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 2hwe_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 2.288 122.795 120.500 0.011 0.000 2.080 12 R HA 0.213 4.553 4.340 -0.000 0.000 0.222 12 R C 1.001 177.310 176.300 0.014 0.000 1.107 12 R CA 0.192 56.301 56.100 0.015 0.000 0.980 12 R CB -0.355 29.956 30.300 0.018 0.000 0.879 12 R HN 0.412 nan 8.270 nan 0.000 0.439 13 I N 2.505 123.081 120.570 0.010 0.000 3.017 13 I HA -0.153 4.017 4.170 -0.000 0.000 0.310 13 I C 0.506 176.625 176.117 0.003 0.000 1.220 13 I CA 0.966 62.270 61.300 0.007 0.000 1.450 13 I CB 0.031 38.032 38.000 0.003 0.000 1.317 13 I HN 0.369 nan 8.210 nan 0.000 0.570 14 M N 5.647 125.244 119.600 -0.004 0.000 2.484 14 M HA 0.406 4.886 4.480 -0.000 0.000 0.289 14 M C -1.418 174.862 176.300 -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 35.118 32.600 -0.011 0.000 1.712 14 M HN 0.652 nan 8.290 nan 0.000 0.462 15 Q N 3.586 123.370 119.800 -0.026 0.000 2.337 15 Q HA 0.760 5.099 4.340 -0.000 0.000 0.270 15 Q C -2.239 173.755 176.000 -0.011 0.000 1.043 15 Q CA -0.514 55.273 55.803 -0.027 0.000 0.794 15 Q CB 2.172 30.903 28.738 -0.011 0.000 1.281 15 Q HN 0.822 nan 8.270 nan 0.000 0.446 16 I N 2.390 122.957 120.570 -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 60.526 61.300 0.061 0.000 1.043 16 I CB 2.634 40.694 38.000 0.101 0.000 1.239 16 I HN 0.691 nan 8.210 nan 0.000 0.420 17 T N 4.538 119.135 114.554 0.071 0.000 2.879 17 T HA 0.521 4.871 4.350 -0.000 0.000 0.290 17 T C 0.046 174.739 174.700 -0.012 0.000 0.993 17 T CA -0.385 61.748 62.100 0.055 0.000 0.975 17 T CB 1.630 70.519 68.868 0.035 0.000 0.981 17 T HN 0.559 nan 8.240 nan 0.000 0.439 18 R N 2.986 123.451 120.500 -0.059 0.000 2.320 18 R HA 0.465 4.805 4.340 -0.000 0.000 0.193 18 R C 1.439 177.648 176.300 -0.151 0.000 0.885 18 R CA 1.151 57.122 56.100 -0.216 0.000 1.085 18 R CB -0.166 29.765 30.300 -0.616 0.000 1.253 18 R HN 0.764 nan 8.270 nan 0.000 0.636 19 G N -0.329 108.418 108.800 -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 -0.276 174.617 174.900 -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 4.856 4.640 -0.000 0.000 0.214 20 D C 0.888 177.209 176.300 0.036 0.000 1.063 20 D CA 0.191 54.205 54.000 0.023 0.000 0.847 20 D CB 0.570 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 -0.802 114.925 115.700 0.046 0.000 2.501 21 S HA 0.767 5.237 4.470 -0.000 0.000 0.301 21 S C -0.129 174.543 174.600 0.120 0.000 1.096 21 S CA -0.602 57.650 58.200 0.088 0.000 1.063 21 S CB 2.300 65.586 63.200 0.144 0.000 1.042 21 S HN -0.115 nan 8.310 nan 0.000 0.494 22 T N 2.554 117.171 114.554 0.104 0.000 2.900 22 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 22 T C -0.852 173.854 174.700 0.011 0.000 1.142 22 T CA -0.579 61.573 62.100 0.087 0.000 1.007 22 T CB 1.042 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 2.148 122.689 120.570 -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 -0.766 60.424 61.300 -0.182 0.000 1.048 23 I CB 2.345 40.069 38.000 -0.459 0.000 1.239 23 I HN 0.795 nan 8.210 nan 0.000 0.421 24 S N 2.818 118.449 115.700 -0.115 0.000 2.634 24 S HA 0.738 5.208 4.470 -0.000 0.000 0.296 24 S C -0.716 173.856 174.600 -0.047 0.000 1.104 24 S CA -0.705 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 0.246 115.933 115.700 -0.022 0.000 2.446 25 S HA 0.290 4.759 4.470 -0.000 0.000 0.230 25 S C -0.893 173.717 174.600 0.017 0.000 1.051 25 S CA -0.553 57.662 58.200 0.025 0.000 1.113 25 S CB 0.690 63.927 63.200 0.061 0.000 1.184 25 S HN 0.704 nan 8.310 nan 0.000 0.435 26 D N 2.169 122.578 120.400 0.014 0.000 2.407 26 D HA 0.113 4.753 4.640 -0.000 0.000 0.234 26 D C -0.038 176.271 176.300 0.015 0.000 1.029 26 D CA 1.147 55.153 54.000 0.011 0.000 0.937 26 D CB 0.207 41.012 40.800 0.007 0.000 0.882 26 D HN 0.473 nan 8.370 nan 0.000 0.531 27 D N -0.894 119.520 120.400 0.023 0.000 2.769 27 D HA 0.305 4.945 4.640 -0.000 0.000 0.219 27 D C -1.200 175.123 176.300 0.038 0.000 1.245 27 D CA -0.502 53.514 54.000 0.026 0.000 0.801 27 D CB 2.154 42.968 40.800 0.023 0.000 1.598 27 D HN -0.117 nan 8.370 nan 0.000 0.485 28 V N -1.266 118.671 119.914 0.038 0.000 3.307 28 V HA 0.890 5.010 4.120 -0.000 0.000 0.283 28 V C -1.916 174.203 176.094 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 0.696 nan 8.190 nan 0.000 0.468 29 A N 2.060 124.908 122.820 0.046 0.000 2.431 29 A HA 0.732 5.051 4.320 -0.000 0.000 0.318 29 A C 0.316 177.920 177.584 0.034 0.000 1.330 29 A CA 0.213 52.277 52.037 0.044 0.000 0.804 29 A CB -0.428 18.608 19.000 0.059 0.000 1.135 29 A HN 1.731 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 0.266 175.792 175.510 0.026 0.000 0.596 30 N CA 2.608 55.673 53.050 0.024 0.000 0.839 30 N CB -0.236 38.261 38.487 0.017 0.000 1.300 30 N HN 1.721 nan 8.380 nan 0.000 0.629 31 A N -1.856 120.974 122.820 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 0.581 4.701 4.120 -0.000 0.000 0.309 32 V C -0.841 175.199 176.094 -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 3.086 122.972 119.914 -0.048 0.000 2.357 33 V HA 0.541 4.661 4.120 -0.000 0.000 0.284 33 V C 0.879 176.922 176.094 -0.086 0.000 1.018 33 V CA -0.524 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 -0.014 174.850 174.900 -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 -0.059 120.288 120.300 0.078 0.000 4.409 35 Y HA -0.270 4.280 4.550 -0.000 0.000 0.228 35 Y C 1.958 177.906 175.900 0.080 0.000 1.108 35 Y CA 1.180 59.334 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 1.732 nan 8.280 nan 0.000 0.665 36 G N -0.860 108.057 108.800 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 0.772 120.812 119.914 0.210 0.000 2.555 37 V HA 0.638 4.758 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 1.974 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 7.354 128.716 121.300 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 1.935 31.427 29.460 0.054 0.000 1.251 38 W HN 0.376 nan 8.180 nan 0.000 0.511 39 P HA -0.017 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 0.991 64.084 63.100 -0.012 0.000 0.765 39 P CB 0.860 32.385 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 -1.136 174.267 175.328 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 0.478 120.780 120.300 0.002 0.000 2.304 41 Y HA 0.247 4.797 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 -0.848 57.214 58.100 -0.063 0.000 1.299 41 Y CB 0.576 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 2.653 123.914 121.223 0.064 0.000 2.490 42 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 42 L C 0.492 177.425 176.870 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 42.393 42.059 -0.053 0.000 1.123 42 