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 2nwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKILVLGGA HIDRRGMIET ETAPGASNPG SWMEEAGGGG FNAARNLSRL DATA SEQUENCE GFEVRIIAPR GGDVTGEVVA EAARQAGVED TPFTFLDRRT PSYTAILERD DATA SEQUENCE GNLVIALADM DLYKLFTPRR LKVRAVREAI IASDFLLCDA NLPEDTLTAL DATA SEQUENCE GLIARACEKP LAAIAISPAK AVKLKAALGD IDILFMNEAE ARALTGXXXX DATA SEQUENCE XVRDWPNILR KAGLSGGVVT RGASEVVAFN GTEKAILHPP LIREVKDVTG DATA SEQUENCE AGDAMASGYL AAIAEGKTIR EALRQGAAAA AITVQSSFAT SQDLSKDSVE DATA SEQUENCE AMLGLVPQAE ML VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.434 176.300 0.223 0.000 1.140 1 M CA 0.000 55.410 55.300 0.184 0.000 0.988 1 M CB 0.000 32.740 32.600 0.233 0.000 1.302 2 K N 2.097 122.628 120.400 0.217 0.000 2.620 2 K HA 0.397 4.717 4.320 0.001 0.000 0.208 2 K C -0.593 176.158 176.600 0.251 0.000 1.582 2 K CA 0.435 56.843 56.287 0.201 0.000 1.083 2 K CB 0.965 33.514 32.500 0.083 0.000 1.420 2 K HN 0.682 nan 8.250 nan 0.000 0.582 3 K N 1.289 121.804 120.400 0.192 0.000 2.358 3 K HA 0.499 4.819 4.320 0.001 0.000 0.260 3 K C -0.630 176.051 176.600 0.135 0.000 0.956 3 K CA -0.380 55.993 56.287 0.144 0.000 0.834 3 K CB 2.125 34.682 32.500 0.096 0.000 1.102 3 K HN -0.047 nan 8.250 nan 0.000 0.431 4 I N 4.007 124.636 120.570 0.097 0.000 2.436 4 I HA 0.276 4.446 4.170 0.001 0.000 0.289 4 I C -1.016 175.135 176.117 0.056 0.000 1.010 4 I CA -1.168 60.169 61.300 0.061 0.000 1.098 4 I CB 1.599 39.552 38.000 -0.078 0.000 1.266 4 I HN 0.333 nan 8.210 nan 0.000 0.434 5 L N 8.145 129.413 121.223 0.076 0.000 2.296 5 L HA 0.589 4.930 4.340 0.001 0.000 0.286 5 L C -0.814 176.098 176.870 0.069 0.000 1.023 5 L CA -0.315 54.566 54.840 0.068 0.000 0.812 5 L CB 1.611 43.714 42.059 0.073 0.000 1.223 5 L HN 0.307 nan 8.230 nan 0.000 0.421 6 V N 6.490 126.442 119.914 0.063 0.000 2.398 6 V HA 0.467 4.587 4.120 0.001 0.000 0.286 6 V C -0.446 175.708 176.094 0.100 0.000 1.026 6 V CA -0.457 61.880 62.300 0.063 0.000 0.868 6 V CB 1.487 33.332 31.823 0.036 0.000 0.982 6 V HN 0.562 nan 8.190 nan 0.000 0.443 7 L N 5.231 126.509 121.223 0.092 0.000 2.342 7 L HA 0.948 5.288 4.340 0.001 0.000 0.276 7 L C 0.501 177.408 176.870 0.062 0.000 0.997 7 L CA 0.402 55.321 54.840 0.131 0.000 0.838 7 L CB 1.447 43.563 42.059 0.095 0.000 1.224 7 L HN 0.879 nan 8.230 nan 0.000 0.416 8 G N 1.134 109.990 108.800 0.094 0.000 2.364 8 G HA2 0.509 4.469 3.960 0.001 0.000 0.286 8 G HA3 0.509 4.469 3.960 0.001 0.000 0.286 8 G C -1.135 173.720 174.900 -0.074 0.000 1.241 8 G CA -0.113 44.970 45.100 -0.028 0.000 0.887 8 G HN 0.636 nan 8.290 nan 0.000 0.484 9 G N -0.997 107.695 108.800 -0.180 0.000 2.425 9 G HA2 0.746 4.706 3.960 0.001 0.000 0.302 9 G HA3 0.746 4.706 3.960 0.001 0.000 0.302 9 G C -0.241 174.718 174.900 0.098 0.000 1.159 9 G CA 0.551 45.529 45.100 -0.203 0.000 0.865 9 G HN 1.785 nan 8.290 nan 0.000 0.515 10 A N 1.905 124.847 122.820 0.205 0.000 2.497 10 A HA 0.673 4.994 4.320 0.001 0.000 0.280 10 A C -0.722 176.863 177.584 0.001 0.000 1.065 10 A CA -0.739 51.268 52.037 -0.050 0.000 0.781 10 A CB 0.581 19.535 19.000 -0.078 0.000 1.289 10 A HN 1.312 nan 8.150 nan 0.000 0.415 11 H N 0.143 119.187 119.070 -0.043 0.000 2.855 11 H HA 0.821 5.377 4.556 0.001 0.000 0.363 11 H C -0.916 174.371 175.328 -0.068 0.000 1.185 11 H CA -1.384 54.662 56.048 -0.004 0.000 1.174 11 H CB 0.870 30.687 29.762 0.093 0.000 1.857 11 H HN 0.486 nan 8.280 nan 0.000 0.565 12 I N 1.343 122.023 120.570 0.182 0.000 2.428 12 I HA 0.195 4.365 4.170 0.001 0.000 0.289 12 I C -0.802 175.494 176.117 0.298 0.000 1.019 12 I CA -0.130 61.252 61.300 0.136 0.000 1.351 12 I CB 0.658 38.684 38.000 0.043 0.000 1.412 12 I HN 0.598 nan 8.210 nan 0.000 0.513 13 D N 8.202 128.763 120.400 0.268 0.000 2.414 13 D HA 0.363 5.003 4.640 0.001 0.000 0.232 13 D C -0.533 175.912 176.300 0.242 0.000 1.070 13 D CA -0.236 53.963 54.000 0.332 0.000 0.839 13 D CB 0.969 41.956 40.800 0.312 0.000 1.079 13 D HN 0.415 nan 8.370 nan 0.000 0.521 14 R N 2.140 122.778 120.500 0.231 0.000 2.437 14 R HA 0.495 4.836 4.340 0.001 0.000 0.310 14 R C 0.027 176.572 176.300 0.407 0.000 0.955 14 R CA -0.760 55.494 56.100 0.257 0.000 0.851 14 R CB 2.559 32.892 30.300 0.056 0.000 1.161 14 R HN 0.144 nan 8.270 nan 0.000 0.446 15 R N 1.414 122.171 120.500 0.429 0.000 2.409 15 R HA 0.385 4.726 4.340 0.001 0.000 0.313 15 R C -0.856 175.461 176.300 0.029 0.000 0.953 15 R CA -0.422 55.828 56.100 0.249 0.000 0.849 15 R CB 1.778 32.178 30.300 0.166 0.000 1.171 15 R HN 0.813 nan 8.270 nan 0.000 0.458 16 G N 4.021 112.535 108.800 -0.477 0.000 2.368 16 G HA2 0.442 4.402 3.960 0.001 0.000 0.320 16 G HA3 0.442 4.402 3.960 0.001 0.000 0.320 16 G C -0.920 173.639 174.900 -0.570 0.000 1.158 16 G CA -0.627 43.764 45.100 -1.181 0.000 0.912 16 G HN 0.558 nan 8.290 nan 0.000 0.456 17 M N 3.580 122.929 119.600 -0.418 0.000 2.311 17 M HA 0.536 5.016 4.480 0.001 0.000 0.325 17 M C -0.573 175.596 176.300 -0.218 0.000 1.061 17 M CA -0.838 54.320 55.300 -0.236 0.000 0.957 17 M CB 1.370 33.889 32.600 -0.136 0.000 1.646 17 M HN 0.358 nan 8.290 nan 0.000 0.434 18 I N 4.150 124.622 120.570 -0.162 0.000 2.648 18 I HA -0.030 4.141 4.170 0.001 0.000 0.284 18 I C 0.747 176.814 176.117 -0.085 0.000 1.153 18 I CA 0.449 61.678 61.300 -0.119 0.000 1.426 18 I CB 0.731 38.679 38.000 -0.088 0.000 1.381 18 I HN 0.823 nan 8.210 nan 0.000 0.571 19 E N 2.730 122.887 120.200 -0.072 0.000 2.400 19 E HA -0.012 4.338 4.350 0.001 0.000 0.195 19 E C 0.409 176.988 176.600 -0.034 0.000 1.012 19 E CA 0.455 56.825 56.400 -0.050 0.000 0.875 19 E CB 0.368 30.041 29.700 -0.045 0.000 0.859 19 E HN 0.852 nan 8.360 nan 0.000 0.498 20 T N -2.251 112.283 114.554 -0.033 0.000 2.645 20 T HA 0.376 4.726 4.350 0.001 0.000 0.273 20 T C -0.150 174.536 174.700 -0.023 0.000 0.960 20 T CA -0.993 61.093 62.100 -0.023 0.000 1.051 20 T CB 1.153 70.009 68.868 -0.020 0.000 1.366 20 T HN -0.254 nan 8.240 nan 0.000 0.536 21 E N 1.204 121.393 120.200 -0.017 0.000 2.413 21 E HA 0.293 4.643 4.350 0.001 0.000 0.263 21 E C -0.362 176.227 176.600 -0.019 0.000 1.015 21 E CA 0.243 56.633 56.400 -0.016 0.000 0.916 21 E CB 0.331 30.025 29.700 -0.011 0.000 0.947 21 E HN 0.576 nan 8.360 nan 0.000 0.440 22 T N 2.606 117.149 114.554 -0.019 0.000 2.870 22 T HA 0.343 4.693 4.350 0.001 0.000 0.300 22 T C -0.214 174.477 174.700 -0.015 0.000 0.989 22 T CA -0.202 61.886 62.100 -0.021 0.000 1.139 22 T CB 0.871 69.727 68.868 -0.020 0.000 0.920 22 T HN 0.467 nan 8.240 nan 0.000 0.537 23 A N 6.511 129.322 122.820 -0.015 0.000 2.444 23 A HA 0.539 4.860 4.320 0.001 0.000 0.332 23 A C -2.113 175.465 177.584 -0.010 0.000 1.430 23 A CA -1.763 50.268 52.037 -0.011 0.000 0.975 23 A CB -0.015 18.979 19.000 -0.009 0.000 1.147 23 A HN 0.522 nan 8.150 nan 0.000 0.524 24 P HA 0.168 nan 4.420 nan 0.000 0.269 24 P C 0.916 178.214 177.300 -0.005 0.000 1.209 24 P CA 1.312 64.408 63.100 -0.007 0.000 0.776 24 P CB 0.739 32.436 31.700 -0.005 0.000 0.876 25 G N 0.594 109.392 108.800 -0.003 0.000 2.258 25 G HA2 -0.020 3.941 3.960 0.001 0.000 0.274 25 G HA3 -0.020 3.941 3.960 0.001 0.000 0.274 25 G C 0.224 175.124 174.900 -0.000 0.000 1.021 25 G CA 0.376 45.475 45.100 -0.001 0.000 0.798 25 G HN 0.945 nan 8.290 nan 0.000 0.507 26 A N -1.537 121.282 122.820 -0.001 0.000 2.567 26 A HA 0.901 5.221 4.320 0.001 0.000 0.289 26 A C 0.227 177.811 177.584 0.001 0.000 1.177 26 A CA 0.606 52.644 52.037 0.000 0.000 0.694 26 A CB 0.754 19.753 19.000 -0.002 0.000 1.292 26 A HN 1.519 nan 8.150 nan 0.000 0.425 27 S N 0.305 116.007 115.700 0.003 0.000 2.564 27 S HA 0.434 4.905 4.470 0.001 0.000 0.278 27 S C -0.340 174.257 174.600 -0.005 0.000 1.333 27 S CA -0.379 57.824 58.200 0.004 0.000 1.048 27 S CB -0.324 62.882 63.200 0.009 0.000 0.900 27 S HN 0.557 nan 8.310 nan 0.000 0.505 28 N N 3.302 121.995 118.700 -0.012 0.000 2.235 28 N HA 0.404 5.144 4.740 0.001 0.000 0.293 28 N C -2.927 172.564 175.510 -0.033 0.000 1.083 28 N CA -1.109 51.926 53.050 -0.026 0.000 0.801 28 N CB 1.941 40.403 38.487 -0.041 0.000 1.559 28 N HN 0.484 nan 8.380 nan 0.000 0.472 29 P HA 0.324 nan 4.420 nan 0.000 0.276 29 P C -0.344 176.912 177.300 -0.073 0.000 1.230 29 P CA -0.067 63.011 63.100 -0.037 0.000 0.776 29 P CB 1.085 32.770 31.700 -0.025 0.000 0.888 30 G N 0.632 109.375 108.800 -0.096 0.000 2.645 30 G HA2 0.638 4.598 3.960 0.001 0.000 0.292 30 G HA3 0.638 4.598 3.960 0.001 0.000 0.292 30 G C -1.520 173.266 174.900 -0.190 0.000 1.415 30 G CA -0.635 44.356 45.100 -0.182 0.000 0.785 30 G HN 0.685 nan 8.290 nan 0.000 0.483 31 S N -1.631 113.901 115.700 -0.280 0.000 2.564 31 S HA 0.718 5.189 4.470 0.001 0.000 0.274 31 S C -1.906 172.504 174.600 -0.317 0.000 1.124 31 S CA -0.868 57.222 58.200 -0.184 0.000 0.869 31 S CB 1.856 65.022 63.200 -0.057 0.000 1.105 31 S HN 0.647 nan 8.310 nan 0.000 0.472 32 W N 1.576 122.883 121.300 0.012 0.000 2.529 32 W HA 0.650 5.311 4.660 0.001 0.000 0.321 32 W C -0.142 176.390 176.519 0.022 0.000 1.047 32 W CA -0.784 56.569 57.345 0.014 0.000 1.216 32 W CB 1.747 31.213 29.460 0.009 0.000 1.357 32 W HN 0.457 nan 8.180 nan 0.000 0.489 33 M N 3.164 122.925 119.600 0.269 0.000 2.336 33 M HA 0.450 4.930 4.480 0.001 0.000 0.342 33 M C -0.526 175.908 176.300 0.223 0.000 1.128 33 M CA -0.617 54.797 55.300 0.190 0.000 1.016 33 M CB 1.583 34.260 32.600 0.129 0.000 1.665 33 M HN 0.400 nan 8.290 nan 0.000 0.445 34 E N 2.450 122.747 120.200 0.163 0.000 2.238 34 E HA 0.535 4.886 4.350 0.001 0.000 0.267 34 E C -1.108 175.558 176.600 0.110 0.000 0.887 34 E CA -0.743 55.739 56.400 0.136 0.000 0.769 34 E CB 2.681 32.435 29.700 0.090 0.000 1.187 34 E HN 0.717 nan 8.360 nan 0.000 0.416 35 E N 0.374 120.639 120.200 0.110 0.000 2.437 35 E HA 0.681 5.031 4.350 0.001 0.000 0.280 35 E C -1.425 175.216 176.600 0.068 0.000 1.044 35 E CA -1.208 55.246 56.400 0.090 0.000 0.826 35 E CB 1.013 30.773 29.700 0.101 0.000 1.358 35 E HN 0.407 nan 8.360 nan 0.000 0.459 36 A N 0.263 123.110 122.820 0.044 0.000 2.322 36 A HA 0.802 5.123 4.320 0.001 0.000 0.269 36 A C 0.250 177.809 177.584 -0.042 0.000 1.094 36 A CA 0.460 52.449 52.037 -0.080 0.000 0.807 36 A CB 0.859 19.740 19.000 -0.198 0.000 1.047 36 A HN 0.793 nan 8.150 nan 0.000 0.487 37 G N -1.295 107.344 108.800 -0.268 0.000 2.815 37 G HA2 0.793 4.753 3.960 0.001 0.000 0.305 37 G HA3 0.793 4.753 3.960 0.001 0.000 0.305 37 G C -0.136 174.397 174.900 -0.613 0.000 1.277 37 G CA -0.022 44.899 45.100 -0.297 0.000 0.795 37 G HN 2.386 nan 8.290 nan 0.000 0.528 38 G N -2.154 106.320 108.800 -0.544 0.000 2.885 38 G HA2 0.440 4.400 3.960 0.001 0.000 0.685 38 G HA3 0.440 4.400 3.960 0.001 0.000 0.685 38 G C 0.919 175.825 