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 2vff_1_B DATA FIRST_RESID 3 DATA SEQUENCE RKYFVAANWK CNGTLESIKS LTNSFNNLDF DPSKLDVVVF PVSVHYDHTR DATA SEQUENCE KLLQSKFSTG IQNVSKFGNG SYTGEVSAEI AKDLNIEYVI IGHHERRKYF DATA SEQUENCE HETDEDVREK LQASLKNNLK AVVCFGESLE QREQNKTIEV ITKQVKAFVD DATA SEQUENCE LIDNFDNVIL VYEPLWAIGT GKTATPEQAQ LVHKEIRKIV KDTCGEKQAN DATA SEQUENCE QIRILYGGSV NTENCSSLIQ QEDIDGFLVG NASLKESFVD IIKSAM 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.253 176.300 -0.079 0.000 0.893 3 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 3 R CB 0.000 30.323 30.300 0.039 0.000 0.687 4 K N 2.752 123.153 120.400 0.001 0.000 2.349 4 K HA 0.162 4.486 4.320 0.007 0.000 0.289 4 K C -0.603 176.067 176.600 0.117 0.000 1.064 4 K CA -0.196 56.097 56.287 0.010 0.000 0.947 4 K CB 0.362 32.913 32.500 0.085 0.000 1.007 4 K HN 0.336 nan 8.250 nan 0.000 0.478 5 Y N 2.962 123.295 120.300 0.055 0.000 2.652 5 Y HA 0.001 4.555 4.550 0.007 0.000 0.344 5 Y C -0.024 175.937 175.900 0.100 0.000 1.254 5 Y CA 0.180 58.301 58.100 0.035 0.000 1.480 5 Y CB 0.192 38.628 38.460 -0.040 0.000 1.345 5 Y HN 0.445 nan 8.280 nan 0.000 0.617 6 F N 1.741 121.743 119.950 0.088 0.000 2.617 6 F HA 0.567 5.098 4.527 0.008 0.000 0.325 6 F C -1.615 174.176 175.800 -0.014 0.000 1.179 6 F CA -0.836 57.181 58.000 0.029 0.000 0.965 6 F CB 0.937 39.965 39.000 0.047 0.000 1.232 6 F HN 0.090 nan 8.300 nan 0.000 0.461 7 V N 5.640 125.524 119.914 -0.052 0.000 2.378 7 V HA 0.806 4.930 4.120 0.007 0.000 0.288 7 V C -0.324 175.841 176.094 0.118 0.000 1.016 7 V CA -0.572 61.801 62.300 0.122 0.000 0.840 7 V CB 1.252 33.101 31.823 0.044 0.000 0.994 7 V HN 0.869 nan 8.190 nan 0.000 0.431 8 A N 3.969 126.991 122.820 0.336 0.000 2.342 8 A HA 0.919 5.243 4.320 0.007 0.000 0.323 8 A C 0.005 177.775 177.584 0.310 0.000 1.125 8 A CA -0.456 51.778 52.037 0.329 0.000 0.785 8 A CB 1.543 20.864 19.000 0.534 0.000 1.221 8 A HN 1.260 nan 8.150 nan 0.000 0.463 9 A N 2.609 125.509 122.820 0.133 0.000 2.280 9 A HA 0.522 4.846 4.320 0.007 0.000 0.320 9 A C -0.102 177.474 177.584 -0.015 0.000 1.366 9 A CA -0.562 51.385 52.037 -0.151 0.000 0.938 9 A CB -0.289 18.389 19.000 -0.536 0.000 1.157 9 A HN 0.719 nan 8.150 nan 0.000 0.536 10 N N 3.081 121.831 118.700 0.083 0.000 2.521 10 N HA 0.102 4.846 4.740 0.007 0.000 0.236 10 N C 0.167 175.796 175.510 0.199 0.000 1.067 10 N CA -0.666 52.443 53.050 0.099 0.000 0.939 10 N CB 0.071 38.577 38.487 0.031 0.000 1.201 10 N HN 0.673 nan 8.380 nan 0.000 0.511 11 W N 3.522 124.850 121.300 0.046 0.000 2.721 11 W HA 0.049 4.713 4.660 0.007 0.000 0.245 11 W C 1.142 177.664 176.519 0.005 0.000 1.276 11 W CA -0.245 57.107 57.345 0.012 0.000 1.342 11 W CB -0.641 28.836 29.460 0.028 0.000 1.135 11 W HN 0.527 nan 8.180 nan 0.000 0.654 12 K N -1.056 119.455 120.400 0.186 0.000 2.020 12 K HA -0.363 3.962 4.320 0.007 0.000 0.142 12 K C 0.418 177.077 176.600 0.098 0.000 1.458 12 K CA 1.518 57.843 56.287 0.064 0.000 0.544 12 K CB -1.658 30.846 32.500 0.007 0.000 0.566 12 K HN 0.058 nan 8.250 nan 0.000 0.927 13 C N 3.580 122.912 119.300 0.054 0.000 2.560 13 C HA 0.317 4.782 4.460 0.007 0.000 0.506 13 C C -0.896 174.125 174.990 0.051 0.000 1.116 13 C CA -0.383 58.664 59.018 0.049 0.000 1.425 13 C CB -2.124 25.625 27.740 0.016 0.000 1.543 13 C HN 0.342 nan 8.230 nan 0.000 0.586 14 N N 1.550 120.303 118.700 0.088 0.000 2.331 14 N HA 0.690 5.434 4.740 0.007 0.000 0.280 14 N C -0.560 174.971 175.510 0.034 0.000 1.155 14 N CA 0.146 53.215 53.050 0.031 0.000 0.822 14 N CB 2.188 40.657 38.487 -0.030 0.000 1.619 14 N HN 0.767 nan 8.380 nan 0.000 0.476 15 G N 0.072 108.853 108.800 -0.030 0.000 2.402 15 G HA2 0.155 4.119 3.960 0.007 0.000 0.666 15 G HA3 0.155 4.119 3.960 0.007 0.000 0.666 15 G C -0.901 173.967 174.900 -0.053 0.000 1.402 15 G CA -0.571 44.448 45.100 -0.135 0.000 0.920 15 G HN 0.715 nan 8.290 nan 0.000 0.651 16 T N -0.930 113.504 114.554 -0.200 0.000 2.907 16 T HA 0.689 5.043 4.350 0.007 0.000 0.290 16 T C 1.639 176.180 174.700 -0.265 0.000 1.066 16 T CA -0.304 61.703 62.100 -0.154 0.000 1.012 16 T CB 1.711 70.520 68.868 -0.099 0.000 1.184 16 T HN 0.741 nan 8.240 nan 0.000 0.522 17 L N 0.354 121.442 121.223 -0.225 0.000 2.043 17 L HA -0.115 4.229 4.340 0.007 0.000 0.212 17 L C 2.909 179.734 176.870 -0.075 0.000 1.075 17 L CA 1.532 56.199 54.840 -0.287 0.000 0.752 17 L CB -0.437 41.424 42.059 -0.330 0.000 0.891 17 L HN 0.716 nan 8.230 nan 0.000 0.432 18 E N -0.286 119.859 120.200 -0.092 0.000 2.072 18 E HA -0.152 4.203 4.350 0.007 0.000 0.190 18 E C 2.418 178.956 176.600 -0.104 0.000 0.982 18 E CA 1.541 57.900 56.400 -0.068 0.000 0.803 18 E CB -0.218 29.441 29.700 -0.067 0.000 0.755 18 E HN 0.549 nan 8.360 nan 0.000 0.453 19 S N 0.647 116.253 115.700 -0.157 0.000 2.383 19 S HA -0.078 4.396 4.470 0.007 0.000 0.227 19 S C 2.213 176.633 174.600 -0.300 0.000 1.026 19 S CA 0.705 58.773 58.200 -0.220 0.000 0.981 19 S CB -0.520 62.531 63.200 -0.249 0.000 0.818 19 S HN 0.160 nan 8.310 nan 0.000 0.472 20 I N 1.983 122.374 120.570 -0.298 0.000 2.226 20 I HA -0.158 4.016 4.170 0.007 0.000 0.245 20 I C 2.783 178.765 176.117 -0.225 0.000 1.100 20 I CA 1.548 62.658 61.300 -0.316 0.000 1.374 20 I CB -0.334 37.562 38.000 -0.175 0.000 1.057 20 I HN 0.370 nan 8.210 nan 0.000 0.413 21 K N 0.679 121.013 120.400 -0.110 0.000 2.009 21 K HA -0.255 4.069 4.320 0.007 0.000 0.210 21 K C 2.376 178.891 176.600 -0.142 0.000 1.049 21 K CA 2.129 58.348 56.287 -0.114 0.000 0.929 21 K CB -0.217 32.270 32.500 -0.021 0.000 0.714 21 K HN 0.123 nan 8.250 nan 0.000 0.440 22 S N 0.370 115.984 115.700 -0.143 0.000 2.359 22 S HA -0.158 4.316 4.470 0.007 0.000 0.224 22 S C 1.918 176.397 174.600 -0.202 0.000 1.035 22 S CA 1.349 59.464 58.200 -0.142 0.000 1.018 22 S CB -0.340 62.782 63.200 -0.130 0.000 0.876 22 S HN 0.370 nan 8.310 nan 0.000 0.448 23 L N 1.687 122.718 121.223 -0.321 0.000 2.027 23 L HA -0.027 4.318 4.340 0.007 0.000 0.206 23 L C 2.778 179.252 176.870 -0.660 0.000 1.074 23 L CA 2.684 57.214 54.840 -0.516 0.000 0.745 23 L CB -1.501 40.139 42.059 -0.698 0.000 0.898 23 L HN 0.605 nan 8.230 nan 0.000 0.433 24 T N -2.966 111.303 114.554 -0.474 0.000 2.788 24 T HA -0.220 4.135 4.350 0.007 0.000 0.268 24 T C 1.819 176.427 174.700 -0.154 0.000 1.044 24 T CA 1.550 63.445 62.100 -0.342 0.000 1.139 24 T CB -0.872 67.863 68.868 -0.222 0.000 0.867 24 T HN 0.394 nan 8.240 nan 0.000 0.454 25 N N 1.125 119.752 118.700 -0.122 0.000 2.069 25 N HA -0.116 4.628 4.740 0.007 0.000 0.191 25 N C 2.116 177.655 175.510 0.048 0.000 1.031 25 N CA 1.672 54.706 53.050 -0.027 0.000 0.852 25 N CB -0.690 37.774 38.487 -0.038 0.000 1.018 25 N HN 0.402 nan 8.380 nan 0.000 0.423 26 S N -1.184 114.537 115.700 0.035 0.000 2.368 26 S HA -0.065 4.409 4.470 0.007 0.000 0.225 26 S C 1.605 176.416 174.600 0.352 0.000 1.030 26 S CA 0.833 59.124 58.200 0.151 0.000 0.999 26 S CB -0.524 62.754 63.200 0.129 0.000 0.844 26 S HN 0.343 nan 8.310 nan 0.000 0.459 27 F N 2.645 122.652 119.950 0.095 0.000 2.095 27 F HA -0.038 4.493 4.527 0.007 0.000 0.298 27 F C 2.327 178.343 175.800 0.360 0.000 1.104 27 F CA 0.834 58.934 58.000 0.166 0.000 1.232 27 F CB -1.529 37.381 39.000 -0.151 0.000 0.987 27 F HN 0.258 nan 8.300 nan 0.000 0.475 28 N N 0.568 119.534 118.700 0.442 0.000 2.272 28 N HA -0.188 4.556 4.740 0.007 0.000 0.185 28 N C 1.330 177.023 175.510 0.306 0.000 1.014 28 N CA 1.092 54.400 53.050 0.430 0.000 0.870 28 N CB -0.936 37.692 38.487 0.235 0.000 0.975 28 N HN 0.491 nan 8.380 nan 0.000 0.433 29 N N 0.030 118.880 118.700 0.249 0.000 2.443 29 N HA -0.100 4.644 4.740 0.007 0.000 0.184 29 N C 0.112 175.727 175.510 0.175 0.000 1.037 29 N CA -0.093 53.061 53.050 0.174 0.000 0.896 29 N CB 0.074 38.646 38.487 0.141 0.000 0.959 29 N HN 0.099 nan 8.380 nan 0.000 0.442 30 L N 1.733 123.107 121.223 0.252 0.000 2.315 30 L HA 0.118 4.462 4.340 0.007 0.000 0.283 30 L C -0.514 176.475 176.870 0.199 0.000 1.089 30 L CA -0.128 54.845 54.840 0.221 0.000 0.833 30 L CB 0.626 42.832 42.059 0.245 0.000 1.170 30 L HN -0.108 nan 8.230 nan 0.000 0.442 31 D N 5.595 126.060 120.400 0.109 0.000 2.393 31 D HA 0.238 4.882 4.640 0.007 0.000 0.232 31 D C -0.881 175.459 176.300 0.067 0.000 1.192 31 D CA 0.052 54.064 54.000 0.020 0.000 0.882 31 D CB -0.094 40.708 40.800 0.003 0.000 1.038 31 D HN 0.287 nan 8.370 nan 0.000 0.499 32 F N 0.979 120.861 119.950 -0.114 0.000 2.593 32 F HA 0.520 5.052 4.527 0.007 0.000 0.320 32 F C -0.660 175.063 175.800 -0.129 0.000 1.060 32 F CA -1.331 56.595 58.000 -0.124 0.000 0.940 32 F CB 1.217 40.119 39.000 -0.163 0.000 1.268 32 F HN -0.069 nan 8.300 nan 0.000 0.475 33 D N 3.308 