REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ekn_1_A DATA FIRST_RESID 12 DATA SEQUENCE GVKMVEIGYK DVVFRKAVAK GRIKLKPETV KLIKEGKIEK GNVLATAQIA DATA SEQUENCE GILAVKRTPE LIPLCHPIPI TGVDITFDFG EDYIEVTCEV RAYYKTGVEM DATA SEQUENCE EALTGVTVAL LAIWDMVKAV EKDEKGQYPY TRIENVHVVE KVKTH 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 12 G C 0.000 174.898 174.900 -0.003 0.000 0.946 12 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 13 V N -2.271 117.640 119.914 -0.004 0.000 2.962 13 V HA 0.948 5.068 4.120 0.000 0.000 0.313 13 V C -0.657 175.435 176.094 -0.003 0.000 1.099 13 V CA -1.287 61.010 62.300 -0.005 0.000 0.971 13 V CB 2.105 33.921 31.823 -0.011 0.000 1.028 13 V HN 0.984 nan 8.190 nan 0.000 0.430 14 K N 3.970 124.369 120.400 -0.001 0.000 2.640 14 K HA 0.504 4.824 4.320 0.000 0.000 0.245 14 K C -0.613 175.991 176.600 0.007 0.000 0.962 14 K CA -0.611 55.679 56.287 0.006 0.000 0.896 14 K CB 1.766 34.274 32.500 0.013 0.000 1.147 14 K HN 1.036 nan 8.250 nan 0.000 0.445 15 M N 3.919 123.518 119.600 -0.003 0.000 2.245 15 M HA 0.117 4.597 4.480 0.000 0.000 0.330 15 M C -0.735 175.592 176.300 0.045 0.000 1.098 15 M CA -0.187 55.106 55.300 -0.011 0.000 1.172 15 M CB 0.845 33.407 32.600 -0.064 0.000 1.467 15 M HN 0.293 nan 8.290 nan 0.000 0.454 16 V N 3.668 123.641 119.914 0.097 0.000 2.432 16 V HA 0.186 4.306 4.120 0.000 0.000 0.275 16 V C -0.122 176.089 176.094 0.196 0.000 1.043 16 V CA -0.621 61.761 62.300 0.137 0.000 0.925 16 V CB 1.101 32.999 31.823 0.125 0.000 0.985 16 V HN 0.828 nan 8.190 nan 0.000 0.466 17 E N 4.426 124.701 120.200 0.125 0.000 2.360 17 E HA 0.248 4.598 4.350 0.000 0.000 0.269 17 E C 0.409 176.930 176.600 -0.132 0.000 1.022 17 E CA 0.113 56.563 56.400 0.084 0.000 0.887 17 E CB 0.750 30.542 29.700 0.154 0.000 0.990 17 E HN 0.647 nan 8.360 nan 0.000 0.426 18 I N 1.091 121.487 120.570 -0.290 0.000 4.557 18 I HA 0.452 4.622 4.170 0.000 0.000 0.333 18 I C 1.418 177.178 176.117 -0.596 0.000 1.332 18 I CA -0.102 60.858 61.300 -0.566 0.000 1.240 18 I CB 0.485 38.110 38.000 -0.625 0.000 1.312 18 I HN 0.545 nan 8.210 nan 0.000 0.457 19 G N 2.656 111.242 108.800 -0.356 0.000 2.469 19 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 19 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 19 G C 1.418 176.203 174.900 -0.191 0.000 1.136 19 G CA 1.748 46.721 45.100 -0.213 0.000 0.759 19 G HN 0.766 nan 8.290 nan 0.000 0.562 20 Y N 0.242 120.502 120.300 -0.066 0.000 2.544 20 Y HA 0.462 5.012 4.550 0.000 0.000 0.286 20 Y C 1.162 177.026 175.900 -0.060 0.000 1.141 20 Y CA -0.812 57.259 58.100 -0.050 0.000 1.299 20 Y CB -0.234 38.208 38.460 -0.031 0.000 1.030 20 Y HN -0.047 nan 8.280 nan 0.000 0.543 21 K N 1.851 121.992 120.400 -0.432 0.000 2.219 21 K HA 0.042 4.362 4.320 0.000 0.000 0.258 21 K C -0.378 176.136 176.600 -0.142 0.000 1.008 21 K CA -0.414 55.728 56.287 -0.242 0.000 0.928 21 K CB 0.345 32.610 32.500 -0.392 0.000 0.983 21 K HN 0.138 nan 8.250 nan 0.000 0.484 22 D N 0.843 121.211 120.400 -0.054 0.000 2.339 22 D HA 0.061 4.701 4.640 0.000 0.000 0.245 22 D C -0.375 175.873 176.300 -0.086 0.000 1.115 22 D CA -0.229 53.764 54.000 -0.011 0.000 0.917 22 D CB 1.082 41.961 40.800 0.131 0.000 1.192 22 D HN 0.009 nan 8.370 nan 0.000 0.428 23 V N 2.301 122.196 119.914 -0.031 0.000 2.389 23 V HA 0.230 4.350 4.120 0.000 0.000 0.264 23 V C 0.538 176.656 176.094 0.040 0.000 1.049 23 V CA -0.280 62.016 62.300 -0.008 0.000 0.932 23 V CB 0.734 32.600 31.823 0.071 0.000 1.011 23 V HN 0.369 nan 8.190 nan 0.000 0.475 24 V N 2.748 122.646 119.914 -0.027 0.000 3.102 24 V HA 0.670 4.790 4.120 0.000 0.000 0.312 24 V C -0.607 175.447 176.094 -0.066 0.000 1.135 24 V CA -1.223 61.049 62.300 -0.048 0.000 1.022 24 V CB 1.983 33.629 31.823 -0.294 0.000 1.056 24 V HN 0.512 nan 8.190 nan 0.000 0.436 25 F N 2.486 122.287 119.950 -0.248 0.000 2.538 25 F HA 0.652 5.179 4.527 0.000 0.000 0.371 25 F C 0.437 176.035 175.800 -0.336 0.000 1.087 25 F CA 0.051 57.729 58.000 -0.537 0.000 1.250 25 F CB 0.338 39.037 39.000 -0.502 0.000 1.110 25 F HN 0.627 nan 8.300 nan 0.000 0.570 26 R N 5.341 125.132 120.500 -1.181 0.000 2.575 26 R HA 0.444 4.784 4.340 0.000 0.000 0.293 26 R C -1.362 174.327 176.300 -1.018 0.000 0.983 26 R CA -1.143 54.448 56.100 -0.847 0.000 0.887 26 R CB 2.195 32.240 30.300 -0.424 0.000 1.184 26 R HN 0.646 nan 8.270 nan 0.000 0.445 27 K N 1.628 121.617 120.400 -0.685 0.000 2.468 27 K HA 0.739 5.059 4.320 0.000 0.000 0.252 27 K C -1.892 174.573 176.600 -0.225 0.000 0.932 27 K CA -0.604 55.425 56.287 -0.430 0.000 0.794 27 K CB 2.191 34.518 32.500 -0.288 0.000 1.241 27 K HN 0.690 nan 8.250 nan 0.000 0.428 28 A N 2.790 125.512 122.820 -0.163 0.000 2.422 28 A HA 0.665 4.985 4.320 0.000 0.000 0.302 28 A C -1.529 175.996 177.584 -0.098 0.000 1.041 28 A CA -0.670 51.297 52.037 -0.117 0.000 0.708 28 A CB 1.814 20.749 19.000 -0.109 0.000 1.257 28 A HN 0.355 nan 8.150 nan 0.000 0.414 29 V N 1.306 121.164 119.914 -0.092 0.000 2.531 29 V HA 0.768 4.888 4.120 0.000 0.000 0.301 29 V C 0.257 176.270 