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 3nzj_1_S DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.388 175.510 -0.204 0.000 1.280 2 N CA 0.000 52.723 53.050 -0.545 0.000 0.885 2 N CB 0.000 38.250 38.487 -0.395 0.000 1.341 5 R N 1.115 121.437 120.500 -0.297 0.000 2.301 5 R HA -0.376 3.964 4.340 0.000 0.000 0.250 5 R C 1.631 177.710 176.300 -0.368 0.000 1.102 5 R CA 2.921 58.638 56.100 -0.638 0.000 0.933 5 R CB -1.133 28.809 30.300 -0.597 0.000 0.955 5 R HN 0.615 nan 8.270 nan 0.000 0.439 6 N N -0.014 118.578 118.700 -0.179 0.000 2.132 6 N HA -0.189 4.551 4.740 0.000 0.000 0.191 6 N C 1.095 176.503 175.510 -0.170 0.000 1.015 6 N CA 2.282 55.256 53.050 -0.127 0.000 0.864 6 N CB -0.274 38.172 38.487 -0.067 0.000 1.006 6 N HN 0.428 nan 8.380 nan 0.000 0.430 7 N N -2.062 116.477 118.700 -0.269 0.000 2.446 7 N HA -0.029 4.711 4.740 0.000 0.000 0.179 7 N C 0.084 175.203 175.510 -0.653 0.000 1.054 7 N CA 0.428 53.186 53.050 -0.486 0.000 0.905 7 N CB 0.148 38.225 38.487 -0.683 0.000 0.973 7 N HN 0.383 nan 8.380 nan 0.000 0.448 8 Y N -0.719 119.502 120.300 -0.131 0.000 2.557 8 Y HA 0.159 4.709 4.550 0.000 0.000 0.247 8 Y C 0.334 176.231 175.900 -0.005 0.000 1.164 8 Y CA -0.409 57.658 58.100 -0.055 0.000 1.218 8 Y CB 0.349 38.786 38.460 -0.038 0.000 1.210 8 Y HN 0.061 nan 8.280 nan 0.000 0.529 9 D N -1.349 119.057 120.400 0.009 0.000 2.463 9 D HA 0.139 4.779 4.640 0.000 0.000 0.224 9 D C 1.679 177.976 176.300 -0.005 0.000 1.174 9 D CA 0.162 54.154 54.000 -0.014 0.000 0.829 9 D CB -0.119 40.610 40.800 -0.118 0.000 0.993 9 D HN 0.244 nan 8.370 nan 0.000 0.497 10 G N 0.384 109.181 108.800 -0.005 0.000 2.421 10 G HA2 0.055 4.015 3.960 0.000 0.000 0.217 10 G HA3 0.055 4.015 3.960 0.000 0.000 0.217 10 G C 0.037 174.948 174.900 0.018 0.000 1.143 10 G CA 0.827 45.931 45.100 0.006 0.000 0.784 10 G HN 0.532 nan 8.290 nan 0.000 0.541 11 D N -3.772 116.636 120.400 0.014 0.000 2.665 11 D HA 0.309 4.949 4.640 0.000 0.000 0.287 11 D C 0.423 176.706 176.300 -0.027 0.000 1.266 11 D CA -0.410 53.597 54.000 0.011 0.000 0.830 11 D CB 0.237 41.089 40.800 0.087 0.000 1.356 11 D HN -0.173 nan 8.370 nan 0.000 0.437 12 T N -0.821 113.705 114.554 -0.046 0.000 3.035 12 T HA -0.030 4.320 4.350 0.000 0.000 0.268 12 T C 1.403 176.025 174.700 -0.129 0.000 1.109 12 T CA 0.399 62.441 62.100 -0.097 0.000 1.119 12 T CB -0.010 68.802 68.868 -0.095 0.000 0.900 12 T HN 0.274 nan 8.240 nan 0.000 0.503 13 V N 2.216 122.093 119.914 -0.062 0.000 3.563 13 V HA 0.182 4.302 4.120 0.000 0.000 0.299 13 V C -0.027 176.001 176.094 -0.111 0.000 1.290 13 V CA 0.549 62.800 62.300 -0.083 0.000 1.201 13 V CB -0.814 31.018 31.823 0.016 0.000 1.045 13 V HN 0.371 nan 8.190 nan 0.000 0.425 14 T N 0.988 115.470 114.554 -0.120 0.000 2.812 14 T HA 0.469 4.819 4.350 0.000 0.000 0.282 14 T C -0.816 173.843 174.700 -0.068 0.000 0.990 14 T CA -0.179 61.898 62.100 -0.038 0.000 0.960 14 T CB 1.131 70.035 68.868 0.060 0.000 0.948 14 T HN 0.059 nan 8.240 nan 0.000 0.438 15 F N 2.915 122.880 119.950 0.025 0.000 2.384 15 F HA 0.459 4.986 4.527 0.000 0.000 0.338 15 F C 1.352 177.106 175.800 -0.077 0.000 1.103 15 F CA -0.700 57.276 58.000 -0.040 0.000 1.157 15 F CB 1.110 40.079 39.000 -0.051 0.000 1.167 15 F HN 0.564 nan 8.300 nan 0.000 0.529 16 S N 3.193 118.926 115.700 0.055 0.000 2.632 16 S HA 0.365 4.835 4.470 0.000 0.000 0.267 16 S C -2.092 172.322 174.600 -0.310 0.000 1.276 16 S CA -1.210 56.789 58.200 -0.336 0.000 0.998 16 S CB 1.200 64.272 63.200 -0.213 0.000 0.953 16 S HN 0.390 nan 8.310 nan 0.000 0.547 17 P HA 0.027 nan 4.420 nan 0.000 0.240 17 P C 0.632 177.908 177.300 -0.040 0.000 1.186 17 P CA 0.606 63.607 63.100 -0.165 0.000 0.755 17 P CB -0.413 31.250 31.700 -0.061 0.000 0.870 18 I N -4.812 115.762 120.570 0.007 0.000 4.471 18 I HA -0.279 3.891 4.170 0.000 0.000 0.057 18 I C 1.574 177.703 176.117 0.020 0.000 0.605 18 I CA 1.436 62.740 61.300 0.007 0.000 1.033 18 I CB -2.590 35.412 38.000 0.003 0.000 0.926 18 I HN 0.279 nan 8.210 nan 0.000 0.163 19 G N 3.277 112.018 108.800 -0.099 0.000 2.352 19 G HA2 -0.357 3.603 3.960 0.000 0.000 0.295 19 G HA3 -0.357 3.603 3.960 0.000 0.000 0.295 19 G C 0.469 175.382 174.900 0.021 0.000 0.991 19 G CA 1.392 46.398 45.100 -0.156 0.000 0.796 19 G HN 0.672 nan 8.290 nan 0.000 0.511 20 R N -1.213 119.267 120.500 -0.034 0.000 2.573 20 R HA 0.703 5.043 4.340 0.000 0.000 0.272 20 R C 0.121 176.281 176.300 -0.234 0.000 1.009 20 R CA -0.815 55.161 56.100 -0.207 0.000 1.059 20 R CB 1.074 31.046 30.300 -0.548 0.000 1.112 20 R HN 0.158 nan 8.270 nan 0.000 0.517 21 L N 3.124 124.157 121.223 -0.318 0.000 2.356 21 L HA 0.273 4.613 4.340 0.000 0.000 0.264 21 L C 0.200 176.851 176.870 -0.365 0.000 1.029 21 L CA -0.344 54.313 54.840 -0.305 0.000 0.897 21 L CB 0.648 42.555 42.059 -0.255 0.000 1.256 21 L HN 0.656 nan 8.230 nan 0.000 0.444 22 F N 0.269 120.072 119.950 -0.245 0.000 2.126 22 F HA -0.201 4.326 4.527 0.000 0.000 0.299 22 F C 2.485 177.844 175.800 -0.734 0.000 1.096 22 F CA 1.249 58.960 58.000 -0.481 0.000 1.255 22 F CB -0.101 38.576 39.000 -0.538 0.000 0.997 22 F HN 0.539 nan 8.300 nan 0.000 0.479 23 Q N 0.159 119.763 119.800 -0.326 0.000 2.135 23 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 23 Q C 2.591 178.513 176.000 -0.130 0.000 0.981 23 Q CA 1.398 57.053 55.803 -0.247 0.000 0.856 23 Q CB -0.848 27.816 28.738 -0.123 0.000 0.902 23 Q HN 0.313 nan 8.270 nan 0.000 0.425 24 V N 0.964 120.800 119.914 -0.130 0.000 2.358 24 V HA -0.222 3.898 4.120 0.000 0.000 0.246 24 V C 2.095 178.173 176.094 -0.025 0.000 1.047 24 V CA 1.743 64.000 62.300 -0.072 0.000 1.035 24 V CB -0.468 31.298 31.823 -0.095 0.000 0.658 24 V HN 0.370 nan 8.190 nan 0.000 0.452 25 E N -0.804 119.367 120.200 -0.047 0.000 2.153 25 E HA -0.198 4.152 4.350 0.000 0.000 0.194 25 E C 2.202 178.955 176.600 0.254 0.000 0.988 25 E CA 1.298 57.740 56.400 0.071 0.000 0.811 25 E CB -0.124 29.621 29.700 0.075 0.000 0.746 25 E HN 0.637 nan 8.360 nan 0.000 0.466 26 Y N 0.111 120.464 120.300 0.088 0.000 2.263 26 Y HA -0.015 4.535 4.550 0.000 0.000 0.292 26 Y C 2.313 178.240 175.900 0.045 0.000 1.130 26 Y CA 0.513 58.657 58.100 0.072 0.000 1.179 26 Y CB -1.001 37.501 38.460 0.069 0.000 0.998 26 Y HN 0.024 nan 8.280 nan 0.000 0.532 27 A N -0.185 122.749 122.820 0.190 0.000 1.930 27 A HA -0.131 4.189 4.320 0.000 0.000 0.217 27 A C 2.188 179.829 177.584 0.096 0.000 1.175 27 A CA 1.224 53.330 52.037 0.115 0.000 0.627 27 A CB -0.940 18.105 19.000 0.075 0.000 0.815 27 A HN 0.305 nan 8.150 nan 0.000 0.443 28 L N -0.265 121.010 121.223 0.086 0.000 2.191 28 L HA -0.126 4.214 4.340 0.000 0.000 0.212 28 L C 2.286 179.200 176.870 0.073 0.000 1.103 28 L CA 2.141 57.017 54.840 0.060 0.000 0.769 28 L CB -0.703 41.382 42.059 0.043 0.000 0.908 28 L HN 0.536 nan 8.230 nan 0.000 0.438 29 E N -0.533 119.728 120.200 0.101 0.000 2.208 29 E HA -0.105 4.245 4.350 0.000 0.000 0.193 29 E C 2.173 178.809 176.600 0.059 0.000 0.988 29 E CA 1.022 57.469 56.400 0.079 0.000 0.828 29 E CB -0.065 29.685 29.700 0.082 0.000 0.763 29 E HN 0.387 nan 8.360 nan 0.000 0.478 30 A N 0.048 122.907 122.820 0.066 0.000 2.067 30 A HA -0.054 4.266 4.320 0.000 0.000 0.219 30 A C 2.110 179.727 177.584 0.055 0.000 1.158 30 A CA 0.929 52.999 52.037 0.056 0.000 0.661 30 A CB -0.459 18.579 19.000 0.064 0.000 0.801 30 A HN 0.334 nan 8.150 nan 0.000 0.452 31 I N -1.009 119.597 120.570 0.059 0.000 2.233 31 I HA -0.172 3.998 4.170 0.000 0.000 0.243 31 I C 2.260 178.406 