123.721 120.400 0.022 0.000 2.412 33 D HA 0.335 4.979 4.640 0.007 0.000 0.224 33 D C -1.827 174.502 176.300 0.048 0.000 1.093 33 D CA -2.674 51.283 54.000 -0.071 0.000 0.850 33 D CB 1.749 42.540 40.800 -0.016 0.000 1.046 33 D HN 0.322 nan 8.370 nan 0.000 0.507 34 P HA -0.093 nan 4.420 nan 0.000 0.234 34 P C 0.994 178.331 177.300 0.061 0.000 1.167 34 P CA 0.503 63.651 63.100 0.080 0.000 0.763 34 P CB 0.170 31.844 31.700 -0.042 0.000 0.835 35 S N -0.860 114.854 115.700 0.023 0.000 2.527 35 S HA 0.063 4.537 4.470 0.007 0.000 0.222 35 S C 1.711 176.333 174.600 0.035 0.000 0.985 35 S CA 0.358 58.574 58.200 0.027 0.000 0.921 35 S CB -0.500 62.704 63.200 0.006 0.000 0.772 35 S HN 0.154 nan 8.310 nan 0.000 0.529 36 K N 0.562 120.991 120.400 0.047 0.000 2.308 36 K HA 0.388 4.712 4.320 0.007 0.000 0.197 36 K C 0.268 176.898 176.600 0.051 0.000 1.049 36 K CA 0.374 56.684 56.287 0.039 0.000 0.991 36 K CB 0.239 32.763 32.500 0.040 0.000 0.836 36 K HN 0.573 nan 8.250 nan 0.000 0.500 37 L N -2.033 119.240 121.223 0.083 0.000 2.556 37 L HA 0.528 4.873 4.340 0.007 0.000 0.257 37 L C -1.929 174.957 176.870 0.026 0.000 0.955 37 L CA -1.205 53.674 54.840 0.064 0.000 0.850 37 L CB 2.091 44.178 42.059 0.045 0.000 1.398 37 L HN -0.263 nan 8.230 nan 0.000 0.412 38 D N 2.375 122.747 120.400 -0.047 0.000 2.249 38 D HA 0.475 5.119 4.640 0.007 0.000 0.246 38 D C -0.644 175.408 176.300 -0.412 0.000 1.114 38 D CA -0.020 53.851 54.000 -0.215 0.000 0.854 38 D CB 2.721 43.305 40.800 -0.361 0.000 1.132 38 D HN 0.373 nan 8.370 nan 0.000 0.461 39 V N 3.117 122.831 119.914 -0.333 0.000 2.349 39 V HA 0.241 4.366 4.120 0.007 0.000 0.284 39 V C 0.038 176.024 176.094 -0.179 0.000 1.014 39 V CA -0.756 61.349 62.300 -0.325 0.000 0.826 39 V CB 1.753 33.261 31.823 -0.526 0.000 1.009 39 V HN 0.243 nan 8.190 nan 0.000 0.431 40 V N 5.452 125.180 119.914 -0.311 0.000 2.495 40 V HA 0.542 4.666 4.120 0.007 0.000 0.298 40 V C -0.153 175.751 176.094 -0.318 0.000 1.031 40 V CA -0.727 61.342 62.300 -0.386 0.000 0.871 40 V CB 2.052 33.441 31.823 -0.723 0.000 0.988 40 V HN 0.541 nan 8.190 nan 0.000 0.432 41 V N 5.000 124.662 119.914 -0.421 0.000 2.398 41 V HA 0.477 4.601 4.120 0.007 0.000 0.286 41 V C -0.721 174.961 176.094 -0.686 0.000 1.026 41 V CA -0.302 61.673 62.300 -0.542 0.000 0.868 41 V CB 1.377 32.862 31.823 -0.562 0.000 0.982 41 V HN 0.729 nan 8.190 nan 0.000 0.443 42 F N 7.176 126.875 119.950 -0.419 0.000 2.310 42 F HA 0.429 4.961 4.527 0.008 0.000 0.365 42 F C -1.949 173.724 175.800 -0.210 0.000 1.080 42 F CA -2.189 55.692 58.000 -0.198 0.000 1.187 42 F CB 1.269 40.220 39.000 -0.081 0.000 1.465 42 F HN 0.344 nan 8.300 nan 0.000 0.496 43 P HA 0.182 nan 4.420 nan 0.000 0.278 43 P C -0.158 177.327 177.300 0.307 0.000 1.266 43 P CA -0.283 62.963 63.100 0.244 0.000 0.807 43 P CB 1.580 33.428 31.700 0.247 0.000 1.094 44 V N 1.314 121.435 119.914 0.346 0.000 2.814 44 V HA -0.111 4.014 4.120 0.007 0.000 0.307 44 V C 2.361 178.545 176.094 0.149 0.000 1.089 44 V CA 1.167 63.569 62.300 0.169 0.000 1.212 44 V CB -0.275 31.561 31.823 0.021 0.000 0.912 44 V HN 0.850 nan 8.190 nan 0.000 0.497 45 S N 4.160 119.909 115.700 0.082 0.000 2.380 45 S HA -0.229 4.246 4.470 0.007 0.000 0.229 45 S C 1.676 176.335 174.600 0.099 0.000 1.050 45 S CA 1.928 60.177 58.200 0.081 0.000 1.100 45 S CB -1.026 62.183 63.200 0.015 0.000 0.984 45 S HN 1.250 nan 8.310 nan 0.000 0.434 46 V N -0.694 119.219 119.914 -0.001 0.000 3.078 46 V HA 0.025 4.149 4.120 0.007 0.000 0.265 46 V C 1.818 177.960 176.094 0.080 0.000 1.122 46 V CA 1.722 64.017 62.300 -0.009 0.000 1.141 46 V CB -1.638 30.127 31.823 -0.097 0.000 0.735 46 V HN 0.674 nan 8.190 nan 0.000 0.498 47 H N -2.501 116.660 119.070 0.150 0.000 2.575 47 H HA 0.164 4.725 4.556 0.008 0.000 0.267 47 H C 1.771 177.222 175.328 0.205 0.000 0.966 47 H CA 0.588 56.746 56.048 0.182 0.000 1.165 47 H CB 0.209 30.100 29.762 0.216 0.000 1.433 47 H HN 0.510 nan 8.280 nan 0.000 0.544 48 Y N 1.957 122.377 120.300 0.201 0.000 2.097 48 Y HA -0.325 4.230 4.550 0.008 0.000 0.282 48 Y C 2.149 178.118 175.900 0.114 0.000 1.152 48 Y CA 2.174 60.349 58.100 0.126 0.000 1.136 48 Y CB -0.160 38.347 38.460 0.078 0.000 0.975 48 Y HN 0.152 nan 8.280 nan 0.000 0.498 49 D N -1.488 119.039 120.400 0.210 0.000 2.104 49 D HA -0.261 4.383 4.640 0.007 0.000 0.194 49 D C 2.099 178.433 176.300 0.057 0.000 0.994 49 D CA 1.820 55.892 54.000 0.119 0.000 0.830 49 D CB -0.356 40.544 40.800 0.167 0.000 0.959 49 D HN 0.526 nan 8.370 nan 0.000 0.452 50 H N -0.787 118.292 119.070 0.015 0.000 2.319 50 H HA -0.068 4.493 4.556 0.007 0.000 0.299 50 H C 1.876 177.174 175.328 -0.051 0.000 1.092 50 H CA 2.403 58.448 56.048 -0.004 0.000 1.302 50 H CB -0.493 29.284 29.762 0.025 0.000 1.373 50 H HN 0.074 nan 8.280 nan 0.000 0.497 51 T N 0.104 114.615 114.554 -0.072 0.000 2.737 51 T HA -0.132 4.222 4.350 0.007 0.000 0.265 51 T C 2.062 176.605 174.700 -0.262 0.000 1.038 51 T CA 1.480 63.480 62.100 -0.168 0.000 1.144 51 T CB -0.201 68.620 68.868 -0.078 0.000 0.866 51 T HN 0.180 nan 8.240 nan 0.000 0.434 52 R N 1.626 121.904 120.500 -0.370 0.000 2.081 52 R HA 0.019 4.363 4.340 0.007 0.000 0.235 52 R C 2.161 178.360 176.300 -0.168 0.000 1.131 52 R CA 1.563 57.459 56.100 -0.340 0.000 0.960 52 R CB -0.278 29.733 30.300 -0.482 0.000 0.856 52 R HN 0.304 nan 8.270 nan 0.000 0.436 53 K N -0.221 120.095 120.400 -0.140 0.000 2.097 53 K HA -0.063 4.261 4.320 0.007 0.000 0.205 53 K C 2.021 178.561 176.600 -0.100 0.000 1.050 53 K CA 1.454 57.690 56.287 -0.086 0.000 0.938 53 K CB -0.105 32.364 32.500 -0.051 0.000 0.718 53 K HN 0.223 nan 8.250 nan 0.000 0.442 54 L N 0.903 122.025 121.223 -0.169 0.000 2.131 54 L HA -0.011 4.333 4.340 0.007 0.000 0.206 54 L C 1.021 177.832 176.870 -0.099 0.000 1.087 54 L CA 0.245 54.984 54.840 -0.167 0.000 0.767 54 L CB -0.132 41.754 42.059 -0.289 0.000 0.917 54 L HN 0.081 nan 8.230 nan 0.000 0.441 55 L N 0.456 121.620 121.223 -0.099 0.000 2.397 55 L HA 0.073 4.417 4.340 0.007 0.000 0.271 55 L C 0.437 177.370 176.870 0.104 0.000 1.148 55 L CA -0.032 54.791 54.840 -0.028 0.000 0.825 55 L CB 0.604 42.610 42.059 -0.088 0.000 1.117 55 L HN 0.183 nan 8.230 nan 0.000 0.456 56 Q N 1.010 120.962 119.800 0.253 0.000 2.454 56 Q HA 0.045 4.389 4.340 0.007 0.000 0.247 56 Q C 1.083 177.202 176.000 0.198 0.000 1.028 56 Q CA -0.262 55.663 55.803 0.204 0.000 0.910 56 Q CB 0.890 29.740 28.738 0.187 0.000 1.276 56 Q HN 0.657 nan 8.270 nan 0.000 0.489 57 S N 1.046 116.790 115.700 0.073 0.000 2.442 57 S HA -0.178 4.297 4.470 0.007 0.000 0.236 57 S C 1.519 176.122 174.600 0.004 0.000 1.007 57 S CA 1.406 59.631 58.200 0.041 0.000 0.965 57 S CB -0.106 63.097 63.200 0.005 0.000 0.773 57 S HN 0.564 nan 8.310 nan 0.000 0.504 58 K N 0.675 121.012 120.400 -0.106 0.000 2.211 58 K HA -0.079 4.245 4.320 0.007 0.000 0.204 58 K C -0.098 176.421 176.600 -0.135 0.000 1.047 58 K CA 0.783 56.882 56.287 -0.314 0.000 0.935 58 K CB -0.420 31.582 32.500 -0.830 0.000 0.728 58 K HN 0.273 nan 8.250 nan 0.000 0.452 59 F N 2.648 122.679 119.950 0.135 0.000 2.427 59 F HA 0.138 4.669 4.527 0.007 0.000 0.352 59 F C 0.596 176.436 175.800 0.067 0.000 1.100 59 F CA -0.675 57.433 58.000 0.181 0.000 1.191 59 F CB 1.281 40.372 39.000 0.152 0.000 1.128 59 F HN -0.080 nan 8.300 nan 0.000 0.533 60 S N 0.989 116.811 115.700 0.203 0.000 2.652 60 S HA 0.661 5.136 4.470 0.007 0.000 0.270 60 S C -0.016 174.599 174.600 0.026 0.000 1.243 60 S CA -0.816 57.466 58.200 0.136 0.000 0.999 60 S CB 1.413 64.730 63.200 0.195 0.000 0.973 60 S HN 0.690 nan 8.310 nan 0.000 0.544 61 T N -1.452 113.130 114.554 0.046 0.000 2.901 61 T HA 0.889 5.244 4.350 0.007 0.000 0.293 61 T C -0.136 174.568 174.700 0.006 0.000 1.084 61 T CA -0.794 61.263 62.100 -0.071 0.000 1.008 61 T CB 1.867 70.707 68.868 -0.047 0.000 1.170 61 T HN 0.853 nan 8.240 nan 0.000 0.509 62 G N -0.008 108.689 108.800 -0.172 0.000 2.606 62 G HA2 0.690 4.655 3.960 0.007 0.000 0.300 62 G HA3 0.690 4.655 3.960 0.007 0.000 0.300 62 G C -1.438 173.610 174.900 0.247 0.000 1.360 62 G CA -0.879 44.223 45.100 0.003 0.000 0.783 62 G HN 1.206 nan 8.290 nan 0.000 0.484 63 I N -2.953 117.847 120.570 0.383 0.000 2.957 63 I HA 0.563 4.738 4.170 0.007 0.000 0.310 63 I C 0.418 176.737 176.117 0.336 0.000 1.063 63 I CA -1.154 60.335 61.300 0.316 0.000 1.033 63 I CB 2.419 40.464 38.000 0.074 0.000 1.230 63 I HN 0.494 nan 8.210 nan 0.000 0.447 64 Q N 1.309 121.208 119.800 0.165 0.000 2.360 64 Q HA 0.275 4.619 4.340 0.007 0.000 0.202 64 Q C -0.188 175.794 176.000 -0.030 0.000 0.915 64 Q CA 0.243 56.055 55.803 0.015 0.000 0.943 64 Q CB 0.269 29.005 28.738 -0.003 0.000 1.064 64 