L HN 0.750 nan 8.230 nan 0.000 0.484 43 T N 5.140 119.758 114.554 0.106 0.000 2.799 43 T HA 0.445 4.795 4.350 -0.000 0.000 0.286 43 T C -1.569 173.162 174.700 0.052 0.000 0.973 43 T CA -1.703 60.447 62.100 0.083 0.000 1.035 43 T CB 1.221 70.146 68.868 0.096 0.000 0.932 43 T HN 0.683 nan 8.240 nan 0.000 0.469 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 0.691 63.808 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 -0.152 119.667 119.800 0.032 0.000 2.389 45 Q HA 0.007 4.347 4.340 -0.000 0.000 0.201 45 Q C 1.776 177.794 176.000 0.031 0.000 0.956 45 Q CA 1.060 56.880 55.803 0.028 0.000 0.871 45 Q CB -0.164 28.591 28.738 0.028 0.000 0.990 45 Q HN 0.145 nan 8.270 nan 0.000 0.554 46 D N 0.842 121.266 120.400 0.040 0.000 2.347 46 D HA 0.096 4.736 4.640 -0.000 0.000 0.213 46 D C 0.360 176.681 176.300 0.034 0.000 0.985 46 D CA 0.414 54.439 54.000 0.042 0.000 0.879 46 D CB -0.048 40.787 40.800 0.058 0.000 0.919 46 D HN 0.214 nan 8.370 nan 0.000 0.526 47 A N 0.113 122.950 122.820 0.029 0.000 2.387 47 A HA 0.274 4.594 4.320 -0.000 0.000 0.251 47 A C 1.363 178.958 177.584 0.019 0.000 1.113 47 A CA 0.553 52.601 52.037 0.018 0.000 0.794 47 A CB 0.641 19.650 19.000 0.015 0.000 1.069 47 A HN 0.116 nan 8.150 nan 0.000 0.506 48 T N -2.199 112.363 114.554 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 0.957 178.561 177.584 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 -1.433 119.161 120.570 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 0.918 119.645 118.700 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 52.477 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 -0.077 nan 8.380 nan 0.000 0.491 52 K N 1.206 121.633 120.400 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 -1.625 54.684 56.287 0.038 0.000 0.922 52 K CB 0.511 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 -0.374 176.935 177.300 0.016 0.000 1.195 53 P CA -0.207 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 2.447 117.003 114.554 0.003 0.000 2.806 54 T HA 0.216 4.565 4.350 -0.000 0.000 0.290 54 T C -0.285 174.436 174.700 0.035 0.000 0.966 54 T CA -0.416 61.706 62.100 0.036 0.000 1.060 54 T CB -0.034 68.867 68.868 0.056 0.000 0.927 54 T HN 0.323 nan 8.240 nan 0.000 0.485 55 Q N 5.706 125.547 119.800 0.068 0.000 2.523 55 Q HA 0.331 4.671 4.340 -0.000 0.000 0.251 55 Q C -2.519 173.547 176.000 0.110 0.000 1.033 55 Q CA -2.040 53.812 55.803 0.081 0.000 0.746 55 Q CB 1.146 30.014 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 -0.940 176.427 177.300 0.111 0.000 1.226 56 P CA 0.084 63.260 63.100 0.127 0.000 0.765 56 P CB 0.947 32.755 31.700 0.179 0.000 0.835 57 D N 1.764 122.221 120.400 0.095 0.000 2.256 57 D HA 0.345 4.985 4.640 -0.000 0.000 0.246 57 D C 0.829 177.161 176.300 0.053 0.000 1.042 57 D CA -0.079 53.971 54.000 0.083 0.000 0.841 57 D CB 1.105 41.951 40.800 0.078 0.000 1.223 57 D HN 0.403 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 -0.305 4.044 4.350 -0.000 0.000 0.418 58 T C 1.626 176.339 174.700 0.021 0.000 1.450 58 T CA 1.871 63.973 62.100 0.005 0.000 2.382 58 T CB -1.490 67.389 68.868 0.018 0.000 2.816 58 T HN 0.428 nan 8.240 nan 0.000 0.702 59 S N 0.140 115.876 115.700 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 2.088 117.871 115.700 0.138 0.000 2.891 60 S HA 0.064 4.534 4.470 -0.000 0.000 0.247 60 S C 0.424 175.082 174.600 0.096 0.000 1.063 60 S CA -0.308 58.034 58.200 0.236 0.000 0.857 60 S CB -0.369 63.009 63.200 0.297 0.000 0.800 60 S HN 0.472 nan 8.310 nan 0.000 0.540 61 N N 3.199 121.897 118.700 -0.003 0.000 2.868 61 N HA 0.257 4.997 4.740 -0.000 0.000 0.252 61 N C -0.315 175.033 175.510 -0.271 0.000 1.130 61 N CA -0.517 52.431 53.050 -0.170 0.000 1.026 61 N CB 0.164 38.571 38.487 -0.134 0.000 1.335 61 N HN 0.773 nan 8.380 nan 0.000 0.516 62 R N 0.040 120.278 120.500 -0.437 0.000 2.869 62 R HA 0.465 4.805 4.340 -0.000 0.000 0.263 62 R C -1.276 174.637 176.300 -0.644 0.000 1.066 62 R CA -0.795 55.026 56.100 -0.466 0.000 0.960 62 R CB 0.483 30.587 30.300 -0.327 0.000 1.221 62 R HN -0.042 nan 8.270 nan 0.000 0.474 63 F N 2.715 122.450 119.950 -0.359 0.000 2.619 63 F HA 0.277 4.803 4.527 -0.000 0.000 0.350 63 F C -0.646 175.054 175.800 -0.166 0.000 1.259 63 F CA -0.694 57.147 58.000 -0.265 0.000 1.204 63 F CB -0.612 38.304 39.000 -0.139 0.000 1.556 63 F HN 0.289 nan 8.300 nan 0.000 0.650 64 Y N 0.645 121.073 120.300 0.213 0.000 2.377 64 Y HA 0.274 4.824 4.550 -0.000 0.000 0.330 64 Y C 1.045 176.969 175.900 0.040 0.000 1.108 64 Y CA -0.647 57.505 58.100 0.088 0.000 1.308 64 Y CB 0.492 38.970 38.460 0.030 0.000 1.216 64 Y HN 0.148 nan 8.280 nan 0.000 0.518 65 T N 4.789 119.443 114.554 0.165 0.000 2.823 65 T HA 0.562 4.911 4.350 -0.000 0.000 0.279 65 T C -0.010 174.692 174.700 0.003 0.000 0.998 65 T CA -0.529 61.581 62.100 0.017 0.000 0.994 65 T CB 0.492 69.341 68.868 -0.033 0.000 0.960 65 T HN 0.307 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 54.556 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 -0.667 119.563 120.200 0.050 0.000 2.354 67 E HA 0.232 4.582 4.350 -0.000 0.000 0.269 67 E C -0.965 175.688 176.600 0.089 0.000 1.036 67 E CA -0.345 56.106 56.400 0.086 0.000 0.876 67 E CB 0.684 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 3.707 119.450 115.700 0.071 0.000 2.693 68 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 68 S C -0.450 174.232 174.600 0.136 0.000 1.192 68 S CA -0.977 57.261 58.200 0.064 0.000 0.994 68 S CB 1.244 64.458 63.200 0.023 0.000 1.012 68 S HN 0.401 nan 8.310 nan 0.000 0.550 69 K N 0.369 120.855 120.400 0.144 0.000 2.482 69 K HA 0.367 4.687 4.320 -0.000 0.000 0.257 69 K C -1.219 175.572 176.600 0.319 0.000 0.969 69 K CA -0.751 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 0.864 120.157 119.070 0.372 0.000 2.548 70 H HA 0.151 4.707 4.556 -0.000 0.000 0.331 70 H C -1.041 174.630 175.328 0.571 0.000 1.093 70 H CA -0.146 56.121 56.048 0.365 0.000 1.367 70 H CB 0.679 30.592 29.762 0.253 0.000 1.455 70 H HN 0.495 nan 8.280 nan 0.000 0.519 71 W N 7.281 128.997 121.300 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 -0.231 29.505 29.460 0.459 0.000 1.215 71 W HN 0.564 nan 8.180 nan 0.000 0.405 72 N N 1.979 121.044 118.700 0.609 0.000 2.463 72 N HA 0.321 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 0.120 53.284 53.050 0.190 0.000 0.974 72 N CB 1.319 39.820 38.487 0.024 0.000 1.197 72 N HN 0.660 nan 8.380 nan 0.000 0.504 73 G N -0.708 108.125 108.800 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 64.033 63.200 -0.041 0.000 0.981 74 S HN 0.142 nan 8.310 nan 0.000 0.547 75 S N 1.697 117.392 115.700 -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 