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 2z08_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFKTILLAYD GSEHARRAAE VAKAEAEAHG ARLIVVHAYE PXXXXXXXXX DATA SEQUENCE XXXXXRRRLE RAEGVLEEAR ALTGVPKEDA LLLEGVPAEA ILQAARAEKA DATA SEQUENCE DLIVMGTRGL GALGSLFLGS QSQRVVAEAP CPVLLVR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.164 55.300 -0.226 0.000 0.988 1 M CB 0.000 32.289 32.600 -0.519 0.000 1.302 2 F N 2.905 122.789 119.950 -0.110 0.000 2.303 2 F HA 0.419 4.945 4.527 -0.000 0.000 0.368 2 F C 0.593 176.357 175.800 -0.060 0.000 1.105 2 F CA -0.654 57.251 58.000 -0.158 0.000 1.153 2 F CB 0.788 39.550 39.000 -0.396 0.000 1.362 2 F HN 0.181 nan 8.300 nan 0.000 0.511 3 K N 0.676 121.166 120.400 0.149 0.000 2.348 3 K HA 0.172 4.492 4.320 0.001 0.000 0.194 3 K C -0.009 176.636 176.600 0.074 0.000 1.052 3 K CA 0.464 56.809 56.287 0.097 0.000 1.004 3 K CB 0.790 33.330 32.500 0.066 0.000 0.873 3 K HN 0.357 nan 8.250 nan 0.000 0.523 4 T N 1.420 116.011 114.554 0.063 0.000 3.011 4 T HA 0.466 4.817 4.350 0.001 0.000 0.303 4 T C -0.767 173.923 174.700 -0.017 0.000 0.997 4 T CA -0.568 61.546 62.100 0.024 0.000 1.007 4 T CB 1.676 70.555 68.868 0.019 0.000 1.017 4 T HN -0.041 nan 8.240 nan 0.000 0.443 5 I N 3.215 123.762 120.570 -0.037 0.000 2.474 5 I HA 0.566 4.737 4.170 0.001 0.000 0.294 5 I C -0.790 175.291 176.117 -0.061 0.000 1.005 5 I CA -1.069 60.175 61.300 -0.093 0.000 1.113 5 I CB 2.176 40.116 38.000 -0.099 0.000 1.289 5 I HN 0.380 nan 8.210 nan 0.000 0.436 6 L N 6.665 127.845 121.223 -0.071 0.000 2.333 6 L HA 0.556 4.896 4.340 0.001 0.000 0.280 6 L C -1.267 175.585 176.870 -0.030 0.000 1.004 6 L CA -0.804 54.014 54.840 -0.037 0.000 0.820 6 L CB 1.727 43.767 42.059 -0.031 0.000 1.247 6 L HN 0.497 nan 8.230 nan 0.000 0.416 7 L N 5.647 126.869 121.223 -0.002 0.000 2.272 7 L HA 0.715 5.056 4.340 0.001 0.000 0.289 7 L C -0.247 176.665 176.870 0.069 0.000 1.032 7 L CA -0.010 54.848 54.840 0.030 0.000 0.810 7 L CB 1.340 43.423 42.059 0.041 0.000 1.205 7 L HN 0.672 nan 8.230 nan 0.000 0.422 8 A N 5.205 128.071 122.820 0.076 0.000 2.252 8 A HA 0.457 4.777 4.320 0.001 0.000 0.309 8 A C -1.439 176.247 177.584 0.171 0.000 1.285 8 A CA -0.281 51.817 52.037 0.102 0.000 0.900 8 A CB -0.084 18.943 19.000 0.046 0.000 1.157 8 A HN 0.726 nan 8.150 nan 0.000 0.536 9 Y N 2.590 122.930 120.300 0.066 0.000 2.376 9 Y HA 0.454 5.004 4.550 0.001 0.000 0.340 9 Y C 0.130 176.083 175.900 0.089 0.000 0.965 9 Y CA -0.806 57.322 58.100 0.047 0.000 1.078 9 Y CB 1.927 40.394 38.460 0.012 0.000 1.193 9 Y HN 0.756 nan 8.280 nan 0.000 0.452 10 D N 2.014 122.221 120.400 -0.321 0.000 2.503 10 D HA 0.190 4.831 4.640 0.001 0.000 0.218 10 D C 1.379 177.445 176.300 -0.390 0.000 1.183 10 D CA 0.438 54.331 54.000 -0.179 0.000 0.827 10 D CB 0.318 41.090 40.800 -0.046 0.000 1.034 10 D HN 0.899 nan 8.370 nan 0.000 0.510 11 G N 0.830 109.106 108.800 -0.874 0.000 2.184 11 G HA2 -0.309 3.651 3.960 0.001 0.000 0.264 11 G HA3 -0.309 3.651 3.960 0.001 0.000 0.264 11 G C 0.487 175.193 174.900 -0.324 0.000 0.975 11 G CA 0.648 45.425 45.100 -0.538 0.000 0.642 11 G HN 0.871 nan 8.290 nan 0.000 0.536 12 S N -0.570 114.943 115.700 -0.313 0.000 2.624 12 S HA 0.555 5.026 4.470 0.001 0.000 0.263 12 S C 1.226 175.761 174.600 -0.109 0.000 1.287 12 S CA 0.310 58.428 58.200 -0.136 0.000 0.990 12 S CB 1.584 64.748 63.200 -0.060 0.000 0.950 12 S HN 0.124 nan 8.310 nan 0.000 0.561 13 E N 0.747 120.923 120.200 -0.040 0.000 2.110 13 E HA -0.155 4.196 4.350 0.001 0.000 0.193 13 E C 1.813 178.355 176.600 -0.095 0.000 0.988 13 E CA 1.543 57.903 56.400 -0.067 0.000 0.804 13 E CB -0.617 29.032 29.700 -0.085 0.000 0.745 13 E HN 0.841 nan 8.360 nan 0.000 0.458 14 H N 0.244 119.269 119.070 -0.075 0.000 2.353 14 H HA -0.048 4.509 4.556 0.002 0.000 0.300 14 H C 1.911 177.195 175.328 -0.073 0.000 1.090 14 H CA 1.723 57.732 56.048 -0.064 0.000 1.327 14 H CB -0.122 29.598 29.762 -0.069 0.000 1.383 14 H HN 0.203 nan 8.280 nan 0.000 0.508 15 A N 0.711 123.522 122.820 -0.015 0.000 1.968 15 A HA -0.121 4.200 4.320 0.001 0.000 0.217 15 A C 2.222 179.804 177.584 -0.003 0.000 1.169 15 A CA 1.143 53.108 52.037 -0.121 0.000 0.638 15 A CB -0.207 