176.117 0.049 0.000 1.093 31 I CA 1.254 62.588 61.300 0.057 0.000 1.380 31 I CB -0.108 37.923 38.000 0.053 0.000 1.067 31 I HN 0.073 nan 8.210 nan 0.000 0.413 32 K N 0.476 120.903 120.400 0.045 0.000 2.280 32 K HA -0.214 4.106 4.320 0.000 0.000 0.202 32 K C 1.993 178.615 176.600 0.035 0.000 1.047 32 K CA 0.985 57.296 56.287 0.040 0.000 0.942 32 K CB -0.168 32.356 32.500 0.039 0.000 0.739 32 K HN 0.311 nan 8.250 nan 0.000 0.457 33 Q N -0.254 119.566 119.800 0.034 0.000 2.425 33 Q HA 0.061 4.401 4.340 0.000 0.000 0.204 33 Q C 0.403 176.422 176.000 0.031 0.000 0.933 33 Q CA 0.039 55.859 55.803 0.028 0.000 0.939 33 Q CB 0.307 29.059 28.738 0.023 0.000 1.044 33 Q HN 0.250 nan 8.270 nan 0.000 0.513 34 G N 0.336 109.159 108.800 0.039 0.000 2.507 34 G HA2 0.196 4.156 3.960 0.000 0.000 0.271 34 G HA3 0.196 4.156 3.960 0.000 0.000 0.271 34 G C -0.757 174.168 174.900 0.042 0.000 1.189 34 G CA -0.420 44.706 45.100 0.042 0.000 0.859 34 G HN 0.181 nan 8.290 nan 0.000 0.542 35 S N -1.037 114.690 115.700 0.045 0.000 2.579 35 S HA 0.128 4.598 4.470 0.000 0.000 0.275 35 S C 0.579 175.207 174.600 0.047 0.000 1.345 35 S CA -0.539 57.690 58.200 0.047 0.000 1.031 35 S CB 0.954 64.188 63.200 0.056 0.000 0.892 35 S HN 0.745 nan 8.310 nan 0.000 0.529 36 V N 3.923 123.863 119.914 0.043 0.000 2.811 36 V HA 0.538 4.658 4.120 0.000 0.000 0.302 36 V C 0.366 176.484 176.094 0.042 0.000 1.063 36 V CA 0.646 62.971 62.300 0.041 0.000 1.088 36 V CB 1.331 33.174 31.823 0.034 0.000 0.982 36 V HN 1.022 nan 8.190 nan 0.000 0.485 37 T N 4.748 119.329 114.554 0.044 0.000 2.956 37 T HA 0.642 4.992 4.350 0.000 0.000 0.312 37 T C -1.338 173.391 174.700 0.048 0.000 1.151 37 T CA -0.406 61.721 62.100 0.044 0.000 1.024 37 T CB 1.450 70.349 68.868 0.052 0.000 1.140 37 T HN 0.617 nan 8.240 nan 0.000 0.473 38 V N 2.485 122.425 119.914 0.044 0.000 2.864 38 V HA 0.969 5.089 4.120 0.000 0.000 0.314 38 V C 0.622 176.750 176.094 0.058 0.000 1.073 38 V CA -0.618 61.714 62.300 0.054 0.000 0.956 38 V CB 2.077 33.931 31.823 0.051 0.000 1.023 38 V HN 1.152 nan 8.190 nan 0.000 0.435 39 G N 2.557 111.400 108.800 0.071 0.000 2.682 39 G HA2 0.809 4.769 3.960 0.000 0.000 0.300 39 G HA3 0.809 4.769 3.960 0.000 0.000 0.300 39 G C -1.482 173.471 174.900 0.089 0.000 1.391 39 G CA -0.565 44.581 45.100 0.076 0.000 0.990 39 G HN 1.132 nan 8.290 nan 0.000 0.501 40 L N -0.262 121.016 121.223 0.092 0.000 2.582 40 L HA 0.974 5.314 4.340 0.000 0.000 0.257 40 L C -1.030 175.907 176.870 0.111 0.000 0.974 40 L CA -1.438 53.466 54.840 0.107 0.000 0.851 40 L CB 2.440 44.561 42.059 0.103 0.000 1.424 40 L HN 0.865 nan 8.230 nan 0.000 0.412 41 R N 0.618 121.198 120.500 0.133 0.000 2.774 41 R HA 0.857 5.197 4.340 0.000 0.000 0.272 41 R C -0.886 175.498 176.300 0.140 0.000 1.000 41 R CA -0.015 56.167 56.100 0.137 0.000 0.906 41 R CB 1.949 32.330 30.300 0.135 0.000 1.227 41 R HN 0.946 nan 8.270 nan 0.000 0.468 42 S N 0.153 115.934 115.700 0.134 0.000 3.124 42 S HA 0.347 4.817 4.470 0.000 0.000 0.234 42 S C 0.151 174.826 174.600 0.126 0.000 1.045 42 S CA -0.816 57.453 58.200 0.114 0.000 1.200 42 S CB 0.488 63.751 63.200 0.106 0.000 1.186 42 S HN 0.713 nan 8.310 nan 0.000 0.617 43 N N 0.805 119.576 118.700 0.118 0.000 2.220 43 N HA 0.137 4.877 4.740 0.000 0.000 0.195 43 N C 0.980 176.586 175.510 0.161 0.000 1.123 43 N CA 1.134 54.252 53.050 0.114 0.000 0.874 43 N CB 0.609 39.148 38.487 0.087 0.000 0.995 43 N HN 0.844 nan 8.380 nan 0.000 0.498 44 T N -3.202 111.454 114.554 0.169 0.000 2.955 44 T HA 0.210 4.560 4.350 0.000 0.000 0.251 44 T C 0.246 174.846 174.700 -0.167 0.000 1.002 44 T CA 0.254 62.404 62.100 0.084 0.000 0.970 44 T CB 0.413 69.375 68.868 0.157 0.000 1.091 44 T HN -0.012 nan 8.240 nan 0.000 0.495 45 H N 0.443 119.530 119.070 0.029 0.000 2.946 45 H HA 0.840 5.396 4.556 0.000 0.000 0.365 45 H C -0.953 174.415 175.328 0.068 0.000 1.197 45 H CA -0.562 55.496 56.048 0.016 0.000 1.131 45 H CB 1.913 31.668 29.762 -0.012 0.000 1.849 45 H HN 0.430 nan 8.280 nan 0.000 0.555 46 A N 1.243 124.178 122.820 0.191 0.000 2.393 46 A HA 0.722 5.042 4.320 0.000 0.000 0.306 46 A C -1.307 176.338 177.584 0.100 0.000 1.050 46 A CA -0.608 51.517 52.037 0.146 0.000 0.724 46 A CB 1.129 20.223 19.000 0.158 0.000 1.248 46 A HN 0.385 nan 8.150 nan 0.000 0.424 47 V N 2.554 122.514 119.914 0.075 0.000 2.789 47 V HA 0.542 4.662 4.120 0.000 0.000 0.311 47 V C -0.617 175.493 176.094 0.027 0.000 1.073 47 V CA -0.438 61.877 62.300 0.024 0.000 0.921 47 V CB 1.873 33.701 31.823 0.009 0.000 1.009 47 V HN 0.807 nan 8.190 nan 0.000 0.426 48 L N 3.963 125.181 121.223 -0.007 0.000 2.362 48 L HA 0.767 5.107 4.340 0.000 0.000 0.275 48 L C -1.117 175.743 176.870 -0.017 0.000 0.998 48 L CA -0.774 54.075 54.840 0.015 0.000 0.820 48 L CB 2.178 44.265 42.059 0.046 0.000 1.270 48 L HN 0.369 nan 8.230 nan 0.000 0.415 49 V N 2.120 122.034 119.914 -0.000 0.000 2.638 49 V HA 0.841 4.961 4.120 0.000 0.000 0.306 49 V C -0.356 175.742 176.094 0.005 0.000 1.052 49 V CA -0.490 61.799 62.300 -0.017 0.000 0.885 49 V CB 1.730 33.538 31.823 -0.024 0.000 0.999 49 V HN 0.850 nan 8.190 nan 0.000 0.424 50 A N 4.076 126.898 122.820 0.004 0.000 2.475 50 A HA 0.893 5.213 4.320 0.000 0.000 0.301 50 A C -1.494 176.102 177.584 0.020 0.000 1.059 50 A CA -0.640 51.410 52.037 0.022 0.000 0.710 50 A CB 1.785 20.807 19.000 0.036 0.000 1.288 50 A HN 0.908 nan 8.150 nan 0.000 0.408 51 L N 1.631 122.873 121.223 0.032 0.000 2.255 51 L HA 0.447 4.787 4.340 0.000 0.000 0.289 51 L C -0.111 176.804 176.870 0.074 0.000 1.046 51 L CA -0.013 54.851 54.840 0.040 0.000 0.816 51 L CB 0.419 42.502 42.059 0.040 0.000 1.197 51 L HN 0.611 nan 8.230 nan 0.000 0.427 52 K N 5.262 125.719 120.400 0.095 0.000 2.276 52 K HA 0.325 4.645 4.320 0.000 0.000 0.283 52 K C -0.321 176.466 176.600 0.310 0.000 1.044 52 K CA -0.430 55.962 56.287 0.176 0.000 0.944 52 K CB 1.116 33.727 32.500 0.186 0.000 1.012 52 K HN 0.557 nan 8.250 nan 0.000 0.472 53 R N 2.727 123.346 120.500 0.198 0.000 2.474 53 R HA 0.146 4.486 4.340 0.000 0.000 0.295 53 R C -0.534 175.729 176.300 -0.062 0.000 0.980 53 R CA -0.623 55.542 56.100 0.109 0.000 0.934 53 R CB 0.709 31.039 30.300 0.050 0.000 1.101 53 R HN 0.790 nan 8.270 nan 0.000 0.469 54 N N 2.699 121.223 118.700 -0.293 0.000 2.362 54 N HA 0.290 5.030 4.740 0.000 0.000 0.299 54 N C -0.412 174.948 175.510 -0.249 0.000 1.170 54 N CA -0.520 52.236 53.050 -0.490 0.000 0.825 54 N CB 1.851 39.643 38.487 -1.159 0.000 1.299 54 N HN 0.525 nan 8.380 nan 0.000 0.502 55 A N 0.867 123.571 122.820 -0.193 0.000 1.843 55 A HA 0.135 4.455 4.320 0.000 0.000 0.213 55 A C 0.075 177.597 177.584 -0.104 0.000 1.239 55 A CA 1.185 53.155 52.037 -0.112 0.000 0.606 55 A CB -0.662 18.291 19.000 -0.079 0.000 0.903 55 A HN 0.774 nan 8.150 nan 0.000 0.455 56 D N -2.562 117.774 120.400 -0.107 0.000 2.592 56 D HA 0.512 5.152 4.640 0.000 0.000 0.259 56 D C 0.078 176.320 176.300 -0.097 0.000 1.144 56 D CA -0.415 53.538 54.000 -0.077 0.000 1.080 56 D CB 0.850 41.620 40.800 -0.050 0.000 1.225 56 D HN 0.073 nan 8.370 nan 0.000 0.619 57 E N -0.415 119.754 120.200 -0.052 0.000 2.489 57 E HA 0.156 4.506 4.350 0.000 0.000 0.193 57 E C 0.521 177.112 176.600 -0.014 0.000 1.057 57 E CA 0.276 56.658 56.400 -0.029 0.000 0.866 57 E CB 0.163 29.865 29.700 0.003 0.000 0.916 57 E HN 0.187 nan 8.360 nan 0.000 0.500 58 L N -0.593 120.613 121.223 -0.027 0.000 2.664 58 L HA 0.220 4.560 4.340 0.000 0.000 0.233 58 L C 0.728 177.585 176.870 -0.021 0.000 