Q HN 0.711 nan 8.270 nan 0.000 0.511 65 N N -0.946 117.754 118.700 0.001 0.000 3.043 65 N HA 0.372 5.116 4.740 0.007 0.000 0.243 65 N C -2.218 173.282 175.510 -0.016 0.000 1.347 65 N CA -0.371 52.666 53.050 -0.023 0.000 0.896 65 N CB 2.216 40.676 38.487 -0.045 0.000 1.501 65 N HN -0.098 nan 8.380 nan 0.000 0.504 66 V N 0.719 120.614 119.914 -0.031 0.000 3.087 66 V HA 0.478 4.602 4.120 0.007 0.000 0.306 66 V C -0.460 175.603 176.094 -0.052 0.000 1.187 66 V CA -0.416 61.863 62.300 -0.035 0.000 0.999 66 V CB 2.020 33.825 31.823 -0.031 0.000 1.049 66 V HN 0.780 nan 8.190 nan 0.000 0.431 67 S N 2.839 118.511 115.700 -0.046 0.000 2.572 67 S HA 0.212 4.686 4.470 0.007 0.000 0.279 67 S C 1.089 175.596 174.600 -0.155 0.000 1.341 67 S CA 0.460 58.623 58.200 -0.061 0.000 1.043 67 S CB 0.774 63.972 63.200 -0.003 0.000 0.887 67 S HN 0.894 nan 8.310 nan 0.000 0.516 68 K N 2.813 123.027 120.400 -0.310 0.000 2.418 68 K HA 0.088 4.413 4.320 0.007 0.000 0.195 68 K C -0.298 175.953 176.600 -0.582 0.000 1.035 68 K CA 0.537 56.542 56.287 -0.470 0.000 1.003 68 K CB -0.111 32.032 32.500 -0.596 0.000 0.793 68 K HN 0.464 nan 8.250 nan 0.000 0.494 69 F N 1.272 121.044 119.950 -0.298 0.000 2.440 69 F HA 0.452 4.980 4.527 0.001 0.000 0.328 69 F C 1.450 177.066 175.800 -0.308 0.000 1.070 69 F CA -0.935 56.783 58.000 -0.470 0.000 1.011 69 F CB 1.054 39.315 39.000 -1.232 0.000 1.226 69 F HN -0.028 nan 8.300 nan 0.000 0.491 70 G N 0.237 109.036 108.800 -0.003 0.000 2.504 70 G HA2 0.155 4.119 3.960 0.007 0.000 0.257 70 G HA3 0.155 4.119 3.960 0.007 0.000 0.257 70 G C -0.586 174.386 174.900 0.121 0.000 1.451 70 G CA -0.919 44.210 45.100 0.049 0.000 1.059 70 G HN 0.706 nan 8.290 nan 0.000 0.550 71 N N -0.496 118.283 118.700 0.132 0.000 2.453 71 N HA 0.433 5.177 4.740 0.007 0.000 0.253 71 N C 0.534 176.189 175.510 0.242 0.000 1.252 71 N CA 0.995 54.140 53.050 0.158 0.000 0.917 71 N CB 0.668 39.208 38.487 0.088 0.000 1.117 71 N HN 0.930 nan 8.380 nan 0.000 0.442 72 G N -0.427 108.487 108.800 0.190 0.000 2.247 72 G HA2 -0.144 3.821 3.960 0.007 0.000 0.229 72 G HA3 -0.144 3.821 3.960 0.007 0.000 0.229 72 G C -1.152 173.643 174.900 -0.174 0.000 1.345 72 G CA -0.805 44.316 45.100 0.034 0.000 1.100 72 G HN 0.395 nan 8.290 nan 0.000 0.473 73 S N 1.155 116.507 115.700 -0.580 0.000 4.087 73 S HA 0.481 4.955 4.470 0.007 0.000 0.213 73 S C -1.032 173.005 174.600 -0.939 0.000 1.415 73 S CA 0.063 57.904 58.200 -0.599 0.000 0.893 73 S CB -0.694 62.233 63.200 -0.454 0.000 1.529 73 S HN 0.416 nan 8.310 nan 0.000 0.457 74 Y N 0.096 120.326 120.300 -0.118 0.000 2.511 74 Y HA 0.211 4.764 4.550 0.004 0.000 0.356 74 Y C 0.722 176.582 175.900 -0.066 0.000 1.002 74 Y CA -1.011 57.006 58.100 -0.139 0.000 1.127 74 Y CB -0.148 38.225 38.460 -0.145 0.000 1.137 74 Y HN 0.123 nan 8.280 nan 0.000 0.652 75 T N 1.448 116.002 114.554 0.001 0.000 2.849 75 T HA 0.215 4.570 4.350 0.007 0.000 0.289 75 T C 1.290 176.005 174.700 0.026 0.000 1.010 75 T CA 1.991 64.093 62.100 0.003 0.000 1.161 75 T CB 0.201 69.054 68.868 -0.025 0.000 0.989 75 T HN 1.061 nan 8.240 nan 0.000 0.523 76 G N 2.882 111.693 108.800 0.020 0.000 2.217 76 G HA2 -0.191 3.774 3.960 0.007 0.000 0.246 76 G HA3 -0.191 3.774 3.960 0.007 0.000 0.246 76 G C 0.004 174.912 174.900 0.015 0.000 0.990 76 G CA -0.306 44.798 45.100 0.007 0.000 0.627 76 G HN 0.627 nan 8.290 nan 0.000 0.522 77 E N -0.089 120.144 120.200 0.055 0.000 2.248 77 E HA 0.609 4.963 4.350 0.007 0.000 0.272 77 E C -0.110 176.516 176.600 0.044 0.000 1.008 77 E CA -0.564 55.873 56.400 0.061 0.000 0.856 77 E CB 2.091 31.867 29.700 0.127 0.000 1.120 77 E HN 0.235 nan 8.360 nan 0.000 0.397 78 V N 2.219 122.144 119.914 0.019 0.000 2.350 78 V HA 0.160 4.284 4.120 0.007 0.000 0.285 78 V C 0.364 176.460 176.094 0.002 0.000 1.014 78 V CA -0.750 61.553 62.300 0.005 0.000 0.831 78 V CB 1.196 33.008 31.823 -0.019 0.000 1.000 78 V HN 0.706 nan 8.190 nan 0.000 0.433 79 S N 4.195 119.903 115.700 0.013 0.000 2.593 79 S HA 0.484 4.958 4.470 0.007 0.000 0.269 79 S C 1.451 176.042 174.600 -0.015 0.000 1.334 79 S CA 0.113 58.316 58.200 0.004 0.000 1.015 79 S CB 1.643 64.859 63.200 0.027 0.000 0.912 79 S HN 1.048 nan 8.310 nan 0.000 0.541 80 A N 1.507 124.313 122.820 -0.024 0.000 1.940 80 A HA -0.088 4.236 4.320 0.007 0.000 0.219 80 A C 2.001 179.572 177.584 -0.023 0.000 1.176 80 A CA 1.847 53.867 52.037 -0.028 0.000 0.631 80 A CB -1.152 17.828 19.000 -0.033 0.000 0.814 80 A HN 0.909 nan 8.150 nan 0.000 0.446 81 E N 0.074 120.267 120.200 -0.011 0.000 2.058 81 E HA -0.159 4.195 4.350 0.007 0.000 0.194 81 E C 1.803 178.397 176.600 -0.008 0.000 0.997 81 E CA 1.374 57.771 56.400 -0.005 0.000 0.801 81 E CB -0.367 29.339 29.700 0.009 0.000 0.746 81 E HN 0.706 nan 8.360 nan 0.000 0.450 82 I N 0.419 120.985 120.570 -0.008 0.000 2.179 82 I HA -0.302 3.873 4.170 0.007 0.000 0.242 82 I C 2.303 178.396 176.117 -0.039 0.000 1.088 82 I CA 1.033 62.324 61.300 -0.015 0.000 1.357 82 I CB -0.365 37.629 38.000 -0.009 0.000 1.051 82 I HN 0.122 nan 8.210 nan 0.000 0.409 83 A N 0.825 123.613 122.820 -0.054 0.000 1.883 83 A HA -0.304 4.021 4.320 0.007 0.000 0.217 83 A C 2.389 179.934 177.584 -0.066 0.000 1.186 83 A CA 2.215 54.200 52.037 -0.086 0.000 0.624 83 A CB -0.631 18.322 19.000 -0.079 0.000 0.822 83 A HN 0.387 nan 8.150 nan 0.000 0.444 84 K N -0.442 119.933 120.400 -0.041 0.000 2.032 84 K HA -0.260 4.065 4.320 0.007 0.000 0.209 84 K C 1.762 178.350 176.600 -0.019 0.000 1.048 84 K CA 2.000 58.269 56.287 -0.030 0.000 0.927 84 K CB -0.318 32.169 32.500 -0.022 0.000 0.712 84 K HN 0.432 nan 8.250 nan 0.000 0.441 85 D N 0.286 120.677 120.400 -0.015 0.000 2.221 85 D HA -0.137 4.507 4.640 0.007 0.000 0.204 85 D C 1.545 177.846 176.300 0.001 0.000 0.982 85 D CA 0.959 54.956 54.000 -0.004 0.000 0.857 85 D CB 0.105 40.904 40.800 -0.001 0.000 0.934 85 D HN 0.290 nan 8.370 nan 0.000 0.475 86 L N -0.562 120.654 121.223 -0.011 0.000 2.592 86 L HA 0.210 4.554 4.340 0.007 0.000 0.227 86 L C 0.133 177.020 176.870 0.028 0.000 1.127 86 L CA -0.050 54.793 54.840 0.006 0.000 0.884 86 L CB -0.554 41.485 42.059 -0.034 0.000 1.065 86 L HN -0.004 nan 8.230 nan 0.000 0.457 87 N N 0.814 119.520 118.700 0.009 0.000 2.725 87 N HA -0.197 4.547 4.740 0.007 0.000 0.251 87 N C -0.319 175.214 175.510 0.038 0.000 1.031 87 N CA 0.245 53.307 53.050 0.020 0.000 0.720 87 N CB -1.016 37.495 38.487 0.041 0.000 0.930 87 N HN 0.295 nan 8.380 nan 0.000 0.543 88 I N 0.546 121.095 120.570 -0.035 0.000 2.363 88 I HA -0.014 4.160 4.170 0.007 0.000 0.292 88 I C 1.680 177.781 176.117 -0.026 0.000 1.075 88 I CA 0.141 61.398 61.300 -0.073 0.000 1.333 88 I CB 1.007 38.821 38.000 -0.311 0.000 1.415 88 I HN 0.316 nan 8.210 nan 0.000 0.502 89 E N 5.575 125.787 120.200 0.021 0.000 2.046 89 E HA -0.094 4.260 4.350 0.007 0.000 0.190 89 E C -0.368 176.073 176.600 -0.265 0.000 0.982 89 E CA 1.097 57.416 56.400 -0.135 0.000 0.800 89 E CB 0.361 29.971 29.700 -0.149 0.000 0.756 89 E HN 0.532 nan 8.360 nan 0.000 0.449 90 Y N -0.533 119.827 120.300 0.101 0.000 2.509 90 Y HA 0.396 4.950 4.550 0.007 0.000 0.341 90 Y C -0.335 175.741 175.900 0.294 0.000 1.038 90 Y CA -1.216 57.017 58.100 0.223 0.000 1.089 90 Y CB 2.010 40.679 38.460 0.349 0.000 1.241 90 Y HN -0.186 nan 8.280 nan 0.000 0.468 91 V N 0.421 120.601 119.914 0.443 0.000 2.789 91 V HA 0.631 4.756 4.120 0.007 0.000 0.311 91 V C -0.692 175.511 176.094 0.182 0.000 1.073 91 V CA -1.198 61.281 62.300 0.297 0.000 0.921 91 V CB 1.768 33.659 31.823 0.112 0.000 1.009 91 V HN 0.662 nan 8.190 nan 0.000 0.426 92 I N 4.225 124.791 120.570 -0.007 0.000 2.396 92 I HA 0.526 4.701 4.170 0.007 0.000 0.292 92 I C -0.427 175.643 176.117 -0.078 0.000 0.999 92 I CA -0.245 60.956 61.300 -0.166 0.000 1.310 92 I CB 1.366 39.158 38.000 -0.347 0.000 1.404 92 I HN 0.523 nan 8.210 nan 0.000 0.496 93 I N 4.186 124.705 120.570 -0.084 0.000 2.582 93 I HA 0.406 4.580 4.170 0.007 0.000 0.292 93 I C 0.752 176.828 176.117 -0.068 0.000 1.066 93 I CA -0.413 60.838 61.300 -0.082 0.000 1.053 93 I CB 1.967 39.889 38.000 -0.130 0.000 1.241 93 I HN 0.852 nan 8.210 nan 0.000 0.421 94 G N 3.285 112.071 108.800 -0.023 0.000 2.148 94 G HA2 -0.259 3.705 3.960 0.007 0.000 0.254 94 G HA3 -0.259 3.705 3.960 0.007 0.000 0.254 94 G C 0.422 175.343 174.900 0.036 0.000 0.981 94 G CA -0.100 45.006 45.100 0.009 0.000 0.670 94 G HN 0.802 nan 8.290 nan 0.000 0.528 95 H N 1.365 120.405 119.070 -0.050 0.000 3.140 95 H HA -0.010 4.550 4.556 0.006 0.000 0.316 95 H C 2.173 177.463 175.328 -0.063 0.000 0.986 95 H CA 1.068 57.080 56.048 -0.060 0.000 1.397 95 H CB 0.404 30.107 29.762 -0.097 0.000 1.377 95 H HN 0.621 nan 8.280 