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 1k0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSQ YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE 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 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 K N 1.030 121.459 120.400 0.048 0.000 2.468 2 K HA 0.870 5.190 4.320 0.000 0.000 0.252 2 K C -1.593 175.033 176.600 0.043 0.000 0.932 2 K CA -0.186 56.127 56.287 0.043 0.000 0.794 2 K CB 2.766 35.279 32.500 0.023 0.000 1.241 2 K HN 0.770 nan 8.250 nan 0.000 0.428 3 T N 0.957 115.539 114.554 0.046 0.000 2.718 3 T HA 0.177 4.527 4.350 0.000 0.000 0.306 3 T C -0.218 174.503 174.700 0.035 0.000 1.485 3 T CA -0.375 61.746 62.100 0.035 0.000 0.997 3 T CB 1.782 70.677 68.868 0.044 0.000 1.504 3 T HN 0.722 nan 8.240 nan 0.000 0.497 4 Q N -0.051 119.759 119.800 0.017 0.000 1.990 4 Q HA 0.282 4.623 4.340 0.000 0.000 0.195 4 Q C 0.107 176.176 176.000 0.116 0.000 0.977 4 Q CA 0.841 56.665 55.803 0.036 0.000 0.828 4 Q CB 0.189 28.855 28.738 -0.120 0.000 0.896 4 Q HN 0.426 nan 8.270 nan 0.000 0.447 5 V N 1.441 121.422 119.914 0.111 0.000 2.370 5 V HA 0.460 4.580 4.120 0.000 0.000 0.283 5 V C -0.468 175.685 176.094 0.099 0.000 1.023 5 V CA -0.708 61.685 62.300 0.154 0.000 0.857 5 V CB 1.018 32.943 31.823 0.169 0.000 0.985 5 V HN 0.270 nan 8.190 nan 0.000 0.443 6 A N 6.662 129.546 122.820 0.107 0.000 2.331 6 A HA 0.803 5.123 4.320 0.000 0.000 0.283 6 A C -0.406 177.209 177.584 0.052 0.000 1.142 6 A CA -0.287 51.794 52.037 0.072 0.000 0.812 6 A CB 0.209 19.261 19.000 0.086 0.000 1.074 6 A HN 0.793 nan 8.150 nan 0.000 0.497 7 I N 3.911 124.486 120.570 0.008 0.000 2.439 7 I HA 0.219 4.389 4.170 0.000 0.000 0.283 7 I C -0.806 175.281 176.117 -0.049 0.000 1.023 7 I CA -0.490 60.805 61.300 -0.009 0.000 1.100 7 I CB 1.549 39.540 38.000 -0.016 0.000 1.238 7 I HN 0.423 nan 8.210 nan 0.000 0.445 8 I N 5.555 126.104 120.570 -0.036 0.000 2.301 8 I HA 0.518 4.688 4.170 0.000 0.000 0.292 8 I C 0.726 176.806 176.117 -0.061 0.000 1.046 8 I CA -0.031 61.230 61.300 -0.064 0.000 1.282 8 I CB 0.098 38.072 38.000 -0.043 0.000 1.409 8 I HN 0.827 nan 8.210 nan 0.000 0.484 9 G N 4.706 113.449 108.800 -0.095 0.000 3.239 9 G HA2 0.197 4.157 3.960 0.000 0.000 0.666 9 G HA3 0.197 4.157 3.960 0.000 0.000 0.666 9 G C -0.408 174.443 174.900 -0.081 0.000 1.313 9 G CA -0.378 44.678 45.100 -0.074 0.000 1.001 9 G HN 0.871 nan 8.290 nan 0.000 0.573 10 A N 1.427 124.196 122.820 -0.085 0.000 2.965 10 A HA 0.793 5.113 4.320 0.000 0.000 0.304 10 A C 1.247 178.842 177.584 0.017 0.000 1.214 10 A CA 1.028 53.027 52.037 -0.064 0.000 0.977 10 A CB -0.151 18.761 19.000 -0.147 0.000 1.127 10 A HN 2.004 nan 8.150 nan 0.000 0.572 11 G N -0.283 108.525 108.800 0.013 0.000 2.583 11 G HA2 0.488 4.448 3.960 0.000 0.000 0.280 11 G HA3 0.488 4.448 3.960 0.000 0.000 0.280 11 G C -1.490 173.424 174.900 0.024 0.000 1.376 11 G CA -1.248 43.870 45.100 0.030 0.000 1.043 11 G HN 0.076 nan 8.290 nan 0.000 0.538 12 P HA -0.084 nan 4.420 nan 0.000 0.216 12 P C 2.159 179.474 177.300 0.025 0.000 1.153 12 P CA 1.699 64.813 63.100 0.025 0.000 0.858 12 P CB 0.147 31.863 31.700 0.026 0.000 0.789 13 S N -0.418 115.297 115.700 0.025 0.000 2.343 13 S HA -0.115 4.355 4.470 0.000 0.000 0.219 13 S C 2.250 176.861 174.600 0.018 0.000 1.033 13 S CA 1.715 59.931 58.200 0.028 0.000 1.014 13 S CB -1.618 61.599 63.200 0.029 0.000 0.915 13 S HN 0.276 nan 8.310 nan 0.000 0.435 14 G N 1.703 110.507 108.800 0.006 0.000 2.459 14 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 14 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 14 G C 1.387 176.280 174.900 -0.011 0.000 1.183 14 G CA 0.860 45.955 45.100 -0.009 0.000 0.776 14 G HN 0.413 nan 8.290 nan 0.000 0.552 15 L N -0.424 120.796 121.223 -0.006 0.000 2.012 15 L HA -0.077 4.263 4.340 0.000 0.000 0.210 15 L C 2.723 179.589 176.870 -0.006 0.000 1.073 15 L CA 0.674 55.511 54.840 -0.004 0.000 0.748 15 L CB -0.442 41.625 42.059 0.013 0.000 0.891 15 L HN 0.226 nan 8.230 nan 0.000 0.431 16 L N -0.445 120.778 121.223 -0.000 0.000 2.056 16 L HA -0.191 4.149 4.340 0.000 0.000 0.207 16 L C 2.283 179.131 176.870 -0.037 0.000 1.078 16 L CA 1.572 56.405 54.840 -0.011 0.000 0.749 16 L CB -0.541 41.522 42.059 0.008 0.000 0.901 16 L HN 0.130 nan 8.230 nan 0.000 0.433 17 L N -0.279 120.935 121.223 -0.016 0.000 2.017 17 L HA 0.002 4.342 4.340 0.000 0.000 0.208 17 L C 2.336 179.197 176.870 -0.015 0.000 1.073 17 L CA 2.128 56.961 54.840 -0.013 0.000 0.745 17 L CB -1.462 40.608 42.059 0.017 0.000 0.894 17 L HN 0.290 nan 8.230 nan 0.000 0.432 18 G N -1.481 107.314 108.800 -0.007 0.000 2.440 18 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 18 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 18 G C 1.514 176.422 174.900 0.014 0.000 1.154 18 G CA 0.879 45.980 45.100 0.002 0.000 0.767 18 G HN 0.433 nan 8.290 nan 0.000 0.552 19 Q N 0.027 119.822 119.800 -0.009 0.000 2.046 19 Q HA 0.126 4.466 4.340 0.000 0.000 0.200 19 Q C 2.690 178.688 176.000 -0.002 0.000 0.975 19 Q CA 0.860 56.670 55.803 0.012 0.000 0.836 19 Q CB -0.493 28.239 28.738 -0.010 0.000 0.896 19 Q HN 0.511 nan 8.270 nan 0.000 0.428 20 L N -0.399 120.747 121.223 -0.128 0.000 2.012 20 L HA -0.225 4.115 4.340 0.000 0.000 0.210 20 L C 2.266 179.026 176.870 -0.184 0.000 1.073 20 L CA 1.095 55.733 54.840 -0.336 0.000 0.748 20 L CB -0.529 41.071 42.059 -0.765 0.000 0.891 20 L HN 0.271 nan 8.230 nan 0.000 0.431 21 L N -1.184 120.024 121.223 -0.026 0.000 2.046 21 L HA -0.264 4.076 4.340 0.000 0.000 0.208 21 L C 2.662 179.588 176.870 0.093 0.000 1.077 21 L CA 1.187 56.097 54.840 0.117 0.000 0.747 21 L CB -0.683 41.442 42.059 0.111 0.000 0.896 21 L HN 0.312 nan 8.230 nan 0.000 0.432 22 H N 0.789 119.855 119.070 -0.007 0.000 2.319 22 H HA -0.187 4.370 4.556 0.000 0.000 0.299 22 H C 2.157 177.485 175.328 0.001 0.000 1.092 22 H CA 1.826 57.869 56.048 -0.008 0.000 1.302 22 H CB 0.113 29.866 29.762 -0.014 0.000 1.373 22 H HN 0.114 nan 8.280 nan 0.000 0.497 23 K N -0.447 119.929 120.400 -0.040 0.000 2.211 23 K HA 0.031 4.351 4.320 0.000 0.000 0.203 23 K C 2.178 178.754 176.600 -0.040 0.000 1.050 23 K CA 0.699 56.938 56.287 -0.080 0.000 0.945 23 K CB 0.113 32.609 32.500 -0.007 0.000 0.732 23 K HN 0.368 nan 8.250 nan 0.000 0.451 24 A N 0.450 123.291 122.820 0.034 0.000 2.067 24 A HA 0.110 4.430 4.320 0.000 0.000 0.217 24 A C 1.568 179.154 177.584 0.002 0.000 1.156 24 A CA 1.238 53.327 52.037 0.087 0.000 0.683 24 A CB -0.194 18.953 19.000 0.245 0.000 0.808 24 A HN 0.412 nan 8.150 nan 0.000 0.455 25 G N -1.453 107.312 108.800 -0.059 0.000 2.179 25 G HA2 -0.163 3.797 3.960 0.000 0.000 0.220 25 G HA3 -0.163 3.797 3.960 0.000 0.000 0.220 25 G C 0.068 174.909 174.900 -0.099 0.000 0.990 25 G CA 0.014 45.057 45.100 -0.094 0.000 0.646 25 G HN 0.406 nan 8.290 nan 0.000 0.517 26 I N 2.437 122.957 120.570 -0.084 0.000 2.352 26 I HA 0.225 4.395 4.170 0.000 0.000 0.290 26 I C -0.178 175.881 176.117 -0.096 0.000 1.036 26 I CA -0.793 60.407 61.300 -0.166 0.000 1.336 26 I CB 0.700 38.600 38.000 -0.166 0.000 1.407 26 I HN 0.005 nan 8.210 nan 0.000 0.497 27 D N 6.444 126.773 120.400 -0.119 0.000 2.455 27 D HA 0.091 4.731 4.640 0.000 0.000 0.241 27 D C -0.376 175.918 176.300 -0.009 0.000 1.138 27 D CA 0.526 54.503 54.000 -0.038 0.000 0.877 27 D CB 0.636 41.410 40.800 -0.044 0.000 1.187 27 D HN 0.665 nan 8.370 nan 0.000 0.451 28 N N -1.059 117.660 118.700 0.031 0.000 2.331 28 N HA 0.552 5.292 4.740 0.000 0.000 0.280 28 N C -1.775 173.748 175.510 0.021 0.000 1.155 28 N CA -0.932 52.138 53.050 0.033 0.000 0.822 28 N CB 1.526 40.038 38.487 0.042 0.000 1.619 28 N HN 0.049 nan 8.380 nan 0.000 0.476 29 V N 1.346 121.267 119.914 0.012 0.000 2.588 29 V HA 0.498 4.618 4.120 0.000 0.000 0.304 29 V C -0.493 175.571 176.094 -0.051 0.000 1.042 29 V CA -0.635 61.656 62.300 -0.014 0.000 0.877 29 V CB 1.543 33.370 31.823 0.006 0.000 0.996 29 V HN 0.698 nan 8.190 nan 0.000 0.425 30 I N 5.251 125.761 120.570 -0.100 0.000 2.354 30 I HA 0.457 4.627 4.170 0.000 0.000 0.292 30 I C -0.769 175.196 176.117 -0.253 0.000 0.989 30 I CA -0.446 60.762 61.300 -0.153 0.000 1.188 30 I CB 1.576 39.483 38.000 -0.156 0.000 1.342 30 I HN 0.340 nan 8.210 nan 0.000 0.457 31 L N 6.090 127.149 121.223 -0.273 0.000 2.305 31 L HA 0.493 4.834 4.340 0.000 0.000 0.284 31 L C -0.456 176.211 176.870 -0.338 0.000 1.013 31 L CA -0.535 54.071 54.840 -0.390 0.000 0.819 31 L CB 1.540 43.332 42.059 -0.445 0.000 1.227 31 L HN 0.495 nan 8.230 nan 0.000 0.417 32 E N 2.608 122.565 120.200 -0.405 0.000 2.187 32 E HA 0.268 4.618 4.350 0.000 0.000 0.268 32 E C 0.480 176.967 176.600 -0.189 0.000 0.896 32 E CA -0.599 55.616 56.400 -0.309 0.000 0.766 32 E CB 1.737 31.148 29.700 -0.482 0.000 1.142 32 E HN 0.448 nan 8.360 nan 0.000 0.408 33 R N 2.851 123.281 120.500 -0.116 0.000 2.092 33 R HA -0.027 4.313 4.340 0.000 0.000 0.231 33 R C 0.395 176.661 176.300 -0.056 0.000 1.119 33 R CA 1.023 57.074 56.100 -0.082 0.000 0.970 33 R CB 0.178 30.428 30.300 -0.083 0.000 0.864 33 R HN 0.540 nan 8.270 nan 0.000 0.440 34 Q N 0.419 120.198 119.800 -0.035 0.000 2.177 34 Q HA 0.130 4.470 4.340 0.000 0.000 0.183 34 Q C 0.010 176.112 176.000 0.170 0.000 1.040 34 Q CA 0.191 55.974 55.803 -0.034 0.000 1.089 34 Q CB 0.773 29.452 28.738 -0.098 0.000 1.130 34 Q HN 0.277 nan 8.270 nan 0.000 0.575 35 T N -3.253 111.386 114.554 0.142 0.000 2.934 35 T HA 0.322 4.672 4.350 0.000 0.000 0.283 35 T C -2.028 172.662 174.700 -0.017 0.000 1.005 35 T CA -1.896 60.257 62.100 0.087 0.000 1.041 35 T CB 1.184 70.079 68.868 0.044 0.000 1.042 35 T HN 0.106 nan 8.240 nan 0.000 0.505 36 P HA -0.102 nan 4.420 nan 0.000 0.215 36 P C 0.970 178.191 177.300 -0.132 0.000 1.157 36 P CA 1.097 63.909 63.100 -0.480 0.000 0.874 36 P CB 0.016 31.333 31.700 -0.639 0.000 0.790 37 D N -2.100 118.247 120.400 -0.088 0.000 2.097 37 D HA -0.191 4.449 4.640 0.000 0.000 0.195 37 D C 1.898 178.201 176.300 0.005 0.000 0.989 37 D CA 1.151 55.129 54.000 -0.036 0.000 0.827 37 D CB -1.094 39.690 40.800 -0.027 0.000 0.966 37 D HN 0.178 nan 8.370 nan 0.000 0.456 38 Y N 1.605 121.884 120.300 -0.036 0.000 2.070 38 Y HA -0.265 4.285 4.550 0.000 0.000 0.280 38 Y C 2.322 178.222 175.900 -0.001 0.000 1.148 38 Y CA 1.273 59.367 58.100 -0.011 0.000 1.125 38 Y CB -0.582 37.880 38.460 0.004 0.000 0.975 38 Y HN -0.206 nan 8.280 nan 0.000 0.492 39 V N 0.046 120.126 119.914 0.276 0.000 2.219 39 V HA -0.346 3.774 4.120 0.000 0.000 0.248 39 V C 2.355 178.475 176.094 0.043 0.000 1.053 39 V CA 2.107 64.521 62.300 0.190 0.000 1.009 39 V CB -1.036 30.908 31.823 0.201 0.000 0.636 39 V HN 0.425 nan 8.190 nan 0.000 0.445 40 L N 1.052 122.284 