176.094 -0.135 0.000 1.034 29 V CA -0.137 62.103 62.300 -0.099 0.000 0.865 29 V CB 1.342 33.116 31.823 -0.081 0.000 0.995 29 V HN 1.395 nan 8.190 nan 0.000 0.424 30 A N 5.118 127.846 122.820 -0.152 0.000 2.380 30 A HA 0.950 5.270 4.320 0.000 0.000 0.315 30 A C -0.657 176.788 177.584 -0.233 0.000 1.101 30 A CA -0.787 51.124 52.037 -0.210 0.000 0.771 30 A CB 1.777 20.690 19.000 -0.145 0.000 1.287 30 A HN 0.755 nan 8.150 nan 0.000 0.436 31 K N -0.116 120.072 120.400 -0.354 0.000 2.443 31 K HA 0.747 5.067 4.320 0.000 0.000 0.251 31 K C -0.430 176.100 176.600 -0.117 0.000 0.972 31 K CA -0.640 55.507 56.287 -0.232 0.000 0.833 31 K CB 2.855 35.224 32.500 -0.220 0.000 1.317 31 K HN 1.104 nan 8.250 nan 0.000 0.441 32 G N 0.879 109.670 108.800 -0.016 0.000 2.646 32 G HA2 0.551 4.511 3.960 0.000 0.000 0.291 32 G HA3 0.551 4.511 3.960 0.000 0.000 0.291 32 G C -1.807 173.116 174.900 0.039 0.000 1.445 32 G CA -0.882 44.241 45.100 0.038 0.000 0.814 32 G HN 0.628 nan 8.290 nan 0.000 0.495 33 R N -0.538 119.982 120.500 0.033 0.000 2.808 33 R HA 0.808 5.148 4.340 0.000 0.000 0.272 33 R C -1.618 174.712 176.300 0.051 0.000 0.995 33 R CA -1.053 55.070 56.100 0.037 0.000 0.917 33 R CB 2.319 32.579 30.300 -0.067 0.000 1.217 33 R HN 0.618 nan 8.270 nan 0.000 0.471 34 I N 1.875 122.491 120.570 0.078 0.000 2.389 34 I HA 0.354 4.524 4.170 0.000 0.000 0.288 34 I C -0.768 175.373 176.117 0.039 0.000 0.999 34 I CA -1.048 60.274 61.300 0.036 0.000 1.129 34 I CB 1.597 39.609 38.000 0.020 0.000 1.288 34 I HN 0.524 nan 8.210 nan 0.000 0.444 35 K N 7.958 128.357 120.400 -0.003 0.000 2.322 35 K HA 0.528 4.848 4.320 0.000 0.000 0.283 35 K C -0.932 175.643 176.600 -0.042 0.000 1.042 35 K CA -0.143 56.165 56.287 0.035 0.000 0.958 35 K CB 1.167 33.684 32.500 0.028 0.000 0.984 35 K HN 0.590 nan 8.250 nan 0.000 0.473 36 L N 1.549 122.775 121.223 0.006 0.000 2.341 36 L HA 0.438 4.778 4.340 0.000 0.000 0.254 36 L C 0.089 176.948 176.870 -0.018 0.000 1.040 36 L CA -1.190 53.629 54.840 -0.034 0.000 0.837 36 L CB 1.659 43.692 42.059 -0.043 0.000 1.425 36 L HN 0.355 nan 8.230 nan 0.000 0.414 37 K N 1.015 121.385 120.400 -0.049 0.000 2.355 37 K HA 0.108 4.428 4.320 0.000 0.000 0.270 37 K C -1.796 174.757 176.600 -0.079 0.000 1.003 37 K CA -1.230 54.989 56.287 -0.113 0.000 0.957 37 K CB 0.670 33.070 32.500 -0.166 0.000 0.939 37 K HN 0.215 nan 8.250 nan 0.000 0.482 38 P HA -0.215 nan 4.420 nan 0.000 0.215 38 P C 0.965 178.224 177.300 -0.068 0.000 1.153 38 P CA 1.145 64.204 63.100 -0.068 0.000 0.853 38 P CB 0.215 31.874 31.700 -0.069 0.000 0.788 39 E N -0.845 119.309 120.200 -0.077 0.000 2.110 39 E HA -0.158 4.192 4.350 0.000 0.000 0.193 39 E C 1.483 178.051 176.600 -0.054 0.000 0.988 39 E CA 1.548 57.909 56.400 -0.067 0.000 0.804 39 E CB -0.330 29.329 29.700 -0.068 0.000 0.745 39 E HN 0.152 nan 8.360 nan 0.000 0.458 40 T N 0.579 115.104 114.554 -0.049 0.000 2.708 40 T HA -0.127 4.223 4.350 0.000 0.000 0.266 40 T C 1.973 176.661 174.700 -0.020 0.000 1.037 40 T CA 1.355 63.437 62.100 -0.029 0.000 1.146 40 T CB -0.227 68.626 68.868 -0.026 0.000 0.865 40 T HN 0.035 nan 8.240 nan 0.000 0.435 41 V N 1.609 121.513 119.914 -0.017 0.000 2.332 41 V HA -0.234 3.886 4.120 0.000 0.000 0.248 41 V C 2.440 178.506 176.094 -0.047 0.000 1.055 41 V CA 1.675 63.984 62.300 0.015 0.000 1.038 41 V CB -0.541 31.287 31.823 0.008 0.000 0.651 41 V HN 0.493 nan 8.190 nan 0.000 0.450 42 K N -0.221 120.131 120.400 -0.080 0.000 2.026 42 K HA -0.098 4.222 4.320 0.000 0.000 0.208 42 K C 2.151 178.689 176.600 -0.103 0.000 1.048 42 K CA 1.370 57.587 56.287 -0.116 0.000 0.929 42 K CB -0.378 32.066 32.500 -0.094 0.000 0.713 42 K HN 0.331 nan 8.250 nan 0.000 0.439 43 L N 0.985 122.169 121.223 -0.066 0.000 2.013 43 L HA -0.241 4.099 4.340 0.000 0.000 0.212 43 L C 2.424 179.266 176.870 -0.048 0.000 1.073 43 L CA 1.340 56.150 54.840 -0.050 0.000 0.753 43 L CB -0.510 41.531 42.059 -0.031 0.000 0.890 43 L HN 0.201 nan 8.230 nan 0.000 0.432 44 I N -0.378 120.174 120.570 -0.029 0.000 2.179 44 I HA -0.317 3.853 4.170 0.000 0.000 0.242 44 I C 2.656 178.748 176.117 -0.042 0.000 1.088 44 I CA 1.358 62.657 61.300 -0.002 0.000 1.357 44 I CB -0.319 37.723 38.000 0.070 0.000 1.051 44 I HN 0.210 nan 8.210 nan 0.000 0.409 45 K N 0.893 121.197 120.400 -0.160 0.000 2.152 45 K HA -0.202 4.118 4.320 0.000 0.000 0.206 45 K C 1.575 178.034 176.600 -0.236 0.000 1.048 45 K CA 1.538 57.577 56.287 -0.413 0.000 0.933 45 K CB 0.060 32.159 32.500 -0.668 0.000 0.721 45 K HN 0.419 nan 8.250 nan 0.000 0.447 46 E N -1.239 118.871 120.200 -0.151 0.000 2.474 46 E HA 0.079 4.429 4.350 0.000 0.000 0.195 46 E C 0.445 177.007 176.600 -0.064 0.000 1.039 46 E CA 0.327 56.665 56.400 -0.103 0.000 0.881 46 E CB 0.686 30.333 29.700 -0.088 0.000 0.970 46 E HN 0.433 nan 8.360 nan 0.000 0.486 47 G N 2.659 111.427 108.800 -0.053 0.000 2.272 47 G HA2 -0.313 3.647 3.960 0.000 0.000 0.280 47 G HA3 -0.313 3.647 3.960 0.000 0.000 0.280 47 G C 0.377 175.262 174.900 -0.025 0.000 1.067 47 G CA 0.352 45.434 45.100 -0.030 