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 1g0u_1_E DATA FIRST_RESID 7 DATA SEQUENCE NYDGDTVTFS PTGRLFQVEY ALEAIKQGSV TVGLRSNTHA VLVALKRNAD DATA SEQUENCE ELSSXXYQKK IIKCDEHMGL SLAGLAPDAR VLSNYLRQQC NYSSLVFNRK DATA SEQUENCE LAVERAGHLL CDKAQKNTQS AGGRPYGVGL LIIGYDKSGA HLLEFQPSGN DATA SEQUENCE VTELYGTAIG ARSQGAKTYL ERTIXXDGNP DELIKAGVEA ISQSLRDEXS DATA SEQUENCE TVNLSIAIVG KDTPFTIYDG EAVAKYI 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.292 175.510 -0.363 0.000 1.280 7 N CA 0.000 52.842 53.050 -0.347 0.000 0.885 7 N CB 0.000 38.152 38.487 -0.558 0.000 1.341 8 Y N 2.475 122.747 120.300 -0.046 0.000 2.462 8 Y HA 0.263 4.813 4.550 -0.000 0.000 0.293 8 Y C 0.613 176.528 175.900 0.025 0.000 1.195 8 Y CA 0.536 58.644 58.100 0.013 0.000 1.276 8 Y CB 0.289 38.800 38.460 0.086 0.000 1.082 8 Y HN 0.657 nan 8.280 nan 0.000 0.514 9 D N -2.414 118.011 120.400 0.041 0.000 2.623 9 D HA 0.164 4.804 4.640 -0.000 0.000 0.252 9 D C 1.620 177.950 176.300 0.050 0.000 1.294 9 D CA 0.074 54.090 54.000 0.027 0.000 0.824 9 D CB -0.270 40.510 40.800 -0.033 0.000 1.070 9 D HN 0.223 nan 8.370 nan 0.000 0.487 10 G N 0.317 109.140 108.800 0.039 0.000 2.430 10 G HA2 0.098 4.058 3.960 -0.000 0.000 0.216 10 G HA3 0.098 4.058 3.960 -0.000 0.000 0.216 10 G C 0.014 174.926 174.900 0.020 0.000 1.146 10 G CA 0.574 45.691 45.100 0.028 0.000 0.793 10 G HN 0.489 nan 8.290 nan 0.000 0.537 11 D N -3.152 117.254 120.400 0.011 0.000 2.677 11 D HA 0.389 5.029 4.640 -0.000 0.000 0.298 11 D C 0.253 176.528 176.300 -0.042 0.000 1.250 11 D CA -0.478 53.514 54.000 -0.013 0.000 0.888 11 D CB 0.454 41.245 40.800 -0.015 0.000 1.397 11 D HN -0.156 nan 8.370 nan 0.000 0.461 12 T N -1.069 113.442 114.554 -0.071 0.000 3.100 12 T HA 0.024 4.374 4.350 -0.000 0.000 0.253 12 T C 1.388 175.983 174.700 -0.174 0.000 1.118 12 T CA -0.077 61.947 62.100 -0.126 0.000 1.058 12 T CB 0.112 68.909 68.868 -0.118 0.000 0.953 12 T HN 0.207 nan 8.240 nan 0.000 0.515 13 V N 2.245 122.091 119.914 -0.114 0.000 3.630 13 V HA 0.138 4.258 4.120 -0.000 0.000 0.273 13 V C 0.147 176.187 176.094 -0.090 0.000 1.248 13 V CA 0.831 63.066 62.300 -0.109 0.000 1.170 13 V CB -0.743 31.049 31.823 -0.052 0.000 0.899 13 V HN 0.418 nan 8.190 nan 0.000 0.457 14 T N 0.615 115.116 114.554 -0.089 0.000 2.840 14 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 14 T C -0.816 173.889 174.700 0.008 0.000 0.991 14 T CA -0.203 61.906 62.100 0.015 0.000 0.964 14 T CB 1.077 70.010 68.868 0.108 0.000 0.954 14 T HN 0.023 nan 8.240 nan 0.000 0.438 15 F N 2.837 122.797 119.950 0.018 0.000 2.384 15 F HA 0.477 5.004 4.527 -0.000 0.000 0.338 15 F C 1.413 177.172 175.800 -0.068 0.000 1.103 15 F CA -0.526 57.451 58.000 -0.038 0.000 1.157 15 F CB 1.141 40.105 39.000 -0.060 0.000 1.167 15 F HN 0.578 nan 8.300 nan 0.000 0.529 16 S N 2.799 118.569 115.700 0.118 0.000 2.686 16 S HA 0.384 4.854 4.470 -0.000 0.000 0.270 16 S C -2.013 172.410 174.600 -0.295 0.000 1.194 16 S CA -1.047 57.040 58.200 -0.188 0.000 0.990 16 S CB 1.063 64.367 63.200 0.172 0.000 1.029 16 S HN 0.393 nan 8.310 nan 0.000 0.560 17 P HA 0.037 nan 4.420 nan 0.000 0.225 17 P C 0.887 178.103 177.300 -0.141 0.000 1.148 17 P CA 1.005 63.948 63.100 -0.262 0.000 0.779 17 P CB -0.254 31.309 31.700 -0.229 0.000 0.780 18 T N -5.345 109.149 114.554 -0.100 0.000 3.086 18 T HA 0.383 4.733 4.350 -0.000 0.000 0.250 18 T C 1.275 175.913 174.700 -0.103 0.000 1.074 18 T CA 0.200 62.254 62.100 -0.075 0.000 0.988 18 T CB -0.402 68.448 68.868 -0.030 0.000 0.988 18 T HN 0.176 nan 8.240 nan 0.000 0.530 19 G N 1.997 110.725 108.800 -0.121 0.000 2.248 19 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.263 19 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.263 19 G C -0.170 174.746 174.900 0.028 0.000 1.082 19 G CA -0.551 44.456 45.100 -0.154 0.000 0.863 19 G HN 0.661 nan 8.290 nan 0.000 0.495 20 R N -1.183 119.323 120.500 0.010 0.000 2.832 20 R HA 0.785 5.125 4.340 -0.000 0.000 0.271 20 R C -0.036 176.146 176.300 -0.197 0.000 0.996 20 R CA -0.981 55.016 56.100 -0.172 0.000 0.977 20 R CB 1.504 31.474 30.300 -0.550 0.000 1.168 20 R HN 0.146 nan 8.270 nan 0.000 0.482 21 L N 2.826 123.865 121.223 -0.307 0.000 2.313 21 L HA 0.302 4.642 4.340 -0.000 0.000 0.273 21 L C 0.189 176.821 176.870 -0.396 0.000 1.028 21 L CA -0.331 54.322 54.840 -0.311 0.000 0.871 21 L CB 0.683 42.565 42.059 -0.294 0.000 1.242 21 L HN 0.652 nan 8.230 nan 0.000 0.434 22 F N 0.470 120.272 119.950 -0.246 0.000 2.102 22 F HA -0.193 4.334 4.527 0.000 0.000 0.298 22 F C 2.458 177.835 175.800 -0.705 0.000 1.105 22 F CA 1.242 58.938 58.000 -0.506 0.000 1.239 22 F CB -0.056 38.593 39.000 -0.585 0.000 0.991 22 F HN 0.552 nan 8.300 nan 0.000 0.474 23 Q N 0.300 119.922 119.800 -0.296 0.000 2.112 23 Q HA -0.166 4.174 4.340 -0.000 0.000 0.206 23 Q C 2.599 178.534 176.000 -0.108 0.000 0.987 23 Q CA 1.595 57.285 55.803 -0.187 0.000 0.858 23 Q CB -0.999 27.687 28.738 -0.087 0.000 0.905 23 Q HN 0.301 nan 8.270 nan 0.000 0.420 24 V N 1.448 121.283 119.914 -0.131 0.000 2.255 24 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 24 V C 2.208 178.268 176.094 -0.057 0.000 1.051 24 V CA 2.046 64.293 62.300 -0.088 0.000 1.018 24 V CB -0.624 31.128 31.823 -0.120 0.000 0.641 24 V HN 0.412 nan 8.190 nan 0.000 0.445 25 E N -0.707 119.429 120.200 -0.106 0.000 2.085 25 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 25 E C 2.248 178.955 176.600 0.179 0.000 0.994 25 E CA 1.695 58.084 56.400 -0.017 0.000 0.801 25 E CB -0.265 29.380 29.700 -0.092 0.000 0.743 25 E HN 0.642 nan 8.360 nan 0.000 0.453 26 Y N 0.493 120.837 120.300 0.073 0.000 2.200 26 Y HA -0.100 4.450 4.550 0.000 0.000 0.290 26 Y C 2.468 178.390 175.900 0.038 0.000 1.137 26 Y CA 0.459 58.601 58.100 0.070 0.000 1.163 26 Y CB -1.171 37.336 38.460 0.078 0.000 0.988 26 Y HN 0.019 nan 8.280 nan 0.000 0.518 27 A N 0.258 123.190 122.820 0.186 0.000 1.865 27 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 27 A C 2.223 179.854 177.584 0.077 0.000 1.191 27 A CA 1.839 53.939 52.037 0.105 0.000 0.623 27 A CB -1.163 17.875 19.000 0.063 0.000 0.826 27 A HN 0.343 nan 8.150 nan 0.000 0.444 28 L N -0.469 120.787 121.223 0.054 0.000 2.187 28 L HA -0.172 4.168 4.340 -0.000 0.000 0.213 28 L C 2.337 179.236 176.870 0.048 0.000 1.100 28 L CA 2.014 56.870 54.840 0.027 0.000 0.765 28 L CB -0.637 41.423 42.059 0.001 0.000 0.904 28 L HN 0.449 nan 8.230 nan 0.000 0.437 29 E N -0.394 119.853 120.200 0.078 0.000 2.204 29 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 29 E C 2.266 178.896 176.600 0.049 0.000 0.989 29 E CA 0.968 57.408 56.400 0.066 0.000 0.824 29 E CB -0.122 29.626 29.700 0.081 0.000 0.756 29 E HN 0.409 nan 8.360 nan 0.000 0.477 30 A N 0.304 123.157 122.820 0.056 0.000 1.972 30 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 30 A C 2.139 179.749 177.584 0.044 0.000 1.169 30 A CA 1.184 53.249 52.037 0.047 0.000 0.635 30 A CB -0.609 18.424 19.000 0.055 0.000 0.810 30 A HN 0.327 nan 8.150 nan 0.000 0.446 31 I N -0.833 119.765 120.570 0.046 0.000 2.226 31 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 31 I C 2.316 178.456 176.117 0.038 0.000 1.100 31 I CA 1.562 62.889 61.300 0.044 0.000 1.374 31 I CB -0.267 37.755 38.000 0.036 0.000 1.057 31 I HN 0.142 nan 8.210 nan 0.000 0.413 32 K N 0.570 120.990 120.400 0.033 0.000 2.152 32 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 32 K C 1.842 178.457 176.600 0.026 0.000 1.048 32 K CA 0.973 57.278 56.287 0.029 0.000 0.933 32 K CB -0.209 32.308 32.500 0.027 0.000 0.721 32 K HN 0.276 nan 8.250 nan 0.000 0.447 33 Q N 0.292 120.108 119.800 0.025 0.000 2.239 33 Q HA 0.092 4.432 4.340 -0.000 0.000 0.219 33 Q C -0.385 