174.900 0.011 0.000 1.216 38 G CA 0.410 45.381 45.100 -0.215 0.000 0.790 38 G HN 1.837 nan 8.290 nan 0.000 0.631 39 G N 0.696 109.518 108.800 0.037 0.000 2.514 39 G HA2 0.153 4.113 3.960 0.001 0.000 0.217 39 G HA3 0.153 4.113 3.960 0.001 0.000 0.217 39 G C 2.008 176.915 174.900 0.012 0.000 1.198 39 G CA 2.178 47.286 45.100 0.014 0.000 0.780 39 G HN 1.939 nan 8.290 nan 0.000 0.565 40 G N 0.176 108.990 108.800 0.024 0.000 2.446 40 G HA2 -0.206 3.754 3.960 0.001 0.000 0.217 40 G HA3 -0.206 3.754 3.960 0.001 0.000 0.217 40 G C 1.674 176.612 174.900 0.063 0.000 1.168 40 G CA 0.966 46.084 45.100 0.030 0.000 0.771 40 G HN 0.353 nan 8.290 nan 0.000 0.551 41 F N 2.120 122.041 119.950 -0.047 0.000 2.134 41 F HA -0.081 4.446 4.527 0.001 0.000 0.299 41 F C 2.443 178.212 175.800 -0.052 0.000 1.097 41 F CA 1.686 59.661 58.000 -0.041 0.000 1.264 41 F CB -0.105 38.861 39.000 -0.056 0.000 1.001 41 F HN 0.051 nan 8.300 nan 0.000 0.479 42 N N 0.659 119.386 118.700 0.046 0.000 2.142 42 N HA -0.123 4.617 4.740 0.001 0.000 0.186 42 N C 2.002 177.433 175.510 -0.131 0.000 1.023 42 N CA 1.455 54.472 53.050 -0.054 0.000 0.852 42 N CB -0.866 37.624 38.487 0.004 0.000 0.998 42 N HN 0.399 nan 8.380 nan 0.000 0.424 43 A N 0.830 123.583 122.820 -0.113 0.000 1.933 43 A HA 0.059 4.379 4.320 0.001 0.000 0.218 43 A C 2.338 179.823 177.584 -0.164 0.000 1.175 43 A CA 1.785 53.736 52.037 -0.144 0.000 0.628 43 A CB -0.762 18.155 19.000 -0.139 0.000 0.814 43 A HN 0.306 nan 8.150 nan 0.000 0.444 44 A N -0.009 122.703 122.820 -0.179 0.000 1.877 44 A HA -0.179 4.141 4.320 0.001 0.000 0.216 44 A C 2.250 179.699 177.584 -0.224 0.000 1.186 44 A CA 1.537 53.460 52.037 -0.191 0.000 0.620 44 A CB -0.521 18.356 19.000 -0.205 0.000 0.822 44 A HN 0.535 nan 8.150 nan 0.000 0.443 45 R N -0.401 119.897 120.500 -0.337 0.000 2.091 45 R HA -0.152 4.189 4.340 0.001 0.000 0.238 45 R C 1.923 178.132 176.300 -0.153 0.000 1.136 45 R CA 1.584 57.519 56.100 -0.276 0.000 0.959 45 R CB -0.473 29.628 30.300 -0.333 0.000 0.856 45 R HN 0.536 nan 8.270 nan 0.000 0.437 46 N N 0.886 119.502 118.700 -0.140 0.000 2.120 46 N HA -0.131 4.610 4.740 0.001 0.000 0.188 46 N C 1.931 177.406 175.510 -0.059 0.000 1.024 46 N CA 1.122 54.116 53.050 -0.093 0.000 0.852 46 N CB -0.331 38.093 38.487 -0.105 0.000 1.003 46 N HN 0.171 nan 8.380 nan 0.000 0.424 47 L N 0.164 121.339 121.223 -0.079 0.000 2.083 47 L HA -0.122 4.218 4.340 0.001 0.000 0.209 47 L C 2.492 179.431 176.870 0.114 0.000 1.083 47 L CA 0.962 55.791 54.840 -0.017 0.000 0.752 47 L CB -0.487 41.477 42.059 -0.159 0.000 0.899 47 L HN 0.148 nan 8.230 nan 0.000 0.433 48 S N -0.134 115.582 115.700 0.026 0.000 2.368 48 S HA -0.189 4.282 4.470 0.001 0.000 0.225 48 S C 2.136 176.745 174.600 0.016 0.000 1.030 48 S CA 1.260 59.477 58.200 0.030 0.000 0.999 48 S CB -0.103 63.082 63.200 -0.026 0.000 0.844 48 S HN 0.318 nan 8.310 nan 0.000 0.459 49 R N 0.226 120.722 120.500 -0.006 0.000 2.159 49 R HA 0.054 4.394 4.340 0.001 0.000 0.237 49 R C 1.698 177.998 176.300 -0.001 0.000 1.131 49 R CA 1.186 57.279 56.100 -0.012 0.000 0.982 49 R CB -0.286 30.001 30.300 -0.023 0.000 0.868 49 R HN 0.425 nan 8.270 nan 0.000 0.453 50 L N -0.764 120.482 121.223 0.038 0.000 2.611 50 L HA 0.209 4.550 4.340 0.001 0.000 0.229 50 L C 1.033 177.884 176.870 -0.033 0.000 1.137 50 L CA 0.353 55.221 54.840 0.048 0.000 0.901 50 L CB 0.454 42.593 42.059 0.134 0.000 1.098 50 L HN 0.476 nan 8.230 nan 0.000 0.456 51 G N -0.758 108.010 108.800 -0.055 0.000 2.184 51 G HA2 -0.248 3.713 3.960 0.001 0.000 0.206 51 G HA3 -0.248 3.713 3.960 0.001 0.000 0.206 51 G C 0.106 174.841 174.900 -0.275 0.000 0.995 51 G CA -0.632 44.351 45.100 -0.195 0.000 0.651 51 G HN 0.135 nan 8.290 nan 0.000 0.511 52 F N 1.198 121.118 119.950 -0.050 0.000 2.380 52 F HA 0.541 5.068 4.527 0.001 0.000 0.325 52 F C 1.013 176.792 175.800 -0.035 0.000 1.136 52 F CA -0.281 57.693 58.000 -0.043 0.000 1.171 52 F CB 0.860 39.825 39.000 -0.057 0.000 1.230 52 F HN 0.071 nan 8.300 nan 0.000 0.554 53 E N 1.810 122.111 120.200 0.168 0.000 2.044 53 E HA 0.400 4.750 4.350 0.001 0.000 0.282 53 E C -1.572 175.086 176.600 0.096 0.000 1.031 53 E CA -0.311 56.143 56.400 0.091 0.000 0.824 53 E CB 0.578 30.315 29.700 0.062 0.000 1.076 53 E HN 0.386 nan 8.360 nan 0.000 0.395 54 V N 5.338 125.289 119.914 0.061 0.000 2.513 54 V HA 0.483 4.603 4.120 0.001 0.000 0.299 54 V C 0.039 176.146 176.094 0.021 0.000 1.035 54 V CA -0.793 61.527 62.300 0.034 0.000 0.889 54 V CB 1.607 33.429 31.823 -0.002 0.000 0.988 54 V HN 0.643 nan 8.190 nan 0.000 0.440 55 R N 3.873 124.390 120.500 0.028 0.000 2.740 55 R HA 0.789 5.130 4.340 0.001 0.000 0.282 55 R C -1.691 174.637 176.300 0.047 0.000 0.969 55 R CA -0.658 55.463 56.100 0.035 0.000 0.918 55 R CB 2.108 32.432 30.300 0.040 0.000 1.175 55 R HN 0.782 nan 8.270 nan 0.000 0.464 56 I N 4.556 125.166 120.570 0.066 0.000 2.608 56 I HA 0.432 4.603 4.170 0.001 0.000 0.295 56 I C -1.284 174.910 176.117 0.129 0.000 1.049 56 I CA -1.058 60.305 61.300 0.105 0.000 1.063 56 I CB 1.864 39.944 38.000 0.135 0.000 1.248 56 I HN 0.647 nan 8.210 nan 0.000 0.424 57 I N 7.541 128.212 120.570 0.168 0.000 2.382 57 I HA 0.592 4.763 4.170 0.001 0.000 0.285 57 I C -0.321 175.968 176.117 0.287 0.000 1.007 57 I CA -0.271 61.149 61.300 0.200 0.000 1.142 57 I CB 1.547 39.692 38.000 0.242 0.000 1.289 57 I HN 0.603 nan 8.210 nan 0.000 0.453 58 A N 7.627 130.593 122.820 0.243 0.000 2.386 58 A HA 0.855 5.176 4.320 0.001 0.000 0.311 58 A C -2.802 174.945 177.584 0.273 0.000 1.068 58 A CA -1.863 50.348 52.037 0.291 0.000 0.743 58 A CB 1.318 20.474 19.000 0.260 0.000 1.258 58 A HN 0.340 nan 8.150 nan 0.000 0.429 59 P HA 0.322 nan 4.420 nan 0.000 0.265 59 P C -0.521 176.946 177.300 0.279 0.000 1.193 59 P CA 0.310 63.614 63.100 0.340 0.000 0.765 59 P CB 0.427 32.378 31.700 0.418 0.000 0.823 60 R N 2.529 123.168 120.500 0.231 0.000 2.651 60 R HA 0.704 5.045 4.340 0.001 0.000 0.278 60 R C -0.271 176.117 176.300 0.145 0.000 1.010 60 R CA -0.613 55.569 56.100 0.137 0.000 0.896 60 R CB 1.133 31.478 30.300 0.076 0.000 1.211 60 R HN 0.554 nan 8.270 nan 0.000 0.456 61 G N -0.019 108.835 108.800 0.089 0.000 2.580 61 G HA2 0.377 4.338 3.960 0.001 0.000 0.278 61 G HA3 0.377 4.338 3.960 0.001 0.000 0.278 61 G C 0.070 174.998 174.900 0.047 0.000 1.212 61 G CA -0.577 44.569 45.100 0.078 0.000 0.939 61 G HN 0.660 nan 8.290 nan 0.000 0.513 62 G N -0.324 108.501 108.800 0.041 0.000 3.474 62 G HA2 0.387 4.347 3.960 0.001 0.000 0.269 62 G HA3 0.387 4.347 3.960 0.001 0.000 0.269 62 G C -0.206 174.698 174.900 0.007 0.000 1.339 62 G CA -0.053 45.059 45.100 0.020 0.000 1.258 62 G HN 0.701 nan 8.290 nan 0.000 0.560 63 D N -1.602 118.799 120.400 0.002 0.000 2.467 63 D HA 0.296 4.937 4.640 0.001 0.000 0.245 63 D C 1.141 177.435 176.300 -0.011 0.000 1.038 63 D CA -0.987 53.008 54.000 -0.008 0.000 1.038 63 D CB 1.251 42.042 40.800 -0.016 0.000 1.278 63 D HN -0.181 nan 8.370 nan 0.000 0.564 64 V N 0.075 119.980 119.914 -0.016 0.000 2.515 64 V HA -0.216 3.904 4.120 0.001 0.000 0.250 64 V C 2.369 178.453 176.094 -0.017 0.000 1.058 64 V CA 2.464 64.755 62.300 -0.015 0.000 1.064 64 V CB -1.292 30.521 31.823 -0.016 0.000 0.675 64 V HN 0.857 nan 8.190 nan 0.000 0.461 65 T N -1.181 113.358 114.554 -0.025 0.000 2.833 65 T HA -0.103 4.247 4.350 0.001 0.000 0.269 65 T C 1.984 176.669 174.700 -0.025 0.000 1.054 65 T CA 1.407 63.490 62.100 -0.027 0.000 1.135 65 T CB -0.738 68.108 68.868 -0.036 0.000 0.869 65 T HN 0.479 nan 8.240 nan 0.000 0.466 66 G N 1.256 110.044 108.800 -0.019 0.000 2.408 66 G HA2 -0.117 3.843 3.960 0.001 0.000 0.217 66 G HA3 -0.117 3.843 3.960 0.001 0.000 0.217 66 G C 1.490 176.382 174.900 -0.013 0.000 1.150 66 G CA 0.546 45.636 45.100 -0.016 0.000 0.776 66 G HN 0.593 nan 8.290 nan 0.000 0.542 67 E N -0.175 120.021 120.200 -0.006 0.000 2.150 67 E HA -0.041 4.309 4.350 0.001 0.000 0.193 67 E C 2.675 179.279 176.600 0.007 0.000 0.985 67 E CA 0.506 56.907 56.400 0.003 0.000 0.814 67 E CB -0.004 29.698 29.700 0.003 0.000 0.752 67 E HN 0.283 nan 8.360 nan 0.000 0.466 68 V N 0.683 120.596 119.914 -0.001 0.000 2.343 68 V HA -0.241 3.879 4.120 0.001 0.000 0.247 68 V C 2.247 178.340 176.094 -0.002 0.000 1.051 68 V CA 1.318 63.621 62.300 0.005 0.000 1.036 68 V CB -0.275 31.548 31.823 0.001 0.000 0.654 68 V HN 0.150 nan 8.190 nan 0.000 0.451 69 V N 0.298 120.179 119.914 -0.055 0.000 2.295 69 V HA -0.255 3.866 4.120 0.001 0.000 0.246 69 V C 2.735 178.835 176.094 0.011 0.000 1.049 69 V CA 1.989 64.198 62.300 -0.153 0.000 1.024 69 V CB -1.265 30.384 31.823 -0.290 0.000 0.648 69 V HN 0.555 nan 8.190 nan 0.000 0.447 70 A N 0.176 123.016 122.820 0.033 0.000 1.917 70 A HA -0.321 4.000 4.320 0.001 0.000 0.219 70 A C 2.206 179.853 177.584 0.104 0.000 1.182 70 A CA 2.396 54.484 52.037 0.085 0.000 0.633 70 A CB -0.587 18.441 19.000 0.047 0.000 0.819 70 A HN 0.599 nan 8.150 nan 0.000 0.448 71 E N 0.174 120.421 120.200 0.078 0.000 2.077 71 E HA -0.043 4.307 4.350 0.001 0.000 0.193 71 E C 1.973 178.637 176.600 0.106 0.000 0.989 71 E CA 1.640 58.085 56.400 0.074 0.000 0.800 71 E CB -0.502 29.230 29.700 0.052 0.000 0.746 71 E HN 0.472 nan 8.360 nan 0.000 0.452 72 A N 0.834 123.748 122.820 0.156 0.000 1.933 72 A HA -0.010 4.310 4.320 0.001 0.000 0.218 72 A C 2.442 180.171 177.584 0.242 0.000 1.175 72 A CA 1.952 54.120 52.037 0.218 0.000 0.628 72 A CB -1.034 18.152 19.000 0.311 0.000 0.814 72 A HN 0.400 nan 8.150 nan 0.000 0.444 73 A N 0.149 123.177 122.820 0.348 0.000 1.851 73 A HA -0.222 4.098 4.320 0.001 0.000 0.216 73 A C 2.251 179.872 177.584 0.061 0.000 1.195 73 A CA 1.711 53.850 52.037 0.171 0.000 0.622 73 A CB -0.571 18.593 19.000 0.273 0.000 0.831 73 A HN 0.551 nan 8.150 nan 0.000 0.444 74 R N -1.256 119.290 120.500 0.076 0.000 2.105 74 R HA -0.187 4.153 4.340 0.001 0.000 0.239 74 R C 2.455 178.772 176.300 0.028 0.000 1.135 74 R CA 1.612 57.737 56.100 0.042 0.000 0.967 74 R CB -0.302 30.023 30.300 0.042 0.000 0.861 74 R HN 0.637 nan 8.270 nan 0.000 0.442 75 Q N 0.678 120.501 119.800 0.039 0.000 2.170 75 Q HA -0.069 4.271 4.340 0.001 0.000 0.203 75 Q C 1.435 177.439 176.000 0.007 0.000 0.976 75 Q CA 1.841 57.660 55.803 0.026 0.000 0.858 75 Q CB -0.008 28.753 28.738 0.039 0.000 0.907 75 Q HN 0.355 nan 8.270 nan 0.000 0.433 76 A N -1.414 121.400 122.820 -0.009 0.000 2.275 76 A HA 0.486 4.806 4.320 0.001 0.000 0.212 76 A C 1.379 178.940 177.584 -0.039 0.000 1.201 76 A CA 0.548 52.560 52.037 -0.040 0.000 0.843 76 A CB -0.447 18.497 19.000 -0.094 0.000 0.873 76 A HN 0.585 nan 8.150 nan 0.000 0.492 77 G N -1.112 107.676 108.800 -0.021 0.000 2.148 77 