121.223 0.014 0.000 2.349 40 L HA -0.049 4.291 4.340 0.000 0.000 0.220 40 L C 2.173 179.001 176.870 -0.070 0.000 1.130 40 L CA 1.952 56.776 54.840 -0.028 0.000 0.791 40 L CB -1.266 40.774 42.059 -0.033 0.000 0.918 40 L HN 0.353 nan 8.230 nan 0.000 0.444 41 G N -1.226 107.504 108.800 -0.116 0.000 2.650 41 G HA2 -0.093 3.867 3.960 0.000 0.000 0.214 41 G HA3 -0.093 3.867 3.960 0.000 0.000 0.214 41 G C 0.843 175.630 174.900 -0.188 0.000 1.136 41 G CA -0.318 44.678 45.100 -0.173 0.000 0.789 41 G HN 0.272 nan 8.290 nan 0.000 0.536 42 R N 0.610 121.013 120.500 -0.161 0.000 2.248 42 R HA 0.327 4.667 4.340 0.000 0.000 0.328 42 R C -0.517 175.738 176.300 -0.075 0.000 1.067 42 R CA -0.509 55.520 56.100 -0.119 0.000 0.924 42 R CB 0.949 31.207 30.300 -0.070 0.000 1.013 42 R HN 0.277 nan 8.270 nan 0.000 0.454 43 I N 0.798 121.328 120.570 -0.067 0.000 2.385 43 I HA 0.450 4.620 4.170 0.000 0.000 0.294 43 I C -0.160 175.942 176.117 -0.025 0.000 0.988 43 I CA -0.444 60.826 61.300 -0.051 0.000 1.265 43 I CB 1.226 39.193 38.000 -0.055 0.000 1.388 43 I HN 0.563 nan 8.210 nan 0.000 0.480 44 R N 4.165 124.652 120.500 -0.023 0.000 2.647 44 R HA 0.765 5.105 4.340 0.000 0.000 0.260 44 R C -0.988 175.312 176.300 -0.000 0.000 1.154 44 R CA -0.686 55.420 56.100 0.010 0.000 1.029 44 R CB 0.492 30.804 30.300 0.020 0.000 1.262 44 R HN 0.857 nan 8.270 nan 0.000 0.437 45 A N 1.815 124.656 122.820 0.034 0.000 2.251 45 A HA 0.777 5.097 4.320 0.000 0.000 0.277 45 A C 0.470 178.075 177.584 0.034 0.000 1.313 45 A CA 0.370 52.423 52.037 0.026 0.000 0.813 45 A CB -0.110 18.928 19.000 0.065 0.000 1.210 45 A HN 1.111 nan 8.150 nan 0.000 0.509 46 G N -3.147 105.678 108.800 0.042 0.000 2.633 46 G HA2 0.532 4.492 3.960 0.000 0.000 0.299 46 G HA3 0.532 4.492 3.960 0.000 0.000 0.299 46 G C -1.777 173.155 174.900 0.053 0.000 1.501 46 G CA -0.279 44.849 45.100 0.048 0.000 0.887 46 G HN 1.094 nan 8.290 nan 0.000 0.561 47 V N 2.730 122.680 119.914 0.059 0.000 2.376 47 V HA 0.523 4.643 4.120 0.000 0.000 0.287 47 V C 0.100 176.211 176.094 0.027 0.000 1.015 47 V CA -0.598 61.727 62.300 0.043 0.000 0.834 47 V CB 1.142 33.014 31.823 0.081 0.000 1.001 47 V HN 0.634 nan 8.190 nan 0.000 0.428 48 L N 4.085 125.327 121.223 0.032 0.000 2.309 48 L HA 0.590 4.930 4.340 0.000 0.000 0.282 48 L C 0.425 177.307 176.870 0.020 0.000 1.036 48 L CA -0.606 54.256 54.840 0.038 0.000 0.806 48 L CB 1.608 43.707 42.059 0.068 0.000 1.220 48 L HN 0.570 nan 8.230 nan 0.000 0.429 49 E N 0.971 121.181 120.200 0.016 0.000 2.374 49 E HA -0.004 4.346 4.350 0.000 0.000 0.260 49 E C 0.258 176.859 176.600 0.001 0.000 1.101 49 E CA -0.351 56.051 56.400 0.004 0.000 0.907 49 E CB 1.057 30.766 29.700 0.016 0.000 1.014 49 E HN 0.442 nan 8.360 nan 0.000 0.427 50 Q N 1.659 121.446 119.800 -0.021 0.000 2.112 50 Q HA -0.175 4.165 4.340 0.000 0.000 0.206 50 Q C 1.905 177.849 176.000 -0.093 0.000 0.987 50 Q CA 2.354 58.130 55.803 -0.046 0.000 0.858 50 Q CB -0.668 28.036 28.738 -0.057 0.000 0.905 50 Q HN 0.810 nan 8.270 nan 0.000 0.420 51 G N 0.308 109.008 108.800 -0.167 0.000 2.476 51 G HA2 -0.342 3.618 3.960 0.000 0.000 0.218 51 G HA3 -0.342 3.618 3.960 0.000 0.000 0.218 51 G C 1.397 176.265 174.900 -0.053 0.000 1.164 51 G CA 1.290 46.181 45.100 -0.350 0.000 0.768 51 G HN 0.477 nan 8.290 nan 0.000 0.560 52 M N 0.511 120.153 119.600 0.070 0.000 2.086 52 M HA -0.002 4.479 4.480 0.000 0.000 0.261 52 M C 2.461 178.796 176.300 0.059 0.000 1.067 52 M CA 1.424 56.788 55.300 0.105 0.000 1.116 52 M CB -0.415 32.243 32.600 0.096 0.000 1.348 52 M HN 0.009 nan 8.290 nan 0.000 0.407 53 V N 0.830 120.761 119.914 0.028 0.000 2.343 53 V HA -0.278 3.842 4.120 0.000 0.000 0.247 53 V C 1.969 178.063 176.094 -0.000 0.000 1.051 53 V CA 2.155 64.464 62.300 0.015 0.000 1.036 53 V CB -1.134 30.689 31.823 0.001 0.000 0.654 53 V HN 0.460 nan 8.190 nan 0.000 0.451 54 D N -0.228 120.158 120.400 -0.023 0.000 2.144 54 D HA -0.125 4.515 4.640 0.000 0.000 0.200 54 D C 1.957 178.259 176.300 0.002 0.000 0.978 54 D CA 0.929 54.913 54.000 -0.027 0.000 0.833 54 D CB -0.199 40.559 40.800 -0.069 0.000 0.961 54 D HN 0.313 nan 8.370 nan 0.000 0.470 55 L N 0.547 121.787 121.223 0.028 0.000 2.141 55 L HA -0.059 4.281 4.340 0.000 0.000 0.209 55 L C 2.170 179.054 176.870 0.025 0.000 1.094 55 L CA 1.107 55.980 54.840 0.055 0.000 0.763 55 L CB -0.334 41.796 42.059 0.119 0.000 0.908 55 L HN 0.001 nan 8.230 nan 0.000 0.437 56 L N -1.488 119.752 121.223 0.029 0.000 2.109 56 L HA -0.145 4.195 4.340 0.000 0.000 0.207 56 L C 2.677 179.553 176.870 0.010 0.000 1.086 56 L CA 0.836 55.690 54.840 0.024 0.000 0.760 56 L CB -0.376 41.710 42.059 0.044 0.000 0.910 56 L HN 0.177 nan 8.230 nan 0.000 0.437 57 R N 0.098 120.601 120.500 0.004 0.000 2.070 57 R HA -0.232 4.108 4.340 0.000 0.000 0.233 57 R C 2.241 178.541 176.300 0.001 0.000 1.137 57 R CA 1.871 57.971 56.100 -0.001 0.000 0.945 57 R CB -0.333 29.964 30.300 -0.005 0.000 0.845 57 R HN 0.348 nan 8.270 nan 0.000 0.430 58 E N 0.509 120.711 120.200 0.002 0.000 2.160 58 E HA -0.195 4.155 4.350 0.000 0.000 0.195 58 E C 1.583 178.170 176.600 -0.021 0.000 0.991 58 E CA 1.271 57.672 56.400 0.002 0.000 0.810 58 E CB -0.030 29.680 29.700 0.017 0.000 0.742 58 E HN 0.402 nan 8.360 nan 0.000 0.466 59 A N 0.162 122.963 122.820 -0.033 0.000 2.168 59 A HA 0.161 4.481 4.320 0.000 0.000 0.215 59 A C 1.757 179.336 177.584 -0.008 0.000 1.152 59 A CA 0.982 52.993 52.037 -0.044 0.000 0.716 59 A CB -0.581 18.394 19.000 -0.042 0.000 0.794 59 A HN 0.524 nan 8.150 nan 0.000 0.465 60 G N -1.867 106.933 108.800 0.001 0.000 2.160 60 G HA2 -0.168 3.792 3.960 0.000 0.000 0.244 60 G HA3 -0.168 3.792 3.960 0.000 0.000 0.244 60 G C 0.211 175.119 174.900 0.014 0.000 1.022 60 G CA 0.254 45.360 45.100 0.010 0.000 0.741 60 G HN 0.982 nan 8.290 nan 0.000 0.508 61 V N 0.987 120.910 119.914 0.015 0.000 2.727 61 V HA 0.258 4.378 4.120 0.000 0.000 0.336 61 V C 0.802 176.911 176.094 0.025 0.000 1.228 61 V CA 0.308 62.623 62.300 0.025 0.000 1.270 61 V CB 0.710 32.554 31.823 0.035 0.000 1.486 61 V HN 0.549 nan 8.190 nan 0.000 0.638 62 D N -0.268 120.134 120.400 0.003 0.000 2.433 62 D HA -0.000 4.640 4.640 0.000 0.000 0.211 62 D C 1.614 177.884 176.300 -0.050 0.000 1.114 62 D CA -0.382 53.603 54.000 -0.024 0.000 0.837 62 D CB 0.426 41.210 40.800 -0.026 0.000 0.984 62 D HN 0.343 nan 8.370 nan 0.000 0.505 63 R N 1.403 121.887 120.500 -0.027 0.000 2.103 63 R HA -0.150 4.190 4.340 0.000 0.000 0.234 63 R C 2.362 178.626 176.300 -0.060 0.000 1.132 63 R CA 1.601 57.682 56.100 -0.033 0.000 0.925 63 R CB -0.090 30.204 30.300 -0.010 0.000 0.842 63 R HN 0.042 nan 8.270 nan 0.000 0.430 64 R N 0.104 120.577 120.500 -0.046 0.000 2.075 64 R HA -0.115 4.226 4.340 0.000 0.000 0.232 64 R C 2.487 178.625 176.300 -0.269 0.000 1.126 64 R CA 1.814 57.876 56.100 -0.063 0.000 0.963 64 R CB -0.253 30.082 30.300 0.058 0.000 0.858 64 R HN 0.368 nan 8.270 nan 0.000 0.435 65 M N -0.201 119.124 119.600 -0.459 0.000 2.202 65 M HA -0.138 4.342 4.480 0.000 0.000 0.262 65 M C 1.870 177.868 176.300 -0.504 0.000 1.063 65 M CA 2.021 56.733 55.300 -0.981 0.000 1.097 65 M CB -0.049 32.151 32.600 -0.668 0.000 1.382 65 M HN 0.269 nan 8.290 nan 0.000 0.413 66 A N 0.191 122.852 122.820 -0.265 0.000 2.014 66 A HA -0.143 4.178 4.320 0.000 0.000 0.218 66 A C 2.188 179.695 177.584 -0.128 0.000 1.163 66 A CA 1.471 53.414 52.037 -0.157 0.000 0.652 66 A CB -0.565 18.377 19.000 -0.097 0.000 0.808 66 A HN 0.652 nan 8.150 nan 0.000 0.449 67 R N -1.004 119.416 120.500 -0.133 0.000 2.156 67 R HA -0.023 4.317 4.340 0.000 0.000 0.207 67 R C 0.366 176.621 176.300 -0.076 0.000 1.040 67 R CA 1.289 57.340 56.100 -0.082 0.000 1.013 67 R CB 0.135 30.403 30.300 -0.053 0.000 0.931 67 R HN 0.348 nan 8.270 nan 0.000 0.465 68 D N -0.603 119.722 120.400 -0.125 0.000 2.423 68 D HA 0.118 4.758 4.640 0.000 0.000 0.212 68 D C 0.522 176.795 176.300 -0.045 0.000 1.060 68 D CA 0.353 54.325 54.000 -0.047 0.000 0.872 68 D CB 0.324 41.161 40.800 0.063 0.000 1.012 68 D HN 0.251 nan 8.370 nan 0.000 0.503 69 G N 0.603 109.286 108.800 -0.196 0.000 2.594 69 G HA2 0.386 4.346 3.960 0.000 0.000 0.243 69 G HA3 0.386 4.346 3.960 0.000 0.000 0.243 69 G C -0.593 174.300 174.900 -0.012 0.000 1.229 69 G CA -0.189 44.852 45.100 -0.098 0.000 0.843 69 G HN -0.028 nan 8.290 nan 0.000 0.578 70 L N 0.974 122.221 121.223 0.041 0.000 2.319 70 L HA 0.317 4.657 4.340 0.000 0.000 0.281 70 L C 0.108 177.050 176.870 0.121 0.000 1.005 70 L CA -0.734 54.161 54.840 0.092 0.000 0.828 70 L CB 1.791 43.951 42.059 0.168 0.000 1.227 70 L HN 0.225 nan 8.230 nan 0.000 0.415 71 V N 3.368 123.360 119.914 0.129 0.000 2.389 71 V HA 0.240 4.360 4.120 0.000 0.000 0.264 71 V C 0.211 176.464 176.094 0.266 0.000 1.049 71 V CA -0.500 61.882 62.300 0.137 0.000 0.932 71 V CB -0.116 31.750 31.823 0.071 0.000 1.011 71 V HN 0.597 nan 8.190 nan 0.000 0.475 72 H N 3.721 122.833 119.070 0.071 0.000 2.517 72 H HA 0.275 4.831 4.556 0.000 0.000 0.317 72 H C 0.330 175.712 175.328 0.090 0.000 1.080 72 H CA -0.478 55.621 56.048 0.087 0.000 1.301 72 H CB 1.891 31.729 29.762 0.127 0.000 1.425 72 H HN 0.680 nan 8.280 nan 0.000 0.471 73 E N 2.330 122.628 120.200 0.162 0.000 2.474 73 E HA 0.126 4.476 4.350 0.000 0.000 0.194 73 E C 0.699 177.362 176.600 0.106 0.000 1.041 73 E CA -0.207 56.260 56.400 0.113 0.000 0.874 73 E CB 0.801 30.541 29.700 0.067 0.000 0.914 73 E HN 0.708 nan 8.360 nan 0.000 0.498 74 G N 0.045 108.917 108.800 0.120 0.000 2.660 74 G HA2 0.479 4.439 3.960 0.000 0.000 0.290 74 G HA3 0.479 4.439 3.960 0.000 0.000 0.290 74 G C -1.881 173.077 174.900 0.097 0.000 1.432 74 G CA -0.458 44.693 45.100 0.086 0.000 0.807 74 G HN -0.004 nan 8.290 nan 0.000 0.485 75 V N -0.587 119.347 119.914 0.033 0.000 3.007 75 V HA 0.764 4.884 4.120 0.000 0.000 0.311 75 V C -1.101 175.020 176.094 0.045 0.000 1.120 75 V CA -0.741 61.574 62.300 0.025 0.000 0.980 75 V CB 2.205 33.892 31.823 -0.227 0.000 1.033 75 V HN 0.864 nan 8.190 nan 0.000 0.429 76 E N 4.413 124.680 120.200 0.110 0.000 2.227 76 E HA 0.655 5.005 4.350 0.000 0.000 0.268 76 E C -1.331 175.387 176.600 0.196 0.000 0.907 76 E CA -0.655 55.818 56.400 0.122 0.000 0.786 76 E CB 2.637 32.392 29.700 0.093 0.000 1.191 76 E HN 0.581 nan 8.360 nan 0.000 0.411 77 I N 1.599 122.278 120.570 0.182 0.000 2.498 77 I HA 0.545 4.715 4.170 0.000 0.000 0.290 77 I C -0.690 175.581 176.117 0.256 0.000 1.032 77 I CA -0.791 60.642 61.300 0.222 0.000 1.073 77 I CB 1.936 40.037 38.000 0.168 0.000 1.251 77 I HN 0.470 nan 8.210 nan 0.000 0.426 78 A N 6.656 129.626 122.820 0.250 0.000 2.350 78 A HA 0.992 5.312 4.320 0.000 0.000 0.324 78 A C -1.015 176.785 177.584 0.360 0.000 1.118 78 A CA -0.437 