0.783 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 0.904 121.091 120.400 -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 0.234 56.404 56.287 -0.195 0.000 0.951 76 K CB 0.873 33.290 32.500 -0.138 0.000 1.040 76 K HN 0.798 nan 8.250 nan 0.000 0.536 77 G N 1.342 109.860 108.800 -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 -2.110 172.848 174.900 0.096 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 0.205 121.489 121.300 -0.027 0.000 3.274 78 W HA 0.724 5.384 4.660 -0.000 0.000 0.327 78 W C -0.321 176.029 176.519 -0.280 0.000 1.172 78 W CA -1.988 55.201 57.345 -0.259 0.000 1.217 78 W CB 1.510 30.735 29.460 -0.391 0.000 1.376 78 W HN 0.852 nan 8.180 nan 0.000 0.507 79 W N 1.278 122.436 121.300 -0.237 0.000 2.781 79 W HA 0.743 5.403 4.660 -0.000 0.000 0.345 79 W C -1.673 174.545 176.519 -0.502 0.000 1.085 79 W CA -1.817 55.382 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 1.648 123.162 121.300 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 2.146 122.804 120.400 0.429 0.000 2.339 81 K HA 0.312 4.632 4.320 -0.000 0.000 0.264 81 K C 0.896 177.575 176.600 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 4.314 125.556 121.223 0.033 0.000 1.978 82 L HA -0.190 4.149 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 -0.687 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 0.788 178.264 177.300 0.292 0.000 1.146 83 P CA 1.655 64.939 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 -0.830 119.690 120.400 0.201 0.000 2.262 84 D HA 0.034 4.674 4.640 -0.000 0.000 0.212 84 D C 2.008 178.442 176.300 0.222 0.000 0.964 84 D CA 0.678 54.801 54.000 0.206 0.000 0.875 84 D CB -0.505 40.358 40.800 0.106 0.000 0.996 84 D HN -0.081 nan 8.370 nan 0.000 0.497 85 A N 0.312 123.248 122.820 0.194 0.000 2.024 85 A HA -0.046 4.274 4.320 -0.000 0.000 0.220 85 A C 1.684 179.371 177.584 0.172 0.000 1.164 85 A CA 1.000 53.157 52.037 0.199 0.000 0.643 85 A CB -0.652 18.447 19.000 0.166 0.000 0.806 85 A HN 0.424 nan 8.150 nan 0.000 0.451 86 L N -0.234 121.115 121.223 0.210 0.000 2.984 86 L HA 0.161 4.501 4.340 -0.000 0.000 0.246 86 L C 1.416 178.476 176.870 0.316 0.000 1.268 86 L CA -0.103 54.865 54.840 0.215 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 -0.659 119.921 120.400 0.300 0.000 2.665 87 K HA -0.096 4.224 4.320 -0.000 0.000 0.196 87 K C -0.262 176.526 176.600 0.313 0.000 1.021 87 K CA 1.022 57.528 56.287 0.367 0.000 1.066 87 K CB 0.166 32.888 32.500 0.370 0.000 0.849 87 K HN 0.295 nan 8.250 nan 0.000 0.500 88 D N -0.747 119.763 120.400 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 1.916 121.464 119.600 -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 0.107 55.146 55.300 -0.435 0.000 1.138 89 M CB -0.489 31.634 32.600 -0.794 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 0.218 4.178 3.960 -0.000 0.000 0.235 90 G HA3 0.218 4.178 3.960 -0.000 0.000 0.235 90 G C 0.965 175.967 174.900 0.169 0.000 1.225 90 G CA -0.223 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 1.193 121.864 120.570 0.169 0.000 4.892 91 I HA -0.365 3.805 4.170 -0.000 0.000 0.038 91 I C 1.890 178.169 176.117 0.271 0.000 0.635 91 I CA 2.503 63.923 61.300 0.200 0.000 0.293 91 I CB -1.652 36.476 38.000 0.213 0.000 0.366 91 I HN 0.661 nan 8.210 nan 0.000 0.150 92 F N 1.722 121.826 119.950 0.256 0.000 2.050 92 F HA -0.294 4.233 4.527 -0.000 0.000 0.294 92 F C 1.982 177.900 175.800 0.198 0.000 1.113 92 F CA 2.742 60.930 58.000 0.315 0.000 1.225 92 F CB -0.976 38.295 39.000 0.452 0.000 0.953 92 F HN 0.315 nan 8.300 nan 0.000 0.501 93 G N -1.460 107.586 108.800 0.410 0.000 3.135 93 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 93 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 93 G C 1.053 176.102 174.900 0.248 0.000 1.212 93 G CA 0.711 45.987 45.100 0.294 0.000 0.928 93 G HN 0.530 nan 8.290 nan 0.000 0.500 94 E N -0.813 119.479 120.200 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 56.240 56.400 0.210 0.000 1.240 94 E CB 0.103 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 0.265 118.915 118.700 -0.084 0.000 2.512 95 N HA -0.064 4.675 4.740 -0.000 0.000 0.183 95 N C 1.447 176.540 175.510 -0.695 0.000 1.073 95 N CA 0.669 53.479 53.050 -0.400 0.000 0.911 95 N CB 0.119 38.067 38.487 -0.899 0.000 0.964 95 N HN 0.266 nan 8.380 nan 0.000 0.447 96 M N -1.032 118.308 119.600 -0.434 0.000 2.287 96 M HA -0.073 4.406 4.480 -0.000 0.000 0.266 96 M C 1.005 177.206 176.300 -0.166 0.000 1.079 96 M CA 1.153 56.240 55.300 -0.356 0.000 1.146 96 M CB 0.173 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 -1.941 118.305 120.300 -0.089 0.000 2.517 97 Y HA -0.049 4.500 4.550 -0.000 0.000 0.281 97 Y C 1.248 177.017 175.900 -0.218 0.000 1.125 97 Y CA 0.945 58.976 58.100 -0.116 0.000 1.283 97 Y CB 0.159 38.538 38.460 -0.134 0.000 1.042 97 Y HN 0.182 nan 8.280 nan 0.000 0.547 98 Y N -1.759 118.534 120.300 -0.012 0.000 2.497 98 Y HA 0.104 4.654 4.550 -0.000 0.000 0.265 98 Y C 0.177 175.845 175.900 -0.386 0.000 1.111 98 Y CA 0.164 58.150 58.100 -0.191 0.000 1.288 98 Y CB 0.115 38.419 38.460 -0.259 0.000 1.082 98 Y HN -0.000 nan 8.280 nan 0.000 0.536 99 H N -2.595 116.524 119.070 0.081 0.000 2.679 99 H HA 0.185 4.741 4.556 -0.000 0.000 0.367 99 H C 0.174 175.597 175.328 0.158 0.000 1.162 99 H CA -0.839 55.268 56.048 0.100 0.000 1.181 99 H CB 1.327 31.120 29.762 0.052 0.000 1.693 99 H HN -0.095 nan 8.280 nan 0.000 0.538 100 F N 1.228 121.271 119.950 0.155 0.000 2.104 100 F HA 0.244 4.771 4.527 -0.000 0.000 0.288 100 F C -0.080 175.792 175.800 0.120 0.000 1.107 100 F CA 0.717 58.776 58.000 0.098 0.000 1.208 100 F CB -0.086 38.957 39.000 0.072 0.000 1.033 100 F HN 0.301 nan 8.300 nan 0.000 0.478 101 L N 0.953 122.098 121.223 -0.129 0.000 2.305 101 L HA 0.550 4.890 4.340 -0.000 0.000 0.281 101 L C 0.230 177.105 176.870 0.009 0.000 1.085 101 L CA -0.272 54.423 54.840 -0.241 0.000 0.813 101 L CB 0.711 42.596 42.059 -0.290 0.000 1.157 101 L HN 0.282 nan 8.230 nan 0.000 0.436 102 G N 2.934 111.702 108.800 -0.054 0.000 2.682 102 G HA2 0.678 4.638 3.960 -0.000 0.000 0.300 102 G HA3 0.678 4.638 3.960 -0.000 0.000 0.300 102 G C -1.710 172.992 174.900 -0.331 0.000 1.391 102 G CA -0.577 44.488 45.100 -0.058 0.000 0.990 102 G HN 0.596 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 0.775 5.115 4.340 -0.000 0.000 0.274 103 R C -1.767 174.078 176.300 -0.758 0.000 1.031 103 R CA -0.539 55.060 56.100 -0.835 0.000 0.898 103 R CB 2.036 31.705 30.300 -1.052 0.000 1.222 103 R HN 1.027 nan 8.270 nan 0.000 0.455 104 S N 1.556 116.880 115.700 -0.627 0.000 2.614 104 S HA 0.545 5.015 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 