1.113 58 L CA 0.066 54.898 54.840 -0.013 0.000 0.896 58 L CB 0.187 42.239 42.059 -0.011 0.000 1.163 58 L HN -0.036 nan 8.230 nan 0.000 0.497 59 S N -1.724 113.942 115.700 -0.057 0.000 2.722 59 S HA 0.683 5.153 4.470 0.000 0.000 0.292 59 S C 0.407 174.960 174.600 -0.077 0.000 1.135 59 S CA -0.218 57.942 58.200 -0.066 0.000 1.003 59 S CB 1.600 64.743 63.200 -0.095 0.000 1.067 59 S HN 0.191 nan 8.310 nan 0.000 0.546 64 Q N 4.755 124.617 119.800 0.103 0.000 2.263 64 Q HA 0.105 4.445 4.340 0.000 0.000 0.289 64 Q C 0.042 176.097 176.000 0.091 0.000 1.061 64 Q CA -0.176 55.673 55.803 0.077 0.000 0.927 64 Q CB 0.658 29.422 28.738 0.044 0.000 1.154 64 Q HN 0.620 nan 8.270 nan 0.000 0.378 65 K N 3.535 123.980 120.400 0.076 0.000 2.469 65 K HA -0.024 4.296 4.320 0.000 0.000 0.274 65 K C -0.242 176.396 176.600 0.062 0.000 0.983 65 K CA 0.093 56.421 56.287 0.069 0.000 0.974 65 K CB 0.720 33.254 32.500 0.057 0.000 0.913 65 K HN 0.510 nan 8.250 nan 0.000 0.493 66 K N 1.695 122.132 120.400 0.062 0.000 2.481 66 K HA 0.239 4.559 4.320 0.000 0.000 0.210 66 K C -0.101 176.535 176.600 0.061 0.000 1.161 66 K CA -0.052 56.271 56.287 0.059 0.000 1.023 66 K CB 0.508 33.044 32.500 0.061 0.000 0.971 66 K HN 0.570 nan 8.250 nan 0.000 0.577 67 I N 1.956 122.568 120.570 0.070 0.000 2.433 67 I HA 0.392 4.562 4.170 0.000 0.000 0.292 67 I C -0.466 175.709 176.117 0.097 0.000 1.001 67 I CA -0.782 60.579 61.300 0.102 0.000 1.119 67 I CB 1.701 39.778 38.000 0.127 0.000 1.289 67 I HN -0.190 nan 8.210 nan 0.000 0.438 68 I N 5.506 126.115 120.570 0.066 0.000 2.498 68 I HA 0.354 4.524 4.170 0.000 0.000 0.290 68 I C -0.273 175.746 176.117 -0.164 0.000 1.032 68 I CA -0.859 60.434 61.300 -0.012 0.000 1.073 68 I CB 2.021 39.993 38.000 -0.046 0.000 1.251 68 I HN 0.510 nan 8.210 nan 0.000 0.426 69 K N 4.268 124.552 120.400 -0.193 0.000 2.276 69 K HA 0.312 4.632 4.320 0.000 0.000 0.283 69 K C -0.010 176.358 176.600 -0.387 0.000 1.044 69 K CA -0.366 55.617 56.287 -0.506 0.000 0.944 69 K CB 1.242 33.636 32.500 -0.176 0.000 1.012 69 K HN 0.810 nan 8.250 nan 0.000 0.472 70 C N 2.837 121.840 119.300 -0.496 0.000 2.820 70 C HA 0.276 4.736 4.460 0.000 0.000 0.323 70 C C 0.394 175.244 174.990 -0.234 0.000 1.279 70 C CA -0.141 58.690 59.018 -0.313 0.000 1.790 70 C CB -0.336 27.212 27.740 -0.320 0.000 2.328 70 C HN 0.921 nan 8.230 nan 0.000 0.579 71 D N -1.398 118.846 120.400 -0.260 0.000 2.792 71 D HA 0.102 4.742 4.640 0.000 0.000 0.335 71 D C -0.035 176.238 176.300 -0.045 0.000 1.353 71 D CA -0.301 53.638 54.000 -0.101 0.000 0.839 71 D CB 0.505 41.288 40.800 -0.028 0.000 1.396 71 D HN -0.223 nan 8.370 nan 0.000 0.479 72 E N -0.644 119.620 120.200 0.107 0.000 2.347 72 E HA -0.101 4.249 4.350 0.000 0.000 0.196 72 E C 0.893 177.627 176.600 0.223 0.000 1.008 72 E CA 1.015 57.504 56.400 0.148 0.000 0.852 72 E CB -0.290 29.491 29.700 0.136 0.000 0.783 72 E HN 0.569 nan 8.360 nan 0.000 0.505 73 H N -2.769 116.340 119.070 0.064 0.000 2.784 73 H HA 0.515 5.071 4.556 0.000 0.000 0.273 73 H C 0.477 175.864 175.328 0.098 0.000 1.112 73 H CA -0.348 55.768 56.048 0.114 0.000 1.162 73 H CB 0.491 30.313 29.762 0.100 0.000 1.586 73 H HN -0.122 nan 8.280 nan 0.000 0.548 74 M N 0.910 120.261 119.600 -0.415 0.000 2.470 74 M HA 0.582 5.062 4.480 0.000 0.000 0.285 74 M C -1.537 174.341 176.300 -0.704 0.000 1.213 74 M CA -0.504 54.521 55.300 -0.458 0.000 0.901 74 M CB 2.544 34.765 32.600 -0.633 0.000 1.718 74 M HN 0.450 nan 8.290 nan 0.000 0.469 75 G N 2.814 111.245 108.800 -0.614 0.000 2.559 75 G HA2 0.711 4.671 3.960 0.000 0.000 0.291 75 G HA3 0.711 4.671 3.960 0.000 0.000 0.291 75 G C -2.288 172.483 174.900 -0.214 0.000 1.424 75 G CA -0.777 43.762 45.100 -0.936 0.000 0.786 75 G HN 1.030 nan 8.290 nan 0.000 0.485 76 L N -1.684 119.475 121.223 -0.107 0.000 2.600 76 L HA 0.963 5.303 4.340 0.000 0.000 0.257 76 L C -0.683 176.228 176.870 0.068 0.000 1.048 76 L CA -0.913 53.933 54.840 0.010 0.000 0.869 76 L CB 1.878 43.900 42.059 -0.061 0.000 1.482 76 L HN 0.943 nan 8.230 nan 0.000 0.408 77 S N 1.323 117.065 115.700 0.071 0.000 2.566 77 S HA 0.844 5.314 4.470 0.000 0.000 0.298 77 S C -0.659 173.978 174.600 0.061 0.000 1.083 77 S CA -0.758 57.486 58.200 0.072 0.000 0.978 77 S CB 1.905 65.151 63.200 0.078 0.000 1.073 77 S HN 0.887 nan 8.310 nan 0.000 0.491 78 L N -1.030 120.229 121.223 0.059 0.000 2.319 78 L HA 1.075 5.415 4.340 0.000 0.000 0.267 78 L C -0.547 176.364 176.870 0.069 0.000 1.011 78 L CA -1.176 53.702 54.840 0.064 0.000 0.818 78 L CB 1.434 43.524 42.059 0.052 0.000 1.316 78 L HN 1.021 nan 8.230 nan 0.000 0.432 79 A N 0.594 123.461 122.820 0.078 0.000 2.547 79 A HA 0.859 5.179 4.320 0.000 0.000 0.279 79 A C 0.015 177.645 177.584 0.076 0.000 1.088 79 A CA 0.314 52.393 52.037 0.071 0.000 0.796 79 A CB 0.337 19.378 19.000 0.068 0.000 1.308 79 A HN 1.960 nan 8.150 nan 0.000 0.415 80 G N 0.568 109.409 108.800 0.068 0.000 2.217 80 G HA2 0.135 4.095 3.960 0.000 0.000 0.173 80 G HA3 0.135 4.095 3.960 0.000 0.000 0.173 80 G C -0.837 174.103 174.900 0.066 0.000 1.324 80 G CA -0.509 44.633 45.100 0.070 0.000 1.225 80 G HN 1.076 nan 8.290 nan 0.000 0.494 81 L N 2.120 123.389 121.223 0.077 0.000 2.456 81 L HA 0.421 4.761 4.340 0.000 0.000 0.277 81 L C 2.128 179.040 176.870 0.071 0.000 1.124 81 L CA 0.285 55.166 54.840 0.070 0.000 0.880 81 L CB 1.037 43.143 42.059 0.078 0.000 1.192 81 L HN 0.903 nan 8.230 nan 0.000 0.463 82 A N 6.244 129.097 122.820 0.054 0.000 1.883 82 A HA -0.092 4.228 4.320 0.000 0.000 0.217 82 A C -0.300 177.313 177.584 0.049 0.000 1.186 82 A CA 1.378 53.444 52.037 0.048 0.000 0.624 82 A CB -1.293 17.730 19.000 0.038 0.000 0.822 82 A HN 0.637 nan 8.150 nan 0.000 0.444 83 P HA -0.123 nan 4.420 nan 0.000 0.216 83 P C 0.394 177.740 177.300 0.076 0.000 1.150 83 P CA 1.503 64.633 63.100 0.051 0.000 0.837 83 P CB -0.103 31.623 31.700 0.042 0.000 0.786 84 D N -1.057 119.409 120.400 0.109 0.000 2.219 84 D HA -0.071 4.569 4.640 0.000 0.000 0.205 84 D C 1.963 178.323 176.300 0.100 0.000 0.970 84 D CA 1.209 55.323 54.000 0.191 0.000 0.851 84 D CB -0.701 40.269 40.800 0.283 0.000 0.943 84 D HN 0.065 nan 8.370 nan 0.000 0.488 85 A N 0.463 123.318 122.820 0.058 0.000 1.968 85 A HA -0.127 4.193 4.320 0.000 0.000 0.217 85 A C 2.142 179.716 177.584 -0.017 0.000 1.169 85 A CA 1.184 53.223 52.037 0.004 0.000 0.638 85 A CB -0.368 18.645 19.000 0.021 0.000 0.812 85 A HN 0.118 nan 8.150 nan 0.000 0.446 86 R N -0.346 120.161 120.500 0.011 0.000 2.075 86 R HA -0.069 4.271 4.340 0.000 0.000 0.232 86 R C 1.833 178.135 176.300 0.004 0.000 1.126 86 R CA 1.649 57.752 56.100 0.005 0.000 0.963 86 R CB -0.351 29.961 30.300 0.019 0.000 0.858 86 R HN 0.272 nan 8.270 nan 0.000 0.435 87 V N 1.345 121.275 119.914 0.027 0.000 2.295 87 V HA -0.247 3.873 4.120 0.000 0.000 0.246 87 V C 2.363 178.446 176.094 -0.017 0.000 1.049 87 V CA 1.734 64.059 62.300 0.041 0.000 1.024 87 V CB -0.378 31.525 31.823 0.133 0.000 0.648 87 V HN 0.339 nan 8.190 nan 0.000 0.447 88 L N 0.690 121.842 121.223 -0.119 0.000 2.056 88 L HA -0.142 4.198 4.340 0.000 0.000 0.207 88 L C 2.733 179.527 176.870 -0.128 0.000 1.078 88 L CA 1.830 56.533 54.840 -0.229 0.000 0.749 88 L CB -0.731 41.061 42.059 -0.445 0.000 0.901 88 L HN 0.556 nan 8.230 nan 0.000 0.433 89 S N -0.865 114.766 115.700 -0.114 0.000 2.402 89 S HA -0.199 4.271 4.470 0.000 0.000 0.229 89 S C 1.816 176.369 174.600 -0.078 0.000 1.021 89 S CA 1.201 59.335 58.200 -0.110 0.000 0.974 89 S CB -0.571 62.570 63.200 -0.098 0.000 0.800 89 S HN 0.439 nan 8.310 nan 0.000 0.484 90 N N 0.547 119.226 118.700 -0.035 0.000 2.142 90 N HA -0.153 4.587 4.740 0.000 0.000 0.186 90 N C 1.667 177.180 175.510 0.005 0.000 1.023 90 N CA 1.464 54.505 53.050 -0.014 0.000 0.852 90 N CB -0.361 38.133 38.487 0.012 0.000 0.998 90 N HN 0.665 nan 8.380 nan 0.000 0.424 91 Y N 0.980 121.222 120.300 -0.096 0.000 2.224 91 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 91 Y C 2.262 178.103 175.900 -0.099 0.000 1.146 91 Y CA 0.975 59.019 58.100 -0.094 0.000 1.182 91 Y CB -0.241 38.147 38.460 -0.120 0.000 0.983 91 Y HN 0.022 nan 8.280 nan 0.000 0.524 92 L N 0.877 121.994 121.223 -0.177 0.000 2.109 92 L HA -0.091 4.249 4.340 0.000 0.000 0.207 92 L C 2.346 179.084 176.870 -0.221 0.000 1.086 92 L CA 1.506 56.194 54.840 -0.254 0.000 0.760 92 L CB -0.700 41.252 42.059 -0.178 0.000 0.910 92 L HN 0.121 nan 8.230 nan 0.000 0.437 93 R N -0.988 119.416 120.500 -0.161 0.000 2.091 93 R HA -0.187 4.153 4.340 0.000 0.000 0.238 93 R C 2.219 178.454 176.300 -0.107 0.000 1.136 93 R CA 1.922 57.948 56.100 -0.123 0.000 0.959 93 R CB -0.312 29.934 30.300 -0.089 0.000 0.856 93 R HN 0.548 nan 8.270 nan 0.000 0.437 94 Q N -0.190 119.531 119.800 -0.131 0.000 2.079 94 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 94 Q C 2.174 178.103 176.000 -0.118 0.000 0.974 94 Q CA 0.951 56.691 55.803 -0.105 0.000 0.840 94 Q CB 0.063 28.736 28.738 -0.108 0.000 0.898 94 Q HN 0.259 nan 8.270 nan 0.000 0.430 95 Q N -0.055 119.583 119.800 -0.270 0.000 2.124 95 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 95 Q C 2.192 178.167 176.000 -0.042 0.000 0.977 95 Q CA 0.990 56.663 55.803 -0.217 0.000 0.850 95 Q CB -0.523 27.971 28.738 -0.406 0.000 0.901 95 Q HN 0.429 nan 8.270 nan 0.000 0.429 96 C N 0.731 119.996 119.300 -0.059 0.000 2.440 96 C HA -0.065 4.395 4.460 0.000 0.000 0.278 96 C C 2.531 177.550 174.990 0.049 0.000 1.295 96 C CA 0.421 59.448 59.018 0.015 0.000 1.738 96 C CB -1.194 26.542 27.740 -0.007 0.000 1.987 96 C HN 0.599 nan 8.230 nan 0.000 0.492 97 N N -0.857 117.860 118.700 0.028 0.000 2.084 97 N HA -0.191 4.549 4.740 0.000 0.000 0.190 97 N C 1.777 177.327 175.510 0.066 0.000 1.030 97 N CA 1.341 54.412 53.050 0.036 0.000 0.849 97 N CB -0.246 38.254 38.487 0.021 0.000 1.012 97 N HN 0.628 nan 8.380 nan 0.000 0.423 98 Y N 1.452 121.739 120.300 -0.021 0.000 2.128 98 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 98 Y C 2.902 178.842 175.900 0.066 0.000 1.154 98 Y CA 1.800 59.903 58.100 0.005 0.000 1.149 98 Y CB -0.737 37.723 38.460 0.000 0.000 0.976 98 Y HN -0.025 nan 8.280 nan 0.000 0.505 99 S N -1.035 114.790 115.700 0.208 0.000 2.370 99 S HA -0.217 4.253 4.470 0.000 0.000 0.226 99 S C 2.221 176.885 174.600 0.106 0.000 1.033 99 S CA 1.830 60.152 58.200 0.203 0.000 1.011 99 S CB -0.591 62.694 63.200 0.142 0.000 0.852 99 S HN 0.590 nan 8.310 nan 0.000 0.457 100 S N 1.327 117.050 115.700 0.037 0.000 2.357 100 S HA 0.097 4.567 4.470 0.000 0.000 0.221 100 S C 1.825 176.395 174.600 -0.050 0.000 1.031 100 S CA 1.237 59.437 58.200 0.000 0.000 0.982 100 S CB -0.450 62.749 63.200 -0.001 0.000 0.853 100 S HN 0.456 nan 8.310 nan 0.000 0.458 101 L N 0.927 122.092 121.223 -0.097 0.000 2.056 101 L HA -0.041 4.299 4.340 0.000 0.000 0.207 101 L C 2.227 178.946 176.870 -0.253 0.000 1.078 101 L CA 0.887 55.636 54.840 -0.152 0.000 0.749 101 L CB -0.537 41.433 42.059 -0.149 0.000 0.901 101 L HN 0.193 nan 8.230 nan 0.000 0.433 102 V N -1.716 117.949 119.914 -0.415 0.000 2.599 102 V HA -0.089 4.031 4.120 0.000 0.000 0.245 102 V C 1.406 177.089 176.094 -0.685 0.000 1.046 102 V CA 1.375 63.279 62.300 -0.659 0.000 1.065 102 V CB -0.127 31.026 31.823 -1.115 0.000 0.703 102 V HN 0.281 nan 8.190 nan 0.000 0.464 103 F N -0.780 119.072 119.950 -0.164 0.000 2.706 103 F HA 0.355 4.882 4.527 0.000 0.000 0.313 103 F C 1.160 176.914 175.800 -0.076 0.000 1.096 103 F CA 0.074 58.017 58.000 -0.096 0.000 1.219 103 F CB -0.326 38.633 39.000 -0.068 0.000 1.051 103 F HN 0.138 nan 8.300 nan 0.000 0.568 104 N N 1.790 120.522 118.700 0.054 0.000 2.721 104 N HA -0.259 4.481 4.740 0.000 0.000 0.249 104 N C 0.085 175.613 175.510 0.030 0.000 1.072 104 N CA 0.078 53.139 53.050 0.018 0.000 0.710 104 N CB -0.293 38.195 38.487 0.002 0.000 0.993 104 N HN 0.376 nan 8.380 nan 0.000 0.547 105 R N 1.036 121.567 120.500 0.052 0.000 2.670 105 R HA 0.339 4.679 4.340 0.000 0.000 0.289 105 R C -0.913 175.366 176.300 -0.034 0.000 0.965 105 R CA -0.674 55.430 56.100 0.007 0.000 0.899 105 R CB 1.034 31.345 30.300 0.017 0.000 1.173 105 R HN 0.061 nan 8.270 nan 0.000 0.456 106 K N 3.014 123.346 120.400 -0.113 0.000 2.276 106 K HA 0.146 4.466 4.320 0.000 0.000 0.283 106 K C -0.365 176.170 176.600 -0.108 0.000 1.044 106 K CA -0.633 55.518 56.287 -0.227 0.000 0.944 106 K CB 0.924 33.099 32.500 -0.542 0.000 1.012 106 K HN 0.301 nan 8.250 nan 0.000 0.472 107 L N 3.181 124.431 121.223 0.044 0.000 2.462 107 L HA 0.064 4.404 4.340 0.000 0.000 0.272 107 L C -0.233 176.706 176.870 0.114 0.000 1.166 107 L CA 0.541 55.432 54.840 0.084 0.000 0.880 107 L CB 0.162 42.275 42.059 0.089 0.000 1.142 107 L HN 0.740 nan 8.230 nan 0.000 0.473 108 A N 4.834 127.651 122.820 -0.005 0.000 2.477 108 A HA 0.263 4.583 4.320 0.000 0.000 0.246 108 A C 1.311 178.826 177.584 -0.115 0.000 1.078 108 A CA -0.015 51.983 52.037 -0.066 0.000 0.770 108 A CB 0.293 19.227 19.000 -0.109 0.000 1.011 108 A HN 0.790 nan 8.150 nan 0.000 0.494 109 V N 2.336 122.136 119.914 -0.190 0.000 2.392 109 V HA -0.269 3.851 4.120 0.000 0.000 0.249 109 V C 2.443 178.368 176.094 -0.281 0.000 1.059 109 V CA 2.558 64.721 62.300 -0.229 0.000 1.051 109 V CB -1.001 30.657 31.823 -0.274 0.000 0.658 109 V HN 1.113 nan 8.190 nan 0.000 0.455 110 E N 0.367 120.348 120.200 -0.364 0.000 2.085 110 E HA -0.299 4.051 4.350 0.000 0.000 0.194 110 E C 2.332 178.662 176.600 -0.450 0.000 0.994 110 E CA 1.656 57.822 56.400 -0.390 0.000 0.801 110 E CB -0.117 29.398 29.700 -0.309 0.000 0.743 110 E HN 0.490 nan 8.360 nan 0.000 0.453 111 R N 0.093 120.457 120.500 -0.226 0.000 2.092 111 R HA -0.039 4.301 4.340 0.000 0.000 0.231 111 R C 2.112 178.362 176.300 -0.082 0.000 1.119 111 R CA 1.417 57.466 56.100 -0.084 0.000 0.970 111 R CB -0.421 29.860 30.300 -0.030 0.000 0.864 111 R HN 0.233 nan 8.270 nan 0.000 0.440 112 A N -0.209 122.540 122.820 -0.118 0.000 1.933 112 A HA -0.041 4.279 4.320 0.000 0.000 0.218 112 A C 2.328 179.859 177.584 -0.087 0.000 1.175 112 A CA 1.637 53.614 52.037 -0.099 0.000 0.628 112 A CB -1.285 17.639 19.000 -0.126 0.000 0.814 112 A HN 0.552 nan 8.150 nan 0.000 0.444 113 G N -1.292 107.418 108.800 -0.150 0.000 2.402 113 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 113 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 113 G C 1.462 176.355 174.900 -0.010 0.000 1.162 113 G CA 1.079 46.117 45.100 -0.104 0.000 0.777 113 G HN 0.629 nan 8.290 nan 0.000 0.539 114 H N 0.478 119.556 119.070 0.014 0.000 2.387 114 H HA 0.046 4.602 4.556 0.000 0.000 0.299 114 H C 2.705 178.060 175.328 0.045 0.000 1.090 114 H CA 0.887 56.950 56.048 0.024 0.000 1.332 114 H CB -0.434 29.330 29.762 0.004 0.000 1.386 114 H HN 0.281 nan 8.280 nan 0.000 0.516 115 L N -0.102 121.220 121.223 0.166 0.000 2.093 115 L HA -0.128 4.212 4.340 0.000 0.000 0.208 115 L C 2.576 179.554 176.870 0.179 0.000 1.085 115 L CA 0.608 55.555 54.840 0.179 0.000 0.755 115 L CB -0.376 41.780 42.059 0.163 0.000 0.904 115 L HN 0.145 nan 8.230 nan 0.000 0.435 116 L N -0.946 