan 8.370 nan 0.000 0.500 111 D N 2.545 122.949 120.400 0.005 0.000 2.456 111 D HA 0.232 4.873 4.640 0.000 0.000 0.219 111 D C -0.872 175.437 176.300 0.015 0.000 1.126 111 D CA -0.372 53.634 54.000 0.009 0.000 0.890 111 D CB 0.547 41.345 40.800 -0.003 0.000 1.025 111 D HN -0.058 nan 8.370 nan 0.000 0.511 112 V N 3.531 123.462 119.914 0.028 0.000 2.612 112 V HA 0.327 4.448 4.120 0.000 0.000 0.301 112 V C 0.118 176.220 176.094 0.014 0.000 1.046 112 V CA -0.830 61.490 62.300 0.033 0.000 0.946 112 V CB 2.174 34.030 31.823 0.056 0.000 1.003 112 V HN 0.223 nan 8.190 nan 0.000 0.459 113 V N 6.184 126.106 119.914 0.013 0.000 2.455 113 V HA 0.242 4.363 4.120 0.000 0.000 0.273 113 V C 0.370 176.461 176.094 -0.005 0.000 1.045 113 V CA -0.262 62.039 62.300 0.001 0.000 0.976 113 V CB 0.962 32.795 31.823 0.016 0.000 0.993 113 V HN 0.572 nan 8.190 nan 0.000 0.475 114 L N 4.141 125.332 121.223 -0.053 0.000 2.483 114 L HA 0.320 4.660 4.340 0.000 0.000 0.275 114 L C 1.085 177.988 176.870 0.055 0.000 1.220 114 L CA -0.005 54.794 54.840 -0.068 0.000 0.833 114 L CB 0.249 42.100 42.059 -0.347 0.000 1.102 114 L HN 0.778 nan 8.230 nan 0.000 0.490 115 A N 1.996 124.862 122.820 0.077 0.000 2.448 115 A HA 0.177 4.497 4.320 0.000 0.000 0.239 115 A C 0.365 178.060 177.584 0.185 0.000 1.080 115 A CA -0.155 51.941 52.037 0.098 0.000 0.779 115 A CB 0.003 19.031 19.000 0.047 0.000 1.026 115 A HN 0.702 nan 8.150 nan 0.000 0.499 116 T N 1.204 115.824 114.554 0.110 0.000 2.853 116 T HA 0.458 4.808 4.350 0.000 0.000 0.298 116 T C 1.482 176.195 174.700 0.022 0.000 0.978 116 T CA 1.461 63.612 62.100 0.085 0.000 1.152 116 T CB 0.252 69.146 68.868 0.044 0.000 0.914 116 T HN 1.999 nan 8.240 nan 0.000 0.539 117 G N 3.887 112.642 108.800 -0.075 0.000 5.353 117 G HA2 -0.271 3.689 3.960 0.000 0.000 0.283 117 G HA3 -0.271 3.689 3.960 0.000 0.000 0.283 117 G C 0.335 175.044 174.900 -0.317 0.000 1.457 117 G CA 0.433 45.417 45.100 -0.192 0.000 0.951 117 G HN 1.502 nan 8.290 nan 0.000 0.731 118 S N -0.434 115.211 115.700 -0.092 0.000 2.667 118 S HA 0.775 5.245 4.470 0.000 0.000 0.292 118 S C -0.978 173.695 174.600 0.122 0.000 1.126 118 S CA 0.586 58.789 58.200 0.004 0.000 0.881 118 S CB 2.615 65.809 63.200 -0.009 0.000 1.132 118 S HN 1.649 nan 8.310 nan 0.000 0.492 119 Q N 0.814 120.695 119.800 0.135 0.000 2.268 119 Q HA 0.454 4.794 4.340 0.000 0.000 0.266 119 Q C -2.348 173.519 176.000 -0.221 0.000 1.006 119 Q CA -0.213 55.554 55.803 -0.060 0.000 0.824 119 Q CB 1.766 30.466 28.738 -0.062 0.000 1.306 119 Q HN 0.721 nan 8.270 nan 0.000 0.424 120 D N 3.322 123.496 120.400 -0.377 0.000 2.255 120 D HA 0.395 5.035 4.640 0.000 0.000 0.249 120 D C -0.755 174.990 176.300 -0.926 0.000 1.078 120 D CA 0.344 54.054 54.000 -0.482 0.000 