nan 0.000 0.585 96 H N 3.813 122.724 119.070 -0.266 0.000 2.460 96 H HA -0.145 4.415 4.556 0.006 0.000 0.297 96 H C 1.018 176.320 175.328 -0.043 0.000 1.103 96 H CA 1.650 57.609 56.048 -0.148 0.000 1.292 96 H CB 0.071 29.686 29.762 -0.244 0.000 1.376 96 H HN 0.680 nan 8.280 nan 0.000 0.531 97 E N 0.632 120.562 120.200 -0.449 0.000 2.150 97 E HA -0.075 4.280 4.350 0.007 0.000 0.193 97 E C 2.486 179.046 176.600 -0.066 0.000 0.985 97 E CA 0.604 56.812 56.400 -0.320 0.000 0.814 97 E CB 0.134 29.767 29.700 -0.111 0.000 0.752 97 E HN 0.532 nan 8.360 nan 0.000 0.466 98 R N 0.189 120.745 120.500 0.093 0.000 2.100 98 R HA 0.071 4.416 4.340 0.007 0.000 0.220 98 R C 2.254 178.611 176.300 0.095 0.000 1.091 98 R CA 0.494 56.740 56.100 0.243 0.000 0.986 98 R CB -0.077 30.351 30.300 0.213 0.000 0.888 98 R HN 0.068 nan 8.270 nan 0.000 0.444 99 R N 0.957 121.464 120.500 0.012 0.000 2.096 99 R HA -0.130 4.214 4.340 0.007 0.000 0.235 99 R C 2.270 178.483 176.300 -0.145 0.000 1.127 99 R CA 1.421 57.510 56.100 -0.019 0.000 0.968 99 R CB -0.124 30.185 30.300 0.015 0.000 0.861 99 R HN 0.121 nan 8.270 nan 0.000 0.440 100 K N 0.159 120.395 120.400 -0.274 0.000 2.005 100 K HA -0.107 4.218 4.320 0.007 0.000 0.206 100 K C 1.646 177.857 176.600 -0.648 0.000 1.044 100 K CA 1.308 57.312 56.287 -0.471 0.000 0.942 100 K CB -0.071 32.046 32.500 -0.639 0.000 0.727 100 K HN 0.151 nan 8.250 nan 0.000 0.439 101 Y N -1.304 118.650 120.300 -0.576 0.000 2.420 101 Y HA 0.037 4.590 4.550 0.006 0.000 0.292 101 Y C 0.921 176.166 175.900 -1.091 0.000 1.119 101 Y CA 0.237 57.772 58.100 -0.940 0.000 1.229 101 Y CB 0.417 38.090 38.460 -1.311 0.000 1.026 101 Y HN 0.015 nan 8.280 nan 0.000 0.554 102 F N -2.042 117.851 119.950 -0.095 0.000 2.724 102 F HA 0.260 4.790 4.527 0.004 0.000 0.310 102 F C 0.068 175.901 175.800 0.055 0.000 1.107 102 F CA -0.403 57.602 58.000 0.010 0.000 1.218 102 F CB 0.050 39.083 39.000 0.056 0.000 1.042 102 F HN 0.057 nan 8.300 nan 0.000 0.540 103 H N 0.259 119.403 119.070 0.122 0.000 2.741 103 H HA -0.226 4.342 4.556 0.019 0.000 0.305 103 H C 0.620 176.003 175.328 0.092 0.000 1.169 103 H CA 0.760 56.858 56.048 0.083 0.000 1.144 103 H CB -1.547 28.261 29.762 0.076 0.000 1.397 103 H HN 0.543 nan 8.280 nan 0.000 0.409 104 E N 1.844 122.136 120.200 0.153 0.000 2.415 104 E HA 0.145 4.499 4.350 0.007 0.000 0.263 104 E C 0.721 177.375 176.600 0.089 0.000 0.995 104 E CA 0.474 56.941 56.400 0.112 0.000 0.915 104 E CB 0.725 30.482 29.700 0.095 0.000 0.951 104 E HN 0.435 nan 8.360 nan 0.000 0.449 105 T N 1.172 115.770 114.554 0.074 0.000 2.937 105 T HA 0.185 4.539 4.350 0.007 0.000 0.283 105 T C 0.725 175.460 174.700 0.059 0.000 1.012 105 T CA -0.837 61.303 62.100 0.067 0.000 0.997 105 T CB 1.192 70.096 68.868 0.059 0.000 1.136 105 T HN 0.343 nan 8.240 nan 0.000 0.551 106 D N 0.107 120.546 120.400 0.066 0.000 2.123 106 D HA -0.113 4.531 4.640 0.007 0.000 0.196 106 D C 1.823 178.162 176.300 0.064 0.000 0.992 106 D CA 1.425 55.473 54.000 0.080 0.000 0.833 106 D CB -0.135 40.707 40.800 0.071 0.000 0.954 106 D HN 0.772 nan 8.370 nan 0.000 0.455 107 E N 1.102 121.324 120.200 0.037 0.000 2.106 107 E HA -0.146 4.208 4.350 0.007 0.000 0.192 107 E C 1.385 177.978 176.600 -0.012 0.000 0.984 107 E CA 1.161 57.571 56.400 0.015 0.000 0.806 107 E CB -0.125 29.579 29.700 0.008 0.000 0.750 107 E HN 0.104 nan 8.360 nan 0.000 0.458 108 D N -0.424 119.965 120.400 -0.017 0.000 2.123 108 D HA -0.142 4.503 4.640 0.007 0.000 0.196 108 D C 2.009 178.275 176.300 -0.057 0.000 0.992 108 D CA 1.364 55.331 54.000 -0.056 0.000 0.833 108 D CB -0.314 40.469 40.800 -0.029 0.000 0.954 108 D HN 0.128 nan 8.370 nan 0.000 0.455 109 V N 0.883 120.786 119.914 -0.018 0.000 2.295 109 V HA -0.232 3.892 4.120 0.007 0.000 0.246 109 V C 2.582 178.648 176.094 -0.046 0.000 1.049 109 V CA 1.663 63.938 62.300 -0.043 0.000 1.024 109 V CB -0.441 31.378 31.823 -0.007 0.000 0.648 109 V HN 0.152 nan 8.190 nan 0.000 0.447 110 R N 0.016 120.533 120.500 0.028 0.000 2.091 110 R HA -0.215 4.129 4.340 0.007 0.000 0.238 110 R C 2.280 178.570 176.300 -0.016 0.000 1.136 110 R CA 2.138 58.269 56.100 0.051 0.000 0.959 110 R CB -0.184 30.155 30.300 0.065 0.000 0.856 110 R HN 0.632 nan 8.270 nan 0.000 0.437 111 E N -0.048 120.118 120.200 -0.057 0.000 2.107 111 E HA -0.151 4.204 4.350 0.007 0.000 0.191 111 E C 2.029 178.559 176.600 -0.117 0.000 0.982 111 E CA 1.158 57.499 56.400 -0.099 0.000 0.809 111 E CB 0.128 29.734 29.700 -0.156 0.000 0.756 111 E HN 0.326 nan 8.360 nan 0.000 0.459 112 K N 0.489 120.816 120.400 -0.122 0.000 2.057 112 K HA -0.142 4.182 4.320 0.007 0.000 0.206 112 K C 2.164 178.707 176.600 -0.096 0.000 1.050 112 K CA 0.692 56.908 56.287 -0.118 0.000 0.935 112 K CB -0.131 32.302 32.500 -0.113 0.000 0.715 112 K HN 0.019 nan 8.250 nan 0.000 0.439 113 L N 1.906 123.070 121.223 -0.098 0.000 2.012 113 L HA -0.227 4.117 4.340 0.007 0.000 0.210 113 L C 2.251 179.087 176.870 -0.058 0.000 1.073 113 L CA 1.755 56.541 54.840 -0.091 0.000 0.748 113 L CB -0.524 41.471 42.059 -0.107 0.000 0.891 113 L HN 0.182 nan 8.230 nan 0.000 0.431 114 Q N -0.939 118.834 119.800 -0.046 0.000 2.045 114 Q HA -0.259 4.085 4.340 0.007 0.000 0.206 114 Q C 2.210 178.184 176.000 -0.043 0.000 0.991 114 Q CA 2.244 58.025 55.803 -0.037 0.000 0.851 114 Q CB -0.356 28.360 28.738 -0.035 0.000 0.911 114 Q HN 0.713 nan 8.270 nan 0.000 0.418 115 A N 0.322 123.107 122.820 -0.058 0.000 1.902 115 A HA -0.225 4.100 4.320 0.007 0.000 0.217 115 A C 2.188 179.745 177.584 -0.045 0.000 1.181 115 A CA 1.934 53.938 52.037 -0.054 0.000 0.623 115 A CB -0.778 18.177 19.000 -0.075 0.000 0.818 115 A HN 0.543 nan 8.150 nan 0.000 0.443 116 S N 0.207 115.877 115.700 -0.049 0.000 2.355 116 S HA -0.103 4.371 4.470 0.007 0.000 0.222 116 S C 1.924 176.501 174.600 -0.039 0.000 1.031 116 S CA 1.467 59.642 58.200 -0.042 0.000 0.993 116 S CB -0.841 62.335 63.200 -0.040 0.000 0.859 116 S HN 0.440 nan 8.310 nan 0.000 0.453 117 L N 1.515 122.714 121.223 -0.041 0.000 2.046 117 L HA -0.056 4.289 4.340 0.007 0.000 0.208 117 L C 2.910 179.761 176.870 -0.031 0.000 1.077 117 L CA 1.721 56.538 54.840 -0.039 0.000 0.747 117 L CB -0.594 41.440 42.059 -0.042 0.000 0.896 117 L HN 0.392 nan 8.230 nan 0.000 0.432 118 K N 0.414 120.798 120.400 -0.027 0.000 2.113 118 K HA -0.188 4.136 4.320 0.007 0.000 0.208 118 K C 1.263 177.852 176.600 -0.019 0.000 1.047 118 K CA 1.498 57.773 56.287 -0.020 0.000 0.928 118 K CB 0.024 32.513 32.500 -0.018 0.000 0.716 118 K HN 0.358 nan 8.250 nan 0.000 0.446 119 N N 0.892 119.577 118.700 -0.024 0.000 2.251 119 N HA -0.044 4.700 4.740 0.007 0.000 0.217 119 N C -0.550 174.942 175.510 -0.029 0.000 1.124 119 N CA 0.126 53.162 53.050 -0.023 0.000 0.843 119 N CB 0.228 38.700 38.487 -0.023 0.000 1.024 119 N HN 0.343 nan 8.380 nan 0.000 0.501 120 N N 0.706 119.387 118.700 -0.032 0.000 2.741 120 N HA -0.175 4.570 4.740 0.007 0.000 0.250 120 N C -0.980 174.494 175.510 -0.059 0.000 1.115 120 N CA 0.145 53.171 53.050 -0.040 0.000 0.724 120 N CB -1.063 37.404 38.487 -0.033 0.000 1.090 120 N HN 0.261 nan 8.380 nan 0.000 0.558 121 L N 1.022 122.211 121.223 -0.057 0.000 2.334 121 L HA 0.355 4.700 4.340 0.007 0.000 0.277 121 L C 0.606 177.432 176.870 -0.074 0.000 1.075 121 L CA -0.362 54.436 54.840 -0.070 0.000 0.804 121 L CB 1.099 43.135 42.059 -0.039 0.000 1.174 121 L HN 0.007 nan 8.230 nan 0.000 0.438 122 K N 1.986 122.307 120.400 -0.131 0.000 2.201 122 K HA 0.626 4.951 4.320 0.007 0.000 0.278 122 K C -0.498 176.174 176.600 0.121 0.000 1.027 122 K CA -0.404 55.844 56.287 -0.065 0.000 0.909 122 K CB 1.650 33.998 32.500 -0.254 0.000 1.062 122 K HN 0.677 nan 8.250 nan 0.000 0.465 123 A N 2.531 125.416 122.820 0.109 0.000 2.318 123 A HA 0.448 4.772 4.320 0.007 0.000 0.324 123 A C -0.681 176.945 177.584 0.069 0.000 1.170 123 A CA -0.727 51.359 52.037 0.081 0.000 0.810 123 A CB 1.001 19.983 19.000 -0.030 0.000 1.198 123 A HN 0.462 nan 8.150 nan 0.000 0.484 124 V N 4.026 123.977 119.914 0.062 0.000 2.294 124 V HA 0.285 4.410 4.120 0.007 0.000 0.272 124 V C -0.347 175.687 176.094 -0.100 0.000 1.027 124 V CA -0.323 61.954 62.300 -0.038 0.000 0.823 124 V CB 0.939 32.742 31.823 -0.033 0.000 1.030 124 V HN 0.612 nan 8.190 nan 0.000 0.457 125 V N 4.310 124.156 119.914 -0.114 0.000 2.370 125 V HA 0.375 4.499 4.120 0.007 0.000 0.283 125 V C 0.152 176.230 176.094 -0.025 0.000 1.023 125 V CA -0.444 61.754 62.300 -0.170 0.000 0.857 125 V CB 1.385 32.927 31.823 -0.468 0.000 0.985 125 V HN 0.877 nan 8.190 nan 0.000 0.443 126 C N 6.154 125.433 119.300 -0.035 0.000 2.358 126 C HA 0.937 5.401 4.460 0.007 0.000 0.342 126 C C -0.129 174.934 