120.339 121.223 0.104 0.000 2.056 116 L HA -0.263 4.077 4.340 0.000 0.000 0.207 116 L C 2.933 179.877 176.870 0.123 0.000 1.078 116 L CA 1.151 55.985 54.840 -0.010 0.000 0.749 116 L CB -0.551 41.398 42.059 -0.183 0.000 0.901 116 L HN 0.487 nan 8.230 nan 0.000 0.433 117 C N 0.648 120.073 119.300 0.207 0.000 2.413 117 C HA -0.226 4.234 4.460 0.000 0.000 0.278 117 C C 2.494 177.568 174.990 0.140 0.000 1.224 117 C CA 1.534 60.685 59.018 0.222 0.000 1.732 117 C CB -0.767 27.081 27.740 0.179 0.000 2.050 117 C HN 0.550 nan 8.230 nan 0.000 0.463 118 D N 0.220 120.681 120.400 0.101 0.000 2.149 118 D HA -0.150 4.490 4.640 0.000 0.000 0.198 118 D C 2.221 178.534 176.300 0.022 0.000 0.990 118 D CA 1.288 55.322 54.000 0.057 0.000 0.839 118 D CB -0.559 40.271 40.800 0.051 0.000 0.948 118 D HN 0.663 nan 8.370 nan 0.000 0.460 119 K N 0.489 120.871 120.400 -0.031 0.000 2.057 119 K HA -0.051 4.269 4.320 0.000 0.000 0.206 119 K C 1.998 178.612 176.600 0.024 0.000 1.050 119 K CA 1.075 57.280 56.287 -0.136 0.000 0.935 119 K CB 0.028 32.256 32.500 -0.453 0.000 0.715 119 K HN 0.028 nan 8.250 nan 0.000 0.439 120 A N 1.145 124.027 122.820 0.103 0.000 1.930 120 A HA -0.179 4.141 4.320 0.000 0.000 0.217 120 A C 2.090 179.782 177.584 0.180 0.000 1.175 120 A CA 1.153 53.351 52.037 0.269 0.000 0.627 120 A CB -0.529 18.700 19.000 0.382 0.000 0.815 120 A HN 0.373 nan 8.150 nan 0.000 0.443 121 Q N 0.457 120.320 119.800 0.105 0.000 2.096 121 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 121 Q C 1.810 177.831 176.000 0.034 0.000 0.982 121 Q CA 2.088 57.924 55.803 0.055 0.000 0.850 121 Q CB -0.250 28.512 28.738 0.040 0.000 0.901 121 Q HN 0.720 nan 8.270 nan 0.000 0.422 122 K N 0.164 120.585 120.400 0.035 0.000 2.211 122 K HA -0.086 4.234 4.320 0.000 0.000 0.204 122 K C 1.515 178.115 176.600 -0.000 0.000 1.047 122 K CA 1.130 57.424 56.287 0.013 0.000 0.935 122 K CB -0.035 32.468 32.500 0.006 0.000 0.728 122 K HN 0.237 nan 8.250 nan 0.000 0.452 123 N N 0.483 119.192 118.700 0.016 0.000 2.383 123 N HA -0.042 4.698 4.740 0.000 0.000 0.192 123 N C 0.783 176.264 175.510 -0.048 0.000 1.141 123 N CA 0.973 54.000 53.050 -0.038 0.000 0.851 123 N CB 0.673 39.111 38.487 -0.083 0.000 0.976 123 N HN 0.307 nan 8.380 nan 0.000 0.465 124 T N -3.940 110.593 114.554 -0.034 0.000 3.091 124 T HA 0.172 4.522 4.350 0.000 0.000 0.277 124 T C 1.091 175.735 174.700 -0.092 0.000 0.996 124 T CA -0.218 61.842 62.100 -0.066 0.000 0.897 124 T CB 0.623 69.457 68.868 -0.057 0.000 1.109 124 T HN -0.017 nan 8.240 nan 0.000 0.534 125 Q N 0.027 119.790 119.800 -0.063 0.000 2.179 125 Q HA 0.421 4.761 4.340 0.000 0.000 0.244 125 Q C -0.314 175.667 176.000 -0.032 0.000 0.808 125 Q CA -0.120 55.646 55.803 -0.063 0.000 0.955 125 Q CB 1.118 29.834 28.738 -0.035 0.000 1.141 125 Q HN 0.364 nan 8.270 nan 0.000 0.485 126 S N -0.102 115.587 115.700 -0.017 0.000 2.578 126 S HA 0.339 4.809 4.470 0.000 0.000 0.301 126 S C -1.298 173.334 174.600 0.054 0.000 1.091 126 S CA -0.556 57.656 58.200 0.020 0.000 1.032 126 S CB 0.903 64.107 63.200 0.008 0.000 1.064 126 S HN 0.278 nan 8.310 nan 0.000 0.508 127 Y N 1.275 121.545 120.300 -0.050 0.000 2.336 127 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 127 Y C 1.281 177.152 175.900 -0.047 0.000 1.211 127 Y CA 1.129 59.200 58.100 -0.048 0.000 1.346 127 Y CB 0.300 38.737 38.460 -0.038 0.000 1.271 127 Y HN 0.884 nan 8.280 nan 0.000 0.538 128 G N 2.542 110.912 108.800 -0.717 0.000 2.383 128 G HA2 -0.269 3.691 3.960 0.000 0.000 0.229 128 G HA3 -0.269 3.691 3.960 0.000 0.000 0.229 128 G C 0.648 175.368 174.900 -0.299 0.000 1.089 128 G CA 0.125 44.872 45.100 -0.588 0.000 0.640 128 G HN 1.277 nan 8.290 nan 0.000 0.510 129 G N 0.192 108.870 108.800 -0.204 0.000 2.621 129 G HA2 0.677 4.637 3.960 0.000 0.000 0.271 129 G HA3 0.677 4.637 3.960 0.000 0.000 0.271 129 G C 0.095 174.897 174.900 -0.163 0.000 1.236 129 G CA 0.305 45.303 45.100 -0.169 0.000 0.958 129 G HN 1.300 nan 8.290 nan 0.000 0.512 130 R N -0.565 119.826 120.500 -0.181 0.000 2.771 130 R HA 0.578 4.918 4.340 0.000 0.000 0.274 130 R C -3.169 173.009 176.300 -0.204 0.000 0.987 130 R CA -1.656 54.349 56.100 -0.157 0.000 0.908 130 R CB 1.451 31.671 30.300 -0.134 0.000 1.213 130 R HN 0.248 nan 8.270 nan 0.000 0.468 131 P HA 0.065 nan 4.420 nan 0.000 0.272 131 P C -1.139 176.098 177.300 -0.105 0.000 1.230 131 P CA -0.215 62.832 63.100 -0.087 0.000 0.788 131 P CB 0.235 31.924 31.700 -0.018 0.000 0.949 132 Y N -0.167 120.161 120.300 0.047 0.000 2.411 132 Y HA 0.360 4.910 4.550 -0.000 0.000 0.333 132 Y C 1.811 177.756 175.900 0.075 0.000 1.186 132 Y CA 0.549 58.693 58.100 0.073 0.000 1.381 132 Y CB 0.232 38.774 38.460 0.137 0.000 1.273 132 Y HN 0.405 nan 8.280 nan 0.000 0.546 133 G N 2.251 111.172 108.800 0.202 0.000 4.420 133 G HA2 0.429 4.389 3.960 0.000 0.000 0.299 133 G HA3 0.429 4.389 3.960 0.000 0.000 0.299 133 G C -1.333 173.657 174.900 0.150 0.000 1.343 133 G CA -0.120 45.065 45.100 0.142 0.000 1.272 133 G HN 0.488 nan 8.290 nan 0.000 0.610 134 V N -0.267 119.767 119.914 0.200 0.000 3.012 134 V HA 0.869 4.989 4.120 0.000 0.000 0.307 134 V C -0.017 176.214 176.094 0.228 0.000 1.166 134 V CA -0.281 62.128 62.300 0.181 0.000 0.974 134 V CB 2.240 34.163 31.823 0.166 0.000 1.040 134 V HN 0.436 nan 8.190 nan 0.000 0.428 135 G N 4.498 113.403 108.800 0.175 0.000 2.410 135 G HA2 0.749 4.709 3.960 0.000 0.000 0.330 135 G HA3 0.749 4.709 3.960 0.000 0.000 0.330 135 G C -1.500 173.539 174.900 0.232 0.000 1.142 135 G CA -0.655 44.560 45.100 0.192 0.000 0.902 135 G HN 0.793 nan 8.290 nan 0.000 0.491 136 L N 0.620 122.031 121.223 0.314 0.000 2.422 136 L HA 0.510 4.850 4.340 0.000 0.000 0.264 136 L C -0.693 176.272 176.870 0.158 0.000 0.984 136 L CA -0.748 54.209 54.840 0.196 0.000 0.819 136 L CB 2.501 44.624 42.059 0.107 0.000 1.330 136 L HN 0.222 nan 8.230 nan 0.000 0.410 137 L N 3.891 125.173 121.223 0.099 0.000 2.316 137 L HA 0.532 4.872 4.340 0.000 0.000 0.280 137 L C -0.976 175.934 176.870 0.068 0.000 1.006 137 L CA -0.506 54.386 54.840 0.087 0.000 0.836 137 L CB 1.810 43.919 42.059 0.083 0.000 1.221 137 L HN 0.411 nan 8.230 nan 0.000 0.418 138 I N 5.032 125.634 120.570 0.054 0.000 2.336 138 I HA 0.433 4.603 4.170 0.000 0.000 0.292 138 I C 0.140 176.293 176.117 0.060 0.000 0.991 138 I CA -0.217 61.098 61.300 0.025 0.000 1.227 138 I CB 1.532 39.517 38.000 -0.026 0.000 1.366 138 I HN 0.410 nan 8.210 nan 0.000 0.466 139 I N 2.353 122.979 120.570 0.093 0.000 2.740 139 I HA 1.071 5.241 4.170 0.000 0.000 0.303 139 I C -0.142 176.061 176.117 0.143 0.000 1.044 139 I CA -0.470 60.915 61.300 0.142 0.000 1.064 139 I CB 2.322 40.432 38.000 0.184 0.000 1.249 139 I HN 0.635 nan 8.210 nan 0.000 0.433 140 G N 2.587 111.497 108.800 0.182 0.000 2.489 140 G HA2 0.432 4.392 3.960 0.000 0.000 0.291 140 G HA3 0.432 4.392 3.960 0.000 0.000 0.291 140 G C -2.711 172.371 174.900 0.304 0.000 1.487 140 G CA -0.582 44.630 45.100 0.186 0.000 0.795 140 G HN 0.718 nan 8.290 nan 0.000 0.513 141 Y N 1.973 122.387 120.300 0.189 0.000 2.332 141 Y HA 0.521 5.071 4.550 -0.000 0.000 0.326 141 Y C -0.471 175.562 175.900 0.222 0.000 0.978 141 Y CA -0.751 57.451 58.100 0.170 0.000 1.205 141 Y CB 1.291 39.797 38.460 0.076 0.000 1.131 141 Y HN 0.866 nan 8.280 nan 0.000 0.462 142 D N 2.076 122.422 120.400 -0.089 0.000 2.668 142 D HA 0.267 4.907 4.640 0.000 0.000 0.249 142 D C 0.364 176.535 176.300 -0.215 0.000 1.150 142 D CA -0.615 53.349 54.000 -0.060 0.000 1.090 142 D CB 