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 1r1a_1_2 DATA FIRST_RESID 11 DATA SEQUENCE DRIMQITRGD STISSDDVAN AVVGYGVWPH YLTPQDATAI NKPTQPDTSS DATA SEQUENCE NRFYTLESKH WNGSSKGWWW KLPDALKDMG IFGENMYYHF LGRSGYTVHV DATA SEQUENCE QCNASKFHQG TLLVAMIPEH QLASAKHGSV TAGYKLTHPG EAGRDVSQER DATA SEQUENCE DASLRQPSDD SWLNFDGTLL GNLLIFPHQF INLRSNNSAT LIVPYVNAVP DATA SEQUENCE MDSMLRHNNW CLVIIPISPL RSETTSSNIV PITVSISPMC AEFSGARAKN DATA SEQUENCE IKQ 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.306 176.300 0.009 0.000 2.045 11 D CA 0.000 54.004 54.000 0.006 0.000 0.868 11 D CB 0.000 40.802 40.800 0.004 0.000 0.688 12 R N 2.292 122.799 120.500 0.011 0.000 2.080 12 R HA 0.213 4.553 4.340 -0.000 0.000 0.222 12 R C 1.002 177.311 176.300 0.014 0.000 1.107 12 R CA 0.193 56.302 56.100 0.015 0.000 0.980 12 R CB -0.357 29.954 30.300 0.018 0.000 0.879 12 R HN 0.412 nan 8.270 nan 0.000 0.439 13 I N 2.504 123.080 120.570 0.010 0.000 3.017 13 I HA -0.153 4.017 4.170 -0.000 0.000 0.310 13 I C 0.507 176.626 176.117 0.003 0.000 1.220 13 I CA 0.968 62.272 61.300 0.007 0.000 1.450 13 I CB 0.029 38.031 38.000 0.003 0.000 1.317 13 I HN 0.370 nan 8.210 nan 0.000 0.570 14 M N 5.645 125.242 119.600 -0.004 0.000 2.484 14 M HA 0.406 4.886 4.480 -0.000 0.000 0.289 14 M C -1.419 174.860 176.300 -0.034 0.000 1.206 14 M CA -0.661 54.630 55.300 -0.014 0.000 0.892 14 M CB 2.525 35.119 32.600 -0.011 0.000 1.712 14 M HN 0.652 nan 8.290 nan 0.000 0.462 15 Q N 3.587 123.371 119.800 -0.026 0.000 2.337 15 Q HA 0.760 5.100 4.340 -0.000 0.000 0.270 15 Q C -2.239 173.754 176.000 -0.011 0.000 1.043 15 Q CA -0.514 55.273 55.803 -0.027 0.000 0.794 15 Q CB 2.173 30.904 28.738 -0.011 0.000 1.281 15 Q HN 0.822 nan 8.270 nan 0.000 0.446 16 I N 2.388 122.956 120.570 -0.004 0.000 2.619 16 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 16 I C -0.978 175.199 176.117 0.099 0.000 1.100 16 I CA -0.811 60.525 61.300 0.061 0.000 1.043 16 I CB 2.635 40.695 38.000 0.101 0.000 1.239 16 I HN 0.691 nan 8.210 nan 0.000 0.420 17 T N 4.536 119.133 114.554 0.071 0.000 2.879 17 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 17 T C 0.045 174.738 174.700 -0.012 0.000 0.993 17 T CA -0.385 61.748 62.100 0.055 0.000 0.975 17 T CB 1.629 70.518 68.868 0.035 0.000 0.981 17 T HN 0.559 nan 8.240 nan 0.000 0.439 18 R N 2.986 123.450 120.500 -0.059 0.000 2.320 18 R HA 0.465 4.805 4.340 -0.000 0.000 0.193 18 R C 1.438 177.648 176.300 -0.151 0.000 0.885 18 R CA 1.152 57.122 56.100 -0.216 0.000 1.085 18 R CB -0.164 29.766 30.300 -0.616 0.000 1.253 18 R HN 0.764 nan 8.270 nan 0.000 0.636 19 G N -0.331 108.417 108.800 -0.087 0.000 3.267 19 G HA2 0.078 4.038 3.960 -0.000 0.000 0.200 19 G HA3 0.078 4.038 3.960 -0.000 0.000 0.200 19 G C -0.277 174.616 174.900 -0.011 0.000 1.603 19 G CA -0.004 45.060 45.100 -0.059 0.000 0.753 19 G HN 0.047 nan 8.290 nan 0.000 0.755 20 D N 0.135 120.539 120.400 0.007 0.000 2.349 20 D HA 0.217 4.857 4.640 -0.000 0.000 0.214 20 D C 0.887 177.208 176.300 0.036 0.000 1.063 20 D CA 0.191 54.204 54.000 0.023 0.000 0.847 20 D CB 0.571 41.389 40.800 0.030 0.000 0.933 20 D HN 0.312 nan 8.370 nan 0.000 0.513 21 S N -0.804 114.923 115.700 0.046 0.000 2.501 21 S HA 0.768 5.238 4.470 -0.000 0.000 0.301 21 S C -0.130 174.542 174.600 0.120 0.000 1.096 21 S CA -0.602 57.650 58.200 0.088 0.000 1.063 21 S CB 2.302 65.588 63.200 0.143 0.000 1.042 21 S HN -0.116 nan 8.310 nan 0.000 0.494 22 T N 2.549 117.166 114.554 0.104 0.000 2.900 22 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 22 T C -0.853 173.854 174.700 0.011 0.000 1.142 22 T CA -0.579 61.573 62.100 0.087 0.000 1.007 22 T CB 1.041 69.931 68.868 0.036 0.000 1.156 22 T HN 0.705 nan 8.240 nan 0.000 0.490 23 I N 2.147 122.688 120.570 -0.048 0.000 2.647 23 I HA 0.589 4.759 4.170 -0.000 0.000 0.295 23 I C -0.122 175.906 176.117 -0.148 0.000 1.078 23 I CA -0.767 60.424 61.300 -0.182 0.000 1.048 23 I CB 2.345 40.070 38.000 -0.459 0.000 1.239 23 I HN 0.795 nan 8.210 nan 0.000 0.421 24 S N 2.816 118.447 115.700 -0.115 0.000 2.634 24 S HA 0.738 5.208 4.470 -0.000 0.000 0.296 24 S C -0.717 173.855 174.600 -0.047 0.000 1.104 24 S CA -0.704 57.450 58.200 -0.076 0.000 0.920 24 S CB 2.173 65.350 63.200 -0.038 0.000 1.111 24 S HN 0.504 nan 8.310 nan 0.000 0.493 25 S N 0.247 115.934 115.700 -0.022 0.000 2.446 25 S HA 0.290 4.760 4.470 -0.000 0.000 0.230 25 S C -0.892 173.719 174.600 0.017 0.000 1.051 25 S CA -0.553 57.662 58.200 0.025 0.000 1.113 25 S CB 0.691 63.928 63.200 0.061 0.000 1.184 25 S HN 0.705 nan 8.310 nan 0.000 0.435 26 D N 2.171 122.580 120.400 0.014 0.000 2.403 26 D HA 0.113 4.752 4.640 -0.000 0.000 0.227 26 D C -0.034 176.276 176.300 0.015 0.000 0.995 26 D CA 1.148 55.154 54.000 0.011 0.000 0.928 26 D CB 0.208 41.012 40.800 0.007 0.000 0.887 26 D HN 0.476 nan 8.370 nan 0.000 0.529 27 D N -0.890 119.524 120.400 0.023 0.000 2.769 27 D HA 0.305 4.945 4.640 -0.000 0.000 0.219 27 D C -1.203 175.120 176.300 0.038 0.000 1.245 27 D CA -0.501 53.515 54.000 0.026 0.000 0.801 27 D CB 2.164 42.978 40.800 0.023 0.000 1.598 27 D HN -0.116 nan 8.370 nan 0.000 0.485 28 V N -1.271 118.666 119.914 0.038 0.000 3.307 28 V HA 0.888 5.008 4.120 -0.000 0.000 0.283 28 V C -1.919 174.200 176.094 0.042 0.000 1.618 28 V CA -0.770 61.559 62.300 0.048 0.000 1.052 28 V CB 1.523 33.378 31.823 0.053 0.000 1.200 28 V HN 0.694 nan 8.190 nan 0.000 0.468 29 A N 2.058 124.906 122.820 0.046 0.000 2.431 29 A HA 0.732 5.051 4.320 -0.000 0.000 0.318 29 A C 0.315 177.920 177.584 0.034 0.000 1.330 29 A CA 0.213 52.276 52.037 0.044 0.000 0.804 29 A CB -0.426 18.610 19.000 0.059 0.000 1.135 29 A HN 1.730 nan 8.150 nan 0.000 0.483 30 N N 0.962 119.679 118.700 0.029 0.000 1.067 30 N HA -0.178 4.562 4.740 -0.000 0.000 0.125 30 N C 0.267 175.792 175.510 0.026 0.000 0.596 30 N CA 2.609 55.674 53.050 0.024 0.000 0.839 30 N CB -0.235 38.262 38.487 0.017 0.000 1.300 30 N HN 1.721 nan 8.380 nan 0.000 0.629 31 A N -1.857 120.974 122.820 0.018 0.000 2.586 31 A HA 0.620 4.940 4.320 -0.000 0.000 0.291 31 A C -1.655 175.924 177.584 -0.008 0.000 1.062 31 A CA -0.360 51.684 52.037 0.013 0.000 0.666 31 A CB 1.414 20.436 19.000 0.035 0.000 1.281 31 A HN 0.452 nan 8.150 nan 0.000 0.421 32 V N 0.416 120.306 119.914 -0.041 0.000 2.760 32 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 32 V C -0.842 175.199 176.094 -0.089 0.000 1.077 32 V CA -0.540 61.719 62.300 -0.069 0.000 0.910 32 V CB 2.060 33.807 31.823 -0.127 0.000 1.008 32 V HN 0.887 nan 8.190 nan 0.000 0.424 33 V N 3.088 122.974 119.914 -0.048 0.000 2.357 33 V HA 0.541 4.661 4.120 -0.000 0.000 0.284 33 V C 0.880 176.922 176.094 -0.086 0.000 1.018 33 V CA -0.523 61.747 62.300 -0.049 0.000 0.841 33 V CB 1.528 33.420 31.823 0.115 0.000 0.991 33 V HN 1.000 nan 8.190 nan 0.000 0.437 34 G N 3.714 112.402 108.800 -0.187 0.000 2.298 34 G HA2 0.243 4.203 3.960 -0.000 0.000 0.263 34 G HA3 0.243 4.203 3.960 -0.000 0.000 0.263 34 G C -0.014 174.849 174.900 -0.061 0.000 1.229 34 G CA 0.273 45.194 45.100 -0.298 0.000 0.976 34 G HN 0.818 nan 8.290 nan 0.000 0.459 35 Y N -0.058 120.288 120.300 0.078 0.000 4.409 35 Y HA -0.270 4.280 4.550 -0.000 0.000 0.228 35 Y C 1.957 177.906 175.900 0.080 0.000 1.108 35 Y CA 1.180 59.333 58.100 0.089 0.000 1.955 35 Y CB -1.596 36.941 38.460 0.128 0.000 1.615 35 Y HN 1.733 nan 8.280 nan 0.000 0.665 36 G N -0.858 108.058 108.800 0.194 0.000 2.283 36 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.280 36 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.280 36 G C -0.125 174.885 174.900 0.183 0.000 1.029 36 G CA 0.301 45.493 45.100 0.153 0.000 0.840 36 G HN 0.650 nan 8.290 nan 0.000 0.505 37 V N 0.773 120.814 119.914 0.210 0.000 2.555 37 V HA 0.638 4.757 4.120 -0.000 0.000 0.302 37 V C 0.098 176.358 176.094 0.276 0.000 1.038 37 V CA -1.190 61.254 62.300 0.240 0.000 0.887 37 V CB 1.973 33.946 31.823 0.249 0.000 0.991 37 V HN 0.353 nan 8.190 nan 0.000 0.434 38 W N 7.356 128.718 121.300 0.104 0.000 2.390 38 W HA 0.415 5.075 4.660 -0.000 0.000 0.312 38 W C -2.390 174.254 176.519 0.208 0.000 1.123 38 W CA -2.326 55.078 57.345 0.098 0.000 1.202 38 W CB 1.936 31.428 29.460 0.053 0.000 1.251 38 W HN 0.376 nan 8.180 nan 0.000 0.511 39 P HA -0.018 nan 4.420 nan 0.000 0.265 39 P C -1.133 176.296 177.300 0.215 0.000 1.193 39 P CA 0.992 64.085 63.100 -0.012 0.000 0.765 39 P CB 0.859 32.383 31.700 -0.293 0.000 0.823 40 H N -0.416 118.708 119.070 0.091 0.000 2.918 40 H HA 0.510 5.066 4.556 -0.000 0.000 0.303 40 H C -1.136 174.266 175.328 0.124 0.000 1.380 40 H CA -0.978 55.181 56.048 0.186 0.000 1.134 40 H CB -0.039 29.845 29.762 0.203 0.000 1.842 40 H HN 0.097 nan 8.280 nan 0.000 0.533 41 Y N 0.479 120.781 120.300 0.003 0.000 2.304 41 Y HA 0.247 4.796 4.550 -0.000 0.000 0.327 41 Y C 0.440 176.358 175.900 0.029 0.000 1.209 41 Y CA -0.847 57.215 58.100 -0.063 