57.733 58.200 -0.542 0.000 0.847 104 S CB 1.204 64.166 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 0.773 4.733 3.960 -0.000 0.000 0.327 105 G HA3 0.773 4.733 3.960 -0.000 0.000 0.327 105 G C -1.824 172.604 174.900 -0.788 0.000 1.189 105 G CA -0.589 44.204 45.100 -0.513 0.000 0.962 105 G HN 0.606 nan 8.290 nan 0.000 0.486 106 Y N -1.370 118.790 120.300 -0.232 0.000 2.665 106 Y HA 0.672 5.222 4.550 -0.000 0.000 0.336 106 Y C 0.206 175.894 175.900 -0.353 0.000 1.085 106 Y CA -0.938 56.988 58.100 -0.290 0.000 1.096 106 Y CB 2.303 40.620 38.460 -0.239 0.000 1.301 106 Y HN 0.461 nan 8.280 nan 0.000 0.493 107 T N 1.442 115.918 114.554 -0.131 0.000 2.881 107 T HA 0.548 4.898 4.350 -0.000 0.000 0.291 107 T C -1.291 173.411 174.700 0.003 0.000 0.990 107 T CA -0.691 61.329 62.100 -0.134 0.000 0.976 107 T CB 1.104 69.857 68.868 -0.191 0.000 0.970 107 T HN 0.350 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 -0.552 175.554 176.094 0.019 0.000 1.016 108 V CA -0.776 61.496 62.300 -0.048 0.000 0.832 108 V CB 0.662 32.379 31.823 -0.176 0.000 0.999 108 V HN 0.873 nan 8.190 nan 0.000 0.439 109 H N 4.084 123.090 119.070 -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 1.445 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 7.316 126.929 119.914 -0.502 0.000 2.318 110 V HA 0.188 4.307 4.120 -0.000 0.000 0.271 110 V C -0.184 175.588 176.094 -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 3.453 122.970 119.800 -0.471 0.000 2.256 111 Q HA 0.679 5.019 4.340 -0.000 0.000 0.257 111 Q C -0.495 175.402 176.000 -0.172 0.000 0.936 111 Q CA -0.611 54.996 55.803 -0.327 0.000 0.903 111 Q CB 2.242 30.802 28.738 -0.296 0.000 1.263 111 Q HN 0.611 nan 8.270 nan 0.000 0.440 112 C N 4.085 123.336 119.300 -0.081 0.000 3.212 112 C HA 0.284 4.744 4.460 -0.000 0.000 0.367 112 C C -1.267 173.749 174.990 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 3.605 122.306 118.700 0.002 0.000 2.518 113 N HA 0.903 5.643 4.740 -0.000 0.000 0.284 113 N C -0.279 175.186 175.510 -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 0.999 nan 8.380 nan 0.000 0.560 114 A N -0.249 122.483 122.820 -0.147 0.000 2.809 114 A HA 0.550 4.870 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 18.750 19.000 -0.524 0.000 1.432 114 A HN 0.958 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 0.312 174.961 174.600 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 0.768 nan 8.310 nan 0.000 0.551 116 K N -0.271 120.202 120.400 0.122 0.000 2.569 116 K HA 0.127 4.447 4.320 -0.000 0.000 0.193 116 K C -0.273 176.289 176.600 -0.063 0.000 1.026 116 K CA 0.548 56.844 56.287 0.015 0.000 1.093 116 K CB -0.521 31.935 32.500 -0.072 0.000 0.849 116 K HN 0.574 nan 8.250 nan 0.000 0.509 117 F N 0.308 120.338 119.950 0.133 0.000 2.706 117 F HA 0.207 4.734 4.527 -0.000 0.000 0.313 117 F C 0.330 176.185 175.800 0.092 0.000 1.096 117 F CA -0.599 57.464 58.000 0.106 0.000 1.219 117 F CB 0.327 39.379 39.000 0.087 0.000 1.051 117 F HN 0.004 nan 8.300 nan 0.000 0.568 118 H N 0.243 119.373 119.070 0.100 0.000 2.508 118 H HA 0.510 5.066 4.556 -0.000 0.000 0.344 118 H C -0.249 175.070 175.328 -0.015 0.000 1.192 118 H CA -0.521 55.538 56.048 0.018 0.000 1.290 118 H CB 1.077 30.824 29.762 -0.024 0.000 1.571 118 H HN 0.051 nan 8.280 nan 0.000 0.555 119 Q N 1.159 120.994 119.800 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 2.011 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 -0.402 44.819 45.100 0.201 0.000 0.806 120 G HN 0.429 nan 8.290 nan 0.000 0.546 121 T N 0.905 115.803 114.554 0.573 0.000 3.143 121 T HA 0.523 4.873 4.350 -0.000 0.000 0.312 121 T C -0.684 174.228 174.700 0.353 0.000 0.986 121 T CA -0.350 61.993 62.100 0.405 0.000 1.024 121 T CB 0.999 69.999 68.868 0.220 0.000 1.030 121 T HN 0.470 nan 8.240 nan 0.000 0.448 122 L N 3.578 124.948 121.223 0.246 0.000 2.322 122 L HA 0.665 5.005 4.340 -0.000 0.000 0.281 122 L C -0.720 176.268 176.870 0.196 0.000 1.014 122 L CA -1.171 53.697 54.840 0.046 0.000 0.815 122 L CB 1.774 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 5.070 126.364 121.223 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 4.719 124.507 119.914 -0.209 0.000 2.513 124 V HA 0.971 5.091 4.120 -0.000 0.000 0.299 124 V C 0.089 176.103 176.094 -0.132 0.000 1.035 124 V CA -0.061 62.154 62.300 -0.143 0.000 0.889 124 V CB 1.074 32.816 31.823 -0.135 0.000 0.988 124 V HN 1.057 nan 8.190 nan 0.000 0.440 125 A N 5.403 128.157 122.820 -0.109 0.000 2.574 125 A HA 0.891 5.211 4.320 -0.000 0.000 0.297 125 A C -1.059 176.452 177.584 -0.121 0.000 1.062 125 A CA -0.677 51.310 52.037 -0.084 0.000 0.686 125 A CB 1.963 20.923 19.000 -0.067 0.000 1.285 125 A HN 0.638 nan 8.150 nan 0.000 0.403 126 M N 1.628 121.154 119.600 -0.122 0.000 2.598 126 M HA 0.630 5.109 4.480 -0.000 0.000 0.317 126 M C -0.902 175.415 176.300 0.029 0.000 1.201 126 M CA -0.248 54.983 55.300 -0.115 0.000 0.971 126 M CB 1.402 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 3.196 123.845 120.570 0.131 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 -1.743 59.360 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 0.035 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 0.149 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 0.525 120.560 120.200 -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 -1.918 27.737 29.700 -0.075 0.000 0.898 129 E HN 0.649 nan 8.360 nan 0.000 0.297 130 H N 1.928 120.850 119.070 -0.247 0.000 2.553 130 H HA 0.109 4.664 4.556 -0.000 0.000 0.222 130 H C 0.468 175.640 175.328 -0.260 0.000 1.779 130 H CA -0.381 55.488 56.048 -0.297 0.000 1.241 130 H CB 0.322 29.843 29.762 -0.402 0.000 1.647 130 H HN 0.317 nan 8.280 nan 0.000 0.523 131 Q N 3.429 123.147 119.800 -0.138 0.000 2.283 131 Q HA 0.056 4.396 4.340 -0.000 0.000 0.269 131 Q C -0.395 175.429 176.000 -0.293 0.000 1.187 131 Q CA -0.271 55.418 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 0.618 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 -0.546 54.086 54.840 -0.346 0.000 0.813 132 L CB 0.588 42.434 42.059 -0.355 0.000 1.118 132 L HN 0.536 nan 8.230 nan 0.000 0.471 133 A N 0.562 123.306 122.820 -0.126 0.000 2.325 133 A HA 0.639 4.959 4.320 -0.000 0.000 0.333 133 A C -0.161 177.390 177.584 -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 0.991 116.666 115.700 -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 1.407 64.607 63.200 0.000 0.000 0.962 134 S HN 1.689 nan 8.310 nan 0.000 0.503 135 A N 2.305 125.119 122.820 -0.010 0.000 2.125 135 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 135 A C 1.036 178.627 177.584 0.011 0.000 1.156 135 A CA 1.040 53.071 