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 77 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 77 G C 0.156 175.045 174.900 -0.018 0.000 0.981 77 G CA 0.250 45.341 45.100 -0.015 0.000 0.670 77 G HN 0.771 nan 8.290 nan 0.000 0.528 78 V N 0.765 120.659 119.914 -0.033 0.000 2.498 78 V HA 0.363 4.484 4.120 0.001 0.000 0.279 78 V C 0.870 176.966 176.094 0.003 0.000 1.048 78 V CA -0.412 61.867 62.300 -0.036 0.000 0.967 78 V CB 1.799 33.558 31.823 -0.106 0.000 0.988 78 V HN 0.427 nan 8.190 nan 0.000 0.473 79 E N 3.346 123.554 120.200 0.013 0.000 2.166 79 E HA 0.067 4.418 4.350 0.001 0.000 0.279 79 E C -0.815 175.811 176.600 0.042 0.000 1.095 79 E CA -0.416 56.000 56.400 0.025 0.000 0.888 79 E CB 0.476 30.189 29.700 0.021 0.000 1.041 79 E HN 0.732 nan 8.360 nan 0.000 0.414 80 D N 3.718 124.151 120.400 0.055 0.000 2.396 80 D HA 0.082 4.722 4.640 0.001 0.000 0.225 80 D C -0.943 175.384 176.300 0.046 0.000 1.121 80 D CA -0.336 53.712 54.000 0.081 0.000 0.853 80 D CB 0.777 41.639 40.800 0.103 0.000 1.043 80 D HN 0.290 nan 8.370 nan 0.000 0.500 81 T N 2.604 117.181 114.554 0.039 0.000 3.154 81 T HA 0.479 4.829 4.350 0.001 0.000 0.381 81 T C -2.545 172.147 174.700 -0.014 0.000 1.368 81 T CA -1.833 60.264 62.100 -0.005 0.000 1.155 81 T CB 1.153 70.008 68.868 -0.021 0.000 1.120 81 T HN 0.156 nan 8.240 nan 0.000 0.570 82 P HA 0.272 nan 4.420 nan 0.000 0.277 82 P C -0.739 176.514 177.300 -0.077 0.000 1.240 82 P CA -0.780 62.323 63.100 0.004 0.000 0.798 82 P CB 0.914 32.624 31.700 0.016 0.000 0.979 83 F N 1.557 121.394 119.950 -0.187 0.000 2.567 83 F HA 0.110 4.637 4.527 0.001 0.000 0.352 83 F C 0.345 175.829 175.800 -0.527 0.000 1.229 83 F CA -0.220 57.549 58.000 -0.386 0.000 1.228 83 F CB 0.021 38.722 39.000 -0.498 0.000 1.568 83 F HN 0.116 nan 8.300 nan 0.000 0.634 84 T N 5.136 119.520 114.554 -0.282 0.000 2.832 84 T HA 0.215 4.566 4.350 0.001 0.000 0.296 84 T C -0.626 173.745 174.700 -0.549 0.000 0.968 84 T CA 0.219 62.156 62.100 -0.271 0.000 1.107 84 T CB 0.275 69.049 68.868 -0.156 0.000 0.916 84 T HN 0.215 nan 8.240 nan 0.000 0.517 85 F N 3.133 123.118 119.950 0.057 0.000 2.434 85 F HA 0.374 4.901 4.527 0.001 0.000 0.367 85 F C 1.099 176.905 175.800 0.011 0.000 1.093 85 F CA -0.822 57.198 58.000 0.033 0.000 1.085 85 F CB 0.511 39.514 39.000 0.005 0.000 1.322 85 F HN 0.422 nan 8.300 nan 0.000 0.452 86 L N 1.803 123.094 121.223 0.115 0.000 2.131 86 L HA -0.196 4.145 4.340 0.001 0.000 0.210 86 L C 2.072 178.981 176.870 0.065 0.000 1.092 86 L CA 1.200 56.077 54.840 0.062 0.000 0.759 86 L CB -0.180 41.896 42.059 0.028 0.000 0.903 86 L HN 0.588 nan 8.230 nan 0.000 0.435 87 D N -0.704 119.748 120.400 0.086 0.000 2.371 87 D HA -0.085 4.555 4.640 0.001 0.000 0.221 87 D C 0.902 177.227 176.300 0.042 0.000 0.986 87 D CA 0.461 54.494 54.000 0.054 0.000 0.899 87 D CB 0.157 40.987 40.800 0.050 0.000 0.902 87 D HN 0.185 nan 8.370 nan 0.000 0.530 88 R N 0.230 120.770 120.500 0.067 0.000 2.856 88 R HA 0.476 4.816 4.340 0.001 0.000 0.258 88 R C 0.324 176.636 176.300 0.020 0.000 1.066 88 R CA -0.815 55.303 56.100 0.030 0.000 1.045 88 R CB 1.242 31.556 30.300 0.023 0.000 1.178 88 R HN -0.066 nan 8.270 nan 0.000 0.499 89 R N 0.439 120.930 120.500 -0.015 0.000 2.428 89 R HA 0.310 4.650 4.340 0.001 0.000 0.294 89 R C -0.334 175.946 176.300 -0.033 0.000 1.000 89 R CA -0.449 55.635 56.100 -0.027 0.000 0.960 89 R CB 1.028 31.298 30.300 -0.050 0.000 1.076 89 R HN 0.496 nan 8.270 nan 0.000 0.475 90 T N 4.984 119.523 114.554 -0.024 0.000 2.916 90 T HA 0.135 4.485 4.350 0.001 0.000 0.303 90 T C -2.091 172.570 174.700 -0.064 0.000 1.025 90 T CA -0.776 61.309 62.100 -0.025 0.000 1.142 90 T CB 0.454 69.317 68.868 -0.009 0.000 0.947 90 T HN 0.241 nan 8.240 nan 0.000 0.544 91 P HA 0.133 nan 4.420 nan 0.000 0.267 91 P C -0.723 176.555 177.300 -0.036 0.000 1.201 91 P CA -0.155 62.848 63.100 -0.162 0.000 0.775 91 P CB 0.411 31.908 31.700 -0.338 0.000 0.854 92 S N 1.142 116.803 115.700 -0.065 0.000 2.546 92 S HA 0.551 5.022 4.470 0.001 0.000 0.274 92 S C -1.797 172.766 174.600 -0.061 0.000 1.121 92 S CA -0.787 57.395 58.200 -0.030 0.000 0.887 92 S CB 1.129 64.296 63.200 -0.054 0.000 1.094 92 S HN 0.384 nan 8.310 nan 0.000 0.474 93 Y N 1.616 121.813 120.300 -0.172 0.000 2.328 93 Y HA 0.616 5.166 4.550 0.001 0.000 0.333 93 Y C -0.842 175.052 175.900 -0.011 0.000 0.958 93 Y CA -0.169 57.843 58.100 -0.146 0.000 1.167 93 Y CB 1.770 40.084 38.460 -0.243 0.000 1.151 93 Y HN 0.824 nan 8.280 nan 0.000 0.470 94 T N 6.136 120.402 114.554 -0.480 0.000 2.815 94 T HA 0.781 5.131 4.350 0.001 0.000 0.289 94 T C -0.784 173.723 174.700 -0.320 0.000 1.000 94 T CA -0.540 61.420 62.100 -0.233 0.000 0.958 94 T CB 0.867 69.653 68.868 -0.136 0.000 0.944 94 T HN 0.767 nan 8.240 nan 0.000 0.442 95 A N 3.759 126.511 122.820 -0.114 0.000 2.350 95 A HA 0.884 5.204 4.320 0.001 0.000 0.324 95 A C -0.618 176.979 177.584 0.022 0.000 1.118 95 A CA -0.788 51.198 52.037 -0.085 0.000 0.783 95 A CB 0.767 19.769 19.000 0.003 0.000 1.236 95 A HN 0.863 nan 8.150 nan 0.000 0.457 96 I N 2.227 122.784 120.570 -0.022 0.000 2.406 96 I HA 0.352 4.522 4.170 0.001 0.000 0.290 96 I C -1.211 174.862 176.117 -0.073 0.000 0.999 96 I CA -0.556 60.689 61.300 -0.092 0.000 1.124 96 I CB 1.610 39.573 38.000 -0.061 0.000 1.289 96 I HN 0.412 nan 8.210 nan 0.000 0.441 97 L N 6.011 127.174 121.223 -0.100 0.000 2.342 97 L HA 0.437 4.777 4.340 0.001 0.000 0.271 97 L C 0.309 177.135 176.870 -0.072 0.000 1.008 97 L CA -0.508 54.295 54.840 -0.061 0.000 0.818 97 L CB 1.334 43.367 42.059 -0.043 0.000 1.296 97 L HN 0.490 nan 8.230 nan 0.000 0.427 98 E N 1.089 121.262 120.200 -0.046 0.000 2.410 98 E HA 0.088 4.438 4.350 0.001 0.000 0.255 98 E C 0.593 177.168 176.600 -0.042 0.000 1.194 98 E CA -0.299 56.076 56.400 -0.042 0.000 0.955 98 E CB 0.740 30.424 29.700 -0.026 0.000 0.988 98 E HN 0.390 nan 8.360 nan 0.000 0.461 99 R N 1.095 121.573 120.500 -0.038 0.000 2.159 99 R HA -0.159 4.181 4.340 0.001 0.000 0.237 99 R C 1.086 177.376 176.300 -0.018 0.000 1.131 99 R CA 1.791 57.872 56.100 -0.031 0.000 0.982 99 R CB -0.034 30.250 30.300 -0.026 0.000 0.868 99 R HN 0.517 nan 8.270 nan 0.000 0.453 100 D N -1.557 118.834 120.400 -0.014 0.000 2.336 100 D HA 0.043 4.683 4.640 0.001 0.000 0.229 100 D C 1.025 177.321 176.300 -0.006 0.000 1.061 100 D CA 0.784 54.780 54.000 -0.007 0.000 0.875 100 D CB 0.178 40.974 40.800 -0.006 0.000 0.904 100 D HN 0.322 nan 8.370 nan 0.000 0.525 101 G N 0.391 109.185 108.800 -0.010 0.000 2.179 101 G HA2 -0.364 3.596 3.960 0.001 0.000 0.260 101 G HA3 -0.364 3.596 3.960 0.001 0.000 0.260 101 G C 0.230 175.128 174.900 -0.003 0.000 0.977 101 G CA 0.128 45.224 45.100 -0.006 0.000 0.641 101 G HN 0.675 nan 8.290 nan 0.000 0.533 102 N N 0.228 118.925 118.700 -0.005 0.000 2.483 102 N HA 0.352 5.092 4.740 0.001 0.000 0.264 102 N C 0.387 175.898 175.510 0.001 0.000 1.197 102 N CA -0.428 52.622 53.050 -0.001 0.000 0.927 102 N CB 0.443 38.928 38.487 -0.003 0.000 1.065 102 N HN 0.378 nan 8.380 nan 0.000 0.461 103 L N 5.167 126.398 121.223 0.013 0.000 2.433 103 L HA 0.096 4.437 4.340 0.001 0.000 0.275 103 L C 0.680 177.556 176.870 0.009 0.000 1.128 103 L CA 0.252 55.104 54.840 0.020 0.000 0.875 103 L CB 0.470 42.556 42.059 0.046 0.000 1.171 103 L HN 0.581 nan 8.230 nan 0.000 0.463 104 V N 6.052 125.965 119.914 -0.003 0.000 2.302 104 V HA 0.102 4.223 4.120 0.001 0.000 0.243 104 V C 0.730 176.824 176.094 -0.000 0.000 1.036 104 V CA 1.383 63.679 62.300 -0.006 0.000 1.020 104 V CB -0.339 31.474 31.823 -0.017 0.000 0.657 104 V HN 0.774 nan 8.190 nan 0.000 0.453 105 I N -1.888 118.680 120.570 -0.004 0.000 2.793 105 I HA 0.618 4.789 4.170 0.001 0.000 0.295 105 I C -1.473 174.625 176.117 -0.032 0.000 1.610 105 I CA -0.044 61.252 61.300 -0.007 0.000 0.986 105 I CB 1.744 39.739 38.000 -0.008 0.000 1.402 105 I HN 0.059 nan 8.210 nan 0.000 0.500 106 A N 5.259 128.046 122.820 -0.055 0.000 2.475 106 A HA 0.885 5.206 4.320 0.001 0.000 0.301 106 A C -2.275 175.209 177.584 -0.166 0.000 1.059 106 A CA -0.481 51.445 52.037 -0.186 0.000 0.710 106 A CB 1.681 20.522 19.000 -0.265 0.000 1.288 106 A HN 0.669 nan 8.150 nan 0.000 0.408 107 L N 1.503 122.580 121.223 -0.244 0.000 2.349 107 L HA 0.778 5.118 4.340 0.001 0.000 0.278 107 L C 0.087 176.848 176.870 -0.182 0.000 0.996 107 L CA -0.092 54.657 54.840 -0.152 0.000 0.825 107 L CB 1.516 43.511 42.059 -0.108 0.000 1.243 107 L HN 0.980 nan 8.230 nan 0.000 0.412 108 A N 2.879 125.658 122.820 -0.068 0.000 2.288 108 A HA 0.593 4.913 4.320 0.001 0.000 0.320 108 A C -1.017 176.542 177.584 -0.041 0.000 1.217 108 A CA -0.481 51.549 52.037 -0.012 0.000 0.840 108 A CB 0.573 19.632 19.000 0.098 0.000 1.179 108 A HN 0.635 nan 8.150 nan 0.000 0.504 109 D N 2.949 123.307 120.400 -0.070 0.000 2.472 109 D HA 0.402 5.042 4.640 0.001 0.000 0.234 109 D C 0.194 176.418 176.300 -0.127 0.000 1.088 109 D CA -0.277 53.671 54.000 -0.087 0.000 0.882 109 D CB 0.541 41.284 40.800 -0.095 0.000 1.037 109 D HN 0.282 nan 8.370 nan 0.000 0.520 110 M N 1.858 121.389 119.600 -0.115 0.000 2.405 110 M HA 0.118 4.598 4.480 0.001 0.000 0.292 110 M C 0.459 176.616 176.300 -0.238 0.000 1.111 110 M CA -0.169 55.012 55.300 -0.198 0.000 0.979 110 M CB 0.443 33.054 32.600 0.017 0.000 1.426 110 M HN 0.232 nan 8.290 nan 0.000 0.509 111 D N 0.958 121.257 120.400 -0.169 0.000 2.218 111 D HA -0.129 4.511 4.640 0.001 0.000 0.204 111 D C 1.941 178.141 176.300 -0.167 0.000 0.976 111 D CA 0.849 54.774 54.000 -0.125 0.000 0.853 111 D CB 0.102 40.840 40.800 -0.103 0.000 0.939 111 D HN 0.248 nan 8.370 nan 0.000 0.481 112 L N 0.360 121.425 121.223 -0.262 0.000 2.127 112 L HA -0.222 4.119 4.340 0.001 0.000 0.211 112 L C 1.769 178.560 176.870 -0.131 0.000 1.089 112 L CA 1.400 56.096 54.840 -0.240 0.000 0.757 112 L CB -0.607 41.318 42.059 -0.222 0.000 0.899 112 L HN 0.026 nan 8.230 nan 0.000 0.434 113 Y N -0.012 120.296 120.300 0.014 0.000 2.333 113 Y HA -0.215 4.336 4.550 0.001 0.000 0.290 113 Y C 2.298 178.219 175.900 0.035 0.000 1.144 113 Y CA 0.851 58.991 58.100 0.066 0.000 1.228 113 Y CB -0.946 37.563 38.460 0.081 0.000 0.985 113 Y HN 0.261 nan 8.280 nan 0.000 0.542 114 K N 0.028 120.489 120.400 0.101 0.000 2.360 114 K HA -0.101 4.220 4.320 0.001 0.000 0.201 114 K C 1.658 178.240 176.600 -0.029 0.000 1.046 114 K CA 0.889 57.193 56.287 0.029 0.000 0.945 114 K CB -0.304 32.184 32.500 -0.020 0.000 0.750 114 K HN 0.358 nan 8.250 nan 0.000 0.464 115 L N -0.007 121.146 121.223 -0.116 0.000 2.478 115 L HA 0.015 4.355 4.340 0.001 0.000 0.223 115 L C 0.987 177.780 176.870 -0.129 0.000 1.140 115 L CA 0.204 54.880 54.840 -0.275 0.000 0.842 115 L CB -0.087 41.507 42.059 -0.775 0.000 0.953 115 L HN 0.129 nan 8.230 nan 0.000 0.452 116 F N 2.438 122.299 119.950 -0.149 0.000 2.652 116 F HA 0.072 4.600 4.527 0.001 0.000 0.352 116 F C 1.107 176.862 175.800 -0.074 0.000 1.259 116 F CA -0.991 56.924 58.000 -0.141 0.000 1.249 116 F CB 0.215 39.198 39.000 -0.027 0.000 1.628 116 F HN 0.000 nan 8.300 nan 0.000 0.654 117 T N 1.151 115.835 114.554 0.217 0.000 2.881 117 T HA 0.300 4.651 4.350 0.001 0.000 0.278 117 T C -1.872 172.898 174.700 0.117 0.000 0.982 117 T CA -1.900 60.263 62.100 0.105 0.000 0.989 117 T CB 1.579 70.482 68.868 0.060 0.000 1.058 117 T HN 0.122 nan 8.240 nan 0.000 0.529 118 P HA -0.076 nan 4.420 nan 0.000 0.216 118 P C 1.683 179.041 177.300 0.097 0.000 1.150 118 P CA 0.891 64.022 63.100 0.052 0.000 0.837 118 P CB 0.029 31.744 31.700 0.024 0.000 0.786 119 R N 0.180 120.738 120.500 0.096 0.000 2.083 119 R HA -0.141 4.200 4.340 0.001 0.000 0.237 119 R C 2.235 178.638 176.300 0.171 0.000 1.137 119 R CA 1.627 57.793 56.100 0.110 0.000 0.951 119 R CB -0.270 30.083 30.300 0.088 0.000 0.851 119 R HN 0.075 nan 8.270 nan 0.000 0.434 120 R N -0.027 120.606 120.500 0.222 0.000 2.115 120 R HA -0.092 4.248 4.340 0.001 0.000 0.226 120 R C 2.320 178.920 176.300 0.500 0.000 1.100 120 R CA 1.051 57.362 56.100 0.352 0.000 0.980 120 R CB -0.362 30.061 30.300 0.204 0.000 0.875 120 R HN 0.222 nan 8.270 nan 0.000 0.445 121 L N 1.586 123.088 121.223 0.464 0.000 2.131 121 L HA -0.128 4.212 4.340 0.001 0.000 0.210 121 L C 1.357 178.383 176.870 0.260 0.000 1.092 121 L CA 1.803 56.905 54.840 0.438 0.000 0.759 121 L CB -0.030 42.119 42.059 0.149 0.000 0.903 121 L HN -0.072 nan 8.230 nan 0.000 0.435 122 K N -0.479 120.036 120.400 0.192 0.000 2.487 122 K HA 0.099 4.419 4.320 0.001 0.000 0.192 122 K C 0.377 177.046 176.600 0.116 0.000 1.027 122 K CA 0.283 56.644 56.287 0.123 0.000 1.054 122 K CB -0.147 32.407 32.500 0.090 0.000 0.824 122 K HN 0.359 nan 8.250 nan 0.000 0.510 123 V N -0.951 119.051 119.914 0.148 0.000 2.843 123 V HA 0.050 4.171 4.120 0.001 0.000 0.305 123 V C 1.228 177.361 176.094 0.065 0.000 1.065 123 V CA -0.406 61.955 62.300 0.102 0.000 1.116 123 V CB 1.091 32.978 31.823 0.106 0.000 0.968 123 V HN 0.169 nan 8.190 nan 0.000 0.487 124 R N 2.948 123.471 120.500 0.038 0.000 2.119 124 R HA -0.200 4.141 4.340 0.001 0.000 0.246 124 R C 2.359 178.666 176.300 0.012 0.000 1.146 124 R CA 1.975 58.088 56.100 0.023 0.000 0.962 124 R CB -0.778 29.529 30.300 0.011 0.000 0.863 124 R HN 0.988 nan 8.270 nan 0.000 0.442 125 A N 0.279 123.093 122.820 -0.009 0.000 1.933 125 A HA -0.117 4.203 4.320 0.001 0.000 0.218 125 A C 2.300 179.876 177.584 -0.013 0.000 1.175 125 A CA 1.464 53.480 52.037 -0.035 0.000 0.628 125 A CB -0.318 18.624 19.000 -0.097 0.000 0.814 125 A HN 0.149 nan 8.150 nan 0.000 0.444 126 V N -0.590 119.339 119.914 0.025 0.000 2.379 126 V HA -0.187 3.934 4.120 0.001 0.000 0.245 126 V C 2.554 178.691 176.094 0.071 0.000 1.044 126 V CA 2.021 64.369 62.300 0.081 0.000 1.036 126 V CB -0.765 31.172 31.823 0.190 0.000 0.664 126 V HN 0.504 nan 8.190 nan 0.000 0.453 127 R N 0.088 120.623 120.500 0.059 0.000 2.091 127 R HA -0.190 4.151 4.340 0.001 0.000 0.238 127 R C 2.329 178.647 176.300 0.029 0.000 1.136 127 R CA 1.919 58.045 56.100 0.043 0.000 0.959 127 R CB -0.261 30.062 30.300 0.037 0.000 0.856 127 R HN 0.622 nan 8.270 nan 0.000 0.437 128 E N -0.269 119.944 120.200 0.021 0.000 2.106 128 E HA -0.159 4.192 4.350 0.001 0.000 0.192 128 E C 2.012 178.623 176.600 0.017 0.000 0.984 128 E CA 0.976 57.384 56.400 0.014 0.000 0.806 128 E CB -0.091 29.611 29.700 0.004 0.000 0.750 128 E HN 0.388 nan 8.360 nan 0.000 0.458 129 A N 1.422 124.255 122.820 0.022 0.000 1.908 129 A HA -0.207 4.113 4.320 0.001 0.000 0.218 129 A C 2.187 179.793 177.584 0.037 0.000 1.181 129 A CA 1.224 53.279 52.037 0.029 0.000 0.627 129 A CB -0.666 18.358 19.000 0.039 0.000 0.818 129 A HN 0.148 nan 8.150 nan 0.000 0.445 130 I N -0.476 120.118 120.570 0.040 0.000 2.163 130 I HA -0.271 3.899 4.170 0.001 0.000 0.243 130 I C 2.260 178.391 176.117 0.022 0.000 1.085 130 I CA 1.487 62.807 61.300 0.034 0.000 1.347 130 I CB -0.324 37.694 38.000 0.031 0.000 1.044 130 I HN 0.299 nan 8.210 nan 0.000 0.408 131 I N 0.663 121.244 120.570 0.019 0.000 2.493 131 I HA -0.215 3.956 4.170 0.001 0.000 0.254 131 I C 2.568 178.695 176.117 0.016 0.000 1.160 131 I CA 1.011 62.318 61.300 0.013 0.000 1.445 131 I CB -0.327 37.680 38.000 0.010 0.000 1.086 131 I HN 0.165 nan 8.210 nan 0.000 0.433 132 A N -0.628 122.205 122.820 0.021 0.000 2.167 132 A HA -0.002 4.319 4.320 0.001 0.000 0.214 132 A C 1.520 179.125 177.584 0.034 0.000 1.151 132 A CA 0.567 52.618 52.037 0.024 0.000 0.735 132 A CB -0.195 18.818 19.000 0.022 0.000 0.802 132 A HN 0.345 nan 8.150 nan 0.000 0.467 133 S N -1.156 114.567 115.700 0.039 0.000 2.713 133 S HA 0.383 4.853 4.470 0.001 0.000 0.283 133 S C 0.167 174.801 174.600 0.058 0.000 1.161 133 S CA -0.522 57.712 58.200 0.056 0.000 0.999 133 S CB 0.796 64.034 63.200 0.064 0.000 1.039 133 S HN 0.343 nan 8.310 nan 0.000 0.548 134 D N 0.007 120.463 120.400 0.093 0.000 2.454 134 D HA 0.270 4.911 4.640 0.001 0.000 0.219 134 D C -0.694 175.675 176.300 0.115 0.000 1.081 134 D CA 0.552 54.612 54.000 0.099 0.000 0.867 134 D CB 0.511 41.398 40.800 0.145 0.000 1.054 134 D HN 0.383 nan 8.370 nan 0.000 0.500 135 F N 0.742 120.689 119.950 -0.004 0.000 2.635 135 F HA 0.341 4.869 4.527 0.001 0.000 0.314 135 F C -1.564 174.220 175.800 -0.025 0.000 1.119 135 F CA -0.885 57.101 58.000 -0.024 0.000 1.000 135 F CB 1.674 40.640 39.000 -0.057 0.000 1.278 135 F HN -0.378 nan 8.300 nan 0.000 0.446 136 L N 5.435 126.803 121.223 0.242 0.000 2.331 136 L HA 0.698 5.039 4.340 0.001 0.000 0.275 136 L C -1.392 175.623 176.870 0.243 0.000 1.022 136 L CA -1.235 53.709 54.840 0.173 0.000 0.812 136 L CB 1.912 44.004 42.059 0.054 0.000 1.257 136 L HN 0.467 nan 8.230 nan 0.000 0.435 137 L N 3.047 124.352 121.223 0.137 0.000 2.436 137 L HA 0.698 5.038 4.340 0.001 0.000 0.268 137 L C -0.490 176.415 176.870 0.059 0.000 0.974 137 L CA -0.225 54.680 54.840 0.108 0.000 0.826 137 L CB 1.574 43.668 42.059 0.057 0.000 1.291 137 L HN 0.892 nan 8.230 nan 0.000 0.406 138 C N 1.328 120.654 119.300 0.043 0.000 2.973 138 C HA 1.050 5.510 4.460 0.001 0.000 0.329 138 C C -0.690 174.299 174.990 -0.002 0.000 1.327 138 C CA -0.347 58.673 59.018 0.004 0.000 1.632 138 C CB 1.529 29.251 27.740 -0.031 0.000 2.098 138 C HN 0.959 nan 8.230 nan 0.000 0.469 139 D N -0.659 119.720 120.400 -0.035 0.000 2.531 139 D HA 0.573 5.214 4.640 0.001 0.000 0.244 139 D C 0.125 176.385 176.300 -0.067 0.000 1.090 139 D CA -0.361 53.616 54.000 -0.038 0.000 0.989 139 D CB 1.509 42.288 40.800 -0.035 0.000 1.433 139 D HN 0.924 nan 8.370 nan 0.000 0.492 140 A N 0.250 123.039 122.820 -0.051 0.000 2.291 140 A HA 0.081 4.402 4.320 0.001 0.000 0.220 140 A C 1.020 178.570 177.584 -0.056 0.000 1.262 140 A CA 0.004 52.011 52.037 -0.050 0.000 0.867 140 A CB -1.261 17.721 19.000 -0.030 0.000 0.888 140 A HN 0.604 nan 8.150 nan 0.000 0.487 141 N N -0.339 118.297 118.700 -0.105 0.000 2.309 141 N HA 0.044 4.785 4.740 0.001 0.000 0.182 141 N C 0.229 175.653 175.510 -0.144 0.000 1.018 141 N CA 0.290 53.245 53.050 -0.159 0.000 0.876 141 N CB -0.170 38.042 38.487 -0.458 0.000 0.972 141 N HN 0.485 nan 8.380 nan 0.000 0.434 142 L N 1.390 122.521 121.223 -0.153 0.000 2.452 142 L HA 0.226 4.566 4.340 0.001 0.000 0.267 142 L C -2.058 174.774 176.870 -0.062 0.000 1.188 142 L CA -1.909 52.861 54.840 -0.116 0.000 0.821 142 L CB 0.137 42.067 42.059 -0.216 0.000 1.102 142 L HN -0.178 nan 8.230 nan 0.000 0.470 143 P HA -0.012 nan 4.420 nan 0.000 0.268 143 P C 0.208 177.482 177.300 -0.044 0.000 1.208 143 P CA -0.044 63.044 63.100 -0.020 0.000 0.777 143 P CB 0.494 32.189 31.700 -0.008 0.000 0.875 144 E N 1.832 122.016 120.200 -0.027 0.000 2.048 144 E HA -0.287 4.064 4.350 0.001 0.000 0.202 144 E C 1.314 177.892 176.600 -0.036 0.000 1.021 144 E CA 1.978 58.361 56.400 -0.029 0.000 0.825 144 E CB -0.512 29.178 29.700 -0.017 0.000 0.756 144 E HN 0.640 nan 8.360 nan 0.000 0.454 145 D N 0.350 120.733 120.400 -0.028 0.000 2.218 145 D HA -0.124 4.516 4.640 0.001 0.000 0.204 145 D C 1.753 178.027 176.300 -0.043 0.000 0.976 145 D CA 1.274 55.258 54.000 -0.027 0.000 0.853 145 D CB -0.790 40.001 40.800 -0.014 0.000 0.939 145 D HN 0.064 nan 8.370 nan 0.000 0.481 146 T N 0.784 115.297 114.554 -0.067 0.000 2.821 146 T HA 0.022 4.372 4.350 0.001 0.000 0.267 146 T C 2.124 176.744 174.700 -0.133 0.000 1.046 146 T CA 0.593 62.621 62.100 -0.120 0.000 1.139 146 T CB -0.243 68.505 68.868 -0.201 0.000 0.871 146 T HN 0.142 nan 8.240 nan 0.000 0.454 147 L N 0.830 121.986 121.223 -0.111 0.000 2.046 147 L HA -0.108 4.232 4.340 0.001 0.000 0.208 147 L C 2.927 179.757 176.870 -0.067 0.000 1.077 147 L CA 1.198 55.981 54.840 -0.095 0.000 0.747 147 L CB -1.074 40.939 42.059 -0.076 0.000 0.896 147 L HN 0.273 nan 8.230 nan 0.000 0.432 148 T N -0.101 114.423 114.554 -0.051 0.000 2.746 148 T HA -0.186 4.164 4.350 0.001 0.000 0.267 148 T C 2.024 176.703 174.700 -0.035 0.000 1.039 148 T CA 1.326 63.404 62.100 -0.037 0.000 1.142 148 T CB -0.320 68.532 68.868 -0.026 0.000 0.866 148 T HN 0.440 nan 8.240 nan 0.000 0.444 149 A N 1.368 124.166 122.820 -0.037 0.000 1.902 149 A HA -0.013 4.307 4.320 0.001 0.000 0.217 149 A C 2.249 179.814 177.584 -0.031 0.000 1.181 149 A CA 1.241 53.263 52.037 -0.026 0.000 0.623 149 A CB -0.840 18.149 19.000 -0.019 0.000 0.818 149 A HN 0.383 nan 8.150 nan 0.000 0.443 150 L N 0.287 121.478 121.223 -0.054 0.000 2.012 150 L HA -0.077 4.263 4.340 0.001 0.000 0.210 150 L C 2.427 179.273 176.870 -0.040 0.000 1.073 150 L CA 2.411 57.219 54.840 -0.054 0.000 0.748 150 L CB -1.258 40.749 42.059 -0.086 0.000 0.891 150 L HN 0.319 nan 8.230 nan 0.000 0.431 151 G N -0.549 108.225 108.800 -0.042 0.000 2.476 151 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 151 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 151 G C 1.544 176.425 174.900 -0.032 0.000 1.164 151 G CA 1.121 46.198 45.100 -0.038 0.000 0.768 151 G HN 0.379 nan 8.290 nan 0.000 0.560 152 L N 0.585 121.793 121.223 -0.025 0.000 2.042 152 L HA -0.012 4.328 4.340 0.001 0.000 0.210 152 L C 2.853 179.713 176.870 -0.016 0.000 1.076 152 L CA 1.145 55.974 54.840 -0.018 0.000 0.749 152 L CB -0.502 41.550 42.059 -0.011 0.000 0.893 152 L HN 0.252 nan 8.230 nan 0.000 0.432 153 I N -1.225 119.337 120.570 -0.014 0.000 2.202 153 I HA -0.302 3.868 4.170 0.001 0.000 0.242 153 I C 2.592 178.698 176.117 -0.018 0.000 1.091 153 I CA 1.109 62.404 61.300 -0.008 0.000 1.368 153 I CB -0.577 37.425 38.000 0.003 0.000 1.058 