0.000 1.299 41 Y CB 0.575 39.022 38.460 -0.022 0.000 1.249 41 Y HN 0.596 nan 8.280 nan 0.000 0.519 42 L N 2.655 123.916 121.223 0.064 0.000 2.490 42 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 42 L C 0.493 177.425 176.870 0.104 0.000 1.201 42 L CA 0.285 55.155 54.840 0.050 0.000 0.869 42 L CB 0.365 42.392 42.059 -0.053 0.000 1.123 42 L HN 0.750 nan 8.230 nan 0.000 0.484 43 T N 5.143 119.761 114.554 0.106 0.000 2.806 43 T HA 0.445 4.794 4.350 -0.000 0.000 0.290 43 T C -1.570 173.161 174.700 0.052 0.000 0.966 43 T CA -1.702 60.447 62.100 0.083 0.000 1.060 43 T CB 1.220 70.145 68.868 0.096 0.000 0.927 43 T HN 0.683 nan 8.240 nan 0.000 0.485 44 P HA -0.040 nan 4.420 nan 0.000 0.240 44 P C 0.397 177.713 177.300 0.026 0.000 1.186 44 P CA 0.690 63.807 63.100 0.028 0.000 0.755 44 P CB 0.336 32.049 31.700 0.022 0.000 0.870 45 Q N -0.154 119.665 119.800 0.032 0.000 2.389 45 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 45 Q C 1.782 177.801 176.000 0.031 0.000 0.956 45 Q CA 1.057 56.877 55.803 0.028 0.000 0.871 45 Q CB -0.162 28.593 28.738 0.028 0.000 0.990 45 Q HN 0.148 nan 8.270 nan 0.000 0.554 46 D N 0.846 121.270 120.400 0.040 0.000 2.347 46 D HA 0.095 4.735 4.640 -0.000 0.000 0.213 46 D C 0.363 176.684 176.300 0.034 0.000 0.985 46 D CA 0.414 54.439 54.000 0.042 0.000 0.879 46 D CB -0.039 40.796 40.800 0.058 0.000 0.919 46 D HN 0.214 nan 8.370 nan 0.000 0.526 47 A N 0.127 122.964 122.820 0.029 0.000 2.387 47 A HA 0.271 4.591 4.320 -0.000 0.000 0.251 47 A C 1.361 178.956 177.584 0.019 0.000 1.113 47 A CA 0.551 52.599 52.037 0.018 0.000 0.794 47 A CB 0.647 19.656 19.000 0.015 0.000 1.069 47 A HN 0.115 nan 8.150 nan 0.000 0.506 48 T N -2.198 112.364 114.554 0.014 0.000 3.304 48 T HA 0.414 4.764 4.350 -0.000 0.000 0.269 48 T C 0.909 175.623 174.700 0.023 0.000 0.895 48 T CA 0.975 63.087 62.100 0.020 0.000 0.948 48 T CB -0.800 68.081 68.868 0.021 0.000 1.242 48 T HN 1.330 nan 8.240 nan 0.000 0.522 49 A N 0.820 123.651 122.820 0.018 0.000 2.307 49 A HA 0.601 4.921 4.320 -0.000 0.000 0.271 49 A C 0.957 178.560 177.584 0.033 0.000 1.188 49 A CA 0.292 52.346 52.037 0.028 0.000 0.810 49 A CB -0.094 18.913 19.000 0.013 0.000 1.123 49 A HN 0.505 nan 8.150 nan 0.000 0.509 50 I N -1.433 119.162 120.570 0.041 0.000 4.655 50 I HA 0.050 4.220 4.170 -0.000 0.000 0.333 50 I C 0.539 176.678 176.117 0.037 0.000 1.312 50 I CA 0.111 61.433 61.300 0.036 0.000 1.270 50 I CB 0.099 38.121 38.000 0.037 0.000 1.318 50 I HN 0.860 nan 8.210 nan 0.000 0.456 51 N N 0.916 119.644 118.700 0.045 0.000 2.445 51 N HA 0.165 4.905 4.740 -0.000 0.000 0.264 51 N C -0.266 175.270 175.510 0.042 0.000 1.227 51 N CA -0.604 52.476 53.050 0.050 0.000 0.963 51 N CB 0.691 39.220 38.487 0.070 0.000 1.188 51 N HN -0.078 nan 8.380 nan 0.000 0.491 52 K N 1.207 121.633 120.400 0.044 0.000 2.310 52 K HA 0.216 4.536 4.320 -0.000 0.000 0.290 52 K C -2.056 174.569 176.600 0.042 0.000 1.077 52 K CA -1.626 54.684 56.287 0.038 0.000 0.922 52 K CB 0.510 33.033 32.500 0.037 0.000 1.057 52 K HN 0.554 nan 8.250 nan 0.000 0.479 53 P HA -0.061 nan 4.420 nan 0.000 0.266 53 P C -0.374 176.936 177.300 0.016 0.000 1.195 53 P CA -0.206 62.896 63.100 0.004 0.000 0.768 53 P CB 0.875 32.554 31.700 -0.035 0.000 0.838 54 T N 2.445 117.001 114.554 0.003 0.000 2.806 54 T HA 0.216 4.566 4.350 -0.000 0.000 0.290 54 T C -0.286 174.435 174.700 0.035 0.000 0.966 54 T CA -0.416 61.706 62.100 0.036 0.000 1.060 54 T CB -0.033 68.868 68.868 0.056 0.000 0.927 54 T HN 0.324 nan 8.240 nan 0.000 0.485 55 Q N 5.704 125.544 119.800 0.068 0.000 2.523 55 Q HA 0.332 4.671 4.340 -0.000 0.000 0.251 55 Q C -2.520 173.546 176.000 0.109 0.000 1.033 55 Q CA -2.040 53.812 55.803 0.081 0.000 0.746 55 Q CB 1.149 30.017 28.738 0.217 0.000 1.189 55 Q HN 0.485 nan 8.270 nan 0.000 0.508 56 P HA 0.059 nan 4.420 nan 0.000 0.271 56 P C -0.941 176.426 177.300 0.111 0.000 1.226 56 P CA 0.084 63.261 63.100 0.127 0.000 0.765 56 P CB 0.948 32.755 31.700 0.179 0.000 0.835 57 D N 1.764 122.222 120.400 0.095 0.000 2.256 57 D HA 0.345 4.985 4.640 -0.000 0.000 0.246 57 D C 0.827 177.159 176.300 0.053 0.000 1.042 57 D CA -0.079 53.971 54.000 0.083 0.000 0.841 57 D CB 1.103 41.950 40.800 0.078 0.000 1.223 57 D HN 0.402 nan 8.370 nan 0.000 0.470 58 T N 1.408 115.976 114.554 0.023 0.000 12.892 58 T HA -0.306 4.044 4.350 -0.000 0.000 0.418 58 T C 1.626 176.338 174.700 0.021 0.000 1.450 58 T CA 1.868 63.970 62.100 0.005 0.000 2.382 58 T CB -1.490 67.388 68.868 0.018 0.000 2.816 58 T HN 0.429 nan 8.240 nan 0.000 0.702 59 S N 0.143 115.879 115.700 0.060 0.000 2.481 59 S HA 0.043 4.513 4.470 -0.000 0.000 0.231 59 S C 1.968 176.657 174.600 0.149 0.000 0.996 59 S CA 1.765 60.021 58.200 0.094 0.000 0.942 59 S CB -0.070 63.187 63.200 0.095 0.000 0.768 59 S HN 0.853 nan 8.310 nan 0.000 0.520 60 S N 2.086 117.869 115.700 0.138 0.000 2.891 60 S HA 0.064 4.534 4.470 -0.000 0.000 0.247 60 S C 0.424 175.081 174.600 0.096 0.000 1.063 60 S CA -0.308 58.033 58.200 0.236 0.000 0.857 60 S CB -0.367 63.011 63.200 0.297 0.000 0.800 60 S HN 0.472 nan 8.310 nan 0.000 0.540 61 N N 3.197 121.895 118.700 -0.003 0.000 2.868 61 N HA 0.257 4.997 4.740 -0.000 0.000 0.252 61 N C -0.315 175.032 175.510 -0.271 0.000 1.130 61 N CA -0.518 52.430 53.050 -0.170 0.000 1.026 61 N CB 0.165 38.572 38.487 -0.134 0.000 1.335 61 N HN 0.773 nan 8.380 nan 0.000 0.516 62 R N 0.328 120.566 120.500 -0.437 0.000 2.869 62 R HA 0.432 4.772 4.340 -0.000 0.000 0.263 62 R C -1.278 174.636 176.300 -0.644 0.000 1.066 62 R CA -0.855 54.966 56.100 -0.466 0.000 0.960 62 R CB 0.637 30.741 30.300 -0.327 0.000 1.221 62 R HN 0.092 nan 8.270 nan 0.000 0.474 63 F N 2.665 122.399 119.950 -0.359 0.000 2.619 63 F HA 0.256 4.783 4.527 -0.000 0.000 0.350 63 F C -0.475 175.226 175.800 -0.166 0.000 1.259 63 F CA -0.593 57.248 58.000 -0.265 0.000 1.204 63 F CB 0.161 39.077 39.000 -0.139 0.000 1.556 63 F HN 0.303 nan 8.300 nan 0.000 0.650 64 Y N 1.348 121.775 120.300 0.213 0.000 2.377 64 Y HA 0.169 4.719 4.550 -0.000 0.000 0.330 64 Y C 0.891 176.816 175.900 0.040 0.000 1.108 64 Y CA -0.534 57.618 58.100 0.088 0.000 1.308 64 Y CB 0.931 39.409 38.460 0.030 0.000 1.216 64 Y HN 0.155 nan 8.280 nan 0.000 0.518 65 T N 4.734 119.387 114.554 0.166 0.000 2.823 65 T HA 0.446 4.796 4.350 -0.000 0.000 0.279 65 T C -0.146 174.556 174.700 0.003 0.000 0.998 65 T CA -0.613 61.497 62.100 0.017 0.000 0.994 65 T CB 0.561 69.409 68.868 -0.033 0.000 0.960 65 T HN 0.300 nan 8.240 nan 0.000 0.448 66 L N 2.171 123.354 121.223 -0.067 0.000 2.682 66 L HA 0.488 4.828 4.340 -0.000 0.000 0.209 66 L C 0.953 177.816 176.870 -0.012 0.000 1.195 66 L CA -0.254 54.555 54.840 -0.051 0.000 0.869 66 L CB 0.038 41.993 42.059 -0.173 0.000 1.599 66 L HN 0.603 nan 8.230 nan 0.000 0.518 67 E N -0.668 119.562 120.200 0.050 0.000 2.354 67 E HA 0.232 4.582 4.350 -0.000 0.000 0.269 67 E C -0.966 175.688 176.600 0.089 0.000 1.036 67 E CA -0.345 56.106 56.400 0.086 0.000 0.876 67 E CB 0.685 30.470 29.700 0.143 0.000 1.009 67 E HN 0.557 nan 8.360 nan 0.000 0.416 68 S N 3.704 119.446 115.700 0.071 0.000 2.693 68 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 68 S C -0.450 174.231 174.600 0.136 0.000 1.192 68 S CA -0.977 57.261 58.200 0.064 0.000 0.994 68 S CB 1.245 64.459 63.200 0.023 0.000 1.012 68 S HN 0.401 nan 8.310 nan 0.000 0.550 69 K N 0.370 120.856 120.400 0.144 0.000 2.482 69 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 69 K C -1.219 175.573 176.600 0.320 0.000 0.969 69 K CA -0.752 55.702 56.287 0.278 0.000 0.842 69 K CB 1.339 34.035 32.500 0.326 0.000 1.359 69 K HN 0.670 nan 8.250 nan 0.000 0.441 70 H N 0.862 120.155 119.070 0.372 0.000 2.548 70 H HA 0.152 4.708 4.556 -0.000 0.000 0.331 70 H C -1.042 174.629 175.328 0.571 0.000 1.093 70 H CA -0.147 56.120 56.048 0.365 0.000 1.367 70 H CB 0.680 30.594 29.762 0.253 0.000 1.455 70 H HN 0.496 nan 8.280 nan 0.000 0.519 71 W N 7.279 128.995 121.300 0.693 0.000 2.278 71 W HA 0.300 4.960 4.660 -0.000 0.000 0.317 71 W C -0.806 176.012 176.519 0.498 0.000 1.030 71 W CA -1.086 56.618 57.345 0.598 0.000 1.334 71 W CB -0.230 29.506 29.460 0.459 0.000 1.215 71 W HN 0.563 nan 8.180 nan 0.000 0.405 72 N N 1.981 121.046 118.700 0.608 0.000 2.463 72 N HA 0.320 5.060 4.740 -0.000 0.000 0.270 72 N C 1.016 176.643 175.510 0.195 0.000 1.205 72 N CA 0.121 53.285 53.050 0.190 0.000 0.974 72 N CB 1.318 39.819 38.487 0.023 0.000 1.197 72 N HN 0.660 nan 8.380 nan 0.000 0.504 73 G N -0.709 108.124 108.800 0.055 0.000 2.985 73 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.209 73 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.209 73 G C 0.400 175.329 174.900 0.048 0.000 1.165 73 G CA 0.042 45.176 45.100 0.057 0.000 0.776 73 G HN 0.465 nan 8.290 nan 0.000 0.541 74 S N -0.417 115.299 115.700 0.026 0.000 2.666 74 S HA 0.279 4.748 4.470 -0.000 0.000 0.239 