52.037 -0.009 0.000 0.671 135 A CB -0.308 18.690 19.000 -0.003 0.000 0.794 135 A HN 0.630 nan 8.150 nan 0.000 0.459 136 K N 0.080 120.494 120.400 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 -0.588 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 0.280 119.347 119.070 -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 1.346 57.390 56.048 -0.006 0.000 1.420 137 H CB 0.540 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 1.091 109.983 108.800 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 0.833 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 0.293 174.896 174.600 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 3.585 123.508 119.914 0.016 0.000 2.406 140 V HA 0.431 4.551 4.120 -0.000 0.000 0.272 140 V C 0.796 176.896 176.094 0.010 0.000 1.043 140 V CA -0.607 61.703 62.300 0.017 0.000 0.915 140 V CB 0.372 32.210 31.823 0.026 0.000 0.988 140 V HN 0.551 nan 8.190 nan 0.000 0.466 141 T N 2.477 117.036 114.554 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 1.285 124.111 122.820 0.009 0.000 2.547 142 A HA 0.520 4.839 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 -0.029 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 1.282 nan 8.150 nan 0.000 0.506 143 G N -0.999 107.856 108.800 0.092 0.000 2.572 143 G HA2 0.344 4.304 3.960 -0.000 0.000 0.261 143 G HA3 0.344 4.304 3.960 -0.000 0.000 0.261 143 G C 0.460 175.482 174.900 0.203 0.000 1.197 143 G CA 0.237 45.417 45.100 0.133 0.000 0.870 143 G HN 0.806 nan 8.290 nan 0.000 0.548 144 Y N 0.542 120.905 120.300 0.105 0.000 2.113 144 Y HA -0.089 4.461 4.550 -0.000 0.000 0.269 144 Y C 2.793 178.845 175.900 0.253 0.000 1.098 144 Y CA 2.069 60.264 58.100 0.159 0.000 1.083 144 Y CB -0.246 38.220 38.460 0.010 0.000 0.997 144 Y HN 0.456 nan 8.280 nan 0.000 0.476 145 K N 0.282 120.973 120.400 0.484 0.000 2.455 145 K HA -0.208 4.112 4.320 -0.000 0.000 0.200 145 K C 1.419 178.170 176.600 0.252 0.000 1.045 145 K CA 1.863 58.358 56.287 0.345 0.000 0.932 145 K CB -0.666 31.965 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 1.512 178.534 176.870 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 -4.707 109.990 114.554 0.240 0.000 3.129 147 T HA 0.194 4.544 4.350 -0.000 0.000 0.267 147 T C 0.231 174.892 174.700 -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 -0.064 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 -1.785 173.615 175.328 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 30.550 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 0.594 32.235 31.700 -0.098 0.000 0.785 150 G N -1.061 107.838 108.800 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 0.750 175.799 174.900 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 -0.074 120.256 120.200 0.218 0.000 2.086 151 E HA -0.211 4.139 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 2.237 58.787 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 1.382 nan 8.360 nan 0.000 0.453 152 A N 2.018 124.982 122.820 0.240 0.000 2.042 152 A HA -0.024 4.296 4.320 -0.000 0.000 0.222 152 A C 1.531 179.114 177.584 -0.002 0.000 1.167 152 A CA 1.815 53.948 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 0.634 nan 8.150 nan 0.000 0.457 153 G N -1.808 106.873 108.800 -0.199 0.000 2.697 153 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.240 153 G HA3 -0.112 3.848 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 0.835 nan 8.290 nan 0.000 0.569 154 R N -0.133 119.729 120.500 -1.064 0.000 2.836 154 R HA 0.549 4.889 4.340 -0.000 0.000 0.269 154 R C 0.506 176.326 176.300 -0.799 0.000 1.010 154 R CA 0.486 55.981 56.100 -1.009 0.000 0.930 154 R CB 1.658 30.904 30.300 -1.756 0.000 1.218 154 R HN 1.112 nan 8.270 nan 0.000 0.473 155 D N -0.099 120.003 120.400 -0.496 0.000 4.783 155 D HA -0.267 4.373 4.640 -0.000 0.000 0.147 155 D C 0.741 176.890 176.300 -0.251 0.000 0.672 155 D CA 2.904 56.741 54.000 -0.272 0.000 1.358 155 D CB -1.084 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 -1.400 118.313 119.914 -0.334 0.000 0.451 156 V HA -0.228 3.892 4.120 -0.000 0.000 0.092 156 V C 0.706 176.536 176.094 -0.441 0.000 2.521 156 V CA 2.683 64.694 62.300 -0.482 0.000 3.704 156 V CB -1.674 30.014 31.823 -0.226 0.000 0.977 156 V HN 1.740 nan 8.190 nan 0.000 1.027 157 S N -0.137 115.405 115.700 -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 0.606 58.699 58.200 -0.179 0.000 0.916 157 S CB -0.575 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 0.880 120.608 119.800 -0.120 0.000 2.359 158 Q HA 0.769 5.109 4.340 -0.000 0.000 0.275 158 Q C -0.952 175.008 176.000 -0.067 0.000 1.082 158 Q CA -0.710 55.039 55.803 -0.089 0.000 0.849 158 Q CB 1.185 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 1.121 121.290 120.200 -0.051 0.000 2.231 159 E HA 0.519 4.869 4.350 -0.000 0.000 0.277 159 E C -1.094 175.489 176.600 -0.029 0.000 0.999 159 E CA -0.159 56.220 56.400 -0.036 0.000 0.827 159 E CB 1.011 30.693 29.700 -0.030 0.000 1.101 159 E HN 0.557 nan 8.360 nan 0.000 0.393 160 R N 0.880 121.368 120.500 -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 30.427 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 4.855 4.640 -0.000 0.000 0.240 161 D C 0.617 176.923 176.300 0.010 0.000 1.142 161 D CA 0.466 54.469 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 1.888 124.713 122.820 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 0.018 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 0.629 175.242 174.600 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 2.834 124.072 121.223 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 0.263 55.123 54.840 0.035 0.000 0.820 164 L CB 0.544 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 2.071 122.597 120.500 0.044 0.000 3.641 165 R HA 0.103 4.443 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 -0.278 55.848 56.100 0.044 0.000 1.311 165 R CB -0.436 29.892 30.300 0.047 0.000 1.330 165 R HN 0.394 nan 8.270 nan 0.000 0.727 166 Q N 2.984 122.813 119.800 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 -2.143 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 0.039 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 62.667 63.100 0.069 0.000 0.770 167 P CB 0.664 32.450 31.700 0.142 0.000 1.206 168 S N -0.243 115.464 115.700 0.012 0.000 2.439 168 S HA 0.091 4.561 4.470 -0.000 0.000 0.282 168 S C 0.757 175.272 174.600 -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 62.219 63.200 -0.119 0.000 0.956 168 S HN 0.205 nan 8.310 nan 0.000 0.490 169 D N 2.967 123.276 120.400 -0.153 0.000 2.355 169 D HA -0.008 4.632 4.640 -0.000 0.000 0.218 169 D C -0.413 175.655 176.300 -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 