51.740 52.037 0.233 0.000 0.783 78 A CB 1.195 20.256 19.000 0.102 0.000 1.236 78 A HN 0.734 nan 8.150 nan 0.000 0.457 79 F N -1.466 118.497 119.950 0.022 0.000 2.704 79 F HA 0.555 5.082 4.527 0.000 0.000 0.312 79 F C 0.213 176.010 175.800 -0.005 0.000 1.108 79 F CA -0.137 57.867 58.000 0.007 0.000 1.005 79 F CB 0.946 39.951 39.000 0.007 0.000 1.277 79 F HN 2.063 nan 8.300 nan 0.000 0.445 80 A N 1.883 124.614 122.820 -0.149 0.000 2.791 80 A HA 0.254 4.574 4.320 0.000 0.000 0.292 80 A C 2.042 179.480 177.584 -0.244 0.000 1.487 80 A CA 1.683 53.582 52.037 -0.230 0.000 0.760 80 A CB -2.278 16.532 19.000 -0.318 0.000 1.031 80 A HN 3.167 nan 8.150 nan 0.000 0.503 81 G N -1.894 106.816 108.800 -0.151 0.000 2.302 81 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 81 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 81 G C 0.287 175.106 174.900 -0.136 0.000 0.995 81 G CA 1.755 46.789 45.100 -0.110 0.000 0.622 81 G HN 2.284 nan 8.290 nan 0.000 0.538 82 Q N -0.201 119.454 119.800 -0.243 0.000 2.212 82 Q HA 0.765 5.105 4.340 0.000 0.000 0.238 82 Q C -0.216 175.705 176.000 -0.132 0.000 0.955 82 Q CA -0.907 54.773 55.803 -0.204 0.000 0.906 82 Q CB 1.168 29.743 28.738 -0.272 0.000 1.215 82 Q HN 0.454 nan 8.270 nan 0.000 0.478 83 R N 0.836 121.306 120.500 -0.051 0.000 2.534 83 R HA 0.522 4.862 4.340 0.000 0.000 0.301 83 R C -0.833 175.499 176.300 0.054 0.000 0.961 83 R CA -0.914 55.200 56.100 0.024 0.000 0.871 83 R CB 1.588 31.898 30.300 0.016 0.000 1.170 83 R HN 0.456 nan 8.270 nan 0.000 0.446 84 R N 2.485 123.058 120.500 0.123 0.000 2.480 84 R HA 0.345 4.685 4.340 0.000 0.000 0.306 84 R C -0.500 175.863 176.300 0.105 0.000 0.958 84 R CA -0.865 55.312 56.100 0.128 0.000 0.861 84 R CB 2.050 32.480 30.300 0.217 0.000 1.171 84 R HN 0.526 nan 8.270 nan 0.000 0.445 85 R N 3.102 123.645 120.500 0.072 0.000 2.312 85 R HA 0.432 4.772 4.340 0.000 0.000 0.311 85 R C -0.416 175.915 176.300 0.051 0.000 1.004 85 R CA -0.475 55.659 56.100 0.057 0.000 0.902 85 R CB 0.744 31.069 30.300 0.041 0.000 1.073 85 R HN 0.562 nan 8.270 nan 0.000 0.457 86 I N 3.930 124.524 120.570 0.041 0.000 2.307 86 I HA 0.064 4.234 4.170 0.000 0.000 0.287 86 I C -0.205 175.928 176.117 0.027 0.000 1.054 86 I CA -0.435 60.883 61.300 0.031 0.000 1.218 86 I CB 1.301 39.310 38.000 0.015 0.000 1.398 86 I HN 0.497 nan 8.210 nan 0.000 0.475 87 D N 7.083 127.501 120.400 0.030 0.000 2.482 87 D HA 0.036 4.676 4.640 0.000 0.000 0.244 87 D C 1.242 177.565 176.300 0.038 0.000 1.242 87 D CA 0.361 54.380 54.000 0.033 0.000 1.097 87 D CB 0.522 41.338 40.800 0.027 0.000 1.109 87 D HN 0.470 nan 8.370 nan 0.000 0.510 88 L N 2.533 123.787 121.223 0.052 0.000 2.013 88 L HA -0.223 4.117 4.340 0.000 0.000 0.212 88 L C 2.497 179.402 176.870 0.059 0.000 1.073 88 L CA 1.222 56.105 54.840 0.070 0.000 0.753 88 L CB -0.359 41.773 42.059 0.122 0.000 0.890 88 L HN 0.323 nan 8.230 nan 0.000 0.432 89 K N 0.088 120.522 120.400 0.057 0.000 1.991 89 K HA -0.241 4.079 4.320 0.000 0.000 0.212 89 K C 2.460 179.078 176.600 0.029 0.000 1.049 89 K CA 1.578 57.892 56.287 0.044 0.000 0.932 89 K CB -0.106 32.419 32.500 0.042 0.000 0.717 89 K HN 0.097 nan 8.250 nan 0.000 0.441 90 R N 0.690 121.205 120.500 0.026 0.000 2.061 90 R HA -0.067 4.274 4.340 0.000 0.000 0.230 90 R C 2.293 178.601 176.300 0.014 0.000 1.140 90 R CA 1.445 57.556 56.100 0.018 0.000 0.940 90 R CB -0.455 29.855 30.300 0.017 0.000 0.839 90 R HN 0.269 nan 8.270 nan 0.000 0.429 91 L N 1.053 122.285 121.223 0.016 0.000 2.651 91 L HA -0.108 4.232 4.340 0.000 0.000 0.236 91 L C 1.426 178.299 176.870 0.005 0.000 1.173 91 L CA 1.156 56.002 54.840 0.010 0.000 0.843 91 L CB -0.127 41.939 42.059 0.012 0.000 0.964 91 L HN 0.320 nan 8.230 nan 0.000 0.454 92 S N -3.292 112.413 115.700 0.009 0.000 2.787 92 S HA 0.442 4.912 4.470 0.000 0.000 0.255 92 S C 1.033 175.634 174.600 0.001 0.000 1.051 92 S CA 0.162 58.363 58.200 0.002 0.000 1.124 92 S CB 1.315 64.519 63.200 0.006 0.000 1.104 92 S HN 0.418 nan 8.310 nan 0.000 0.623 93 G N 1.332 110.135 108.800 0.004 0.000 2.850 93 G HA2 0.056 4.016 3.960 0.000 0.000 0.207 93 G HA3 0.056 4.016 3.960 0.000 0.000 0.207 93 G C 0.799 175.703 174.900 0.005 0.000 1.302 93 G CA 0.080 45.181 45.100 0.002 0.000 0.832 93 G HN 1.730 nan 8.290 nan 0.000 0.543 94 G N 0.004 108.808 108.800 0.007 0.000 4.589 94 G HA2 0.258 4.218 3.960 0.000 0.000 0.218 94 G HA3 0.258 4.218 3.960 0.000 0.000 0.218 94 G C 0.136 175.044 174.900 0.013 0.000 0.678 94 G CA 0.670 45.776 45.100 0.011 0.000 0.859 94 G HN 0.588 nan 8.290 nan 0.000 0.650 95 K N 1.511 121.918 120.400 0.011 0.000 2.319 95 K HA 0.520 4.840 4.320 0.000 0.000 0.265 95 K C 0.537 177.160 176.600 0.038 0.000 1.000 95 K CA 0.894 57.187 56.287 0.011 0.000 0.943 95 K CB 0.823 33.322 32.500 -0.001 0.000 0.950 95 K HN 0.358 nan 8.250 nan 0.000 0.485 96 T N -2.624 111.957 114.554 0.045 0.000 2.696 96 T HA 0.611 4.961 4.350 0.000 0.000 0.291 96 T C -0.553 174.198 174.700 0.085 0.000 1.095 96 T CA -0.979 61.170 62.100 0.081 0.000 1.026 96 T CB 1.118 70.032 68.868 0.076 0.000 1.390 96 T HN 0.308 nan 8.240 nan 0.000 0.513 97 V N -1.596 118.391 119.914 0.121 0.000 2.823 97 V HA 0.861 4.981 4.120 0.000 0.000 0.312 97 V C -0.560 175.568 176.094 0.056 0.000 1.072 97 V CA -0.737 61.619 62.300 0.094 0.000 0.937 97 V CB 1.540 33.456 31.823 0.154 0.000 1.013 97 V HN 1.094 nan 8.190 nan 0.000 0.430 98 T N 2.781 117.347 114.554 0.021 0.000 2.792 98 T HA 0.558 4.908 4.350 0.000 0.000 0.280 98 T C -0.402 174.290 174.700 -0.012 0.000 0.990 98 T CA -0.344 61.757 62.100 0.002 0.000 0.960 98 T CB 1.579 70.457 68.868 0.017 0.000 0.939 98 T HN 0.663 nan 8.240 nan 0.000 0.439 99 V N 5.180 125.049 119.914 -0.074 0.000 2.368 99 V HA 0.425 4.546 4.120 0.000 0.000 0.266 99 V C -1.006 175.165 176.094 0.128 0.000 1.045 99 V CA -0.418 61.856 62.300 -0.043 0.000 0.899 99 V CB -0.090 31.620 31.823 -0.188 0.000 1.006 99 V HN 0.803 nan 8.190 nan 0.000 0.470 100 Y N 3.875 124.160 120.300 -0.025 0.000 2.313 100 Y HA 0.592 5.142 4.550 0.000 0.000 0.320 100 Y C 0.457 176.359 175.900 0.002 0.000 1.171 100 Y CA -0.898 57.198 58.100 -0.007 0.000 1.093 100 Y CB 1.374 39.832 38.460 -0.003 0.000 1.224 100 Y HN 0.710 nan 8.280 nan 0.000 0.421 101 G N 3.731 112.386 108.800 -0.242 0.000 2.647 101 G HA2 0.006 3.966 3.960 0.000 0.000 0.234 101 G HA3 0.006 3.966 3.960 0.000 0.000 0.234 101 G C 0.572 175.304 174.900 -0.280 0.000 1.252 101 G CA 0.186 45.152 45.100 -0.225 0.000 0.846 101 G HN 0.885 nan 8.290 nan 0.000 0.589 102 Q N 0.059 119.777 119.800 -0.136 0.000 2.083 102 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 102 Q C 2.546 178.472 176.000 -0.122 0.000 0.969 102 Q CA 1.777 57.522 55.803 -0.097 0.000 0.838 102 Q CB -0.245 28.472 28.738 -0.035 0.000 0.900 102 Q HN 0.661 nan 8.270 nan 0.000 0.436 103 T N 1.141 115.622 114.554 -0.123 0.000 2.635 103 T HA -0.200 4.150 4.350 0.000 0.000 0.267 103 T C 1.431 176.039 174.700 -0.153 0.000 1.040 103 T CA 1.831 63.865 62.100 -0.110 0.000 1.156 103 T CB -0.254 68.554 68.868 -0.099 0.000 0.863 103 T HN 0.364 nan 8.240 nan 0.000 0.430 104 E N 0.533 120.566 120.200 -0.279 0.000 2.058 104 E HA -0.073 4.277 4.350 0.000 0.000 0.194 104 E C 2.356 178.791 176.600 -0.276 0.000 0.997 104 E CA 0.666 56.849 56.400 -0.363 0.000 0.801 104 E CB -0.715 28.506 29.700 -0.798 0.000 0.746 104 E HN 0.253 nan 8.360 nan 0.000 0.450 105 V N 0.757 120.481 119.914 -0.317 0.000 2.332 105 V HA -0.297 3.823 4.120 0.000 0.000 0.248 105 V C 2.146 178.236 176.094 -0.007 0.000 1.055 105 V CA 2.235 64.503 62.300 -0.054 0.000 1.038 105 V CB -0.874 30.942 31.823 -0.012 0.000 0.651 105 V HN 0.351 nan 8.190 nan 0.000 0.450 106 T N -0.311 114.222 114.554 -0.035 0.000 2.708 106 T HA -0.235 4.115 4.350 0.000 0.000 0.266 106 T C 2.048 176.752 174.700 0.007 0.000 1.037 106 T CA 1.802 63.901 62.100 -0.002 0.000 1.146 106 T CB -0.303 68.562 68.868 -0.004 0.000 0.865 106 T HN 0.398 nan 8.240 nan 0.000 0.435 107 R N 1.034 121.526 120.500 -0.013 0.000 2.094 107 R HA -0.175 4.165 4.340 0.000 0.000 0.239 107 R C 1.876 178.189 176.300 0.022 0.000 1.137 107 R CA 2.092 58.190 56.100 -0.002 0.000 0.943 107 R CB -0.468 29.821 30.300 -0.019 0.000 0.850 107 R HN 0.300 nan 8.270 nan 0.000 0.433 108 D N 0.636 121.061 120.400 0.042 0.000 2.149 108 D HA -0.170 4.470 4.640 0.000 0.000 0.198 108 D C 2.023 178.353 176.300 0.049 0.000 0.990 108 D CA 1.111 55.153 54.000 0.070 0.000 0.839 108 D CB -0.161 40.719 40.800 0.133 0.000 0.948 108 D HN 0.306 nan 8.370 nan 0.000 0.460 109 L N -0.216 121.033 121.223 0.043 0.000 2.109 109 L HA -0.063 4.277 4.340 0.000 0.000 0.207 109 L C 2.518 179.404 176.870 0.027 0.000 1.086 109 L CA 0.599 55.458 54.840 0.032 0.000 0.760 109 L CB -0.175 41.901 42.059 0.030 0.000 0.910 109 L HN -0.002 nan 8.230 nan 0.000 0.437 110 M N -0.912 118.708 119.600 0.035 0.000 2.229 110 M HA -0.195 4.285 4.480 0.000 0.000 0.264 110 M C 2.024 178.339 176.300 0.025 0.000 1.063 110 M CA 1.607 56.933 55.300 0.044 0.000 1.114 110 M CB -0.185 32.445 32.600 0.051 0.000 1.387 110 M HN 0.168 nan 8.290 nan 0.000 0.420 111 E N 0.171 120.382 120.200 0.018 0.000 2.107 111 E HA -0.112 4.238 4.350 0.000 0.000 0.191 111 E C 2.083 178.688 176.600 0.007 0.000 0.982 111 E CA 1.096 57.503 56.400 0.012 0.000 0.809 111 E CB -0.073 29.637 29.700 0.016 0.000 0.756 111 E HN 0.497 nan 8.360 nan 0.000 0.459 112 A N 1.169 123.995 122.820 0.009 0.000 1.930 112 A HA -0.173 4.147 4.320 0.000 0.000 0.217 112 A C 2.059 179.626 177.584 -0.027 0.000 1.175 112 A CA 1.285 53.324 52.037 0.002 0.000 0.627 112 A CB -0.285 18.722 19.000 0.011 0.000 0.815 112 A HN 0.045 nan 8.150 nan 0.000 0.443 113 R N -0.818 119.661 120.500 -0.035 0.000 2.062 113 R HA -0.072 4.268 4.340 0.000 0.000 0.226 113 R C 2.231 178.493 176.300 -0.062 0.000 1.125 113 R CA 1.095 57.147 56.100 -0.080 0.000 0.966 113 R CB -0.220 30.050 30.300 -0.050 0.000 0.861 113 R HN 0.488 nan 8.270 nan 0.000 0.433 114 E N 0.788 120.978 120.200 -0.016 0.000 2.085 114 E HA -0.199 4.151 4.350 0.000 0.000 0.194 114 E C 1.578 178.170 176.600 -0.013 0.000 0.994 114 E CA 1.622 58.020 56.400 -0.003 0.000 0.801 114 E CB -0.064 29.640 29.700 0.005 0.000 0.743 114 E HN 0.423 nan 8.360 nan 0.000 0.453 115 A N 0.808 123.619 122.820 -0.014 0.000 1.855 115 A HA -0.191 4.129 4.320 0.000 0.000 0.215 115 A C 2.660 180.238 177.584 -0.009 0.000 1.191 115 A CA 1.745 53.779 52.037 -0.006 0.000 0.613 115 A CB -1.226 17.775 19.000 0.003 0.000 0.829 115 A HN 0.605 nan 8.150 nan 0.000 0.442 116 C N -1.322 117.958 119.300 -0.032 0.000 2.485 116 C HA 0.419 4.879 4.460 0.000 0.000 0.283 116 C C 1.974 176.935 174.990 -0.049 0.000 1.478 116 C CA 0.068 59.074 