74 S C 0.833 175.405 174.600 -0.047 0.000 1.031 74 S CA -0.348 57.843 58.200 -0.015 0.000 1.015 74 S CB 0.857 64.032 63.200 -0.041 0.000 0.981 74 S HN 0.143 nan 8.310 nan 0.000 0.547 75 S N 1.696 117.391 115.700 -0.009 0.000 2.572 75 S HA 0.281 4.751 4.470 -0.000 0.000 0.279 75 S C 0.976 175.460 174.600 -0.194 0.000 1.341 75 S CA -0.050 58.045 58.200 -0.176 0.000 1.043 75 S CB 0.784 63.887 63.200 -0.160 0.000 0.887 75 S HN 0.339 nan 8.310 nan 0.000 0.516 76 K N 0.902 121.090 120.400 -0.354 0.000 2.436 76 K HA 0.334 4.654 4.320 -0.000 0.000 0.198 76 K C 0.575 177.072 176.600 -0.171 0.000 1.174 76 K CA 0.233 56.404 56.287 -0.195 0.000 0.951 76 K CB 0.873 33.291 32.500 -0.138 0.000 1.040 76 K HN 0.797 nan 8.250 nan 0.000 0.536 77 G N 1.341 109.859 108.800 -0.470 0.000 2.312 77 G HA2 0.101 4.061 3.960 -0.000 0.000 0.347 77 G HA3 0.101 4.061 3.960 -0.000 0.000 0.347 77 G C -2.110 172.847 174.900 0.095 0.000 1.564 77 G CA -1.123 43.959 45.100 -0.030 0.000 0.981 77 G HN 0.189 nan 8.290 nan 0.000 0.678 78 W N 0.200 121.484 121.300 -0.027 0.000 3.274 78 W HA 0.724 5.383 4.660 -0.000 0.000 0.327 78 W C -0.323 176.028 176.519 -0.280 0.000 1.172 78 W CA -1.987 55.202 57.345 -0.260 0.000 1.217 78 W CB 1.509 30.735 29.460 -0.391 0.000 1.376 78 W HN 0.853 nan 8.180 nan 0.000 0.507 79 W N 1.277 122.435 121.300 -0.237 0.000 2.781 79 W HA 0.743 5.403 4.660 -0.000 0.000 0.345 79 W C -1.674 174.544 176.519 -0.502 0.000 1.085 79 W CA -1.817 55.381 57.345 -0.244 0.000 1.198 79 W CB 1.140 30.506 29.460 -0.158 0.000 1.423 79 W HN 0.518 nan 8.180 nan 0.000 0.532 80 W N 1.650 123.164 121.300 0.357 0.000 2.915 80 W HA 0.325 4.985 4.660 -0.000 0.000 0.337 80 W C -0.973 175.686 176.519 0.233 0.000 1.102 80 W CA -1.054 56.434 57.345 0.238 0.000 1.224 80 W CB 2.612 32.106 29.460 0.057 0.000 1.416 80 W HN 0.125 nan 8.180 nan 0.000 0.503 81 K N 2.147 122.805 120.400 0.430 0.000 2.339 81 K HA 0.312 4.631 4.320 -0.000 0.000 0.264 81 K C 0.896 177.574 176.600 0.131 0.000 0.986 81 K CA -0.366 56.035 56.287 0.189 0.000 0.866 81 K CB 1.484 34.019 32.500 0.059 0.000 1.103 81 K HN 0.366 nan 8.250 nan 0.000 0.441 82 L N 4.311 125.554 121.223 0.033 0.000 1.978 82 L HA -0.190 4.150 4.340 -0.000 0.000 0.218 82 L C -0.794 176.074 176.870 -0.002 0.000 1.075 82 L CA 1.777 56.540 54.840 -0.129 0.000 0.767 82 L CB -0.686 41.141 42.059 -0.386 0.000 0.890 82 L HN 0.594 nan 8.230 nan 0.000 0.434 83 P HA -0.182 nan 4.420 nan 0.000 0.218 83 P C 0.790 178.265 177.300 0.292 0.000 1.146 83 P CA 1.657 64.941 63.100 0.306 0.000 0.813 83 P CB 0.014 31.872 31.700 0.263 0.000 0.778 84 D N -0.833 119.688 120.400 0.201 0.000 2.262 84 D HA 0.034 4.674 4.640 -0.000 0.000 0.212 84 D C 2.009 178.442 176.300 0.222 0.000 0.964 84 D CA 0.676 54.800 54.000 0.206 0.000 0.875 84 D CB -0.501 40.362 40.800 0.106 0.000 0.996 84 D HN -0.081 nan 8.370 nan 0.000 0.497 85 A N 0.313 123.250 122.820 0.194 0.000 2.024 85 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 85 A C 1.683 179.370 177.584 0.172 0.000 1.164 85 A CA 0.997 53.154 52.037 0.199 0.000 0.643 85 A CB -0.652 18.448 19.000 0.166 0.000 0.806 85 A HN 0.424 nan 8.150 nan 0.000 0.451 86 L N -0.233 121.116 121.223 0.210 0.000 2.984 86 L HA 0.161 4.501 4.340 -0.000 0.000 0.246 86 L C 1.415 178.475 176.870 0.316 0.000 1.268 86 L CA -0.104 54.864 54.840 0.214 0.000 1.054 86 L CB -0.136 42.046 42.059 0.206 0.000 1.393 86 L HN 0.300 nan 8.230 nan 0.000 0.532 87 K N -0.662 119.918 120.400 0.300 0.000 2.665 87 K HA -0.095 4.224 4.320 -0.000 0.000 0.196 87 K C -0.262 176.525 176.600 0.312 0.000 1.021 87 K CA 1.020 57.527 56.287 0.366 0.000 1.066 87 K CB 0.167 32.889 32.500 0.370 0.000 0.849 87 K HN 0.295 nan 8.250 nan 0.000 0.500 88 D N -0.747 119.764 120.400 0.184 0.000 2.292 88 D HA 0.138 4.778 4.640 -0.000 0.000 0.322 88 D C -0.416 175.882 176.300 -0.004 0.000 1.087 88 D CA -0.239 53.814 54.000 0.088 0.000 0.857 88 D CB 0.357 41.195 40.800 0.064 0.000 1.445 88 D HN 0.007 nan 8.370 nan 0.000 0.528 89 M N 1.915 121.463 119.600 -0.086 0.000 2.427 89 M HA 0.238 4.718 4.480 -0.000 0.000 0.345 89 M C 0.998 177.157 176.300 -0.235 0.000 1.653 89 M CA 0.106 55.145 55.300 -0.435 0.000 1.138 89 M CB -0.487 31.636 32.600 -0.795 0.000 1.995 89 M HN 0.045 nan 8.290 nan 0.000 0.459 90 G N 3.295 112.015 108.800 -0.133 0.000 2.257 90 G HA2 0.219 4.179 3.960 -0.000 0.000 0.235 90 G HA3 0.219 4.179 3.960 -0.000 0.000 0.235 90 G C 0.965 175.966 174.900 0.169 0.000 1.225 90 G CA -0.224 44.901 45.100 0.041 0.000 0.878 90 G HN 0.824 nan 8.290 nan 0.000 0.505 91 I N 1.152 121.824 120.570 0.169 0.000 4.892 91 I HA -0.366 3.804 4.170 -0.000 0.000 0.038 91 I C 1.895 178.175 176.117 0.271 0.000 0.635 91 I CA 2.495 63.915 61.300 0.200 0.000 0.293 91 I CB -1.651 36.476 38.000 0.213 0.000 0.366 91 I HN 0.663 nan 8.210 nan 0.000 0.150 92 F N 1.657 121.761 119.950 0.256 0.000 2.050 92 F HA -0.303 4.224 4.527 -0.000 0.000 0.294 92 F C 1.974 177.893 175.800 0.198 0.000 1.113 92 F CA 2.715 60.904 58.000 0.315 0.000 1.225 92 F CB -0.888 38.383 39.000 0.452 0.000 0.953 92 F HN 0.318 nan 8.300 nan 0.000 0.501 93 G N -1.438 107.607 108.800 0.409 0.000 3.135 93 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.208 93 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.208 93 G C 1.019 176.068 174.900 0.248 0.000 1.212 93 G CA 0.706 45.982 45.100 0.294 0.000 0.928 93 G HN 0.530 nan 8.290 nan 0.000 0.500 94 E N -0.813 119.478 120.200 0.153 0.000 2.441 94 E HA 0.104 4.454 4.350 -0.000 0.000 0.207 94 E C 2.047 178.769 176.600 0.204 0.000 0.803 94 E CA -0.285 56.241 56.400 0.210 0.000 1.240 94 E CB 0.104 29.907 29.700 0.173 0.000 1.233 94 E HN 0.148 nan 8.360 nan 0.000 0.590 95 N N 0.265 118.914 118.700 -0.084 0.000 2.512 95 N HA -0.064 4.676 4.740 -0.000 0.000 0.183 95 N C 1.447 176.539 175.510 -0.695 0.000 1.073 95 N CA 0.668 53.477 53.050 -0.400 0.000 0.911 95 N CB 0.119 38.067 38.487 -0.898 0.000 0.964 95 N HN 0.266 nan 8.380 nan 0.000 0.447 96 M N -1.033 118.307 119.600 -0.434 0.000 2.287 96 M HA -0.074 4.406 4.480 -0.000 0.000 0.266 96 M C 1.004 177.205 176.300 -0.166 0.000 1.079 96 M CA 1.155 56.242 55.300 -0.356 0.000 1.146 96 M CB 0.174 32.623 32.600 -0.250 0.000 1.374 96 M HN 0.026 nan 8.290 nan 0.000 0.435 97 Y N -1.944 118.302 120.300 -0.089 0.000 2.517 97 Y HA -0.048 4.502 4.550 -0.000 0.000 0.281 97 Y C 1.245 177.014 175.900 -0.218 0.000 1.125 97 Y CA 0.941 58.971 58.100 -0.116 0.000 1.283 97 Y CB 0.161 38.541 38.460 -0.134 0.000 1.042 97 Y HN 0.182 nan 8.280 nan 0.000 0.547 98 Y N -1.758 118.535 120.300 -0.012 0.000 2.497 98 Y HA 0.105 4.655 4.550 -0.000 0.000 0.265 98 Y C 0.176 175.844 175.900 -0.386 0.000 1.111 98 Y CA 0.163 58.149 58.100 -0.191 0.000 1.288 98 Y CB 0.115 38.420 38.460 -0.259 0.000 1.082 98 Y HN -0.001 nan 8.280 nan 0.000 0.536 99 H N -2.432 116.686 119.070 0.081 0.000 2.679 99 H HA 0.193 4.749 4.556 -0.000 0.000 0.367 99 H C 0.261 175.684 175.328 0.158 0.000 1.162 99 H CA -0.774 55.334 56.048 0.100 0.000 1.181 99 H CB 1.435 31.228 29.762 0.052 0.000 1.693 99 H HN 0.013 nan 8.280 nan 0.000 0.538 100 F N 1.024 121.067 119.950 0.155 0.000 2.104 100 F HA 0.242 4.768 4.527 -0.000 0.000 0.288 100 F C -0.149 175.723 175.800 0.120 0.000 1.107 100 F CA 0.249 58.308 58.000 0.098 0.000 1.208 100 F CB 0.386 39.430 39.000 0.072 0.000 1.033 100 F HN 0.212 nan 8.300 nan 0.000 0.478 101 L N 1.515 122.660 121.223 -0.129 0.000 2.305 101 L HA 0.506 4.846 4.340 -0.000 0.000 0.281 101 L C 0.069 176.944 176.870 0.009 0.000 1.085 101 L CA -0.420 54.275 54.840 -0.241 0.000 0.813 101 L CB 0.957 42.842 42.059 -0.290 0.000 1.157 101 L HN 0.245 nan 8.230 nan 0.000 0.436 102 G N 2.931 111.699 108.800 -0.054 0.000 2.682 102 G HA2 0.678 4.637 3.960 -0.000 0.000 0.300 102 G HA3 0.678 4.637 3.960 -0.000 0.000 0.300 102 G C -1.710 172.991 174.900 -0.331 0.000 1.391 102 G CA -0.577 44.488 45.100 -0.058 0.000 0.990 102 G HN 0.595 nan 8.290 nan 0.000 0.501 103 R N -0.020 120.115 120.500 -0.608 0.000 2.626 103 R HA 0.776 5.116 4.340 -0.000 0.000 0.274 103 R C -1.765 174.080 176.300 -0.758 0.000 1.031 103 R CA -0.539 55.060 56.100 -0.835 0.000 0.898 103 R CB 2.037 31.706 30.300 -1.052 0.000 1.222 103 R HN 1.027 nan 8.270 nan 0.000 0.455 104 S N 1.555 116.879 115.700 -0.627 0.000 2.614 104 S HA 0.544 5.014 4.470 -0.000 0.000 0.280 104 S C -1.403 172.880 174.600 -0.528 0.000 1.111 104 S CA -0.142 57.732 58.200 -0.542 0.000 0.847 104 S CB 1.202 64.164 63.200 -0.396 0.000 1.079 104 S HN 0.985 nan 8.310 nan 0.000 0.452 105 G N 1.365 109.806 108.800 -0.598 0.000 2.489 105 G HA2 0.774 4.733 3.960 -0.000 0.000 0.327 105 G HA3 0.774 4.733 3.960 -0.000 0.000 0.327 105 G C -1.815 172.612 174.900 -0.788 0.000 1.189 105 G CA -0.593 44.199 45.100 -0.513 0.000 0.962 105 G HN 0.610 nan 8.290 nan 0.000 0.486 106 Y N -1.373 118.788 120.300 -0.232 0.000 