18.508 19.000 -0.476 0.000 0.812 15 A HN 0.310 nan 8.150 nan 0.000 0.446 16 R N -0.607 119.890 120.500 -0.004 0.000 2.092 16 R HA -0.050 4.291 4.340 0.001 0.000 0.231 16 R C 2.392 178.746 176.300 0.089 0.000 1.119 16 R CA 1.341 57.526 56.100 0.140 0.000 0.970 16 R CB -0.258 30.085 30.300 0.070 0.000 0.864 16 R HN 0.478 nan 8.270 nan 0.000 0.440 17 R N 0.303 120.820 120.500 0.027 0.000 2.081 17 R HA -0.065 4.275 4.340 0.001 0.000 0.235 17 R C 2.322 178.647 176.300 0.042 0.000 1.131 17 R CA 1.350 57.459 56.100 0.016 0.000 0.960 17 R CB -0.349 29.934 30.300 -0.028 0.000 0.856 17 R HN 0.190 nan 8.270 nan 0.000 0.436 18 A N 1.293 124.149 122.820 0.060 0.000 1.933 18 A HA -0.121 4.199 4.320 0.001 0.000 0.218 18 A C 2.361 179.995 177.584 0.084 0.000 1.175 18 A CA 1.663 53.740 52.037 0.067 0.000 0.628 18 A CB -0.543 18.500 19.000 0.071 0.000 0.814 18 A HN 0.404 nan 8.150 nan 0.000 0.444 19 A N -0.032 122.869 122.820 0.134 0.000 1.902 19 A HA -0.182 4.139 4.320 0.001 0.000 0.217 19 A C 1.907 179.520 177.584 0.049 0.000 1.181 19 A CA 1.642 53.742 52.037 0.105 0.000 0.623 19 A CB -0.532 18.549 19.000 0.136 0.000 0.818 19 A HN 0.646 nan 8.150 nan 0.000 0.443 20 E N -0.402 119.827 120.200 0.049 0.000 2.077 20 E HA -0.126 4.225 4.350 0.001 0.000 0.193 20 E C 1.966 178.583 176.600 0.029 0.000 0.989 20 E CA 1.301 57.719 56.400 0.030 0.000 0.800 20 E CB -0.290 29.425 29.700 0.026 0.000 0.746 20 E HN 0.398 nan 8.360 nan 0.000 0.452 21 V N 1.362 121.295 119.914 0.032 0.000 2.358 21 V HA -0.252 3.869 4.120 0.001 0.000 0.246 21 V C 2.313 178.426 176.094 0.031 0.000 1.047 21 V CA 1.793 64.112 62.300 0.032 0.000 1.035 21 V CB -0.640 31.201 31.823 0.029 0.000 0.658 21 V HN 0.318 nan 8.190 nan 0.000 0.452 22 A N -0.200 122.635 122.820 0.024 0.000 1.902 22 A HA -0.261 4.060 4.320 0.001 0.000 0.217 22 A C 2.347 179.943 177.584 0.021 0.000 1.181 22 A CA 2.159 54.203 52.037 0.012 0.000 0.623 22 A CB -0.478 18.527 19.000 0.007 0.000 0.818 22 A HN 0.523 nan 8.150 nan 0.000 0.443 23 K N -0.292 120.120 120.400 0.020 0.000 2.057 23 K HA -0.086 4.235 4.320 0.001 0.000 0.207 23 K C 2.116 178.735 176.600 0.032 0.000 1.049 23 K CA 1.242 57.540 56.287 0.018 0.000 0.931 23 K CB -0.319 32.186 32.500 0.009 0.000 0.714 23 K HN 0.358 nan 8.250 nan 0.000 0.440 24 A N 1.343 124.185 122.820 0.036 0.000 1.930 24 A HA -0.131 4.189 4.320 0.001 0.000 0.217 24 A C 1.910 179.537 177.584 0.072 0.000 1.175 24 A CA 1.319 53.382 52.037 0.042 0.000 0.627 24 A CB -0.350 18.672 19.000 0.037 0.000 0.815 24 A HN 0.331 nan 8.150 nan 0.000 0.443 25 E N -0.000 120.261 120.200 0.102 0.000 2.072 25 E HA -0.127 4.223 4.350 0.001 0.000 0.191 25 E C 2.384 179.128 176.600 0.241 0.000 0.985 25 E CA 1.221 57.746 56.400 0.209 0.000 0.801 25 E CB -0.526 29.260 29.700 0.144 0.000 0.750 25 E HN 0.557 nan 8.360 nan 0.000 0.452 26 A N 1.213 124.109 122.820 0.127 0.000 1.902 26 A HA -0.234 4.087 4.320 0.001 0.000 0.217 26 A C 2.140 179.786 177.584 0.104 0.000 1.181 26 A CA 1.924 54.029 52.037 0.113 0.000 0.623 26 A CB -0.466 18.568 19.000 0.056 0.000 0.818 26 A HN 0.243 nan 8.150 nan 0.000 0.443 27 E N 0.041 120.283 120.200 0.069 0.000 2.051 27 E HA -0.070 4.281 4.350 0.001 0.000 0.192 27 E C 2.018 178.634 176.600 0.026 0.000 0.991 27 E CA 1.476 57.900 56.400 0.040 0.000 0.799 27 E CB -0.378 29.337 29.700 0.024 0.000 0.748 27 E HN 0.480 nan 8.360 nan 0.000 0.449 28 A N -0.453 122.373 122.820 0.010 0.000 1.972 28 A HA -0.172 4.148 4.320 0.001 0.000 0.219 28 A C 1.523 178.998 177.584 -0.181 0.000 1.169 28 A CA 1.882 53.857 52.037 -0.104 0.000 0.635 28 A CB -0.685 18.209 19.000 -0.178 0.000 0.810 28 A HN 0.445 nan 8.150 nan 0.000 0.446 29 H N -1.933 117.178 119.070 0.070 0.000 2.586 29 H HA 0.376 4.933 4.556 0.003 0.000 0.273 29 H C 1.343 176.706 175.328 0.059 0.000 0.997 29 H CA 0.394 56.489 56.048 0.079 0.000 1.177 29 H CB 0.400 30.255 29.762 0.155 0.000 1.471 29 H HN 0.583 nan 8.280 nan 0.000 0.538 30 G N 0.811 109.687 108.800 0.127 0.000 2.295 30 G HA2 -0.197 3.764 3.960 0.001 0.000 0.287 30 G HA3 -0.197 3.764 3.960 0.001 0.000 0.287 30 G C 0.125 175.083 174.900 0.097 0.000 1.055 30 G CA 0.269 45.420 45.100 0.085 0.000 0.922 30 G HN 0.648 nan 8.290 