153 I HN 0.230 nan 8.210 nan 0.000 0.410 154 A N 0.853 123.655 122.820 -0.029 0.000 1.892 154 A HA -0.282 4.038 4.320 0.001 0.000 0.218 154 A C 2.443 179.995 177.584 -0.052 0.000 1.188 154 A CA 1.956 53.964 52.037 -0.047 0.000 0.631 154 A CB -0.753 18.210 19.000 -0.061 0.000 0.822 154 A HN 0.336 nan 8.150 nan 0.000 0.447 155 R N -0.564 119.909 120.500 -0.044 0.000 2.103 155 R HA -0.190 4.151 4.340 0.001 0.000 0.234 155 R C 2.405 178.686 176.300 -0.032 0.000 1.132 155 R CA 1.835 57.911 56.100 -0.039 0.000 0.925 155 R CB -0.559 29.724 30.300 -0.030 0.000 0.842 155 R HN 0.458 nan 8.270 nan 0.000 0.430 156 A N 0.029 122.835 122.820 -0.023 0.000 1.940 156 A HA -0.189 4.132 4.320 0.001 0.000 0.219 156 A C 2.290 179.863 177.584 -0.018 0.000 1.176 156 A CA 1.706 53.733 52.037 -0.016 0.000 0.631 156 A CB -0.693 18.302 19.000 -0.009 0.000 0.814 156 A HN 0.626 nan 8.150 nan 0.000 0.446 157 C N -0.382 118.904 119.300 -0.022 0.000 2.626 157 C HA 0.242 4.702 4.460 0.001 0.000 0.266 157 C C 0.611 175.579 174.990 -0.036 0.000 1.317 157 C CA 0.010 59.014 59.018 -0.023 0.000 1.716 157 C CB -1.819 25.910 27.740 -0.019 0.000 1.819 157 C HN 0.719 nan 8.230 nan 0.000 0.578 158 E N 0.811 120.983 120.200 -0.045 0.000 2.199 158 E HA -0.202 4.149 4.350 0.001 0.000 0.208 158 E C -0.346 176.201 176.600 -0.088 0.000 1.310 158 E CA 0.558 56.921 56.400 -0.061 0.000 0.709 158 E CB -0.746 28.926 29.700 -0.046 0.000 1.127 158 E HN 0.562 nan 8.360 nan 0.000 0.354 159 K N 0.459 120.795 120.400 -0.107 0.000 2.235 159 K HA 0.361 4.682 4.320 0.001 0.000 0.266 159 K C -2.472 173.973 176.600 -0.259 0.000 0.980 159 K CA -2.408 53.782 56.287 -0.161 0.000 0.849 159 K CB 1.246 33.681 32.500 -0.108 0.000 1.098 159 K HN -0.115 nan 8.250 nan 0.000 0.445 160 P HA 0.016 nan 4.420 nan 0.000 0.265 160 P C -0.726 176.223 177.300 -0.585 0.000 1.193 160 P CA -0.311 62.365 63.100 -0.706 0.000 0.765 160 P CB 0.395 31.186 31.700 -1.516 0.000 0.823 161 L N 3.190 124.239 121.223 -0.289 0.000 2.376 161 L HA 0.733 5.073 4.340 0.001 0.000 0.275 161 L C -0.734 176.171 176.870 0.059 0.000 0.987 161 L CA -0.660 54.137 54.840 -0.071 0.000 0.828 161 L CB 1.286 43.309 42.059 -0.060 0.000 1.249 161 L HN 0.407 nan 8.230 nan 0.000 0.409 162 A N 3.973 126.926 122.820 0.221 0.000 2.311 162 A HA 1.015 5.335 4.320 0.001 0.000 0.334 162 A C -0.840 176.812 177.584 0.113 0.000 1.139 162 A CA -0.036 52.112 52.037 0.185 0.000 0.830 162 A CB 1.439 20.646 19.000 0.345 0.000 1.234 162 A HN 1.250 nan 8.150 nan 0.000 0.483 163 A N 0.592 123.460 122.820 0.080 0.000 2.520 163 A HA 0.697 5.018 4.320 0.001 0.000 0.298 163 A C -1.097 176.561 177.584 0.124 0.000 1.051 163 A CA -0.323 51.750 52.037 0.060 0.000 0.690 163 A CB 0.862 19.856 19.000 -0.010 0.000 1.281 163 A HN 0.707 nan 8.150 nan 0.000 0.402 164 I N 1.977 122.606 120.570 0.099 0.000 2.404 164 I HA 0.430 4.601 4.170 0.001 0.000 0.293 164 I C 1.295 177.429 176.117 0.029 0.000 0.992 164 I CA -0.465 60.893 61.300 0.097 0.000 1.149 164 I CB 2.174 40.207 38.000 0.056 0.000 1.315 164 I HN 0.830 nan 8.210 nan 0.000 0.446 165 A N 6.183 129.013 122.820 0.017 0.000 2.014 165 A HA -0.026 4.294 4.320 0.001 0.000 0.218 165 A C 1.755 179.331 177.584 -0.013 0.000 1.163 165 A CA 0.851 52.880 52.037 -0.013 0.000 0.652 165 A CB -0.214 18.765 19.000 -0.034 0.000 0.808 165 A HN 0.813 nan 8.150 nan 0.000 0.449 166 I N -2.373 118.194 120.570 -0.006 0.000 4.407 166 I HA -0.310 3.860 4.170 0.001 0.000 0.066 166 I C 0.652 176.766 176.117 -0.005 0.000 0.591 166 I CA 1.895 63.194 61.300 -0.003 0.000 1.050 166 I CB -2.296 35.706 38.000 0.003 0.000 0.939 166 I HN 0.842 nan 8.210 nan 0.000 0.169 167 S N -0.263 115.432 115.700 -0.008 0.000 2.587 167 S HA 0.653 5.124 4.470 0.001 0.000 0.269 167 S C -2.312 172.280 174.600 -0.013 0.000 1.154 167 S CA -0.425 57.771 58.200 -0.007 0.000 0.824 167 S CB 2.728 65.931 63.200 0.004 0.000 1.118 167 S HN -0.047 nan 8.310 nan 0.000 0.462 168 P HA -0.014 nan 4.420 nan 0.000 0.216 168 P C 1.618 178.913 177.300 -0.007 0.000 1.150 168 P CA 2.125 65.216 63.100 -0.015 0.000 0.837 168 P CB -0.399 31.297 31.700 -0.008 0.000 0.786 169 A N 0.403 123.224 122.820 0.001 0.000 1.908 169 A HA -0.214 4.107 4.320 0.001 0.000 0.218 169 A C 2.214 179.799 177.584 0.003 0.000 1.181 169 A CA 1.914 53.954 52.037 0.005 0.000 0.627 169 A CB -1.040 17.968 19.000 0.012 0.000 0.818 169 A HN 0.171 nan 8.150 nan 0.000 0.445 170 K N -0.795 119.606 120.400 0.002 0.000 2.186 170 K HA 0.173 4.493 4.320 0.001 0.000 0.202 170 K C 2.315 178.908 176.600 -0.012 0.000 1.052 170 K CA 0.677 56.963 56.287 -0.001 0.000 0.965 170 K CB -0.241 32.261 32.500 0.004 0.000 0.746 170 K HN 0.402 nan 8.250 nan 0.000 0.457 171 A N 1.830 124.639 122.820 -0.018 0.000 1.927 171 A HA -0.205 4.116 4.320 0.001 0.000 0.220 171 A C 2.372 179.941 177.584 -0.025 0.000 1.185 171 A CA 2.252 54.272 52.037 -0.029 0.000 0.639 171 A CB -1.187 17.787 19.000 -0.043 0.000 0.820 171 A HN 0.227 nan 8.150 nan 0.000 0.451 172 V N -2.041 117.863 119.914 -0.017 0.000 2.568 172 V HA -0.279 3.842 4.120 0.001 0.000 0.253 172 V C 1.856 177.943 176.094 -0.013 0.000 1.072 172 V CA 2.448 64.741 62.300 -0.012 0.000 1.084 172 V CB -1.032 30.789 31.823 -0.005 0.000 0.676 172 V HN 0.561 nan 8.190 nan 0.000 0.469 173 K N 0.326 120.717 120.400 -0.015 0.000 2.442 173 K HA 0.093 4.414 4.320 0.001 0.000 0.198 173 K C 1.780 178.365 176.600 -0.025 0.000 1.044 173 K CA 1.289 57.565 56.287 -0.018 0.000 0.948 173 K CB -0.321 32.167 32.500 -0.019 0.000 0.762 173 K HN 0.495 nan 8.250 nan 0.000 0.472 174 L N 0.331 121.539 121.223 -0.026 0.000 2.592 174 L HA 0.028 4.368 4.340 0.001 0.000 0.227 174 L C 2.169 179.025 176.870 -0.023 0.000 1.127 174 L CA 0.175 54.998 54.840 -0.029 0.000 0.884 174 L CB -0.055 41.984 42.059 -0.034 0.000 1.065 174 L HN 0.082 nan 8.230 nan 0.000 0.457 175 K N 1.153 121.543 120.400 -0.016 0.000 2.009 175 K HA -0.223 4.097 4.320 0.001 0.000 0.210 175 K C 2.099 178.695 176.600 -0.008 0.000 1.049 175 K CA 1.707 57.989 56.287 -0.009 0.000 0.929 175 K CB -0.063 32.435 32.500 -0.004 0.000 0.714 175 K HN 0.300 nan 8.250 nan 0.000 0.440 176 A N 0.493 123.307 122.820 -0.011 0.000 2.015 176 A HA 0.004 4.325 4.320 0.001 0.000 0.219 176 A C 2.118 179.693 177.584 -0.015 0.000 1.163 176 A CA 1.555 53.585 52.037 -0.011 0.000 0.646 176 A CB -0.456 18.538 19.000 -0.012 0.000 0.806 176 A HN 0.471 nan 8.150 nan 0.000 0.448 177 A N -0.520 122.287 122.820 -0.021 0.000 2.169 177 A HA 0.241 4.562 4.320 0.001 0.000 0.212 177 A C 1.913 179.482 177.584 -0.025 0.000 1.153 177 A CA 0.477 52.498 52.037 -0.027 0.000 0.756 177 A CB -0.444 18.534 19.000 -0.035 0.000 0.813 177 A HN 0.449 nan 8.150 nan 0.000 0.471 178 L N -0.485 120.727 121.223 -0.018 0.000 2.021 178 L HA -0.241 4.099 4.340 0.001 0.000 0.215 178 L C 2.730 179.592 176.870 -0.012 0.000 1.074 178 L CA 1.675 56.507 54.840 -0.014 0.000 0.760 178 L CB -0.961 41.099 42.059 0.001 0.000 0.889 178 L HN 0.517 nan 8.230 nan 0.000 0.433 179 G N -1.139 107.657 108.800 -0.008 0.000 2.501 179 G HA2 -0.221 3.739 3.960 0.001 0.000 0.220 179 G HA3 -0.221 3.739 3.960 0.001 0.000 0.220 179 G C 1.031 175.919 174.900 -0.020 0.000 1.114 179 G CA 0.745 45.840 45.100 -0.007 0.000 0.757 179 G HN 0.380 nan 8.290 nan 0.000 0.559 180 D N -0.271 120.112 120.400 -0.028 0.000 2.369 180 D HA 0.154 4.794 4.640 0.001 0.000 0.211 180 D C 0.537 176.806 176.300 -0.052 0.000 1.077 180 D CA -0.113 53.863 54.000 -0.040 0.000 0.842 180 D CB 0.777 41.554 40.800 -0.037 0.000 0.947 180 D HN 0.262 nan 8.370 nan 0.000 0.509 181 I N 1.611 122.150 120.570 -0.052 0.000 2.304 181 I HA 0.035 4.206 4.170 0.001 0.000 0.291 181 I C 0.974 177.040 176.117 -0.085 0.000 1.018 181 I CA -0.405 60.856 61.300 -0.065 0.000 1.260 181 I CB 1.564 39.524 38.000 -0.066 0.000 1.390 181 I HN -0.356 nan 8.210 nan 0.000 0.475 182 D N 5.989 126.338 120.400 -0.085 0.000 2.144 182 D HA 0.087 4.727 4.640 0.001 0.000 0.200 182 D C 0.323 176.538 176.300 -0.140 0.000 0.978 182 D CA 1.711 55.657 54.000 -0.090 0.000 0.833 182 D CB 0.276 41.032 40.800 -0.074 0.000 0.961 182 D HN 0.345 nan 8.370 nan 0.000 0.470 183 I N 0.758 121.229 120.570 -0.164 0.000 2.534 183 I HA 0.219 4.390 4.170 0.001 0.000 0.286 183 I C -1.079 174.732 176.117 -0.510 0.000 1.094 183 I CA -0.482 60.583 61.300 -0.393 0.000 1.055 183 I CB 2.837 40.612 38.000 -0.375 0.000 1.225 183 I HN -0.214 nan 8.210 nan 0.000 0.435 184 L N 6.171 127.055 121.223 -0.566 0.000 2.313 184 L HA 0.589 4.929 4.340 0.001 0.000 0.283 184 L C -1.303 175.233 176.870 -0.557 0.000 1.013 184 L CA -0.538 54.048 54.840 -0.424 0.000 0.816 184 L CB 1.211 43.138 42.059 -0.219 0.000 1.236 184 L HN 0.396 nan 8.230 nan 0.000 0.419 185 F N 6.152 126.020 119.950 -0.136 0.000 2.410 185 F HA 0.570 5.097 4.527 0.001 0.000 0.349 185 F C 0.513 176.233 175.800 -0.133 0.000 1.117 185 F CA -0.436 57.471 58.000 -0.155 0.000 1.104 185 F CB 1.418 40.335 39.000 -0.139 0.000 1.122 185 F HN 0.386 nan 8.300 nan 0.000 0.483 186 M N 2.097 121.704 119.600 0.011 0.000 2.773 186 M HA 0.481 4.962 4.480 0.001 0.000 0.270 186 M C -1.758 174.493 176.300 -0.082 0.000 1.238 186 M CA -0.949 54.316 55.300 -0.057 0.000 0.832 186 M CB 2.636 35.155 32.600 -0.135 0.000 1.672 186 M HN 0.598 nan 8.290 nan 0.000 0.480 187 N N -0.306 118.340 118.700 -0.091 0.000 2.604 187 N HA 0.334 5.074 4.740 0.001 0.000 0.297 187 N C -0.032 175.391 175.510 -0.143 0.000 1.266 187 N CA -0.749 52.251 53.050 -0.083 0.000 0.961 187 N CB 1.302 39.764 38.487 -0.042 0.000 1.166 187 N HN 0.725 nan 8.380 nan 0.000 0.601 188 E N 0.044 120.197 120.200 -0.077 0.000 2.070 188 E HA -0.260 4.090 4.350 0.001 0.000 0.197 188 E C 1.981 178.541 176.600 -0.067 0.000 1.004 188 E CA 1.808 58.181 56.400 -0.046 0.000 0.805 188 E CB -0.586 29.172 29.700 0.098 0.000 0.744 188 E HN 0.721 nan 8.360 nan 0.000 0.451 189 A N 1.131 123.930 122.820 -0.034 0.000 1.933 189 A HA -0.216 4.104 4.320 0.001 0.000 0.218 189 A C 1.979 179.527 177.584 -0.060 0.000 1.175 189 A CA 1.700 53.725 52.037 -0.019 0.000 0.628 189 A CB -0.428 18.569 19.000 -0.006 0.000 0.814 189 A HN 0.232 nan 8.150 nan 0.000 0.444 190 E N -0.210 119.928 120.200 -0.102 0.000 2.152 190 E HA 0.009 4.360 4.350 0.001 0.000 0.192 190 E C 2.268 178.755 176.600 -0.188 0.000 0.983 190 E CA 0.780 57.112 56.400 -0.113 0.000 0.818 190 E CB -0.264 29.376 29.700 -0.100 0.000 0.758 190 E HN 0.616 nan 8.360 nan 0.000 0.467 191 A N 1.522 124.129 122.820 -0.355 0.000 1.858 191 A HA -0.189 4.131 4.320 0.001 0.000 0.216 191 A C 2.084 179.435 177.584 -0.388 0.000 1.190 191 A CA 1.354 53.007 52.037 -0.641 0.000 0.617 191 A CB -0.390 17.702 19.000 -1.514 0.000 