2.665 106 Y HA 0.670 5.220 4.550 -0.000 0.000 0.336 106 Y C 0.202 175.890 175.900 -0.353 0.000 1.085 106 Y CA -0.939 56.987 58.100 -0.290 0.000 1.096 106 Y CB 2.328 40.644 38.460 -0.239 0.000 1.301 106 Y HN 0.461 nan 8.280 nan 0.000 0.493 107 T N 1.449 115.925 114.554 -0.131 0.000 2.881 107 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 107 T C -1.289 173.414 174.700 0.004 0.000 0.990 107 T CA -0.692 61.328 62.100 -0.134 0.000 0.976 107 T CB 1.112 69.865 68.868 -0.191 0.000 0.970 107 T HN 0.349 nan 8.240 nan 0.000 0.438 108 V N 3.553 123.446 119.914 -0.035 0.000 2.334 108 V HA 0.337 4.457 4.120 -0.000 0.000 0.281 108 V C -0.553 175.553 176.094 0.019 0.000 1.016 108 V CA -0.776 61.496 62.300 -0.048 0.000 0.832 108 V CB 0.663 32.381 31.823 -0.176 0.000 0.999 108 V HN 0.873 nan 8.190 nan 0.000 0.439 109 H N 4.083 123.089 119.070 -0.107 0.000 2.597 109 H HA 0.569 5.125 4.556 -0.000 0.000 0.303 109 H C -0.763 174.434 175.328 -0.220 0.000 1.057 109 H CA -0.404 55.538 56.048 -0.176 0.000 1.261 109 H CB 1.446 31.033 29.762 -0.291 0.000 1.397 109 H HN 0.405 nan 8.280 nan 0.000 0.461 110 V N 7.318 126.930 119.914 -0.502 0.000 2.318 110 V HA 0.188 4.307 4.120 -0.000 0.000 0.271 110 V C -0.185 175.588 176.094 -0.536 0.000 1.030 110 V CA -0.619 61.408 62.300 -0.455 0.000 0.844 110 V CB 0.814 32.447 31.823 -0.316 0.000 1.015 110 V HN 0.772 nan 8.190 nan 0.000 0.460 111 Q N 3.452 122.969 119.800 -0.471 0.000 2.256 111 Q HA 0.679 5.019 4.340 -0.000 0.000 0.257 111 Q C -0.496 175.401 176.000 -0.172 0.000 0.936 111 Q CA -0.611 54.996 55.803 -0.327 0.000 0.903 111 Q CB 2.244 30.804 28.738 -0.296 0.000 1.263 111 Q HN 0.611 nan 8.270 nan 0.000 0.440 112 C N 4.082 123.333 119.300 -0.081 0.000 3.212 112 C HA 0.284 4.744 4.460 -0.000 0.000 0.367 112 C C -1.269 173.748 174.990 0.045 0.000 0.979 112 C CA -0.525 58.506 59.018 0.022 0.000 1.283 112 C CB -0.135 27.674 27.740 0.115 0.000 1.644 112 C HN 1.052 nan 8.230 nan 0.000 0.575 113 N N 3.606 122.308 118.700 0.002 0.000 2.518 113 N HA 0.904 5.643 4.740 -0.000 0.000 0.284 113 N C -0.280 175.186 175.510 -0.074 0.000 1.230 113 N CA 0.162 53.199 53.050 -0.022 0.000 0.941 113 N CB 2.319 40.785 38.487 -0.034 0.000 1.219 113 N HN 1.001 nan 8.380 nan 0.000 0.560 114 A N -0.250 122.482 122.820 -0.147 0.000 2.809 114 A HA 0.550 4.869 4.320 -0.000 0.000 0.310 114 A C -0.858 176.544 177.584 -0.304 0.000 1.138 114 A CA -0.187 51.625 52.037 -0.375 0.000 0.610 114 A CB 0.064 18.749 19.000 -0.524 0.000 1.432 114 A HN 0.959 nan 8.150 nan 0.000 0.597 115 S N -0.432 115.023 115.700 -0.408 0.000 2.745 115 S HA 0.457 4.927 4.470 -0.000 0.000 0.292 115 S C 0.313 174.962 174.600 0.082 0.000 1.133 115 S CA 0.016 58.190 58.200 -0.044 0.000 0.998 115 S CB 1.014 64.301 63.200 0.144 0.000 1.087 115 S HN 0.769 nan 8.310 nan 0.000 0.551 116 K N -0.264 120.209 120.400 0.122 0.000 2.569 116 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 116 K C -0.254 176.308 176.600 -0.063 0.000 1.026 116 K CA 0.555 56.850 56.287 0.015 0.000 1.093 116 K CB -0.526 31.931 32.500 -0.072 0.000 0.849 116 K HN 0.581 nan 8.250 nan 0.000 0.509 117 F N 0.296 120.326 119.950 0.133 0.000 2.706 117 F HA 0.204 4.731 4.527 -0.000 0.000 0.313 117 F C 0.334 176.189 175.800 0.092 0.000 1.096 117 F CA -0.620 57.444 58.000 0.106 0.000 1.219 117 F CB 0.346 39.398 39.000 0.087 0.000 1.051 117 F HN 0.006 nan 8.300 nan 0.000 0.568 118 H N 0.261 119.392 119.070 0.101 0.000 2.508 118 H HA 0.504 5.060 4.556 -0.000 0.000 0.344 118 H C -0.261 175.058 175.328 -0.015 0.000 1.192 118 H CA -0.519 55.540 56.048 0.018 0.000 1.290 118 H CB 1.080 30.828 29.762 -0.024 0.000 1.571 118 H HN 0.051 nan 8.280 nan 0.000 0.555 119 Q N 1.160 120.994 119.800 0.057 0.000 2.289 119 Q HA 0.601 4.941 4.340 -0.000 0.000 0.270 119 Q C -1.392 174.616 176.000 0.014 0.000 1.038 119 Q CA -0.906 54.916 55.803 0.032 0.000 0.812 119 Q CB 2.012 30.755 28.738 0.009 0.000 1.300 119 Q HN 0.914 nan 8.270 nan 0.000 0.427 120 G N 1.111 109.960 108.800 0.082 0.000 2.387 120 G HA2 0.520 4.480 3.960 -0.000 0.000 0.294 120 G HA3 0.520 4.480 3.960 -0.000 0.000 0.294 120 G C -1.539 173.596 174.900 0.392 0.000 1.509 120 G CA -0.401 44.819 45.100 0.201 0.000 0.806 120 G HN 0.430 nan 8.290 nan 0.000 0.546 121 T N 0.904 115.802 114.554 0.574 0.000 3.143 121 T HA 0.523 4.873 4.350 -0.000 0.000 0.312 121 T C -0.685 174.227 174.700 0.353 0.000 0.986 121 T CA -0.351 61.992 62.100 0.405 0.000 1.024 121 T CB 0.999 70.000 68.868 0.220 0.000 1.030 121 T HN 0.470 nan 8.240 nan 0.000 0.448 122 L N 3.578 124.949 121.223 0.246 0.000 2.322 122 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 122 L C -0.720 176.267 176.870 0.196 0.000 1.014 122 L CA -1.171 53.697 54.840 0.046 0.000 0.815 122 L CB 1.775 43.693 42.059 -0.234 0.000 1.247 122 L HN 0.458 nan 8.230 nan 0.000 0.421 123 L N 5.073 126.367 121.223 0.118 0.000 2.272 123 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 123 L C -0.834 175.941 176.870 -0.159 0.000 1.032 123 L CA -0.089 54.666 54.840 -0.141 0.000 0.810 123 L CB 1.507 43.470 42.059 -0.160 0.000 1.205 123 L HN 0.255 nan 8.230 nan 0.000 0.422 124 V N 4.721 124.510 119.914 -0.209 0.000 2.513 124 V HA 0.971 5.091 4.120 -0.000 0.000 0.299 124 V C 0.089 176.104 176.094 -0.132 0.000 1.035 124 V CA -0.061 62.154 62.300 -0.143 0.000 0.889 124 V CB 1.073 32.815 31.823 -0.135 0.000 0.988 124 V HN 1.057 nan 8.190 nan 0.000 0.440 125 A N 5.407 128.162 122.820 -0.109 0.000 2.574 125 A HA 0.891 5.211 4.320 -0.000 0.000 0.297 125 A C -1.059 176.453 177.584 -0.121 0.000 1.062 125 A CA -0.677 51.310 52.037 -0.084 0.000 0.686 125 A CB 1.964 20.924 19.000 -0.067 0.000 1.285 125 A HN 0.638 nan 8.150 nan 0.000 0.403 126 M N 1.627 121.153 119.600 -0.122 0.000 2.598 126 M HA 0.630 5.110 4.480 -0.000 0.000 0.317 126 M C -0.903 175.415 176.300 0.030 0.000 1.201 126 M CA -0.248 54.983 55.300 -0.115 0.000 0.971 126 M CB 1.403 33.745 32.600 -0.430 0.000 1.657 126 M HN 0.587 nan 8.290 nan 0.000 0.470 127 I N 3.197 123.846 120.570 0.132 0.000 2.586 127 I HA 0.294 4.464 4.170 -0.000 0.000 0.288 127 I C -2.388 173.564 176.117 -0.275 0.000 1.147 127 I CA -1.742 59.361 61.300 -0.329 0.000 1.047 127 I CB 2.787 40.149 38.000 -1.064 0.000 1.244 127 I HN 0.308 nan 8.210 nan 0.000 0.429 128 P HA 0.034 nan 4.420 nan 0.000 0.271 128 P C -0.568 176.524 177.300 -0.347 0.000 1.218 128 P CA 0.150 62.844 63.100 -0.676 0.000 0.780 128 P CB 0.481 31.863 31.700 -0.530 0.000 0.901 129 E N 0.521 120.556 120.200 -0.276 0.000 1.484 129 E HA -0.271 4.079 4.350 -0.000 0.000 0.248 129 E C -0.039 176.515 176.600 -0.077 0.000 1.281 129 E CA 1.043 57.372 56.400 -0.119 0.000 0.833 129 E CB -1.919 27.736 29.700 -0.076 0.000 0.898 129 E HN 0.649 nan 8.360 nan 0.000 0.297 130 H N 1.926 120.848 119.070 -0.247 0.000 2.588 130 H HA 0.109 4.665 4.556 -0.000 0.000 0.223 130 H C 0.468 175.640 175.328 -0.260 0.000 1.804 130 H CA -0.382 55.488 56.048 -0.297 0.000 1.269 130 H CB 0.322 29.843 29.762 -0.402 0.000 1.670 130 H HN 0.317 nan 8.280 nan 0.000 0.539 131 Q N 3.437 123.154 119.800 -0.138 0.000 2.283 131 Q HA 0.056 4.396 4.340 -0.000 0.000 0.269 131 Q C -0.396 175.428 176.000 -0.293 0.000 1.187 131 Q CA -0.271 55.417 55.803 -0.191 0.000 0.922 131 Q CB 0.260 28.932 28.738 -0.110 0.000 1.323 131 Q HN 0.619 nan 8.270 nan 0.000 0.432 132 L N 2.066 123.064 121.223 -0.374 0.000 2.466 132 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 132 L C 0.226 176.991 176.870 -0.174 0.000 1.189 132 L CA -0.547 54.086 54.840 -0.346 0.000 0.813 132 L CB 0.589 42.435 42.059 -0.355 0.000 1.118 132 L HN 0.536 nan 8.230 nan 0.000 0.471 133 A N 0.563 123.308 122.820 -0.126 0.000 2.325 133 A HA 0.639 4.959 4.320 -0.000 0.000 0.333 133 A C -0.160 177.390 177.584 -0.056 0.000 1.155 133 A CA -0.491 51.495 52.037 -0.086 0.000 0.814 133 A CB 1.284 20.230 19.000 -0.090 0.000 1.206 133 A HN 0.707 nan 8.150 nan 0.000 0.482 134 S N 0.989 116.664 115.700 -0.042 0.000 2.562 134 S HA 0.488 4.958 4.470 -0.000 0.000 0.275 134 S C 1.039 175.626 174.600 -0.021 0.000 1.281 134 S CA -0.012 58.178 58.200 -0.017 0.000 1.045 134 S CB 1.408 64.608 63.200 0.000 0.000 0.962 134 S HN 1.689 nan 8.310 nan 0.000 0.503 135 A N 2.302 125.116 122.820 -0.010 0.000 2.125 135 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 135 A C 1.036 178.626 177.584 0.011 0.000 1.156 135 A CA 1.038 53.069 52.037 -0.009 0.000 0.671 135 A CB -0.308 18.691 19.000 -0.003 0.000 0.794 135 A HN 0.630 nan 8.150 nan 0.000 0.459 136 K N 0.082 120.496 120.400 0.024 0.000 2.182 136 K HA 0.292 4.612 4.320 -0.000 0.000 0.262 136 K C -0.608 176.046 176.600 0.090 0.000 0.957 136 K CA -0.587 55.732 56.287 0.054 0.000 0.842 136 K CB 0.965 33.491 32.500 0.044 0.000 1.099 136 K HN 0.599 nan 8.250 nan 0.000 0.438 137 H N 0.281 119.348 119.070 -0.005 0.000 2.871 137 H HA 0.372 4.928 4.556 -0.000 