nan 0.000 0.503 31 A N -0.526 122.365 122.820 0.117 0.000 2.294 31 A HA 0.887 5.207 4.320 0.001 0.000 0.330 31 A C 0.574 178.194 177.584 0.061 0.000 1.133 31 A CA -0.284 51.812 52.037 0.099 0.000 0.836 31 A CB 0.860 19.935 19.000 0.125 0.000 1.190 31 A HN 0.773 nan 8.150 nan 0.000 0.492 32 R N 0.715 121.242 120.500 0.045 0.000 2.308 32 R HA 0.498 4.839 4.340 0.001 0.000 0.305 32 R C -1.505 174.806 176.300 0.017 0.000 1.053 32 R CA -0.464 55.652 56.100 0.027 0.000 0.957 32 R CB 0.605 30.918 30.300 0.022 0.000 1.022 32 R HN 0.588 nan 8.270 nan 0.000 0.461 33 L N 6.039 127.268 121.223 0.010 0.000 2.322 33 L HA 0.494 4.835 4.340 0.001 0.000 0.281 33 L C -1.206 175.661 176.870 -0.006 0.000 1.014 33 L CA -0.538 54.301 54.840 -0.001 0.000 0.815 33 L CB 1.550 43.609 42.059 -0.001 0.000 1.247 33 L HN 0.543 nan 8.230 nan 0.000 0.421 34 I N 5.887 126.452 120.570 -0.009 0.000 2.509 34 I HA 0.487 4.657 4.170 0.001 0.000 0.293 34 I C -0.416 175.698 176.117 -0.006 0.000 1.020 34 I CA -0.744 60.553 61.300 -0.006 0.000 1.088 34 I CB 1.954 39.952 38.000 -0.003 0.000 1.267 34 I HN 0.474 nan 8.210 nan 0.000 0.430 35 V N 4.971 124.882 119.914 -0.006 0.000 2.555 35 V HA 0.889 5.010 4.120 0.001 0.000 0.302 35 V C -0.411 175.703 176.094 0.032 0.000 1.038 35 V CA -0.694 61.606 62.300 0.000 0.000 0.887 35 V CB 1.679 33.468 31.823 -0.057 0.000 0.991 35 V HN 0.559 nan 8.190 nan 0.000 0.434 36 V N 1.731 121.689 119.914 0.074 0.000 2.789 36 V HA 0.827 4.948 4.120 0.001 0.000 0.311 36 V C -0.989 175.223 176.094 0.197 0.000 1.073 36 V CA -0.454 61.907 62.300 0.101 0.000 0.921 36 V CB 1.585 33.441 31.823 0.056 0.000 1.009 36 V HN 1.368 nan 8.190 nan 0.000 0.426 37 H N 3.121 122.241 119.070 0.083 0.000 2.689 37 H HA 0.854 5.411 4.556 0.002 0.000 0.346 37 H C -0.339 175.040 175.328 0.084 0.000 1.037 37 H CA 0.392 56.506 56.048 0.111 0.000 1.234 37 H CB 1.681 31.538 29.762 0.158 0.000 1.572 37 H HN 1.294 nan 8.280 nan 0.000 0.524 38 A N 4.577 127.141 122.820 -0.426 0.000 2.306 38 A HA 0.544 4.865 4.320 0.001 0.000 0.314 38 A C -1.317 175.918 177.584 -0.580 0.000 1.164 38 A CA -0.590 51.190 52.037 -0.428 0.000 0.822 38 A CB 0.026 18.874 19.000 -0.253 0.000 1.130 38 A HN 0.717 nan 8.150 nan 0.000 0.496 39 Y N -1.467 118.640 120.300 -0.323 0.000 2.468 39 Y HA 0.789 5.342 4.550 0.004 0.000 0.342 39 Y C 0.160 175.994 175.900 -0.110 0.000 1.021 39 Y CA -0.589 57.389 58.100 -0.204 0.000 1.079 39 Y CB 0.515 38.909 38.460 -0.110 0.000 1.226 39 Y HN 0.773 nan 8.280 nan 0.000 0.460 40 E N 2.527 122.743 120.200 0.027 0.000 2.283 40 E HA 0.568 4.918 4.350 0.001 0.000 0.267 40 E C -2.641 173.992 176.600 0.056 0.000 1.045 40 E CA -2.441 53.941 56.400 -0.030 0.000 0.884 40 E CB -0.298 29.399 29.700 -0.005 0.000 1.106 40 E HN 0.696 nan 8.360 nan 0.000 0.408 57 R N 0.132 120.602 120.500 -0.050 0.000 2.096 57 R HA -0.053 4.288 4.340 0.001 0.000 0.235 57 R C 2.380 178.650 176.300 -0.051 0.000 1.127 57 R CA 2.319 58.396 56.100 -0.039 0.000 0.968 57 R CB -0.202 30.086 30.300 -0.021 0.000 0.861 57 R HN 0.643 nan 8.270 nan 0.000 0.440 58 R N 0.090 120.550 120.500 -0.067 0.000 2.081 58 R HA -0.040 4.300 4.340 0.001 0.000 0.235 58 R C 1.913 178.104 176.300 -0.181 0.000 1.131 58 R CA 1.495 57.549 56.100 -0.076 0.000 0.960 58 R CB -0.507 29.758 30.300 -0.059 0.000 0.856 58 R HN 0.234 nan 8.270 nan 0.000 0.436 59 L N 0.126 121.174 121.223 -0.293 0.000 2.046 59 L HA -0.149 4.191 4.340 0.001 0.000 0.208 59 L C 2.359 179.136 176.870 -0.155 0.000 1.077 59 L CA 1.763 56.387 54.840 -0.361 0.000 0.747 59 L CB -0.469 41.387 42.059 -0.338 0.000 0.896 59 L HN 0.329 nan 8.230 nan 0.000 0.432 60 E N -0.188 119.954 120.200 -0.096 0.000 2.038 60 E HA -0.293 4.057 4.350 0.001 0.000 0.195 60 E C 2.277 178.867 176.600 -0.017 0.000 1.000 60 E CA 1.488 57.861 56.400 -0.046 0.000 0.803 60 E CB -0.154 29.526 29.700 -0.033 0.000 0.750 60 E HN 0.289 nan 8.360 nan 0.000 0.448 61 R N 0.560 121.056 120.500 -0.007 0.000 2.081 61 R HA -0.141 4.200 4.340 0.001 0.000 0.235 61 R C 2.227 178.569 176.300 0.069 0.000 1.131 61 R CA 1.373 57.490 56.100 0.028 0.000 0.960 61 R CB -0.224 30.098 30.300 0.037 0.000 0.856 61 R HN 0.175 nan 8.270 nan 0.000 0.436 62 A N 