0.696 41.511 40.800 0.025 0.000 1.244 142 D HN 0.300 nan 8.370 nan 0.000 0.636 143 K N -0.954 119.376 120.400 -0.116 0.000 2.585 143 K HA -0.011 4.309 4.320 0.000 0.000 0.194 143 K C 0.697 177.238 176.600 -0.098 0.000 1.037 143 K CA 1.033 57.259 56.287 -0.102 0.000 0.964 143 K CB -0.195 32.267 32.500 -0.064 0.000 0.787 143 K HN 0.462 nan 8.250 nan 0.000 0.488 144 S N -1.184 114.469 115.700 -0.078 0.000 2.754 144 S HA 0.347 4.817 4.470 0.000 0.000 0.247 144 S C 0.529 175.040 174.600 -0.148 0.000 1.031 144 S CA -0.126 58.055 58.200 -0.032 0.000 1.014 144 S CB 0.842 64.089 63.200 0.077 0.000 0.918 144 S HN 0.385 nan 8.310 nan 0.000 0.519 145 G N 1.227 109.772 108.800 -0.426 0.000 2.472 145 G HA2 0.299 4.259 3.960 0.000 0.000 0.205 145 G HA3 0.299 4.259 3.960 0.000 0.000 0.205 145 G C -0.080 174.397 174.900 -0.704 0.000 1.270 145 G CA -0.458 44.255 45.100 -0.645 0.000 0.974 145 G HN 1.369 nan 8.290 nan 0.000 0.542 146 A N 0.189 122.840 122.820 -0.281 0.000 2.371 146 A HA 0.736 5.056 4.320 0.000 0.000 0.257 146 A C 0.115 177.437 177.584 -0.436 0.000 1.089 146 A CA 0.265 52.273 52.037 -0.048 0.000 0.794 146 A CB 0.332 19.423 19.000 0.152 0.000 1.029 146 A HN 1.129 nan 8.150 nan 0.000 0.488 147 H N 0.094 119.209 119.070 0.074 0.000 3.012 147 H HA 0.569 5.125 4.556 0.000 0.000 0.367 147 H C -1.764 173.588 175.328 0.040 0.000 1.211 147 H CA -0.560 55.503 56.048 0.025 0.000 1.139 147 H CB 1.753 31.505 29.762 -0.016 0.000 1.838 147 H HN 0.590 nan 8.280 nan 0.000 0.550 148 L N 2.628 123.939 121.223 0.146 0.000 2.438 148 L HA 0.462 4.802 4.340 0.000 0.000 0.270 148 L C -1.977 174.931 176.870 0.063 0.000 0.972 148 L CA -0.525 54.373 54.840 0.098 0.000 0.831 148 L CB 1.498 43.609 42.059 0.087 0.000 1.273 148 L HN 0.336 nan 8.230 nan 0.000 0.405 149 L N 3.627 124.882 121.223 0.054 0.000 2.341 149 L HA 0.625 4.965 4.340 0.000 0.000 0.267 149 L C -0.509 176.399 176.870 0.063 0.000 1.009 149 L CA -0.256 54.607 54.840 0.038 0.000 0.819 149 L CB 2.002 44.069 42.059 0.015 0.000 1.323 149 L HN 0.693 nan 8.230 nan 0.000 0.425 150 E N 1.817 122.057 120.200 0.066 0.000 2.165 150 E HA 0.324 4.674 4.350 0.000 0.000 0.266 150 E C -1.831 174.838 176.600 0.115 0.000 0.889 150 E CA -0.569 55.882 56.400 0.083 0.000 0.756 150 E CB 1.315 31.045 29.700 0.049 0.000 1.131 150 E HN 0.398 nan 8.360 nan 0.000 0.411 151 F N 4.141 124.090 119.950 -0.002 0.000 2.436 151 F HA 0.386 4.913 4.527 0.000 0.000 0.340 151 F C -0.816 174.986 175.800 0.004 0.000 1.113 151 F CA -0.457 57.539 58.000 -0.007 0.000 1.022 151 F CB 1.198 40.184 39.000 -0.024 0.000 1.128 151 F HN 0.312 nan 8.300 nan 0.000 0.466 152 Q N 7.121 126.361 119.800 -0.933 0.000 2.337 152 Q HA 0.314 4.654 4.340 0.000 0.000 0.266 152 Q C -2.108 173.251 176.000 -1.067 0.000 1.023 152 Q CA -2.234 53.129 55.803 -0.734 0.000 0.829 152 Q CB 1.913 30.455 28.738 -0.327 0.000 1.306 152 Q HN 0.419 nan 8.270 nan 0.000 0.449 153 P HA -0.180 nan 4.420 nan 0.000 0.222 153 P C 0.982 178.199 177.300 -0.138 0.000 1.142 153 P CA 1.437 64.410 63.100 -0.210 0.000 0.788 153 P CB 0.328 32.036 31.700 0.013 0.000 0.767 154 S N -2.441 113.142 115.700 -0.194 0.000 2.515 154 S HA 0.132 4.602 4.470 0.000 0.000 0.231 154 S C 1.780 176.321 174.600 -0.098 0.000 0.987 154 S CA 0.808 58.940 58.200 -0.112 0.000 0.936 154 S CB -1.046 62.092 63.200 -0.104 0.000 0.766 154 S HN 0.294 nan 8.310 nan 0.000 0.528 155 G N 1.202 109.894 108.800 -0.181 0.000 2.195 155 G HA2 -0.205 3.756 3.960 0.000 0.000 0.224 155 G HA3 -0.205 3.756 3.960 0.000 0.000 0.224 155 G C -0.238 174.624 174.900 -0.064 0.000 0.990 155 G CA -0.258 44.805 45.100 -0.062 0.000 0.639 155 G HN 0.489 nan 8.290 nan 0.000 0.514 156 N N 0.853 119.473 118.700 -0.134 0.000 2.442 156 N HA 0.423 5.163 4.740 0.000 0.000 0.265 156 N C -0.252 175.214 175.510 -0.074 0.000 1.138 156 N CA 0.372 53.376 53.050 -0.075 0.000 0.956 156 N CB 1.947 40.390 38.487 -0.074 0.000 1.067 156 N HN 0.169 nan 8.380 nan 0.000 0.474 157 V N 2.254 122.179 119.914 0.019 0.000 2.540 157 V HA 0.451 4.571 4.120 0.000 0.000 0.302 157 V C 0.153 176.266 176.094 0.032 0.000 1.035 157 V CA -0.528 61.807 62.300 0.058 0.000 0.873 157 V CB 1.977 33.875 31.823 0.124 0.000 0.992 157 V HN 0.565 nan 8.190 nan 0.000 0.428 158 T N 3.425 117.992 114.554 0.021 0.000 2.893 158 T HA 0.422 4.772 4.350 0.000 0.000 0.293 158 T C -0.689 174.010 174.700 -0.003 0.000 1.027 158 T CA -0.550 61.553 62.100 0.006 0.000 0.988 158 T CB 2.107 70.976 68.868 0.002 0.000 1.043 158 T HN 0.780 nan 8.240 nan 0.000 0.461 159 E N 2.792 122.978 120.200 -0.024 0.000 2.174 159 E HA 0.584 4.934 4.350 0.000 0.000 0.282 159 E C -1.098 175.455 176.600 -0.078 0.000 0.992 159 E CA -0.475 55.902 56.400 -0.038 0.000 0.803 159 E CB 0.488 30.162 29.700 -0.043 0.000 1.090 159 E HN 0.442 nan 8.360 nan 0.000 0.396 160 L N 3.244 124.425 121.223 -0.069 0.000 2.277 160 L HA 0.340 4.680 4.340 0.000 0.000 0.254 160 L C -0.062 176.747 176.870 -0.103 0.000 1.044 160 L CA -0.942 53.843 54.840 -0.092 0.000 0.842 160 L CB 0.749 42.812 42.059 0.008 0.000 1.422 160 L HN 0.602 nan 8.230 nan 0.000 0.422 161 Y N 0.066 120.388 120.300 0.037 0.000 2.365 161 Y HA 0.357 4.907 4.550 0.000 0.000 0.293 161 Y C 1.167 177.091 175.900 0.039 0.000 1.119 161 Y CA 0.483 58.603 58.100 0.032 0.000 1.203 161 Y CB 0.413 38.885 38.460 0.020 0.000 1.026 161 Y HN 0.584 nan 8.280 nan 0.000 0.549 162 G N -1.902 107.013 108.800 0.192 0.000 2.632 162 G HA2 0.486 4.446 3.960 0.000 0.000 0.292 162 G HA3 0.486 4.446 3.960 0.000 0.000 0.292 162 G C -1.323 173.641 174.900 0.106 0.000 1.465 162 G CA -0.121 45.059 45.100 0.135 0.000 0.824 162 G HN -0.086 nan 8.290 nan 0.000 0.509 163 T N -1.731 112.879 114.554 0.094 0.000 2.652 163 T HA 0.807 5.157 4.350 0.000 0.000 0.303 163 T C -1.675 173.072 174.700 0.078 0.000 1.738 163 T CA 0.673 62.822 62.100 0.081 0.000 0.969 163 T CB 1.079 69.987 68.868 0.068 0.000 1.778 163 T HN 2.363 nan 8.240 nan 0.000 0.494 164 A N 1.288 124.149 122.820 0.069 0.000 2.574 164 A HA 0.861 5.181 4.320 0.000 0.000 0.297 164 A C -1.234 176.383 177.584 0.056 0.000 1.062 164 A CA -0.657 51.418 52.037 0.063 0.000 0.686 164 A CB 0.999 20.038 19.000 0.065 0.000 1.285 164 A HN 1.337 nan 8.150 nan 0.000 0.403 165 I N -1.314 119.288 120.570 0.054 0.000 3.074 165 I HA 0.983 5.153 4.170 0.000 0.000 0.310 165 I C 0.285 176.431 176.117 0.049 0.000 1.153 165 I CA -0.411 60.919 61.300 0.050 0.000 0.993 165 I CB 2.167 40.200 38.000 0.054 0.000 1.237 165 I HN 2.061 nan 8.210 nan 0.000 0.443 166 G N 1.799 110.627 108.800 0.046 0.000 2.422 166 G HA2 0.363 4.323 3.960 0.000 0.000 0.607 166 G HA3 0.363 4.323 3.960 0.000 0.000 0.607 166 G C -0.660 174.264 174.900 0.039 0.000 1.270 166 G CA -0.388 44.739 45.100 0.044 0.000 0.992 166 G HN 1.517 nan 8.290 nan 0.000 0.499 167 A N -0.302 122.540 122.820 0.036 0.000 2.440 167 A HA 0.677 4.997 4.320 0.000 0.000 0.251 167 A C 1.456 179.059 177.584 0.031 0.000 1.089 167 A CA 1.336 53.392 52.037 0.032 0.000 0.779 167 A CB -0.258 18.760 19.000 0.029 0.000 1.022 167 A HN 1.974 nan 8.150 nan 0.000 0.492 168 R N 0.756 121.274 120.500 0.030 0.000 3.953 168 R HA -0.235 4.105 4.340 0.000 0.000 0.340 168 R C 1.474 177.793 176.300 0.032 0.000 1.195 168 R CA 1.073 57.190 56.100 0.028 0.000 0.929 168 R CB -2.610 27.704 30.300 0.024 0.000 1.402 168 R HN 1.093 nan 8.270 nan 0.000 0.540 169 S N -0.017 115.704 115.700 0.036 0.000 2.440 169 S HA -0.283 4.187 4.470 0.000 0.000 0.238 169 S C 1.733 176.361 174.600 