0.000 0.355 137 H C 0.600 175.926 175.328 -0.005 0.000 1.092 137 H CA 1.345 57.390 56.048 -0.006 0.000 1.420 137 H CB 0.541 30.301 29.762 -0.003 0.000 1.400 137 H HN 0.804 nan 8.280 nan 0.000 0.604 138 G N 1.090 109.982 108.800 0.154 0.000 2.278 138 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.265 138 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.265 138 G C -0.331 174.579 174.900 0.017 0.000 1.329 138 G CA -0.147 45.057 45.100 0.174 0.000 1.017 138 G HN 0.834 nan 8.290 nan 0.000 0.472 139 S N -0.932 114.786 115.700 0.029 0.000 2.650 139 S HA 0.470 4.940 4.470 -0.000 0.000 0.240 139 S C 0.292 174.896 174.600 0.007 0.000 1.007 139 S CA 0.447 58.649 58.200 0.004 0.000 0.984 139 S CB 0.710 63.917 63.200 0.012 0.000 0.910 139 S HN 1.271 nan 8.310 nan 0.000 0.509 140 V N 3.584 123.507 119.914 0.016 0.000 2.406 140 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 140 V C 0.795 176.895 176.094 0.010 0.000 1.043 140 V CA -0.608 61.703 62.300 0.017 0.000 0.915 140 V CB 0.375 32.214 31.823 0.026 0.000 0.988 140 V HN 0.551 nan 8.190 nan 0.000 0.466 141 T N 2.475 117.035 114.554 0.010 0.000 2.899 141 T HA 0.707 5.057 4.350 -0.000 0.000 0.284 141 T C 0.447 175.157 174.700 0.018 0.000 1.004 141 T CA -0.145 61.957 62.100 0.003 0.000 1.043 141 T CB 1.379 70.247 68.868 -0.000 0.000 1.013 141 T HN 1.126 nan 8.240 nan 0.000 0.518 142 A N 1.286 124.111 122.820 0.009 0.000 2.547 142 A HA 0.520 4.840 4.320 -0.000 0.000 0.233 142 A C 1.068 178.690 177.584 0.064 0.000 1.067 142 A CA -0.030 52.028 52.037 0.034 0.000 0.763 142 A CB -0.798 18.214 19.000 0.020 0.000 1.007 142 A HN 1.281 nan 8.150 nan 0.000 0.506 143 G N -0.959 107.896 108.800 0.092 0.000 2.572 143 G HA2 0.342 4.301 3.960 -0.000 0.000 0.261 143 G HA3 0.342 4.301 3.960 -0.000 0.000 0.261 143 G C 0.465 175.487 174.900 0.203 0.000 1.197 143 G CA 0.281 45.461 45.100 0.133 0.000 0.870 143 G HN 0.837 nan 8.290 nan 0.000 0.548 144 Y N 0.520 120.883 120.300 0.105 0.000 2.113 144 Y HA -0.095 4.455 4.550 -0.000 0.000 0.269 144 Y C 2.832 178.883 175.900 0.253 0.000 1.098 144 Y CA 1.997 60.193 58.100 0.159 0.000 1.083 144 Y CB -0.093 38.373 38.460 0.010 0.000 0.997 144 Y HN 0.434 nan 8.280 nan 0.000 0.476 145 K N 0.387 121.077 120.400 0.484 0.000 2.455 145 K HA -0.215 4.104 4.320 -0.000 0.000 0.200 145 K C 1.361 178.112 176.600 0.252 0.000 1.045 145 K CA 1.862 58.357 56.287 0.345 0.000 0.932 145 K CB -0.614 32.017 32.500 0.217 0.000 0.754 145 K HN 0.563 nan 8.250 nan 0.000 0.486 146 L N -2.795 118.568 121.223 0.234 0.000 2.731 146 L HA 0.163 4.503 4.340 -0.000 0.000 0.240 146 L C 1.511 178.534 176.870 0.254 0.000 1.120 146 L CA 0.083 55.036 54.840 0.189 0.000 0.913 146 L CB 0.186 42.331 42.059 0.143 0.000 1.213 146 L HN -0.107 nan 8.230 nan 0.000 0.515 147 T N -4.709 109.989 114.554 0.240 0.000 3.129 147 T HA 0.194 4.544 4.350 -0.000 0.000 0.267 147 T C 0.232 174.892 174.700 -0.066 0.000 1.018 147 T CA -0.108 62.100 62.100 0.179 0.000 0.903 147 T CB -0.387 68.442 68.868 -0.065 0.000 1.067 147 T HN 0.367 nan 8.240 nan 0.000 0.549 148 H N 1.134 120.260 119.070 0.093 0.000 2.587 148 H HA 0.329 4.885 4.556 -0.000 0.000 0.245 148 H C -1.784 173.616 175.328 0.119 0.000 1.238 148 H CA -1.548 54.541 56.048 0.067 0.000 0.963 148 H CB 0.796 30.549 29.762 -0.014 0.000 1.904 148 H HN 0.234 nan 8.280 nan 0.000 0.584 149 P HA -0.030 nan 4.420 nan 0.000 0.211 149 P C 0.992 178.367 177.300 0.125 0.000 1.179 149 P CA 1.895 65.042 63.100 0.078 0.000 0.910 149 P CB 0.593 32.234 31.700 -0.098 0.000 0.785 150 G N -1.062 107.837 108.800 0.165 0.000 2.318 150 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.367 150 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.367 150 G C 0.749 175.798 174.900 0.248 0.000 1.260 150 G CA 0.185 45.403 45.100 0.197 0.000 1.055 150 G HN 0.260 nan 8.290 nan 0.000 0.484 151 E N -0.074 120.257 120.200 0.218 0.000 2.086 151 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 151 E C 2.605 179.446 176.600 0.402 0.000 1.012 151 E CA 2.236 58.786 56.400 0.250 0.000 0.812 151 E CB -0.417 29.370 29.700 0.145 0.000 0.743 151 E HN 1.381 nan 8.360 nan 0.000 0.453 152 A N 2.017 124.981 122.820 0.240 0.000 2.042 152 A HA -0.023 4.297 4.320 -0.000 0.000 0.222 152 A C 1.531 179.114 177.584 -0.001 0.000 1.167 152 A CA 1.812 53.946 52.037 0.161 0.000 0.649 152 A CB -1.328 17.709 19.000 0.062 0.000 0.809 152 A HN 0.633 nan 8.150 nan 0.000 0.457 153 G N -1.807 106.874 108.800 -0.198 0.000 2.697 153 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.240 153 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.240 153 G C -0.148 174.309 174.900 -0.738 0.000 1.346 153 G CA 0.164 44.713 45.100 -0.918 0.000 0.887 153 G HN 0.834 nan 8.290 nan 0.000 0.569 154 R N -0.133 119.728 120.500 -1.064 0.000 2.836 154 R HA 0.549 4.889 4.340 -0.000 0.000 0.269 154 R C 0.507 176.328 176.300 -0.799 0.000 1.010 154 R CA 0.487 55.982 56.100 -1.009 0.000 0.930 154 R CB 1.658 30.904 30.300 -1.757 0.000 1.218 154 R HN 1.111 nan 8.270 nan 0.000 0.473 155 D N -0.101 120.001 120.400 -0.496 0.000 4.783 155 D HA -0.267 4.373 4.640 -0.000 0.000 0.147 155 D C 0.742 176.891 176.300 -0.251 0.000 0.672 155 D CA 2.912 56.749 54.000 -0.272 0.000 1.358 155 D CB -1.085 39.633 40.800 -0.138 0.000 0.855 155 D HN 0.451 nan 8.370 nan 0.000 0.544 156 V N -1.414 118.300 119.914 -0.334 0.000 0.451 156 V HA -0.227 3.893 4.120 -0.000 0.000 0.092 156 V C 0.707 176.537 176.094 -0.441 0.000 2.521 156 V CA 2.681 64.691 62.300 -0.482 0.000 3.704 156 V CB -1.673 30.014 31.823 -0.227 0.000 0.977 156 V HN 1.741 nan 8.190 nan 0.000 1.027 157 S N -0.137 115.406 115.700 -0.263 0.000 4.564 157 S HA 0.095 4.565 4.470 -0.000 0.000 0.093 157 S C -1.027 173.494 174.600 -0.131 0.000 0.829 157 S CA 0.607 58.699 58.200 -0.179 0.000 0.916 157 S CB -0.576 62.525 63.200 -0.166 0.000 0.437 157 S HN 0.991 nan 8.310 nan 0.000 0.808 158 Q N 0.879 120.607 119.800 -0.120 0.000 2.359 158 Q HA 0.769 5.109 4.340 -0.000 0.000 0.275 158 Q C -0.951 175.008 176.000 -0.067 0.000 1.082 158 Q CA -0.711 55.039 55.803 -0.089 0.000 0.849 158 Q CB 1.184 29.867 28.738 -0.092 0.000 1.377 158 Q HN 0.503 nan 8.270 nan 0.000 0.452 159 E N 1.119 121.288 120.200 -0.051 0.000 2.231 159 E HA 0.520 4.870 4.350 -0.000 0.000 0.277 159 E C -1.095 175.488 176.600 -0.029 0.000 0.999 159 E CA -0.160 56.219 56.400 -0.036 0.000 0.827 159 E CB 1.012 30.694 29.700 -0.030 0.000 1.101 159 E HN 0.557 nan 8.360 nan 0.000 0.393 160 R N 0.879 121.367 120.500 -0.020 0.000 2.741 160 R HA 0.359 4.699 4.340 -0.000 0.000 0.276 160 R C -1.287 175.011 176.300 -0.003 0.000 1.028 160 R CA -1.052 55.041 56.100 -0.011 0.000 0.865 160 R CB 0.135 30.426 30.300 -0.014 0.000 1.268 160 R HN 0.218 nan 8.270 nan 0.000 0.475 161 D N 0.606 121.007 120.400 0.003 0.000 2.493 161 D HA 0.215 4.854 4.640 -0.000 0.000 0.240 161 D C 0.618 176.923 176.300 0.010 0.000 1.142 161 D CA 0.466 54.470 54.000 0.007 0.000 0.872 161 D CB 0.981 41.787 40.800 0.011 0.000 1.173 161 D HN 0.654 nan 8.370 nan 0.000 0.467 162 A N 1.889 124.714 122.820 0.008 0.000 2.345 162 A HA 0.040 4.360 4.320 -0.000 0.000 0.225 162 A C 1.910 179.502 177.584 0.014 0.000 1.243 162 A CA -0.109 51.935 52.037 0.011 0.000 0.875 162 A CB 0.019 19.023 19.000 0.007 0.000 0.929 162 A HN 0.441 nan 8.150 nan 0.000 0.502 163 S N -0.374 115.334 115.700 0.014 0.000 2.461 163 S HA 0.125 4.594 4.470 -0.000 0.000 0.228 163 S C 0.628 175.241 174.600 0.022 0.000 1.005 163 S CA 0.185 58.394 58.200 0.016 0.000 0.942 163 S CB -0.358 62.850 63.200 0.013 0.000 0.776 163 S HN 0.285 nan 8.310 nan 0.000 0.514 164 L N 2.835 124.073 121.223 0.025 0.000 2.349 164 L HA 0.354 4.694 4.340 -0.000 0.000 0.275 164 L C 0.570 177.462 176.870 0.037 0.000 1.115 164 L CA 0.262 55.123 54.840 0.035 0.000 0.820 164 L CB 0.545 42.627 42.059 0.040 0.000 1.135 164 L HN 0.240 nan 8.230 nan 0.000 0.445 165 R N 2.070 122.596 120.500 0.044 0.000 3.641 165 R HA 0.102 4.442 4.340 -0.000 0.000 0.189 165 R C -0.147 176.185 176.300 0.053 0.000 1.706 165 R CA -0.277 55.849 56.100 0.044 0.000 1.311 165 R CB -0.438 29.890 30.300 0.047 0.000 1.330 165 R HN 0.394 nan 8.270 nan 0.000 0.727 166 Q N 2.982 122.811 119.800 0.048 0.000 2.267 166 Q HA 0.227 4.567 4.340 -0.000 0.000 0.255 166 Q C -2.088 173.943 176.000 0.050 0.000 0.923 166 Q CA -2.144 53.692 55.803 0.055 0.000 0.925 166 Q CB 1.035 29.796 28.738 0.039 0.000 1.195 166 Q HN 0.174 nan 8.270 nan 0.000 0.417 167 P HA 0.040 nan 4.420 nan 0.000 0.286 167 P C -0.912 176.415 177.300 0.045 0.000 1.293 167 P CA -0.475 62.666 63.100 0.069 0.000 0.770 167 P CB 0.663 32.449 31.700 0.143 0.000 1.206 168 S N -0.244 115.463 115.700 0.012 0.000 2.439 168 S HA 0.091 4.561 4.470 -0.000 0.000 0.282 168 S C 0.756 175.272 174.600 -0.141 0.000 1.170 168 S CA -0.468 57.686 58.200 -0.077 0.000 1.054 168 S CB -0.909 