0.827 191 A HN 0.044 nan 8.150 nan 0.000 0.443 192 R N -0.658 119.749 120.500 -0.155 0.000 2.096 192 R HA -0.161 4.180 4.340 0.001 0.000 0.240 192 R C 2.487 178.823 176.300 0.060 0.000 1.139 192 R CA 1.413 57.596 56.100 0.139 0.000 0.952 192 R CB -0.471 29.936 30.300 0.178 0.000 0.854 192 R HN 0.534 nan 8.270 nan 0.000 0.436 193 A N 1.160 123.981 122.820 0.002 0.000 1.902 193 A HA -0.168 4.153 4.320 0.001 0.000 0.217 193 A C 2.125 179.708 177.584 -0.001 0.000 1.181 193 A CA 1.670 53.709 52.037 0.002 0.000 0.623 193 A CB -0.495 18.498 19.000 -0.011 0.000 0.818 193 A HN 0.392 nan 8.150 nan 0.000 0.443 194 L N -3.451 117.757 121.223 -0.025 0.000 2.341 194 L HA 0.164 4.504 4.340 0.001 0.000 0.214 194 L C 2.045 178.922 176.870 0.013 0.000 1.115 194 L CA 2.373 57.203 54.840 -0.015 0.000 0.820 194 L CB -0.904 41.133 42.059 -0.037 0.000 0.944 194 L HN 0.145 nan 8.230 nan 0.000 0.452 195 T N -0.672 113.904 114.554 0.037 0.000 3.035 195 T HA 0.479 4.829 4.350 0.001 0.000 0.259 195 T C 0.895 175.649 174.700 0.090 0.000 1.078 195 T CA 0.795 62.950 62.100 0.092 0.000 1.132 195 T CB -0.463 68.527 68.868 0.205 0.000 0.900 195 T HN 0.920 nan 8.240 nan 0.000 0.480 203 R N 0.886 121.392 120.500 0.010 0.000 2.377 203 R HA -0.031 4.309 4.340 0.001 0.000 0.207 203 R C 0.887 177.146 176.300 -0.069 0.000 1.075 203 R CA 1.679 57.782 56.100 0.005 0.000 1.035 203 R CB -0.374 29.928 30.300 0.004 0.000 0.857 203 R HN 0.472 nan 8.270 nan 0.000 0.475 204 D N 0.223 120.514 120.400 -0.180 0.000 2.327 204 D HA -0.049 4.591 4.640 0.001 0.000 0.205 204 D C 1.223 177.358 176.300 -0.275 0.000 0.989 204 D CA 0.510 54.348 54.000 -0.269 0.000 0.873 204 D CB -0.128 40.438 40.800 -0.390 0.000 0.955 204 D HN 0.337 nan 8.370 nan 0.000 0.515 205 W N 1.571 122.779 121.300 -0.152 0.000 2.321 205 W HA -0.128 4.532 4.660 0.000 0.000 0.306 205 W C -0.614 175.615 176.519 -0.484 0.000 1.217 205 W CA 0.601 57.814 57.345 -0.220 0.000 1.257 205 W CB -1.497 27.885 29.460 -0.129 0.000 1.145 205 W HN 0.155 nan 8.180 nan 0.000 0.509 206 P HA -0.297 nan 4.420 nan 0.000 0.214 206 P C 1.301 178.283 177.300 -0.531 0.000 1.169 206 P CA 2.457 64.927 63.100 -1.049 0.000 0.908 206 P CB -0.478 30.891 31.700 -0.551 0.000 0.791 207 N N 0.143 118.687 118.700 -0.260 0.000 2.188 207 N HA -0.136 4.604 4.740 0.001 0.000 0.184 207 N C 1.746 177.193 175.510 -0.105 0.000 1.018 207 N CA 1.374 54.337 53.050 -0.145 0.000 0.858 207 N CB -0.992 37.435 38.487 -0.099 0.000 0.989 207 N HN 0.177 nan 8.380 nan 0.000 0.426 208 I N 1.048 121.557 120.570 -0.101 0.000 2.163 208 I HA -0.254 3.917 4.170 0.001 0.000 0.243 208 I C 2.434 178.565 176.117 0.023 0.000 1.085 208 I CA 1.128 62.413 61.300 -0.026 0.000 1.347 208 I CB -0.248 37.750 38.000 -0.003 0.000 1.044 208 I HN 0.071 nan 8.210 nan 0.000 0.408 209 L N -0.035 121.186 121.223 -0.002 0.000 2.156 209 L HA -0.124 4.217 4.340 0.001 0.000 0.208 209 L C 2.716 179.622 176.870 0.060 0.000 1.095 209 L CA 1.102 55.967 54.840 0.042 0.000 0.770 209 L CB -0.394 41.695 42.059 0.051 0.000 0.914 209 L HN 0.122 nan 8.230 nan 0.000 0.439 210 R N 0.219 120.721 120.500 0.002 0.000 2.092 210 R HA -0.148 4.192 4.340 0.001 0.000 0.231 210 R C 2.301 178.630 176.300 0.048 0.000 1.119 210 R CA 1.150 57.293 56.100 0.072 0.000 0.970 210 R CB -0.276 30.052 30.300 0.047 0.000 0.864 210 R HN 0.196 nan 8.270 nan 0.000 0.440 211 K N 1.235 121.647 120.400 0.021 0.000 2.288 211 K HA 0.013 4.333 4.320 0.001 0.000 0.201 211 K C 1.583 178.199 176.600 0.027 0.000 1.048 211 K CA 1.730 58.028 56.287 0.018 0.000 0.956 211 K CB -0.030 32.473 32.500 0.005 0.000 0.746 211 K HN 0.136 nan 8.250 nan 0.000 0.461 212 A N 0.706 123.549 122.820 0.039 0.000 2.209 212 A HA 0.195 4.515 4.320 0.001 0.000 0.212 212 A C 1.568 179.177 177.584 0.041 0.000 1.158 212 A CA 1.160 53.222 52.037 0.042 0.000 0.742 212 A CB -0.578 18.454 19.000 0.054 0.000 0.790 212 A HN 0.670 nan 8.150 nan 0.000 0.472 213 G N -2.276 106.553 108.800 0.048 0.000 2.179 213 G HA2 -0.137 3.824 3.960 0.001 0.000 0.220 213 G HA3 -0.137 3.824 3.960 0.001 0.000 0.220 213 G C -0.005 174.926 174.900 0.053 0.000 0.990 213 G CA 0.115 45.240 45.100 0.042 0.000 0.646 213 G HN 0.898 nan 8.290 nan 0.000 0.517 214 L N 2.590 123.866 121.223 0.089 0.000 2.283 214 L HA 0.683 5.024 4.340 0.001 0.000 0.287 214 L C 1.659 178.635 176.870 0.177 0.000 1.073 214 L CA 0.740 55.643 54.840 0.105 0.000 0.822 214 L CB 1.126 43.269 42.059 0.140 0.000 1.186 214 L HN 0.423 nan 8.230 nan 0.000 0.436 215 S N 2.428 118.172 115.700 0.073 0.000 2.436 215 S HA 0.326 4.796 4.470 0.001 0.000 0.228 215 S C 0.769 175.358 174.600 -0.018 0.000 1.014 215 S CA 0.284 58.528 58.200 0.073 0.000 0.950 215 S CB -0.248 62.963 63.200 0.019 0.000 0.784 215 S HN 0.826 nan 8.310 nan 0.000 0.504 216 G N -1.558 107.068 108.800 -0.291 0.000 2.677 216 G HA2 0.634 4.594 3.960 0.001 0.000 0.291 216 G HA3 0.634 4.594 3.960 0.001 0.000 0.291 216 G C -0.664 173.560 174.900 -1.127 0.000 1.435 216 G CA -0.308 44.266 45.100 -0.878 0.000 0.826 216 G HN 0.859 nan 8.290 nan 0.000 0.491 217 G N -1.948 105.902 108.800 -1.584 0.000 2.342 217 G HA2 0.620 4.581 3.960 0.001 0.000 0.297 217 G HA3 0.620 4.581 3.960 0.001 0.000 0.297 217 G C -2.080 172.394 174.900 -0.710 0.000 1.313 217 G CA -0.086 44.421 45.100 -0.988 0.000 0.830 217 G HN 1.372 nan 8.290 nan 0.000 0.506 218 V N -0.162 119.455 119.914 -0.495 0.000 2.577 218 V HA 0.674 4.795 4.120 0.001 0.000 0.303 218 V C -0.493 175.540 176.094 -0.102 0.000 1.042 218 V CA -0.683 61.453 62.300 -0.273 0.000 0.872 218 V CB 1.639 33.258 31.823 -0.341 0.000 0.998 218 V HN 0.746 nan 8.190 nan 0.000 0.423 219 V N 3.568 123.469 119.914 -0.021 0.000 2.487 219 V HA 0.616 4.736 4.120 0.001 0.000 0.298 219 V C 0.255 176.347 176.094 -0.003 0.000 1.028 219 V CA -0.459 61.795 62.300 -0.077 0.000 0.860 219 V CB 2.205 33.884 31.823 -0.241 0.000 0.991 219 V HN 1.017 nan 8.190 nan 0.000 0.427 220 T N 2.379 116.923 114.554 -0.016 0.000 2.902 220 T HA 0.730 5.080 4.350 0.001 0.000 0.283 220 T C -0.445 174.275 174.700 0.034 0.000 1.009 220 T CA -0.821 61.291 62.100 0.020 0.000 1.051 220 T CB 1.913 70.787 68.868 0.010 0.000 0.999 220 T HN 0.689 nan 8.240 nan 0.000 0.474 221 R N 1.388 121.923 120.500 0.059 0.000 2.502 221 R HA 0.529 4.870 4.340 0.001 0.000 0.298 221 R C 0.707 177.038 176.300 0.051 0.000 1.018 221 R CA 0.409 56.549 56.100 0.067 0.000 0.899 221 R CB 0.765 31.128 30.300 0.106 0.000 1.181 221 R HN 1.311 nan 8.270 nan 0.000 0.444 222 G N 2.439 111.262 108.800 0.039 0.000 2.564 222 G HA2 -0.410 3.551 3.960 0.001 0.000 0.273 222 G HA3 -0.410 3.551 3.960 0.001 0.000 0.273 222 G C 0.613 175.528 174.900 0.025 0.000 1.242 222 G CA 0.295 45.413 45.100 0.030 0.000 0.951 222 G HN 0.800 nan 8.290 nan 0.000 0.564 223 A N -1.721 121.113 122.820 0.023 0.000 2.016 223 A HA 0.489 4.809 4.320 0.001 0.000 0.217 223 A C 2.261 179.861 177.584 0.026 0.000 1.162 223 A CA 2.642 54.691 52.037 0.020 0.000 0.662 223 A CB -0.021 18.989 19.000 0.016 0.000 0.812 223 A HN 1.447 nan 8.150 nan 0.000 0.450 224 S N -0.833 114.887 115.700 0.034 0.000 2.817 224 S HA 0.160 4.631 4.470 0.001 0.000 0.262 224 S C -0.291 174.341 174.600 0.054 0.000 1.051 224 S CA -0.442 57.783 58.200 0.042 0.000 1.185 224 S CB 0.406 63.630 63.200 0.041 0.000 1.152 224 S HN 0.641 nan 8.310 nan 0.000 0.653 225 E N 1.630 121.865 120.200 0.058 0.000 2.171 225 E HA 0.604 4.954 4.350 0.001 0.000 0.271 225 E C -1.205 175.441 176.600 0.077 0.000 0.916 225 E CA -0.627 55.816 56.400 0.073 0.000 0.774 225 E CB 2.234 31.981 29.700 0.078 0.000 1.128 225 E HN -0.027 nan 8.360 nan 0.000 0.403 226 V N 2.405 122.370 119.914 0.085 0.000 2.808 226 V HA 0.357 4.477 4.120 0.001 0.000 0.308 226 V C -0.813 175.345 176.094 0.106 0.000 1.099 226 V CA -0.977 61.374 62.300 0.085 0.000 0.920 226 V CB 1.987 33.851 31.823 0.069 0.000 1.014 226 V HN 0.479 nan 8.190 nan 0.000 0.425 227 V N 3.322 123.310 119.914 0.124 0.000 2.555 227 V HA 0.964 5.084 4.120 0.001 0.000 0.302 227 V C 0.011 176.199 176.094 0.156 0.000 1.038 227 V CA 0.018 62.413 62.300 0.158 0.000 0.887 227 V CB 1.762 33.708 31.823 0.204 0.000 0.991 227 V HN 1.288 nan 8.190 nan 0.000 0.434 228 A N 6.402 129.329 122.820 0.179 0.000 2.374 228 A HA 1.009 5.330 4.320 0.001 0.000 0.317 228 A C -1.058 176.702 177.584 0.292 0.000 1.094 228 A CA -0.543 51.582 52.037 0.146 0.000 0.765 228 A CB 1.398 20.504 19.000 0.178 0.000 1.268 228 A HN 1.530 nan 8.150 nan 0.000 0.438 229 F N 0.869 120.838 119.950 0.031 0.000 2.645 229 F HA 0.832 5.360 4.527 0.001 0.000 0.310 229 F C -0.555 175.275 175.800 0.050 0.000 1.102 229 F CA -0.923 57.106 58.000 0.048 0.000 0.952 229 F CB 1.394 40.417 39.000 0.038 0.000 1.326 229 F HN 0.692 nan 8.300 nan 0.000 0.456 230 N N -0.281 118.495 118.700 0.128 0.000 3.550 230 N HA 0.448 5.188 4.740 0.001 0.000 0.345 230 N C 0.780 176.374 175.510 0.141 0.000 1.647 230 N CA -0.352 52.713 53.050 0.025 0.000 0.737 230 N CB 0.194 38.698 38.487 0.028 0.000 2.178 230 N HN 0.858 nan 8.380 nan 0.000 0.638 231 G N -1.822 107.028 108.800 0.083 0.000 2.479 231 G HA2 -0.099 3.862 3.960 0.001 0.000 0.220 231 G HA3 -0.099 3.862 3.960 0.001 0.000 0.220 231 G C 0.710 175.665 174.900 0.092 0.000 1.115 231 G CA 1.896 47.049 45.100 0.088 0.000 0.757 231 G HN 0.948 nan 8.290 nan 0.000 0.560 232 T N -4.173 110.437 114.554 0.094 0.000 3.147 232 T HA 0.298 4.649 4.350 0.001 0.000 0.275 232 T C 0.246 174.995 174.700 0.082 0.000 0.879 232 T CA -0.260 61.885 62.100 0.074 0.000 0.863 232 T CB 0.783 69.682 68.868 0.052 0.000 1.236 232 T HN 0.279 nan 8.240 nan 0.000 0.582 233 E N 1.298 121.563 120.200 0.108 0.000 2.336 233 E HA 0.657 5.008 4.350 0.001 0.000 0.267 233 E C -1.247 175.448 176.600 0.158 0.000 0.906 233 E CA -1.121 55.344 56.400 0.108 0.000 0.781 233 E CB 2.316 32.070 29.700 0.090 0.000 1.261 233 E HN 0.450 nan 8.360 nan 0.000 0.436 234 K N -0.287 120.195 120.400 0.137 0.000 2.508 234 K HA 0.883 5.203 4.320 0.001 0.000 0.260 234 K C -1.512 175.166 176.600 0.130 0.000 0.949 234 K CA -1.027 55.360 56.287 0.168 0.000 0.834 234 K CB 2.310 34.898 32.500 0.147 0.000 1.365 234 K HN 0.460 nan 8.250 nan 0.000 0.437 235 A N 1.824 124.730 122.820 0.143 0.000 2.566 235 A HA 0.849 5.170 4.320 0.001 0.000 0.292 235 A C -1.663 175.991 177.584 0.116 0.000 1.112 235 A CA -0.900 51.205 52.037 0.113 0.000 0.707 235 A CB 1.479 20.541 19.000 0.103 0.000 1.302 235 A HN 0.785 nan 8.150 nan 0.000 0.409 236 I N -0.211 120.414 120.570 0.092 0.000 2.894 236 I HA 0.541 4.711 4.170 0.001 0.000 0.302 236 I C -1.752 174.404 176.117 0.065 0.000 1.188 236 I CA -0.825 60.534 61.300 0.098 0.000 1.014 236 I CB 1.962 40.030 