174.990 0.122 0.000 1.234 126 C CA -0.696 58.268 59.018 -0.089 0.000 1.969 126 C CB 0.036 27.681 27.740 -0.158 0.000 2.346 126 C HN 0.892 nan 8.230 nan 0.000 0.525 127 F N -0.295 119.663 119.950 0.014 0.000 2.779 127 F HA 0.929 5.459 4.527 0.006 0.000 0.316 127 F C -0.141 175.702 175.800 0.070 0.000 1.164 127 F CA -0.348 57.695 58.000 0.072 0.000 0.924 127 F CB 1.153 40.255 39.000 0.170 0.000 1.348 127 F HN 1.008 nan 8.300 nan 0.000 0.467 128 G N 0.421 109.406 108.800 0.308 0.000 2.358 128 G HA2 0.431 4.396 3.960 0.007 0.000 0.303 128 G HA3 0.431 4.396 3.960 0.007 0.000 0.303 128 G C -2.403 172.627 174.900 0.216 0.000 1.537 128 G CA -0.701 44.540 45.100 0.235 0.000 0.928 128 G HN 1.041 nan 8.290 nan 0.000 0.656 129 E N 0.197 120.579 120.200 0.303 0.000 2.222 129 E HA 0.705 5.060 4.350 0.007 0.000 0.272 129 E C 0.535 177.273 176.600 0.231 0.000 0.982 129 E CA -0.066 56.477 56.400 0.238 0.000 0.842 129 E CB 1.712 31.550 29.700 0.230 0.000 1.144 129 E HN 0.950 nan 8.360 nan 0.000 0.397 130 S N 2.063 117.853 115.700 0.151 0.000 2.655 130 S HA 0.089 4.563 4.470 0.007 0.000 0.265 130 S C 1.240 175.951 174.600 0.185 0.000 1.240 130 S CA -0.579 57.701 58.200 0.132 0.000 0.986 130 S CB 0.710 63.953 63.200 0.072 0.000 0.985 130 S HN 0.568 nan 8.310 nan 0.000 0.562 131 L N 0.886 122.216 121.223 0.179 0.000 2.012 131 L HA -0.036 4.308 4.340 0.007 0.000 0.210 131 L C 2.632 179.549 176.870 0.078 0.000 1.073 131 L CA 2.316 57.260 54.840 0.173 0.000 0.748 131 L CB -1.231 40.916 42.059 0.147 0.000 0.891 131 L HN 1.012 nan 8.230 nan 0.000 0.431 132 E N -1.093 119.142 120.200 0.059 0.000 2.058 132 E HA -0.298 4.056 4.350 0.007 0.000 0.194 132 E C 2.130 178.742 176.600 0.020 0.000 0.997 132 E CA 1.682 58.102 56.400 0.033 0.000 0.801 132 E CB -0.110 29.609 29.700 0.031 0.000 0.746 132 E HN 0.677 nan 8.360 nan 0.000 0.450 133 Q N -0.135 119.685 119.800 0.033 0.000 2.084 133 Q HA -0.182 4.162 4.340 0.007 0.000 0.202 133 Q C 2.320 178.313 176.000 -0.013 0.000 0.978 133 Q CA 1.490 57.306 55.803 0.022 0.000 0.844 133 Q CB -0.162 28.606 28.738 0.049 0.000 0.898 133 Q HN 0.146 nan 8.270 nan 0.000 0.426 134 R N 1.082 121.558 120.500 -0.039 0.000 2.075 134 R HA -0.151 4.193 4.340 0.007 0.000 0.232 134 R C 1.735 177.954 176.300 -0.136 0.000 1.126 134 R CA 1.453 57.460 56.100 -0.154 0.000 0.963 134 R CB 0.084 30.161 30.300 -0.372 0.000 0.858 134 R HN 0.264 nan 8.270 nan 0.000 0.435 135 E N -0.037 120.113 120.200 -0.084 0.000 2.265 135 E HA -0.199 4.155 4.350 0.007 0.000 0.196 135 E C 1.473 178.045 176.600 -0.046 0.000 0.996 135 E CA 0.923 57.285 56.400 -0.062 0.000 0.832 135 E CB 0.126 29.810 29.700 -0.027 0.000 0.756 135 E HN 0.496 nan 8.360 nan 0.000 0.491 136 Q N 0.223 120.001 119.800 -0.037 0.000 2.320 136 Q HA 0.076 4.421 4.340 0.007 0.000 0.201 136 Q C -0.414 175.565 176.000 -0.034 0.000 0.910 136 Q CA -0.220 55.566 55.803 -0.027 0.000 0.946 136 Q CB 0.407 29.137 28.738 -0.013 0.000 1.062 136 Q HN 0.195 nan 8.270 nan 0.000 0.503 137 N N 0.834 119.502 118.700 -0.053 0.000 2.740 137 N HA -0.199 4.545 4.740 0.007 0.000 0.248 137 N C -0.277 175.208 175.510 -0.041 0.000 1.062 137 N CA 0.892 53.907 53.050 -0.057 0.000 0.704 137 N CB -0.751 37.707 38.487 -0.049 0.000 0.968 137 N HN 0.388 nan 8.380 nan 0.000 0.547 138 K N -0.450 119.931 120.400 -0.033 0.000 2.358 138 K HA 0.124 4.448 4.320 0.007 0.000 0.197 138 K C 1.455 178.054 176.600 -0.002 0.000 1.025 138 K CA 0.156 56.435 56.287 -0.013 0.000 1.104 138 K CB 0.384 32.884 32.500 -0.001 0.000 0.855 138 K HN 0.150 nan 8.250 nan 0.000 0.531 139 T N 2.098 116.643 114.554 -0.015 0.000 2.597 139 T HA -0.208 4.147 4.350 0.007 0.000 0.267 139 T C 1.792 176.505 174.700 0.022 0.000 1.053 139 T CA 1.522 63.630 62.100 0.013 0.000 1.165 139 T CB -0.194 68.657 68.868 -0.028 0.000 0.863 139 T HN 0.179 nan 8.240 nan 0.000 0.427 140 I N 0.706 121.271 120.570 -0.008 0.000 2.179 140 I HA -0.172 4.002 4.170 0.007 0.000 0.242 140 I C 2.789 178.899 176.117 -0.012 0.000 1.088 140 I CA 1.473 62.764 61.300 -0.015 0.000 1.357 140 I CB -0.443 37.541 38.000 -0.027 0.000 1.051 140 I HN 0.372 nan 8.210 nan 0.000 0.409 141 E N 1.053 121.247 120.200 -0.010 0.000 2.058 141 E HA -0.212 4.143 4.350 0.007 0.000 0.194 141 E C 2.331 178.930 176.600 -0.002 0.000 0.997 141 E CA 1.823 58.217 56.400 -0.011 0.000 0.801 141 E CB 0.097 29.791 29.700 -0.009 0.000 0.746 141 E HN 0.269 nan 8.360 nan 0.000 0.450 142 V N 1.290 121.218 119.914 0.022 0.000 2.261 142 V HA -0.273 3.851 4.120 0.007 0.000 0.246 142 V C 2.440 178.566 176.094 0.053 0.000 1.047 142 V CA 1.846 64.174 62.300 0.047 0.000 1.015 142 V CB -0.401 31.470 31.823 0.080 0.000 0.642 142 V HN 0.345 nan 8.190 nan 0.000 0.446 143 I N -0.194 120.419 120.570 0.072 0.000 2.315 143 I HA -0.208 3.967 4.170 0.007 0.000 0.248 143 I C 2.513 178.573 176.117 -0.095 0.000 1.117 143 I CA 1.625 62.967 61.300 0.069 0.000 1.404 143 I CB -0.642 37.452 38.000 0.157 0.000 1.071 143 I HN 0.332 nan 8.210 nan 0.000 0.419 144 T N 0.654 115.159 114.554 -0.080 0.000 2.684 144 T HA -0.262 4.093 4.350 0.007 0.000 0.267 144 T C 1.939 176.550 174.700 -0.148 0.000 1.036 144 T CA 1.617 63.643 62.100 -0.124 0.000 1.148 144 T CB -0.221 68.597 68.868 -0.082 0.000 0.863 144 T HN 0.317 nan 8.240 nan 0.000 0.436 145 K N 0.797 121.141 120.400 -0.093 0.000 2.032 145 K HA -0.169 4.155 4.320 0.007 0.000 0.209 145 K C 2.458 178.993 176.600 -0.107 0.000 1.048 145 K CA 1.450 57.688 56.287 -0.081 0.000 0.927 145 K CB -0.116 32.364 32.500 -0.033 0.000 0.712 145 K HN 0.401 nan 8.250 nan 0.000 0.441 146 Q N 0.023 119.769 119.800 -0.090 0.000 2.084 146 Q HA -0.139 4.206 4.340 0.007 0.000 0.202 146 Q C 2.171 178.017 176.000 -0.256 0.000 0.978 146 Q CA 1.658 57.424 55.803 -0.061 0.000 0.844 146 Q CB 0.007 28.780 28.738 0.059 0.000 0.898 146 Q HN 0.168 nan 8.270 nan 0.000 0.426 147 V N 1.294 120.878 119.914 -0.549 0.000 2.358 147 V HA -0.234 3.890 4.120 0.007 0.000 0.246 147 V C 1.943 177.461 176.094 -0.960 0.000 1.047 147 V CA 1.693 63.403 62.300 -0.983 0.000 1.035 147 V CB -0.368 30.991 31.823 -0.774 0.000 0.658 147 V HN 0.282 nan 8.190 nan 0.000 0.452 148 K N 0.160 120.258 120.400 -0.502 0.000 2.362 148 K HA -0.018 4.307 4.320 0.007 0.000 0.200 148 K C 2.165 178.599 176.600 -0.277 0.000 1.046 148 K CA 0.994 57.072 56.287 -0.348 0.000 0.952 148 K CB -0.279 32.099 32.500 -0.203 0.000 0.753 148 K HN 0.484 nan 8.250 nan 0.000 0.466 149 A N 1.065 123.738 122.820 -0.246 0.000 2.024 149 A HA -0.160 4.165 4.320 0.007 0.000 0.220 149 A C 1.676 179.268 177.584 0.013 0.000 1.164 149 A CA 1.498 53.500 52.037 -0.059 0.000 0.643 149 A CB -0.393 18.648 19.000 0.069 0.000 0.806 149 A HN 0.513 nan 8.150 nan 0.000 0.451 150 F N -5.044 114.866 119.950 -0.067 0.000 2.912 150 F HA 0.353 4.883 4.527 0.005 0.000 0.357 150 F C 1.254 177.018 175.800 -0.059 0.000 1.003 150 F CA 0.172 58.137 58.000 -0.059 0.000 1.132 150 F CB -0.067 38.900 39.000 -0.055 0.000 1.055 150 F HN -0.116 nan 8.300 nan 0.000 0.572 151 V N 3.117 122.735 119.914 -0.493 0.000 2.594 151 V HA -0.239 3.886 4.120 0.007 0.000 0.253 151 V C 2.146 178.215 176.094 -0.042 0.000 1.069 151 V CA 2.795 64.939 62.300 -0.261 0.000 1.082 151 V CB -0.617 30.977 31.823 -0.382 0.000 0.680 151 V HN 0.619 nan 8.190 nan 0.000 0.469 152 D N -0.725 119.647 120.400 -0.046 0.000 2.350 152 D HA -0.173 4.472 4.640 0.007 0.000 0.216 152 D C 1.798 178.108 176.300 0.017 0.000 0.968 152 D CA 0.869 54.870 54.000 0.003 0.000 0.894 152 D CB -0.203 40.590 40.800 -0.012 0.000 0.909 152 D HN 0.508 nan 8.370 nan 0.000 0.520 153 L N 0.261 121.498 121.223 0.022 0.000 2.492 153 L HA 0.168 4.513 4.340 0.007 0.000 0.223 153 L C 1.142 177.988 176.870 -0.039 0.000 1.132 153 L CA 0.002 54.849 54.840 0.011 0.000 0.850 153 L CB -0.041 42.038 42.059 0.035 0.000 0.966 153 L HN -0.100 nan 8.230 nan 0.000 0.454 154 I N 1.879 122.391 120.570 -0.096 0.000 2.505 154 I HA -0.063 4.111 4.170 0.007 0.000 0.287 154 I C 0.661 176.599 176.117 -0.299 0.000 1.104 154 I CA 0.067 61.175 61.300 -0.321 0.000 1.387 154 I CB 0.568 38.150 38.000 -0.698 0.000 1.404 154 I HN 0.166 nan 8.210 nan 0.000 0.528 155 D N 4.209 124.490 120.400 -0.197 0.000 2.433 155 D HA 0.020 4.664 4.640 0.007 0.000 0.211 155 D C 0.159 176.455 176.300 -0.006 0.000 1.114 155 D CA -0.091 53.885 54.000 -0.041 0.000 0.837 155 D CB 0.153 40.950 40.800 -0.006 0.000 0.984 155 D HN 0.549 nan 8.370 nan 0.000 0.505 156 N N -0.516 118.105 118.700 -0.132 0.000 2.519 156 N HA 0.214 4.959 4.740 0.007 0.000 0.291 156 N C -1.096 174.350 175.510 -0.108 0.000 1.107 156 N CA -0.534 52.511 53.050 -0.010 0.000 0.904 156 N CB 0.809 39.299 38.487 0.005 0.000 