175.629 176.000 0.024 0.000 0.901 33 Q CA -0.177 55.638 55.803 0.021 0.000 0.949 33 Q CB 0.124 28.871 28.738 0.015 0.000 1.038 33 Q HN 0.248 nan 8.270 nan 0.000 0.458 34 G N -0.396 108.422 108.800 0.030 0.000 2.473 34 G HA2 0.313 4.273 3.960 -0.000 0.000 0.321 34 G HA3 0.313 4.273 3.960 -0.000 0.000 0.321 34 G C -1.048 173.873 174.900 0.035 0.000 1.200 34 G CA -0.486 44.635 45.100 0.034 0.000 0.963 34 G HN 0.139 nan 8.290 nan 0.000 0.483 35 S N -1.103 114.620 115.700 0.039 0.000 2.576 35 S HA 0.193 4.663 4.470 -0.000 0.000 0.272 35 S C 0.612 175.237 174.600 0.040 0.000 1.352 35 S CA -0.406 57.818 58.200 0.041 0.000 1.021 35 S CB 1.024 64.255 63.200 0.052 0.000 0.887 35 S HN 0.902 nan 8.310 nan 0.000 0.542 36 V N 3.510 123.446 119.914 0.036 0.000 2.686 36 V HA 0.535 4.655 4.120 -0.000 0.000 0.295 36 V C 0.324 176.437 176.094 0.031 0.000 1.055 36 V CA 0.449 62.767 62.300 0.031 0.000 1.050 36 V CB 1.276 33.113 31.823 0.023 0.000 0.984 36 V HN 0.984 nan 8.190 nan 0.000 0.482 37 T N 4.947 119.520 114.554 0.032 0.000 2.893 37 T HA 0.674 5.024 4.350 -0.000 0.000 0.293 37 T C -1.244 173.473 174.700 0.029 0.000 1.027 37 T CA -0.430 61.689 62.100 0.031 0.000 0.988 37 T CB 1.478 70.372 68.868 0.043 0.000 1.043 37 T HN 0.625 nan 8.240 nan 0.000 0.461 38 V N 2.733 122.658 119.914 0.019 0.000 2.769 38 V HA 0.908 5.028 4.120 -0.000 0.000 0.312 38 V C 0.642 176.753 176.094 0.029 0.000 1.061 38 V CA -0.685 61.627 62.300 0.022 0.000 0.931 38 V CB 1.996 33.819 31.823 -0.001 0.000 1.010 38 V HN 1.092 nan 8.190 nan 0.000 0.433 39 G N 3.229 112.057 108.800 0.046 0.000 2.542 39 G HA2 0.845 4.805 3.960 -0.000 0.000 0.311 39 G HA3 0.845 4.805 3.960 -0.000 0.000 0.311 39 G C -1.347 173.595 174.900 0.070 0.000 1.298 39 G CA -0.623 44.510 45.100 0.056 0.000 0.973 39 G HN 1.141 nan 8.290 nan 0.000 0.487 40 L N -0.251 121.017 121.223 0.074 0.000 2.672 40 L HA 0.903 5.243 4.340 -0.000 0.000 0.256 40 L C -0.980 175.950 176.870 0.099 0.000 0.946 40 L CA -1.385 53.514 54.840 0.097 0.000 0.889 40 L CB 2.221 44.338 42.059 0.097 0.000 1.441 40 L HN 0.847 nan 8.230 nan 0.000 0.418 41 R N 0.992 121.566 120.500 0.124 0.000 2.836 41 R HA 0.911 5.251 4.340 -0.000 0.000 0.269 41 R C -0.907 175.480 176.300 0.145 0.000 1.010 41 R CA 0.004 56.179 56.100 0.125 0.000 0.930 41 R CB 2.040 32.402 30.300 0.102 0.000 1.218 41 R HN 0.949 nan 8.270 nan 0.000 0.473 42 S N -0.143 115.642 115.700 0.142 0.000 2.841 42 S HA 0.332 4.802 4.470 -0.000 0.000 0.274 42 S C 0.083 174.762 174.600 0.133 0.000 1.044 42 S CA -0.917 57.364 58.200 0.136 0.000 0.952 42 S CB 0.769 64.046 63.200 0.128 0.000 1.331 42 S HN 0.699 nan 8.310 nan 0.000 0.610 43 N N 0.896 119.670 118.700 0.123 0.000 2.280 43 N HA 0.141 4.881 4.740 -0.000 0.000 0.192 43 N C 0.756 176.347 175.510 0.136 0.000 1.109 43 N CA 1.073 54.186 53.050 0.104 0.000 0.855 43 N CB 0.423 38.962 38.487 0.086 0.000 0.974 43 N HN 0.848 nan 8.380 nan 0.000 0.482 44 T N -4.158 110.495 114.554 0.165 0.000 2.993 44 T HA 0.225 4.575 4.350 -0.000 0.000 0.260 44 T C 0.150 174.802 174.700 -0.081 0.000 0.939 44 T CA 0.064 62.232 62.100 0.113 0.000 0.886 44 T CB 0.592 69.544 68.868 0.141 0.000 1.209 44 T HN -0.008 nan 8.240 nan 0.000 0.518 45 H N 0.351 119.468 119.070 0.078 0.000 3.008 45 H HA 0.829 5.385 4.556 -0.000 0.000 0.354 45 H C -1.099 174.273 175.328 0.073 0.000 1.252 45 H CA -0.419 55.662 56.048 0.054 0.000 1.117 45 H CB 2.030 31.799 29.762 0.012 0.000 1.857 45 H HN 0.426 nan 8.280 nan 0.000 0.547 46 A N 1.319 124.256 122.820 0.196 0.000 2.398 46 A HA 0.672 4.992 4.320 -0.000 0.000 0.301 46 A C -1.328 176.302 177.584 0.076 0.000 1.041 46 A CA -0.569 51.546 52.037 0.129 0.000 0.711 46 A CB 0.925 20.004 19.000 0.131 0.000 1.240 46 A HN 0.368 nan 8.150 nan 0.000 0.420 47 V N 2.336 122.278 119.914 0.046 0.000 2.815 47 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 47 V C -0.354 175.735 176.094 -0.010 0.000 1.064 47 V CA -0.615 61.677 62.300 -0.013 0.000 0.952 47 V CB 1.839 33.643 31.823 -0.033 0.000 1.020 47 V HN 0.782 nan 8.190 nan 0.000 0.439 48 L N 3.113 124.308 121.223 -0.046 0.000 2.406 48 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 48 L C -1.299 175.542 176.870 -0.048 0.000 0.980 48 L CA -0.604 54.225 54.840 -0.018 0.000 0.831 48 L CB 2.171 44.236 42.059 0.009 0.000 1.253 48 L HN 0.402 nan 8.230 nan 0.000 0.406 49 V N 2.475 122.369 119.914 -0.035 0.000 2.444 49 V HA 0.771 4.891 4.120 -0.000 0.000 0.294 49 V C -0.143 175.939 176.094 -0.019 0.000 1.022 49 V CA -0.502 61.768 62.300 -0.050 0.000 0.850 49 V CB 1.651 33.434 31.823 -0.067 0.000 0.992 49 V HN 0.805 nan 8.190 nan 0.000 0.426 50 A N 4.665 127.480 122.820 -0.009 0.000 2.359 50 A HA 0.819 5.139 4.320 -0.000 0.000 0.303 50 A C -1.082 176.513 177.584 0.018 0.000 1.066 50 A CA -0.635 51.410 52.037 0.014 0.000 0.730 50 A CB 1.452 20.470 19.000 0.031 0.000 1.211 50 A HN 0.895 nan 8.150 nan 0.000 0.439 51 L N 2.642 123.881 121.223 0.025 0.000 2.315 51 L HA 0.341 4.681 4.340 -0.000 0.000 0.283 51 L C 0.256 177.171 176.870 0.074 0.000 1.089 51 L CA 0.410 55.273 54.840 0.039 0.000 0.833 51 L CB 0.028 42.109 42.059 0.036 0.000 1.170 51 L HN 0.665 nan 8.230 nan 0.000 0.442 52 K N 4.720 125.184 120.400 0.106 0.000 2.107 52 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 52 K C -0.408 176.348 176.600 0.259 0.000 1.012 52 K CA -0.660 55.730 56.287 0.171 0.000 0.920 52 K CB 1.052 33.671 32.500 0.197 0.000 1.033 52 K HN 0.570 nan 8.250 nan 0.000 0.478 53 R N 1.562 122.168 120.500 0.177 0.000 2.670 53 R HA 0.192 4.532 4.340 -0.000 0.000 0.289 53 R C -1.163 175.037 176.300 -0.166 0.000 0.965 53 R CA -0.737 55.396 56.100 0.055 0.000 0.899 53 R CB 0.930 31.243 30.300 0.023 0.000 1.173 53 R HN 0.807 nan 8.270 nan 0.000 0.456 54 N N 2.830 121.290 118.700 -0.400 0.000 2.321 54 N HA 0.253 4.993 4.740 -0.000 0.000 0.299 54 N C -0.434 174.915 175.510 -0.268 0.000 1.048 54 N CA -0.535 52.177 53.050 -0.564 0.000 0.836 54 N CB 2.079 39.873 38.487 -1.155 0.000 1.269 54 N HN 0.593 nan 8.380 nan 0.000 0.486 55 A N 1.263 123.969 122.820 -0.190 0.000 1.975 55 A HA 0.102 4.422 4.320 -0.000 0.000 0.215 55 A C 0.314 177.843 177.584 -0.092 0.000 1.170 55 A CA 0.983 52.955 52.037 -0.108 0.000 0.656 55 A CB -0.063 18.892 19.000 -0.074 0.000 0.821 55 A HN 0.804 nan 8.150 nan 0.000 0.449 56 D N -2.819 117.516 120.400 -0.108 0.000 2.812 56 D HA 0.306 4.946 4.640 -0.000 0.000 0.318 56 D C -0.744 175.504 176.300 -0.086 0.000 1.234 56 D CA -0.408 53.548 54.000 -0.073 0.000 0.989 56 D CB 0.835 41.607 40.800 -0.047 0.000 1.442 56 D HN -0.064 nan 8.370 nan 0.000 0.537 57 E N -0.008 120.167 120.200 -0.042 0.000 2.419 57 E HA 0.164 4.514 4.350 -0.000 0.000 0.190 57 E C 0.358 176.961 176.600 0.004 0.000 1.040 57 E CA 0.211 56.602 56.400 -0.014 0.000 0.900 57 E CB 0.119 29.825 29.700 0.009 0.000 1.054 57 E HN 0.069 nan 8.360 nan 0.000 0.462 58 L N -0.856 120.359 121.223 -0.013 0.000 3.086 58 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 58 L C 0.593 177.463 176.870 0.000 0.000 1.184 58 L CA 0.087 54.929 54.840 0.003 0.000 1.002 58 L CB 0.119 42.178 42.059 -0.000 0.000 1.383 58 L HN 0.017 nan 8.230 nan 0.000 0.582 59 S N -1.724 113.959 115.700 -0.029 0.000 2.677 59 S HA 0.741 5.211 4.470 -0.000 0.000 0.290 59 S C 0.450 175.050 174.600 -0.001 0.000 1.124 59 S CA 0.005 58.187 58.200 -0.029 0.000 1.017 59 S CB 1.251 64.412 63.200 -0.065 0.000 1.215 59 S HN 0.180 nan 8.310 nan 0.000 0.524 64 Q N 4.066 123.927 119.800 0.103 0.000 3.130 64 Q HA -0.111 4.229 4.340 -0.000 0.000 0.382 64 Q C -0.023 176.030 176.000 0.088 0.000 1.060 64 Q CA 0.552 56.401 55.803 0.076 0.000 1.211 64 Q CB 0.597 29.362 28.738 0.045 0.000 