0.046 0.000 1.010 169 S CA 1.392 59.617 58.200 0.041 0.000 0.972 169 S CB -0.016 63.210 63.200 0.043 0.000 0.774 169 S HN 0.399 nan 8.310 nan 0.000 0.501 170 Q N 2.126 121.952 119.800 0.043 0.000 2.234 170 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 170 Q C 1.971 178.003 176.000 0.054 0.000 0.980 170 Q CA 1.811 57.642 55.803 0.046 0.000 0.869 170 Q CB -1.314 27.447 28.738 0.039 0.000 0.912 170 Q HN 0.631 nan 8.270 nan 0.000 0.436 171 G N -0.137 108.692 108.800 0.049 0.000 2.453 171 G HA2 -0.196 3.764 3.960 0.000 0.000 0.215 171 G HA3 -0.196 3.764 3.960 0.000 0.000 0.215 171 G C 1.479 176.430 174.900 0.085 0.000 1.201 171 G CA 1.144 46.277 45.100 0.056 0.000 0.784 171 G HN 0.528 nan 8.290 nan 0.000 0.545 172 A N 0.540 123.403 122.820 0.071 0.000 1.940 172 A HA -0.071 4.249 4.320 0.000 0.000 0.219 172 A C 2.234 179.916 177.584 0.163 0.000 1.176 172 A CA 2.252 54.353 52.037 0.106 0.000 0.631 172 A CB -0.456 18.583 19.000 0.064 0.000 0.814 172 A HN 0.409 nan 8.150 nan 0.000 0.446 173 K N -1.107 119.360 120.400 0.111 0.000 2.097 173 K HA -0.125 4.195 4.320 0.000 0.000 0.206 173 K C 1.991 178.648 176.600 0.095 0.000 1.049 173 K CA 1.798 58.144 56.287 0.098 0.000 0.933 173 K CB -0.220 32.322 32.500 0.071 0.000 0.717 173 K HN 0.497 nan 8.250 nan 0.000 0.442 174 T N -0.238 114.375 114.554 0.099 0.000 2.812 174 T HA -0.153 4.197 4.350 0.000 0.000 0.264 174 T C 1.398 176.152 174.700 0.089 0.000 1.042 174 T CA 1.228 63.376 62.100 0.080 0.000 1.140 174 T CB -0.384 68.529 68.868 0.075 0.000 0.870 174 T HN 0.365 nan 8.240 nan 0.000 0.445 175 Y N 1.741 122.053 120.300 0.020 0.000 2.181 175 Y HA -0.070 4.480 4.550 0.000 0.000 0.288 175 Y C 1.926 177.837 175.900 0.019 0.000 1.146 175 Y CA 1.164 59.275 58.100 0.018 0.000 1.164 175 Y CB -0.486 37.984 38.460 0.017 0.000 0.982 175 Y HN 0.110 nan 8.280 nan 0.000 0.515 176 L N 0.211 121.455 121.223 0.036 0.000 2.093 176 L HA -0.172 4.168 4.340 0.000 0.000 0.208 176 L C 2.432 179.248 176.870 -0.089 0.000 1.085 176 L CA 1.737 56.546 54.840 -0.051 0.000 0.755 176 L CB -0.480 41.640 42.059 0.103 0.000 0.904 176 L HN 0.277 nan 8.230 nan 0.000 0.435 177 E N -0.399 119.781 120.200 -0.034 0.000 2.472 177 E HA -0.183 4.167 4.350 0.000 0.000 0.200 177 E C 2.197 178.756 176.600 -0.068 0.000 1.046 177 E CA 0.316 56.702 56.400 -0.024 0.000 0.871 177 E CB 0.274 29.981 29.700 0.011 0.000 0.806 177 E HN 0.178 nan 8.360 nan 0.000 0.533 178 R N -0.718 119.702 120.500 -0.134 0.000 2.142 178 R HA 0.076 4.415 4.340 0.000 0.000 0.204 178 R C 1.610 177.782 176.300 -0.212 0.000 1.059 178 R CA 1.116 57.125 56.100 -0.151 0.000 1.055 178 R CB -0.164 30.047 30.300 -0.147 0.000 0.976 178 R HN 0.074 nan 8.270 nan 0.000 0.483 179 T N 2.284 116.627 114.554 -0.352 0.000 3.118 179 T HA -0.001 4.349 4.350 0.000 0.000 0.260 179 T C 1.069 175.650 174.700 -0.198 0.000 1.139 179 T CA -0.218 61.679 62.100 -0.338 0.000 1.085 179 T CB -0.239 68.287 68.868 -0.570 0.000 0.934 179 T HN -0.010 nan 8.240 nan 0.000 0.518 184 G N 1.640 110.500 108.800 0.100 0.000 2.203 184 G HA2 -0.323 3.637 3.960 0.000 0.000 0.263 184 G HA3 -0.323 3.637 3.960 0.000 0.000 0.263 184 G C 0.170 175.057 174.900 -0.022 0.000 1.012 184 G CA 0.735 45.881 45.100 0.077 0.000 0.749 184 G HN 0.618 nan 8.290 nan 0.000 0.512 185 N N -0.145 118.486 118.700 -0.114 0.000 2.725 185 N HA 0.311 5.051 4.740 0.000 0.000 0.248 185 N C -0.869 174.513 175.510 -0.213 0.000 1.402 185 N CA -1.218 51.757 53.050 -0.125 0.000 0.766 185 N CB 1.293 39.745 38.487 -0.058 0.000 1.223 185 N HN 0.024 nan 8.380 nan 0.000 0.515 186 P HA -0.200 nan 4.420 nan 0.000 0.213 186 P C 0.490 177.738 177.300 -0.087 0.000 1.170 186 P CA 1.335 64.238 63.100 -0.328 0.000 0.902 186 P CB 0.314 31.856 31.700 -0.264 0.000 0.789 187 D N -0.348 120.049 120.400 -0.005 0.000 2.203 187 D HA -0.180 4.460 4.640 0.000 0.000 0.199 187 D C 1.953 178.315 176.300 0.103 0.000 0.997 187 D CA 1.086 55.157 54.000 0.118 0.000 0.863 187 D CB -0.212 40.613 40.800 0.041 0.000 0.928 187 D HN 0.269 nan 8.370 nan 0.000 0.458 188 E N 0.587 120.799 120.200 0.021 0.000 2.072 188 E HA -0.036 4.314 4.350 0.000 0.000 0.190 188 E C 2.407 179.024 176.600 0.029 0.000 0.982 188 E CA -0.032 56.383 56.400 0.024 0.000 0.803 188 E CB -0.354 29.345 29.700 -0.001 0.000 0.755 188 E HN 0.331 nan 8.360 nan 0.000 0.453 189 L N 0.791 122.012 121.223 -0.002 0.000 2.083 189 L HA -0.148 4.192 4.340 0.000 0.000 0.209 189 L C 2.310 179.189 176.870 0.015 0.000 1.083 189 L CA 0.852 55.696 54.840 0.007 0.000 0.752 189 L CB -0.184 41.866 42.059 -0.016 0.000 0.899 189 L HN 0.131 nan 8.230 nan 0.000 0.433 190 I N -0.385 120.185 120.570 -0.000 0.000 2.163 190 I HA -0.329 3.841 4.170 0.000 0.000 0.240 190 I C 2.451 178.567 176.117 -0.002 0.000 1.081 190 I CA 1.324 62.586 61.300 -0.063 0.000 1.353 190 I CB -0.453 37.413 38.000 -0.224 0.000 1.054 190 I HN 0.230 nan 8.210 nan 0.000 0.407 191 K N 1.083 121.548 120.400 0.108 0.000 2.103 191 K HA -0.174 4.146 4.320 0.000 0.000 0.207 191 K C 2.228 178.875 176.600 0.078 0.000 1.048 191 K CA 1.592 57.955 56.287 0.126 0.000 0.930 191 K CB -0.256 32.320 32.500 0.127 0.000 0.716 191 K HN 0.325 nan 8.250 nan 0.000 0.444 192 A N 0.884 123.754 122.820 0.083 0.000 1.972 192 A HA -0.089 4.231 4.320 0.000 0.000 0.219 192 A C 2.311 179.975 177.584 0.134 0.000 1.169 192 A CA 1.902 54.014 52.037 0.125 0.000 0.635 192 A CB -0.830 18.234 19.000 0.107 0.000 0.810 192 A HN 0.449 nan 8.150 nan 0.000 0.446 193 G N -0.837 108.004 108.800 0.069 0.000 2.396 193 G HA2 0.013 3.973 3.960 0.000 0.000 0.214 193 G HA3 0.013 3.973 3.960 0.000 0.000 0.214 193 G C 1.434 176.334 174.900 -0.000 0.000 1.166 193 G CA 0.991 46.119 45.100 0.048 0.000 0.793 193 G HN 0.285 nan 8.290 nan 0.000 0.533 194 V N 0.745 120.648 119.914 -0.019 0.000 2.490 194 V HA -0.157 3.963 4.120 0.000 0.000 0.250 194 V C 2.516 178.565 176.094 -0.075 0.000 1.061 194 V CA 2.150 64.427 62.300 -0.037 0.000 1.064 194 V CB -0.280 31.540 31.823 -0.006 0.000 0.670 194 V HN 0.526 nan 8.190 nan 0.000 0.461 195 E N 0.057 120.200 120.200 -0.095 0.000 2.152 195 E HA -0.149 4.201 4.350 0.000 0.000 0.192 195 E C 2.250 178.533 176.600 -0.528 0.000 0.983 195 E CA 1.064 57.323 56.400 -0.234 0.000 0.818 195 E CB -0.158 29.448 29.700 -0.155 0.000 0.758 195 E HN 0.592 nan 8.360 nan 0.000 0.467 196 A N 0.847 123.421 122.820 -0.411 0.000 1.898 196 A HA -0.126 4.194 4.320 0.000 0.000 0.216 196 A C 2.128 179.604 177.584 -0.180 0.000 1.181 196 A CA 0.995 52.808 52.037 -0.374 0.000 0.620 196 A CB -0.452 18.631 19.000 0.138 0.000 0.819 196 A HN 0.405 nan 8.150 nan 0.000 0.442 197 I N 0.607 121.116 120.570 -0.102 0.000 2.315 197 I HA -0.190 3.980 4.170 0.000 0.000 0.248 197 I C 2.360 178.435 176.117 -0.070 0.000 1.117 197 I CA 1.807 63.075 61.300 -0.054 0.000 1.404 197 I CB -0.013 37.969 38.000 -0.029 0.000 1.071 197 I HN 0.368 nan 8.210 nan 0.000 0.419 198 S N -0.550 115.088 115.700 -0.103 0.000 2.595 198 S HA -0.162 4.308 4.470 0.000 0.000 0.235 198 S C 1.706 176.249 174.600 -0.095 0.000 0.974 198 S CA 0.571 58.719 58.200 -0.086 0.000 0.942 198 S CB -0.315 62.832 63.200 -0.089 0.000 0.766 198 S HN 0.498 nan 8.310 nan 0.000 0.536 199 Q N 1.033 120.757 119.800 -0.127 0.000 2.403 199 Q HA 0.304 4.644 4.340 0.000 0.000 0.203 199 Q C 1.022 177.003 176.000 -0.032 0.000 0.932 199 Q CA 0.339 56.084 55.803 -0.096 0.000 0.945 199 Q CB -0.035 28.622 28.738 -0.135 0.000 1.045 199 Q HN 0.520 nan 8.270 nan 0.000 0.511 200 S N -1.124 114.561 