1.054 123.932 122.820 0.096 0.000 1.902 62 A HA -0.162 4.159 4.320 0.001 0.000 0.217 62 A C 1.909 179.618 177.584 0.210 0.000 1.181 62 A CA 1.538 53.726 52.037 0.252 0.000 0.623 62 A CB -0.403 18.725 19.000 0.214 0.000 0.818 62 A HN 0.516 nan 8.150 nan 0.000 0.443 63 E N -0.696 119.554 120.200 0.084 0.000 2.106 63 E HA -0.113 4.237 4.350 0.001 0.000 0.192 63 E C 2.150 178.775 176.600 0.041 0.000 0.984 63 E CA 0.687 57.124 56.400 0.061 0.000 0.806 63 E CB -0.342 29.367 29.700 0.015 0.000 0.750 63 E HN 0.623 nan 8.360 nan 0.000 0.458 64 G N 1.113 109.930 108.800 0.028 0.000 2.446 64 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 64 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 64 G C 1.750 176.653 174.900 0.005 0.000 1.168 64 G CA 0.785 45.893 45.100 0.012 0.000 0.771 64 G HN 0.127 nan 8.290 nan 0.000 0.551 65 V N 0.569 120.479 119.914 -0.007 0.000 2.295 65 V HA -0.141 3.980 4.120 0.001 0.000 0.246 65 V C 2.711 178.785 176.094 -0.032 0.000 1.049 65 V CA 1.709 63.975 62.300 -0.056 0.000 1.024 65 V CB -0.418 31.214 31.823 -0.318 0.000 0.648 65 V HN 0.344 nan 8.190 nan 0.000 0.447 66 L N 0.098 121.316 121.223 -0.008 0.000 2.093 66 L HA -0.140 4.201 4.340 0.001 0.000 0.208 66 L C 2.382 179.214 176.870 -0.065 0.000 1.085 66 L CA 1.841 56.680 54.840 -0.001 0.000 0.755 66 L CB -0.710 41.408 42.059 0.098 0.000 0.904 66 L HN 0.378 nan 8.230 nan 0.000 0.435 67 E N -0.654 119.525 120.200 -0.035 0.000 2.118 67 E HA -0.300 4.051 4.350 0.001 0.000 0.195 67 E C 1.981 178.531 176.600 -0.083 0.000 0.992 67 E CA 1.388 57.759 56.400 -0.048 0.000 0.804 67 E CB -0.089 29.597 29.700 -0.023 0.000 0.741 67 E HN 0.655 nan 8.360 nan 0.000 0.458 68 E N 0.711 120.862 120.200 -0.081 0.000 2.106 68 E HA -0.166 4.184 4.350 0.001 0.000 0.192 68 E C 2.033 178.464 176.600 -0.281 0.000 0.984 68 E CA 0.886 57.230 56.400 -0.094 0.000 0.806 68 E CB -0.035 29.676 29.700 0.019 0.000 0.750 68 E HN 0.197 nan 8.360 nan 0.000 0.458 69 A N 1.328 123.805 122.820 -0.571 0.000 1.933 69 A HA -0.173 4.147 4.320 0.001 0.000 0.218 69 A C 2.202 179.555 177.584 -0.384 0.000 1.175 69 A CA 1.473 52.982 52.037 -0.881 0.000 0.628 69 A CB -0.501 17.859 19.000 -1.067 0.000 0.814 69 A HN 0.211 nan 8.150 nan 0.000 0.444 70 R N -0.609 119.750 120.500 -0.234 0.000 2.115 70 R HA -0.015 4.325 4.340 0.001 0.000 0.226 70 R C 2.272 178.508 176.300 -0.106 0.000 1.100 70 R CA 1.150 57.170 56.100 -0.133 0.000 0.980 70 R CB -0.311 29.938 30.300 -0.084 0.000 0.875 70 R HN 0.461 nan 8.270 nan 0.000 0.445 71 A N 0.506 123.261 122.820 -0.107 0.000 1.898 71 A HA -0.121 4.200 4.320 0.001 0.000 0.216 71 A C 1.856 179.400 177.584 -0.066 0.000 1.181 71 A CA 1.026 53.021 52.037 -0.069 0.000 0.620 71 A CB -0.295 18.672 19.000 -0.056 0.000 0.819 71 A HN 0.238 nan 8.150 nan 0.000 0.442 72 L N -0.017 121.150 121.223 -0.094 0.000 2.240 72 L HA -0.035 4.306 4.340 0.001 0.000 0.211 72 L C 2.555 179.391 176.870 -0.057 0.000 1.106 72 L CA 2.228 57.029 54.840 -0.065 0.000 0.793 72 L CB -0.529 41.492 42.059 -0.063 0.000 0.927 72 L HN 0.646 nan 8.230 nan 0.000 0.446 73 T N -5.808 108.699 114.554 -0.079 0.000 2.990 73 T HA 0.321 4.672 4.350 0.001 0.000 0.250 73 T C 1.506 176.183 174.700 -0.038 0.000 1.041 73 T CA 0.393 62.461 62.100 -0.054 0.000 1.010 73 T CB 0.339 69.167 68.868 -0.067 0.000 1.003 73 T HN 0.270 nan 8.240 nan 0.000 0.499 74 G N 1.902 110.676 108.800 -0.042 0.000 2.153 74 G HA2 -0.245 3.715 3.960 0.001 0.000 0.252 74 G HA3 -0.245 3.715 3.960 0.001 0.000 0.252 74 G C 0.234 175.119 174.900 -0.025 0.000 0.994 74 G CA 0.280 45.362 45.100 -0.029 0.000 0.698 74 G HN 1.490 nan 8.290 nan 0.000 0.521 75 V N -1.821 118.074 119.914 -0.032 0.000 2.924 75 V HA 0.699 4.820 4.120 0.001 0.000 0.305 75 V C -0.833 175.250 176.094 -0.019 0.000 1.073 75 V CA -1.580 60.706 62.300 -0.023 0.000 1.098 75 V CB 0.914 32.721 31.823 -0.027 0.000 1.000 75 V HN 0.202 nan 8.190 nan 0.000 0.484 76 P HA 0.272 nan 4.420 nan 0.000 0.274 76 P C 0.272 177.566 177.300 -0.009 0.000 1.246 76 P CA -0.483 62.611 63.100 -0.009 0.000 0.795 76 P CB 0.808 32.505 31.700 -0.004 0.000 1.006 77 K N 0.657 121.053 120.400 -0.007 0.000 2.074 77 K HA -0.191 4.129 4.320 0.001 0.000 0.209 77 