38.000 0.113 0.000 1.242 236 I HN 0.622 nan 8.210 nan 0.000 0.430 237 L N 6.120 127.387 121.223 0.074 0.000 2.292 237 L HA 0.412 4.752 4.340 0.001 0.000 0.284 237 L C -0.225 176.729 176.870 0.140 0.000 1.065 237 L CA 0.220 55.087 54.840 0.045 0.000 0.806 237 L CB 0.708 42.799 42.059 0.052 0.000 1.175 237 L HN 0.520 nan 8.230 nan 0.000 0.431 238 H N 4.016 123.110 119.070 0.040 0.000 2.679 238 H HA 0.171 4.727 4.556 0.001 0.000 0.369 238 H C -1.963 173.383 175.328 0.029 0.000 1.178 238 H CA -1.766 54.301 56.048 0.032 0.000 1.419 238 H CB 0.231 30.009 29.762 0.027 0.000 1.458 238 H HN 0.496 nan 8.280 nan 0.000 0.605 239 P HA 0.008 nan 4.420 nan 0.000 0.268 239 P C -2.404 174.947 177.300 0.084 0.000 1.205 239 P CA -1.117 62.033 63.100 0.084 0.000 0.771 239 P CB -0.039 31.689 31.700 0.046 0.000 0.858 240 P HA 0.045 nan 4.420 nan 0.000 0.268 240 P C 0.023 177.348 177.300 0.043 0.000 1.204 240 P CA 0.324 63.455 63.100 0.052 0.000 0.768 240 P CB 0.564 32.286 31.700 0.038 0.000 0.842 241 L N 2.859 124.108 121.223 0.043 0.000 2.464 241 L HA 0.163 4.503 4.340 0.001 0.000 0.224 241 L C 2.482 179.367 176.870 0.025 0.000 1.219 241 L CA -0.544 54.315 54.840 0.032 0.000 0.831 241 L CB -0.243 41.836 42.059 0.034 0.000 1.284 241 L HN 0.301 nan 8.230 nan 0.000 0.522 242 I N -0.123 120.459 120.570 0.020 0.000 2.226 242 I HA -0.273 3.897 4.170 0.001 0.000 0.245 242 I C 2.609 178.737 176.117 0.017 0.000 1.100 242 I CA 1.587 62.897 61.300 0.017 0.000 1.374 242 I CB -0.274 37.734 38.000 0.014 0.000 1.057 242 I HN 0.657 nan 8.210 nan 0.000 0.413 243 R N 0.984 121.495 120.500 0.018 0.000 2.236 243 R HA 0.091 4.432 4.340 0.001 0.000 0.208 243 R C 0.512 176.823 176.300 0.018 0.000 1.036 243 R CA 0.341 56.451 56.100 0.017 0.000 1.001 243 R CB -0.345 29.964 30.300 0.016 0.000 0.896 243 R HN 0.336 nan 8.270 nan 0.000 0.464 244 E N 1.196 121.409 120.200 0.022 0.000 2.318 244 E HA 0.156 4.506 4.350 0.001 0.000 0.265 244 E C -0.823 175.790 176.600 0.022 0.000 1.069 244 E CA -0.682 55.732 56.400 0.023 0.000 0.893 244 E CB 1.909 31.627 29.700 0.030 0.000 1.076 244 E HN -0.085 nan 8.360 nan 0.000 0.414 245 V N 2.962 122.888 119.914 0.021 0.000 2.529 245 V HA -0.040 4.081 4.120 0.001 0.000 0.292 245 V C 0.564 176.670 176.094 0.020 0.000 1.028 245 V CA 0.299 62.610 62.300 0.018 0.000 1.074 245 V CB 0.390 32.223 31.823 0.016 0.000 0.958 245 V HN 0.583 nan 8.190 nan 0.000 0.481 246 K N 3.956 124.366 120.400 0.017 0.000 2.404 246 K HA 0.255 4.575 4.320 0.001 0.000 0.194 246 K C -0.085 176.524 176.600 0.016 0.000 1.023 246 K CA 0.194 56.491 56.287 0.018 0.000 1.094 246 K CB 0.073 32.582 32.500 0.015 0.000 0.841 246 K HN 0.730 nan 8.250 nan 0.000 0.523 247 D N 0.358 120.766 120.400 0.013 0.000 2.736 247 D HA 0.100 4.740 4.640 0.001 0.000 0.243 247 D C -0.218 176.088 176.300 0.010 0.000 1.304 247 D CA -0.487 53.520 54.000 0.010 0.000 0.934 247 D CB 1.771 42.573 40.800 0.003 0.000 1.382 247 D HN -0.142 nan 8.370 nan 0.000 0.571 248 V N 1.328 121.250 119.914 0.014 0.000 2.988 248 V HA 0.457 4.577 4.120 0.001 0.000 0.356 248 V C 0.039 176.139 176.094 0.009 0.000 1.380 248 V CA 0.019 62.327 62.300 0.013 0.000 1.184 248 V CB 0.041 31.878 31.823 0.022 0.000 1.204 248 V HN 0.559 nan 8.190 nan 0.000 0.530 249 T N -2.234 112.322 114.554 0.004 0.000 2.886 249 T HA 0.880 5.230 4.350 0.001 0.000 0.292 249 T C 0.081 174.774 174.700 -0.011 0.000 1.012 249 T CA 0.115 62.214 62.100 -0.002 0.000 0.982 249 T CB 1.990 70.861 68.868 0.004 0.000 1.018 249 T HN 0.696 nan 8.240 nan 0.000 0.451 250 G N 0.282 109.069 108.800 -0.021 0.000 3.243 250 G HA2 0.643 4.603 3.960 0.001 0.000 0.248 250 G HA3 0.643 4.603 3.960 0.001 0.000 0.248 250 G C 1.102 175.985 174.900 -0.027 0.000 1.267 250 G CA -0.348 44.738 45.100 -0.024 0.000 0.906 250 G HN 1.041 nan 8.290 nan 0.000 0.592 251 A N -1.819 120.984 122.820 -0.029 0.000 1.997 251 A HA 0.286 4.606 4.320 0.001 0.000 0.221 251 A C 2.045 179.606 177.584 -0.038 0.000 1.172 251 A CA 2.758 54.776 52.037 -0.031 0.000 0.645 251 A CB -0.736 18.247 19.000 -0.028 0.000 0.813 251 A HN 2.470 nan 8.150 nan 0.000 0.454 252 G N -1.271 107.498 108.800 -0.053 0.000 2.545 252 G HA2 -0.250 3.710 3.960 0.001 0.000 0.195 252 G HA3 -0.250 3.710 3.960 0.001 0.000 0.195 252 G C 0.750 175.576 174.900 -0.125 0.000 1.009 252 G CA 0.876 45.933 45.100 -0.072 0.000 0.703 252 G HN 0.634 nan 8.290 nan 0.000 0.479 253 D N 1.740 122.076 120.400 -0.108 0.000 2.144 253 D HA 0.070 4.710 4.640 0.001 0.000 0.199 253 D C 2.324 178.521 176.300 -0.171 0.000 0.984 253 D CA 1.823 55.741 54.000 -0.137 0.000 0.834 253 D CB -0.670 40.075 40.800 -0.091 0.000 0.955 253 D HN 0.770 nan 8.370 nan 0.000 0.465 254 A N 0.820 123.564 122.820 -0.128 0.000 1.874 254 A HA -0.004 4.317 4.320 0.001 0.000 0.214 254 A C 2.320 179.821 177.584 -0.137 0.000 1.189 254 A CA 1.751 53.721 52.037 -0.112 0.000 0.615 254 A CB -0.598 18.362 19.000 -0.067 0.000 0.830 254 A HN 0.225 nan 8.150 nan 0.000 0.443 255 M N 0.770 120.288 119.600 -0.137 0.000 2.080 255 M HA -0.103 4.377 4.480 0.001 0.000 0.260 255 M C 2.115 178.242 176.300 -0.289 0.000 1.068 255 M CA 2.133 57.354 55.300 -0.133 0.000 1.109 255 M CB -0.700 31.845 32.600 -0.092 0.000 1.342 255 M HN 0.355 nan 8.290 nan 0.000 0.405 256 A N -0.760 121.714 122.820 -0.576 0.000 1.865 256 A HA -0.182 4.138 4.320 0.001 0.000 0.217 256 A C 2.269 179.409 177.584 -0.740 0.000 1.191 256 A CA 2.550 53.789 52.037 -1.330 0.000 0.623 256 A CB -1.356 16.902 19.000 -1.236 0.000 0.826 256 A HN 0.653 nan 8.150 nan 0.000 0.444 257 S N -0.438 115.013 115.700 -0.415 0.000 2.368 257 S HA -0.069 4.401 4.470 0.001 0.000 0.225 257 S C 2.060 176.552 174.600 -0.180 0.000 1.030 257 S CA 1.203 59.240 58.200 -0.271 0.000 0.999 257 S CB -0.732 62.354 63.200 -0.189 0.000 0.844 257 S HN 0.789 nan 8.310 nan 0.000 0.459 258 G N -0.269 108.458 108.800 -0.121 0.000 2.402 258 G HA2 -0.194 3.767 3.960 0.001 0.000 0.216 258 G HA3 -0.194 3.767 3.960 0.001 0.000 0.216 258 G C 1.255 176.149 174.900 -0.011 0.000 1.162 258 G CA 0.580 45.654 45.100 -0.044 0.000 0.777 258 G HN 0.531 nan 8.290 nan 0.000 0.539 259 Y N 0.476 120.709 120.300 -0.112 0.000 2.133 259 Y HA -0.029 4.522 4.550 0.001 0.000 0.287 259 Y C 2.511 178.405 175.900 -0.010 0.000 1.134 259 Y CA 1.509 59.606 58.100 -0.006 0.000 1.133 259 Y CB -0.205 38.338 38.460 0.138 0.000 0.987 259 Y HN 0.134 nan 8.280 nan 0.000 0.502 260 L N 0.512 121.797 121.223 0.103 0.000 2.083 260 L HA -0.083 4.257 4.340 0.001 0.000 0.209 260 L C 2.421 179.092 176.870 -0.331 0.000 1.083 260 L CA 2.028 56.807 54.840 -0.102 0.000 0.752 260 L CB -1.239 40.703 42.059 -0.194 0.000 0.899 260 L HN 0.275 nan 8.230 nan 0.000 0.433 261 A N -0.438 122.226 122.820 -0.260 0.000 1.908 261 A HA -0.161 4.159 4.320 0.001 0.000 0.218 261 A C 2.466 180.059 177.584 0.016 0.000 1.181 261 A CA 1.965 53.938 52.037 -0.107 0.000 0.627 261 A CB -1.192 17.897 19.000 0.148 0.000 0.818 261 A HN 0.572 nan 8.150 nan 0.000 0.445 262 A N -0.062 122.709 122.820 -0.081 0.000 1.877 262 A HA -0.067 4.253 4.320 0.001 0.000 0.216 262 A C 2.016 179.521 177.584 -0.130 0.000 1.186 262 A CA 1.644 53.617 52.037 -0.107 0.000 0.620 262 A CB -0.496 18.396 19.000 -0.179 0.000 0.822 262 A HN 0.412 nan 8.150 nan 0.000 0.443 263 I N 0.022 120.462 120.570 -0.217 0.000 2.226 263 I HA -0.229 3.941 4.170 0.001 0.000 0.245 263 I C 2.878 178.987 176.117 -0.012 0.000 1.100 263 I CA 1.495 62.715 61.300 -0.133 0.000 1.374 263 I CB -1.590 36.344 38.000 -0.111 0.000 1.057 263 I HN 0.367 nan 8.210 nan 0.000 0.413 264 A N 0.339 123.120 122.820 -0.064 0.000 2.015 264 A HA -0.155 4.165 4.320 0.001 0.000 0.219 264 A C 2.049 179.731 177.584 0.163 0.000 1.163 264 A CA 1.079 53.140 52.037 0.039 0.000 0.646 264 A CB -0.538 18.336 19.000 -0.210 0.000 0.806 264 A HN 0.504 nan 8.150 nan 0.000 0.448 265 E N -1.086 119.200 120.200 0.143 0.000 2.502 265 E HA 0.244 4.594 4.350 0.001 0.000 0.194 265 E C 0.860 177.488 176.600 0.047 0.000 1.062 265 E CA 0.192 56.651 56.400 0.098 0.000 0.867 265 E CB -0.158 29.584 29.700 0.070 0.000 0.888 265 E HN 0.706 nan 8.360 nan 0.000 0.510 266 G N 2.368 111.192 108.800 0.040 0.000 2.256 266 G HA2 -0.298 3.663 3.960 0.001 0.000 0.272 266 G HA3 -0.298 3.663 3.960 0.001 0.000 0.272 266 G C -0.170 174.728 174.900 -0.004 0.000 1.076 266 G CA 0.227 45.340 45.100 0.023 0.000 0.882 266 G HN 0.135 nan 8.290 nan 0.000 0.497 267 K N 0.234 120.616 120.400 -0.031 0.000 2.106 267 K HA 0.640 4.961 4.320 0.001 0.000 0.246 267 K C 1.266 177.830 176.600 -0.059 0.000 0.987 267 K CA -0.078 56.182 56.287 -0.045 0.000 0.904 267 K CB 0.775 33.237 32.500 -0.062 0.000 1.071 267 K HN 0.344 nan 8.250 nan 0.000 0.453 268 T N -1.684 112.844 114.554 -0.043 0.000 2.856 268 T HA 0.079 4.430 4.350 0.001 0.000 0.306 268 T C 1.603 176.270 174.700 -0.054 0.000 1.062 268 T CA -0.458 61.624 62.100 -0.030 0.000 1.083 268 T CB 0.189 69.053 68.868 -0.007 0.000 0.984 268 T HN 0.668 nan 8.240 nan 0.000 0.542 269 I N -1.296 119.268 120.570 -0.011 0.000 2.454 269 I HA -0.060 4.110 4.170 0.001 0.000 0.254 269 I C 2.672 178.832 176.117 0.071 0.000 1.156 269 I CA 0.795 62.115 61.300 0.033 0.000 1.433 269 I CB -0.342 37.747 38.000 0.149 0.000 1.082 269 I HN 0.595 nan 8.210 nan 0.000 0.432 270 R N 1.279 121.805 120.500 0.043 0.000 2.066 270 R HA -0.127 4.214 4.340 0.001 0.000 0.232 270 R C 2.276 178.584 176.300 0.013 0.000 1.131 270 R CA 1.993 58.114 56.100 0.036 0.000 0.955 270 R CB -0.151 30.160 30.300 0.018 0.000 0.851 270 R HN 0.526 nan 8.270 nan 0.000 0.432 271 E N -0.158 120.032 120.200 -0.016 0.000 2.077 271 E HA -0.186 4.165 4.350 0.001 0.000 0.193 271 E C 1.910 178.474 176.600 -0.061 0.000 0.989 271 E CA 1.196 57.576 56.400 -0.034 0.000 0.800 271 E CB -0.107 29.568 29.700 -0.042 0.000 0.746 271 E HN 0.381 nan 8.360 nan 0.000 0.452 272 A N 1.327 124.061 122.820 -0.143 0.000 1.933 272 A HA -0.148 4.173 4.320 0.001 0.000 0.218 272 A C 2.171 179.744 177.584 -0.017 0.000 1.175 272 A CA 0.849 52.690 52.037 -0.326 0.000 0.628 272 A CB -0.597 17.839 19.000 -0.939 0.000 0.814 272 A HN 0.207 nan 8.150 nan 0.000 0.444 273 L N -0.810 120.515 121.223 0.170 0.000 1.989 273 L HA -0.216 4.124 4.340 0.001 0.000 0.211 273 L C 2.892 179.849 176.870 0.145 0.000 1.071 273 L CA 1.605 56.615 54.840 0.282 0.000 0.749 273 L CB -0.286 41.889 42.059 0.193 0.000 0.890 273 L HN 0.382 nan 8.230 nan 0.000 0.431 274 R N -1.058 119.482 120.500 0.067 0.000 2.115 274 R HA -0.152 4.189 4.340 0.001 0.000 0.230 274 R C 2.251 178.569 176.300 0.030 0.000 1.111 274 R CA 0.960 57.080 56.100 0.034 0.000 0.976 274 R CB -0.201 30.103 30.300 0.006 0.000 0.870 274 R HN 0.496 nan 8.270 