62.220 63.200 -0.119 0.000 0.956 168 S HN 0.205 nan 8.310 nan 0.000 0.490 169 D N 2.970 123.279 120.400 -0.153 0.000 2.355 169 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 169 D C -0.414 175.655 176.300 -0.386 0.000 1.004 169 D CA 0.370 54.262 54.000 -0.181 0.000 0.880 169 D CB 0.135 40.882 40.800 -0.088 0.000 0.911 169 D HN 0.566 nan 8.370 nan 0.000 0.528 170 D N 0.285 120.423 120.400 -0.436 0.000 2.382 170 D HA -0.029 4.611 4.640 -0.000 0.000 0.259 170 D C 1.213 177.048 176.300 -0.775 0.000 1.224 170 D CA 0.119 53.870 54.000 -0.414 0.000 0.894 170 D CB 1.295 41.916 40.800 -0.299 0.000 1.127 170 D HN -0.105 nan 8.370 nan 0.000 0.487 171 S N 4.514 119.981 115.700 -0.389 0.000 2.355 171 S HA -0.076 4.394 4.470 -0.000 0.000 0.216 171 S C 2.034 176.735 174.600 0.169 0.000 1.037 171 S CA 0.146 58.278 58.200 -0.113 0.000 0.955 171 S CB -0.442 62.849 63.200 0.152 0.000 0.877 171 S HN 0.747 nan 8.310 nan 0.000 0.488 172 W N 1.522 122.864 121.300 0.069 0.000 2.336 172 W HA -0.052 4.608 4.660 -0.000 0.000 0.277 172 W C 1.078 177.656 176.519 0.099 0.000 1.211 172 W CA 0.411 57.809 57.345 0.088 0.000 1.187 172 W CB -0.780 28.708 29.460 0.048 0.000 1.132 172 W HN 0.330 nan 8.180 nan 0.000 0.562 173 L N 1.466 122.307 121.223 -0.637 0.000 2.607 173 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 173 L C 0.899 177.687 176.870 -0.137 0.000 1.123 173 L CA 0.382 54.840 54.840 -0.636 0.000 0.890 173 L CB -0.642 40.816 42.059 -1.002 0.000 1.103 173 L HN 0.012 nan 8.230 nan 0.000 0.468 174 N N -0.159 118.616 118.700 0.126 0.000 2.948 174 N HA -0.273 4.467 4.740 -0.000 0.000 0.239 174 N C 0.609 176.492 175.510 0.621 0.000 0.954 174 N CA 1.297 54.581 53.050 0.390 0.000 0.941 174 N CB -1.149 37.459 38.487 0.200 0.000 1.101 174 N HN 0.430 nan 8.380 nan 0.000 0.579 175 F N -2.298 117.588 119.950 -0.106 0.000 2.666 175 F HA -0.372 4.155 4.527 -0.000 0.000 0.458 175 F C 1.176 176.843 175.800 -0.221 0.000 0.561 175 F CA 1.526 59.434 58.000 -0.154 0.000 1.129 175 F CB -1.561 37.333 39.000 -0.176 0.000 1.751 175 F HN 0.365 nan 8.300 nan 0.000 0.275 176 D N -0.382 120.043 120.400 0.041 0.000 2.500 176 D HA 0.409 5.049 4.640 -0.000 0.000 0.218 176 D C 1.150 177.428 176.300 -0.036 0.000 1.140 176 D CA 0.617 54.598 54.000 -0.032 0.000 0.830 176 D CB 0.918 41.721 40.800 0.003 0.000 1.055 176 D HN 0.542 nan 8.370 nan 0.000 0.512 177 G N 0.783 109.540 108.800 -0.072 0.000 2.417 177 G HA2 -0.074 3.885 3.960 -0.000 0.000 0.291 177 G HA3 -0.074 3.885 3.960 -0.000 0.000 0.291 177 G C -0.016 174.839 174.900 -0.076 0.000 1.094 177 G CA 0.193 45.212 45.100 -0.134 0.000 1.146 177 G HN 0.897 nan 8.290 nan 0.000 0.519 178 T N -1.547 112.976 114.554 -0.051 0.000 3.170 178 T HA 0.544 4.894 4.350 -0.000 0.000 0.315 178 T C 0.158 174.866 174.700 0.014 0.000 0.967 178 T CA -0.927 61.178 62.100 0.008 0.000 1.024 178 T CB 1.219 70.134 68.868 0.079 0.000 1.018 178 T HN 0.804 nan 8.240 nan 0.000 0.449 179 L N 3.786 125.024 121.223 0.025 0.000 2.810 179 L HA -0.012 4.328 4.340 -0.000 0.000 0.279 179 L C 0.898 177.841 176.870 0.121 0.000 1.144 179 L CA -0.402 54.496 54.840 0.096 0.000 0.998 179 L CB -0.239 41.905 42.059 0.141 0.000 1.342 179 L HN 0.672 nan 8.230 nan 0.000 0.473 180 L N 4.478 125.791 121.223 0.151 0.000 2.615 180 L HA 0.281 4.621 4.340 -0.000 0.000 0.284 180 L C 1.027 177.984 176.870 0.145 0.000 1.237 180 L CA 1.531 56.468 54.840 0.163 0.000 0.905 180 L CB 0.376 42.566 42.059 0.219 0.000 1.149 180 L HN 0.783 nan 8.230 nan 0.000 0.499 181 G N 2.842 111.702 108.800 0.101 0.000 2.296 181 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.188 181 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.188 181 G C 0.670 175.602 174.900 0.054 0.000 1.000 181 G CA 0.187 45.343 45.100 0.092 0.000 0.672 181 G HN 0.641 nan 8.290 nan 0.000 0.483 182 N N -0.122 118.606 118.700 0.047 0.000 2.171 182 N HA 0.221 4.960 4.740 -0.000 0.000 0.212 182 N C 1.633 177.129 175.510 -0.024 0.000 1.184 182 N CA 0.148 53.204 53.050 0.010 0.000 0.888 182 N CB 0.518 39.015 38.487 0.016 0.000 1.038 182 N HN 0.328 nan 8.380 nan 0.000 0.517 183 L N 0.570 121.810 121.223 0.028 0.000 2.362 183 L HA 0.097 4.437 4.340 -0.000 0.000 0.219 183 L C 1.179 178.045 176.870 -0.007 0.000 1.134 183 L CA 1.023 55.928 54.840 0.108 0.000 0.807 183 L CB -0.324 41.794 42.059 0.098 0.000 0.927 183 L HN -0.023 nan 8.230 nan 0.000 0.447 184 L N -0.805 120.334 121.223 -0.141 0.000 2.549 184 L HA -0.126 4.214 4.340 -0.000 0.000 0.230 184 L C 2.099 178.983 176.870 0.024 0.000 1.162 184 L CA 1.040 55.700 54.840 -0.300 0.000 0.834 184 L CB -0.884 41.007 42.059 -0.281 0.000 0.947 184 L HN 0.298 nan 8.230 nan 0.000 0.452 185 I N -1.824 118.701 120.570 -0.074 0.000 2.500 185 I HA -0.084 4.086 4.170 -0.000 0.000 0.252 185 I C 0.977 177.010 176.117 -0.140 0.000 1.142 185 I CA 0.520 61.728 61.300 -0.153 0.000 1.451 185 I CB 0.034 37.841 38.000 -0.321 0.000 1.093 185 I HN -0.095 nan 8.210 nan 0.000 0.430 186 F N 1.696 121.698 119.950 0.086 0.000 2.380 186 F HA 0.327 4.853 4.527 -0.000 0.000 0.325 186 F C -1.811 174.026 175.800 0.062 0.000 1.136 186 F CA -2.300 55.744 58.000 0.073 0.000 1.171 186 F CB -0.528 38.483 39.000 0.017 0.000 1.230 186 F HN -0.159 nan 8.300 nan 0.000 0.554 187 P HA 0.055 nan 4.420 nan 0.000 0.263 187 P C -0.924 176.372 177.300 -0.006 0.000 1.195 187 P CA 0.593 63.639 63.100 -0.090 0.000 0.762 187 P CB 0.252 31.747 31.700 -0.341 0.000 0.799 188 H N 1.471 120.462 119.070 -0.130 0.000 2.950 188 H HA 0.615 5.171 4.556 -0.000 0.000 0.272 188 H C -1.525 173.703 175.328 -0.167 0.000 1.495 188 H CA -0.879 55.066 56.048 -0.171 0.000 1.183 188 H CB 1.426 31.067 29.762 -0.202 0.000 1.867 188 H HN 0.521 nan 8.280 nan 0.000 0.597 189 Q N 0.060 119.827 119.800 -0.056 0.000 3.011 189 Q HA 0.400 4.740 4.340 -0.000 0.000 0.299 189 Q C -2.085 173.841 176.000 -0.124 0.000 0.891 189 Q CA -0.837 54.941 55.803 -0.041 0.000 0.792 189 Q CB 1.317 30.035 28.738 -0.032 0.000 1.601 189 Q HN 0.357 nan 8.270 nan 0.000 0.462 190 F N 0.078 120.090 119.950 0.104 0.000 2.631 190 F HA 0.691 5.218 4.527 -0.000 0.000 0.350 190 F C 0.230 176.058 175.800 0.045 0.000 1.080 190 F CA -1.155 56.890 58.000 0.075 0.000 1.026 190 F CB 1.542 40.598 39.000 0.093 0.000 1.347 190 F HN 0.394 nan 8.300 nan 0.000 0.501 191 I N 1.439 122.185 120.570 0.294 0.000 2.782 191 I HA 0.150 4.320 4.170 -0.000 0.000 0.279 191 I C -0.946 175.309 176.117 0.230 0.000 1.247 191 I CA -0.159 61.255 61.300 0.190 0.000 1.062 191 I CB 0.677 38.745 38.000 0.114 0.000 1.421 191 I HN 0.597 nan 8.210 nan 0.000 0.558 192 N N 4.688 123.499 118.700 0.185 0.000 2.448 192 N HA 0.221 4.961 4.740 -0.000 0.000 0.250 192 N C 1.224 176.809 175.510 0.124 0.000 1.136 192 N CA -0.347 52.788 53.050 0.141 0.000 0.953 192 N CB 0.833 39.358 38.487 0.064 0.000 1.251 192 N HN 0.566 nan 8.380 nan 0.000 0.502 193 L N 2.792 124.109 121.223 0.157 0.000 2.563 193 L HA -0.209 4.131 4.340 -0.000 0.000 0.230 193 L C 2.037 178.946 176.870 0.065 0.000 1.162 193 L CA 1.195 56.104 54.840 0.116 0.000 0.812 193 L CB -0.349 41.785 42.059 0.125 0.000 0.935 193 L HN 0.637 nan 8.230 nan 0.000 0.451 194 R N -2.422 118.108 120.500 0.051 0.000 2.312 194 R HA 0.098 4.438 4.340 -0.000 0.000 0.205 194 R C 1.472 177.779 176.300 0.012 0.000 0.904 194 R CA 0.776 56.886 56.100 0.017 0.000 1.052 194 R CB -0.002 30.300 30.300 0.003 0.000 1.014 194 R HN 0.205 nan 8.270 nan 0.000 0.503 195 S N -1.680 114.038 115.700 0.029 0.000 3.448 195 S HA 0.180 4.650 4.470 -0.000 0.000 0.254 195 S C 0.461 175.082 174.600 0.036 0.000 1.102 195 S CA -0.566 57.650 58.200 0.026 0.000 0.797 195 S CB -0.471 62.742 63.200 0.023 0.000 0.891 195 S HN 0.125 nan 8.310 nan 0.000 0.474 196 N N 2.225 120.957 118.700 0.053 0.000 2.317 196 N HA 0.358 5.098 4.740 -0.000 0.000 0.245 196 N C 0.381 175.922 175.510 0.051 0.000 1.294 196 N CA 0.533 53.618 53.050 0.059 0.000 0.924 196 N CB 0.824 39.364 38.487 0.087 0.000 1.186 196 N HN 0.521 nan 8.380 nan 0.000 0.495 197 N N -2.038 116.687 118.700 0.040 0.000 2.072 197 N HA 0.121 4.861 4.740 -0.000 0.000 0.246 197 N C -1.014 174.486 175.510 -0.016 0.000 1.215 197 N CA -0.130 52.933 53.050 0.022 0.000 0.799 197 N CB 0.379 38.879 38.487 0.022 0.000 1.407 197 N HN 0.390 nan 8.380 nan 0.000 0.489 198 S N -0.606 115.077 115.700 -0.028 0.000 2.840 198 S HA 0.893 5.363 4.470 -0.000 0.000 0.307 198 S C -1.561 173.003 174.600 -0.060 0.000 1.180 198 S CA -0.467 57.660 58.200 -0.122 0.000 0.846 198 S CB 1.724 64.871 63.200 -0.090 0.000 1.233 198 S HN 0.307 nan 8.310 nan 0.000 0.548 199 A N 0.803 123.557 122.820 -0.109 0.000 2.513 199 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 199 A C -1.173 176.396 177.584 -0.024 0.000 1.052 199 A CA -0.685 51.320 52.037 -0.053 0.000 0.714 199 A CB 1.211 20.164 19.000 -0.078 0.000 1.279 199 A HN 0.627 nan 8.150 nan 0.000 