1.500 156 N HN -0.241 nan 8.380 nan 0.000 0.510 157 F N 1.048 121.024 119.950 0.044 0.000 2.773 157 F HA 0.197 4.728 4.527 0.007 0.000 0.304 157 F C 1.075 176.910 175.800 0.059 0.000 1.129 157 F CA -0.054 57.976 58.000 0.050 0.000 1.378 157 F CB 0.398 39.423 39.000 0.042 0.000 1.095 157 F HN 0.528 nan 8.300 nan 0.000 0.565 158 D N -0.904 119.592 120.400 0.160 0.000 2.327 158 D HA -0.013 4.631 4.640 0.007 0.000 0.205 158 D C 1.455 177.826 176.300 0.118 0.000 0.989 158 D CA 0.565 54.649 54.000 0.140 0.000 0.873 158 D CB -0.063 40.815 40.800 0.130 0.000 0.955 158 D HN 0.173 nan 8.370 nan 0.000 0.515 159 N N -0.059 118.674 118.700 0.055 0.000 2.325 159 N HA 0.034 4.779 4.740 0.007 0.000 0.182 159 N C -0.136 175.388 175.510 0.023 0.000 1.088 159 N CA 0.189 53.261 53.050 0.038 0.000 0.879 159 N CB 1.488 39.969 38.487 -0.010 0.000 0.983 159 N HN -0.016 nan 8.380 nan 0.000 0.471 160 V N 1.675 121.577 119.914 -0.019 0.000 2.495 160 V HA 0.461 4.585 4.120 0.007 0.000 0.298 160 V C -0.544 175.546 176.094 -0.008 0.000 1.031 160 V CA -0.777 61.507 62.300 -0.027 0.000 0.871 160 V CB 2.003 33.778 31.823 -0.079 0.000 0.988 160 V HN -0.131 nan 8.190 nan 0.000 0.432 161 I N 5.380 125.922 120.570 -0.047 0.000 2.436 161 I HA 0.447 4.621 4.170 0.007 0.000 0.289 161 I C -0.254 175.824 176.117 -0.065 0.000 1.010 161 I CA -0.098 61.119 61.300 -0.139 0.000 1.098 161 I CB 1.722 39.422 38.000 -0.501 0.000 1.266 161 I HN 0.357 nan 8.210 nan 0.000 0.434 162 L N 6.095 127.337 121.223 0.031 0.000 2.357 162 L HA 0.662 5.007 4.340 0.007 0.000 0.273 162 L C -0.616 176.237 176.870 -0.029 0.000 1.080 162 L CA -0.945 53.984 54.840 0.148 0.000 0.803 162 L CB 1.325 43.601 42.059 0.361 0.000 1.174 162 L HN 0.246 nan 8.230 nan 0.000 0.443 163 V N 2.196 122.004 119.914 -0.177 0.000 2.482 163 V HA 0.191 4.316 4.120 0.007 0.000 0.295 163 V C -0.925 174.786 176.094 -0.639 0.000 1.026 163 V CA -0.677 61.446 62.300 -0.296 0.000 0.856 163 V CB 1.549 33.237 31.823 -0.226 0.000 1.001 163 V HN 0.456 nan 8.190 nan 0.000 0.424 164 Y N 4.168 124.107 120.300 -0.602 0.000 2.404 164 Y HA 0.443 4.997 4.550 0.006 0.000 0.344 164 Y C 0.383 176.046 175.900 -0.396 0.000 0.995 164 Y CA -0.657 57.089 58.100 -0.589 0.000 1.201 164 Y CB 0.800 39.054 38.460 -0.344 0.000 1.151 164 Y HN 0.690 nan 8.280 nan 0.000 0.517 165 E N 8.989 128.638 120.200 -0.918 0.000 2.081 165 E HA 0.221 4.575 4.350 0.007 0.000 0.276 165 E C -2.535 173.399 176.600 -1.110 0.000 0.950 165 E CA -2.272 53.581 56.400 -0.913 0.000 0.776 165 E CB 0.955 30.273 29.700 -0.637 0.000 1.094 165 E HN 0.457 nan 8.360 nan 0.000 0.402 166 P HA 0.054 nan 4.420 nan 0.000 0.252 166 P C 0.644 177.460 177.300 -0.808 0.000 1.727 166 P CA 0.025 62.562 63.100 -0.937 0.000 1.134 166 P CB 0.116 31.268 31.700 -0.912 0.000 1.876 167 L N 1.465 122.412 121.223 -0.461 0.000 2.187 167 L HA -0.123 4.222 4.340 0.007 0.000 0.213 167 L C 2.459 179.205 176.870 -0.206 0.000 1.100 167 L CA 1.360 55.974 54.840 -0.376 0.000 0.765 167 L CB -1.068 40.853 42.059 -0.230 0.000 0.904 167 L HN 0.402 nan 8.230 nan 0.000 0.437 168 W N 0.652 121.890 121.300 -0.104 0.000 2.421 168 W HA -0.003 4.661 4.660 0.006 0.000 0.270 168 W C 1.422 177.918 176.519 -0.039 0.000 1.233 168 W CA 0.747 58.066 57.345 -0.044 0.000 1.226 168 W CB -0.616 28.846 29.460 0.005 0.000 1.121 168 W HN 0.157 nan 8.180 nan 0.000 0.579 169 A N 0.498 122.898 122.820 -0.700 0.000 2.503 169 A HA 0.409 4.733 4.320 0.007 0.000 0.263 169 A C 0.142 177.484 177.584 -0.404 0.000 1.258 169 A CA -0.343 51.311 52.037 -0.638 0.000 0.936 169 A CB -0.436 17.880 19.000 -1.139 0.000 1.070 169 A HN 0.166 nan 8.150 nan 0.000 0.522 170 I N 0.213 120.576 120.570 -0.346 0.000 2.359 170 I HA 0.454 4.628 4.170 0.007 0.000 0.284 170 I C 1.224 177.258 176.117 -0.138 0.000 1.018 170 I CA 0.010 61.155 61.300 -0.258 0.000 1.173 170 I CB 1.302 39.078 38.000 -0.372 0.000 1.326 170 I HN 0.333 nan 8.210 nan 0.000 0.462 171 G N 3.861 112.612 108.800 -0.081 0.000 2.179 171 G HA2 -0.331 3.634 3.960 0.007 0.000 0.257 171 G HA3 -0.331 3.634 3.960 0.007 0.000 0.257 171 G C 0.742 175.630 174.900 -0.019 0.000 1.010 171 G CA 0.873 45.954 45.100 -0.032 0.000 0.736 171 G HN 0.703 nan 8.290 nan 0.000 0.513 172 T N -3.848 110.691 114.554 -0.025 0.000 3.001 172 T HA 0.465 4.819 4.350 0.007 0.000 0.251 172 T C 2.319 177.032 174.700 0.020 0.000 1.040 172 T CA 1.550 63.654 62.100 0.008 0.000 0.985 172 T CB 0.612 69.500 68.868 0.033 0.000 1.011 172 T HN 2.090 nan 8.240 nan 0.000 0.509 173 G N 1.495 110.299 108.800 0.007 0.000 2.199 173 G HA2 -0.206 3.759 3.960 0.007 0.000 0.254 173 G HA3 -0.206 3.759 3.960 0.007 0.000 0.254 173 G C 0.066 174.985 174.900 0.031 0.000 0.982 173 G CA 0.010 45.120 45.100 0.017 0.000 0.632 173 G HN 0.583 nan 8.290 nan 0.000 0.529 174 K N 0.627 121.054 120.400 0.044 0.000 2.098 174 K HA 0.653 4.977 4.320 0.007 0.000 0.261 174 K C -0.178 176.434 176.600 0.020 0.000 0.987 174 K CA 0.032 56.374 56.287 0.093 0.000 0.916 174 K CB 1.624 34.258 32.500 0.223 0.000 1.039 174 K HN 0.212 nan 8.250 nan 0.000 0.455 175 T N -0.417 114.177 114.554 0.067 0.000 2.848 175 T HA 0.586 4.940 4.350 0.007 0.000 0.285 175 T C -1.165 173.568 174.700 0.054 0.000 0.995 175 T CA -0.685 61.417 62.100 0.003 0.000 0.970 175 T CB 0.978 69.861 68.868 0.026 0.000 0.976 175 T HN 0.515 nan 8.240 nan 0.000 0.441 176 A N 3.893 126.664 122.820 -0.081 0.000 2.289 176 A HA 0.637 4.961 4.320 0.007 0.000 0.298 176 A C 0.821 178.463 177.584 0.097 0.000 1.208 176 A CA -0.517 51.560 52.037 0.066 0.000 0.845 176 A CB 0.034 18.983 19.000 -0.085 0.000 1.125 176 A HN 1.030 nan 8.150 nan 0.000 0.517 177 T N 0.986 115.630 114.554 0.150 0.000 2.904 177 T HA 0.422 4.776 4.350 0.007 0.000 0.290 177 T C -1.904 172.797 174.700 0.001 0.000 1.018 177 T CA -1.484 60.652 62.100 0.060 0.000 1.075 177 T CB 0.898 69.808 68.868 0.069 0.000 0.986 177 T HN 0.300 nan 8.240 nan 0.000 0.523 178 P HA -0.117 nan 4.420 nan 0.000 0.217 178 P C 1.412 178.671 177.300 -0.068 0.000 1.148 178 P CA 1.089 64.114 63.100 -0.126 0.000 0.828 178 P CB 0.099 31.737 31.700 -0.103 0.000 0.783 179 E N -0.012 120.179 120.200 -0.015 0.000 2.051 179 E HA -0.251 4.103 4.350 0.007 0.000 0.192 179 E C 2.005 178.630 176.600 0.042 0.000 0.991 179 E CA 1.195 57.600 56.400 0.008 0.000 0.799 179 E CB -0.341 29.368 29.700 0.016 0.000 0.748 179 E HN 0.247 nan 8.360 nan 0.000 0.449 180 Q N 0.068 119.923 119.800 0.092 0.000 2.050 180 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 180 Q C 2.270 178.399 176.000 0.216 0.000 0.980 180 Q CA 1.494 57.398 55.803 0.169 0.000 0.840 180 Q CB -0.211 28.708 28.738 0.301 0.000 0.898 180 Q HN 0.397 nan 8.270 nan 0.000 0.424 181 A N 0.941 123.876 122.820 0.191 0.000 1.883 181 A HA -0.305 4.019 4.320 0.007 0.000 0.217 181 A C 2.070 179.728 177.584 0.124 0.000 1.186 181 A CA 1.868 54.036 52.037 0.218 0.000 0.624 181 A CB -0.692 18.214 19.000 -0.157 0.000 0.822 181 A HN 0.331 nan 8.150 nan 0.000 0.444 182 Q N 0.150 119.943 119.800 -0.013 0.000 2.096 182 Q HA -0.118 4.226 4.340 0.007 0.000 0.204 182 Q C 1.804 177.842 176.000 0.063 0.000 0.982 182 Q CA 1.973 57.766 55.803 -0.016 0.000 0.850 182 Q CB -0.624 28.092 28.738 -0.036 0.000 0.901 182 Q HN 0.644 nan 8.270 nan 0.000 0.422 183 L N -0.703 120.554 121.223 0.058 0.000 2.017 183 L HA -0.174 4.170 4.340 0.007 0.000 0.208 183 L C 2.343 179.232 176.870 0.032 0.000 1.073 183 L CA 1.150 56.015 54.840 0.041 0.000 0.745 183 L CB -0.542 41.533 42.059 0.027 0.000 0.894 183 L HN 0.151 nan 8.230 nan 0.000 0.432 184 V N -0.869 119.062 119.914 0.028 0.000 2.295 184 V HA -0.326 3.798 4.120 0.007 0.000 0.246 184 V C 2.360 178.412 176.094 -0.071 0.000 1.049 184 V CA 1.933 64.161 62.300 -0.121 0.000 1.024 184 V CB -0.867 30.682 31.823 -0.456 0.000 0.648 184 V HN 0.421 nan 8.190 nan 0.000 0.447 185 H N 0.177 119.201 119.070 -0.076 0.000 2.352 185 H HA -0.166 4.395 4.556 0.008 0.000 0.299 185 H C 2.294 177.631 175.328 0.014 0.000 1.097 185 H CA 2.064 58.116 56.048 0.007 0.000 1.311 185 H CB -0.202 29.596 29.762 0.060 0.000 1.377 185 H HN 0.366 nan 8.280 nan 0.000 0.504 186 K N 0.792 121.268 120.400 0.126 0.000 2.026 186 K HA -0.187 4.137 4.320 0.007 0.000 0.208 186 K C 1.863 178.480 176.600 0.030 0.000 1.048 186 K CA 1.760 58.087 56.287 0.066 0.000 0.929 186 K CB 0.058 32.584 32.500 0.044 0.000 0.713 186 K HN 0.376 nan 8.250 nan 0.000 0.439 187 E N 0.519 120.724 120.200 0.008 0.000 2.058 187 E HA -0.210 4.144 4.350 0.007 0.000 0.194 187 E C 2.058 178.649 176.600 -0.015 0.000 0.997 187 E CA 1.690 58.081 56.400 -0.015 0.000 0.801 187 E CB -0.165 29.514 29.700 -0.037 0.000 0.746 187 E HN 0.350 nan 