nan 0.000 0.445 275 Q N -0.319 119.495 119.800 0.023 0.000 2.079 275 Q HA -0.086 4.254 4.340 0.001 0.000 0.200 275 Q C 2.235 178.252 176.000 0.030 0.000 0.974 275 Q CA 1.782 57.592 55.803 0.011 0.000 0.840 275 Q CB -0.348 28.380 28.738 -0.016 0.000 0.898 275 Q HN 0.469 nan 8.270 nan 0.000 0.430 276 G N 0.829 109.677 108.800 0.079 0.000 2.418 276 G HA2 -0.195 3.766 3.960 0.001 0.000 0.217 276 G HA3 -0.195 3.766 3.960 0.001 0.000 0.217 276 G C 1.579 176.506 174.900 0.045 0.000 1.158 276 G CA 1.212 46.363 45.100 0.085 0.000 0.771 276 G HN 0.443 nan 8.290 nan 0.000 0.545 277 A N 1.257 124.111 122.820 0.057 0.000 1.908 277 A HA 0.197 4.517 4.320 0.001 0.000 0.218 277 A C 2.837 180.432 177.584 0.019 0.000 1.181 277 A CA 2.427 54.485 52.037 0.035 0.000 0.627 277 A CB -0.872 18.151 19.000 0.039 0.000 0.818 277 A HN 0.825 nan 8.150 nan 0.000 0.445 278 A N -0.131 122.699 122.820 0.017 0.000 1.883 278 A HA 0.116 4.436 4.320 0.001 0.000 0.217 278 A C 2.547 180.132 177.584 0.001 0.000 1.186 278 A CA 2.347 54.389 52.037 0.008 0.000 0.624 278 A CB -1.144 17.859 19.000 0.006 0.000 0.822 278 A HN 1.126 nan 8.150 nan 0.000 0.444 279 A N -0.166 122.652 122.820 -0.003 0.000 1.883 279 A HA 0.114 4.434 4.320 0.001 0.000 0.217 279 A C 2.540 180.113 177.584 -0.019 0.000 1.186 279 A CA 2.362 54.390 52.037 -0.015 0.000 0.624 279 A CB -1.130 17.854 19.000 -0.027 0.000 0.822 279 A HN 1.128 nan 8.150 nan 0.000 0.444 280 A N -0.145 122.664 122.820 -0.018 0.000 1.883 280 A HA 0.115 4.436 4.320 0.001 0.000 0.217 280 A C 2.535 180.113 177.584 -0.010 0.000 1.186 280 A CA 2.321 54.346 52.037 -0.020 0.000 0.624 280 A CB -1.124 17.867 19.000 -0.016 0.000 0.822 280 A HN 1.147 nan 8.150 nan 0.000 0.444 281 A N -0.205 122.613 122.820 -0.003 0.000 1.940 281 A HA -0.114 4.207 4.320 0.001 0.000 0.219 281 A C 2.118 179.703 177.584 0.001 0.000 1.176 281 A CA 1.586 53.624 52.037 0.002 0.000 0.631 281 A CB -0.634 18.370 19.000 0.007 0.000 0.814 281 A HN 0.513 nan 8.150 nan 0.000 0.446 282 I N 0.229 120.799 120.570 0.000 0.000 2.226 282 I HA -0.234 3.936 4.170 0.001 0.000 0.245 282 I C 2.728 178.847 176.117 0.004 0.000 1.100 282 I CA 1.842 63.144 61.300 0.003 0.000 1.374 282 I CB -0.365 37.635 38.000 0.001 0.000 1.057 282 I HN 0.555 nan 8.210 nan 0.000 0.413 283 T N -1.888 112.664 114.554 -0.004 0.000 3.085 283 T HA -0.006 4.345 4.350 0.001 0.000 0.263 283 T C 1.179 175.875 174.700 -0.007 0.000 1.127 283 T CA 0.961 63.059 62.100 -0.004 0.000 1.103 283 T CB -0.198 68.662 68.868 -0.014 0.000 0.921 283 T HN 0.316 nan 8.240 nan 0.000 0.510 284 V N -1.160 118.749 119.914 -0.008 0.000 3.252 284 V HA 0.329 4.450 4.120 0.001 0.000 0.320 284 V C 1.930 178.015 176.094 -0.015 0.000 1.459 284 V CA 0.022 62.312 62.300 -0.017 0.000 1.095 284 V CB -0.318 31.494 31.823 -0.018 0.000 0.997 284 V HN 0.520 nan 8.190 nan 0.000 0.469 285 Q N 1.955 121.754 119.800 -0.002 0.000 2.369 285 Q HA 0.116 4.456 4.340 0.001 0.000 0.206 285 Q C 1.034 177.039 176.000 0.008 0.000 0.963 285 Q CA 1.255 57.062 55.803 0.006 0.000 0.894 285 Q CB -0.028 28.719 28.738 0.015 0.000 0.965 285 Q HN 0.841 nan 8.270 nan 0.000 0.475 286 S N -1.712 113.988 115.700 0.000 0.000 2.638 286 S HA 0.383 4.854 4.470 0.001 0.000 0.274 286 S C 0.255 174.771 174.600 -0.139 0.000 1.157 286 S CA -0.401 57.787 58.200 -0.019 0.000 0.826 286 S CB 1.527 64.785 63.200 0.097 0.000 1.139 286 S HN 0.079 nan 8.310 nan 0.000 0.474 287 S N 0.045 115.538 115.700 -0.345 0.000 2.441 287 S HA -0.036 4.435 4.470 0.001 0.000 0.242 287 S C 0.541 174.717 174.600 -0.707 0.000 1.018 287 S CA 1.697 59.507 58.200 -0.650 0.000 0.988 287 S CB -0.672 61.881 63.200 -1.078 0.000 0.778 287 S HN 0.645 nan 8.310 nan 0.000 0.498 288 F N 0.699 120.655 119.950 0.009 0.000 2.678 288 F HA 0.487 5.014 4.527 0.001 0.000 0.305 288 F C 1.056 176.862 175.800 0.009 0.000 1.090 288 F CA -0.809 57.197 58.000 0.010 0.000 1.272 288 F CB -0.420 38.585 39.000 0.009 0.000 1.060 288 F HN -0.005 nan 8.300 nan 0.000 0.576 289 A N 0.986 123.863 122.820 0.094 0.000 2.462 289 A HA 0.526 4.846 4.320 0.001 0.000 0.243 289 A C 0.615 178.225 177.584 0.042 0.000 1.076 289 A CA 0.652 52.728 52.037 0.064 0.000 0.773 289 A CB -0.151 18.868 19.000 0.032 0.000 1.010 289 A HN 0.318 nan 8.150 nan 0.000 0.493 290 T N -2.288 112.290 114.554 0.040 0.000 2.787 290 T HA 0.476 4.826 4.350 0.001 0.000 0.297 290 T C 0.862 175.571 174.700 0.014 0.000 1.221 290 T CA 0.114 62.231 62.100 0.028 0.000 1.006 290 T CB 0.806 69.699 68.868 0.042 0.000 1.328 290 T HN 1.240 nan 8.240 nan 0.000 0.509 291 S N -0.339 115.364 115.700 0.005 0.000 2.507 291 S HA -0.114 4.356 4.470 0.001 0.000 0.235 291 S C 1.628 176.224 174.600 -0.007 0.000 0.988 291 S CA 0.637 58.831 58.200 -0.010 0.000 0.944 291 S CB -0.746 62.440 63.200 -0.023 0.000 0.762 291 S HN 0.718 nan 8.310 nan 0.000 0.526 292 Q N 0.856 120.660 119.800 0.007 0.000 2.291 292 Q HA -0.080 4.261 4.340 0.001 0.000 0.206 292 Q C 0.903 176.907 176.000 0.006 0.000 0.976 292 Q CA 1.156 56.963 55.803 0.007 0.000 0.875 292 Q CB -0.198 28.552 28.738 0.020 0.000 0.927 292 Q HN 0.603 nan 8.270 nan 0.000 0.450 293 D N 0.263 120.669 120.400 0.010 0.000 2.363 293 D HA 0.007 4.647 4.640 0.001 0.000 0.220 293 D C 0.163 176.463 176.300 0.001 0.000 0.994 293 D CA 0.419 54.424 54.000 0.009 0.000 0.890 293 D CB 0.143 40.953 40.800 0.017 0.000 0.906 293 D HN 0.229 nan 8.370 nan 0.000 0.530 294 L N 1.180 122.399 121.223 -0.006 0.000 2.410 294 L HA 0.124 4.465 4.340 0.001 0.000 0.273 294 L C 0.740 177.603 176.870 -0.012 0.000 1.152 294 L CA 0.069 54.902 54.840 -0.011 0.000 0.855 294 L CB 0.635 42.682 42.059 -0.020 0.000 1.129 294 L HN -0.068 nan 8.230 nan 0.000 0.463 295 S N 1.177 116.871 115.700 -0.011 0.000 2.611 295 S HA 0.333 4.803 4.470 0.001 0.000 0.268 295 S C 0.145 174.736 174.600 -0.015 0.000 1.156 295 S CA -1.081 57.110 58.200 -0.014 0.000 0.817 295 S CB 1.654 64.846 63.200 -0.014 0.000 1.122 295 S HN 0.545 nan 8.310 nan 0.000 0.466 296 K N 0.278 120.664 120.400 -0.023 0.000 2.063 296 K HA -0.114 4.206 4.320 0.001 0.000 0.208 296 K C 0.858 177.445 176.600 -0.021 0.000 1.048 296 K CA 1.987 58.258 56.287 -0.026 0.000 0.928 296 K CB -0.349 32.124 32.500 -0.045 0.000 0.713 296 K HN 0.549 nan 8.250 nan 0.000 0.442 297 D N 0.136 120.524 120.400 -0.020 0.000 2.144 297 D HA -0.119 4.521 4.640 0.001 0.000 0.200 297 D C 2.079 178.372 176.300 -0.010 0.000 0.978 297 D CA 1.552 55.542 54.000 -0.016 0.000 0.833 297 D CB -0.213 40.578 40.800 -0.015 0.000 0.961 297 D HN 0.198 nan 8.370 nan 0.000 0.470 298 S N -0.080 115.615 115.700 -0.008 0.000 2.406 298 S HA -0.073 4.398 4.470 0.001 0.000 0.228 298 S C 2.200 176.797 174.600 -0.004 0.000 1.020 298 S CA 0.557 58.754 58.200 -0.004 0.000 0.965 298 S CB -0.533 62.666 63.200 -0.002 0.000 0.798 298 S HN 0.065 nan 8.310 nan 0.000 0.488 299 V N 2.396 122.307 119.914 -0.006 0.000 2.295 299 V HA -0.167 3.953 4.120 0.001 0.000 0.246 299 V C 2.826 178.917 176.094 -0.005 0.000 1.049 299 V CA 2.213 64.510 62.300 -0.005 0.000 1.024 299 V CB -0.897 30.922 31.823 -0.006 0.000 0.648 299 V HN 0.626 nan 8.190 nan 0.000 0.447 300 E N 0.209 120.404 120.200 -0.008 0.000 2.114 300 E HA -0.307 4.043 4.350 0.001 0.000 0.199 300 E C 2.145 178.742 176.600 -0.005 0.000 1.008 300 E CA 1.768 58.163 56.400 -0.008 0.000 0.810 300 E CB -0.215 29.477 29.700 -0.012 0.000 0.739 300 E HN 0.585 nan 8.360 nan 0.000 0.456 301 A N 0.215 123.033 122.820 -0.003 0.000 1.968 301 A HA -0.120 4.200 4.320 0.001 0.000 0.217 301 A C 1.988 179.573 177.584 0.002 0.000 1.169 301 A CA 1.402 53.439 52.037 -0.001 0.000 0.638 301 A CB -0.320 18.680 19.000 0.000 0.000 0.812 301 A HN 0.369 nan 8.150 nan 0.000 0.446 302 M N -1.052 118.549 119.600 0.002 0.000 2.334 302 M HA 0.147 4.627 4.480 0.001 0.000 0.266 302 M C 1.672 177.975 176.300 0.005 0.000 1.082 302 M CA 0.939 56.242 55.300 0.005 0.000 1.141 302 M CB -0.586 32.016 32.600 0.005 0.000 1.380 302 M HN 0.266 nan 8.290 nan 0.000 0.440 303 L N 0.193 121.418 121.223 0.003 0.000 2.081 303 L HA -0.059 4.282 4.340 0.001 0.000 0.212 303 L C 2.123 178.996 176.870 0.004 0.000 1.080 303 L CA 2.282 57.123 54.840 0.002 0.000 0.754 303 L CB -1.348 40.710 42.059 -0.001 0.000 0.893 303 L HN 0.441 nan 8.230 nan 0.000 0.433 304 G N -1.316 107.486 108.800 0.004 0.000 2.498 304 G HA2 -0.183 3.778 3.960 0.001 0.000 0.219 304 G HA3 -0.183 3.778 3.960 0.001 0.000 0.219 304 G C 1.308 176.214 174.900 0.010 0.000 1.119 304 G CA 0.858 45.961 45.100 0.006 0.000 0.766 304 G HN 0.417 nan 8.290 nan 0.000 0.552 305 L N 0.293 121.522 121.223 0.010 0.000 2.554 305 L HA 0.259 4.599 4.340 0.001 0.000 0.225 305 L C 0.838 177.717 176.870 0.016 0.000 1.104 305 L CA 0.120 54.968 54.840 0.013 0.000 0.866 305 L CB 0.519 42.586 42.059 0.013 0.000 1.047 305 L HN -0.117 nan 8.230 nan 0.000 0.468 306 V N 1.524 121.446 119.914 0.013 0.000 2.555 306 V HA 0.165 4.285 4.120 0.001 0.000 0.286 306 V C -1.823 174.279 176.094 0.013 0.000 1.044 306 V CA -1.508 60.800 62.300 0.014 0.000 1.026 306 V CB 0.498 32.327 31.823 0.011 0.000 0.981 306 V HN 0.037 nan 8.190 nan 0.000 0.480 307 P HA 0.014 nan 4.420 nan 0.000 0.267 307 P C -0.182 177.103 177.300 -0.024 0.000 1.201 307 P CA -0.132 62.984 63.100 0.026 0.000 0.775 307 P CB 0.326 32.059 31.700 0.054 0.000 0.854 308 Q N 0.471 120.242 119.800 -0.049 0.000 2.432 308 Q HA 0.367 4.708 4.340 0.001 0.000 0.264 308 Q C 0.023 175.774 176.000 -0.415 0.000 1.035 308 Q CA 0.303 56.002 55.803 -0.174 0.000 0.908 308 Q CB 0.326 28.994 28.738 -0.116 0.000 1.280 308 Q HN 0.492 nan 8.270 nan 0.000 0.455 309 A N 1.710 124.347 122.820 -0.305 0.000 2.320 309 A HA 0.507 4.828 4.320 0.001 0.000 0.334 309 A C -0.612 176.819 177.584 -0.255 0.000 1.147 309 A CA -0.491 51.388 52.037 -0.263 0.000 0.820 309 A CB 0.971 19.925 19.000 -0.078 0.000 1.218 309 A HN 0.712 nan 8.150 nan 0.000 0.482 310 E N 2.443 122.561 120.200 -0.137 0.000 2.185 310 E HA 0.403 4.754 4.350 0.001 0.000 0.261 310 E C -0.681 175.954 176.600 0.058 0.000 0.879 310 E CA -0.716 55.700 56.400 0.027 0.000 0.756 310 E CB 0.723 30.569 29.700 0.244 0.000 1.152 310 E HN 0.653 nan 8.360 nan 0.000 0.416 311 M N 3.989 123.621 119.600 0.053 0.000 2.252 311 M HA 0.246 4.726 4.480 0.001 0.000 0.333 311 M C -0.307 176.032 176.300 0.065 0.000 1.111 311 M CA 0.432 55.769 55.300 0.060 0.000 1.140 311 M CB 0.205 32.836 32.600 0.050 0.000 1.538 311 M HN 0.647 nan 8.290 nan 0.000 0.448 312 L N 0.000 121.262 121.223 0.064 0.000 2.949 312 L HA 0.000 4.340 4.340 0.001 0.000 0.249 312 L CA 0.000 54.873 54.840 0.054 0.000 0.813 312 L CB 0.000 42.092 42.059 0.055 0.000 0.961 312 L HN 0.000 nan 8.230 nan 0.000 0.502