0.397 200 T N 3.144 117.710 114.554 0.021 0.000 2.864 200 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 200 T C -0.566 174.106 174.700 -0.047 0.000 1.011 200 T CA -0.374 61.754 62.100 0.045 0.000 0.975 200 T CB 0.615 69.549 68.868 0.110 0.000 0.962 200 T HN 0.486 nan 8.240 nan 0.000 0.448 201 L N 4.145 125.308 121.223 -0.100 0.000 2.329 201 L HA 0.640 4.980 4.340 -0.000 0.000 0.279 201 L C -0.484 176.255 176.870 -0.217 0.000 1.014 201 L CA -1.026 53.701 54.840 -0.188 0.000 0.814 201 L CB 1.722 43.635 42.059 -0.243 0.000 1.257 201 L HN 0.534 nan 8.230 nan 0.000 0.424 202 I N 3.350 123.752 120.570 -0.281 0.000 2.545 202 I HA 0.516 4.686 4.170 -0.000 0.000 0.292 202 I C -0.777 175.092 176.117 -0.413 0.000 1.040 202 I CA -0.641 60.435 61.300 -0.373 0.000 1.068 202 I CB 2.626 40.333 38.000 -0.488 0.000 1.251 202 I HN 0.217 nan 8.210 nan 0.000 0.424 203 V N 8.275 127.934 119.914 -0.425 0.000 2.752 203 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 203 V C -2.201 173.780 176.094 -0.187 0.000 1.133 203 V CA -1.375 60.684 62.300 -0.403 0.000 0.919 203 V CB 3.162 34.483 31.823 -0.836 0.000 1.026 203 V HN 0.570 nan 8.190 nan 0.000 0.429 204 P HA 0.082 nan 4.420 nan 0.000 0.288 204 P C -1.145 176.339 177.300 0.307 0.000 1.291 204 P CA -0.229 62.934 63.100 0.105 0.000 0.766 204 P CB 0.741 32.555 31.700 0.191 0.000 1.242 205 Y N 0.955 121.302 120.300 0.079 0.000 2.477 205 Y HA 0.356 4.906 4.550 -0.000 0.000 0.349 205 Y C -0.122 175.816 175.900 0.062 0.000 0.977 205 Y CA -0.562 57.578 58.100 0.066 0.000 1.214 205 Y CB 0.150 38.544 38.460 -0.110 0.000 1.124 205 Y HN 0.131 nan 8.280 nan 0.000 0.521 206 V N 4.701 124.396 119.914 -0.365 0.000 2.417 206 V HA 0.663 4.783 4.120 -0.000 0.000 0.291 206 V C -1.162 174.529 176.094 -0.672 0.000 1.024 206 V CA -0.468 61.593 62.300 -0.398 0.000 0.861 206 V CB 1.282 33.022 31.823 -0.139 0.000 0.985 206 V HN 0.943 nan 8.190 nan 0.000 0.436 207 N N 3.343 121.737 118.700 -0.511 0.000 4.091 207 N HA 0.463 5.203 4.740 -0.000 0.000 0.196 207 N C 0.344 175.752 175.510 -0.170 0.000 1.048 207 N CA 0.009 52.831 53.050 -0.380 0.000 1.120 207 N CB 1.612 39.727 38.487 -0.620 0.000 1.637 207 N HN 1.044 nan 8.380 nan 0.000 0.727 208 A N 1.554 124.323 122.820 -0.086 0.000 2.285 208 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 208 A C 0.574 178.158 177.584 -0.001 0.000 1.188 208 A CA 1.458 53.474 52.037 -0.036 0.000 0.707 208 A CB -1.011 17.975 19.000 -0.023 0.000 0.771 208 A HN 0.817 nan 8.150 nan 0.000 0.488 209 V N -5.275 114.649 119.914 0.017 0.000 2.760 209 V HA 0.501 4.621 4.120 -0.000 0.000 0.309 209 V C -1.765 174.412 176.094 0.138 0.000 1.077 209 V CA -1.544 60.792 62.300 0.059 0.000 0.910 209 V CB 1.929 33.787 31.823 0.057 0.000 1.008 209 V HN 0.075 nan 8.190 nan 0.000 0.424 210 P HA -0.110 nan 4.420 nan 0.000 0.218 210 P C 0.300 177.618 177.300 0.029 0.000 1.146 210 P CA 1.453 64.608 63.100 0.092 0.000 0.813 210 P CB 0.277 31.996 31.700 0.031 0.000 0.778 211 M N -0.929 118.674 119.600 0.004 0.000 2.296 211 M HA 0.236 4.716 4.480 -0.000 0.000 0.268 211 M C -1.031 175.227 176.300 -0.070 0.000 1.048 211 M CA -0.544 54.673 55.300 -0.138 0.000 0.966 211 M CB 2.884 35.353 32.600 -0.218 0.000 1.912 211 M HN -0.256 nan 8.290 nan 0.000 0.484 212 D N 0.619 121.020 120.400 0.002 0.000 2.569 212 D HA 0.393 5.033 4.640 -0.000 0.000 0.266 212 D C -0.687 175.555 176.300 -0.096 0.000 1.164 212 D CA -0.129 53.870 54.000 -0.002 0.000 1.071 212 D CB 2.062 42.933 40.800 0.118 0.000 1.183 212 D HN 0.464 nan 8.370 nan 0.000 0.613 213 S N 0.730 116.414 115.700 -0.027 0.000 2.455 213 S HA 0.094 4.564 4.470 -0.000 0.000 0.278 213 S C 1.540 176.206 174.600 0.110 0.000 1.216 213 S CA -0.442 57.785 58.200 0.045 0.000 1.055 213 S CB -0.001 63.330 63.200 0.218 0.000 0.939 213 S HN 0.309 nan 8.310 nan 0.000 0.494 214 M N 4.982 124.633 119.600 0.084 0.000 2.557 214 M HA 0.002 4.482 4.480 -0.000 0.000 0.259 214 M C 1.096 177.460 176.300 0.108 0.000 1.086 214 M CA 1.003 56.362 55.300 0.099 0.000 1.096 214 M CB -0.531 32.119 32.600 0.084 0.000 1.424 214 M HN 0.681 nan 8.290 nan 0.000 0.488 215 L N -0.984 120.310 121.223 0.117 0.000 2.269 215 L HA -0.012 4.328 4.340 -0.000 0.000 0.200 215 L C 2.460 179.499 176.870 0.283 0.000 1.069 215 L CA 0.368 55.295 54.840 0.145 0.000 0.804 215 L CB -0.394 41.697 42.059 0.053 0.000 0.987 215 L HN 0.222 nan 8.230 nan 0.000 0.468 216 R N -0.838 119.828 120.500 0.278 0.000 2.153 216 R HA 0.023 4.363 4.340 -0.000 0.000 0.218 216 R C 0.415 176.877 176.300 0.270 0.000 1.072 216 R CA 0.532 56.815 56.100 0.305 0.000 0.990 216 R CB -0.241 30.205 30.300 0.244 0.000 0.889 216 R HN 0.404 nan 8.270 nan 0.000 0.452 217 H N 0.677 119.823 119.070 0.127 0.000 2.547 217 H HA 0.321 4.877 4.556 -0.000 0.000 0.342 217 H C -1.012 174.346 175.328 0.051 0.000 1.048 217 H CA -0.568 55.517 56.048 0.062 0.000 1.204 217 H CB 0.998 30.791 29.762 0.051 0.000 1.493 217 H HN 0.013 nan 8.280 nan 0.000 0.511 218 N N 4.421 123.275 118.700 0.256 0.000 2.457 218 N HA 0.052 4.791 4.740 -0.000 0.000 0.250 218 N C 0.383 175.869 175.510 -0.040 0.000 0.982 218 N CA -0.573 52.508 53.050 0.052 0.000 0.941 218 N CB 1.057 39.526 38.487 -0.030 0.000 1.120 218 N HN 0.683 nan 8.380 nan 0.000 0.505 219 N N 1.500 120.073 118.700 -0.212 0.000 2.148 219 N HA -0.070 4.670 4.740 -0.000 0.000 0.186 219 N C -0.259 175.016 175.510 -0.392 0.000 1.031 219 N CA 0.936 53.741 53.050 -0.408 0.000 0.848 219 N CB 0.068 38.248 38.487 -0.510 0.000 1.005 219 N HN 0.450 nan 8.380 nan 0.000 0.427 220 W N 0.665 121.928 121.300 -0.062 0.000 2.469 220 W HA 0.489 5.149 4.660 -0.000 0.000 0.320 220 W C -0.413 176.031 176.519 -0.124 0.000 1.086 220 W CA -0.826 56.462 57.345 -0.095 0.000 1.211 220 W CB 1.392 30.804 29.460 -0.080 0.000 1.298 220 W HN -0.058 nan 8.180 nan 0.000 0.525 221 C N 6.163 125.559 119.300 0.159 0.000 2.431 221 C HA 0.772 5.232 4.460 -0.000 0.000 0.321 221 C C -1.001 173.995 174.990 0.009 0.000 1.202 221 C CA -0.826 58.205 59.018 0.020 0.000 1.398 221 C CB -0.457 27.229 27.740 -0.090 0.000 2.047 221 C HN 0.639 nan 8.230 nan 0.000 0.465 222 L N 7.223 128.472 121.223 0.044 0.000 2.346 222 L HA 0.921 5.260 4.340 -0.000 0.000 0.276 222 L C -1.045 175.896 176.870 0.119 0.000 1.006 222 L CA -0.067 54.794 54.840 0.035 0.000 0.817 222 L CB 1.909 43.989 42.059 0.035 0.000 1.272 222 L HN 0.535 nan 8.230 nan 0.000 0.421 223 V N 6.042 125.967 119.914 0.019 0.000 2.656 223 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 223 V C -0.492 175.635 176.094 0.054 0.000 1.051 223 V CA -0.537 61.788 62.300 0.042 0.000 0.893 223 V CB 1.773 33.512 31.823 -0.141 0.000 0.999 223 V HN 0.788 nan 8.190 nan 0.000 0.426 224 I N 4.855 125.502 120.570 0.130 0.000 2.447 224 I HA 0.719 4.889 4.170 -0.000 0.000 0.287 224 I C -1.478 174.762 176.117 0.204 0.000 1.023 224 I CA -0.462 60.864 61.300 0.044 0.000 1.083 224 I CB 1.392 39.320 38.000 -0.121 0.000 1.245 224 I HN 0.602 nan 8.210 nan 0.000 0.434 225 I N 8.610 129.274 120.570 0.157 0.000 2.478 225 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 225 I C -2.424 173.794 176.117 0.169 0.000 1.042 225 I CA -2.074 59.372 61.300 0.243 0.000 1.067 225 I CB 2.292 40.425 38.000 0.222 0.000 1.233 225 I HN 0.406 nan 8.210 nan 0.000 0.431 226 P HA 0.118 nan 4.420 nan 0.000 0.266 226 P C 0.130 177.553 177.300 0.205 0.000 1.215 226 P CA 0.102 63.269 63.100 0.112 0.000 0.763 226 P CB 1.387 33.157 31.700 0.118 0.000 0.806 227 I N 1.304 122.020 120.570 0.243 0.000 3.098 227 I HA 0.034 4.204 4.170 -0.000 0.000 0.241 227 I C 1.121 177.367 176.117 0.214 0.000 1.081 227 I CA 0.977 62.414 61.300 0.228 0.000 1.487 227 I CB -0.743 37.405 38.000 0.247 0.000 1.366 227 I HN 0.272 nan 8.210 nan 0.000 0.463 228 S N 3.685 119.528 115.700 0.239 0.000 2.429 228 S HA 0.361 4.831 4.470 -0.000 0.000 0.302 228 S C -2.382 172.403 174.600 0.308 0.000 1.115 228 S CA -1.566 56.757 58.200 0.205 0.000 1.095 228 S CB 0.762 64.044 63.200 0.136 0.000 0.987 228 S HN -0.037 nan 8.310 nan 0.000 0.474 229 P HA -0.034 nan 4.420 nan 0.000 0.264 229 P C -0.171 177.217 177.300 0.148 0.000 1.183 229 P CA -0.496 62.764 63.100 0.267 0.000 0.763 229 P CB 0.239 32.031 31.700 0.153 0.000 0.807 230 L N 4.903 126.153 121.223 0.044 0.000 2.559 230 L HA 0.019 4.359 4.340 -0.000 0.000 0.274 230 L C 0.481 177.257 176.870 -0.157 0.000 1.205 230 L CA 0.946 55.602 54.840 -0.307 0.000 0.907 230 L CB -0.778 40.764 42.059 -0.860 0.000 1.153 230 L HN 0.374 nan 8.230 nan 0.000 0.490 231 R N 3.519 123.934 120.500 -0.140 0.000 2.539 231 R HA 0.428 4.768 4.340 -0.000 0.000 0.295 231 R C -0.665 175.520 176.300 -0.191 0.000 1.138 231 R CA -0.229 55.799 56.100 -0.120 0.000 0.936 231 R CB 1.455 31.721 30.300 -0.056 0.000 1.182 231 R HN 0.904 nan 8.270 nan 0.000 0.459 232 S N 0.640 116.178 115.700 -0.270 0.000 2.801 232 S HA 0.470 4.940 