K C 1.695 178.295 176.600 0.000 0.000 1.048 77 K CA 1.846 58.130 56.287 -0.004 0.000 0.926 77 K CB -0.206 32.293 32.500 -0.002 0.000 0.713 77 K HN 0.535 nan 8.250 nan 0.000 0.444 78 E N 0.616 120.817 120.200 0.001 0.000 2.472 78 E HA -0.119 4.232 4.350 0.001 0.000 0.200 78 E C 0.425 177.028 176.600 0.004 0.000 1.046 78 E CA 0.567 56.970 56.400 0.004 0.000 0.871 78 E CB 0.118 29.821 29.700 0.004 0.000 0.806 78 E HN 0.270 nan 8.360 nan 0.000 0.533 79 D N -0.093 120.307 120.400 0.001 0.000 2.368 79 D HA 0.142 4.783 4.640 0.001 0.000 0.218 79 D C -0.419 175.879 176.300 -0.003 0.000 1.112 79 D CA 0.123 54.123 54.000 -0.001 0.000 0.834 79 D CB 0.769 41.567 40.800 -0.003 0.000 0.953 79 D HN 0.022 nan 8.370 nan 0.000 0.505 80 A N 1.065 123.885 122.820 0.000 0.000 2.340 80 A HA 0.625 4.946 4.320 0.001 0.000 0.297 80 A C -0.681 176.917 177.584 0.024 0.000 1.195 80 A CA -0.526 51.512 52.037 0.002 0.000 0.769 80 A CB 0.588 19.580 19.000 -0.012 0.000 1.163 80 A HN 0.100 nan 8.150 nan 0.000 0.472 81 L N 2.982 124.228 121.223 0.039 0.000 2.362 81 L HA 0.503 4.844 4.340 0.001 0.000 0.275 81 L C -0.512 176.406 176.870 0.080 0.000 0.998 81 L CA -0.629 54.240 54.840 0.050 0.000 0.820 81 L CB 1.845 43.924 42.059 0.033 0.000 1.270 81 L HN 0.516 nan 8.230 nan 0.000 0.415 82 L N 4.497 125.778 121.223 0.096 0.000 2.292 82 L HA 0.568 4.909 4.340 0.001 0.000 0.284 82 L C -0.458 176.470 176.870 0.097 0.000 1.065 82 L CA -0.317 54.611 54.840 0.147 0.000 0.806 82 L CB 1.494 43.670 42.059 0.195 0.000 1.175 82 L HN 0.544 nan 8.230 nan 0.000 0.431 83 L N 3.061 124.286 121.223 0.004 0.000 2.309 83 L HA 0.613 4.954 4.340 0.001 0.000 0.261 83 L C -0.349 176.268 176.870 -0.421 0.000 1.021 83 L CA -0.810 53.954 54.840 -0.126 0.000 0.823 83 L CB 2.317 44.311 42.059 -0.109 0.000 1.366 83 L HN 0.474 nan 8.230 nan 0.000 0.423 84 E N 0.412 120.333 120.200 -0.465 0.000 2.256 84 E HA 0.708 5.058 4.350 0.001 0.000 0.267 84 E C -0.536 175.827 176.600 -0.395 0.000 0.892 84 E CA 0.030 55.984 56.400 -0.743 0.000 0.775 84 E CB 2.457 31.729 29.700 -0.713 0.000 1.207 84 E HN 0.751 nan 8.360 nan 0.000 0.420 85 G N 1.065 109.648 108.800 -0.362 0.000 2.343 85 G HA2 -0.129 3.832 3.960 0.001 0.000 0.562 85 G HA3 -0.129 3.832 3.960 0.001 0.000 0.562 85 G C -1.024 173.781 174.900 -0.159 0.000 1.269 85 G CA -0.441 44.540 45.100 -0.200 0.000 1.011 85 G HN 0.417 nan 8.290 nan 0.000 0.498 86 V N 2.567 122.417 119.914 -0.107 0.000 2.540 86 V HA 0.156 4.277 4.120 0.001 0.000 0.297 86 V C -0.422 175.618 176.094 -0.090 0.000 1.024 86 V CA 0.492 62.743 62.300 -0.081 0.000 1.105 86 V CB 1.238 33.026 31.823 -0.058 0.000 0.938 86 V HN 0.621 nan 8.190 nan 0.000 0.482 87 P HA -0.244 nan 4.420 nan 0.000 0.215 87 P C 1.575 178.837 177.300 -0.062 0.000 1.163 87 P CA 2.129 65.181 63.100 -0.081 0.000 0.894 87 P CB 0.136 31.800 31.700 -0.059 0.000 0.791 88 A N -0.282 122.507 122.820 -0.051 0.000 1.940 88 A HA -0.238 4.083 4.320 0.001 0.000 0.219 88 A C 2.193 179.752 177.584 -0.042 0.000 1.176 88 A CA 1.632 53.644 52.037 -0.042 0.000 0.631 88 A CB -1.110 17.868 19.000 -0.038 0.000 0.814 88 A HN 0.112 nan 8.150 nan 0.000 0.446 89 E N -0.115 120.056 120.200 -0.047 0.000 2.077 89 E HA -0.135 4.216 4.350 0.001 0.000 0.193 89 E C 2.363 178.933 176.600 -0.051 0.000 0.989 89 E CA 1.223 57.596 56.400 -0.046 0.000 0.800 89 E CB -0.535 29.136 29.700 -0.049 0.000 0.746 89 E HN 0.594 nan 8.360 nan 0.000 0.452 90 A N 1.124 123.904 122.820 -0.068 0.000 1.873 90 A HA -0.157 4.164 4.320 0.001 0.000 0.215 90 A C 2.185 179.738 177.584 -0.051 0.000 1.186 90 A CA 1.121 53.114 52.037 -0.075 0.000 0.616 90 A CB -0.485 18.448 19.000 -0.112 0.000 0.823 90 A HN 0.110 nan 8.150 nan 0.000 0.442 91 I N 0.150 120.695 120.570 -0.042 0.000 2.151 91 I HA -0.261 3.910 4.170 0.001 0.000 0.243 91 I C 2.432 178.534 176.117 -0.024 0.000 1.080 91 I CA 1.189 62.473 61.300 -0.026 0.000 1.339 91 I CB -0.859 37.128 38.000 -0.021 0.000 1.039 91 I HN 0.265 nan 8.210 nan 0.000 0.409 92 L N -0.641 120.566 121.223 -0.027 0.000 2.083 92 L HA -0.247 4.094 4.340 0.001 0.000 0.209 92 L C 2.589 179.446 176.870 -0.020 0.000 1.083 92 L CA 1.360 56.187 54.840 -0.022 0.000 0.752 92 L CB -0.561 41.486 