0.565 nan 8.370 nan 0.000 0.528 170 D N 0.288 120.426 120.400 -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 -0.776 0.000 1.224 170 D CA 0.119 53.870 54.000 -0.415 0.000 0.894 170 D CB 1.297 41.918 40.800 -0.299 0.000 1.127 170 D HN -0.104 nan 8.370 nan 0.000 0.487 171 S N 4.516 119.983 115.700 -0.389 0.000 2.355 171 S HA -0.076 4.394 4.470 -0.000 0.000 0.216 171 S C 2.035 176.736 174.600 0.169 0.000 1.037 171 S CA 0.146 58.279 58.200 -0.112 0.000 0.955 171 S CB -0.442 62.849 63.200 0.152 0.000 0.877 171 S HN 0.746 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 4.607 4.660 -0.000 0.000 0.277 172 W C 1.078 177.657 176.519 0.099 0.000 1.211 172 W CA 0.412 57.810 57.345 0.088 0.000 1.187 172 W CB -0.781 28.707 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 -0.636 0.000 2.607 173 L HA 0.048 4.388 4.340 -0.000 0.000 0.228 173 L C 0.899 177.686 176.870 -0.137 0.000 1.123 173 L CA 0.381 54.839 54.840 -0.636 0.000 0.890 173 L CB -0.642 40.816 42.059 -1.001 0.000 1.103 173 L HN 0.011 nan 8.230 nan 0.000 0.468 174 N N -0.377 118.399 118.700 0.126 0.000 2.948 174 N HA -0.267 4.473 4.740 -0.000 0.000 0.239 174 N C 0.443 176.325 175.510 0.621 0.000 0.954 174 N CA 1.135 54.418 53.050 0.390 0.000 0.941 174 N CB -0.791 37.817 38.487 0.200 0.000 1.101 174 N HN 0.277 nan 8.380 nan 0.000 0.579 175 F N -2.059 117.827 119.950 -0.107 0.000 2.666 175 F HA -0.321 4.206 4.527 -0.000 0.000 0.458 175 F C 1.323 176.990 175.800 -0.221 0.000 0.561 175 F CA 1.784 59.692 58.000 -0.154 0.000 1.129 175 F CB -2.067 36.827 39.000 -0.177 0.000 1.751 175 F HN 0.442 nan 8.300 nan 0.000 0.275 176 D N -1.136 119.288 120.400 0.041 0.000 2.500 176 D HA 0.456 5.096 4.640 -0.000 0.000 0.218 176 D C 1.314 177.592 176.300 -0.036 0.000 1.140 176 D CA 0.641 54.622 54.000 -0.032 0.000 0.830 176 D CB 0.606 41.408 40.800 0.003 0.000 1.055 176 D HN 0.709 nan 8.370 nan 0.000 0.512 177 G N 0.770 109.527 108.800 -0.072 0.000 2.417 177 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.291 177 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.291 177 G C -0.017 174.838 174.900 -0.076 0.000 1.094 177 G CA 0.191 45.211 45.100 -0.134 0.000 1.146 177 G HN 0.900 nan 8.290 nan 0.000 0.519 178 T N -1.546 112.978 114.554 -0.051 0.000 3.335 178 T HA 0.544 4.894 4.350 -0.000 0.000 0.321 178 T C 0.158 174.866 174.700 0.014 0.000 0.960 178 T CA -0.927 61.178 62.100 0.008 0.000 1.034 178 T CB 1.217 70.133 68.868 0.079 0.000 1.040 178 T HN 0.805 nan 8.240 nan 0.000 0.454 179 L N 3.785 125.023 121.223 0.025 0.000 2.810 179 L HA -0.012 4.328 4.340 -0.000 0.000 0.279 179 L C 0.899 177.841 176.870 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 4.478 125.792 121.223 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 56.469 54.840 0.163 0.000 0.905 180 L CB 0.375 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 2.841 111.702 108.800 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 0.188 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 0.220 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 0.149 53.205 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 0.329 nan 8.380 nan 0.000 0.517 183 L N 0.571 121.811 121.223 0.028 0.000 2.362 183 L HA 0.097 4.437 4.340 -0.000 0.000 0.219 183 L C 1.179 178.046 176.870 -0.006 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 -0.804 120.334 121.223 -0.141 0.000 2.549 184 L HA -0.126 4.214 4.340 -0.000 0.000 0.230 184 L C 2.098 178.982 176.870 0.024 0.000 1.162 184 L CA 1.040 55.700 54.840 -0.300 0.000 0.834 184 L CB -0.883 41.008 42.059 -0.281 0.000 0.947 184 L HN 0.298 nan 8.230 nan 0.000 0.452 185 I N -1.824 118.702 120.570 -0.074 0.000 2.500 185 I HA -0.085 4.084 4.170 -0.000 0.000 0.252 185 I C 0.873 176.906 176.117 -0.140 0.000 1.142 185 I CA 0.480 61.688 61.300 -0.153 0.000 1.451 185 I CB 0.037 37.845 38.000 -0.321 0.000 1.093 185 I HN -0.118 nan 8.210 nan 0.000 0.430 186 F N 1.736 121.738 119.950 0.086 0.000 2.380 186 F HA 0.354 4.881 4.527 -0.000 0.000 0.325 186 F C -1.862 173.975 175.800 0.062 0.000 1.136 186 F CA -2.730 55.314 58.000 0.073 0.000 1.171 186 F CB -0.849 38.162 39.000 0.017 0.000 1.230 186 F HN -0.157 nan 8.300 nan 0.000 0.554 187 P HA 0.086 nan 4.420 nan 0.000 0.263 187 P C -0.793 176.503 177.300 -0.006 0.000 1.195 187 P CA 0.606 63.652 63.100 -0.090 0.000 0.762 187 P CB 0.218 31.714 31.700 -0.341 0.000 0.799 188 H N 1.474 120.466 119.070 -0.130 0.000 2.950 188 H HA 0.615 5.171 4.556 -0.000 0.000 0.272 188 H C -1.526 173.702 175.328 -0.167 0.000 1.495 188 H CA -0.879 55.066 56.048 -0.171 0.000 1.183 188 H CB 1.427 31.068 29.762 -0.202 0.000 1.867 188 H HN 0.520 nan 8.280 nan 0.000 0.597 189 Q N 0.044 119.810 119.800 -0.056 0.000 3.011 189 Q HA 0.400 4.740 4.340 -0.000 0.000 0.299 189 Q C -2.106 173.819 176.000 -0.124 0.000 0.891 189 Q CA -0.836 54.943 55.803 -0.041 0.000 0.792 189 Q CB 1.291 30.010 28.738 -0.032 0.000 1.601 189 Q HN 0.333 nan 8.270 nan 0.000 0.462 190 F N 0.102 120.115 119.950 0.104 0.000 2.631 190 F HA 0.686 5.213 4.527 -0.000 0.000 0.350 190 F C 0.212 176.040 175.800 0.045 0.000 1.080 190 F CA -1.149 56.896 58.000 0.075 0.000 1.026 190 F CB 1.464 40.520 39.000 0.093 0.000 1.347 190 F HN 0.412 nan 8.300 nan 0.000 0.501 191 I N 1.441 122.187 120.570 0.294 0.000 2.782 191 I HA 0.155 4.325 4.170 -0.000 0.000 0.279 191 I C -0.898 175.358 176.117 0.230 0.000 1.247 191 I CA -0.164 61.251 61.300 0.190 0.000 1.062 191 I CB 0.651 38.720 38.000 0.114 0.000 1.421 191 I HN 0.592 nan 8.210 nan 0.000 0.558 192 N N 4.683 123.494 118.700 0.185 0.000 2.448 192 N HA 0.220 4.960 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 -0.346 52.789 53.050 0.141 0.000 0.953 192 N CB 0.831 39.357 38.487 0.064 0.000 1.251 192 N HN 0.567 nan 8.380 nan 0.000 0.502 193 L N 2.790 124.108 121.223 0.157 0.000 2.563 193 L HA -0.209 4.131 4.340 -0.000 0.000 0.230 193 L C 2.036 178.945 176.870 0.064 0.000 1.162 193 L CA 1.194 56.103 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 -2.423 118.108 120.500 0.051 0.000 2.312 194 R HA 0.098 4.438 4.340 -0.000 0.000 0.205 194 R C 1.470 177.777 176.300 0.012 0.000 0.904 194 R CA 0.775 56.885 56.100 0.017 0.000 1.052 194 R CB -0.001 30.301 30.300 0.003 0.000 1.014 194 R HN 0.205 nan 8.270 nan 0.000 0.503 195 S N -1.681 114.036 115.700 0.029 0.000 3.448 195 S HA 0.180 4.649 4.470 -0.000 0.000 0.254 195 S C 0.460 175.081 174.600 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 62.743 63.200 0.023 0.000 0.891 195 S HN 0.125 nan 8.310 nan 0.000 0.474 196 N N 2.224 120.956 118.700 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 0.532 53.618 