59.018 -0.020 0.000 1.741 116 C CB -1.485 26.225 27.740 -0.049 0.000 1.675 116 C HN 1.809 nan 8.230 nan 0.000 0.573 117 G N 0.299 109.063 108.800 -0.061 0.000 2.168 117 G HA2 0.015 3.975 3.960 0.000 0.000 0.263 117 G HA3 0.015 3.975 3.960 0.000 0.000 0.263 117 G C 0.424 175.285 174.900 -0.065 0.000 0.977 117 G CA 0.461 45.538 45.100 -0.037 0.000 0.659 117 G HN 1.669 nan 8.290 nan 0.000 0.533 118 A N -0.121 122.588 122.820 -0.184 0.000 2.492 118 A HA 0.541 4.861 4.320 0.000 0.000 0.236 118 A C 0.999 178.540 177.584 -0.072 0.000 1.078 118 A CA 1.318 53.248 52.037 -0.178 0.000 0.773 118 A CB 0.147 18.936 19.000 -0.352 0.000 1.023 118 A HN 0.985 nan 8.150 nan 0.000 0.504 119 T N 2.045 116.578 114.554 -0.035 0.000 2.851 119 T HA 0.498 4.848 4.350 0.000 0.000 0.298 119 T C -0.107 174.567 174.700 -0.043 0.000 0.977 119 T CA 0.403 62.492 62.100 -0.017 0.000 1.126 119 T CB 0.355 69.224 68.868 0.002 0.000 0.916 119 T HN 0.641 nan 8.240 nan 0.000 0.529 120 T N 2.601 117.132 114.554 -0.038 0.000 3.109 120 T HA 0.383 4.733 4.350 0.000 0.000 0.311 120 T C -0.706 173.932 174.700 -0.104 0.000 1.011 120 T CA -0.577 61.456 62.100 -0.112 0.000 1.026 120 T CB 1.301 70.124 68.868 -0.074 0.000 1.047 120 T HN 0.349 nan 8.240 nan 0.000 0.448 121 V N 4.336 124.113 119.914 -0.229 0.000 2.334 121 V HA 0.453 4.573 4.120 0.000 0.000 0.281 121 V C -0.910 175.021 176.094 -0.271 0.000 1.016 121 V CA -0.781 61.423 62.300 -0.160 0.000 0.832 121 V CB 0.370 32.080 31.823 -0.188 0.000 0.999 121 V HN 0.800 nan 8.190 nan 0.000 0.439 122 Y N 2.313 122.581 120.300 -0.052 0.000 2.374 122 Y HA 0.342 4.892 4.550 0.000 0.000 0.322 122 Y C 1.218 177.099 175.900 -0.032 0.000 1.275 122 Y CA -0.223 57.849 58.100 -0.046 0.000 1.307 122 Y CB 0.885 39.332 38.460 -0.020 0.000 1.282 122 Y HN 0.640 nan 8.280 nan 0.000 0.509 123 Q N -0.502 119.377 119.800 0.132 0.000 2.494 123 Q HA -0.229 4.112 4.340 0.000 0.000 0.266 123 Q C -0.485 175.544 176.000 0.050 0.000 1.053 123 Q CA 0.408 56.253 55.803 0.070 0.000 1.029 123 Q CB -1.392 27.397 28.738 0.084 0.000 1.423 123 Q HN 0.658 nan 8.270 nan 0.000 0.516 124 A N 0.370 123.176 122.820 -0.023 0.000 2.666 124 A HA 0.594 4.914 4.320 0.000 0.000 0.301 124 A C 0.655 178.254 177.584 0.025 0.000 1.470 124 A CA 0.618 52.632 52.037 -0.040 0.000 1.159 124 A CB 0.021 18.762 19.000 -0.432 0.000 1.116 124 A HN 0.477 nan 8.150 nan 0.000 0.548 125 A N 1.841 124.725 122.820 0.105 0.000 2.272 125 A HA 0.564 4.884 4.320 0.000 0.000 0.275 125 A C 0.819 178.468 177.584 0.107 0.000 1.096 125 A CA -0.016 52.065 52.037 0.073 0.000 0.822 125 A CB -0.060 18.974 19.000 0.055 0.000 1.088 125 A HN 0.999 nan 8.150 nan 0.000 0.495 126 E N -0.952 119.286 120.200 0.062 0.000 2.238 126 E HA -0.150 4.200 4.350 0.000 0.000 0.219 126 E C -0.525 176.132 176.600 0.095 0.000 1.275 126 E CA 0.232 56.670 56.400 0.064 0.000 0.714 126 E CB -1.192 28.546 29.700 0.064 0.000 1.154 126 E HN 0.473 nan 8.360 nan 0.000 0.363 127 V N 1.229 121.190 119.914 0.078 0.000 2.673 127 V HA 0.092 4.212 4.120 0.000 0.000 0.303 127 V C 0.774 176.892 176.094 0.040 0.000 1.046 127 V CA 0.707 63.061 62.300 0.090 0.000 1.126 127 V CB 1.046 32.878 31.823 0.016 0.000 0.934 127 V HN 0.213 nan 8.190 nan 0.000 0.487 128 R N 3.512 124.036 120.500 0.040 0.000 2.651 128 R HA 0.589 4.929 4.340 0.000 0.000 0.278 128 R C -1.632 174.521 176.300 -0.246 0.000 1.010 128 R CA -0.922 55.122 56.100 -0.093 0.000 0.896 128 R CB 1.854 32.133 30.300 -0.034 0.000 1.211 128 R HN 0.417 nan 8.270 nan 0.000 0.456 129 L N 2.990 123.967 121.223 -0.410 0.000 2.331 129 L HA 0.535 4.875 4.340 0.000 0.000 0.275 129 L C 0.125 176.510 176.870 -0.809 0.000 1.022 129 L CA -0.259 54.322 54.840 -0.430 0.000 0.812 129 L CB 0.905 42.839 42.059 -0.207 0.000 1.257 129 L HN 0.412 nan 8.230 nan 0.000 0.435 130 H N 0.722 119.571 119.070 -0.369 0.000 2.928 130 H HA 0.251 4.807 4.556 0.000 0.000 0.371 130 H C -0.784 174.302 175.328 -0.403 0.000 1.186 130 H CA -0.791 54.952 56.048 -0.507 0.000 1.134 130 H CB 1.718 30.808 29.762 -1.119 0.000 1.824 130 H HN 0.486 nan 8.280 nan 0.000 0.554 131 D N 1.165 121.513 120.400 -0.087 0.000 2.697 131 D HA -0.158 4.482 4.640 0.000 0.000 0.235 131 D C 1.103 177.382 176.300 -0.035 0.000 1.167 131 D CA 0.451 54.441 54.000 -0.018 0.000 0.656 131 D CB -1.010 39.830 40.800 0.066 0.000 1.025 131 D HN 0.437 nan 8.370 nan 0.000 0.419 132 L N -0.349 120.837 121.223 -0.062 0.000 2.376 132 L HA -0.128 4.212 4.340 0.000 0.000 0.219 132 L C 2.390 179.168 176.870 -0.154 0.000 1.133 132 L CA 0.662 55.444 54.840 -0.095 0.000 0.816 132 L CB -0.211 41.789 42.059 -0.098 0.000 0.933 132 L HN 0.215 nan 8.230 nan 0.000 0.449 133 Q N 0.219 119.942 119.800 -0.128 0.000 2.163 133 Q HA 0.086 4.426 4.340 0.000 0.000 0.198 133 Q C 1.412 177.378 176.000 -0.057 0.000 0.954 133 Q CA 0.814 56.541 55.803 -0.127 0.000 0.851 133 Q CB -0.067 28.621 28.738 -0.083 0.000 0.928 133 Q HN 0.467 nan 8.270 nan 0.000 0.459 134 G N 1.725 110.512 108.800 -0.022 0.000 2.516 134 G HA2 0.064 4.024 3.960 0.000 0.000 0.276 134 G HA3 0.064 4.024 3.960 0.000 0.000 0.276 134 G C 0.392 175.295 174.900 0.005 0.000 1.390 134 G CA -0.128 44.973 45.100 0.002 0.000 1.050 134 G HN 0.300 nan 8.290 nan 0.000 0.519 135 E N -1.575 118.631 120.200 0.010 0.000 2.548 135 E HA 0.211 4.561 4.350 0.000 0.000 0.206 135 E C 0.491 177.087 176.600 -0.007 0.000 1.005 135 E CA -0.235 56.163 56.400 -0.004 0.000 0.951 135 E CB 0.537 30.231 29.700 -0.011 0.000 1.035 135 E HN 0.274 nan 8.360 nan 0.000 0.470 136 R N 2.322 122.841 120.500 0.031 0.000 2.886 136 R HA 0.248 4.588 4.340 0.000 0.000 0.306 136 R C -2.507 173.873 176.300 0.134 0.000 1.300 136 R CA -1.609 54.528 56.100 0.062 0.000 1.441 136 R CB 0.886 31.225 30.300 0.065 0.000 1.328 136 R HN 0.196 nan 8.270 nan 0.000 0.629 137 P HA 0.005 nan 4.420 nan 0.000 0.272 137 P C -1.122 176.296 177.300 0.198 0.000 1.223 137 P CA 0.200 63.359 63.100 0.099 0.000 0.784 137 P CB 0.635 32.366 31.700 0.052 0.000 0.923 138 Y N -1.082 119.278 120.300 0.101 0.000 2.638 138 Y HA 0.699 5.249 4.550 0.000 0.000 0.335 138 Y C -1.687 174.315 175.900 0.171 0.000 1.155 138 Y CA -1.375 56.794 58.100 0.116 0.000 1.046 138 Y CB 0.715 39.229 38.460 0.090 0.000 1.303 138 Y HN 0.140 nan 8.280 nan 0.000 0.460 139 V N 1.518 121.641 119.914 0.347 0.000 2.735 139 V HA 0.743 4.863 4.120 0.000 0.000 0.310 139 V C -0.421 175.933 176.094 0.433 0.000 1.061 139 V CA -0.331 62.141 62.300 0.287 0.000 0.913 139 V CB 1.927 33.878 31.823 0.212 0.000 1.005 139 V HN 1.039 nan 8.190 nan 0.000 0.428 140 T N 1.040 115.832 114.554 0.396 0.000 2.885 140 T HA 0.925 5.275 4.350 0.000 0.000 0.285 140 T C -0.896 174.003 174.700 0.332 0.000 1.019 140 T CA -0.575 61.706 62.100 0.302 0.000 1.010 140 T CB 1.772 70.823 68.868 0.306 0.000 1.022 140 T HN 1.094 nan 8.240 nan 0.000 0.466 141 F N -1.381 118.619 119.950 0.084 0.000 2.744 141 F HA 0.706 5.233 4.527 0.000 0.000 0.311 141 F C -1.467 174.356 175.800 0.038 0.000 1.144 141 F CA -1.227 56.802 58.000 0.048 0.000 0.938 141 F CB 1.114 40.131 39.000 0.029 0.000 1.292 141 F HN 0.591 nan 8.300 nan 0.000 0.444 142 E N 2.324 122.639 120.200 0.191 0.000 2.151 142 E HA 0.517 4.867 4.350 0.000 0.000 0.275 142 E C -1.049 175.663 176.600 0.187 0.000 0.936 142 E CA -1.034 55.415 56.400 0.082 0.000 0.777 142 E CB 2.280 32.014 29.700 0.057 0.000 1.108 142 E HN 0.590 nan 8.360 nan 0.000 0.401 143 R N 2.459 123.038 120.500 0.131 0.000 2.673 143 R HA 0.128 4.468 4.340 0.000 0.000 0.281 143 R C -0.673 175.679 176.300 0.086 0.000 0.991 143 R CA -0.395 55.804 56.100 0.165 0.000 0.896 143 R CB 1.117 31.587 30.300 0.284 0.000 1.201 143 R HN 0.585 nan 8.270 nan 0.000 0.457 144 D N 1.803 122.250 120.400 0.078 0.000 3.044 144 D HA -0.221 4.419 4.640 0.000 0.000 0.223 144 D C 0.665 176.985 176.300 0.033 0.000 1.191 144 D CA 2.680 56.711 54.000 0.052 0.000 0.881 144 D CB -0.766 40.066 40.800 0.052 0.000 1.115 144 D HN 1.022 nan 8.370 nan 0.000 0.408 145 G N -1.183 107.636 108.800 0.030 0.000 2.201 145 G HA2 -0.233 3.727 3.960 0.000 0.000 0.212 145 G HA3 -0.233 3.727 3.960 0.000 0.000 0.212 145 G C -0.025 174.876 174.900 0.002 0.000 0.994 145 G CA 0.313 45.422 45.100 0.016 0.000 0.644 145 G HN 0.766 nan 8.290 nan 0.000 0.508 146 E N -0.471 119.724 120.200 -0.007 0.000 2.281 146 E HA 0.786 5.136 4.350 0.000 0.000 0.262 146 E C -0.387 176.169 176.600 -0.073 0.000 0.933 146 E CA -1.376 55.004 56.400 -0.035 0.000 0.809 146 E CB 1.636 31.314 29.700 -0.037 0.000 1.242 146 E HN 0.086 nan 8.360 nan 0.000 0.418 147 R N 1.426 121.870 120.500 -0.093 0.000 2.254 147 R HA 0.411 4.751 4.340 0.000 0.000 0.318 147 R C -1.207 174.956 176.300 -0.228 0.000 1.031 147 R CA -0.130 55.885 56.100 -0.141 0.000 0.905 147 R CB 0.298 30.543 30.300 -0.091 0.000 1.050 147 R HN 0.597 nan 8.270 nan 0.000 0.456 148 L N 3.561 124.524 121.223 -0.433 0.000 2.323 148 L HA 0.659 4.999 4.340 0.000 0.000 0.265 148 L C -0.237 176.343 176.870 -0.484 0.000 1.012 148 L CA -1.096 53.415 54.840 -0.547 0.000 0.820 148 L CB 2.167 43.680 42.059 -0.909 0.000 1.334 148 L HN 0.569 nan 8.230 nan 0.000 0.427 149 R N 1.956 122.308 120.500 -0.247 0.000 2.628 149 R HA 0.683 5.023 4.340 0.000 0.000 0.288 149 R C -2.019 174.318 176.300 0.063 0.000 0.980 149 R CA -0.704 55.368 56.100 -0.047 0.000 0.891 149 R CB 1.982 32.236 30.300 -0.077 0.000 1.188 149 R HN 0.456 nan 8.270 nan 0.000 0.450 150 L N 3.923 125.275 121.223 0.215 0.000 2.372 150 L HA 0.476 4.816 4.340 0.000 0.000 0.273 150 L C -1.392 175.609 176.870 0.218 0.000 0.989 150 L CA -0.302 54.671 54.840 0.221 0.000 0.841 150 L CB 1.704 43.944 42.059 0.303 0.000 1.225 150 L HN 0.669 nan 8.230 nan 0.000 0.414 151 D N 4.115 124.602 120.400 0.146 0.000 2.253 151 D HA 0.666 5.306 4.640 0.000 0.000 0.249 151 D C -0.322 176.047 176.300 0.115 0.000 1.049 151 D CA 0.124 54.212 54.000 0.146 0.000 0.929 151 D CB 1.809 42.653 40.800 0.074 0.000 1.176 151 D HN 0.835 nan 8.370 nan 0.000 0.437 152 C N -0.902 118.462 119.300 0.106 0.000 3.272 152 C HA 0.374 4.834 4.460 0.000 0.000 0.363 152 C C 0.378 175.378 174.990 0.017 0.000 1.514 152 C CA -0.646 58.414 59.018 0.071 0.000 1.185 152 C CB 1.136 28.934 27.740 0.097 0.000 1.716 152 C HN 0.494 nan 8.230 nan 0.000 0.440 153 D N -0.586 119.787 120.400 -0.044 0.000 2.338 153 D HA 0.230 4.870 4.640 0.000 0.000 0.224 153 D C -0.517 175.534 176.300 -0.415 0.000 0.967 153 D CA 1.688 55.500 54.000 -0.313 0.000 0.896 153 D CB 0.109 40.637 40.800 -0.454 0.000 1.028 153 D HN 0.670 nan 8.370 nan 0.000 0.493 154 Y N -0.370 120.015 120.300 0.141 0.000 2.504 154 Y HA 0.472 5.022 4.550 0.000 0.000 0.344 154 Y C -0.273 175.712 175.900 0.142 0.000 1.023 154 Y CA -0.930 57.266 58.100 0.161 0.000 1.020 154 Y CB 1.752 40.293 38.460 0.136 0.000 1.282 154 Y HN -0.311 nan 8.280 nan 0.000 0.454 155 I N 2.482 123.249 120.570 0.329 0.000 2.377 155 I HA 0.713 4.884 4.170 0.000 0.000 0.293 155 I C -0.333 175.918 176.117 0.223 0.000 0.987 155 I CA -1.032 60.390 61.300 0.204 0.000 1.185 155 I CB 1.701 39.775 38.000 0.124 0.000 1.341 155 I HN 0.762 nan 8.210 nan 0.000 0.455 156 A N 4.661 127.562 122.820 0.135 0.000 2.267 156 A HA 0.651 4.971 4.320 0.000 0.000 0.315 156 A C 0.275 177.900 177.584 0.069 0.000 1.297 156 A CA -0.538 51.560 52.037 0.102 0.000 0.865 156 A CB 0.594 19.613 19.000 0.032 0.000 1.165 156 A HN 0.876 nan 8.150 nan 0.000 0.513 157 G N 0.904 109.750 108.800 0.077 0.000 2.444 157 G HA2 0.403 4.363 3.960 0.000 0.000 0.303 157 G HA3 0.403 4.363 3.960 0.000 0.000 0.303 157 G C 0.109 175.029 174.900 0.035 0.000 1.032 157 G CA -0.139 44.986 45.100 0.042 0.000 1.137 157 G HN 0.766 nan 8.290 nan 0.000 0.430 158 C N 2.815 122.124 119.300 0.015 0.000 2.557 158 C HA 0.192 4.652 4.460 0.000 0.000 0.281 158 C C 0.953 175.941 174.990 -0.004 0.000 1.490 158 C CA -1.003 58.021 59.018 0.010 0.000 1.771 158 C CB -0.597 27.150 27.740 0.011 0.000 2.887 158 C HN 0.811 nan 8.230 nan 0.000 0.527 159 D N 0.177 120.572 120.400 -0.009 0.000 2.325 159 D HA 0.341 4.981 4.640 0.000 0.000 0.225 159 D C 1.129 177.431 176.300 0.003 0.000 1.096 159 D CA 0.647 54.639 54.000 -0.012 0.000 0.844 159 D CB -0.173 40.612 40.800 -0.026 0.000 0.925 159 D HN 0.542 nan 8.370 nan 0.000 0.513 160 G N 0.260 109.064 108.800 0.007 0.000 2.855 160 G HA2 -0.331 3.629 3.960 0.000 0.000 0.352 160 G HA3 -0.331 3.629 3.960 0.000 0.000 0.352 160 G C 0.200 175.133 174.900 0.056 0.000 1.415 160 G CA -0.281 44.840 45.100 0.035 0.000 0.871 160 G HN 0.089 nan 8.290 nan 0.000 0.543 161 F N 0.374 120.253 119.950 -0.119 0.000 2.161 161 F HA -0.037 4.490 4.527 0.000 0.000 0.300 161 F C 2.373 178.007 175.800 -0.277 0.000 1.089 161 F CA 2.682 60.537 58.000 -0.241 0.000 1.282 161 F CB -0.209 38.649 39.000 -0.237 0.000 1.010 161 F HN 0.517 nan 8.300 nan 0.000 0.485 162 H N -0.888 118.103 119.070 -0.131 0.000 2.529 162 H HA 0.292 4.848 4.556 0.000 0.000 0.277 162 H C 1.416 176.654 175.328 -0.150 0.000 1.004 162 H CA 0.162 56.088 56.048 -0.205 0.000 1.167 162 H CB -0.555 29.140 29.762 -0.112 0.000 1.445 162 H HN 0.195 nan 8.280 nan 0.000 0.554 163 G N -0.030 108.743 108.800 -0.045 0.000 2.647 163 G HA2 -0.002 3.958 3.960 0.000 0.000 0.271 163 G HA3 -0.002 3.958 3.960 0.000 0.000 0.271 163 G C 0.913 175.768 174.900 -0.074 0.000 1.300 163 G CA -0.289 44.784 45.100 -0.044 0.000 0.997 163 G HN 0.458 nan 8.290 nan 0.000 0.533 164 I N -0.773 119.761 120.570 -0.059 0.000 4.035 164 I HA 0.001 4.171 4.170 0.000 0.000 0.321 164 I C 2.621 178.702 176.117 -0.061 0.000 1.289 164 I CA 0.995 62.257 61.300 -0.064 0.000 1.236 164 I CB 0.112 38.079 38.000 -0.054 0.000 1.076 164 I HN 0.577 nan 8.210 nan 0.000 0.418 165 S N 0.993 116.665 115.700 -0.047 0.000 2.368 165 S HA -0.261 4.209 4.470 0.000 0.000 0.225 165 S C 2.165 176.749 174.600 -0.026 0.000 1.030 165 S CA 1.218 59.400 58.200 -0.030 0.000 0.999 165 S CB -0.582 62.614 63.200 -0.008 0.000 0.844 165 S HN 0.497 nan 8.310 nan 0.000 0.459 166 R N 0.760 121.240 120.500 -0.033 0.000 2.092 166 R HA 0.024 4.364 4.340 0.000 0.000 0.231 166 R C 1.820 178.092 176.300 -0.046 0.000 1.119 166 R CA 1.208 57.296 56.100 -0.021 0.000 0.970 166 R CB -0.208 30.082 30.300 -0.016 0.000 0.864 166 R HN 0.374 nan 8.270 nan 0.000 0.440 167 Q N -0.061 119.694 119.800 -0.074 0.000 2.515 167 Q HA 0.016 4.356 4.340 0.000 0.000 0.214 167 Q C 0.761 176.719 176.000 -0.070 0.000 0.971 167 Q CA 0.657 56.413 55.803 -0.080 0.000 0.952 167 Q CB 0.689 29.370 28.738 -0.095 0.000 0.999 167 Q HN 0.226 nan 8.270 nan 0.000 0.524 168 S N -0.386 115.276 115.700 -0.063 0.000 2.539 168 S HA 0.272 4.742 4.470 0.000 0.000 0.221 168 S C 0.656 175.222 174.600 -0.056 0.000 0.987 168 S CA -0.263 57.900 58.200 -0.062 0.000 0.929 168 S CB 0.673 63.834 63.200 -0.066 0.000 0.832 168 S HN 0.221 nan 8.310 nan 0.000 0.492 169 I N 3.060 123.578 120.570 -0.088 0.000 2.353 169 I HA 0.287 4.457 4.170 0.000 0.000 0.293 169 I C -2.576 173.405 176.117 -0.227 0.000 0.992 169 I CA -2.630 58.545 61.300 -0.208 0.000 1.268 169 I CB 1.158 39.040 38.000 -0.198 0.000 1.387 169 I HN -0.169 nan 8.210 nan 0.000 0.478 170 P HA -0.058 nan 4.420 nan 0.000 0.255 170 P C 0.573 177.782 177.300 -0.152 0.000 1.173 170 P CA 0.199 63.190 63.100 -0.181 0.000 0.780 170 P CB 0.714 32.312 31.700 -0.171 0.000 0.758 171 A N 4.800 127.561 122.820 -0.098 0.000 1.954 171 A HA -0.317 4.003 4.320 0.000 0.000 0.222 171 A C 1.912 179.454 177.584 -0.070 0.000 1.199 171 A CA 2.116 54.109 52.037 -0.073 0.000 0.657 171 A CB -0.990 17.977 19.000 -0.055 0.000 0.823 171 A HN 0.533 nan 8.150 nan 0.000 0.463 172 E N -0.840 119.320 120.200 -0.067 0.000 2.160 172 E HA -0.171 4.179 4.350 0.000 0.000 0.195 172 E C 1.959 178.526 176.600 -0.055 0.000 0.991 172 E CA 1.301 57.668 56.400 -0.055 0.000 0.810 172 E CB -0.165 29.509 29.700 -0.043 0.000 0.742 172 E HN 0.462 nan 8.360 nan 0.000 0.466 173 R N -0.125 120.327 120.500 -0.079 0.000 2.307 173 R HA 0.168 4.508 4.340 0.000 0.000 0.199 173 R C -0.031 176.241 176.300 -0.046 0.000 1.000 173 R CA 0.361 56.419 56.100 -0.070 0.000 1.023 173 R CB -0.042 30.179 30.300 -0.133 0.000 0.908 173 R HN 0.125 nan 8.270 nan 0.000 0.473 174 L N -0.097 121.098 121.223 -0.045 0.000 2.342 174 L HA 0.461 4.801 4.340 0.000 0.000 0.271 174 L C -0.219 176.645 176.870 -0.010 0.000 1.008 174 L CA -0.949 53.886 54.840 -0.009 0.000 0.818 174 L CB 2.103 44.157 42.059 -0.008 0.000 1.296 174 L HN -0.129 nan 8.230 nan 0.000 0.427 175 K N 1.684 122.106 120.400 0.037 0.000 2.323 175 K HA 0.604 4.924 4.320 0.000 0.000 0.259 175 K C -1.405 175.163 176.600 -0.052 0.000 0.947 175 K CA -0.548 55.714 56.287 -0.041 0.000 0.819 175 K CB 2.014 34.540 32.500 0.043 0.000 1.109 175 K HN 0.335 nan 8.250 nan 0.000 0.429 176 V N 5.335 125.085 119.914 -0.274 0.000 2.472 176 V HA 0.480 4.600 4.120 0.000 0.000 0.290 176 V C -0.820 174.982 176.094 -0.486 0.000 1.037 176 V CA -0.593 61.528 62.300 -0.298 0.000 0.908 176 V CB 0.934 32.607 31.823 -0.251 0.000 0.985 176 V HN 0.600 nan 8.190 nan 0.000 0.454 177 F N 3.438 123.225 119.950 -0.272 0.000 2.518 177 F HA 0.685 5.212 4.527 0.000 0.000 0.323 177 F C 0.212 175.908 175.800 -0.173 0.000 1.129 177 F CA -0.459 57.486 58.000 -0.092 0.000 0.920 177 F CB 1.781 40.898 39.000 0.195 0.000 1.160 177 F HN 0.646 nan 8.300 nan 0.000 0.440 178 E N 2.160 122.392 120.200 0.053 0.000 2.407 178 E HA 0.615 4.965 4.350 0.000 0.000 0.279 178 E C -1.697 174.916 176.600 0.021 0.000 1.012 178 E CA -1.399 55.035 56.400 0.056 0.000 0.800 178 E CB 2.916 32.683 29.700 0.111 0.000 1.276 178 E HN 0.648 nan 8.360 nan 0.000 0.452 179 R N 1.501 121.991 120.500 -0.016 0.000 2.564 179 R HA 0.476 4.816 4.340 0.000 0.000 0.284 179 R C -1.939 174.225 176.300 -0.227 0.000 1.031 179 R CA -0.678 55.328 56.100 -0.156 0.000 0.904 179 R CB 2.257 32.402 30.300 -0.258 0.000 1.199 179 R HN 0.413 nan 8.270 nan 0.000 0.443 180 V N 5.529 125.304 119.914 -0.231 0.000 2.328 180 V HA 0.332 4.452 4.120 0.000 0.000 0.278 180 V C -0.573 175.331 176.094 -0.315 0.000 1.021 180 V CA -0.721 61.465 62.300 -0.189 0.000 0.838 180 V CB 0.693 32.469 31.823 -0.077 0.000 0.999 180 V HN 0.638 nan 8.190 nan 0.000 0.447 181 Y N 6.487 126.629 120.300 -0.264 0.000 2.457 181 Y HA 0.222 4.772 4.550 0.000 0.000 0.341 181 Y C -1.116 174.455 175.900 -0.549 0.000 1.240 181 Y CA -1.434 56.353 58.100 -0.522 0.000 1.437 181 Y CB 0.549 38.417 38.460 -0.987 0.000 1.328 181 Y HN 0.439 nan 8.280 nan 0.000 0.588 182 P HA 0.120 nan 4.420 nan 0.000 0.228 182 P C -1.353 175.919 177.300 -0.046 0.000 1.764 182 P CA 0.373 63.382 63.100 -0.151 0.000 0.929 182 P CB -0.601 31.125 31.700 0.043 0.000 1.675 183 F N -3.395 116.564 119.950 0.015 0.000 2.878 183 F HA 0.715 5.242 4.527 0.000 0.000 0.322 183 F C -0.801 175.003 175.800 0.006 0.000 1.154 183 F CA -1.423 56.581 58.000 0.008 0.000 0.896 183 F CB 0.173 39.157 39.000 -0.026 0.000 1.313 183 F HN -0.028 nan 8.300 nan 0.000 0.451 184 G N -0.940 108.092 108.800 0.387 0.000 3.015 184 G HA2 0.545 4.505 3.960 0.000 0.000 0.281 184 G HA3 0.545 4.505 3.960 0.000 0.000 0.281 184 G C -2.620 172.573 174.900 0.489 0.000 1.386 184 G CA -0.847 44.424 45.100 0.285 0.000 0.959 184 G HN 0.605 nan 8.290 nan 0.000 0.522 185 W N 0.570 121.939 121.300 0.115 0.000 2.318 185 W HA 0.516 5.176 4.660 0.000 0.000 0.315 185 W C -0.505 176.098 176.519 0.140 0.000 1.033 185 W CA -1.229 56.199 57.345 0.138 0.000 1.275 185 W CB 1.303 30.799 29.460 0.059 0.000 1.250 185 W HN 0.300 nan 8.180 nan 0.000 0.421 186 L N 4.608 125.985 121.223 0.258 0.000 2.313 186 L HA 0.739 5.079 4.340 0.000 0.000 0.282 186 L C 0.371 177.369 176.870 0.213 0.000 1.092 186 L CA 0.191 55.089 54.840 0.097 0.000 0.831 186 L CB 0.195 42.137 42.059 -0.194 0.000 1.159 186 L HN 0.402 nan 8.230 nan 0.000 0.442 187 G N 5.436 114.293 108.800 0.095 0.000 2.420 187 G HA2 0.594 4.554 3.960 0.000 0.000 0.331 187 G HA3 0.594 4.554 3.960 0.000 0.000 0.331 187 G C -1.796 172.800 174.900 -0.506 0.000 1.168 187 G CA -0.634 44.371 45.100 -0.158 0.000 0.936 187 G HN 0.754 nan 8.290 nan 0.000 0.479 188 L N 2.221 122.990 121.223 -0.757 0.000 2.404 188 L HA 0.618 4.958 4.340 0.000 0.000 0.272 188 L C -1.277 175.313 176.870 -0.467 0.000 0.980 188 L CA -0.950 53.420 54.840 -0.783 0.000 0.836 188 L CB 1.735 42.902 42.059 -1.487 0.000 1.238 188 L HN 0.476 nan 8.230 nan 0.000 0.408 189 L N 5.350 126.391 121.223 -0.303 0.000 2.307 189 L HA 0.916 5.256 4.340 0.000 0.000 0.282 189 L C -0.417 176.414 176.870 -0.066 0.000 1.051 189 L CA 0.275 55.010 54.840 -0.175 0.000 0.804 189 L CB 1.479 43.456 42.059 -0.137 0.000 1.197 189 L HN 0.724 nan 8.230 nan 0.000 0.431 190 A N 2.847 125.687 122.820 0.034 0.000 2.556 190 A HA 0.557 4.877 4.320 0.000 0.000 0.294 190 A C -0.518 177.125 177.584 0.097 0.000 1.091 190 A CA -0.111 52.003 52.037 0.130 0.000 0.704 190 A CB 1.168 20.377 19.000 0.348 0.000 1.300 190 A HN 0.759 nan 8.150 nan 0.000 0.406 191 D N 0.165 120.617 120.400 0.087 0.000 2.325 191 D HA 0.069 4.709 4.640 0.000 0.000 0.225 191 D C 0.527 176.867 176.300 0.068 0.000 1.096 191 D CA 0.644 54.680 54.000 0.059 0.000 0.844 191 D CB -0.629 40.195 40.800 0.039 0.000 0.925 191 D HN 0.439 nan 8.370 nan 0.000 0.513 192 T N -0.539 114.077 114.554 0.102 0.000 2.913 192 T HA 0.363 4.713 4.350 0.000 0.000 0.297 192 T C -2.298 172.460 174.700 0.098 0.000 1.029 192 T CA -1.569 60.579 62.100 0.081 0.000 1.104 192 T CB 1.378 70.286 