0.000 0.902 47 G HN 0.218 nan 8.290 nan 0.000 0.500 48 K N -0.499 119.885 120.400 -0.027 0.000 2.455 48 K HA 0.269 4.589 4.320 0.000 0.000 0.206 48 K C 0.705 177.298 176.600 -0.012 0.000 1.027 48 K CA -0.530 55.745 56.287 -0.020 0.000 1.113 48 K CB 0.714 33.198 32.500 -0.027 0.000 0.850 48 K HN 0.325 nan 8.250 nan 0.000 0.503 49 I N 3.622 124.187 120.570 -0.007 0.000 2.363 49 I HA -0.060 4.110 4.170 0.000 0.000 0.292 49 I C 1.708 177.828 176.117 0.006 0.000 1.075 49 I CA 0.234 61.535 61.300 0.002 0.000 1.333 49 I CB 0.894 38.897 38.000 0.006 0.000 1.415 49 I HN 0.291 nan 8.210 nan 0.000 0.502 50 E N 7.675 127.880 120.200 0.009 0.000 2.086 50 E HA -0.298 4.052 4.350 0.000 0.000 0.200 50 E C 1.518 178.127 176.600 0.015 0.000 1.012 50 E CA 1.619 58.025 56.400 0.011 0.000 0.812 50 E CB -0.337 29.371 29.700 0.013 0.000 0.743 50 E HN 0.606 nan 8.360 nan 0.000 0.453 51 K N 1.374 121.787 120.400 0.022 0.000 2.218 51 K HA -0.095 4.225 4.320 0.000 0.000 0.205 51 K C 0.704 177.316 176.600 0.021 0.000 1.046 51 K CA 1.305 57.608 56.287 0.026 0.000 0.933 51 K CB -0.109 32.413 32.500 0.037 0.000 0.728 51 K HN 0.394 nan 8.250 nan 0.000 0.454 52 G N -0.438 108.372 108.800 0.016 0.000 2.362 52 G HA2 -0.120 3.840 3.960 0.000 0.000 0.288 52 G HA3 -0.120 3.840 3.960 0.000 0.000 0.288 52 G C -1.770 173.134 174.900 0.007 0.000 1.305 52 G CA -0.740 44.367 45.100 0.012 0.000 0.910 52 G HN 0.110 nan 8.290 nan 0.000 0.518 53 N N 0.833 119.536 118.700 0.006 0.000 2.421 53 N HA 0.221 4.961 4.740 0.000 0.000 0.260 53 N C 1.840 177.343 175.510 -0.012 0.000 1.173 53 N CA 0.399 53.448 53.050 -0.002 0.000 0.960 53 N CB 1.046 39.536 38.487 0.006 0.000 1.273 53 N HN 0.409 nan 8.380 nan 0.000 0.497 54 V N 4.647 124.545 119.914 -0.027 0.000 2.231 54 V HA -0.295 3.825 4.120 0.000 0.000 0.248 54 V C 2.394 178.421 176.094 -0.112 0.000 1.054 54 V CA 1.599 63.869 62.300 -0.049 0.000 1.015 54 V CB -0.524 31.267 31.823 -0.053 0.000 0.638 54 V HN 0.629 nan 8.190 nan 0.000 0.444 55 L N -0.097 121.003 121.223 -0.206 0.000 2.083 55 L HA -0.149 4.191 4.340 0.000 0.000 0.209 55 L C 2.727 179.547 176.870 -0.083 0.000 1.083 55 L CA 1.583 56.170 54.840 -0.421 0.000 0.752 55 L CB -0.882 40.834 42.059 -0.572 0.000 0.899 55 L HN 0.397 nan 8.230 nan 0.000 0.433 56 A N -0.296 122.523 122.820 -0.000 0.000 1.930 56 A HA -0.159 4.161 4.320 0.000 0.000 0.217 56 A C 2.358 179.986 177.584 0.072 0.000 1.175 56 A CA 2.100 54.179 52.037 0.069 0.000 0.627 56 A CB -0.789 18.240 19.000 0.048 0.000 0.815 56 A HN 0.361 nan 8.150 nan 0.000 0.443 57 T N 0.387 114.966 114.554 0.042 0.000 2.746 57 T HA -0.031 4.319 4.350 0.000 0.000 0.267 57 T C 2.207 176.950 174.700 0.072 0.000 1.039 57 T CA 1.568 63.696 62.100 0.047 0.000 1.142 57 T CB -0.413 68.474 68.868 0.032 0.000 0.866 57 T HN 0.581 nan 8.240 nan 0.000 0.444 58 A N 1.328 124.202 122.820 0.090 0.000 1.930 58 A HA -0.140 4.180 4.320 0.000 0.000 0.217 58 A C 2.303 180.010 177.584 0.206 0.000 1.175 58 A CA 1.355 53.483 52.037 0.152 0.000 0.627 58 A CB -0.572 18.537 19.000 0.181 0.000 0.815 58 A HN 0.534 nan 8.150 nan 0.000 0.443 59 Q N -0.648 119.315 119.800 0.271 0.000 2.050 59 Q HA -0.125 4.215 4.340 0.000 0.000 0.202 59 Q C 2.001 178.056 176.000 0.093 0.000 0.980 59 Q CA 1.272 57.189 55.803 0.190 0.000 0.840 59 Q CB -0.273 28.590 28.738 0.208 0.000 0.898 59 Q HN 0.587 nan 8.270 nan 0.000 0.424 60 I N 0.729 121.350 120.570 0.084 0.000 2.252 60 I HA -0.205 3.965 4.170 0.000 0.000 0.245 60 I C 2.363 178.505 176.117 0.041 0.000 1.102 60 I CA 1.246 62.577 61.300 0.052 0.000 1.385 60 I CB -1.572 36.455 38.000 0.045 0.000 1.064 60 I HN 0.109 nan 8.210 nan 0.000 0.414 61 A N 0.962 123.812 122.820 0.050 0.000 1.902 61 A HA -0.083 4.237 4.320 0.000 0.000 0.217 61 A C 2.513 180.115 177.584 0.031 0.000 1.181 61 A CA 1.859 53.918 52.037 0.038 0.000 0.623 61 A CB -1.303 17.724 19.000 0.045 0.000 0.818 61 A HN 0.424 nan 8.150 nan 0.000 0.443 62 G N -0.098 108.726 108.800 0.039 0.000 2.402 62 G HA2 -0.146 3.814 3.960 0.000 0.000 0.216 62 G HA3 -0.146 3.814 3.960 0.000 0.000 0.216 62 G C 1.528 176.429 174.900 0.002 0.000 1.162 62 G CA 1.055 46.166 45.100 0.019 0.000 0.777 62 G HN 0.468 nan 8.290 nan 0.000 0.539 63 I N 0.334 120.908 120.570 0.005 0.000 2.226 63 I HA -0.118 4.052 4.170 0.000 0.000 0.245 63 I C 2.695 178.810 176.117 -0.003 0.000 1.100 63 I CA 0.662 61.960 61.300 -0.003 0.000 1.374 63 I CB -0.185 37.817 38.000 0.003 0.000 1.057 63 I HN 0.124 nan 8.210 nan 0.000 0.413 64 L N 0.459 121.684 121.223 0.003 0.000 2.046 64 L HA -0.188 4.152 4.340 0.000 0.000 0.208 64 L C 2.853 179.720 176.870 -0.005 0.000 1.077 64 L CA 1.273 56.113 54.840 0.000 0.000 0.747 64 L CB -0.695 41.367 42.059 0.005 0.000 0.896 64 L HN 0.237 nan 8.230 nan 0.000 0.432 65 A N -0.369 122.449 122.820 -0.003 0.000 1.933 65 A HA -0.153 4.167 4.320 0.000 0.000 0.218 65 A C 2.342 179.918 177.584 -0.014 0.000 1.175 65 A CA 1.668 53.700 52.037 -0.007 0.000 0.628 65 A CB -0.787 18.211 19.000 -0.004 0.000 0.814 65 A HN 0.200 nan 8.150 nan 0.000 0.444 