1.041 64 Q HN 0.635 nan 8.270 nan 0.000 0.440 65 K N 4.100 124.545 120.400 0.076 0.000 2.436 65 K HA -0.001 4.319 4.320 -0.000 0.000 0.282 65 K C -0.085 176.554 176.600 0.065 0.000 1.044 65 K CA 0.106 56.435 56.287 0.071 0.000 1.028 65 K CB 0.749 33.286 32.500 0.062 0.000 0.919 65 K HN 0.406 nan 8.250 nan 0.000 0.474 66 K N 2.891 123.331 120.400 0.067 0.000 2.353 66 K HA 0.207 4.527 4.320 -0.000 0.000 0.195 66 K C 0.200 176.842 176.600 0.069 0.000 1.031 66 K CA 0.123 56.448 56.287 0.064 0.000 1.079 66 K CB 0.282 32.819 32.500 0.062 0.000 0.857 66 K HN 0.613 nan 8.250 nan 0.000 0.535 67 I N 1.824 122.440 120.570 0.078 0.000 2.433 67 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 67 I C -0.488 175.701 176.117 0.120 0.000 1.001 67 I CA -0.885 60.483 61.300 0.113 0.000 1.119 67 I CB 1.566 39.637 38.000 0.119 0.000 1.289 67 I HN -0.201 nan 8.210 nan 0.000 0.438 68 I N 5.644 126.281 120.570 0.110 0.000 2.533 68 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 68 I C -0.326 175.726 176.117 -0.108 0.000 1.056 68 I CA -0.735 60.584 61.300 0.032 0.000 1.057 68 I CB 2.296 40.286 38.000 -0.017 0.000 1.240 68 I HN 0.488 nan 8.210 nan 0.000 0.423 69 K N 4.374 124.685 120.400 -0.148 0.000 2.234 69 K HA 0.357 4.677 4.320 -0.000 0.000 0.282 69 K C -0.108 176.267 176.600 -0.376 0.000 1.039 69 K CA -0.405 55.570 56.287 -0.519 0.000 0.928 69 K CB 1.241 33.657 32.500 -0.141 0.000 1.039 69 K HN 0.807 nan 8.250 nan 0.000 0.470 70 C N 2.653 121.662 119.300 -0.485 0.000 2.935 70 C HA 0.292 4.752 4.460 -0.000 0.000 0.308 70 C C -0.050 174.819 174.990 -0.202 0.000 1.263 70 C CA -0.161 58.686 59.018 -0.285 0.000 1.738 70 C CB -0.432 27.138 27.740 -0.284 0.000 2.237 70 C HN 0.939 nan 8.230 nan 0.000 0.600 71 D N -1.254 119.013 120.400 -0.222 0.000 2.728 71 D HA 0.076 4.716 4.640 -0.000 0.000 0.249 71 D C 0.218 176.509 176.300 -0.015 0.000 1.225 71 D CA -0.302 53.667 54.000 -0.053 0.000 0.748 71 D CB 0.694 41.533 40.800 0.065 0.000 1.326 71 D HN -0.152 nan 8.370 nan 0.000 0.426 72 E N 0.001 120.257 120.200 0.093 0.000 2.273 72 E HA -0.214 4.136 4.350 -0.000 0.000 0.198 72 E C 0.836 177.569 176.600 0.221 0.000 1.002 72 E CA 1.366 57.848 56.400 0.136 0.000 0.828 72 E CB -0.338 29.427 29.700 0.109 0.000 0.747 72 E HN 0.634 nan 8.360 nan 0.000 0.491 73 H N -2.380 116.719 119.070 0.047 0.000 2.592 73 H HA 0.520 5.076 4.556 -0.000 0.000 0.279 73 H C 0.543 175.921 175.328 0.084 0.000 1.089 73 H CA -0.400 55.705 56.048 0.096 0.000 1.150 73 H CB 0.419 30.232 29.762 0.084 0.000 1.575 73 H HN -0.083 nan 8.280 nan 0.000 0.547 74 M N 0.522 119.944 119.600 -0.297 0.000 2.523 74 M HA 0.520 5.000 4.480 -0.000 0.000 0.287 74 M C -1.909 173.991 176.300 -0.667 0.000 1.160 74 M CA -0.292 54.772 55.300 -0.395 0.000 0.902 74 M CB 2.203 34.424 32.600 -0.632 0.000 1.752 74 M HN 0.399 nan 8.290 nan 0.000 0.504 75 G N 3.068 111.540 108.800 -0.547 0.000 2.550 75 G HA2 0.699 4.659 3.960 -0.000 0.000 0.293 75 G HA3 0.699 4.659 3.960 -0.000 0.000 0.293 75 G C -2.207 172.615 174.900 -0.130 0.000 1.402 75 G CA -0.680 43.965 45.100 -0.759 0.000 0.784 75 G HN 1.114 nan 8.290 nan 0.000 0.482 76 L N -1.897 119.296 121.223 -0.051 0.000 2.491 76 L HA 0.969 5.309 4.340 -0.000 0.000 0.254 76 L C -0.679 176.244 176.870 0.088 0.000 1.048 76 L CA -0.931 53.932 54.840 0.039 0.000 0.855 76 L CB 1.768 43.807 42.059 -0.033 0.000 1.466 76 L HN 0.934 nan 8.230 nan 0.000 0.409 77 S N 1.530 117.277 115.700 0.079 0.000 2.500 77 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 77 S C -0.588 174.052 174.600 0.067 0.000 1.092 77 S CA -0.737 57.509 58.200 0.076 0.000 1.030 77 S CB 1.795 65.039 63.200 0.072 0.000 1.031 77 S HN 0.873 nan 8.310 nan 0.000 0.483 78 L N 0.335 121.597 121.223 0.064 0.000 2.322 78 L HA 1.064 5.404 4.340 -0.000 0.000 0.269 78 L C -0.541 176.371 176.870 0.070 0.000 1.012 78 L CA -1.055 53.827 54.840 0.071 0.000 0.815 78 L CB 1.562 43.659 42.059 0.064 0.000 1.295 78 L HN 0.925 nan 8.230 nan 0.000 0.438 79 A N 1.338 124.205 122.820 0.078 0.000 2.414 79 A HA 0.897 5.217 4.320 -0.000 0.000 0.286 79 A C 0.064 177.691 177.584 0.072 0.000 1.073 79 A CA 0.236 52.314 52.037 0.068 0.000 0.727 79 A CB 0.560 19.597 19.000 0.062 0.000 1.215 79 A HN 1.879 nan 8.150 nan 0.000 0.430 80 G N 0.368 109.205 108.800 0.063 0.000 2.295 80 G HA2 0.122 4.082 3.960 -0.000 0.000 0.195 80 G HA3 0.122 4.082 3.960 -0.000 0.000 0.195 80 G C -0.707 174.230 174.900 0.063 0.000 1.269 80 G CA -0.536 44.602 45.100 0.064 0.000 1.170 80 G HN 1.181 nan 8.290 nan 0.000 0.511 81 L N 1.901 123.166 121.223 0.071 0.000 2.638 81 L HA 0.381 4.721 4.340 -0.000 0.000 0.273 81 L C 2.187 179.101 176.870 0.073 0.000 1.147 81 L CA 0.439 55.318 54.840 0.065 0.000 0.941 81 L CB 0.719 42.819 42.059 0.067 0.000 1.251 81 L HN 0.986 nan 8.230 nan 0.000 0.479 82 A N 6.279 129.133 122.820 0.057 0.000 1.865 82 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 82 A C -0.274 177.345 177.584 0.058 0.000 1.191 82 A CA 1.448 53.517 52.037 0.055 0.000 0.623 82 A CB -1.452 17.573 19.000 0.043 0.000 0.826 82 A HN 0.648 nan 8.150 nan 0.000 0.444 83 P HA -0.193 nan 4.420 nan 0.000 0.217 83 P C 0.419 177.764 177.300 0.076 0.000 1.158 83 P CA 1.839 64.969 63.100 0.050 0.000 0.887 83 P CB -0.201 31.520 31.700 0.036 0.000 0.792 84 D N -1.273 119.189 120.400 0.103 0.000 2.178 84 D HA -0.099 4.541 4.640 -0.000 0.000 0.201 84 D C 1.974 178.373 176.300 0.165 0.000 0.980 84 D CA 1.462 55.577 54.000 0.191 0.000 0.842 84 D CB -0.868 40.079 40.800 0.246 0.000 0.948 84 D HN 0.108 nan 8.370 nan 0.000 0.472 85 A N 0.550 123.433 122.820 0.105 0.000 1.929 85 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 85 A C 2.141 179.746 177.584 0.035 0.000 1.176 85 A CA 1.340 53.413 52.037 0.059 0.000 0.628 85 A CB -0.405 18.629 19.000 0.056 0.000 0.816 85 A HN 0.121 nan 8.150 nan 0.000 0.444 86 R N -0.259 120.269 120.500 0.047 0.000 2.070 86 R HA -0.107 4.233 4.340 -0.000 0.000 0.233 86 R C 1.931 178.256 176.300 0.041 0.000 1.137 86 R CA 1.944 58.066 56.100 0.036 0.000 0.945 86 R CB -0.570 29.753 30.300 0.039 0.000 0.845 86 R HN 0.236 nan 8.270 nan 0.000 0.430 87 V N 1.505 121.461 119.914 0.070 0.000 2.282 87 V HA -0.296 3.824 4.120 -0.000 0.000 0.249 87 V C 2.390 178.519 176.094 0.057 0.000 1.057 87 V CA 2.017 64.370 62.300 0.089 0.000 1.032 87 V CB -0.442 31.476 31.823 0.159 0.000 0.645 87 V HN 0.366 nan 8.190 nan 0.000 0.447 88 L N 0.502 121.724 121.223 -0.001 0.000 2.093 88 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 88 L C 2.715 179.545 176.870 -0.066 0.000 1.085 88 L CA 1.665 56.434 54.840 -0.118 0.000 0.755 88 L CB -0.674 41.216 42.059 -0.282 0.000 0.904 88 L HN 0.557 nan 8.230 nan 0.000 0.435 89 S N -0.793 114.876 115.700 -0.052 0.000 2.368 89 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 89 S C 1.820 176.398 174.600 -0.037 0.000 1.029 89 S CA 1.187 59.349 58.200 -0.063 0.000 0.988 89 S CB -0.670 62.495 63.200 -0.058 0.000 0.838 89 S HN 0.418 nan 8.310 nan 0.000 0.462 90 N N 0.692 119.392 118.700 0.000 0.000 2.036 90 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 90 N C 1.730 177.254 175.510 0.025 0.000 1.037 90 N CA 1.942 55.000 53.050 0.012 0.000 0.855 90 N CB -0.441 38.069 38.487 0.037 0.000 1.033 90 N HN 0.620 nan 8.380 nan 0.000 0.423 91 Y N 1.243 121.503 120.300 -0.067 0.000 2.256 91 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 91 Y C 2.250 178.094 175.900 -0.093 0.000 1.155 91 Y CA 0.978 59.034 58.100 -0.074 0.000 1.203 91 Y CB -0.299 38.107 38.460 -0.090 0.000 0.980 91 Y HN 0.080 nan 8.280 nan 0.000 0.530 92 L N 0.708 121.901 121.223 -0.050 0.000 2.056 92 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 92 