68.868 0.067 0.000 0.964 192 T HN -0.036 nan 8.240 nan 0.000 0.532 193 P HA 0.195 nan 4.420 nan 0.000 0.269 193 P C -2.497 174.876 177.300 0.122 0.000 1.215 193 P CA -1.420 61.729 63.100 0.083 0.000 0.780 193 P CB -0.513 31.222 31.700 0.060 0.000 0.898 194 P HA -0.023 nan 4.420 nan 0.000 0.271 194 P C 0.928 178.308 177.300 0.133 0.000 1.218 194 P CA -0.062 63.125 63.100 0.145 0.000 0.780 194 P CB 0.918 32.684 31.700 0.111 0.000 0.901 195 V N 1.341 121.368 119.914 0.188 0.000 3.141 195 V HA -0.018 4.103 4.120 0.000 0.000 0.265 195 V C 0.857 176.960 176.094 0.015 0.000 1.126 195 V CA 1.726 64.079 62.300 0.088 0.000 1.141 195 V CB -0.379 31.511 31.823 0.111 0.000 0.743 195 V HN 0.780 nan 8.190 nan 0.000 0.492 196 S N -2.398 113.320 115.700 0.031 0.000 2.579 196 S HA 0.424 4.894 4.470 0.000 0.000 0.272 196 S C 0.138 174.770 174.600 0.054 0.000 1.141 196 S CA -0.513 57.676 58.200 -0.019 0.000 0.843 196 S CB 1.428 64.634 63.200 0.011 0.000 1.122 196 S HN 0.474 nan 8.310 nan 0.000 0.468 197 H N 0.539 119.577 119.070 -0.053 0.000 2.539 197 H HA 0.349 4.905 4.556 0.000 0.000 0.267 197 H C 0.015 175.157 175.328 -0.310 0.000 0.982 197 H CA 0.211 56.186 56.048 -0.122 0.000 1.146 197 H CB 0.532 30.227 29.762 -0.111 0.000 1.382 197 H HN 0.475 nan 8.280 nan 0.000 0.577 198 E N 0.540 120.697 120.200 -0.071 0.000 2.369 198 E HA 0.229 4.579 4.350 0.000 0.000 0.270 198 E C -1.129 175.531 176.600 0.101 0.000 0.909 198 E CA -1.026 55.316 56.400 -0.098 0.000 0.775 198 E CB 2.584 32.261 29.700 -0.040 0.000 1.270 198 E HN -0.038 nan 8.360 nan 0.000 0.445 199 L N 1.583 122.939 121.223 0.221 0.000 2.483 199 L HA 0.193 4.533 4.340 0.000 0.000 0.275 199 L C -0.211 176.684 176.870 0.041 0.000 1.220 199 L CA 0.855 55.758 54.840 0.106 0.000 0.833 199 L CB 0.133 42.262 42.059 0.116 0.000 1.102 199 L HN 0.426 nan 8.230 nan 0.000 0.490 200 I N 2.483 123.011 120.570 -0.070 0.000 2.468 200 I HA 0.211 4.381 4.170 0.000 0.000 0.284 200 I C -1.195 174.844 176.117 -0.130 0.000 1.038 200 I CA -0.586 60.699 61.300 -0.025 0.000 1.083 200 I CB 0.982 38.981 38.000 -0.001 0.000 1.223 200 I HN 0.362 nan 8.210 nan 0.000 0.443 201 Y N 4.809 125.142 120.300 0.055 0.000 2.327 201 Y HA 0.622 5.172 4.550 0.000 0.000 0.336 201 Y C 0.533 176.453 175.900 0.033 0.000 1.035 201 Y CA -0.460 57.692 58.100 0.087 0.000 1.165 201 Y CB 1.608 40.180 38.460 0.187 0.000 1.181 201 Y HN 0.576 nan 8.280 nan 0.000 0.494 202 A N 4.081 126.908 122.820 0.012 0.000 2.330 202 A HA 0.411 4.731 4.320 0.000 0.000 0.313 202 A C -0.916 176.698 177.584 0.050 0.000 1.124 202 A CA -0.882 51.161 52.037 0.010 0.000 0.774 202 A CB 0.794 19.735 19.000 -0.098 0.000 1.198 202 A HN 0.709 nan 8.150 nan 0.000 0.465 203 N N 2.083 120.867 118.700 0.140 0.000 2.456 203 N HA 0.346 5.086 4.740 0.000 0.000 0.288 203 N C -1.264 174.337 175.510 0.152 0.000 1.059 203 N CA 0.027 53.153 53.050 0.126 0.000 0.946 203 N CB 0.855 39.398 38.487 0.093 0.000 1.150 203 N HN 0.804 nan 8.380 nan 0.000 0.479 204 H N 3.012 122.086 119.070 0.007 0.000 3.085 204 H HA 0.268 4.824 4.556 0.000 0.000 0.356 204 H C -2.204 173.123 175.328 -0.003 0.000 1.178 204 H CA -0.977 55.069 56.048 -0.004 0.000 1.214 204 H CB 2.244 31.977 29.762 -0.048 0.000 1.881 204 H HN 0.301 nan 8.280 nan 0.000 0.538 205 P HA -0.148 nan 4.420 nan 0.000 0.218 205 P C 1.098 178.483 177.300 0.141 0.000 1.152 205 P CA 1.704 64.774 63.100 -0.051 0.000 0.857 205 P CB 0.221 31.823 31.700 -0.164 0.000 0.787 206 R N -1.596 119.144 120.500 0.400 0.000 2.189 206 R HA 0.269 4.609 4.340 0.000 0.000 0.218 206 R C 1.120 177.482 176.300 0.103 0.000 1.074 206 R CA 0.810 57.035 56.100 0.208 0.000 0.991 206 R CB -0.305 30.068 30.300 0.122 0.000 0.883 206 R HN 0.256 nan 8.270 nan 0.000 0.457 207 G N -0.039 108.825 108.800 0.107 0.000 2.347 207 G HA2 -0.045 3.915 3.960 0.000 0.000 0.321 207 G HA3 -0.045 3.915 3.960 0.000 0.000 0.321 207 G C -1.433 173.447 174.900 -0.033 0.000 1.412 207 G CA -1.007 44.098 45.100 0.008 0.000 0.990 207 G HN 0.080 nan 8.290 nan 0.000 0.637 208 F N 1.246 121.030 119.950 -0.278 0.000 2.506 208 F HA 0.659 5.186 4.527 0.000 0.000 0.351 208 F C 0.499 176.089 175.800 -0.349 0.000 1.136 208 F CA 0.849 58.614 58.000 -0.392 0.000 1.298 208 F CB 0.977 39.482 39.000 -0.825 0.000 1.145 208 F HN 1.297 nan 8.300 nan 0.000 0.593 209 A N 5.511 127.443 122.820 -1.480 0.000 2.572 209 A HA 0.742 5.062 4.320 0.000 0.000 0.295 209 A C -2.312 174.407 177.584 -1.441 0.000 1.072 209 A CA -0.719 50.599 52.037 -1.198 0.000 0.691 209 A CB 1.547 20.185 19.000 -0.603 0.000 1.291 209 A HN 0.919 nan 8.150 nan 0.000 0.404 210 L N 0.580 121.286 121.223 -0.862 0.000 2.436 210 L HA 0.727 5.067 4.340 0.000 0.000 0.268 210 L C -1.366 175.399 176.870 -0.176 0.000 0.974 210 L CA -0.219 54.288 54.840 -0.556 0.000 0.826 210 L CB 1.670 43.432 42.059 -0.495 0.000 1.291 210 L HN 0.706 nan 8.230 nan 0.000 0.406 211 C N 3.291 122.507 119.300 -0.141 0.000 2.271 211 C HA 0.854 5.314 4.460 0.000 0.000 0.323 211 C C 0.531 175.437 174.990 -0.140 0.000 1.245 211 C CA -0.246 58.775 59.018 0.005 0.000 1.548 211 C CB 0.122 27.942 27.740 0.134 0.000 2.214 211 C HN 0.913 nan 8.230 nan 0.000 0.477 212 S N 1.896 117.436 115.700 -0.268 0.000 2.998 212 S HA 0.809 5.279 4.470 0.000 0.000 0.323 212 S C -1.984 172.489 174.600 -0.212 0.000 1.141 212 S CA -0.374 57.738 58.200 -0.147 0.000 0.873 212 S CB 1.705 64.882 63.200 -0.038 0.000 1.315 212 S HN 0.851 nan 8.310 nan 0.000 0.637 213 Q N 0.234 119.982 119.800 -0.086 0.000 2.378 213 Q HA 0.424 4.764 4.340 0.000 0.000 0.262 213 Q C -0.315 175.670 176.000 -0.024 0.000 0.978 213 Q CA -0.800 54.956 55.803 -0.077 0.000 0.918 213 Q CB 1.353 30.097 28.738 0.010 0.000 1.415 213 Q HN 0.638 nan 8.270 nan 0.000 0.409 214 R N 1.304 121.780 120.500 -0.040 0.000 2.093 214 R HA 0.052 4.392 4.340 0.000 0.000 0.224 214 R C 0.334 176.642 176.300 0.012 0.000 1.101 214 R CA 1.913 58.003 56.100 -0.017 0.000 0.979 214 R CB 0.346 30.624 30.300 -0.037 0.000 0.877 214 R HN 0.828 nan 8.270 nan 0.000 0.441 215 S N -2.981 112.733 115.700 0.023 0.000 2.819 215 S HA 0.494 4.964 4.470 0.000 0.000 0.299 215 S C 0.483 175.117 174.600 0.057 0.000 1.192 215 S CA -0.394 57.839 58.200 0.055 0.000 0.847 215 S CB 1.045 64.276 63.200 0.051 0.000 1.224 215 S HN 0.065 nan 8.310 nan 0.000 0.537 216 A N 0.655 123.511 122.820 0.060 0.000 2.014 216 A HA 0.139 4.459 4.320 0.000 0.000 0.218 216 A C 1.875 179.487 177.584 0.046 0.000 1.163 216 A CA 1.875 53.942 52.037 0.050 0.000 0.652 216 A CB -1.358 17.664 19.000 0.037 0.000 0.808 216 A HN 1.343 nan 8.150 nan 0.000 0.449 217 T N -2.140 112.438 114.554 0.040 0.000 3.069 217 T HA 0.325 4.675 4.350 0.000 0.000 0.252 217 T C 0.398 175.117 174.700 0.032 0.000 1.053 217 T CA -0.492 61.630 62.100 0.035 0.000 0.964 217 T CB -0.120 68.766 68.868 0.029 0.000 1.005 217 T HN 0.531 nan 8.240 nan 0.000 0.532 218 R N 0.262 120.777 120.500 0.026 0.000 2.604 218 R HA 0.680 5.020 4.340 0.000 0.000 0.281 218 R C -1.446 174.846 176.300 -0.014 0.000 1.020 218 R CA -0.643 55.465 56.100 0.014 0.000 0.899 218 R CB 1.523 31.821 30.300 -0.003 0.000 1.205 218 R HN -0.057 nan 8.270 nan 0.000 0.450 219 S N 1.432 117.125 115.700 -0.011 0.000 2.616 219 S HA 0.275 4.745 4.470 0.000 0.000 0.277 219 S C -0.628 173.799 174.600 -0.289 0.000 1.234 219 S CA -0.467 57.648 58.200 -0.142 0.000 1.028 219 S CB 1.438 64.662 63.200 0.040 0.000 0.988 219 S HN 0.508 nan 8.310 nan 0.000 0.522 220 Q N 1.656 121.117 119.800 -0.566 0.000 2.310 220 Q HA 0.543 4.883 4.340 0.000 0.000 0.270 220 Q C -2.220 173.255 176.000 -0.875 0.000 1.025 220 Q CA -0.333 55.130 55.803 -0.567 0.000 0.772 220 Q CB 0.703 29.235 28.738 -0.345 0.000 1.253 220 Q HN 0.615 nan 8.270 nan 0.000 0.450 221 Y N 2.427 122.452 120.300 -0.460 0.000 2.536 221 Y HA 0.690 5.241 4.550 0.000 0.000 0.347 221 Y C -1.105 174.491 175.900 -0.507 0.000 1.000 221 Y CA -0.732 57.174 58.100 -0.323 0.000 1.051 221 Y CB 1.885 40.333 38.460 -0.020 0.000 1.259 221 Y HN 0.531 nan 8.280 nan 0.000 0.468 222 Y N 0.037 120.374 120.300 0.063 0.000 2.544 222 Y HA 0.654 5.204 4.550 0.000 0.000 0.342 222 Y C -0.919 174.794 175.900 -0.311 0.000 1.062 222 Y CA -1.467 56.574 58.100 -0.097 0.000 1.023 222 Y CB 2.089 40.297 38.460 -0.419 0.000 1.308 222 Y HN 0.380 nan 8.280 nan 0.000 0.457 223 V N -0.182 119.678 119.914 -0.090 0.000 2.760 223 V HA 0.576 4.696 4.120 0.000 0.000 0.309 223 V C -0.792 175.215 176.094 -0.146 0.000 1.077 223 V CA -1.187 60.924 62.300 -0.315 0.000 0.910 223 V CB 1.580 33.094 31.823 -0.515 0.000 1.008 223 V HN 0.842 nan 8.190 nan 0.000 0.424 224 Q N 3.420 123.182 119.800 -0.063 0.000 2.373 224 Q HA 0.705 5.045 4.340 0.000 0.000 0.255 224 Q C -0.557 175.458 176.000 0.024 0.000 0.980 224 Q CA -0.334 55.546 55.803 0.127 0.000 0.882 224 Q CB 1.841 30.660 28.738 0.134 0.000 1.249 224 Q HN 1.661 nan 8.270 nan 0.000 0.438 225 V N -1.077 118.901 119.914 0.106 0.000 3.087 225 V HA 0.634 4.754 4.120 0.000 0.000 0.306 225 V C -2.796 173.408 176.094 0.184 0.000 1.187 225 V CA -2.589 59.761 62.300 0.085 0.000 0.999 225 V CB 1.524 33.312 31.823 -0.059 0.000 1.049 225 V HN 0.852 nan 8.190 nan 0.000 0.431 226 P HA 0.097 nan 4.420 nan 0.000 0.268 226 P C 0.649 178.052 177.300 0.171 0.000 1.208 226 P CA -0.039 63.178 63.100 0.194 0.000 0.777 226 P CB 0.858 32.663 31.700 0.174 0.000 0.875 227 L N 2.700 124.011 121.223 0.146 0.000 2.265 227 L HA -0.158 4.182 4.340 0.000 0.000 0.215 227 L C 2.186 179.120 176.870 0.107 0.000 1.117 227 L CA 2.089 56.996 54.840 0.112 0.000 0.782 227 L CB -1.327 40.778 42.059 0.077 0.000 0.914 227 L HN 0.436 nan 8.230 nan 0.000 0.441 228 S N -2.458 113.310 115.700 0.115 0.000 2.631 228 S HA 0.098 4.568 4.470 0.000 0.000 0.217 228 S C 0.643 175.324 174.600 0.134 0.000 0.958 228 S CA -0.404 57.861 58.200 0.108 0.000 0.920 228 S CB -0.367 62.891 63.200 0.096 0.000 0.776 228 S HN 0.224 nan 8.310 nan 0.000 0.517 229 E N 2.247 122.550 120.200 0.171 0.000 2.354 229 E HA 0.286 4.637 4.350 0.000 0.000 0.269 229 E C -0.491 176.238 176.600 0.216 0.000 1.036 229 E CA 0.104 56.651 56.400 0.245 0.000 0.876 229 E CB 0.736 30.643 29.700 0.345 0.000 1.009 229 E HN 0.407 nan 8.360 nan 0.000 0.416 230 K N 1.823 122.369 120.400 0.243 0.000 2.240 230 K HA 0.137 4.457 4.320 0.000 0.000 0.271 230 K C 1.025 177.791 176.600 0.276 0.000 1.018 230 K CA -0.349 56.055 56.287 0.195 0.000 0.874 230 K CB 1.954 34.536 32.500 0.137 0.000 1.098 230 K HN 0.198 nan 8.250 nan 0.000 0.458 231 V N 3.671 123.704 119.914 0.198 0.000 2.453 231 V HA -0.254 3.866 4.120 0.000 0.000 0.252 231 V C 1.852 178.079 176.094 0.223 0.000 1.068 231 V CA 2.140 64.559 62.300 0.197 0.000 1.070 231 V CB -0.288 31.589 