66 V N 0.143 120.047 119.914 -0.016 0.000 2.332 66 V HA -0.286 3.834 4.120 0.000 0.000 0.248 66 V C 2.347 178.427 176.094 -0.023 0.000 1.055 66 V CA 2.415 64.702 62.300 -0.023 0.000 1.038 66 V CB -0.609 31.197 31.823 -0.027 0.000 0.651 66 V HN 0.568 nan 8.190 nan 0.000 0.450 67 K N -0.357 120.031 120.400 -0.021 0.000 2.365 67 K HA -0.009 4.311 4.320 0.000 0.000 0.199 67 K C 1.882 178.469 176.600 -0.021 0.000 1.045 67 K CA 0.648 56.921 56.287 -0.023 0.000 0.962 67 K CB -0.062 32.426 32.500 -0.020 0.000 0.759 67 K HN 0.446 nan 8.250 nan 0.000 0.469 68 R N -0.217 120.272 120.500 -0.018 0.000 2.362 68 R HA 0.097 4.437 4.340 0.000 0.000 0.227 68 R C 1.375 177.664 176.300 -0.018 0.000 0.905 68 R CA 0.211 56.301 56.100 -0.017 0.000 1.067 68 R CB 0.187 30.479 30.300 -0.014 0.000 1.078 68 R HN 0.060 nan 8.270 nan 0.000 0.516 69 T N 2.546 117.089 114.554 -0.018 0.000 2.653 69 T HA -0.108 4.242 4.350 0.000 0.000 0.268 69 T C -0.882 173.808 174.700 -0.017 0.000 1.035 69 T CA 1.465 63.555 62.100 -0.017 0.000 1.154 69 T CB -0.888 67.970 68.868 -0.016 0.000 0.862 69 T HN 0.269 nan 8.240 nan 0.000 0.441 70 P HA -0.038 nan 4.420 nan 0.000 0.225 70 P C 0.955 178.239 177.300 -0.026 0.000 1.148 70 P CA 1.103 64.191 63.100 -0.020 0.000 0.779 70 P CB 0.005 31.697 31.700 -0.013 0.000 0.780 71 E N -0.484 119.702 120.200 -0.023 0.000 2.170 71 E HA 0.036 4.386 4.350 0.000 0.000 0.191 71 E C 2.147 178.734 176.600 -0.023 0.000 0.981 71 E CA 0.500 56.886 56.400 -0.022 0.000 0.830 71 E CB -0.236 29.453 29.700 -0.019 0.000 0.775 71 E HN 0.271 nan 8.360 nan 0.000 0.470 72 L N 0.603 121.812 121.223 -0.022 0.000 2.168 72 L HA 0.056 4.396 4.340 0.000 0.000 0.203 72 L C 0.708 177.564 176.870 -0.023 0.000 1.078 72 L CA 0.260 55.087 54.840 -0.022 0.000 0.780 72 L CB 0.172 42.219 42.059 -0.020 0.000 0.939 72 L HN 0.083 nan 8.230 nan 0.000 0.451 73 I N 0.773 121.329 120.570 -0.024 0.000 2.291 73 I HA 0.184 4.354 4.170 0.000 0.000 0.290 73 I C -1.421 174.675 176.117 -0.034 0.000 1.050 73 I CA -2.394 58.892 61.300 -0.025 0.000 1.245 73 I CB 0.362 38.350 38.000 -0.019 0.000 1.405 73 I HN -0.195 nan 8.210 nan 0.000 0.478 74 P HA -0.195 nan 4.420 nan 0.000 0.219 74 P C 1.322 178.582 177.300 -0.068 0.000 1.161 74 P CA 1.686 64.759 63.100 -0.044 0.000 0.909 74 P CB 0.270 31.949 31.700 -0.035 0.000 0.793 75 L N -2.620 118.562 121.223 -0.069 0.000 2.685 75 L HA 0.133 4.473 4.340 0.000 0.000 0.233 75 L C 0.495 177.273 176.870 -0.153 0.000 1.173 75 L CA -0.470 54.303 54.840 -0.111 0.000 0.961 75 L CB -0.426 41.592 42.059 -0.069 0.000 1.217 75 L HN 0.003 nan 8.230 nan 0.000 0.478 76 C N -0.300 118.939 119.300 -0.102 0.000 2.534 76 C HA 0.317 4.777 4.460 0.000 0.000 0.385 76 C C 0.725 175.648 174.990 -0.112 0.000 1.264 76 C CA -0.371 58.620 59.018 -0.044 0.000 2.342 76 C CB 0.292 28.032 27.740 0.001 0.000 2.564 76 C HN 0.352 nan 8.230 nan 0.000 0.603 77 H N 1.588 120.668 119.070 0.016 0.000 2.525 77 H HA 0.430 4.986 4.556 0.000 0.000 0.340 77 H C -2.104 173.233 175.328 0.016 0.000 1.168 77 H CA -1.217 54.851 56.048 0.033 0.000 1.247 77 H CB 0.256 30.068 29.762 0.084 0.000 1.568 77 H HN 0.480 nan 8.280 nan 0.000 0.536 78 P HA 0.179 nan 4.420 nan 0.000 0.276 78 P C -0.665 176.595 177.300 -0.066 0.000 1.235 78 P CA 0.236 63.346 63.100 0.017 0.000 0.772 78 P CB 0.904 32.607 31.700 0.005 0.000 0.871 79 I N 5.077 125.555 120.570 -0.154 0.000 2.582 79 I HA 0.271 4.441 4.170 0.000 0.000 0.292 79 I C -2.029 173.893 176.117 -0.325 0.000 1.066 79 I CA -2.557 58.522 61.300 -0.368 0.000 1.053 79 I CB 2.857 40.751 38.000 -0.176 0.000 1.241 79 I HN 0.164 nan 8.210 nan 0.000 0.421 80 P HA 0.191 nan 4.420 nan 0.000 0.244 80 P C -0.303 176.926 177.300 -0.119 0.000 1.769 80 P CA -0.229 62.734 63.100 -0.229 0.000 1.102 80 P CB -0.267 31.297 31.700 -0.227 0.000 1.937 81 I N 3.060 123.577 120.570 -0.089 0.000 2.752 81 I HA -0.063 4.107 4.170 0.000 0.000 0.289 81 I C 1.869 177.988 176.117 0.004 0.000 1.197 81 I CA 0.903 62.179 61.300 -0.040 0.000 1.432 81 I CB 0.013 37.989 38.000 -0.040 0.000 1.359 81 I HN 0.286 nan 8.210 nan 0.000 0.571 82 T N 1.506 116.091 114.554 0.052 0.000 3.001 82 T HA 0.390 4.740 4.350 0.000 0.000 0.251 82 T C 0.654 175.402 174.700 0.080 0.000 1.040 82 T CA 0.174 62.329 62.100 0.092 0.000 0.985 82 T CB 0.545 69.539 68.868 0.209 0.000 1.011 82 T HN 0.813 nan 8.240 nan 0.000 0.509 83 G N 0.107 108.940 108.800 0.056 0.000 2.702 83 G HA2 0.530 4.490 3.960 0.000 0.000 0.296 83 G HA3 0.530 4.490 3.960 0.000 0.000 0.296 83 G C -2.086 172.822 174.900 0.013 0.000 1.463 83 G CA -0.573 44.553 45.100 0.043 0.000 0.890 83 G HN 0.290 nan 8.290 nan 0.000 0.534 84 V N 1.517 121.433 119.914 0.002 0.000 2.777 84 V HA 0.561 4.681 4.120 0.000 0.000 0.306 84 V C -1.556 174.524 176.094 -0.024 0.000 1.112 84 V CA -0.983 61.306 62.300 -0.018 0.000 0.917 84 V CB 2.254 34.063 31.823 -0.023 0.000 1.018 84 V HN 0.751 nan 8.190 nan 0.000 0.426 85 D N 4.595 124.970 120.400 -0.043 0.000 2.629 85 D HA 0.621 5.261 4.640 0.000 0.000 0.250 85 D C -0.869 175.365 