L C 2.385 179.146 176.870 -0.182 0.000 1.078 92 L CA 1.574 56.324 54.840 -0.150 0.000 0.749 92 L CB -0.767 41.220 42.059 -0.120 0.000 0.901 92 L HN 0.119 nan 8.230 nan 0.000 0.433 93 R N -0.877 119.544 120.500 -0.132 0.000 2.094 93 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 93 R C 2.238 178.474 176.300 -0.106 0.000 1.137 93 R CA 2.104 58.140 56.100 -0.107 0.000 0.943 93 R CB -0.555 29.700 30.300 -0.075 0.000 0.850 93 R HN 0.530 nan 8.270 nan 0.000 0.433 94 Q N 0.126 119.848 119.800 -0.130 0.000 2.077 94 Q HA -0.223 4.117 4.340 -0.000 0.000 0.206 94 Q C 2.258 178.167 176.000 -0.152 0.000 0.989 94 Q CA 1.356 57.084 55.803 -0.125 0.000 0.853 94 Q CB -0.080 28.568 28.738 -0.150 0.000 0.907 94 Q HN 0.329 nan 8.270 nan 0.000 0.418 95 Q N -0.273 119.335 119.800 -0.320 0.000 2.170 95 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 95 Q C 2.159 178.112 176.000 -0.080 0.000 0.976 95 Q CA 0.982 56.616 55.803 -0.281 0.000 0.858 95 Q CB -0.477 27.991 28.738 -0.450 0.000 0.907 95 Q HN 0.454 nan 8.270 nan 0.000 0.433 96 C N 0.551 119.809 119.300 -0.070 0.000 2.457 96 C HA -0.046 4.414 4.460 -0.000 0.000 0.278 96 C C 2.529 177.550 174.990 0.052 0.000 1.309 96 C CA 0.310 59.337 59.018 0.014 0.000 1.735 96 C CB -1.164 26.578 27.740 0.003 0.000 1.992 96 C HN 0.603 nan 8.230 nan 0.000 0.493 97 N N -0.791 117.929 118.700 0.032 0.000 2.058 97 N HA -0.197 4.543 4.740 -0.000 0.000 0.191 97 N C 1.793 177.358 175.510 0.092 0.000 1.037 97 N CA 1.405 54.481 53.050 0.043 0.000 0.848 97 N CB -0.273 38.229 38.487 0.025 0.000 1.021 97 N HN 0.643 nan 8.380 nan 0.000 0.422 98 Y N 1.455 121.741 120.300 -0.024 0.000 2.081 98 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 98 Y C 2.950 178.897 175.900 0.079 0.000 1.163 98 Y CA 2.012 60.117 58.100 0.009 0.000 1.135 98 Y CB -0.694 37.766 38.460 0.001 0.000 0.970 98 Y HN 0.005 nan 8.280 nan 0.000 0.498 99 S N -0.843 115.070 115.700 0.356 0.000 2.368 99 S HA -0.274 4.196 4.470 -0.000 0.000 0.226 99 S C 2.279 176.989 174.600 0.183 0.000 1.044 99 S CA 1.858 60.245 58.200 0.313 0.000 1.062 99 S CB -0.771 62.527 63.200 0.164 0.000 0.931 99 S HN 0.607 nan 8.310 nan 0.000 0.440 100 S N 1.274 117.022 115.700 0.079 0.000 2.351 100 S HA -0.027 4.443 4.470 -0.000 0.000 0.220 100 S C 1.836 176.419 174.600 -0.028 0.000 1.035 100 S CA 1.574 59.785 58.200 0.019 0.000 1.031 100 S CB -0.658 62.541 63.200 -0.001 0.000 0.928 100 S HN 0.456 nan 8.310 nan 0.000 0.433 101 L N 0.995 122.177 121.223 -0.068 0.000 1.971 101 L HA -0.149 4.191 4.340 -0.000 0.000 0.215 101 L C 2.339 179.069 176.870 -0.233 0.000 1.072 101 L CA 1.295 56.052 54.840 -0.138 0.000 0.758 101 L CB -0.848 41.115 42.059 -0.159 0.000 0.889 101 L HN 0.221 nan 8.230 nan 0.000 0.433 102 V N -1.749 117.935 119.914 -0.383 0.000 2.591 102 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 102 V C 1.458 177.132 176.094 -0.700 0.000 1.053 102 V CA 1.535 63.445 62.300 -0.651 0.000 1.068 102 V CB -0.310 30.856 31.823 -1.094 0.000 0.689 102 V HN 0.302 nan 8.190 nan 0.000 0.462 103 F N -1.175 118.696 119.950 -0.132 0.000 2.746 103 F HA 0.361 4.888 4.527 -0.000 0.000 0.320 103 F C 1.160 176.923 175.800 -0.062 0.000 1.097 103 F CA -0.092 57.863 58.000 -0.074 0.000 1.195 103 F CB -0.314 38.663 39.000 -0.040 0.000 1.056 103 F HN 0.089 nan 8.300 nan 0.000 0.562 104 N N 1.880 120.617 118.700 0.060 0.000 2.708 104 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 104 N C 0.120 175.650 175.510 0.033 0.000 1.097 104 N CA 0.152 53.215 53.050 0.021 0.000 0.710 104 N CB -0.268 38.219 38.487 0.000 0.000 1.032 104 N HN 0.350 nan 8.380 nan 0.000 0.551 105 R N 1.172 121.710 120.500 0.062 0.000 2.670 105 R HA 0.305 4.645 4.340 -0.000 0.000 0.289 105 R C -0.915 175.362 176.300 -0.040 0.000 0.965 105 R CA -0.611 55.495 56.100 0.011 0.000 0.899 105 R CB 1.013 31.327 30.300 0.024 0.000 1.173 105 R HN 0.034 nan 8.270 nan 0.000 0.456 106 K N 3.244 123.568 120.400 -0.127 0.000 2.339 106 K HA 0.104 4.424 4.320 -0.000 0.000 0.286 106 K C -0.205 176.339 176.600 -0.094 0.000 1.050 106 K CA -0.548 55.572 56.287 -0.278 0.000 0.956 106 K CB 0.725 32.870 32.500 -0.593 0.000 0.990 106 K HN 0.296 nan 8.250 nan 0.000 0.475 107 L N 3.508 124.766 121.223 0.059 0.000 2.534 107 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 107 L C -0.119 176.837 176.870 0.144 0.000 1.178 107 L CA 0.570 55.468 54.840 0.097 0.000 0.907 107 L CB -0.105 42.008 42.059 0.091 0.000 1.164 107 L HN 0.749 nan 8.230 nan 0.000 0.482 108 A N 4.851 127.675 122.820 0.006 0.000 2.462 108 A HA 0.293 4.613 4.320 -0.000 0.000 0.243 108 A C 1.310 178.805 177.584 -0.148 0.000 1.076 108 A CA 0.040 52.036 52.037 -0.068 0.000 0.773 108 A CB 0.309 19.239 19.000 -0.116 0.000 1.010 108 A HN 0.778 nan 8.150 nan 0.000 0.493 109 V N 1.908 121.668 119.914 -0.257 0.000 2.295 109 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 109 V C 2.471 178.365 176.094 -0.333 0.000 1.049 109 V CA 2.494 64.611 62.300 -0.305 0.000 1.024 109 V CB -1.064 30.535 31.823 -0.372 0.000 0.648 109 V HN 1.121 nan 8.190 nan 0.000 0.447 110 E N 0.362 120.307 120.200 -0.425 0.000 2.097 110 E HA -0.327 4.023 4.350 -0.000 0.000 0.196 110 E C 2.318 178.567 176.600 -0.585 0.000 1.000 110 E CA 1.842 57.962 56.400 -0.467 0.000 0.804 110 E CB -0.124 29.349 29.700 -0.377 0.000 0.740 110 E HN 0.464 nan 8.360 nan 0.000 0.454 111 R N 0.196 120.506 120.500 -0.315 0.000 2.081 111 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 111 R C 2.155 178.380 176.300 -0.126 0.000 1.131 111 R CA 1.547 57.564 56.100 -0.139 0.000 0.960 111 R CB -0.506 29.757 30.300 -0.061 0.000 0.856 111 R HN 0.251 nan 8.270 nan 0.000 0.436 112 A N -0.197 122.528 122.820 -0.158 0.000 1.908 112 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 112 A C 2.372 179.885 177.584 -0.119 0.000 1.181 112 A CA 1.756 53.717 52.037 -0.128 0.000 0.627 112 A CB -1.472 17.434 19.000 -0.158 0.000 0.818 112 A HN 0.557 nan 8.150 nan 0.000 0.445 113 G N -1.011 107.681 108.800 -0.180 0.000 2.459 113 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 113 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 113 G C 1.433 176.317 174.900 -0.027 0.000 1.183 113 G CA 1.196 46.220 45.100 -0.126 0.000 0.776 113 G HN 0.631 nan 8.290 nan 0.000 0.552 114 H N 0.415 119.474 119.070 -0.018 0.000 2.390 114 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 114 H C 2.690 178.020 175.328 0.003 0.000 1.106 114 H CA 1.112 57.156 56.048 -0.007 0.000 1.297 114 H CB -0.494 29.255 29.762 -0.021 0.000 1.375 114 H HN 0.294 nan 8.280 nan 0.000 0.509 115 L N -0.276 121.021 121.223 0.124 0.000 2.072 115 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 115 L C 2.637 179.550 176.870 0.071 0.000 1.079 115 L CA 0.602 55.517 54.840 0.125 0.000 0.752 115 L CB -0.362 41.788 42.059 0.151 0.000 0.906 115 L HN 0.147 nan 8.230 nan 0.000 0.436 116 L N -0.967 120.249 121.223 -0.013 0.000 2.017 116 L HA -0.301 4.039 4.340 -0.000 0.000 0.208 116 L C 2.943 179.803 176.870 -0.017 0.000 1.073 116 L CA 1.308 56.036 54.840 -0.188 0.000 0.745 116 L CB -0.669 41.122 42.059 -0.446 0.000 0.894 116 L HN 0.516 nan 8.230 nan 0.000 0.432 117 C N 0.826 120.199 119.300 0.122 0.000 2.388 117 C HA -0.242 4.218 4.460 -0.000 0.000 0.277 117 C C 2.462 177.499 174.990 0.079 0.000 1.210 117 C CA 1.659 60.779 59.018 0.171 0.000 1.743 117 C CB -0.809 27.019 27.740 0.146 0.000 2.047 117 C HN 0.555 nan 8.230 nan 0.000 0.458 118 D N 0.157 120.581 120.400 0.040 0.000 2.221 118 D HA -0.121 4.519 4.640 -0.000 0.000 0.204 118 D C 2.263 178.538 176.300 -0.041 0.000 0.982 118 D CA 1.053 55.056 54.000 0.006 0.000 0.857 118 D CB -0.482 40.324 40.800 0.010 0.000 0.934 118 D