31.823 0.090 0.000 0.664 231 V HN 0.809 nan 8.190 nan 0.000 0.461 232 E N -0.699 119.595 120.200 0.158 0.000 2.478 232 E HA -0.163 4.187 4.350 0.000 0.000 0.198 232 E C 0.986 177.649 176.600 0.105 0.000 1.046 232 E CA 1.072 57.539 56.400 0.112 0.000 0.870 232 E CB -0.472 29.270 29.700 0.071 0.000 0.818 232 E HN 0.645 nan 8.360 nan 0.000 0.527 233 D N -0.367 120.117 120.400 0.139 0.000 2.340 233 D HA 0.057 4.697 4.640 0.000 0.000 0.217 233 D C -0.776 175.439 176.300 -0.142 0.000 1.081 233 D CA 0.125 54.121 54.000 -0.007 0.000 0.842 233 D CB -0.216 40.553 40.800 -0.051 0.000 0.934 233 D HN 0.202 nan 8.370 nan 0.000 0.511 234 W N 2.008 123.328 121.300 0.032 0.000 2.406 234 W HA 0.284 4.944 4.660 0.000 0.000 0.308 234 W C 0.247 176.781 176.519 0.025 0.000 0.965 234 W CA -0.831 56.540 57.345 0.044 0.000 1.589 234 W CB 0.479 29.986 29.460 0.077 0.000 1.417 234 W HN -0.252 nan 8.180 nan 0.000 0.415 235 S N -0.139 115.644 115.700 0.138 0.000 2.593 235 S HA 0.068 4.538 4.470 0.000 0.000 0.269 235 S C 0.920 175.601 174.600 0.135 0.000 1.334 235 S CA -0.154 58.108 58.200 0.102 0.000 1.015 235 S CB 1.401 64.634 63.200 0.056 0.000 0.912 235 S HN 0.437 nan 8.310 nan 0.000 0.541 236 D N 1.608 122.059 120.400 0.085 0.000 2.154 236 D HA -0.238 4.402 4.640 0.000 0.000 0.190 236 D C 1.992 178.405 176.300 0.188 0.000 1.003 236 D CA 2.307 56.333 54.000 0.044 0.000 0.849 236 D CB -0.442 40.433 40.800 0.124 0.000 0.942 236 D HN 0.971 nan 8.370 nan 0.000 0.446 237 E N 0.554 120.910 120.200 0.261 0.000 2.153 237 E HA -0.226 4.124 4.350 0.000 0.000 0.194 237 E C 2.143 178.875 176.600 0.220 0.000 0.988 237 E CA 0.857 57.433 56.400 0.294 0.000 0.811 237 E CB -0.190 29.614 29.700 0.173 0.000 0.746 237 E HN 0.169 nan 8.360 nan 0.000 0.466 238 R N -0.249 120.346 120.500 0.158 0.000 2.115 238 R HA -0.122 4.218 4.340 0.000 0.000 0.230 238 R C 2.028 178.473 176.300 0.242 0.000 1.111 238 R CA 1.249 57.410 56.100 0.102 0.000 0.976 238 R CB -0.295 29.981 30.300 -0.040 0.000 0.870 238 R HN 0.319 nan 8.270 nan 0.000 0.445 239 F N -0.019 120.035 119.950 0.174 0.000 2.039 239 F HA -0.171 4.356 4.527 0.000 0.000 0.294 239 F C 1.668 177.470 175.800 0.003 0.000 1.130 239 F CA 1.768 59.820 58.000 0.087 0.000 1.189 239 F CB -0.648 38.212 39.000 -0.232 0.000 0.983 239 F HN 0.022 nan 8.300 nan 0.000 0.471 240 W N 0.452 121.892 121.300 0.234 0.000 2.308 240 W HA -0.270 4.390 4.660 0.000 0.000 0.301 240 W C 2.485 178.941 176.519 -0.105 0.000 1.220 240 W CA 1.435 58.800 57.345 0.033 0.000 1.240 240 W CB -1.021 28.464 29.460 0.041 0.000 1.142 240 W HN -0.040 nan 8.180 nan 0.000 0.521 241 T N -0.488 114.169 114.554 0.171 0.000 2.821 241 T HA -0.209 4.141 4.350 0.000 0.000 0.267 241 T C 1.420 176.096 174.700 -0.040 0.000 1.046 241 T CA 1.678 63.806 62.100 0.048 0.000 1.139 241 T CB -0.217 68.676 68.868 0.042 0.000 0.871 241 T HN 0.052 nan 8.240 nan 0.000 0.454 242 E N 1.016 121.173 120.200 -0.071 0.000 2.072 242 E HA -0.018 4.332 4.350 0.000 0.000 0.190 242 E C 1.972 178.406 176.600 -0.276 0.000 0.982 242 E CA 0.477 56.800 56.400 -0.129 0.000 0.803 242 E CB -0.540 29.157 29.700 -0.005 0.000 0.755 242 E HN 0.286 nan 8.360 nan 0.000 0.453 243 L N 1.135 122.117 121.223 -0.401 0.000 2.013 243 L HA -0.195 4.145 4.340 0.000 0.000 0.212 243 L C 1.846 178.562 176.870 -0.257 0.000 1.073 243 L CA 2.069 56.663 54.840 -0.411 0.000 0.753 243 L CB -0.421 41.395 42.059 -0.405 0.000 0.890 243 L HN 0.028 nan 8.230 nan 0.000 0.432 244 K N -0.557 119.742 120.400 -0.168 0.000 2.097 244 K HA -0.073 4.247 4.320 0.000 0.000 0.206 244 K C 2.022 178.520 176.600 -0.171 0.000 1.049 244 K CA 1.248 57.452 56.287 -0.139 0.000 0.933 244 K CB -0.432 32.014 32.500 -0.091 0.000 0.717 244 K HN 0.483 nan 8.250 nan 0.000 0.442 245 A N 1.460 124.159 122.820 -0.201 0.000 2.067 245 A HA -0.120 4.200 4.320 0.000 0.000 0.219 245 A C 1.681 178.946 177.584 -0.531 0.000 1.158 245 A CA 1.054 52.939 52.037 -0.253 0.000 0.661 245 A CB -0.211 18.667 19.000 -0.203 0.000 0.801 245 A HN 0.217 nan 8.150 nan 0.000 0.452 246 R N -1.168 119.010 120.500 -0.536 0.000 2.362 246 R HA 0.393 4.733 4.340 0.000 0.000 0.227 246 R C -0.497 175.630 176.300 -0.288 0.000 0.905 246 R CA -0.119 55.552 56.100 -0.715 0.000 1.067 246 R CB 0.083 30.101 30.300 -0.469 0.000 1.078 246 R HN 0.366 nan 8.270 nan 0.000 0.516 247 L N 0.786 121.891 121.223 -0.197 0.000 2.322 247 L HA 0.497 4.837 4.340 0.000 0.000 0.269 247 L C -2.326 174.525 176.870 -0.031 0.000 1.012 247 L CA -2.607 52.181 54.840 -0.087 0.000 0.815 247 L CB 1.459 43.456 42.059 -0.103 0.000 1.295 247 L HN -0.290 nan 8.230 nan 0.000 0.438 248 P HA 0.046 nan 4.420 nan 0.000 0.271 248 P C 0.424 177.705 177.300 -0.031 0.000 1.216 248 P CA -0.208 62.884 63.100 -0.014 0.000 0.776 248 P CB 0.907 32.593 31.700 -0.024 0.000 0.881 249 S N 2.626 118.309 115.700 -0.029 0.000 2.387 249 S HA -0.259 4.211 4.470 0.000 0.000 0.230 249 S C 1.474 176.048 174.600 -0.043 0.000 1.035 249 S CA 1.343 59.521 58.200 -0.038 0.000 1.014 249 S CB -0.907 62.274 63.200 -0.032 0.000 0.836 249 S HN 0.580 nan 8.310 nan 0.000 0.466 250 E N 1.481 121.657 120.200 -0.039 0.000 2.160 250 E HA -0.103 4.247 4.350 0.000 0.000 0.195 250 E C 2.148 178.721 176.600 -0.045 0.000 0.991 250 E CA 1.297 57.672 56.400 -0.041 0.000 0.810 250 E CB -0.934 28.744 29.700 -0.037 0.000 0.742 250 E HN 0.569 nan 8.360 nan 0.000 0.466 251 V N 1.900 121.788 119.914 -0.044 0.000 2.331 251 V HA -0.046 4.074 4.120 0.000 0.000 0.242 251 V C 2.614 178.671 176.094 -0.060 0.000 1.034 251 V CA 1.516 63.789 62.300 -0.045 0.000 1.027 251 V CB -0.818 30.984 31.823 -0.034 0.000 0.667 251 V HN 0.367 nan 8.190 nan 0.000 0.457 252 A N -0.561 122.218 122.820 -0.069 0.000 2.076 252 A HA -0.274 4.046 4.320 0.000 0.000 0.220 252 A C 2.205 179.735 177.584 -0.091 0.000 1.160 252 A CA 2.022 54.006 52.037 -0.088 0.000 0.653 252 A CB -0.490 18.458 19.000 -0.087 0.000 0.801 252 A HN 0.638 nan 8.150 nan 0.000 0.455 253 E N 0.234 120.389 120.200 -0.075 0.000 2.107 253 E HA -0.157 4.193 4.350 0.000 0.000 0.191 253 E C 1.433 177.985 176.600 -0.081 0.000 0.982 253 E CA 1.321 57.678 56.400 -0.073 0.000 0.809 253 E CB -0.043 29.622 29.700 -0.058 0.000 0.756 253 E HN 0.801 nan 8.360 nan 0.000 0.459 254 K N 0.609 120.962 120.400 -0.078 0.000 2.437 254 K HA 0.169 4.489 4.320 0.000 0.000 0.205 254 K C 0.458 177.003 176.600 -0.092 0.000 1.026 254 K CA -0.296 55.944 56.287 -0.079 0.000 1.153 254 K CB 0.370 32.829 32.500 -0.067 0.000 0.863 254 K HN 0.013 nan 8.250 nan 0.000 0.502 255 L N 2.389 123.541 121.223 -0.118 0.000 2.331 255 L HA 0.239 4.579 4.340 0.000 0.000 0.278 255 L C -0.754 175.979 176.870 -0.228 0.000 1.106 255 L CA -0.200 54.547 54.840 -0.156 0.000 0.824 255 L CB 1.475 43.420 42.059 -0.190 0.000 1.142 255 L HN -0.043 nan 8.230 nan 0.000 0.443 256 V N 5.173 124.951 119.914 -0.226 0.000 2.318 256 V HA 0.211 4.331 4.120 0.000 0.000 0.271 256 V C 0.759 176.550 176.094 -0.504 0.000 1.030 256 V CA -0.510 61.627 62.300 -0.272 0.000 0.844 256 V CB 1.166 32.904 31.823 -0.142 0.000 1.015 256 V HN 0.952 nan 8.190 nan 0.000 0.460 257 T N 2.274 116.364 114.554 -0.772 0.000 2.849 257 T HA 0.828 5.178 4.350 0.000 0.000 0.284 257 T C 0.270 174.538 174.700 -0.719 0.000 1.004 257 T CA -0.004 61.205 62.100 -1.486 0.000 1.021 257 T CB 1.968 69.759 68.868 -1.795 0.000 1.013 257 T HN 0.966 nan 8.240 nan 0.000 0.527 258 G N 0.390 108.951 108.800 -0.399 0.000 2.550 258 G HA2 0.586 4.546 3.960 0.000 0.000 0.293 258 G HA3 0.586 4.546 3.960 0.000 0.000 0.293 258 G C -3.428 171.698 174.900 0.376 0.000 1.402 258 G CA -1.325 43.809 45.100 0.056 0.000 0.784 258 G HN 0.649 nan 8.290 nan 0.000 0.482 259 P HA 0.255 nan 4.420 nan 0.000 0.271 259 P C 0.247 177.639 177.300 0.153 0.000 1.216 259 P CA -0.161 63.050 63.100 0.185 0.000 0.771 259 P CB 0.971 32.729 31.700 0.097 0.000 0.864 260 S N 2.959 118.702 115.700 0.072 0.000 2.488 260 S HA 0.151 4.621 4.470 0.000 0.000 0.278 260 S C 1.180 175.759 174.600 -0.035 0.000 1.259 260 S CA -0.503 57.673 58.200 -0.040 0.000 1.061 260 S CB -0.114 62.972 63.200 -0.190 0.000 0.910 260 S HN 0.306 nan 8.310 nan 0.000 0.491 261 L N 1.297 122.501 121.223 -0.032 0.000 2.109 261 L HA 0.127 4.467 4.340 0.000 0.000 0.207 261 L C 0.724 177.560 176.870 -0.057 0.000 1.086 261 L CA 0.986 55.807 54.840 -0.032 0.000 0.760 261 L CB -0.189 41.855 42.059 -0.025 0.000 0.910 261 L HN 0.687 nan 8.230 nan 0.000 0.437 262 E N -0.261 119.883 120.200 -0.093 0.000 2.343 262 E HA 0.476 4.826 4.350 0.000 0.000 0.278 262 E C -1.213 175.293 176.600 -0.158 0.000 0.910 262 E CA -0.469 55.870 56.400 -0.102 0.000 0.757 262 E CB 2.887 32.535 29.700 -0.086 0.000 1.218 262 E HN 0.003 nan 8.360 nan 0.000 0.435 263 K N 0.672 120.991 120.400 -0.134 0.000 2.508 263 K HA 0.709 5.029 4.320 0.000 0.000 0.260 263 K C -1.007 175.541 176.600 -0.087 0.000 0.949 263 K CA -0.682 55.503 56.287 -0.170 0.000 0.834 263 K CB 2.311 34.700 32.500 -0.183 0.000 1.365 263 K HN 0.731 nan 8.250 nan 0.000 0.437 264 S N 0.341 116.000 115.700 -0.068 0.000 2.645 264 S HA 0.468 4.938 4.470 0.000 0.000 0.268 264 S C -1.393 173.227 174.600 0.034 0.000 1.110 264 S CA -0.982 57.216 58.200 -0.003 0.000 0.823 264 S CB 0.551 63.760 63.200 0.015 0.000 1.091 264 S HN 0.462 nan 8.310 nan 0.000 0.466 265 I N 1.285 121.888 120.570 0.055 0.000 2.410 265 I HA 0.638 4.808 4.170 0.000 0.000 0.286 265 I C -0.078 176.096 176.117 0.095 0.000 1.009 265 I CA -0.770 60.580 61.300 0.083 0.000 1.111 265 I CB 1.613 39.650 38.000 0.061 0.000 1.262 265 I HN 0.938 nan 8.210 nan 0.000 0.443 266 A N 9.297 132.195 122.820 0.131 0.000 2.258 266 A HA 0.706 5.026 4.320 0.000 0.000 0.316 266 A C -2.519 175.076 177.584 0.018 0.000 1.279 266 A CA -1.556 50.522 52.037 0.067 0.000 0.876 266 A CB 0.333 19.367 19.000 0.057 0.000 1.170 266 A HN 0.367 nan 8.150 nan 0.000 0.520 267 P HA 0.281 nan 4.420 nan 0.000 0.275 267 P C -0.812 176.412 177.300 -0.128 0.000 1.228 267 P CA -0.173 62.908 63.100 -0.031 0.000 0.786 267 P CB 0.975 32.675 31.700 -0.001 0.000 0.927 268 L N 3.991 125.108 121.223 -0.178 0.000 2.343 268 L HA 0.575 4.915 4.340 0.000 0.000 0.275 268 L C 1.055 177.902 176.870 -0.039 0.000 1.056 268 L CA 0.109 54.801 54.840 -0.247 0.000 0.804 268 L CB 0.729 42.517 42.059 -0.452 0.000 1.203 268 L HN 0.585 nan 8.230 nan 0.000 0.440 269 R N 0.382 120.881 120.500 -0.002 0.000 2.687 269 R HA 0.688 5.028 4.340 0.000 0.000 0.265 269 R C -1.683 174.660 176.300 0.072 0.000 1.048 269 R CA -0.683 55.460 56.100 0.073 0.000 0.884 269 R CB 1.157 31.440 30.300 -0.028 0.000 1.258 269 R HN 0.414 nan 8.270 nan 0.000 0.469 270 S N 1.558 117.324 115.700 0.110 0.000 2.473 270 S HA 0.716 5.186 4.470 