0.896 120 D CB 0.535 41.068 40.800 -0.447 0.000 1.194 120 D HN 0.374 nan 8.370 nan 0.000 0.429 121 F N 0.920 120.622 119.950 -0.413 0.000 2.520 121 F HA 0.420 4.947 4.527 0.000 0.000 0.322 121 F C -0.098 175.394 175.800 -0.513 0.000 1.103 121 F CA -1.069 56.684 58.000 -0.412 0.000 0.926 121 F CB 1.105 40.019 39.000 -0.143 0.000 1.154 121 F HN 0.110 nan 8.300 nan 0.000 0.453 122 F N 2.111 122.180 119.950 0.198 0.000 2.404 122 F HA 0.497 5.025 4.527 0.000 0.000 0.345 122 F C 0.033 175.919 175.800 0.144 0.000 1.110 122 F CA -1.138 56.943 58.000 0.136 0.000 1.130 122 F CB 0.921 39.973 39.000 0.087 0.000 1.129 122 F HN 0.007 nan 8.300 nan 0.000 0.500 123 V N 5.206 125.308 119.914 0.314 0.000 2.408 123 V HA 0.329 4.450 4.120 0.000 0.000 0.267 123 V C 0.135 176.365 176.094 0.227 0.000 1.047 123 V CA -0.576 61.880 62.300 0.259 0.000 0.937 123 V CB 0.361 32.376 31.823 0.319 0.000 0.999 123 V HN 0.585 nan 8.190 nan 0.000 0.472 124 R N 3.047 123.664 120.500 0.196 0.000 2.445 124 R HA 0.441 4.782 4.340 0.000 0.000 0.308 124 R C 0.174 176.541 176.300 0.113 0.000 0.961 124 R CA -0.388 55.794 56.100 0.137 0.000 0.862 124 R CB 2.038 32.418 30.300 0.134 0.000 1.144 124 R HN 0.802 nan 8.270 nan 0.000 0.447 125 S N 2.014 117.744 115.700 0.051 0.000 2.562 125 S HA 0.208 4.678 4.470 0.000 0.000 0.281 125 S C 1.188 175.803 174.600 0.024 0.000 1.333 125 S CA -0.367 57.850 58.200 0.028 0.000 1.052 125 S CB 0.664 63.804 63.200 -0.101 0.000 0.884 125 S HN 0.573 nan 8.310 nan 0.000 0.506 126 I N 2.280 122.870 120.570 0.033 0.000 3.325 126 I HA 0.485 4.655 4.170 0.000 0.000 0.237 126 I C 1.396 177.485 176.117 -0.047 0.000 1.068 126 I CA 0.544 61.828 61.300 -0.027 0.000 1.511 126 I CB -0.080 37.851 38.000 -0.115 0.000 1.409 126 I HN 0.890 nan 8.210 nan 0.000 0.464 127 G N -0.318 108.469 108.800 -0.021 0.000 2.322 127 G HA2 0.219 4.179 3.960 0.000 0.000 0.295 127 G HA3 0.219 4.179 3.960 0.000 0.000 0.295 127 G C -1.305 173.615 174.900 0.034 0.000 1.369 127 G CA -0.315 44.763 45.100 -0.037 0.000 0.821 127 G HN 0.091 nan 8.290 nan 0.000 0.536 128 S N -0.700 115.006 115.700 0.011 0.000 2.558 128 S HA 0.152 4.622 4.470 0.000 0.000 0.288 128 S C 1.411 176.053 174.600 0.070 0.000 1.318 128 S CA 0.263 58.507 58.200 0.073 0.000 1.056 128 S CB 0.734 63.954 63.200 0.033 0.000 0.853 128 S HN 0.532 nan 8.310 nan 0.000 0.505 129 K N 2.261 122.723 120.400 0.104 0.000 2.439 129 K HA 0.082 4.403 4.320 0.000 0.000 0.197 129 K C 0.767 177.401 176.600 0.056 0.000 1.041 129 K CA 0.754 57.081 56.287 0.068 0.000 0.970 129 K CB -0.305 32.243 32.500 0.080 0.000 0.773 129 K HN 0.894 nan 8.250 nan 0.000 0.479 130 G N -0.385 108.456 108.800 0.067 0.000 2.677 130 G HA2 0.332 4.293 3.960 0.000 0.000 0.321 130 G HA3 0.332 4.293 3.960 