4.470 -0.000 0.000 0.312 232 S C 0.233 174.717 174.600 -0.193 0.000 1.112 232 S CA -0.626 57.329 58.200 -0.408 0.000 0.943 232 S CB 2.063 64.776 63.200 -0.812 0.000 1.269 232 S HN 0.537 nan 8.310 nan 0.000 0.558 233 E N 0.069 120.170 120.200 -0.166 0.000 2.862 233 E HA 0.226 4.576 4.350 -0.000 0.000 0.204 233 E C 0.050 176.601 176.600 -0.081 0.000 0.966 233 E CA -0.048 56.299 56.400 -0.088 0.000 1.257 233 E CB 0.643 30.312 29.700 -0.052 0.000 1.053 233 E HN 0.840 nan 8.360 nan 0.000 0.487 234 T N -2.834 111.661 114.554 -0.097 0.000 2.862 234 T HA 0.293 4.643 4.350 -0.000 0.000 0.276 234 T C 0.530 175.211 174.700 -0.032 0.000 0.974 234 T CA -0.470 61.597 62.100 -0.055 0.000 0.966 234 T CB 1.347 70.202 68.868 -0.021 0.000 1.072 234 T HN -0.056 nan 8.240 nan 0.000 0.538 235 T N 1.191 115.737 114.554 -0.012 0.000 2.829 235 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 235 T C 1.037 175.748 174.700 0.018 0.000 0.970 235 T CA -0.263 61.837 62.100 0.001 0.000 1.168 235 T CB -0.532 68.338 68.868 0.004 0.000 0.911 235 T HN 0.648 nan 8.240 nan 0.000 0.535 236 S N 3.845 119.556 115.700 0.018 0.000 2.881 236 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 236 S C 1.935 176.572 174.600 0.063 0.000 0.965 236 S CA 0.246 58.470 58.200 0.040 0.000 0.998 236 S CB -0.187 63.028 63.200 0.025 0.000 0.795 236 S HN 0.785 nan 8.310 nan 0.000 0.518 237 S N 1.692 117.422 115.700 0.050 0.000 2.486 237 S HA 0.130 4.599 4.470 -0.000 0.000 0.220 237 S C 0.465 175.098 174.600 0.055 0.000 1.011 237 S CA -0.099 58.130 58.200 0.048 0.000 0.921 237 S CB -0.036 63.182 63.200 0.029 0.000 0.785 237 S HN 0.346 nan 8.310 nan 0.000 0.517 238 N N 2.390 121.128 118.700 0.063 0.000 2.415 238 N HA 0.292 5.032 4.740 -0.000 0.000 0.246 238 N C -0.743 174.823 175.510 0.093 0.000 1.078 238 N CA -0.108 52.985 53.050 0.071 0.000 0.942 238 N CB 0.845 39.390 38.487 0.098 0.000 1.140 238 N HN 0.586 nan 8.380 nan 0.000 0.501 239 I N 1.789 122.386 120.570 0.044 0.000 2.377 239 I HA 0.439 4.609 4.170 -0.000 0.000 0.293 239 I C -0.513 175.539 176.117 -0.108 0.000 0.987 239 I CA -0.867 60.410 61.300 -0.039 0.000 1.185 239 I CB 1.410 39.368 38.000 -0.069 0.000 1.341 239 I HN 0.156 nan 8.210 nan 0.000 0.455 240 V N 8.629 128.461 119.914 -0.137 0.000 2.305 240 V HA 0.640 4.760 4.120 -0.000 0.000 0.275 240 V C -2.416 173.666 176.094 -0.021 0.000 1.020 240 V CA -1.771 60.494 62.300 -0.058 0.000 0.811 240 V CB 0.712 32.514 31.823 -0.034 0.000 1.031 240 V HN 0.739 nan 8.190 nan 0.000 0.439 241 P HA 0.387 nan 4.420 nan 0.000 0.275 241 P C -0.551 176.806 177.300 0.095 0.000 1.270 241 P CA -0.140 62.961 63.100 0.002 0.000 0.791 241 P CB 1.064 32.745 31.700 -0.032 0.000 1.089 242 I N -0.709 119.895 120.570 0.058 0.000 2.571 242 I HA 0.235 4.405 4.170 -0.000 0.000 0.286 242 I C -0.559 175.496 176.117 -0.104 0.000 1.134 242 I CA -0.279 60.994 61.300 -0.045 0.000 1.052 242 I CB 2.150 40.049 38.000 -0.169 0.000 1.237 242 I HN 0.090 nan 8.210 nan 0.000 0.435 243 T N 5.318 119.779 114.554 -0.154 0.000 2.824 243 T HA 0.557 4.907 4.350 -0.000 0.000 0.282 243 T C -0.293 174.231 174.700 -0.293 0.000 0.993 243 T CA -0.503 61.487 62.100 -0.184 0.000 0.967 243 T CB 2.206 70.997 68.868 -0.129 0.000 0.960 243 T HN 0.180 nan 8.240 nan 0.000 0.441 244 V N 2.824 122.515 119.914 -0.372 0.000 2.483 244 V HA 0.675 4.795 4.120 -0.000 0.000 0.295 244 V C -0.044 175.847 176.094 -0.339 0.000 1.035 244 V CA -0.748 61.270 62.300 -0.471 0.000 0.896 244 V CB 1.779 33.093 31.823 -0.849 0.000 0.986 244 V HN 0.950 nan 8.190 nan 0.000 0.447 245 S N 5.068 120.606 115.700 -0.270 0.000 2.521 245 S HA 0.805 5.275 4.470 -0.000 0.000 0.295 245 S C -0.627 173.963 174.600 -0.017 0.000 1.098 245 S CA -0.499 57.598 58.200 -0.171 0.000 0.999 245 S CB 1.546 64.560 63.200 -0.310 0.000 1.034 245 S HN 0.558 nan 8.310 nan 0.000 0.483 246 I N 1.362 122.009 120.570 0.127 0.000 2.828 246 I HA 0.582 4.752 4.170 -0.000 0.000 0.302 246 I C -0.484 175.725 176.117 0.153 0.000 1.101 246 I CA -0.644 60.758 61.300 0.170 0.000 1.031 246 I CB 2.363 40.341 38.000 -0.036 0.000 1.231 246 I HN 0.557 nan 8.210 nan 0.000 0.427 247 S N 5.678 121.329 115.700 -0.082 0.000 2.774 247 S HA 0.523 4.993 4.470 -0.000 0.000 0.297 247 S C -2.698 171.707 174.600 -0.325 0.000 1.143 247 S CA -1.454 56.479 58.200 -0.444 0.000 1.090 247 S CB 1.157 63.705 63.200 -1.086 0.000 1.019 247 S HN 0.225 nan 8.310 nan 0.000 0.482 248 P HA 0.230 nan 4.420 nan 0.000 0.268 248 P C -0.754 176.317 177.300 -0.381 0.000 1.208 248 P CA 0.014 62.863 63.100 -0.418 0.000 0.777 248 P CB 0.365 31.761 31.700 -0.507 0.000 0.875 249 M N 0.823 120.179 119.600 -0.407 0.000 2.446 249 M HA 0.226 4.706 4.480 -0.000 0.000 0.294 249 M C -0.174 175.917 176.300 -0.347 0.000 1.158 249 M CA -0.605 54.501 55.300 -0.324 0.000 0.899 249 M CB 1.968 34.371 32.600 -0.329 0.000 1.687 249 M HN 0.357 nan 8.290 nan 0.000 0.455 250 C N 1.763 120.897 119.300 -0.276 0.000 4.165 250 C HA -0.146 4.314 4.460 -0.000 0.000 0.299 250 C C 1.134 175.618 174.990 -0.843 0.000 1.445 250 C CA 0.387 59.040 59.018 -0.609 0.000 2.029 250 C CB -3.295 24.182 27.740 -0.439 0.000 1.288 250 C HN 0.949 nan 8.230 nan 0.000 0.752 251 A N 0.216 122.702 122.820 -0.557 0.000 2.483 251 A HA 0.508 4.827 4.320 -0.000 0.000 0.238 251 A C 0.217 177.345 177.584 -0.759 0.000 1.070 251 A CA 0.734 52.421 52.037 -0.583 0.000 0.770 251 A CB 0.357 19.218 19.000 -0.232 0.000 1.008 251 A HN 0.743 nan 8.150 nan 0.000 0.497 252 E N 0.141 119.782 120.200 -0.932 0.000 2.335 252 E HA 0.603 4.953 4.350 -0.000 0.000 0.280 252 E C -1.880 174.161 176.600 -0.931 0.000 0.918 252 E CA -0.361 55.608 56.400 -0.718 0.000 0.765 252 E CB 1.135 30.494 29.700 -0.567 0.000 1.218 252 E HN 0.507 nan 8.360 nan 0.000 0.425 253 F N 0.980 120.742 119.950 -0.314 0.000 2.650 253 F HA 0.737 5.263 4.527 -0.000 0.000 0.320 253 F C -0.085 175.507 175.800 -0.348 0.000 1.091 253 F CA -0.385 57.369 58.000 -0.410 0.000 0.962 253 F CB 2.294 40.865 39.000 -0.715 0.000 1.363 253 F HN 0.442 nan 8.300 nan 0.000 0.482 254 S N -0.456 115.243 115.700 -0.002 0.000 2.712 254 S HA 0.513 4.982 4.470 -0.000 0.000 0.279 254 S C -0.606 174.177 174.600 0.305 0.000 1.025 254 S CA -0.382 57.910 58.200 0.154 0.000 0.861 254 S CB 0.888 64.120 63.200 0.053 0.000 1.091 254 S HN 2.227 nan 8.310 nan 0.000 0.457 255 G N 0.346 109.335 108.800 0.314 0.000 2.638 255 G HA2 0.390 4.350 3.960 -0.000 0.000 0.269 255 G HA3 0.390 4.350 3.960 -0.000 0.000 0.269 255 G C 0.373 175.428 174.900 0.257 0.000 1.141 255 G CA 0.031 45.302 45.100 0.285 0.000 1.081 255 G HN 1.944 nan 8.290 nan 0.000 0.527 256 A N 0.255 123.188 122.820 0.187 0.000 2.425 256 A HA 0.991 5.311 4.320 -0.000 0.000 0.242 256 A C 0.831 178.407 177.584 -0.014 0.000 1.077 256 A CA 1.390 53.394 52.037 -0.055 0.000 0.781 256 A CB 0.568 19.585 19.000 0.029 0.000 1.020 256 A HN 2.421 nan 8.150 nan 0.000 0.494 257 R N -1.025 119.455 120.500 -0.032 0.000 3.431 257 R HA 0.549 4.888 4.340 -0.000 0.000 0.267 257 R C 0.650 176.983 176.300 0.054 0.000 0.910 257 R CA 0.062 56.171 56.100 0.016 0.000 0.782 257 R CB -0.670 29.634 30.300 0.006 0.000 1.663 257 R HN 1.437 nan 8.270 nan 0.000 0.451 258 A N 0.794 123.625 122.820 0.018 0.000 2.934 258 A HA 0.088 4.408 4.320 -0.000 0.000 0.186 258 A C 0.232 177.765 177.584 -0.085 0.000 0.968 258 A CA 2.309 54.347 52.037 0.001 0.000 1.058 258 A CB -0.653 18.327 19.000 -0.032 0.000 0.780 258 A HN 0.818 nan 8.150 nan 0.000 0.567 259 K N -2.403 117.862 120.400 -0.225 0.000 2.688 259 K HA 0.203 4.523 4.320 -0.000 0.000 0.270 259 K C -0.987 175.486 176.600 -0.212 0.000 1.013 259 K CA -0.188 55.812 56.287 -0.478 0.000 0.924 259 K CB 0.271 32.284 32.500 -0.812 0.000 1.378 259 K HN 0.555 nan 8.250 nan 0.000 0.402 260 N N 1.402 120.046 118.700 -0.094 0.000 2.271 260 N HA 0.467 5.207 4.740 -0.000 0.000 0.276 260 N C -0.622 174.901 175.510 0.021 0.000 1.292 260 N CA 0.063 53.135 53.050 0.037 0.000 0.934 260 N CB 0.216 38.783 38.487 0.133 0.000 1.037 260 N HN 0.476 nan 8.380 nan 0.000 0.483 261 I N -1.135 119.498 120.570 0.106 0.000 2.802 261 I HA 0.256 4.425 4.170 -0.000 0.000 0.298 261 I C -1.171 175.001 176.117 0.092 0.000 1.176 261 I CA -0.883 60.422 61.300 0.008 0.000 1.025 261 I CB 1.581 39.563 38.000 -0.031 0.000 1.243 261 I HN 0.481 nan 8.210 nan 0.000 0.424 262 K N 5.214 125.572 120.400 -0.070 0.000 2.219 262 K HA 0.537 4.857 4.320 -0.000 0.000 0.258 262 K C -0.661 175.964 176.600 0.043 0.000 1.008 262 K CA -0.383 55.893 56.287 -0.020 0.000 0.928 262 K CB 0.862 33.271 32.500 -0.151 0.000 0.983 262 K HN 0.577 nan 8.250 nan 0.000 0.484 263 Q N 0.000 119.859 119.800 0.098 0.000 2.315 263 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 263 Q CA 0.000 55.846 55.803 0.072 0.000 1.022 263 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 263 Q HN 0.000 nan 8.270 nan 0.000 0.481