176.300 -0.109 0.000 1.126 85 D CA -0.157 53.807 54.000 -0.060 0.000 0.852 85 D CB 2.979 43.751 40.800 -0.048 0.000 1.335 85 D HN 0.345 nan 8.370 nan 0.000 0.518 86 I N 1.848 122.326 120.570 -0.153 0.000 2.447 86 I HA 0.249 4.419 4.170 0.000 0.000 0.287 86 I C 0.166 176.000 176.117 -0.472 0.000 1.023 86 I CA -0.453 60.678 61.300 -0.280 0.000 1.083 86 I CB 2.056 39.913 38.000 -0.238 0.000 1.245 86 I HN 0.291 nan 8.210 nan 0.000 0.434 87 T N 1.956 116.160 114.554 -0.582 0.000 2.916 87 T HA 0.752 5.102 4.350 0.000 0.000 0.292 87 T C -0.768 173.403 174.700 -0.883 0.000 1.064 87 T CA -0.693 61.030 62.100 -0.629 0.000 1.011 87 T CB 1.966 70.686 68.868 -0.246 0.000 1.152 87 T HN 0.155 nan 8.240 nan 0.000 0.510 88 F N -0.365 119.533 119.950 -0.087 0.000 2.577 88 F HA 0.670 5.197 4.527 0.000 0.000 0.318 88 F C -0.115 175.568 175.800 -0.196 0.000 1.065 88 F CA -0.984 56.904 58.000 -0.187 0.000 0.929 88 F CB 2.012 40.816 39.000 -0.326 0.000 1.237 88 F HN 0.495 nan 8.300 nan 0.000 0.468 89 D N 1.310 121.685 120.400 -0.041 0.000 2.787 89 D HA 0.330 4.970 4.640 0.000 0.000 0.246 89 D C -1.326 174.890 176.300 -0.140 0.000 1.150 89 D CA -0.237 53.754 54.000 -0.016 0.000 0.864 89 D CB 2.340 43.188 40.800 0.081 0.000 1.481 89 D HN 0.158 nan 8.370 nan 0.000 0.509 90 F N 0.855 120.814 119.950 0.016 0.000 2.408 90 F HA 0.528 5.055 4.527 0.000 0.000 0.344 90 F C 1.272 176.887 175.800 -0.307 0.000 1.112 90 F CA -0.189 57.740 58.000 -0.119 0.000 1.096 90 F CB 1.809 40.753 39.000 -0.093 0.000 1.129 90 F HN 0.222 nan 8.300 nan 0.000 0.486 91 G N 1.488 109.974 108.800 -0.524 0.000 2.735 91 G HA2 0.342 4.302 3.960 0.000 0.000 0.301 91 G HA3 0.342 4.302 3.960 0.000 0.000 0.301 91 G C 0.183 174.798 174.900 -0.475 0.000 1.279 91 G CA -0.396 44.123 45.100 -0.970 0.000 1.019 91 G HN 0.523 nan 8.290 nan 0.000 0.497 92 E N -0.461 119.558 120.200 -0.302 0.000 2.106 92 E HA -0.107 4.243 4.350 0.000 0.000 0.192 92 E C 0.963 177.501 176.600 -0.103 0.000 0.984 92 E CA 1.888 58.209 56.400 -0.132 0.000 0.806 92 E CB 0.193 29.861 29.700 -0.053 0.000 0.750 92 E HN 0.499 nan 8.360 nan 0.000 0.458 93 D N -1.393 118.957 120.400 -0.084 0.000 2.819 93 D HA 0.088 4.728 4.640 0.000 0.000 0.326 93 D C -0.572 175.796 176.300 0.114 0.000 1.408 93 D CA -0.637 53.371 54.000 0.013 0.000 0.811 93 D CB -0.751 40.084 40.800 0.060 0.000 1.148 93 D HN 0.233 nan 8.370 nan 0.000 0.457 94 Y N -2.134 118.187 120.300 0.034 0.000 2.741 94 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 94 Y C -2.238 173.681 175.900 0.032 0.000 1.226 94 Y CA -1.665 56.447 58.100 0.020 0.000 1.072 94 Y CB 0.889 39.357 38.460 0.014 0.000 1.331 94 Y HN -0.138 nan 8.280 nan 0.000 0.453 95 I N 2.135 122.860 120.570 0.260 0.000 2.499 95 I HA 0.340 4.510 4.170 0.000 0.000 0.288 95 I C -1.047 175.205 176.117 0.225 0.000 1.048 95 I CA -0.702 60.651 61.300 0.087 0.000 1.062 95 I CB 2.138 40.092 38.000 -0.076 0.000 1.238 95 I HN 0.760 nan 8.210 nan 0.000 0.426 96 E N 6.086 126.418 120.200 0.220 0.000 2.156 96 E HA 0.533 4.883 4.350 0.000 0.000 0.279 96 E C -1.549 175.107 176.600 0.093 0.000 0.965 96 E CA -0.591 55.908 56.400 0.164 0.000 0.789 96 E CB 1.786 31.595 29.700 0.181 0.000 1.098 96 E HN 0.326 nan 8.360 nan 0.000 0.397 97 V N 3.764 123.715 119.914 0.062 0.000 2.483 97 V HA 0.372 4.492 4.120 0.000 0.000 0.295 97 V C -0.128 175.907 176.094 -0.100 0.000 1.035 97 V CA -0.559 61.725 62.300 -0.026 0.000 0.896 97 V CB 1.914 33.759 31.823 0.037 0.000 0.986 97 V HN 0.755 nan 8.190 nan 0.000 0.447 98 T N 3.294 117.734 114.554 -0.191 0.000 2.812 98 T HA 0.375 4.725 4.350 0.000 0.000 0.282 98 T C -0.809 173.780 174.700 -0.184 0.000 0.990 98 T CA -0.288 61.715 62.100 -0.162 0.000 0.960 98 T CB 1.211 69.996 68.868 -0.138 0.000 0.948 98 T HN 0.813 nan 8.240 nan 0.000 0.438 99 C N 4.268 123.483 119.300 -0.143 0.000 2.322 99 C HA 0.627 5.087 4.460 0.000 0.000 0.324 99 C C -0.199 174.729 174.990 -0.103 0.000 1.249 99 C CA -0.580 58.364 59.018 -0.124 0.000 1.453 99 C CB -0.244 27.436 27.740 -0.100 0.000 2.145 99 C HN 1.033 nan 8.230 nan 0.000 0.466 100 E N 4.637 124.783 120.200 -0.089 0.000 2.145 100 E HA 0.665 5.015 4.350 0.000 0.000 0.270 100 E C -1.335 175.228 176.600 -0.061 0.000 0.906 100 E CA -0.380 55.977 56.400 -0.071 0.000 0.761 100 E CB 1.498 31.166 29.700 -0.053 0.000 1.116 100 E HN 0.631 nan 8.360 nan 0.000 0.408 101 V N 4.903 124.774 119.914 -0.072 0.000 2.628 101 V HA 0.586 4.706 4.120 0.000 0.000 0.306 101 V C -0.109 175.924 176.094 -0.101 0.000 1.045 101 V CA -0.730 61.527 62.300 -0.071 0.000 0.905 101 V CB 1.825 33.603 31.823 -0.074 0.000 0.997 101 V HN 0.721 nan 8.190 nan 0.000 0.436 102 R N 1.955 122.406 120.500 -0.082 0.000 2.837 102 R HA 0.944 5.284 4.340 0.000 0.000 0.271 102 R C -0.999 175.239 176.300 -0.104 0.000 0.993 102 R CA -0.656 55.358 56.100 -0.143 0.000 0.931 102 R CB 2.470 32.779 30.300 0.016 0.000 1.206 102 R HN 0.914 nan 8.270 nan 0.000 0.474 103 A N 1.031 123.722 122.820 -0.214 0.000 2.567 103 A HA 0.497 4.817 4.320 0.000 0.000 0.291 103 A C -2.139 