42.059 -0.021 0.000 0.899 92 L HN 0.334 nan 8.230 nan 0.000 0.433 93 Q N -0.007 119.778 119.800 -0.025 0.000 2.050 93 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 93 Q C 2.279 178.268 176.000 -0.018 0.000 0.980 93 Q CA 1.964 57.754 55.803 -0.022 0.000 0.840 93 Q CB -0.127 28.594 28.738 -0.028 0.000 0.898 93 Q HN 0.481 nan 8.270 nan 0.000 0.424 94 A N 0.428 123.236 122.820 -0.019 0.000 1.933 94 A HA -0.099 4.222 4.320 0.001 0.000 0.218 94 A C 2.255 179.833 177.584 -0.011 0.000 1.175 94 A CA 1.628 53.657 52.037 -0.013 0.000 0.628 94 A CB -1.004 17.989 19.000 -0.011 0.000 0.814 94 A HN 0.562 nan 8.150 nan 0.000 0.444 95 A N -0.248 122.564 122.820 -0.013 0.000 1.930 95 A HA -0.134 4.187 4.320 0.001 0.000 0.217 95 A C 2.264 179.842 177.584 -0.009 0.000 1.175 95 A CA 1.421 53.450 52.037 -0.014 0.000 0.627 95 A CB -0.404 18.585 19.000 -0.018 0.000 0.815 95 A HN 0.551 nan 8.150 nan 0.000 0.443 96 R N -0.622 119.873 120.500 -0.008 0.000 2.062 96 R HA -0.012 4.328 4.340 0.001 0.000 0.229 96 R C 2.528 178.826 176.300 -0.003 0.000 1.128 96 R CA 1.117 57.215 56.100 -0.005 0.000 0.960 96 R CB -0.476 29.821 30.300 -0.006 0.000 0.855 96 R HN 0.487 nan 8.270 nan 0.000 0.432 97 A N 1.464 124.281 122.820 -0.005 0.000 1.940 97 A HA -0.161 4.160 4.320 0.001 0.000 0.219 97 A C 1.675 179.259 177.584 -0.000 0.000 1.176 97 A CA 1.368 53.403 52.037 -0.003 0.000 0.631 97 A CB -0.156 18.842 19.000 -0.004 0.000 0.814 97 A HN 0.214 nan 8.150 nan 0.000 0.446 98 E N -0.343 119.857 120.200 -0.001 0.000 2.479 98 E HA 0.010 4.361 4.350 0.001 0.000 0.193 98 E C -0.446 176.156 176.600 0.004 0.000 1.049 98 E CA -0.005 56.396 56.400 0.001 0.000 0.870 98 E CB 0.142 29.842 29.700 -0.001 0.000 0.944 98 E HN 0.376 nan 8.360 nan 0.000 0.492 99 K N -0.052 120.350 120.400 0.004 0.000 3.148 99 K HA -0.184 4.137 4.320 0.001 0.000 0.267 99 K C -0.078 176.527 176.600 0.009 0.000 0.996 99 K CA 0.768 57.060 56.287 0.008 0.000 0.737 99 K CB -2.696 29.811 32.500 0.012 0.000 1.308 99 K HN 0.232 nan 8.250 nan 0.000 0.470 100 A N 0.797 123.616 122.820 -0.001 0.000 2.483 100 A HA 0.142 4.463 4.320 0.001 0.000 0.238 100 A C 1.060 178.643 177.584 -0.001 0.000 1.070 100 A CA 0.194 52.224 52.037 -0.011 0.000 0.770 100 A CB 0.265 19.246 19.000 -0.031 0.000 1.008 100 A HN 0.286 nan 8.150 nan 0.000 0.497 101 D N -0.274 120.127 120.400 0.002 0.000 2.389 101 D HA 0.232 4.872 4.640 0.001 0.000 0.206 101 D C -0.414 175.854 176.300 -0.053 0.000 1.055 101 D CA 0.560 54.602 54.000 0.069 0.000 0.856 101 D CB 0.550 41.478 40.800 0.214 0.000 0.957 101 D HN 0.317 nan 8.370 nan 0.000 0.509 102 L N 0.825 121.903 121.223 -0.242 0.000 2.513 102 L HA 0.342 4.683 4.340 0.001 0.000 0.261 102 L C -2.057 174.664 176.870 -0.248 0.000 0.945 102 L CA -0.631 53.943 54.840 -0.444 0.000 0.848 102 L CB 2.408 43.849 42.059 -1.030 0.000 1.334 102 L HN -0.325 nan 8.230 nan 0.000 0.407 103 I N 5.068 125.529 120.570 -0.181 0.000 2.404 103 I HA 0.528 4.699 4.170 0.001 0.000 0.293 103 I C -0.476 175.576 176.117 -0.109 0.000 0.992 103 I CA -0.652 60.581 61.300 -0.111 0.000 1.149 103 I CB 1.777 39.736 38.000 -0.067 0.000 1.315 103 I HN 0.304 nan 8.210 nan 0.000 0.446 104 V N 7.717 127.585 119.914 -0.077 0.000 2.459 104 V HA 0.662 4.783 4.120 0.001 0.000 0.295 104 V C 0.126 176.213 176.094 -0.012 0.000 1.029 104 V CA -0.544 61.726 62.300 -0.051 0.000 0.874 104 V CB 1.721 33.518 31.823 -0.043 0.000 0.985 104 V HN 0.827 nan 8.190 nan 0.000 0.438 105 M N 3.158 122.752 119.600 -0.008 0.000 2.773 105 M HA 0.808 5.288 4.480 0.001 0.000 0.270 105 M C -0.073 176.228 176.300 0.001 0.000 1.238 105 M CA -0.621 54.680 55.300 0.002 0.000 0.832 105 M CB 1.942 34.532 32.600 -0.016 0.000 1.672 105 M HN 0.601 nan 8.290 nan 0.000 0.480 106 G N 0.307 109.107 108.800 -0.000 0.000 2.572 106 G HA2 0.411 4.372 3.960 0.001 0.000 0.261 106 G HA3 0.411 4.372 3.960 0.001 0.000 0.261 106 G C 0.801 175.663 174.900 -0.063 0.000 1.197 106 G CA 0.079 45.190 45.100 0.018 0.000 0.870 106 G HN 0.966 nan 8.290 nan 0.000 0.548 107 T N -1.316 113.202 114.554 -0.061 0.000 2.821 107 T HA 0.069 4.420 4.350 0.001 0.000 0.267 107 T C 1.186 175.703 174.700 -0.306 0.000 1.046 107 T CA 0.716 62.721 