HN 0.645 nan 8.370 nan 0.000 0.475 119 K N 0.395 120.726 120.400 -0.115 0.000 2.031 119 K HA -0.006 4.314 4.320 -0.000 0.000 0.205 119 K C 2.040 178.577 176.600 -0.106 0.000 1.049 119 K CA 0.944 57.091 56.287 -0.234 0.000 0.939 119 K CB -0.010 32.165 32.500 -0.541 0.000 0.717 119 K HN 0.029 nan 8.250 nan 0.000 0.438 120 A N 1.577 124.363 122.820 -0.057 0.000 1.883 120 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 120 A C 2.125 179.781 177.584 0.119 0.000 1.186 120 A CA 1.493 53.584 52.037 0.090 0.000 0.624 120 A CB -0.670 18.460 19.000 0.216 0.000 0.822 120 A HN 0.386 nan 8.150 nan 0.000 0.444 121 Q N 0.377 120.212 119.800 0.058 0.000 2.062 121 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 121 Q C 1.910 177.926 176.000 0.027 0.000 0.996 121 Q CA 2.420 58.241 55.803 0.030 0.000 0.859 121 Q CB -0.329 28.418 28.738 0.015 0.000 0.920 121 Q HN 0.734 nan 8.270 nan 0.000 0.415 122 K N 0.141 120.558 120.400 0.028 0.000 2.218 122 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 122 K C 1.583 178.200 176.600 0.029 0.000 1.046 122 K CA 1.233 57.531 56.287 0.019 0.000 0.933 122 K CB -0.130 32.377 32.500 0.011 0.000 0.728 122 K HN 0.300 nan 8.250 nan 0.000 0.454 123 N N 0.613 119.360 118.700 0.079 0.000 2.370 123 N HA -0.041 4.699 4.740 -0.000 0.000 0.198 123 N C 0.577 176.091 175.510 0.006 0.000 1.156 123 N CA 0.944 54.025 53.050 0.051 0.000 0.839 123 N CB 0.582 39.133 38.487 0.108 0.000 0.989 123 N HN 0.288 nan 8.380 nan 0.000 0.468 124 T N -3.517 111.031 114.554 -0.011 0.000 3.231 124 T HA 0.153 4.503 4.350 -0.000 0.000 0.292 124 T C 0.859 175.496 174.700 -0.104 0.000 1.001 124 T CA -0.357 61.706 62.100 -0.062 0.000 0.920 124 T CB 0.559 69.390 68.868 -0.061 0.000 1.140 124 T HN 0.033 nan 8.240 nan 0.000 0.525 125 Q N 0.059 119.814 119.800 -0.075 0.000 2.126 125 Q HA 0.428 4.768 4.340 -0.000 0.000 0.233 125 Q C -0.515 175.449 176.000 -0.060 0.000 0.788 125 Q CA -0.151 55.603 55.803 -0.083 0.000 0.968 125 Q CB 1.153 29.859 28.738 -0.053 0.000 1.163 125 Q HN 0.337 nan 8.270 nan 0.000 0.471 126 S N 0.538 116.209 115.700 -0.047 0.000 2.482 126 S HA 0.740 5.210 4.470 -0.000 0.000 0.303 126 S C -0.574 174.004 174.600 -0.037 0.000 1.091 126 S CA -0.449 57.730 58.200 -0.035 0.000 1.057 126 S CB 1.672 64.858 63.200 -0.024 0.000 1.031 126 S HN 0.426 nan 8.310 nan 0.000 0.485 127 A N 1.631 124.433 122.820 -0.030 0.000 2.466 127 A HA 0.539 4.859 4.320 -0.000 0.000 0.238 127 A C 1.547 179.115 177.584 -0.026 0.000 1.074 127 A CA 0.554 52.575 52.037 -0.026 0.000 0.774 127 A CB -0.850 18.140 19.000 -0.017 0.000 1.015 127 A HN 1.821 nan 8.150 nan 0.000 0.498 128 G N 0.566 109.350 108.800 -0.026 0.000 2.363 128 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.238 128 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.238 128 G C 1.136 176.013 174.900 -0.038 0.000 1.062 128 G CA 0.812 45.896 45.100 -0.027 0.000 0.629 128 G HN 1.975 nan 8.290 nan 0.000 0.514 129 G N -0.073 108.700 108.800 -0.046 0.000 2.494 129 G HA2 0.731 4.691 3.960 -0.000 0.000 0.270 129 G HA3 0.731 4.691 3.960 -0.000 0.000 0.270 129 G C 0.075 174.931 174.900 -0.074 0.000 1.423 129 G CA 0.268 45.328 45.100 -0.066 0.000 1.055 129 G HN 1.496 nan 8.290 nan 0.000 0.536 130 R N -1.264 119.172 120.500 -0.107 0.000 2.633 130 R HA 0.381 4.721 4.340 -0.000 0.000 0.255 130 R C -3.349 172.864 176.300 -0.146 0.000 1.106 130 R CA -1.232 54.808 56.100 -0.099 0.000 0.959 130 R CB 1.184 31.429 30.300 -0.090 0.000 1.259 130 R HN 0.295 nan 8.270 nan 0.000 0.453 131 P HA 0.032 nan 4.420 nan 0.000 0.271 131 P C -1.024 176.240 177.300 -0.060 0.000 1.244 131 P CA -0.123 62.969 63.100 -0.013 0.000 0.793 131 P CB 0.224 31.938 31.700 0.023 0.000 0.984 132 Y N -0.738 119.584 120.300 0.036 0.000 2.301 132 Y HA 0.460 5.010 4.550 -0.000 0.000 0.328 132 Y C 1.595 177.529 175.900 0.056 0.000 1.242 132 Y CA 0.377 58.516 58.100 0.064 0.000 1.323 132 Y CB 0.340 38.879 38.460 0.132 0.000 1.266 132 Y HN 0.347 nan 8.280 nan 0.000 0.527 133 G N 1.479 110.390 108.800 0.185 0.000 4.766 133 G HA2 0.485 4.445 3.960 -0.000 0.000 0.331 133 G HA3 0.485 4.445 3.960 -0.000 0.000 0.331 133 G C -1.599 173.382 174.900 0.136 0.000 1.473 133 G CA -0.310 44.865 45.100 0.126 0.000 1.076 133 G HN 0.552 nan 8.290 nan 0.000 0.544 134 V N 0.064 120.083 119.914 0.175 0.000 3.108 134 V HA 0.868 4.988 4.120 -0.000 0.000 0.287 134 V C -0.388 175.827 176.094 0.203 0.000 1.436 134 V CA -0.004 62.396 62.300 0.165 0.000 1.001 134 V CB 2.045 33.973 31.823 0.174 0.000 1.141 134 V HN 0.728 nan 8.190 nan 0.000 0.443 135 G N 3.938 112.837 108.800 0.165 0.000 2.473 135 G HA2 0.823 4.783 3.960 -0.000 0.000 0.321 135 G HA3 0.823 4.783 3.960 -0.000 0.000 0.321 135 G C -1.708 173.323 174.900 0.219 0.000 1.200 135 G CA -0.786 44.428 45.100 0.190 0.000 0.963 135 G HN 0.908 nan 8.290 nan 0.000 0.483 136 L N -0.093 121.296 121.223 0.275 0.000 2.434 136 L HA 0.535 4.875 4.340 -0.000 0.000 0.260 136 L C -0.786 176.165 176.870 0.134 0.000 0.983 136 L CA -0.758 54.180 54.840 0.164 0.000 0.820 136 L CB 2.557 44.670 42.059 0.091 0.000 1.361 136 L HN 0.218 nan 8.230 nan 0.000 0.410 137 L N 3.568 124.844 121.223 0.088 0.000 2.319 137 L HA 0.586 4.926 4.340 -0.000 0.000 0.281 137 L C -0.929 175.977 176.870 0.061 0.000 1.005 137 L CA -0.389 54.497 54.840 0.077 0.000 0.828 137 L CB 1.892 43.994 42.059 0.072 0.000 1.227 137 L HN 0.460 nan 8.230 nan 0.000 0.415 138 I N 5.013 125.609 120.570 0.044 0.000 2.362 138 I HA 0.440 4.610 4.170 -0.000 0.000 0.289 138 I C 0.006 176.149 176.117 0.043 0.000 0.994 138 I CA -0.412 60.898 61.300 0.017 0.000 1.158 138 I CB 1.673 39.648 38.000 -0.043 0.000 1.315 138 I HN 0.472 nan 8.210 nan 0.000 0.451 139 I N 2.434 123.055 120.570 0.086 0.000 2.797 139 I HA 1.068 5.238 4.170 -0.000 0.000 0.307 139 I C -0.023 176.159 176.117 0.109 0.000 1.033 139 I CA -0.582 60.789 61.300 0.118 0.000 1.071 139 I CB 2.226 40.317 38.000 0.152 0.000 1.255 139 I HN 0.612 nan 8.210 nan 0.000 0.445 140 G N 2.240 111.116 108.800 0.128 0.000 2.616 140 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 140 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 140 G C -2.620 172.407 174.900 0.212 0.000 1.489 140 G CA -0.579 44.580 45.100 0.099 0.000 0.836 140 G HN 0.713 nan 8.290 nan 0.000 0.527 141 Y N 2.075 122.448 120.300 0.121 0.000 2.341 141 Y HA 0.579 5.129 4.550 -0.000 0.000 0.338 141 Y C -0.309 175.711 175.900 0.201 0.000 0.965 141 Y CA -0.348 57.835 58.100 0.138 0.000 1.108 141 Y CB 1.671 40.168 38.460 0.061 0.000 1.180 141 Y HN 0.890 nan 8.280 nan 0.000 0.458 142 D N 2.076 122.326 120.400 -0.251 0.000 2.989 142 D HA 0.250 4.890 4.640 -0.000 0.000 0.284 142 D C 0.100 176.257 176.300 -0.239 0.000 1.212 142 D CA -0.617 53.332 54.000 -0.085 0.000 1.055 142 D CB 0.651 41.473 40.800 0.037 0.000 1.351 142 D HN 0.347 nan 8.370 nan 0.000 0.611 143 K N -0.756 119.581 120.400 -0.105 0.000 2.442 143 K HA 0.012 4.332 4.320 -0.000 0.000 0.198 143 K C 0.865 177.408 176.600 -0.095 0.000 1.044 143 K CA 1.333 57.569 56.287 -0.085 0.000 0.948 143 K CB -0.168 32.304 32.500 -0.047 0.000 0.762 143 K HN 0.430 nan 8.250 nan 0.000 0.472 144 S N -0.932 114.714 115.700 -0.091 0.000 2.664 144 S HA 0.398 4.868 4.470 -0.000 0.000 0.245 144 S C 0.533 175.061 174.600 -0.120 0.000 1.019 144 S CA -0.202 57.972 58.200 -0.043 0.000 0.996 144 S CB 0.792 64.021 63.200 0.049 0.000 0.878 144 S HN 0.390 nan 8.310 nan 0.000 0.493 145 G N 1.035 109.614 108.800 -0.368 0.000 2.428 145 G HA2 0.329 4.289 3.960 -0.000 0.000 0.202 145 G HA3 0.329 4.289 3.960 -0.000 0.000 0.202 145 G C -0.270 174.296 174.900 -0.557 0.000 1.247 145 G CA -0.488 44.310 45.100 -0.502 0.000 1.020 145 G