175.359 177.584 -0.144 0.000 1.048 103 A CA -0.716 51.292 52.037 -0.048 0.000 0.661 103 A CB 1.015 19.987 19.000 -0.047 0.000 1.288 103 A HN 0.609 nan 8.150 nan 0.000 0.424 104 Y N 0.808 121.148 120.300 0.067 0.000 2.575 104 Y HA 0.657 5.207 4.550 0.000 0.000 0.326 104 Y C -0.423 175.588 175.900 0.185 0.000 0.979 104 Y CA -0.008 58.164 58.100 0.119 0.000 1.286 104 Y CB 0.984 39.531 38.460 0.144 0.000 1.093 104 Y HN 0.739 nan 8.280 nan 0.000 0.501 105 Y N 0.265 120.559 120.300 -0.010 0.000 2.967 105 Y HA 0.361 4.911 4.550 0.000 0.000 0.311 105 Y C 0.096 175.939 175.900 -0.094 0.000 1.555 105 Y CA -2.083 55.995 58.100 -0.037 0.000 1.084 105 Y CB 1.411 39.840 38.460 -0.052 0.000 1.508 105 Y HN 0.283 nan 8.280 nan 0.000 0.457 106 K N 0.448 120.355 120.400 -0.822 0.000 2.387 106 K HA 0.246 4.566 4.320 0.000 0.000 0.198 106 K C -0.478 175.856 176.600 -0.443 0.000 1.022 106 K CA 0.484 56.380 56.287 -0.651 0.000 1.128 106 K CB 0.636 32.626 32.500 -0.850 0.000 0.853 106 K HN 0.408 nan 8.250 nan 0.000 0.523 107 T N -0.488 113.912 114.554 -0.257 0.000 3.159 107 T HA 0.361 4.711 4.350 0.000 0.000 0.343 107 T C -0.354 174.312 174.700 -0.057 0.000 1.364 107 T CA -0.681 61.325 62.100 -0.156 0.000 1.102 107 T CB 1.274 70.024 68.868 -0.198 0.000 1.263 107 T HN 0.224 nan 8.240 nan 0.000 0.477 108 G N 0.804 109.554 108.800 -0.084 0.000 2.684 108 G HA2 0.445 4.405 3.960 0.000 0.000 0.255 108 G HA3 0.445 4.405 3.960 0.000 0.000 0.255 108 G C 0.964 175.825 174.900 -0.066 0.000 1.219 108 G CA 0.132 45.174 45.100 -0.096 0.000 0.901 108 G HN 1.420 nan 8.290 nan 0.000 0.548 109 V N -1.715 118.138 119.914 -0.102 0.000 3.085 109 V HA 0.234 4.354 4.120 0.000 0.000 0.345 109 V C 1.628 177.680 176.094 -0.071 0.000 1.397 109 V CA 0.713 62.965 62.300 -0.080 0.000 1.165 109 V CB 0.167 31.927 31.823 -0.105 0.000 1.153 109 V HN 0.806 nan 8.190 nan 0.000 0.495 110 E N 0.567 120.726 120.200 -0.067 0.000 2.118 110 E HA -0.241 4.109 4.350 0.000 0.000 0.195 110 E C 1.718 178.291 176.600 -0.044 0.000 0.992 110 E CA 1.590 57.955 56.400 -0.059 0.000 0.804 110 E CB -0.310 29.359 29.700 -0.052 0.000 0.741 110 E HN 0.502 nan 8.360 nan 0.000 0.458 111 M N 0.793 120.374 119.600 -0.031 0.000 2.254 111 M HA -0.024 4.456 4.480 0.000 0.000 0.265 111 M C 1.780 178.064 176.300 -0.026 0.000 1.066 111 M CA 1.299 56.586 55.300 -0.022 0.000 1.123 111 M CB -0.683 31.912 32.600 -0.009 0.000 1.388 111 M HN 0.028 nan 8.290 nan 0.000 0.425 112 E N 0.641 120.823 120.200 -0.031 0.000 2.106 112 E HA -0.017 4.333 4.350 0.000 0.000 0.192 112 E C 2.153 178.727 176.600 -0.043 0.000 0.984 112 E CA 1.523 57.903 56.400 -0.034 0.000 0.806 112 E CB -0.468 29.209 29.700 -0.039 0.000 0.750 112 E HN 0.475 nan 8.360 nan 0.000 0.458 113 A N 0.458 123.246 122.820 -0.054 0.000 1.898 113 A HA -0.115 4.205 4.320 0.000 0.000 0.216 113 A C 2.178 179.727 177.584 -0.060 0.000 1.181 113 A CA 1.045 53.044 52.037 -0.064 0.000 0.620 113 A CB -0.643 18.309 19.000 -0.080 0.000 0.819 113 A HN 0.201 nan 8.150 nan 0.000 0.442 114 L N -0.747 120.446 121.223 -0.051 0.000 2.093 114 L HA -0.148 4.192 4.340 0.000 0.000 0.208 114 L C 2.761 179.614 176.870 -0.029 0.000 1.085 114 L CA 1.694 56.509 54.840 -0.041 0.000 0.755 114 L CB -0.794 41.247 42.059 -0.031 0.000 0.904 114 L HN 0.331 nan 8.230 nan 0.000 0.435 115 T N -0.459 114.080 114.554 -0.026 0.000 2.777 115 T HA -0.119 4.231 4.350 0.000 0.000 0.266 115 T C 1.849 176.539 174.700 -0.017 0.000 1.040 115 T CA 1.340 63.429 62.100 -0.019 0.000 1.141 115 T CB -0.532 68.324 68.868 -0.019 0.000 0.868 115 T HN 0.554 nan 8.240 nan 0.000 0.444 116 G N 0.874 109.659 108.800 -0.025 0.000 2.418 116 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 116 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 116 G C 1.718 176.607 174.900 -0.019 0.000 1.158 116 G CA 0.702 45.788 45.100 -0.023 0.000 0.771 116 G HN 0.408 nan 8.290 nan 0.000 0.545 117 V N 1.670 121.565 119.914 -0.030 0.000 2.295 117 V HA -0.207 3.913 4.120 0.000 0.000 0.246 117 V C 3.427 179.527 176.094 0.010 0.000 1.049 117 V CA 2.639 64.925 62.300 -0.024 0.000 1.024 117 V CB -0.824 30.972 31.823 -0.045 0.000 0.648 117 V HN 0.679 nan 8.190 nan 0.000 0.447 118 T N -2.203 112.356 114.554 0.008 0.000 2.746 118 T HA -0.151 4.199 4.350 0.000 0.000 0.267 118 T C 1.785 176.504 174.700 0.032 0.000 1.039 118 T CA 1.736 63.851 62.100 0.024 0.000 1.142 118 T CB -0.574 68.300 68.868 0.011 0.000 0.866 118 T HN 0.236 nan 8.240 nan 0.000 0.444 119 V N 2.076 122.002 119.914 0.020 0.000 2.515 119 V HA 0.027 4.147 4.120 0.000 0.000 0.250 119 V C 3.244 179.368 176.094 0.049 0.000 1.058 119 V CA 1.320 63.634 62.300 0.023 0.000 1.064 119 V CB -1.377 30.453 31.823 0.011 0.000 0.675 119 V HN 0.692 nan 8.190 nan 0.000 0.461 120 A N -0.055 122.801 122.820 0.060 0.000 1.933 120 A HA -0.131 4.190 4.320 0.000 0.000 0.218 120 A C 2.199 179.859 177.584 0.126 0.000 1.175 120 A CA 1.635 53.734 52.037 0.103 0.000 0.628 120 A CB -0.458 18.609 19.000 0.111 0.000 0.814 120 A HN 0.506 nan 8.150 nan 0.000 0.444 121 L