0.000 0.000 0.321 130 G C -0.364 174.581 174.900 0.074 0.000 1.449 130 G CA -0.616 44.517 45.100 0.055 0.000 1.064 130 G HN 0.384 nan 8.290 nan 0.000 0.627 131 G N 0.685 109.522 108.800 0.062 0.000 2.619 131 G HA2 0.276 4.236 3.960 0.000 0.000 0.686 131 G HA3 0.276 4.236 3.960 0.000 0.000 0.686 131 G C -0.215 174.727 174.900 0.070 0.000 1.256 131 G CA -0.369 44.775 45.100 0.075 0.000 0.826 131 G HN 1.008 nan 8.290 nan 0.000 0.619 132 K N 0.149 120.581 120.400 0.053 0.000 2.412 132 K HA 0.367 4.688 4.320 0.000 0.000 0.281 132 K C 0.731 177.306 176.600 -0.041 0.000 1.027 132 K CA -0.098 56.191 56.287 0.003 0.000 0.989 132 K CB 0.668 33.164 32.500 -0.007 0.000 0.935 132 K HN 0.403 nan 8.250 nan 0.000 0.475 133 L N 2.355 123.528 121.223 -0.084 0.000 2.371 133 L HA 0.266 4.606 4.340 0.000 0.000 0.272 133 L C 0.352 177.068 176.870 -0.258 0.000 1.124 133 L CA -0.486 54.263 54.840 -0.151 0.000 0.816 133 L CB 1.116 43.121 42.059 -0.089 0.000 1.129 133 L HN 0.696 nan 8.230 nan 0.000 0.448 134 A N 2.469 125.033 122.820 -0.427 0.000 2.306 134 A HA 0.744 5.064 4.320 0.000 0.000 0.314 134 A C 0.122 177.742 177.584 0.060 0.000 1.164 134 A CA -0.512 51.403 52.037 -0.204 0.000 0.822 134 A CB 1.029 19.883 19.000 -0.243 0.000 1.130 134 A HN 0.790 nan 8.150 nan 0.000 0.496 135 A N 1.182 124.030 122.820 0.048 0.000 2.483 135 A HA 0.613 4.933 4.320 0.000 0.000 0.238 135 A C 0.910 178.590 177.584 0.159 0.000 1.070 135 A CA 0.857 52.953 52.037 0.098 0.000 0.770 135 A CB -0.166 18.857 19.000 0.038 0.000 1.008 135 A HN 2.679 nan 8.150 nan 0.000 0.497 136 G N 1.163 110.091 108.800 0.214 0.000 2.356 136 G HA2 0.364 4.324 3.960 0.000 0.000 0.288 136 G HA3 0.364 4.324 3.960 0.000 0.000 0.288 136 G C -1.456 173.604 174.900 0.267 0.000 1.302 136 G CA -0.985 44.222 45.100 0.178 0.000 0.887 136 G HN 0.661 nan 8.290 nan 0.000 0.521 137 K N -0.133 120.367 120.400 0.167 0.000 2.205 137 K HA 0.564 4.885 4.320 0.000 0.000 0.279 137 K C -1.375 175.330 176.600 0.175 0.000 1.027 137 K CA -0.172 56.243 56.287 0.213 0.000 0.932 137 K CB 1.300 33.872 32.500 0.120 0.000 1.032 137 K HN 0.436 nan 8.250 nan 0.000 0.466 138 Y N -0.089 120.342 120.300 0.219 0.000 2.425 138 Y HA 0.271 4.822 4.550 0.000 0.000 0.344 138 Y C 0.646 176.714 175.900 0.280 0.000 0.969 138 Y CA -0.709 57.556 58.100 0.274 0.000 1.052 138 Y CB 2.111 40.826 38.460 0.425 0.000 1.215 138 Y HN 0.609 nan 8.280 nan 0.000 0.451 139 T N -1.227 113.458 114.554 0.218 0.000 2.906 139 T HA 0.695 5.046 4.350 0.000 0.000 0.295 139 T C -1.610 172.918 174.700 -0.288 0.000 1.075 139 T CA -0.770 61.328 62.100 -0.004 0.000 1.005 139 T CB 2.527 71.374 68.868 -0.035 0.000 1.136 139 T HN 0.444 nan 8.240 nan 0.000 0.498 140 D N 0.052 120.130 120.400 -0.537 0.000 2.970 140 D HA 