HN 1.303 nan 8.290 nan 0.000 0.529 146 A N 0.138 122.802 122.820 -0.260 0.000 2.310 146 A HA 0.806 5.126 4.320 -0.000 0.000 0.299 146 A C -0.046 177.329 177.584 -0.348 0.000 1.147 146 A CA -0.085 51.920 52.037 -0.052 0.000 0.818 146 A CB 0.524 19.594 19.000 0.116 0.000 1.096 146 A HN 1.023 nan 8.150 nan 0.000 0.495 147 H N 0.472 119.548 119.070 0.010 0.000 2.961 147 H HA 0.587 5.143 4.556 -0.000 0.000 0.371 147 H C -1.786 173.540 175.328 -0.003 0.000 1.190 147 H CA -0.563 55.468 56.048 -0.028 0.000 1.138 147 H CB 1.908 31.631 29.762 -0.065 0.000 1.816 147 H HN 0.559 nan 8.280 nan 0.000 0.551 148 L N 2.673 123.961 121.223 0.108 0.000 2.436 148 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 148 L C -1.952 174.948 176.870 0.049 0.000 0.974 148 L CA -0.511 54.373 54.840 0.072 0.000 0.826 148 L CB 1.642 43.739 42.059 0.062 0.000 1.291 148 L HN 0.387 nan 8.230 nan 0.000 0.406 149 L N 3.634 124.882 121.223 0.042 0.000 2.388 149 L HA 0.614 4.954 4.340 -0.000 0.000 0.264 149 L C -0.657 176.247 176.870 0.057 0.000 0.998 149 L CA -0.221 54.638 54.840 0.031 0.000 0.817 149 L CB 2.133 44.191 42.059 -0.001 0.000 1.338 149 L HN 0.704 nan 8.230 nan 0.000 0.414 150 E N 2.152 122.393 120.200 0.068 0.000 2.183 150 E HA 0.426 4.776 4.350 -0.000 0.000 0.271 150 E C -1.900 174.785 176.600 0.141 0.000 0.919 150 E CA -0.597 55.858 56.400 0.092 0.000 0.781 150 E CB 1.560 31.296 29.700 0.059 0.000 1.140 150 E HN 0.409 nan 8.360 nan 0.000 0.402 151 F N 3.926 123.870 119.950 -0.010 0.000 2.493 151 F HA 0.388 4.915 4.527 -0.000 0.000 0.329 151 F C -1.156 174.638 175.800 -0.010 0.000 1.126 151 F CA -0.569 57.419 58.000 -0.020 0.000 0.937 151 F CB 1.486 40.463 39.000 -0.038 0.000 1.146 151 F HN 0.307 nan 8.300 nan 0.000 0.442 152 Q N 7.035 126.359 119.800 -0.793 0.000 2.337 152 Q HA 0.312 4.652 4.340 -0.000 0.000 0.266 152 Q C -2.201 173.172 176.000 -1.045 0.000 1.023 152 Q CA -2.137 53.260 55.803 -0.677 0.000 0.829 152 Q CB 1.894 30.446 28.738 -0.310 0.000 1.306 152 Q HN 0.442 nan 8.270 nan 0.000 0.449 153 P HA -0.210 nan 4.420 nan 0.000 0.221 153 P C 1.067 178.243 177.300 -0.207 0.000 1.141 153 P CA 1.584 64.478 63.100 -0.343 0.000 0.794 153 P CB 0.287 31.956 31.700 -0.051 0.000 0.764 154 S N -2.386 113.177 115.700 -0.227 0.000 2.474 154 S HA 0.072 4.542 4.470 -0.000 0.000 0.235 154 S C 1.724 176.255 174.600 -0.115 0.000 0.997 154 S CA 0.898 59.017 58.200 -0.135 0.000 0.949 154 S CB -1.092 62.036 63.200 -0.121 0.000 0.766 154 S HN 0.303 nan 8.310 nan 0.000 0.517 155 G N 0.952 109.639 108.800 -0.188 0.000 2.184 155 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.206 155 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.206 155 G C -0.375 174.494 174.900 -0.052 0.000 0.995 155 G CA -0.346 44.716 45.100 -0.063 0.000 0.651 155 G HN 0.468 nan 8.290 nan 0.000 0.511 156 N N 0.647 119.261 118.700 -0.143 0.000 2.419 156 N HA 0.497 5.237 4.740 -0.000 0.000 0.264 156 N C -0.372 175.111 175.510 -0.044 0.000 1.031 156 N CA 0.100 53.106 53.050 -0.073 0.000 0.951 156 N CB 2.167 40.607 38.487 -0.078 0.000 1.101 156 N HN 0.120 nan 8.380 nan 0.000 0.488 157 V N 2.054 121.996 119.914 0.048 0.000 2.540 157 V HA 0.503 4.623 4.120 -0.000 0.000 0.302 157 V C 0.010 176.133 176.094 0.048 0.000 1.035 157 V CA -0.491 61.862 62.300 0.088 0.000 0.873 157 V CB 2.033 33.939 31.823 0.138 0.000 0.992 157 V HN 0.596 nan 8.190 nan 0.000 0.428 158 T N 3.209 117.786 114.554 0.037 0.000 2.893 158 T HA 0.442 4.792 4.350 -0.000 0.000 0.293 158 T C -0.740 173.967 174.700 0.012 0.000 1.027 158 T CA -0.598 61.515 62.100 0.021 0.000 0.988 158 T CB 2.201 71.081 68.868 0.019 0.000 1.043 158 T HN 0.748 nan 8.240 nan 0.000 0.461 159 E N 2.428 122.625 120.200 -0.006 0.000 2.200 159 E HA 0.602 4.952 4.350 -0.000 0.000 0.283 159 E C -1.051 175.517 176.600 -0.054 0.000 1.015 159 E CA -0.511 55.876 56.400 -0.023 0.000 0.819 159 E CB 0.512 30.197 29.700 -0.025 0.000 1.081 159 E HN 0.450 nan 8.360 nan 0.000 0.397 160 L N 2.989 124.180 121.223 -0.053 0.000 2.277 160 L HA 0.354 4.694 4.340 -0.000 0.000 0.254 160 L C -0.151 176.670 176.870 -0.082 0.000 1.044 160 L CA -0.969 53.841 54.840 -0.049 0.000 0.842 160 L CB 0.798 42.885 42.059 0.045 0.000 1.422 160 L HN 0.624 nan 8.230 nan 0.000 0.422 161 Y N -0.079 120.240 120.300 0.033 0.000 2.476 161 Y HA 0.408 4.958 4.550 -0.000 0.000 0.283 161 Y C 1.184 177.110 175.900 0.042 0.000 1.109 161 Y CA 0.535 58.653 58.100 0.030 0.000 1.246 161 Y CB 0.725 39.200 38.460 0.025 0.000 1.068 161 Y HN 0.629 nan 8.280 nan 0.000 0.552 162 G N -1.849 107.075 108.800 0.207 0.000 2.523 162 G HA2 0.481 4.441 3.960 -0.000 0.000 0.291 162 G HA3 0.481 4.441 3.960 -0.000 0.000 0.291 162 G C -1.189 173.781 174.900 0.117 0.000 1.450 162 G CA 0.062 45.249 45.100 0.145 0.000 0.790 162 G HN -0.066 nan 8.290 nan 0.000 0.496 163 T N -1.996 112.616 114.554 0.097 0.000 2.629 163 T HA 0.740 5.090 4.350 -0.000 0.000 0.269 163 T C -1.522 173.218 174.700 0.066 0.000 2.044 163 T CA 0.838 62.987 62.100 0.081 0.000 0.948 163 T CB 0.601 69.512 68.868 0.072 0.000 2.198 163 T HN 2.596 nan 8.240 nan 0.000 0.432 164 A N 0.448 123.303 122.820 0.057 0.000 2.566 164 A HA 0.872 5.192 4.320 -0.000 0.000 0.290 164 A C -1.678 175.933 177.584 0.045 0.000 1.071 164 A CA -0.327 51.739 52.037 0.047 0.000 0.658 164 A CB 0.907 19.930 19.000 0.039 0.000 1.285 164 A HN 1.681 nan 8.150 nan 0.000 0.427 165 I N -2.607 117.988 120.570 0.042 0.000 3.004 165 I HA 0.915 5.085 4.170 -0.000 0.000 0.305 165 I C 0.184 176.325 176.117 0.039 0.000 1.312 165 I CA -0.323 61.002 61.300 0.041 0.000 0.992 165 I CB 1.898 39.925 38.000 0.046 0.000 1.282 165 I HN 2.308 nan 8.210 nan 0.000 0.449 166 G N 2.012 110.834 108.800 0.036 0.000 2.409 166 G HA2 0.377 4.337 3.960 -0.000 0.000 0.421 166 G HA3 0.377 4.337 3.960 -0.000 0.000 0.421 166 G C -0.451 174.467 174.900 0.030 0.000 1.259 166 G CA -0.328 44.793 45.100 0.035 0.000 1.011 166 G HN 1.693 nan 8.290 nan 0.000 0.497 167 A N -0.064 122.773 122.820 0.029 0.000 2.545 167 A HA 0.557 4.877 4.320 -0.000 0.000 0.253 167 A C 1.514 179.112 177.584 0.024 0.000 1.074 167 A CA 1.690 53.742 52.037 0.025 0.000 0.760 167 A CB -0.579 18.435 19.000 0.023 0.000 1.005 167 A HN 2.027 nan 8.150 nan 0.000 0.506 168 R N 1.076 121.590 120.500 0.024 0.000 3.953 168 R HA -0.253 4.087 4.340 -0.000 0.000 0.340 168 R C 1.506 177.822 176.300 0.026 0.000 1.195 168 R CA 1.064 57.179 56.100 0.024 0.000 0.929 168 R CB -2.775 27.538 30.300 0.021 0.000 1.402 168 R HN 1.099 nan 8.270 nan 0.000 0.540 169 S N 0.297 116.013 115.700 0.028 0.000 2.374 169 S HA -0.352 4.118 4.470 -0.000 0.000 0.227 169 S C 1.758 176.380 174.600 0.036 0.000 1.037 169 S CA 1.456 59.674 58.200 0.031 0.000 1.024 169 S CB -0.205 63.015 63.200 0.033 0.000 0.861 169 S HN 0.441 nan 8.310 nan 0.000 0.456 170 Q N 2.315 122.136 119.800 0.035 0.000 2.344 170 Q HA -0.058 4.282 4.340 -0.000 0.000 0.212 170 Q C 1.842 177.870 176.000 0.047 0.000 0.991 170 Q CA 1.778 57.605 55.803 0.039 0.000 0.897 170 Q CB -1.257 27.501 28.738 0.033 0.000 0.915 170 Q HN 0.683 nan 8.270 nan 0.000 0.438 171 G N -0.448 108.378 108.800 0.045 0.000 2.434 171 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.214 171 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.214 171 G C 1.439 176.387 174.900 0.081 0.000 1.202 171 G CA 0.859 45.992 45.100 0.054 0.000 0.788 171 G HN 0.526 nan 8.290 nan 0.000 0.539 172 A N 0.577 123.434 122.820 0.062 0.000 1.978 172 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 172 A C 2.202 179.867 177.584 0.134 0.000 1.170 172 A CA 2.214 54.297 52.037 0.077 0.000 0.636 172 A CB -0.429 18.578 19.000 0.012 0.000 0.810 172 A HN 0.416 nan 