62.100 -0.157 0.000 1.139 107 T CB 0.028 68.841 68.868 -0.092 0.000 0.871 107 T HN 0.490 nan 8.240 nan 0.000 0.454 108 R N -0.751 119.403 120.500 -0.576 0.000 2.987 108 R HA 0.729 5.070 4.340 0.001 0.000 0.248 108 R C 0.036 176.044 176.300 -0.487 0.000 1.264 108 R CA -0.695 55.067 56.100 -0.563 0.000 1.026 108 R CB 1.722 31.663 30.300 -0.599 0.000 1.286 108 R HN 0.325 nan 8.270 nan 0.000 0.483 109 G N -0.654 107.976 108.800 -0.284 0.000 2.871 109 G HA2 0.258 4.218 3.960 0.001 0.000 0.282 109 G HA3 0.258 4.218 3.960 0.001 0.000 0.282 109 G C 0.197 175.053 174.900 -0.073 0.000 1.212 109 G CA -0.727 44.291 45.100 -0.137 0.000 0.812 109 G HN 0.355 nan 8.290 nan 0.000 0.547 110 L N 0.713 121.904 121.223 -0.053 0.000 2.191 110 L HA 0.065 4.406 4.340 0.001 0.000 0.212 110 L C 2.531 179.384 176.870 -0.028 0.000 1.103 110 L CA 1.337 56.159 54.840 -0.030 0.000 0.769 110 L CB -0.247 41.799 42.059 -0.021 0.000 0.908 110 L HN 0.576 nan 8.230 nan 0.000 0.438 111 G N -0.331 108.444 108.800 -0.042 0.000 3.181 111 G HA2 0.313 4.274 3.960 0.001 0.000 0.219 111 G HA3 0.313 4.274 3.960 0.001 0.000 0.219 111 G C 0.588 175.463 174.900 -0.043 0.000 1.182 111 G CA 0.199 45.277 45.100 -0.036 0.000 0.791 111 G HN 0.306 nan 8.290 nan 0.000 0.537 112 A N 0.066 122.856 122.820 -0.051 0.000 2.450 112 A HA 0.623 4.943 4.320 0.001 0.000 0.255 112 A C 0.853 178.422 177.584 -0.026 0.000 1.096 112 A CA -0.137 51.867 52.037 -0.054 0.000 0.778 112 A CB 0.486 19.445 19.000 -0.070 0.000 1.031 112 A HN 0.287 nan 8.150 nan 0.000 0.494 113 L N 2.126 123.334 121.223 -0.024 0.000 2.920 113 L HA 0.305 4.646 4.340 0.001 0.000 0.257 113 L C 1.539 178.407 176.870 -0.003 0.000 1.150 113 L CA 0.540 55.375 54.840 -0.009 0.000 0.959 113 L CB 0.291 42.345 42.059 -0.008 0.000 1.321 113 L HN 1.122 nan 8.230 nan 0.000 0.555 114 G N 0.335 109.129 108.800 -0.009 0.000 2.143 114 G HA2 -0.299 3.662 3.960 0.001 0.000 0.249 114 G HA3 -0.299 3.662 3.960 0.001 0.000 0.249 114 G C 0.794 175.699 174.900 0.008 0.000 0.981 114 G CA 0.678 45.779 45.100 0.002 0.000 0.665 114 G HN 0.374 nan 8.290 nan 0.000 0.528 115 S N -0.860 114.842 115.700 0.003 0.000 2.497 115 S HA 0.410 4.881 4.470 0.001 0.000 0.221 115 S C 1.082 175.700 174.600 0.029 0.000 1.037 115 S CA 0.002 58.212 58.200 0.016 0.000 0.920 115 S CB 0.493 63.699 63.200 0.009 0.000 0.800 115 S HN 0.435 nan 8.310 nan 0.000 0.505 116 L N 2.115 123.344 121.223 0.010 0.000 2.399 116 L HA 0.342 4.682 4.340 0.001 0.000 0.266 116 L C 1.285 178.174 176.870 0.032 0.000 1.114 116 L CA -0.628 54.224 54.840 0.021 0.000 0.804 116 L CB 0.564 42.588 42.059 -0.058 0.000 1.146 116 L HN 0.326 nan 8.230 nan 0.000 0.451 117 F N 1.787 121.726 119.950 -0.019 0.000 2.502 117 F HA 0.306 4.831 4.527 -0.004 0.000 0.298 117 F C -0.166 175.620 175.800 -0.023 0.000 1.111 117 F CA 0.112 58.103 58.000 -0.016 0.000 1.445 117 F CB 0.173 39.166 39.000 -0.011 0.000 1.081 117 F HN 0.242 nan 8.300 nan 0.000 0.558 118 L N 0.249 121.017 121.223 -0.757 0.000 2.700 118 L HA 0.563 4.903 4.340 0.001 0.000 0.255 118 L C 0.028 176.615 176.870 -0.472 0.000 0.933 118 L CA -0.589 53.827 54.840 -0.705 0.000 0.920 118 L CB 1.073 42.416 42.059 -1.194 0.000 1.472 118 L HN 0.137 nan 8.230 nan 0.000 0.426 119 G N 1.056 109.668 108.800 -0.313 0.000 2.630 119 G HA2 0.327 4.288 3.960 0.001 0.000 0.236 119 G HA3 0.327 4.288 3.960 0.001 0.000 0.236 119 G C 0.892 175.685 174.900 -0.179 0.000 1.248 119 G CA 0.229 45.198 45.100 -0.217 0.000 0.844 119 G HN 1.157 nan 8.290 nan 0.000 0.588 120 S N -0.153 115.476 115.700 -0.118 0.000 2.406 120 S HA -0.128 4.342 4.470 0.001 0.000 0.228 120 S C 1.893 176.448 174.600 -0.074 0.000 1.020 120 S CA 1.291 59.443 58.200 -0.081 0.000 0.965 120 S CB -0.133 63.037 63.200 -0.051 0.000 0.798 120 S HN 0.574 nan 8.310 nan 0.000 0.488 121 Q N 1.556 121.309 119.800 -0.078 0.000 2.083 121 Q HA 0.111 4.452 4.340 0.001 0.000 0.198 121 Q C 2.492 178.449 176.000 -0.071 0.000 0.969 121 Q CA 1.438 57.202 55.803 -0.065 0.000 0.838 121 Q CB -0.935 27.768 28.738 -0.058 0.000 0.900 121 Q HN 0.609 nan 8.270 nan 0.000 0.436 122 S N 1.457 117.097 115.700 -0.099 0.000 2.382 122 S HA -0.150 4.321 4.470 0.001 0.000 0.228 122 S C 1.958 