N -0.781 120.511 121.223 0.114 0.000 2.093 121 L HA -0.123 4.217 4.340 0.000 0.000 0.208 121 L C 2.485 179.461 176.870 0.175 0.000 1.085 121 L CA 0.799 55.723 54.840 0.140 0.000 0.755 121 L CB -0.475 41.661 42.059 0.129 0.000 0.904 121 L HN 0.355 nan 8.230 nan 0.000 0.435 122 L N -0.421 120.879 121.223 0.128 0.000 2.093 122 L HA -0.174 4.166 4.340 0.000 0.000 0.208 122 L C 2.864 179.803 176.870 0.114 0.000 1.085 122 L CA 1.038 55.940 54.840 0.103 0.000 0.755 122 L CB -0.672 41.392 42.059 0.007 0.000 0.904 122 L HN 0.238 nan 8.230 nan 0.000 0.435 123 A N 0.315 123.192 122.820 0.095 0.000 1.902 123 A HA -0.169 4.151 4.320 0.000 0.000 0.217 123 A C 2.214 179.861 177.584 0.106 0.000 1.181 123 A CA 1.391 53.478 52.037 0.085 0.000 0.623 123 A CB -0.583 18.461 19.000 0.074 0.000 0.818 123 A HN 0.331 nan 8.150 nan 0.000 0.443 124 I N -1.931 118.710 120.570 0.117 0.000 2.179 124 I HA -0.276 3.894 4.170 0.000 0.000 0.242 124 I C 2.532 178.737 176.117 0.148 0.000 1.088 124 I CA 1.358 62.712 61.300 0.091 0.000 1.357 124 I CB -0.372 37.666 38.000 0.062 0.000 1.051 124 I HN 0.657 nan 8.210 nan 0.000 0.409 125 W N 2.399 123.690 121.300 -0.015 0.000 2.317 125 W HA -0.302 4.359 4.660 0.000 0.000 0.318 125 W C 2.250 178.747 176.519 -0.037 0.000 1.227 125 W CA 2.394 59.714 57.345 -0.042 0.000 1.269 125 W CB -0.793 28.614 29.460 -0.088 0.000 1.155 125 W HN 0.284 nan 8.180 nan 0.000 0.484 126 D N -0.541 120.028 120.400 0.280 0.000 2.123 126 D HA -0.235 4.405 4.640 0.000 0.000 0.196 126 D C 2.233 178.620 176.300 0.145 0.000 0.992 126 D CA 2.123 56.218 54.000 0.158 0.000 0.833 126 D CB -0.361 40.480 40.800 0.069 0.000 0.954 126 D HN -0.112 nan 8.370 nan 0.000 0.455 127 M N 0.071 119.742 119.600 0.119 0.000 2.296 127 M HA -0.014 4.466 4.480 0.000 0.000 0.265 127 M C 1.792 178.144 176.300 0.087 0.000 1.064 127 M CA 0.734 56.084 55.300 0.083 0.000 1.109 127 M CB -0.475 32.157 32.600 0.053 0.000 1.396 127 M HN 0.190 nan 8.290 nan 0.000 0.430 128 V N -2.136 117.842 119.914 0.107 0.000 3.319 128 V HA 0.093 4.213 4.120 0.000 0.000 0.317 128 V C 1.706 177.890 176.094 0.151 0.000 1.411 128 V CA -0.091 62.263 62.300 0.090 0.000 1.112 128 V CB -0.860 30.984 31.823 0.035 0.000 1.031 128 V HN 0.416 nan 8.190 nan 0.000 0.448 129 K N 2.241 122.785 120.400 0.240 0.000 2.074 129 K HA -0.109 4.211 4.320 0.000 0.000 0.209 129 K C 2.039 178.822 176.600 0.306 0.000 1.048 129 K CA 2.171 58.696 56.287 0.397 0.000 0.926 129 K CB -0.821 31.924 32.500 0.409 0.000 0.713 129 K HN 0.481 nan 8.250 nan 0.000 0.444 130 A N 1.722 124.651 122.820 0.181 0.000 1.940 130 A HA -0.114 4.206 4.320 0.000 0.000 0.219 130 A C 2.434 180.071 177.584 0.089 0.000 1.176 130 A CA 1.972 54.078 52.037 0.115 0.000 0.631 130 A CB -0.724 18.324 19.000 0.080 0.000 0.814 130 A HN 0.357 nan 8.150 nan 0.000 0.446 131 V N -4.093 115.874 119.914 0.087 0.000 3.354 131 V HA 0.114 4.234 4.120 0.000 0.000 0.258 131 V C 1.671 177.808 176.094 0.072 0.000 1.159 131 V CA 1.238 63.572 62.300 0.058 0.000 1.125 131 V CB -0.189 31.653 31.823 0.032 0.000 0.774 131 V HN 0.323 nan 8.190 nan 0.000 0.464 132 E N 2.202 122.478 120.200 0.127 0.000 2.122 132 E HA 0.035 4.385 4.350 0.000 0.000 0.190 132 E C 1.037 177.761 176.600 0.208 0.000 0.977 132 E CA 0.547 57.049 56.400 0.170 0.000 0.820 132 E CB 0.008 29.811 29.700 0.172 0.000 0.770 132 E HN 0.879 nan 8.360 nan 0.000 0.462 133 K N 2.583 123.041 120.400 0.097 0.000 2.380 133 K HA 0.015 4.335 4.320 0.000 0.000 0.267 133 K C 0.109 176.692 176.600 -0.028 0.000 0.990 133 K CA -0.113 56.064 56.287 -0.183 0.000 0.946 133 K CB 0.348 32.610 32.500 -0.397 0.000 0.937 133 K HN -0.220 nan 8.250 nan 0.000 0.491 134 D N 0.263 120.625 120.400 -0.062 0.000 2.466 134 D HA -0.080 4.560 4.640 0.000 0.000 0.262 134 D C 1.061 177.352 176.300 -0.015 0.000 1.177 134 D CA -0.549 53.468 54.000 0.030 0.000 1.035 134 D CB 0.371 41.177 40.800 0.010 0.000 1.105 134 D HN 0.707 nan 8.370 nan 0.000 0.551 135 E N 0.360 120.566 120.200 0.010 0.000 2.219 135 E HA -0.284 4.066 4.350 0.000 0.000 0.198 135 E C 0.885 177.472 176.600 -0.022 0.000 0.998 135 E CA 1.247 57.646 56.400 -0.002 0.000 0.818 135 E CB -0.402 29.303 29.700 0.008 0.000 0.741 135 E HN 0.526 nan 8.360 nan 0.000 0.477 136 K N -0.100 120.279 120.400 -0.036 0.000 2.417 136 K HA 0.155 4.475 4.320 0.000 0.000 0.196 136 K C 0.856 177.413 176.600 -0.071 0.000 1.023 136 K CA 0.421 56.681 56.287 -0.045 0.000 1.122 136 K CB 0.305 32.781 32.500 -0.041 0.000 0.850 136 K HN 0.342 nan 8.250 nan 0.000 0.521 137 G N 1.242 109.980 108.800 -0.103 0.000 2.155 137 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 137 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 137 G C -0.001 174.735 174.900 -0.273 0.000 0.983 137 G CA 0.202 45.207 45.100 -0.159 0.000 0.676 137 G HN 0.193 nan 8.290 nan 0.000 0.528 138 Q N -1.321 118.324 119.800 -0.259 0.000 2.207 138 Q HA 0.642 4.982 4.340 0.000 0.000 0.237 138 Q C -0.624 175.131 176.000 -0.409 0.000 0.998 138 Q CA -0.619 55.031 55.803 -0.254 0.000 0.951 138 Q CB 0.659 