53.050 0.059 0.000 0.924 196 N CB 0.825 39.365 38.487 0.087 0.000 1.186 196 N HN 0.521 nan 8.380 nan 0.000 0.495 197 N N -2.035 116.689 118.700 0.041 0.000 2.072 197 N HA 0.121 4.861 4.740 -0.000 0.000 0.246 197 N C -1.013 174.488 175.510 -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 38.880 38.487 0.023 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 -0.089 0.000 1.233 198 S HN 0.307 nan 8.310 nan 0.000 0.548 199 A N 0.802 123.557 122.820 -0.109 0.000 2.513 199 A HA 0.706 5.026 4.320 -0.000 0.000 0.296 199 A C -1.174 176.396 177.584 -0.024 0.000 1.052 199 A CA -0.686 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 0.628 nan 8.150 nan 0.000 0.397 200 T N 3.141 117.707 114.554 0.021 0.000 2.864 200 T HA 0.579 4.929 4.350 -0.000 0.000 0.299 200 T C -0.567 174.105 174.700 -0.047 0.000 1.011 200 T CA -0.373 61.754 62.100 0.045 0.000 0.975 200 T CB 0.614 69.548 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 -0.485 176.255 176.870 -0.218 0.000 1.014 201 L CA -1.027 53.701 54.840 -0.188 0.000 0.814 201 L CB 1.723 43.636 42.059 -0.243 0.000 1.257 201 L HN 0.534 nan 8.230 nan 0.000 0.424 202 I N 3.350 123.751 120.570 -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 -0.489 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 -0.426 0.000 2.752 203 V HA 0.432 4.552 4.120 -0.000 0.000 0.302 203 V C -2.202 173.780 176.094 -0.188 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 0.084 nan 4.420 nan 0.000 0.288 204 P C -1.256 176.228 177.300 0.307 0.000 1.291 204 P CA -0.206 62.957 63.100 0.105 0.000 0.766 204 P CB 0.695 32.509 31.700 0.191 0.000 1.242 205 Y N 1.119 121.466 120.300 0.080 0.000 2.477 205 Y HA 0.356 4.906 4.550 -0.000 0.000 0.349 205 Y C -0.319 175.619 175.900 0.062 0.000 0.977 205 Y CA -0.620 57.520 58.100 0.066 0.000 1.214 205 Y CB -0.195 38.200 38.460 -0.110 0.000 1.124 205 Y HN 0.123 nan 8.280 nan 0.000 0.521 206 V N 4.888 124.583 119.914 -0.365 0.000 2.417 206 V HA 0.687 4.806 4.120 -0.000 0.000 0.291 206 V C -1.101 174.589 176.094 -0.672 0.000 1.024 206 V CA -0.490 61.571 62.300 -0.399 0.000 0.861 206 V CB 1.217 32.957 31.823 -0.139 0.000 0.985 206 V HN 0.932 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 0.345 175.753 175.510 -0.170 0.000 1.048 207 N CA 0.009 52.831 53.050 -0.380 0.000 1.120 207 N CB 1.613 39.728 38.487 -0.620 0.000 1.637 207 N HN 1.043 nan 8.380 nan 0.000 0.727 208 A N 1.554 124.322 122.820 -0.086 0.000 2.285 208 A HA 0.089 4.409 4.320 -0.000 0.000 0.214 208 A C 0.575 178.159 177.584 -0.001 0.000 1.188 208 A CA 1.460 53.476 52.037 -0.036 0.000 0.707 208 A CB -1.010 17.976 19.000 -0.023 0.000 0.771 208 A HN 0.817 nan 8.150 nan 0.000 0.488 209 V N -5.276 114.648 119.914 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 0.060 0.000 0.910 209 V CB 1.929 33.786 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 0.300 177.617 177.300 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 -0.933 118.670 119.600 0.004 0.000 2.296 211 M HA 0.236 4.716 4.480 -0.000 0.000 0.268 211 M C -1.035 175.223 176.300 -0.070 0.000 1.048 211 M CA -0.546 54.671 55.300 -0.138 0.000 0.966 211 M CB 2.880 35.349 32.600 -0.218 0.000 1.912 211 M HN -0.257 nan 8.290 nan 0.000 0.484 212 D N 0.620 121.021 120.400 0.002 0.000 2.569 212 D HA 0.393 5.033 4.640 -0.000 0.000 0.266 212 D C -0.686 175.556 176.300 -0.096 0.000 1.164 212 D CA -0.131 53.867 54.000 -0.002 0.000 1.071 212 D CB 2.058 42.929 40.800 0.118 0.000 1.183 212 D HN 0.463 nan 8.370 nan 0.000 0.613 213 S N 0.729 116.413 115.700 -0.027 0.000 2.455 213 S HA 0.094 4.563 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 -0.440 57.787 58.200 0.045 0.000 1.055 213 S CB -0.004 63.327 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 1.002 56.362 55.300 0.099 0.000 1.096 214 M CB -0.531 32.120 32.600 0.084 0.000 1.424 214 M HN 0.681 nan 8.290 nan 0.000 0.488 215 L N -0.984 120.309 121.223 0.117 0.000 2.269 215 L HA -0.011 4.328 4.340 -0.000 0.000 0.200 215 L C 2.459 179.499 176.870 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 -0.839 119.827 120.500 0.278 0.000 2.153 216 R HA 0.024 4.364 4.340 -0.000 0.000 0.218 216 R C 0.414 176.876 176.300 0.270 0.000 1.072 216 R CA 0.531 56.813 56.100 0.304 0.000 0.990 216 R CB -0.240 30.207 30.300 0.244 0.000 0.889 216 R HN 0.404 nan 8.270 nan 0.000 0.452 217 H N 0.675 119.821 119.070 0.127 0.000 2.547 217 H HA 0.321 4.877 4.556 -0.000 0.000 0.342 217 H C -1.013 174.346 175.328 0.051 0.000 1.048 217 H CA -0.568 55.517 56.048 0.062 0.000 1.204 217 H CB 0.999 30.792 29.762 0.051 0.000 1.493 217 H HN 0.013 nan 8.280 nan 0.000 0.511 218 N N 4.420 123.274 118.700 0.256 0.000 2.457 218 N HA 0.052 4.792 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 1.058 39.527 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 38.249 38.487 -0.510 0.000 1.005 219 N HN 0.450 nan 8.380 nan 0.000 0.427 220 W N 0.664 121.927 121.300 -0.062 0.000 2.469 220 W HA 0.489 5.149 4.660 -0.000 0.000 0.320 220 W C -0.414 176.031 176.519 -0.124 0.000 1.086 220 W CA -0.826 56.462 57.345 -0.095 0.000 1.211 220 W CB 1.393 30.805 29.460 -0.080 0.000 1.298 220 W HN -0.058 nan 8.180 nan 0.000 0.525 221 C N 6.164 125.559 119.300 0.159 0.000 2.431 221 C HA 0.772 5.231 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 58.204 59.018 0.020 0.000 1.398 221 C CB -0.458 27.228 27.740 -0.090 0.000 2.047 221 C HN 0.639 nan 8.230 nan 0.000 0.465 222 L N 7.223 128.473 121.223 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 6.043 125.969 119.914 0.019 0.000 2.656 223 V HA 0.545 4.665 4.120 -0.000 0.000 0.307 223 V C -0.491 175.635 176.094 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 33.511 31.823 -0.141 0.000 0.999 223 V HN 0.788 nan 8.190 nan 0.000 0.426 224 I N 4.854 125.502 120.570 0.130 0.000 2.447 224 I HA 0.719 4.889 4.170 -0.000 0.000 0.287 224 I C -1.477 174.763 176.117 0.204 0.000 1.023 224 I CA -0.462 60.864 61.300 0.044 0.000 1.083 224 I CB 1.393 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 8.607 129.271 120.570 0.157 0.000 2.478 225 I HA 0.437 4.607 4.170 -0.000 0.000 0.287 225 I C -2.425 173.793 176.117 0.169 0.000 1.042 225 I CA -2.073 59.373 61.300 0.243 0.000 1.067 225 I CB 2.294 40.427 38.000 0.222 0.000 1.233 225 I HN 0.406 nan 8.210 nan 0.000 0.431 226 P HA 0.119 nan 4.420 nan 0.000 0.266 226 P C 0.129 177.552 177.300 0.205 0.000 1.215 226 P CA 0.101 63.268 63.100 0.112 0.000 0.763 226 P CB 1.390 33.160 31.700 0.118 0.000 0.806 227 I N 1.302 122.017 120.570 0.243 0.000 3.098 227 I HA 0.034 4.204 4.170 -0.000 0.000 0.241 227 I C 1.120 177.366 176.117 0.214 0.000 1.081 227 I CA 0.976 62.413 61.300 