8.360 nan 0.000 0.450 188 I N 0.563 121.128 120.570 -0.010 0.000 2.179 188 I HA -0.287 3.888 4.170 0.007 0.000 0.242 188 I C 2.702 178.834 176.117 0.024 0.000 1.088 188 I CA 1.113 62.425 61.300 0.019 0.000 1.357 188 I CB -0.229 37.811 38.000 0.068 0.000 1.051 188 I HN 0.015 nan 8.210 nan 0.000 0.409 189 R N 1.045 121.567 120.500 0.037 0.000 2.096 189 R HA -0.238 4.106 4.340 0.007 0.000 0.235 189 R C 2.301 178.605 176.300 0.007 0.000 1.127 189 R CA 1.562 57.684 56.100 0.037 0.000 0.968 189 R CB -0.066 30.264 30.300 0.051 0.000 0.861 189 R HN 0.042 nan 8.270 nan 0.000 0.440 190 K N 0.870 121.269 120.400 -0.001 0.000 2.057 190 K HA -0.089 4.236 4.320 0.007 0.000 0.207 190 K C 1.743 178.325 176.600 -0.030 0.000 1.049 190 K CA 1.526 57.803 56.287 -0.016 0.000 0.931 190 K CB -0.321 32.169 32.500 -0.016 0.000 0.714 190 K HN 0.207 nan 8.250 nan 0.000 0.440 191 I N -0.078 120.470 120.570 -0.037 0.000 2.163 191 I HA -0.284 3.890 4.170 0.007 0.000 0.243 191 I C 2.011 178.090 176.117 -0.063 0.000 1.085 191 I CA 1.086 62.349 61.300 -0.062 0.000 1.347 191 I CB -0.230 37.717 38.000 -0.089 0.000 1.044 191 I HN -0.069 nan 8.210 nan 0.000 0.408 192 V N 0.776 120.667 119.914 -0.039 0.000 2.407 192 V HA -0.314 3.810 4.120 0.007 0.000 0.248 192 V C 2.486 178.557 176.094 -0.037 0.000 1.055 192 V CA 1.907 64.199 62.300 -0.014 0.000 1.049 192 V CB -0.763 31.087 31.823 0.046 0.000 0.662 192 V HN 0.421 nan 8.190 nan 0.000 0.455 193 K N 0.072 120.445 120.400 -0.044 0.000 2.026 193 K HA -0.231 4.093 4.320 0.007 0.000 0.208 193 K C 1.899 178.466 176.600 -0.055 0.000 1.048 193 K CA 1.960 58.212 56.287 -0.059 0.000 0.929 193 K CB -0.261 32.212 32.500 -0.046 0.000 0.713 193 K HN 0.420 nan 8.250 nan 0.000 0.439 194 D N -0.129 120.242 120.400 -0.048 0.000 2.149 194 D HA -0.144 4.500 4.640 0.007 0.000 0.198 194 D C 1.882 178.154 176.300 -0.047 0.000 0.990 194 D CA 1.987 55.959 54.000 -0.046 0.000 0.839 194 D CB -0.226 40.546 40.800 -0.047 0.000 0.948 194 D HN 0.521 nan 8.370 nan 0.000 0.460 195 T N -3.311 111.214 114.554 -0.050 0.000 3.040 195 T HA 0.050 4.404 4.350 0.007 0.000 0.252 195 T C 2.007 176.695 174.700 -0.020 0.000 1.064 195 T CA 0.272 62.345 62.100 -0.044 0.000 1.110 195 T CB -0.146 68.681 68.868 -0.067 0.000 0.921 195 T HN 0.140 nan 8.240 nan 0.000 0.480 196 C N 0.542 119.826 119.300 -0.027 0.000 3.637 196 C HA 0.745 5.209 4.460 0.007 0.000 0.439 196 C C 1.332 176.249 174.990 -0.123 0.000 1.443 196 C CA -0.179 58.821 59.018 -0.029 0.000 2.037 196 C CB -0.123 27.633 27.740 0.027 0.000 2.957 196 C HN 1.029 nan 8.230 nan 0.000 0.669 197 G N 0.855 109.582 108.800 -0.121 0.000 2.539 197 G HA2 -0.049 3.915 3.960 0.007 0.000 0.686 197 G HA3 -0.049 3.915 3.960 0.007 0.000 0.686 197 G C 0.005 174.815 174.900 -0.150 0.000 1.258 197 G CA 0.152 45.176 45.100 -0.128 0.000 0.846 197 G HN 0.209 nan 8.290 nan 0.000 0.647 198 E N 0.048 120.182 120.200 -0.110 0.000 2.047 198 E HA -0.119 4.235 4.350 0.007 0.000 0.191 198 E C 2.346 178.878 176.600 -0.113 0.000 0.987 198 E CA 1.396 57.740 56.400 -0.093 0.000 0.799 198 E CB -0.085 29.578 29.700 -0.062 0.000 0.752 198 E HN 0.522 nan 8.360 nan 0.000 0.449 199 K N 0.081 120.406 120.400 -0.125 0.000 2.063 199 K HA -0.257 4.067 4.320 0.007 0.000 0.208 199 K C 2.185 178.665 176.600 -0.200 0.000 1.048 199 K CA 1.878 58.090 56.287 -0.126 0.000 0.928 199 K CB 0.053 32.489 32.500 -0.107 0.000 0.713 199 K HN 0.041 nan 8.250 nan 0.000 0.442 200 Q N 0.006 119.587 119.800 -0.366 0.000 2.079 200 Q HA -0.046 4.299 4.340 0.007 0.000 0.200 200 Q C 1.995 177.718 176.000 -0.462 0.000 0.974 200 Q CA 1.762 57.111 55.803 -0.756 0.000 0.840 200 Q CB -0.258 27.634 28.738 -1.411 0.000 0.898 200 Q HN 0.438 nan 8.270 nan 0.000 0.430 201 A N 0.893 123.554 122.820 -0.265 0.000 1.933 201 A HA -0.186 4.139 4.320 0.007 0.000 0.218 201 A C 1.686 179.250 177.584 -0.033 0.000 1.175 201 A CA 1.615 53.595 52.037 -0.095 0.000 0.628 201 A CB -0.442 18.517 19.000 -0.069 0.000 0.814 201 A HN 0.287 nan 8.150 nan 0.000 0.444 202 N N -0.822 117.847 118.700 -0.052 0.000 2.457 202 N HA -0.083 4.662 4.740 0.007 0.000 0.180 202 N C 1.696 177.212 175.510 0.009 0.000 1.050 202 N CA 1.152 54.194 53.050 -0.014 0.000 0.906 202 N CB -0.163 38.309 38.487 -0.024 0.000 0.968 202 N HN 0.791 nan 8.380 nan 0.000 0.445 203 Q N 0.096 119.900 119.800 0.005 0.000 2.204 203 Q HA 0.154 4.498 4.340 0.007 0.000 0.198 203 Q C 0.609 176.683 176.000 0.124 0.000 0.946 203 Q CA 0.027 55.865 55.803 0.058 0.000 0.859 203 Q CB 0.467 29.240 28.738 0.059 0.000 0.946 203 Q HN 0.253 nan 8.270 nan 0.000 0.474 204 I N 2.252 122.922 120.570 0.167 0.000 2.648 204 I HA 0.033 4.207 4.170 0.007 0.000 0.284 204 I C -0.459 175.745 176.117 0.144 0.000 1.153 204 I CA -0.288 61.141 61.300 0.216 0.000 1.426 204 I CB 0.524 38.719 38.000 0.325 0.000 1.381 204 I HN 0.112 nan 8.210 nan 0.000 0.571 205 R N 7.275 127.841 120.500 0.111 0.000 2.389 205 R HA 0.464 4.808 4.340 0.007 0.000 0.295 205 R C -0.934 175.409 176.300 0.072 0.000 1.075 205 R CA 0.171 56.319 56.100 0.080 0.000 1.005 205 R CB 0.383 30.694 30.300 0.017 0.000 0.987 205 R HN 0.498 nan 8.270 nan 0.000 0.452 206 I N 5.167 125.807 120.570 0.118 0.000 2.411 206 I HA 0.269 4.443 4.170 0.007 0.000 0.284 206 I C -0.521 175.723 176.117 0.211 0.000 1.012 206 I CA -0.535 60.835 61.300 0.117 0.000 1.119 206 I CB 0.956 39.017 38.000 0.102 0.000 1.261 206 I HN 0.264 nan 8.210 nan 0.000 0.448 207 L N 5.242 126.550 121.223 0.141 0.000 2.343 207 L HA 0.410 4.755 4.340 0.007 0.000 0.275 207 L C -0.542 176.578 176.870 0.416 0.000 1.056 207 L CA -0.944 54.029 54.840 0.222 0.000 0.804 207 L CB 0.957 43.076 42.059 0.100 0.000 1.203 207 L HN 0.437 nan 8.230 nan 0.000 0.440 208 Y N 0.597 121.099 120.300 0.338 0.000 2.359 208 Y HA 0.389 4.944 4.550 0.008 0.000 0.334 208 Y C 0.846 176.854 175.900 0.179 0.000 1.058 208 Y CA -0.548 57.748 58.100 0.327 0.000 1.244 208 Y CB 1.511 40.116 38.460 0.242 0.000 1.187 208 Y HN 0.599 nan 8.280 nan 0.000 0.510 209 G N 4.014 112.491 108.800 -0.538 0.000 3.575 209 G HA2 0.302 4.266 3.960 0.007 0.000 0.273 209 G HA3 0.302 4.266 3.960 0.007 0.000 0.273 209 G C 0.482 174.933 174.900 -0.748 0.000 1.053 209 G CA 0.156 44.949 45.100 -0.513 0.000 0.803 209 G HN 0.999 nan 8.290 nan 0.000 0.528 210 G N 0.056 108.003 108.800 -1.421 0.000 2.508 210 G HA2 0.371 4.336 3.960 0.007 0.000 0.278 210 G HA3 0.371 4.336 3.960 0.007 0.000 0.278 210 G C 0.110 174.799 174.900 -0.352 0.000 1.389 210 G CA -0.194 44.371 45.100 -0.890 0.000 1.050 210 G HN 0.193 nan 8.290 nan 0.000 0.522 211 S N -1.252 114.386 115.700 -0.104 0.000 2.498 211 S HA 0.357 4.831 4.470 0.007 0.000 0.281 211 S C -0.213 174.430 174.600 0.072 0.000 1.265 211 S CA -0.447 57.743 58.200 -0.018 0.000 1.071 211 S CB -0.119 63.065 63.200 -0.027 0.000 0.894 211 S HN 0.407 nan 8.310 nan 0.000 0.491 212 V N 6.548 126.471 119.914 0.014 0.000 2.487 212 V HA 0.561 4.685 4.120 0.007 0.000 0.298 212 V C -0.299 175.742 176.094 -0.088 0.000 1.028 212 V CA -0.889 61.375 62.300 -0.060 0.000 0.860 212 V CB 1.723 33.439 31.823 -0.178 0.000 0.991 212 V HN 1.019 nan 8.190 nan 0.000 0.427 213 N N 1.179 119.812 118.700 -0.112 0.000 2.902 213 N HA 0.342 5.086 4.740 0.007 0.000 0.268 213 N C 0.786 176.235 175.510 -0.102 0.000 1.450 213 N CA -0.142 52.866 53.050 -0.071 0.000 0.819 213 N CB 0.924 39.393 38.487 -0.030 0.000 1.540 213 N HN 0.423 nan 8.380 nan 0.000 0.545 214 T N -3.484 111.036 114.554 -0.058 0.000 2.833 214 T HA -0.161 4.193 4.350 0.007 0.000 0.269 214 T C 1.191 175.855 174.700 -0.059 0.000 1.054 214 T CA 1.588 63.651 62.100 -0.063 0.000 1.135 214 T CB -0.370 68.481 68.868 -0.029 0.000 0.869 214 T HN 0.664 nan 8.240 nan 0.000 0.466 215 E N 2.351 122.524 120.200 -0.046 0.000 2.046 215 E HA -0.177 4.177 4.350 0.007 0.000 0.190 215 E C 2.040 178.613 176.600 -0.045 0.000 0.982 215 E CA 1.397 57.775 56.400 -0.037 0.000 0.800 215 E CB -0.076 29.609 29.700 -0.025 0.000 0.756 215 E HN 0.712 nan 8.360 nan 0.000 0.449 216 N N 0.420 119.085 118.700 -0.059 0.000 2.353 216 N HA -0.084 4.661 4.740 0.007 0.000 0.185 216 N C 1.945 177.410 175.510 -0.075 0.000 1.098 216 N CA 0.881 53.896 53.050 -0.059 0.000 0.872 216 N CB -0.830 37.628 38.487 -0.049 0.000 0.970 216 N HN 0.378 nan 8.380 nan 0.000 0.467 217 C N -0.103 119.120 119.300 -0.128 0.000 2.413 217 C HA -0.063 4.401 4.460 0.007 0.000 0.276 217 C C 2.881 177.902 174.990 0.052 0.000 1.248 217 C CA 0.970 59.878 59.018 -0.183 0.000 1.742 217 C CB -1.468 26.037 27.740 -0.391 0.000 2.017 217 C HN 0.580 nan 8.230 nan 0.000 0.481 218 S N 3.081 118.787 115.700 0.010 0.000 2.368 218 S HA -0.183 4.292 4.470 0.007 0.000 