29.334 28.738 -0.104 0.000 1.213 138 Q HN 0.348 nan 8.270 nan 0.000 0.499 139 Y N 0.898 121.224 120.300 0.043 0.000 2.837 139 Y HA 0.231 4.781 4.550 0.000 0.000 0.356 139 Y C -1.456 174.407 175.900 -0.063 0.000 1.035 139 Y CA -1.472 56.663 58.100 0.058 0.000 1.165 139 Y CB 0.842 39.472 38.460 0.283 0.000 1.147 139 Y HN 0.439 nan 8.280 nan 0.000 0.628 140 P HA -0.019 nan 4.420 nan 0.000 0.245 140 P C 0.255 177.334 177.300 -0.368 0.000 1.203 140 P CA 0.991 63.877 63.100 -0.356 0.000 0.792 140 P CB 0.397 31.746 31.700 -0.586 0.000 0.997 141 Y N 0.007 120.338 120.300 0.052 0.000 2.481 141 Y HA 0.195 4.745 4.550 0.000 0.000 0.258 141 Y C 1.130 176.995 175.900 -0.057 0.000 1.103 141 Y CA 0.087 58.190 58.100 0.004 0.000 1.287 141 Y CB -0.868 37.589 38.460 -0.005 0.000 1.108 141 Y HN -0.208 nan 8.280 nan 0.000 0.529 142 T N 4.499 119.054 114.554 0.001 0.000 2.806 142 T HA 0.620 4.970 4.350 0.000 0.000 0.290 142 T C -0.120 174.393 174.700 -0.311 0.000 0.966 142 T CA -0.791 61.098 62.100 -0.350 0.000 1.060 142 T CB 1.070 69.428 68.868 -0.851 0.000 0.927 142 T HN 0.298 nan 8.240 nan 0.000 0.485 143 R N 1.576 121.903 120.500 -0.288 0.000 2.709 143 R HA 0.504 4.844 4.340 0.000 0.000 0.270 143 R C -2.044 174.284 176.300 0.047 0.000 1.038 143 R CA -0.941 55.161 56.100 0.004 0.000 0.872 143 R CB 0.913 31.260 30.300 0.078 0.000 1.259 143 R HN 0.507 nan 8.270 nan 0.000 0.473 144 I N 2.019 122.707 120.570 0.198 0.000 2.359 144 I HA 0.322 4.492 4.170 0.000 0.000 0.294 144 I C -0.095 176.077 176.117 0.092 0.000 0.987 144 I CA -0.307 61.085 61.300 0.154 0.000 1.225 144 I CB 1.670 39.800 38.000 0.216 0.000 1.366 144 I HN 0.749 nan 8.210 nan 0.000 0.466 145 E N 4.452 124.682 120.200 0.051 0.000 2.458 145 E HA 0.336 4.686 4.350 0.000 0.000 0.278 145 E C -0.462 176.149 176.600 0.018 0.000 1.004 145 E CA -1.034 55.381 56.400 0.026 0.000 0.823 145 E CB 0.970 30.670 29.700 0.000 0.000 1.396 145 E HN 0.415 nan 8.360 nan 0.000 0.463 146 N N -0.389 118.317 118.700 0.009 0.000 2.714 146 N HA -0.156 4.584 4.740 0.000 0.000 0.252 146 N C -1.461 174.144 175.510 0.158 0.000 1.014 146 N CA 0.693 53.754 53.050 0.019 0.000 0.735 146 N CB -0.957 37.501 38.487 -0.047 0.000 0.924 146 N HN 0.409 nan 8.380 nan 0.000 0.540 147 V N 3.381 123.369 119.914 0.124 0.000 2.389 147 V HA 0.352 4.472 4.120 0.000 0.000 0.264 147 V C 0.609 176.806 176.094 0.172 0.000 1.049 147 V CA -0.074 62.298 62.300 0.119 0.000 0.932 147 V CB 0.778 32.636 31.823 0.057 0.000 1.011 147 V HN 0.566 nan 8.190 nan 0.000 0.475 148 H N 2.913 121.971 119.070 -0.020 0.000 2.990 148 H HA 0.593 5.149 4.556 0.000 0.000 0.343 148 H C -1.486 173.828 175.328 -0.023 0.000 1.270 148 H CA -1.147 54.889 56.048 -0.020 0.000 1.118 148 H CB 1.679 31.428 29.762 -0.022 0.000 1.861 148 H HN 0.192 nan 8.280 nan 0.000 0.544 149 V N 2.380 122.265 119.914 -0.049 0.000 2.385 149 V HA 0.061 4.181 4.120 0.000 0.000 0.269 149 V C 1.407 177.455 176.094 -0.077 0.000 1.043 149 V CA -0.390 61.845 62.300 -0.107 0.000 0.906 149 V CB 0.944 32.745 31.823 -0.038 0.000 0.995 149 V HN 0.663 nan 8.190 nan 0.000 0.467 150 V N 4.048 123.862 119.914 -0.166 0.000 2.379 150 V HA -0.018 4.102 4.120 0.000 0.000 0.245 150 V C 0.794 176.881 176.094 -0.012 0.000 1.044 150 V CA 1.664 63.930 62.300 -0.056 0.000 1.036 150 V CB -0.491 31.278 31.823 -0.090 0.000 0.664 150 V HN 1.074 nan 8.190 nan 0.000 0.453 151 E N -0.559 119.617 120.200 -0.040 0.000 2.388 151 E HA 0.472 4.822 4.350 0.000 0.000 0.280 151 E C -0.994 175.577 176.600 -0.048 0.000 1.019 151 E CA -0.929 55.454 56.400 -0.028 0.000 0.806 151 E CB 1.949 31.637 29.700 -0.019 0.000 1.246 151 E HN 0.083 nan 8.360 nan 0.000 0.443 152 K N 2.400 122.773 120.400 -0.046 0.000 2.545 152 K HA 0.422 4.742 4.320 0.000 0.000 0.252 152 K C -1.701 174.858 176.600 -0.070 0.000 0.948 152 K CA -0.702 55.544 56.287 -0.068 0.000 0.827 152 K CB 1.936 34.400 32.500 -0.060 0.000 1.128 152 K HN 0.430 nan 8.250 nan 0.000 0.429 153 V N 4.157 124.011 119.914 -0.100 0.000 2.483 153 V HA 0.439 4.559 4.120 0.000 0.000 0.295 153 V C -0.452 175.549 176.094 -0.154 0.000 1.035 153 V CA -0.692 61.555 62.300 -0.089 0.000 0.896 153 V CB 1.581 33.378 31.823 -0.043 0.000 0.986 153 V HN 0.713 nan 8.190 nan 0.000 0.447 154 K N 2.635 122.972 120.400 -0.106 0.000 2.690 154 K HA 0.504 4.824 4.320 0.000 0.000 0.243 154 K C -1.193 175.355 176.600 -0.088 0.000 0.982 154 K CA -0.180 56.021 56.287 -0.143 0.000 0.955 154 K CB 1.754 34.172 32.500 -0.137 0.000 1.185 154 K HN 0.783 nan 8.250 nan 0.000 0.467 155 T N 2.101 116.625 114.554 -0.050 0.000 2.876 155 T HA 0.374 4.724 4.350 0.000 0.000 0.289 155 T C -0.737 173.966 174.700 0.005 0.000 1.014 155 T CA -0.376 61.739 62.100 0.026 0.000 0.986 155 T CB 0.753 69.700 68.868 0.131 0.000 1.021 155 T HN 0.647 nan 8.240 nan 0.000 0.458 156 H N 0.000 119.107 119.070 0.062 0.000 2.539 156 H HA 0.000 4.556 4.556 0.000 0.000 0.296 156 H CA 0.000 56.085 56.048 0.062 0.000 1.023 156 H CB 0.000 29.786 29.762 0.040 0.000 1.292 156 H HN 0.000 nan 8.280 nan 0.000 0.496