176.501 174.600 -0.095 0.000 1.027 122 S CA 0.983 59.122 58.200 -0.102 0.000 0.991 122 S CB -0.078 63.037 63.200 -0.140 0.000 0.823 122 S HN 0.391 nan 8.310 nan 0.000 0.469 123 Q N 0.662 120.393 119.800 -0.116 0.000 2.050 123 Q HA -0.074 4.267 4.340 0.001 0.000 0.202 123 Q C 2.440 178.430 176.000 -0.017 0.000 0.980 123 Q CA 1.145 56.912 55.803 -0.061 0.000 0.840 123 Q CB -0.183 28.528 28.738 -0.045 0.000 0.898 123 Q HN 0.459 nan 8.270 nan 0.000 0.424 124 R N -0.143 120.341 120.500 -0.027 0.000 2.081 124 R HA -0.120 4.221 4.340 0.001 0.000 0.235 124 R C 2.318 178.608 176.300 -0.016 0.000 1.131 124 R CA 1.359 57.449 56.100 -0.016 0.000 0.960 124 R CB -0.341 29.945 30.300 -0.023 0.000 0.856 124 R HN 0.105 nan 8.270 nan 0.000 0.436 125 V N 0.376 120.275 119.914 -0.025 0.000 2.358 125 V HA -0.180 3.941 4.120 0.001 0.000 0.246 125 V C 2.291 178.378 176.094 -0.012 0.000 1.047 125 V CA 1.406 63.693 62.300 -0.021 0.000 1.035 125 V CB -0.208 31.597 31.823 -0.029 0.000 0.658 125 V HN 0.124 nan 8.190 nan 0.000 0.452 126 V N 0.444 120.352 119.914 -0.009 0.000 2.407 126 V HA -0.239 3.882 4.120 0.001 0.000 0.248 126 V C 2.663 178.768 176.094 0.018 0.000 1.055 126 V CA 1.958 64.262 62.300 0.007 0.000 1.049 126 V CB -1.004 30.831 31.823 0.019 0.000 0.662 126 V HN 0.563 nan 8.190 nan 0.000 0.455 127 A N -0.539 122.293 122.820 0.019 0.000 2.015 127 A HA -0.107 4.213 4.320 0.001 0.000 0.219 127 A C 1.815 179.406 177.584 0.012 0.000 1.163 127 A CA 1.410 53.461 52.037 0.022 0.000 0.646 127 A CB -0.114 18.901 19.000 0.024 0.000 0.806 127 A HN 0.564 nan 8.150 nan 0.000 0.448 128 E N -0.750 119.453 120.200 0.005 0.000 2.714 128 E HA 0.344 4.694 4.350 0.001 0.000 0.219 128 E C 0.206 176.806 176.600 0.000 0.000 0.979 128 E CA 0.295 56.696 56.400 0.002 0.000 1.092 128 E CB -0.150 29.548 29.700 -0.003 0.000 1.049 128 E HN 0.463 nan 8.360 nan 0.000 0.487 129 A N 3.480 126.300 122.820 0.001 0.000 2.511 129 A HA 0.214 4.535 4.320 0.001 0.000 0.242 129 A C -1.085 176.500 177.584 0.002 0.000 1.069 129 A CA -0.617 51.418 52.037 -0.002 0.000 0.763 129 A CB 0.035 19.032 19.000 -0.005 0.000 1.001 129 A HN -0.063 nan 8.150 nan 0.000 0.498 130 P HA 0.166 nan 4.420 nan 0.000 0.257 130 P C -0.245 177.062 177.300 0.013 0.000 1.325 130 P CA 0.388 63.492 63.100 0.006 0.000 0.850 130 P CB -0.791 30.911 31.700 0.003 0.000 1.324 131 C N -4.425 114.882 119.300 0.012 0.000 3.249 131 C HA 0.596 5.057 4.460 0.001 0.000 0.350 131 C C -3.104 171.897 174.990 0.019 0.000 1.431 131 C CA -2.164 56.870 59.018 0.026 0.000 1.209 131 C CB 0.549 28.298 27.740 0.016 0.000 1.546 131 C HN -0.110 nan 8.230 nan 0.000 0.450 132 P HA 0.432 nan 4.420 nan 0.000 0.270 132 P C -0.975 176.300 177.300 -0.043 0.000 1.223 132 P CA -0.070 63.047 63.100 0.027 0.000 0.785 132 P CB 0.429 32.191 31.700 0.102 0.000 0.923 133 V N 3.035 122.933 119.914 -0.027 0.000 2.531 133 V HA 0.264 4.385 4.120 0.001 0.000 0.301 133 V C -0.480 175.591 176.094 -0.037 0.000 1.034 133 V CA -0.664 61.608 62.300 -0.047 0.000 0.865 133 V CB 1.743 33.551 31.823 -0.024 0.000 0.995 133 V HN 0.325 nan 8.190 nan 0.000 0.424 134 L N 6.762 127.949 121.223 -0.060 0.000 2.262 134 L HA 0.558 4.898 4.340 0.001 0.000 0.288 134 L C -0.586 176.272 176.870 -0.019 0.000 1.035 134 L CA 0.107 54.926 54.840 -0.035 0.000 0.820 134 L CB 0.766 42.789 42.059 -0.061 0.000 1.204 134 L HN 0.536 nan 8.230 nan 0.000 0.424 135 L N 6.139 127.360 121.223 -0.003 0.000 2.265 135 L HA 0.476 4.817 4.340 0.001 0.000 0.288 135 L C -0.541 176.340 176.870 0.019 0.000 1.058 135 L CA -0.651 54.188 54.840 -0.001 0.000 0.809 135 L CB 1.474 43.529 42.059 -0.007 0.000 1.179 135 L HN 0.300 nan 8.230 nan 0.000 0.429 136 V N 4.595 124.528 119.914 0.032 0.000 2.384 136 V HA 0.392 4.513 4.120 0.001 0.000 0.287 136 V C 0.368 176.528 176.094 0.110 0.000 1.020 136 V CA -0.727 61.605 62.300 0.053 0.000 0.850 136 V CB 1.488 33.337 31.823 0.045 0.000 0.987 136 V HN 0.809 nan 8.190 nan 0.000 0.436 137 R N 0.000 120.561 120.500 0.101 0.000 2.786 137 R HA 0.000 4.341 4.340 0.001 0.000 0.208 137 R CA 0.000 56.199 56.100 0.166 0.000 0.921 137 R CB 0.000 30.359 30.300 0.098 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535