8.150 nan 0.000 0.448 173 K N -0.758 119.699 120.400 0.094 0.000 2.103 173 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 173 K C 1.887 178.545 176.600 0.096 0.000 1.048 173 K CA 1.956 58.298 56.287 0.090 0.000 0.930 173 K CB -0.245 32.294 32.500 0.065 0.000 0.716 173 K HN 0.503 nan 8.250 nan 0.000 0.444 174 T N -0.323 114.288 114.554 0.094 0.000 2.857 174 T HA -0.133 4.217 4.350 -0.000 0.000 0.266 174 T C 1.381 176.131 174.700 0.084 0.000 1.048 174 T CA 1.109 63.253 62.100 0.073 0.000 1.139 174 T CB -0.423 68.481 68.868 0.060 0.000 0.874 174 T HN 0.356 nan 8.240 nan 0.000 0.455 175 Y N 2.231 122.540 120.300 0.014 0.000 2.070 175 Y HA -0.165 4.385 4.550 -0.000 0.000 0.280 175 Y C 2.024 177.930 175.900 0.010 0.000 1.148 175 Y CA 1.332 59.439 58.100 0.012 0.000 1.125 175 Y CB -0.545 37.924 38.460 0.014 0.000 0.975 175 Y HN 0.059 nan 8.280 nan 0.000 0.492 176 L N 0.368 121.775 121.223 0.306 0.000 2.042 176 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 176 L C 2.484 179.371 176.870 0.027 0.000 1.076 176 L CA 1.968 56.916 54.840 0.181 0.000 0.749 176 L CB -0.727 41.446 42.059 0.189 0.000 0.893 176 L HN 0.329 nan 8.230 nan 0.000 0.432 177 E N -0.444 119.775 120.200 0.033 0.000 2.396 177 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 177 E C 2.224 178.793 176.600 -0.051 0.000 1.023 177 E CA 0.629 57.030 56.400 0.001 0.000 0.857 177 E CB 0.226 29.938 29.700 0.020 0.000 0.775 177 E HN 0.200 nan 8.360 nan 0.000 0.525 178 R N -0.367 120.069 120.500 -0.106 0.000 2.194 178 R HA 0.122 4.462 4.340 -0.000 0.000 0.194 178 R C 0.683 176.868 176.300 -0.192 0.000 0.985 178 R CA 0.702 56.716 56.100 -0.144 0.000 1.104 178 R CB -0.182 30.020 30.300 -0.164 0.000 1.092 178 R HN 0.050 nan 8.270 nan 0.000 0.555 179 T N 1.005 115.382 114.554 -0.296 0.000 2.715 179 T HA 0.456 4.806 4.350 -0.000 0.000 0.320 179 T C 0.684 175.301 174.700 -0.138 0.000 1.046 179 T CA 0.154 62.087 62.100 -0.277 0.000 0.983 179 T CB 0.582 69.176 68.868 -0.457 0.000 1.183 179 T HN 0.194 nan 8.240 nan 0.000 0.522 184 G N 2.338 111.207 108.800 0.115 0.000 2.241 184 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 184 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 184 G C 0.251 175.164 174.900 0.020 0.000 0.998 184 G CA 0.271 45.420 45.100 0.082 0.000 0.621 184 G HN 0.639 nan 8.290 nan 0.000 0.519 185 N N 0.905 119.588 118.700 -0.029 0.000 2.623 185 N HA 0.451 5.191 4.740 -0.000 0.000 0.256 185 N C -0.981 174.434 175.510 -0.160 0.000 1.045 185 N CA -1.517 51.488 53.050 -0.075 0.000 0.863 185 N CB 1.820 40.291 38.487 -0.027 0.000 1.182 185 N HN 0.039 nan 8.380 nan 0.000 0.523 186 P HA -0.124 nan 4.420 nan 0.000 0.216 186 P C 0.422 177.670 177.300 -0.087 0.000 1.153 186 P CA 1.090 63.981 63.100 -0.347 0.000 0.848 186 P CB 0.463 31.927 31.700 -0.394 0.000 0.787 187 D N 0.172 120.572 120.400 -0.000 0.000 2.126 187 D HA -0.192 4.448 4.640 -0.000 0.000 0.190 187 D C 2.050 178.427 176.300 0.129 0.000 1.001 187 D CA 1.169 55.248 54.000 0.131 0.000 0.841 187 D CB -0.511 40.324 40.800 0.058 0.000 0.949 187 D HN 0.224 nan 8.370 nan 0.000 0.446 188 E N 0.499 120.729 120.200 0.049 0.000 2.023 188 E HA -0.162 4.188 4.350 -0.000 0.000 0.196 188 E C 2.474 179.104 176.600 0.050 0.000 1.003 188 E CA 0.262 56.692 56.400 0.049 0.000 0.809 188 E CB -0.622 29.093 29.700 0.026 0.000 0.755 188 E HN 0.317 nan 8.360 nan 0.000 0.449 189 L N 0.871 122.106 121.223 0.019 0.000 2.021 189 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 189 L C 2.521 179.394 176.870 0.006 0.000 1.074 189 L CA 1.290 56.141 54.840 0.019 0.000 0.760 189 L CB -0.299 41.760 42.059 0.000 0.000 0.889 189 L HN 0.167 nan 8.230 nan 0.000 0.433 190 I N -0.614 119.940 120.570 -0.026 0.000 2.179 190 I HA -0.357 3.813 4.170 -0.000 0.000 0.242 190 I C 2.582 178.669 176.117 -0.051 0.000 1.088 190 I CA 1.327 62.552 61.300 -0.124 0.000 1.357 190 I CB -0.438 37.332 38.000 -0.384 0.000 1.051 190 I HN 0.272 nan 8.210 nan 0.000 0.409 191 K N 0.878 121.335 120.400 0.095 0.000 2.059 191 K HA -0.268 4.052 4.320 -0.000 0.000 0.212 191 K C 2.231 178.861 176.600 0.051 0.000 1.050 191 K CA 1.969 58.334 56.287 0.131 0.000 0.927 191 K CB -0.300 32.281 32.500 0.135 0.000 0.714 191 K HN 0.358 nan 8.250 nan 0.000 0.447 192 A N 0.816 123.671 122.820 0.058 0.000 1.883 192 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 192 A C 2.409 179.990 177.584 -0.004 0.000 1.186 192 A CA 2.111 54.195 52.037 0.079 0.000 0.624 192 A CB -1.282 17.795 19.000 0.128 0.000 0.822 192 A HN 0.489 nan 8.150 nan 0.000 0.444 193 G N -0.663 108.129 108.800 -0.014 0.000 2.469 193 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.220 193 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.220 193 G C 1.487 176.329 174.900 -0.097 0.000 1.136 193 G CA 1.432 46.503 45.100 -0.049 0.000 0.759 193 G HN 0.357 nan 8.290 nan 0.000 0.562 194 V N 0.394 120.251 119.914 -0.094 0.000 2.283 194 V HA -0.107 4.013 4.120 -0.000 0.000 0.243 194 V C 2.490 178.497 176.094 -0.146 0.000 1.039 194 V CA 2.042 64.287 62.300 -0.092 0.000 1.016 194 V CB -0.534 31.266 31.823 -0.039 0.000 0.650 194 V HN 0.526 nan 8.190 nan 0.000 0.449 195 E N 0.288 120.385 120.200 -0.171 0.000 2.147 195 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 195 E C 2.141 178.376 176.600 -0.609 0.000 1.005 195 E CA 1.678 57.907 56.400 -0.287 0.000 0.810 195 E CB -0.214 29.366 29.700 -0.200 0.000 0.736 195 E HN 0.593 nan 8.360 nan 0.000 0.460 196 A N 0.918 123.320 122.820 -0.697 0.000 1.872 196 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 196 A C 2.221 179.626 177.584 -0.298 0.000 1.187 196 A CA 1.018 52.634 52.037 -0.702 0.000 0.614 196 A CB -0.565 18.220 19.000 -0.359 0.000 0.826 196 A HN 0.436 nan 8.150 nan 0.000 0.442 197 I N 1.059 121.518 120.570 -0.184 0.000 2.657 197 I HA -0.230 3.940 4.170 -0.000 0.000 0.261 197 I C 2.006 178.072 176.117 -0.086 0.000 1.212 197 I CA 1.552 62.794 61.300 -0.098 0.000 1.453 197 I CB 0.049 38.011 38.000 -0.063 0.000 1.092 197 I HN 0.437 nan 8.210 nan 0.000 0.452 198 S N -0.762 114.866 115.700 -0.120 0.000 2.527 198 S HA -0.068 4.402 4.470 -0.000 0.000 0.222 198 S C 1.573 176.138 174.600 -0.058 0.000 0.985 198 S CA 0.135 58.288 58.200 -0.078 0.000 0.921 198 S CB -0.013 63.142 63.200 -0.075 0.000 0.772 198 S HN 0.378 nan 8.310 nan 0.000 0.529 199 Q N 1.132 120.886 119.800 -0.076 0.000 2.365 199 Q HA 0.364 4.704 4.340 -0.000 0.000 0.203 199 Q C 0.564 176.564 176.000 0.000 0.000 0.929 199 Q CA 0.136 55.927 55.803 -0.020 0.000 0.948 199 Q CB 0.087 28.830 28.738 0.008 0.000 1.043 199 Q HN 0.458 nan 8.270 nan 0.000 0.505 200 S N -0.794 114.901 115.700 -0.009 0.000 2.855 200 S HA 0.352 4.822 4.470 -0.000 0.000 0.249 200 S C -0.051 174.553 174.600 0.007 0.000 1.033 200 S CA -0.256 57.947 58.200 0.005 0.000 1.038 200 S CB 0.467 63.671 63.200 0.006 0.000 0.960 200 S HN 0.169 nan 8.310 nan 0.000 0.548 201 L N 0.404 121.629 121.223 0.004 0.000 2.376 201 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 201 L C 1.163 178.040 176.870 0.013 0.000 1.035 201 L CA -0.582 54.264 54.840 0.009 0.000 0.800 201 L CB 1.079 43.141 42.059 0.004 0.000 1.290 201 L HN 0.089 nan 8.230 nan 0.000 0.462 202 R N -1.171 119.339 120.500 0.016 0.000 3.218 202 R HA -0.091 4.249 4.340 -0.000 0.000 0.043 202 R C 1.269 177.580 176.300 0.018 0.000 0.800 202 R CA 0.065 56.174 56.100 0.016 0.000 2.748 202 R CB -0.382 29.927 30.300 0.016 0.000 1.285 202 R HN 0.803 nan 8.270 nan 0.000 0.496 203 D N 0.921 121.334 120.400 0.021 0.000 2.137 203 D HA -0.172 4.468 4.640 -0.000 0.000 0.189 203 D C 0.105 176.420 176.300 0.026 0.000 0.998 203 D CA 2.225 56.240 54.000 0.024 0.000 0.839 203 D CB 0.365 