0.228 0.000 1.487 227 I CB -0.740 37.408 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 0.763 64.044 63.200 0.136 0.000 0.987 228 S HN -0.038 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 -0.497 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 0.947 55.603 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 3.518 123.934 120.500 -0.140 0.000 2.539 231 R HA 0.428 4.768 4.340 -0.000 0.000 0.295 231 R C -0.666 175.520 176.300 -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 0.639 116.177 115.700 -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 -0.192 0.000 1.112 232 S CA -0.626 57.329 58.200 -0.408 0.000 0.943 232 S CB 2.064 64.777 63.200 -0.811 0.000 1.269 232 S HN 0.537 nan 8.310 nan 0.000 0.558 233 E N 0.070 120.170 120.200 -0.166 0.000 2.862 233 E HA 0.226 4.576 4.350 -0.000 0.000 0.204 233 E C 0.050 176.602 176.600 -0.081 0.000 0.966 233 E CA -0.049 56.298 56.400 -0.088 0.000 1.257 233 E CB 0.643 30.311 29.700 -0.052 0.000 1.053 233 E HN 0.840 nan 8.360 nan 0.000 0.487 234 T N -2.834 111.662 114.554 -0.097 0.000 2.862 234 T HA 0.293 4.642 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 -0.469 61.598 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 1.190 115.737 114.554 -0.012 0.000 2.829 235 T HA 0.102 4.452 4.350 -0.000 0.000 0.293 235 T C 1.038 175.749 174.700 0.018 0.000 0.970 235 T CA -0.262 61.838 62.100 0.001 0.000 1.168 235 T CB -0.532 68.339 68.868 0.004 0.000 0.911 235 T HN 0.648 nan 8.240 nan 0.000 0.535 236 S N 3.844 119.555 115.700 0.018 0.000 2.881 236 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 236 S C 1.936 176.573 174.600 0.063 0.000 0.965 236 S CA 0.247 58.471 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 1.694 117.424 115.700 0.050 0.000 2.486 237 S HA 0.129 4.599 4.470 -0.000 0.000 0.220 237 S C 0.466 175.099 174.600 0.055 0.000 1.011 237 S CA -0.098 58.131 58.200 0.048 0.000 0.921 237 S CB -0.036 63.181 63.200 0.029 0.000 0.785 237 S HN 0.346 nan 8.310 nan 0.000 0.517 238 N N 2.389 121.127 118.700 0.063 0.000 2.415 238 N HA 0.292 5.032 4.740 -0.000 0.000 0.246 238 N C -0.742 174.824 175.510 0.093 0.000 1.078 238 N CA -0.108 52.984 53.050 0.071 0.000 0.942 238 N CB 0.844 39.389 38.487 0.098 0.000 1.140 238 N HN 0.586 nan 8.380 nan 0.000 0.501 239 I N 1.786 122.382 120.570 0.044 0.000 2.377 239 I HA 0.440 4.610 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 1.411 39.370 38.000 -0.069 0.000 1.341 239 I HN 0.156 nan 8.210 nan 0.000 0.455 240 V N 8.625 128.457 119.914 -0.137 0.000 2.305 240 V HA 0.640 4.760 4.120 -0.000 0.000 0.275 240 V C -2.416 173.665 176.094 -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 32.515 31.823 -0.034 0.000 1.031 240 V HN 0.739 nan 8.190 nan 0.000 0.439 241 P HA 0.386 nan 4.420 nan 0.000 0.275 241 P C -0.550 176.807 177.300 0.095 0.000 1.270 241 P CA -0.139 62.962 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 -0.709 119.896 120.570 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 -0.278 60.995 61.300 -0.045 0.000 1.052 242 I CB 2.149 40.048 38.000 -0.169 0.000 1.237 242 I HN 0.090 nan 8.210 nan 0.000 0.435 243 T N 5.318 119.780 114.554 -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 33.092 31.823 -0.849 0.000 0.986 244 V HN 0.950 nan 8.190 nan 0.000 0.447 245 S N 5.069 120.607 115.700 -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 1.363 122.010 120.570 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 5.679 121.330 115.700 -0.082 0.000 2.774 247 S HA 0.524 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 -1.087 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 0.013 62.862 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 0.828 120.183 119.600 -0.407 0.000 2.446 249 M HA 0.226 4.706 4.480 -0.000 0.000 0.294 249 M C -0.173 175.919 176.300 -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 59.039 59.018 -0.609 0.000 2.029 250 C CB -3.295 24.181 27.740 -0.439 0.000 1.288 250 C HN 0.949 nan 8.230 nan 0.000 0.752 251 A N 0.217 122.702 122.820 -0.558 0.000 2.483 251 A HA 0.507 4.827 4.320 -0.000 0.000 0.238 251 A C 0.217 177.346 177.584 -0.759 0.000 1.070 251 A CA 0.734 52.422 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 0.143 119.784 120.200 -0.932 0.000 2.335 252 E HA 0.603 4.953 4.350 -0.000 0.000 0.280 252 E C -1.880 174.162 176.600 -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 0.736 5.263 4.527 -0.000 0.000 0.320 253 F C -0.084 175.507 175.800 -0.348 0.000 1.091 253 F CA -0.384 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 -0.456 115.242 115.700 -0.002 0.000 2.712 254 S HA 0.513 4.983 4.470 -0.000 0.000 0.279 254 S C -0.605 174.177 174.600 0.305 0.000 1.025 254 S CA -0.382 57.910 58.200 0.154 0.000 0.861 254 S CB 0.889 64.121 63.200 0.053 0.000 1.091 254 S HN 2.227 nan 8.310 nan 0.000 0.457 255 G N 0.346 109.334 108.800 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 0.374 175.428 174.900 0.257 0.000 1.141 255 G CA 0.031 45.303 45.100 0.285 0.000 1.081 255 G HN 1.944 nan 8.290 nan 0.000 0.527 256 A N 0.254 123.187 122.820 0.187 0.000 2.425 256 A HA 0.991 5.310 4.320 -0.000 0.000 0.242 256 A C 0.832 178.408 177.584 -0.013 0.000 1.077 256 A CA 1.391 53.395 52.037 -0.055 0.000 0.781 256 A CB 0.567 19.584 19.000 0.029 0.000 1.020 256 A HN 2.422 nan 8.150 nan 0.000 0.494 257 R N -1.027 119.454 120.500 -0.032 0.000 3.431 257 R HA 0.548 4.888 4.340 -0.000 0.000 0.267 257 R C 0.650 176.982 176.300 0.054 0.000 0.910 257 R CA 0.062 56.172 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 1.438 nan 8.270 nan 0.000 0.451 258 A N 0.795 123.625 122.820 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 -0.654 18.327 19.000 -0.032 0.000 0.780 258 A HN 0.819 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 -0.986 175.487 176.600 -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 1.401 120.045 118.700 -0.094 0.000 2.271 260 N HA 0.467 5.207 4.740 -0.000 0.000 0.276 260 N C -0.623 174.900 175.510 0.021 0.000 1.292 260 N CA 0.062 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 -1.133 119.501 120.570 0.106 0.000 2.802 261 I HA 0.256 4.425 4.170 -0.000 0.000 0.298 261 I C -1.171 175.002 176.117 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 39.562 38.000 -0.031 0.000 1.243 261 I HN 0.481 nan 8.210 nan 0.000 0.424 262 K N 5.219 125.577 120.400 -0.070 0.000 2.219 262 K HA 0.537 4.856 4.320 -0.000 0.000 0.258 262 K C -0.661 175.965 176.600 0.043 0.000 1.008 262 K CA -0.383 55.892 56.287 -0.019 0.000 0.928 262 K CB 0.862 33.272 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 0.073 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