115.700 -0.025 0.000 2.701 200 S HA 0.309 4.779 4.470 0.000 0.000 0.242 200 S C 0.166 174.767 174.600 0.001 0.000 1.025 200 S CA -0.337 57.862 58.200 -0.001 0.000 1.016 200 S CB 0.528 63.734 63.200 0.010 0.000 0.977 200 S HN 0.215 nan 8.310 nan 0.000 0.546 201 L N 1.142 122.361 121.223 -0.008 0.000 2.470 201 L HA 0.424 4.764 4.340 0.000 0.000 0.243 201 L C 1.474 178.347 176.870 0.004 0.000 1.227 201 L CA 0.120 54.959 54.840 -0.001 0.000 0.824 201 L CB 0.318 42.372 42.059 -0.008 0.000 1.175 201 L HN 0.199 nan 8.230 nan 0.000 0.503 202 R N -0.998 119.507 120.500 0.008 0.000 2.721 202 R HA -0.104 4.236 4.340 0.000 0.000 0.030 202 R C 1.101 177.409 176.300 0.013 0.000 0.818 202 R CA 0.539 56.645 56.100 0.010 0.000 3.192 202 R CB -0.790 29.517 30.300 0.012 0.000 0.977 202 R HN 0.722 nan 8.270 nan 0.000 0.543 203 D N 0.767 121.178 120.400 0.017 0.000 2.106 203 D HA -0.130 4.510 4.640 0.000 0.000 0.194 203 D C 0.429 176.742 176.300 0.021 0.000 0.988 203 D CA 2.101 56.113 54.000 0.020 0.000 0.845 203 D CB 0.186 41.002 40.800 0.027 0.000 0.990 203 D HN 0.492 nan 8.370 nan 0.000 0.448 211 S N 4.357 120.044 115.700 -0.022 0.000 2.677 211 S HA 0.888 5.358 4.470 0.000 0.000 0.283 211 S C -1.297 173.289 174.600 -0.023 0.000 1.159 211 S CA -0.569 57.627 58.200 -0.007 0.000 1.001 211 S CB 0.709 63.917 63.200 0.012 0.000 1.032 211 S HN 0.524 nan 8.310 nan 0.000 0.487 212 I N 3.011 123.564 120.570 -0.027 0.000 2.689 212 I HA 0.785 4.955 4.170 0.000 0.000 0.299 212 I C -0.149 175.896 176.117 -0.121 0.000 1.059 212 I CA -0.938 60.321 61.300 -0.068 0.000 1.055 212 I CB 1.873 39.804 38.000 -0.116 0.000 1.243 212 I HN 0.729 nan 8.210 nan 0.000 0.425 213 A N 5.661 128.365 122.820 -0.193 0.000 2.486 213 A HA 0.897 5.217 4.320 0.000 0.000 0.300 213 A C -1.475 175.874 177.584 -0.391 0.000 1.048 213 A CA -0.482 51.299 52.037 -0.428 0.000 0.696 213 A CB 2.444 21.159 19.000 -0.475 0.000 1.278 213 A HN 0.709 nan 8.150 nan 0.000 0.405 214 I N 1.076 121.332 120.570 -0.523 0.000 2.894 214 I HA 0.802 4.972 4.170 0.000 0.000 0.302 214 I C -1.683 174.269 176.117 -0.274 0.000 1.188 214 I CA -0.757 60.384 61.300 -0.264 0.000 1.014 214 I CB 2.161 40.124 38.000 -0.063 0.000 1.242 214 I HN 0.807 nan 8.210 nan 0.000 0.430 215 V N 5.928 125.806 119.914 -0.060 0.000 3.012 215 V HA 1.043 5.163 4.120 0.000 0.000 0.307 215 V C -0.536 175.537 176.094 -0.036 0.000 1.166 215 V CA 0.538 62.847 62.300 0.016 0.000 0.974 215 V CB 1.757 33.690 31.823 0.182 0.000 1.040 215 V HN 1.158 nan 8.190 nan 0.000 0.428 216 G N 3.251 111.915 108.800 -0.227 0.000 2.430 216 G HA2 0.278 4.238 3.960 0.000 0.000 0.300 216 G HA3 0.278 4.238 3.960 0.000 0.000 0.300 216 G C -0.027 174.220 174.900 -1.090 0.000 1.330 216 G CA 0.101 44.743 45.100 -0.763 0.000 0.813 216 G HN 0.937 nan 8.290 nan 0.000 0.487 217 K N -1.019 118.453 120.400 -1.547 0.000 2.056 217 K HA -0.227 4.093 4.320 0.000 0.000 0.225 217 K C 0.245 176.571 176.600 -0.457 0.000 1.053 217 K CA 2.545 58.197 56.287 -1.058 0.000 0.966 217 K CB -0.054 32.123 32.500 -0.537 0.000 0.735 217 K HN 0.318 nan 8.250 nan 0.000 0.455 218 D N -0.348 119.866 120.400 -0.309 0.000 2.957 218 D HA 0.180 4.820 4.640 0.000 0.000 0.352 218 D C -1.367 174.884 176.300 -0.081 0.000 1.352 218 D CA 0.061 53.986 54.000 -0.126 0.000 0.831 218 D CB 1.365 42.130 40.800 -0.058 0.000 1.147 218 D HN 0.042 nan 8.370 nan 0.000 0.467 219 T N 1.965 116.446 114.554 -0.121 0.000 2.985 219 T HA 0.339 4.689 4.350 0.000 0.000 0.315 219 T C -2.688 172.004 174.700 -0.013 0.000 1.001 219 T CA -1.217 60.859 62.100 -0.041 0.000 1.016 219 T CB 2.703 71.567 68.868 -0.007 0.000 0.993 219 T HN -0.070 nan 8.240 nan 0.000 0.454 220 P HA 0.218 nan 4.420 nan 0.000 0.272 220 P C -0.139 177.209 177.300 0.081 0.000 1.223 220 P CA -0.678 62.469 63.100 0.078 0.000 0.784 220 P CB 0.656 32.400 31.700 0.074 0.000 0.923 221 F N 3.113 123.057 119.950 -0.011 0.000 2.569 221 F HA 0.090 4.617 4.527 0.000 0.000 0.395 221 F C 0.189 175.934 175.800 -0.092 0.000 1.028 221 F CA 0.974 58.946 58.000 -0.046 0.000 1.158 221 F CB -0.296 38.677 39.000 -0.045 0.000 1.023 221 F HN 0.267 nan 8.300 nan 0.000 0.547 222 T N 5.594 119.854 114.554 -0.489 0.000 2.900 222 T HA 0.690 5.040 4.350 0.000 0.000 0.295 222 T C -0.480 173.764 174.700 -0.760 0.000 1.044 222 T CA -0.953 60.873 62.100 -0.458 0.000 0.995 222 T CB 1.689 70.308 68.868 -0.415 0.000 1.072 222 T HN 0.451 nan 8.240 nan 0.000 0.473 223 I N 2.179 122.441 120.570 -0.514 0.000 2.377 223 I HA 0.421 4.591 4.170 0.000 0.000 0.293 223 I C -1.122 174.760 176.117 -0.393 0.000 0.987 223 I CA -1.132 59.917 61.300 -0.417 0.000 1.185 223 I CB 1.324 39.260 38.000 -0.107 0.000 1.341 223 I HN 0.607 nan 8.210 nan 0.000 0.455 224 Y N 3.586 123.839 120.300 -0.079 0.000 2.328 224 Y HA 0.492 5.042 4.550 0.000 0.000 0.336 224 Y C -0.221 175.656 175.900 -0.039 0.000 0.960 224 Y CA -1.050 57.020 58.100 -0.050 0.000 1.134 224 Y CB 1.177 39.598 38.460 -0.065 0.000 1.166 224 Y HN 0.437 nan 8.280 nan 0.000 0.464 225 D N 0.841 121.329 120.400 0.147 0.000 2.645 225 D HA 0.513 5.153 4.640 0.000 0.000 0.228 225 D C 0.581 176.914 176.300 0.055 0.000 1.148 225 D CA 0.440 54.483 54.000 0.071 0.000 0.860 225 D CB 2.582 43.411 40.800 0.048 0.000 1.548 225 D HN 0.701 nan 8.370 nan 0.000 0.460 226 G N 2.062 110.872 108.800 0.017 0.000 2.611 226 G HA2 -0.397 3.563 3.960 0.000 0.000 0.301 226 G HA3 -0.397 3.563 3.960 0.000 0.000 0.301 226 G C 1.023 175.930 174.900 0.012 0.000 1.233 226 G CA 1.171 46.273 45.100 0.004 0.000 0.993 226 G HN 0.541 nan 8.290 nan 0.000 0.553 227 E N 0.312 120.518 120.200 0.010 0.000 2.136 227 E HA -0.040 4.310 4.350 0.000 0.000 0.202 227 E C 2.742 179.345 176.600 0.005 0.000 1.019 227 E CA 2.840 59.242 56.400 0.004 0.000 0.819 227 E CB -0.974 28.729 29.700 0.004 0.000 0.739 227 E HN 1.436 nan 8.360 nan 0.000 0.458 228 A N 0.758 123.591 122.820 0.022 0.000 2.178 228 A HA -0.041 4.279 4.320 0.000 0.000 0.218 228 A C 2.160 179.754 177.584 0.018 0.000 1.157 228 A CA 1.418 53.456 52.037 0.002 0.000 0.689 228 A CB -0.482 18.558 19.000 0.066 0.000 0.787 228 A HN 0.324 nan 8.150 nan 0.000 0.465 229 V N -4.786 115.171 119.914 0.070 0.000 3.578 229 V HA 0.527 4.647 4.120 0.000 0.000 0.290 229 V C 1.902 178.094 176.094 0.163 0.000 1.376 229 V CA 0.605 63.001 62.300 0.159 0.000 1.083 229 V CB -0.646 31.221 31.823 0.073 0.000 0.911 229 V HN 0.371 nan 8.190 nan 0.000 0.433 230 A N 2.787 125.640 122.820 0.055 0.000 1.892 230 A HA -0.217 4.103 4.320 0.000 0.000 0.218 230 A C 2.127 179.692 177.584 -0.031 0.000 1.188 230 A CA 2.348 54.388 52.037 0.006 0.000 0.631 230 A CB -0.617 18.369 19.000 -0.023 0.000 0.822 230 A HN 0.685 nan 8.150 nan 0.000 0.447 231 K N -0.867 119.462 120.400 -0.117 0.000 2.633 231 K HA -0.119 4.201 4.320 0.000 0.000 0.193 231 K C 0.384 176.724 176.600 -0.433 0.000 1.033 231 K CA 1.279 57.390 56.287 -0.293 0.000 0.980 231 K CB -0.535 31.710 32.500 -0.424 0.000 0.800 231 K HN 0.650 nan 8.250 nan 0.000 0.493 232 Y N 0.072 120.333 120.300 -0.065 0.000 2.430 232 Y HA 0.266 4.816 4.550 0.000 0.000 0.254 232 Y C 1.174 177.046 175.900 -0.046 0.000 1.088 232 Y CA -0.841 57.226 58.100 -0.054 0.000 1.267 232 Y CB 0.502 38.930 38.460 -0.053 0.000 1.204 232 Y HN -0.141 nan 8.280 nan 0.000 0.515 233 I N 0.000 120.619 120.570 0.082 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.320 61.300 0.034 0.000 1.566 233 I CB 0.000 38.007 38.000 0.012 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494