41.184 40.800 0.032 0.000 0.962 203 D HN 0.507 nan 8.370 nan 0.000 0.446 207 T N -1.393 113.126 114.554 -0.059 0.000 2.661 207 T HA 0.512 4.862 4.350 -0.000 0.000 0.305 207 T C -0.204 174.429 174.700 -0.112 0.000 1.441 207 T CA 0.292 62.343 62.100 -0.081 0.000 0.999 207 T CB 0.746 69.554 68.868 -0.100 0.000 1.650 207 T HN 0.864 nan 8.240 nan 0.000 0.489 208 V N 2.841 122.691 119.914 -0.107 0.000 3.458 208 V HA 0.106 4.226 4.120 -0.000 0.000 0.318 208 V C 1.576 177.573 176.094 -0.161 0.000 1.182 208 V CA 1.302 63.543 62.300 -0.098 0.000 1.303 208 V CB -2.368 29.417 31.823 -0.064 0.000 1.073 208 V HN 0.891 nan 8.190 nan 0.000 0.418 209 N N -0.445 117.892 118.700 -0.605 0.000 2.587 209 N HA -0.264 4.476 4.740 -0.000 0.000 0.214 209 N C 0.351 175.792 175.510 -0.114 0.000 0.367 209 N CA 2.139 55.006 53.050 -0.304 0.000 3.628 209 N CB -0.786 37.624 38.487 -0.129 0.000 0.883 209 N HN 0.452 nan 8.380 nan 0.000 0.328 210 L N 0.737 121.900 121.223 -0.099 0.000 2.439 210 L HA 0.373 4.713 4.340 -0.000 0.000 0.269 210 L C 0.336 177.189 176.870 -0.028 0.000 1.179 210 L CA 0.621 55.433 54.840 -0.047 0.000 0.828 210 L CB 1.049 43.086 42.059 -0.036 0.000 1.106 210 L HN 0.235 nan 8.230 nan 0.000 0.467 211 S N 4.459 120.150 115.700 -0.014 0.000 2.614 211 S HA 0.740 5.210 4.470 -0.000 0.000 0.275 211 S C -0.985 173.601 174.600 -0.024 0.000 1.161 211 S CA -0.599 57.601 58.200 -0.000 0.000 0.969 211 S CB 0.479 63.690 63.200 0.018 0.000 1.059 211 S HN 0.431 nan 8.310 nan 0.000 0.482 212 I N 2.996 123.550 120.570 -0.027 0.000 2.730 212 I HA 0.818 4.988 4.170 -0.000 0.000 0.298 212 I C -0.293 175.744 176.117 -0.133 0.000 1.089 212 I CA -0.966 60.288 61.300 -0.077 0.000 1.041 212 I CB 2.230 40.161 38.000 -0.115 0.000 1.235 212 I HN 0.731 nan 8.210 nan 0.000 0.423 213 A N 5.862 128.553 122.820 -0.214 0.000 2.515 213 A HA 0.913 5.233 4.320 -0.000 0.000 0.298 213 A C -1.427 175.927 177.584 -0.384 0.000 1.059 213 A CA -0.511 51.263 52.037 -0.439 0.000 0.698 213 A CB 2.155 20.848 19.000 -0.511 0.000 1.289 213 A HN 0.746 nan 8.150 nan 0.000 0.404 214 I N 0.999 121.269 120.570 -0.500 0.000 3.006 214 I HA 0.809 4.979 4.170 -0.000 0.000 0.306 214 I C -1.839 174.129 176.117 -0.249 0.000 1.250 214 I CA -0.930 60.218 61.300 -0.252 0.000 0.996 214 I CB 2.162 40.101 38.000 -0.101 0.000 1.261 214 I HN 0.802 nan 8.210 nan 0.000 0.442 215 V N 5.195 125.087 119.914 -0.035 0.000 3.077 215 V HA 1.005 5.125 4.120 -0.000 0.000 0.299 215 V C -0.693 175.395 176.094 -0.010 0.000 1.276 215 V CA 0.623 62.935 62.300 0.020 0.000 0.993 215 V CB 1.858 33.770 31.823 0.149 0.000 1.076 215 V HN 1.181 nan 8.190 nan 0.000 0.434 216 G N 3.272 111.940 108.800 -0.220 0.000 2.320 216 G HA2 0.276 4.236 3.960 -0.000 0.000 0.296 216 G HA3 0.276 4.236 3.960 -0.000 0.000 0.296 216 G C -0.115 174.118 174.900 -1.111 0.000 1.306 216 G CA 0.059 44.708 45.100 -0.751 0.000 0.836 216 G HN 0.910 nan 8.290 nan 0.000 0.517 217 K N -0.832 118.640 120.400 -1.547 0.000 2.037 217 K HA -0.215 4.105 4.320 -0.000 0.000 0.229 217 K C 0.325 176.631 176.600 -0.490 0.000 1.040 217 K CA 2.457 58.121 56.287 -1.037 0.000 0.981 217 K CB -0.083 32.124 32.500 -0.488 0.000 0.749 217 K HN 0.438 nan 8.250 nan 0.000 0.451 218 D N -0.061 120.155 120.400 -0.306 0.000 3.010 218 D HA 0.140 4.780 4.640 -0.000 0.000 0.347 218 D C -1.064 175.193 176.300 -0.071 0.000 1.340 218 D CA 0.161 54.084 54.000 -0.128 0.000 0.858 218 D CB 1.212 41.981 40.800 -0.052 0.000 1.111 218 D HN 0.088 nan 8.370 nan 0.000 0.482 219 T N 1.687 116.173 114.554 -0.113 0.000 3.355 219 T HA 0.255 4.605 4.350 -0.000 0.000 0.324 219 T C -2.777 171.908 174.700 -0.024 0.000 0.932 219 T CA -1.043 61.040 62.100 -0.028 0.000 1.032 219 T CB 2.872 71.773 68.868 0.055 0.000 1.027 219 T HN -0.071 nan 8.240 nan 0.000 0.456 220 P HA 0.251 nan 4.420 nan 0.000 0.274 220 P C -0.047 177.296 177.300 0.071 0.000 1.231 220 P CA -0.668 62.472 63.100 0.067 0.000 0.790 220 P CB 0.645 32.386 31.700 0.067 0.000 0.951 221 F N 3.089 123.031 119.950 -0.014 0.000 2.549 221 F HA 0.037 4.564 4.527 -0.000 0.000 0.400 221 F C 0.236 175.977 175.800 -0.099 0.000 1.011 221 F CA 1.136 59.107 58.000 -0.049 0.000 1.148 221 F CB -0.241 38.737 39.000 -0.037 0.000 0.993 221 F HN 0.264 nan 8.300 nan 0.000 0.540 222 T N 5.538 119.769 114.554 -0.539 0.000 2.886 222 T HA 0.581 4.931 4.350 -0.000 0.000 0.292 222 T C -0.410 173.844 174.700 -0.743 0.000 1.012 222 T CA -0.888 60.912 62.100 -0.500 0.000 0.982 222 T CB 1.327 69.901 68.868 -0.490 0.000 1.018 222 T HN 0.462 nan 8.240 nan 0.000 0.451 223 I N 3.493 123.810 120.570 -0.422 0.000 2.312 223 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 223 I C -0.794 175.206 176.117 -0.195 0.000 1.031 223 I CA -0.820 60.309 61.300 -0.285 0.000 1.293 223 I CB 0.400 38.376 38.000 -0.041 0.000 1.403 223 I HN 0.597 nan 8.210 nan 0.000 0.484 224 Y N 4.501 124.753 120.300 -0.081 0.000 2.353 224 Y HA 0.402 4.952 4.550 -0.000 0.000 0.340 224 Y C -0.021 175.855 175.900 -0.039 0.000 0.972 224 Y CA -1.099 56.970 58.100 -0.051 0.000 1.157 224 Y CB 0.606 39.027 38.460 -0.066 0.000 1.157 224 Y HN 0.436 nan 8.280 nan 0.000 0.495 225 D N 1.264 121.756 120.400 0.152 0.000 2.619 225 D HA 0.495 5.135 4.640 -0.000 0.000 0.241 225 D C 0.770 177.100 176.300 0.050 0.000 1.087 225 D CA 0.580 54.624 54.000 0.074 0.000 0.851 225 D CB 2.343 43.178 40.800 0.058 0.000 1.474 225 D HN 0.692 nan 8.370 nan 0.000 0.478 226 G N 3.049 111.857 108.800 0.012 0.000 2.660 226 G HA2 -0.455 3.505 3.960 -0.000 0.000 0.321 226 G HA3 -0.455 3.505 3.960 -0.000 0.000 0.321 226 G C 1.150 176.049 174.900 -0.001 0.000 1.246 226 G CA 1.313 46.407 45.100 -0.011 0.000 1.000 226 G HN 0.553 nan 8.290 nan 0.000 0.550 227 E N 0.192 120.390 120.200 -0.003 0.000 2.164 227 E HA -0.209 4.141 4.350 -0.000 0.000 0.233 227 E C 2.837 179.426 176.600 -0.018 0.000 1.073 227 E CA 3.099 59.493 56.400 -0.010 0.000 0.941 227 E CB -0.840 28.858 29.700 -0.005 0.000 0.820 227 E HN 1.381 nan 8.360 nan 0.000 0.486 228 A N 0.480 123.289 122.820 -0.019 0.000 2.259 228 A HA -0.046 4.274 4.320 -0.000 0.000 0.212 228 A C 2.098 179.661 177.584 -0.035 0.000 1.178 228 A CA 1.302 53.295 52.037 -0.072 0.000 0.734 228 A CB -0.598 18.324 19.000 -0.130 0.000 0.774 228 A HN 0.272 nan 8.150 nan 0.000 0.481 229 V N -4.688 115.252 119.914 0.042 0.000 3.621 229 V HA 0.446 4.566 4.120 -0.000 0.000 0.285 229 V C 1.976 178.165 176.094 0.160 0.000 1.346 229 V CA 0.655 63.055 62.300 0.167 0.000 1.104 229 V CB -0.763 31.113 31.823 0.088 0.000 0.913 229 V HN 0.384 nan 8.190 nan 0.000 0.432 230 A N 2.886 125.726 122.820 0.033 0.000 1.884 230 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 230 A C 2.126 179.677 177.584 -0.055 0.000 1.197 230 A CA 2.652 54.680 52.037 -0.015 0.000 0.637 230 A CB -0.732 18.242 19.000 -0.044 0.000 0.827 230 A HN 0.705 nan 8.150 nan 0.000 0.450 231 K N -0.644 119.660 120.400 -0.160 0.000 2.633 231 K HA -0.120 4.200 4.320 -0.000 0.000 0.193 231 K C 0.357 176.692 176.600 -0.440 0.000 1.033 231 K CA 1.271 57.368 56.287 -0.317 0.000 0.980 231 K CB -0.599 31.643 32.500 -0.430 0.000 0.800 231 K HN 0.663 nan 8.250 nan 0.000 0.493 232 Y N 0.261 120.524 120.300 -0.060 0.000 2.445 232 Y HA 0.354 4.904 4.550 -0.000 0.000 0.247 232 Y C 1.137 177.011 175.900 -0.044 0.000 1.129 232 Y CA -0.762 57.308 58.100 -0.051 0.000 1.251 232 Y CB 0.431 38.861 38.460 -0.050 0.000 1.176 232 Y HN -0.127 nan 8.280 nan 0.000 0.522 233 I N 0.000 120.608 120.570 0.064 0.000 2.984 233 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 233 I CA 0.000 61.317 61.300 0.029 0.000 1.566 233 I CB 0.000 38.005 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494