0.537 5.177 4.640 0.000 0.000 0.230 140 D C -0.834 175.238 176.300 -0.381 0.000 1.276 140 D CA -0.367 53.307 54.000 -0.543 0.000 0.910 140 D CB 1.937 42.190 40.800 -0.912 0.000 1.590 140 D HN 0.943 nan 8.370 nan 0.000 0.551 141 A N 3.057 125.734 122.820 -0.238 0.000 2.310 141 A HA 0.556 4.876 4.320 0.000 0.000 0.300 141 A C -0.410 177.086 177.584 -0.147 0.000 1.269 141 A CA -0.393 51.543 52.037 -0.168 0.000 0.909 141 A CB 0.346 19.281 19.000 -0.109 0.000 1.144 141 A HN 0.384 nan 8.150 nan 0.000 0.540 142 V N 3.324 123.157 119.914 -0.136 0.000 2.435 142 V HA 0.460 4.580 4.120 0.000 0.000 0.290 142 V C 0.311 176.405 176.094 -0.000 0.000 1.030 142 V CA -0.275 61.982 62.300 -0.072 0.000 0.881 142 V CB 1.751 33.517 31.823 -0.095 0.000 0.983 142 V HN 0.894 nan 8.190 nan 0.000 0.445 143 T N 4.160 118.728 114.554 0.022 0.000 2.823 143 T HA 0.499 4.850 4.350 0.000 0.000 0.279 143 T C -0.547 174.167 174.700 0.024 0.000 0.998 143 T CA -0.333 61.777 62.100 0.016 0.000 0.994 143 T CB 1.854 70.713 68.868 -0.016 0.000 0.960 143 T HN 0.425 nan 8.240 nan 0.000 0.448 144 V N 3.770 123.673 119.914 -0.019 0.000 2.398 144 V HA 0.538 4.658 4.120 0.000 0.000 0.286 144 V C -0.305 175.683 176.094 -0.176 0.000 1.026 144 V CA -0.242 61.934 62.300 -0.206 0.000 0.868 144 V CB 1.628 33.266 31.823 -0.308 0.000 0.982 144 V HN 1.024 nan 8.190 nan 0.000 0.443 145 T N 6.353 120.777 114.554 -0.217 0.000 2.758 145 T HA 0.483 4.833 4.350 0.000 0.000 0.285 145 T C -0.446 174.143 174.700 -0.184 0.000 0.981 145 T CA -0.283 61.725 62.100 -0.153 0.000 0.965 145 T CB 1.256 70.055 68.868 -0.114 0.000 0.927 145 T HN 0.456 nan 8.240 nan 0.000 0.448 146 V N 3.885 123.723 119.914 -0.127 0.000 2.350 146 V HA 0.337 4.457 4.120 0.000 0.000 0.276 146 V C 0.586 176.641 176.094 -0.065 0.000 1.028 146 V CA -0.652 61.585 62.300 -0.105 0.000 0.860 146 V CB 1.113 32.905 31.823 -0.052 0.000 0.990 146 V HN 0.944 nan 8.190 nan 0.000 0.453 147 S N 3.836 119.493 115.700 -0.072 0.000 2.634 147 S HA 0.276 4.746 4.470 0.000 0.000 0.261 147 S C 0.763 175.344 174.600 -0.031 0.000 1.271 147 S CA -0.580 57.590 58.200 -0.049 0.000 0.985 147 S CB 0.145 63.313 63.200 -0.053 0.000 0.968 147 S HN 0.911 nan 8.310 nan 0.000 0.568 148 N N 0.876 119.563 118.700 -0.022 0.000 2.725 148 N HA -0.133 4.608 4.740 0.000 0.000 0.251 148 N C -0.668 174.843 175.510 0.001 0.000 1.031 148 N CA 0.699 53.742 53.050 -0.012 0.000 0.720 148 N CB -0.758 37.720 38.487 -0.016 0.000 0.930 148 N HN 0.474 nan 8.380 nan 0.000 0.543 149 Q N 0.000 119.803 119.800 0.005 0.000 2.315 149 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 149 Q CA 0.000 55.814 55.803 0.019 0.000 1.022 149 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 149 Q HN 0.000 nan 8.270 nan 0.000 0.481