0.225 218 S C 1.917 176.522 174.600 0.008 0.000 1.030 218 S CA 2.056 60.268 58.200 0.020 0.000 0.999 218 S CB -1.276 61.923 63.200 -0.002 0.000 0.844 218 S HN 0.983 nan 8.310 nan 0.000 0.459 219 S N 2.261 117.955 115.700 -0.010 0.000 2.400 219 S HA -0.010 4.464 4.470 0.007 0.000 0.232 219 S C 1.835 176.408 174.600 -0.046 0.000 1.025 219 S CA 1.228 59.412 58.200 -0.027 0.000 0.993 219 S CB -0.846 62.332 63.200 -0.036 0.000 0.808 219 S HN 0.536 nan 8.310 nan 0.000 0.478 220 L N 0.277 121.485 121.223 -0.025 0.000 2.084 220 L HA 0.283 4.627 4.340 0.007 0.000 0.202 220 L C 2.615 179.449 176.870 -0.060 0.000 1.074 220 L CA 1.026 55.829 54.840 -0.062 0.000 0.757 220 L CB -0.365 41.696 42.059 0.002 0.000 0.918 220 L HN 0.260 nan 8.230 nan 0.000 0.444 221 I N -0.488 120.083 120.570 0.001 0.000 2.614 221 I HA -0.218 3.956 4.170 0.007 0.000 0.258 221 I C 2.150 178.158 176.117 -0.183 0.000 1.189 221 I CA 0.764 61.915 61.300 -0.249 0.000 1.462 221 I CB 0.043 37.761 38.000 -0.469 0.000 1.092 221 I HN 0.368 nan 8.210 nan 0.000 0.442 222 Q N 0.504 120.257 119.800 -0.077 0.000 2.472 222 Q HA -0.006 4.338 4.340 0.007 0.000 0.208 222 Q C 0.384 176.379 176.000 -0.010 0.000 0.958 222 Q CA 0.449 56.243 55.803 -0.016 0.000 0.932 222 Q CB -0.147 28.589 28.738 -0.003 0.000 1.007 222 Q HN 0.513 nan 8.270 nan 0.000 0.508 223 Q N 0.829 120.602 119.800 -0.046 0.000 2.364 223 Q HA -0.022 4.322 4.340 0.007 0.000 0.267 223 Q C 1.173 177.167 176.000 -0.010 0.000 0.999 223 Q CA 0.165 55.941 55.803 -0.046 0.000 0.886 223 Q CB 0.668 29.344 28.738 -0.103 0.000 1.243 223 Q HN 0.162 nan 8.270 nan 0.000 0.415 224 E N 1.336 121.541 120.200 0.009 0.000 2.118 224 E HA -0.166 4.188 4.350 0.007 0.000 0.195 224 E C 0.129 176.762 176.600 0.056 0.000 0.992 224 E CA 1.243 57.664 56.400 0.036 0.000 0.804 224 E CB 0.320 30.037 29.700 0.028 0.000 0.741 224 E HN 0.542 nan 8.360 nan 0.000 0.458 225 D N -0.251 120.180 120.400 0.051 0.000 2.440 225 D HA 0.165 4.809 4.640 0.007 0.000 0.216 225 D C 0.152 176.545 176.300 0.154 0.000 1.150 225 D CA -0.020 54.047 54.000 0.111 0.000 0.832 225 D CB 0.885 41.767 40.800 0.137 0.000 0.992 225 D HN 0.113 nan 8.370 nan 0.000 0.502 226 I N 1.723 122.295 120.570 0.002 0.000 2.307 226 I HA 0.105 4.280 4.170 0.007 0.000 0.289 226 I C 0.436 176.548 176.117 -0.009 0.000 1.021 226 I CA -0.318 60.927 61.300 -0.092 0.000 1.224 226 I CB 1.437 39.227 38.000 -0.351 0.000 1.376 226 I HN -0.310 nan 8.210 nan 0.000 0.470 227 D N 5.437 125.887 120.400 0.083 0.000 2.340 227 D HA 0.297 4.941 4.640 0.007 0.000 0.217 227 D C 0.821 177.106 176.300 -0.025 0.000 1.081 227 D CA 0.347 54.435 54.000 0.148 0.000 0.842 227 D CB 1.198 42.121 40.800 0.205 0.000 0.934 227 D HN 0.820 nan 8.370 nan 0.000 0.511 228 G N 0.307 108.890 108.800 -0.362 0.000 2.332 228 G HA2 0.262 4.226 3.960 0.007 0.000 0.265 228 G HA3 0.262 4.226 3.960 0.007 0.000 0.265 228 G C -1.728 172.762 174.900 -0.684 0.000 1.329 228 G CA -1.026 43.621 45.100 -0.754 0.000 0.949 228 G HN 0.082 nan 8.290 nan 0.000 0.476 229 F N -1.367 118.692 119.950 0.183 0.000 2.654 229 F HA 0.709 5.240 4.527 0.007 0.000 0.308 229 F C -0.629 175.286 175.800 0.192 0.000 1.108 229 F CA -1.102 57.009 58.000 0.185 0.000 0.957 229 F CB 2.071 41.174 39.000 0.172 0.000 1.309 229 F HN 0.489 nan 8.300 nan 0.000 0.446 230 L N 3.330 124.741 121.223 0.314 0.000 2.270 230 L HA 0.637 4.981 4.340 0.007 0.000 0.286 230 L C -0.853 176.127 176.870 0.183 0.000 1.059 230 L CA -0.434 54.535 54.840 0.215 0.000 0.839 230 L CB 0.711 42.815 42.059 0.076 0.000 1.221 230 L HN 0.498 nan 8.230 nan 0.000 0.431 231 V N 5.483 125.529 119.914 0.221 0.000 2.509 231 V HA 0.628 4.752 4.120 0.007 0.000 0.284 231 V C 0.945 177.100 176.094 0.102 0.000 1.047 231 V CA 0.157 62.551 62.300 0.157 0.000 0.952 231 V CB 0.885 32.858 31.823 0.250 0.000 0.988 231 V HN 0.858 nan 8.190 nan 0.000 0.469 232 G N 2.127 110.973 108.800 0.077 0.000 3.380 232 G HA2 0.045 4.009 3.960 0.007 0.000 0.188 232 G HA3 0.045 4.009 3.960 0.007 0.000 0.188 232 G C 0.852 175.796 174.900 0.073 0.000 1.892 232 G CA 0.002 45.149 45.100 0.078 0.000 0.912 232 G HN 0.585 nan 8.290 nan 0.000 0.609 233 N N 1.068 119.799 118.700 0.052 0.000 2.309 233 N HA -0.051 4.694 4.740 0.007 0.000 0.182 233 N C 2.176 177.709 175.510 0.039 0.000 1.018 233 N CA 1.047 54.119 53.050 0.036 0.000 0.876 233 N CB -0.379 38.120 38.487 0.018 0.000 0.972 233 N HN 0.350 nan 8.380 nan 0.000 0.434 234 A N 0.554 123.409 122.820 0.058 0.000 2.070 234 A HA -0.119 4.205 4.320 0.007 0.000 0.220 234 A C 2.200 179.876 177.584 0.154 0.000 1.159 234 A CA 1.709 53.806 52.037 0.099 0.000 0.656 234 A CB -0.569 18.491 19.000 0.100 0.000 0.800 234 A HN 0.418 nan 8.150 nan 0.000 0.453 235 S N -0.862 114.866 115.700 0.046 0.000 2.603 235 S HA 0.176 4.650 4.470 0.007 0.000 0.220 235 S C 1.264 175.923 174.600 0.097 0.000 0.967 235 S CA 0.464 58.523 58.200 -0.237 0.000 0.920 235 S CB -0.405 62.466 63.200 -0.548 0.000 0.773 235 S HN 0.439 nan 8.310 nan 0.000 0.529 236 L N 0.134 121.367 121.223 0.018 0.000 2.592 236 L HA 0.334 4.679 4.340 0.007 0.000 0.227 236 L C 0.529 177.337 176.870 -0.104 0.000 1.127 236 L CA 0.165 54.890 54.840 -0.192 0.000 0.884 236 L CB -0.029 41.895 42.059 -0.224 0.000 1.065 236 L HN 0.139 nan 8.230 nan 0.000 0.457 237 K N -0.003 120.441 120.400 0.074 0.000 2.156 237 K HA 0.220 4.545 4.320 0.007 0.000 0.254 237 K C 0.508 177.264 176.600 0.260 0.000 0.950 237 K CA -0.539 55.812 56.287 0.106 0.000 0.849 237 K CB 1.680 34.246 32.500 0.110 0.000 1.100 237 K HN -0.054 nan 8.250 nan 0.000 0.434 238 E N 0.435 120.743 120.200 0.180 0.000 2.209 238 E HA -0.178 4.176 4.350 0.007 0.000 0.196 238 E C 1.451 178.228 176.600 0.294 0.000 0.993 238 E CA 1.476 58.035 56.400 0.266 0.000 0.819 238 E CB 0.020 29.800 29.700 0.133 0.000 0.745 238 E HN 0.607 nan 8.360 nan 0.000 0.477 239 S N 0.533 116.357 115.700 0.206 0.000 2.547 239 S HA -0.129 4.345 4.470 0.007 0.000 0.235 239 S C 1.643 176.339 174.600 0.159 0.000 0.980 239 S CA 0.079 58.367 58.200 0.145 0.000 0.941 239 S CB -0.458 62.797 63.200 0.091 0.000 0.763 239 S HN 0.287 nan 8.310 nan 0.000 0.532 240 F N 3.669 123.675 119.950 0.095 0.000 2.236 240 F HA -0.141 4.390 4.527 0.007 0.000 0.302 240 F C 2.130 177.860 175.800 -0.116 0.000 1.073 240 F CA 1.280 59.279 58.000 -0.002 0.000 1.336 240 F CB -0.618 38.411 39.000 0.048 0.000 1.040 240 F HN 0.212 nan 8.300 nan 0.000 0.507 241 V N -2.068 117.761 119.914 -0.142 0.000 2.453 241 V HA -0.275 3.849 4.120 0.007 0.000 0.252 241 V C 1.931 177.885 176.094 -0.234 0.000 1.068 241 V CA 2.304 64.468 62.300 -0.228 0.000 1.070 241 V CB -0.987 30.834 31.823 -0.004 0.000 0.664 241 V HN 0.192 nan 8.190 nan 0.000 0.461 242 D N 0.444 120.753 120.400 -0.153 0.000 2.224 242 D HA 0.059 4.703 4.640 0.007 0.000 0.205 242 D C 2.054 178.244 176.300 -0.183 0.000 0.965 242 D CA 1.397 55.324 54.000 -0.123 0.000 0.852 242 D CB -0.114 40.651 40.800 -0.059 0.000 0.947 242 D HN 0.541 nan 8.370 nan 0.000 0.494 243 I N 0.556 120.951 120.570 -0.291 0.000 2.252 243 I HA -0.190 3.985 4.170 0.007 0.000 0.245 243 I C 2.273 178.190 176.117 -0.333 0.000 1.102 243 I CA 0.629 61.728 61.300 -0.334 0.000 1.385 243 I CB -0.141 37.627 38.000 -0.388 0.000 1.064 243 I HN -0.066 nan 8.210 nan 0.000 0.414 244 I N 0.896 121.118 120.570 -0.580 0.000 2.194 244 I HA -0.333 3.842 4.170 0.007 0.000 0.246 244 I C 2.438 178.405 176.117 -0.250 0.000 1.093 244 I CA 1.621 62.640 61.300 -0.467 0.000 1.355 244 I CB -0.521 37.109 38.000 -0.617 0.000 1.046 244 I HN 0.176 nan 8.210 nan 0.000 0.413 245 K N 0.783 121.065 120.400 -0.196 0.000 2.152 245 K HA -0.173 4.151 4.320 0.007 0.000 0.206 245 K C 2.248 178.815 176.600 -0.054 0.000 1.048 245 K CA 1.781 58.011 56.287 -0.096 0.000 0.933 245 K CB -0.257 32.202 32.500 -0.070 0.000 0.721 245 K HN 0.447 nan 8.250 nan 0.000 0.447 246 S N 0.423 116.091 115.700 -0.054 0.000 2.442 246 S HA -0.090 4.384 4.470 0.007 0.000 0.236 246 S C 1.862 176.441 174.600 -0.036 0.000 1.007 246 S CA 0.989 59.180 58.200 -0.016 0.000 0.965 246 S CB -0.033 63.186 63.200 0.031 0.000 0.773 246 S HN 0.276 nan 8.310 nan 0.000 0.504 247 A N 0.191 122.982 122.820 -0.049 0.000 2.308 247 A HA 0.580 4.904 4.320 0.007 0.000 0.217 247 A C 0.843 178.519 177.584 0.154 0.000 1.216 247 A CA -0.393 51.629 52.037 -0.026 0.000 0.864 247 A CB -0.230 18.716 19.000 -0.090 0.000 0.902 247 A HN 0.554 nan 8.150 nan 0.000 0.499 248 M N 0.000 119.641 119.600 0.069 0.000 2.572 248 M HA 0.000 4.484 4.480 0.007 0.000 0.227 248 M CA 0.000 55.341 55.300 0.068 0.000 0.988 248 M CB 0.000 32.617 32.600 0.028 0.000 1.302 248 M HN 0.000 nan 8.290 nan 0.000 0.411