0.000 0.000 0.307 270 S C -1.650 173.034 174.600 0.139 0.000 1.094 270 S CA -0.559 57.710 58.200 0.115 0.000 1.070 270 S CB 1.003 64.302 63.200 0.166 0.000 1.019 270 S HN 0.440 nan 8.310 nan 0.000 0.480 271 F N 3.060 122.965 119.950 -0.076 0.000 2.588 271 F HA 0.643 5.170 4.527 0.000 0.000 0.318 271 F C -1.693 174.082 175.800 -0.041 0.000 1.155 271 F CA -0.518 57.468 58.000 -0.024 0.000 0.967 271 F CB 1.079 40.047 39.000 -0.053 0.000 1.236 271 F HN 0.337 nan 8.300 nan 0.000 0.455 272 V N 6.824 126.489 119.914 -0.415 0.000 2.668 272 V HA 0.563 4.683 4.120 0.000 0.000 0.304 272 V C -1.196 174.734 176.094 -0.273 0.000 1.071 272 V CA -0.937 61.160 62.300 -0.339 0.000 0.894 272 V CB 1.670 33.047 31.823 -0.743 0.000 1.008 272 V HN 0.689 nan 8.190 nan 0.000 0.425 273 V N 4.434 124.295 119.914 -0.089 0.000 2.581 273 V HA 0.686 4.806 4.120 0.000 0.000 0.303 273 V C -0.528 175.631 176.094 0.110 0.000 1.041 273 V CA -0.053 62.273 62.300 0.042 0.000 0.907 273 V CB 1.991 33.897 31.823 0.138 0.000 0.994 273 V HN 1.016 nan 8.190 nan 0.000 0.442 274 E N 7.899 128.214 120.200 0.191 0.000 2.246 274 E HA 0.476 4.826 4.350 0.000 0.000 0.266 274 E C -2.676 174.002 176.600 0.131 0.000 0.880 274 E CA -1.699 54.798 56.400 0.163 0.000 0.762 274 E CB 2.665 32.502 29.700 0.228 0.000 1.180 274 E HN 0.591 nan 8.360 nan 0.000 0.416 275 P HA 0.229 nan 4.420 nan 0.000 0.302 275 P C -0.108 177.246 177.300 0.090 0.000 1.307 275 P CA -0.450 62.698 63.100 0.080 0.000 0.754 275 P CB 0.975 32.717 31.700 0.069 0.000 1.298 276 M N -1.119 118.546 119.600 0.108 0.000 2.655 276 M HA 0.172 4.652 4.480 0.000 0.000 0.311 276 M C 0.534 176.962 176.300 0.213 0.000 1.229 276 M CA 0.160 55.560 55.300 0.167 0.000 0.972 276 M CB -0.059 32.652 32.600 0.184 0.000 1.366 276 M HN 0.320 nan 8.290 nan 0.000 0.500 277 Q N -0.643 119.222 119.800 0.108 0.000 2.534 277 Q HA 0.461 4.801 4.340 0.000 0.000 0.290 277 Q C -1.510 174.477 176.000 -0.021 0.000 0.991 277 Q CA -0.984 54.792 55.803 -0.046 0.000 0.783 277 Q CB 2.050 30.679 28.738 -0.181 0.000 1.470 277 Q HN 0.258 nan 8.270 nan 0.000 0.406 278 H N -0.247 118.671 119.070 -0.253 0.000 3.277 278 H HA 0.448 5.004 4.556 0.000 0.000 0.329 278 H C 0.330 175.535 175.328 -0.205 0.000 1.034 278 H CA 1.039 56.985 56.048 -0.169 0.000 1.530 278 H CB 1.089 30.792 29.762 -0.100 0.000 1.837 278 H HN 1.083 nan 8.280 nan 0.000 0.493 279 G N 4.337 112.886 108.800 -0.418 0.000 2.634 279 G HA2 -0.382 3.578 3.960 0.000 0.000 0.318 279 G HA3 -0.382 3.578 3.960 0.000 0.000 0.318 279 G C 0.841 175.579 174.900 -0.270 0.000 1.207 279 G CA 0.552 45.445 45.100 -0.346 0.000 0.987 279 G HN 0.563 nan 8.290 nan 0.000 0.547 280 R N 0.069 120.490 120.500 -0.132 0.000 2.317 280 R HA 0.350 4.690 4.340 0.000 0.000 0.208 280 R C 0.704 177.056 176.300 0.087 0.000 0.914 280 R CA 0.004 56.173 56.100 0.115 0.000 1.060 280 R CB -0.665 29.770 30.300 0.225 0.000 1.015 280 R HN 0.445 nan 8.270 nan 0.000 0.498 281 L N 0.742 121.857 121.223 -0.181 0.000 2.295 281 L HA 0.494 4.834 4.340 0.000 0.000 0.285 281 L C -1.149 175.514 176.870 -0.344 0.000 1.035 281 L CA -0.469 54.325 54.840 -0.077 0.000 0.806 281 L CB 0.638 42.687 42.059 -0.017 0.000 1.214 281 L HN -0.178 nan 8.230 nan 0.000 0.426 282 F N 5.091 125.006 119.950 -0.059 0.000 2.529 282 F HA 0.561 5.088 4.527 0.000 0.000 0.320 282 F C -0.434 175.353 175.800 -0.023 0.000 1.118 282 F CA -0.712 57.213 58.000 -0.124 0.000 0.915 282 F CB 1.476 40.180 39.000 -0.494 0.000 1.161 282 F HN 0.238 nan 8.300 nan 0.000 0.445 283 L N 2.963 124.344 121.223 0.263 0.000 2.343 283 L HA 0.906 5.246 4.340 0.000 0.000 0.275 283 L C -0.006 177.035 176.870 0.286 0.000 1.056 283 L CA -0.770 54.196 54.840 0.211 0.000 0.804 283 L CB 1.512 43.668 42.059 0.163 0.000 1.203 283 L HN 0.806 nan 8.230 nan 0.000 0.440 284 A N 1.184 124.103 122.820 0.165 0.000 2.566 284 A HA 0.846 5.166 4.320 0.000 0.000 0.292 284 A C 0.089 177.686 177.584 0.021 0.000 1.112 284 A CA 0.022 52.160 52.037 0.168 0.000 0.707 284 A CB 1.239 20.334 19.000 0.158 0.000 1.302 284 A HN 0.960 nan 8.150 nan 0.000 0.409 285 G N 0.779 109.586 108.800 0.012 0.000 2.578 285 G HA2 -0.276 3.684 3.960 0.000 0.000 0.284 285 G HA3 -0.276 3.684 3.960 0.000 0.000 0.284 285 G C 0.330 174.985 174.900 -0.409 0.000 1.283 285 G CA 0.974 46.009 45.100 -0.109 0.000 0.944 285 G HN 0.932 nan 8.290 nan 0.000 0.558 286 D N 0.510 120.782 120.400 -0.214 0.000 2.357 286 D HA 0.117 4.757 4.640 0.000 0.000 0.216 286 D C 2.549 178.783 176.300 -0.111 0.000 0.973 286 D CA 1.907 55.797 54.000 -0.183 0.000 0.912 286 D CB -0.479 40.288 40.800 -0.056 0.000 0.900 286 D HN 0.858 nan 8.370 nan 0.000 0.501 287 A N -0.241 122.517 122.820 -0.104 0.000 2.119 287 A HA 0.232 4.552 4.320 0.000 0.000 0.217 287 A C 2.036 179.616 177.584 -0.007 0.000 1.153 287 A CA 1.504 53.519 52.037 -0.038 0.000 0.692 287 A CB 0.044 19.034 19.000 -0.016 0.000 0.799 287 A HN 0.232 nan 8.150 nan 0.000 0.458 288 A N -1.308 121.450 122.820 -0.102 0.000 2.211 288 A HA 0.497 4.817 4.320 0.000 0.000 0.208 288 A C 0.534 178.231 177.584 0.188 0.000 1.250 288 A CA 0.767 52.841 52.037 0.062 0.000 0.935 288 A CB 0.127 19.181 19.000 0.089 0.000 0.982 288 A HN 0.782 nan 8.150 nan 0.000 0.490 289 H N -2.692 116.492 119.070 0.190 0.000 3.014 289 H HA 0.776 5.332 4.556 0.000 0.000 0.337 289 H C -1.397 173.928 175.328 -0.005 0.000 1.320 289 H CA -1.268 54.880 56.048 0.167 0.000 1.128 289 H CB 0.767 30.505 29.762 -0.040 0.000 1.862 289 H HN -0.057 nan 8.280 nan 0.000 0.536 290 I N 1.779 122.407 120.570 0.097 0.000 2.656 290 I HA 0.456 4.626 4.170 0.000 0.000 0.292 290 I C -0.612 175.485 176.117 -0.034 0.000 1.144 290 I CA -0.905 60.325 61.300 -0.117 0.000 1.038 290 I CB 2.040 39.764 38.000 -0.461 0.000 1.244 290 I HN 0.758 nan 8.210 nan 0.000 0.420 291 V N 3.533 123.415 119.914 -0.054 0.000 2.789 291 V HA 0.723 4.843 4.120 0.000 0.000 0.311 291 V C -2.687 173.343 176.094 -0.106 0.000 1.073 291 V CA -2.093 60.183 62.300 -0.039 0.000 0.921 291 V CB 1.911 33.721 31.823 -0.021 0.000 1.009 291 V HN 0.559 nan 8.190 nan 0.000 0.426 292 P HA 0.277 nan 4.420 nan 0.000 0.268 292 P C -2.394 174.711 177.300 -0.325 0.000 1.205 292 P CA -1.332 61.589 63.100 -0.298 0.000 0.771 292 P CB 0.588 32.047 31.700 -0.400 0.000 0.858 293 P HA -0.132 nan 4.420 nan 0.000 0.221 293 P C 1.303 178.519 177.300 -0.141 0.000 1.145 293 P CA 1.562 64.412 63.100 -0.416 0.000 0.795 293 P CB -0.513 30.707 31.700 -0.800 0.000 0.775 294 T N -1.625 112.823 114.554 -0.177 0.000 2.869 294 T HA -0.135 4.215 4.350 0.000 0.000 0.270 294 T C 1.846 176.593 174.700 0.078 0.000 1.082 294 T CA 1.732 63.939 62.100 0.178 0.000 1.123 294 T CB -0.953 67.899 68.868 -0.026 0.000 0.856 294 T HN 0.259 nan 8.240 nan 0.000 0.499 295 G N 0.020 108.811 108.800 -0.015 0.000 3.088 295 G HA2 0.430 4.390 3.960 0.000 0.000 0.217 295 G HA3 0.430 4.390 3.960 0.000 0.000 0.217 295 G C 0.614 175.578 174.900 0.107 0.000 1.159 295 G CA 0.130 45.237 45.100 0.011 0.000 0.760 295 G HN 0.741 nan 8.290 nan 0.000 0.550 296 A N 0.260 123.149 122.820 0.115 0.000 2.416 296 A HA -0.128 4.192 4.320 0.000 0.000 0.293 296 A C 1.275 178.870 177.584 0.018 0.000 1.452 296 A CA 1.328 53.414 52.037 0.081 0.000 0.738 296 A CB -1.362 17.675 19.000 0.061 0.000 1.123 296 A HN 0.336 nan 8.150 nan 0.000 0.389 297 K N -1.155 119.260 120.400 0.025 0.000 2.521 297 K HA 0.140 4.460 4.320 0.000 0.000 0.213 297 K C 1.966 178.580 176.600 0.022 0.000 1.223 297 K CA 0.667 56.969 56.287 0.025 0.000 1.013 297 K CB 0.242 32.772 32.500 0.049 0.000 1.017 297 K HN 0.668 nan 8.250 nan 0.000 0.591 298 G N 2.255 111.063 108.800 0.013 0.000 2.480 298 G HA2 -0.259 3.701 3.960 0.000 0.000 0.216 298 G HA3 -0.259 3.701 3.960 0.000 0.000 0.216 298 G C 1.399 176.328 174.900 0.048 0.000 1.200 298 G CA 0.715 45.830 45.100 0.024 0.000 0.782 298 G HN 0.169 nan 8.290 nan 0.000 0.554 299 L N 1.153 122.399 121.223 0.038 0.000 2.083 299 L HA 0.028 4.368 4.340 0.000 0.000 0.209 299 L C 2.312 179.218 176.870 0.060 0.000 1.083 299 L CA 1.612 56.480 54.840 0.046 0.000 0.752 299 L CB -0.583 41.499 42.059 0.039 0.000 0.899 299 L HN 0.131 nan 8.230 nan 0.000 0.433 300 N N -0.626 118.108 118.700 0.055 0.000 2.188 300 N HA -0.140 4.600 4.740 0.000 0.000 0.184 300 N C 1.922 177.466 175.510 0.056 0.000 1.018 300 N CA 1.383 54.474 53.050 0.067 0.000 0.858 300 N CB -0.186 38.333 38.487 0.054 0.000 0.989 300 N HN 0.385 nan 8.380 nan 0.000 0.426 301 L N 0.916 122.160 121.223 0.036 0.000 2.027 301 L HA -0.068 4.272 4.340 0.000 0.000 0.206 301 L C 2.484 179.394 176.870 0.066 0.000 1.074 301 L CA 0.831 55.664 54.840 -0.012 0.000 0.745 301 L CB -0.504 41.505 42.059 -0.083 0.000 0.898 301 L HN 0.085 nan 8.230 nan 0.000 0.433 302 A N 0.195 123.099 122.820 0.141 0.000 1.927 302 A HA -0.306 4.014 4.320 0.000 0.000 0.220 302 A C 2.474 180.107 177.584 0.080 0.000 1.185 302 A CA 2.179 54.292 52.037 0.126 0.000 0.639 302 A CB -0.789 18.262 19.000 0.084 0.000 0.820 302 A HN 0.464 nan 8.150 nan 0.000 0.451 303 A N 0.036 122.896 122.820 0.068 0.000 1.898 303 A HA -0.066 4.254 4.320 0.000 0.000 0.216 303 A C 2.505 180.095 177.584 0.010 0.000 1.181 303 A CA 2.333 54.414 52.037 0.074 0.000 0.620 303 A CB -0.958 18.117 19.000 0.125 0.000 0.819 303 A HN 1.061 nan 8.150 nan 0.000 0.442 304 S N 0.083 115.706 115.700 -0.127 0.000 2.402 304 S HA -0.153 4.317 4.470 0.000 0.000 0.229 304 S C 1.365 175.820 174.600 -0.242 0.000 1.021 304 S CA 1.251 59.159 58.200 -0.487 0.000 0.974 304 S CB -0.433 62.322 63.200 -0.742 0.000 0.800 304 S HN 0.515 nan 8.310 nan 0.000 0.484 305 D N 1.894 122.257 120.400 -0.063 0.000 2.084 305 D HA -0.042 4.598 4.640 0.000 0.000 0.194 305 D C 2.217 178.612 176.300 0.159 0.000 0.990 305 D CA 1.165 55.207 54.000 0.071 0.000 0.826 305 D CB -0.693 40.225 40.800 0.197 0.000 0.971 305 D HN 0.306 nan 8.370 nan 0.000 0.453 306 V N 0.949 120.931 119.914 0.114 0.000 2.282 306 V HA -0.268 3.852 4.120 0.000 0.000 0.249 306 V C 2.657 178.838 176.094 0.146 0.000 1.057 306 V CA 2.062 64.431 62.300 0.115 0.000 1.032 306 V CB -0.675 31.194 31.823 0.076 0.000 0.645 306 V HN 0.201 nan 8.190 nan 0.000 0.447 307 S N -0.610 115.160 115.700 0.117 0.000 2.353 307 S HA -0.246 4.224 4.470 0.000 0.000 0.222 307 S C 2.108 176.815 174.600 0.178 0.000 1.035 307 S CA 2.486 60.801 58.200 0.193 0.000 1.025 307 S CB -0.494 62.808 63.200 0.171 0.000 0.902 307 S HN 0.718 nan 8.310 nan 0.000 0.440 308 T N 2.899 117.502 114.554 0.082 0.000 2.652 308 T HA -0.119 4.231 4.350 0.000 0.000 0.267 308 T C 1.738 176.530 174.700 0.154 0.000 1.039 308 T CA 1.582 63.740 62.100 0.097 0.000 1.153 308 T CB -0.682 68.216 68.868 0.050 0.000 0.863 308 T HN 0.339 nan 8.240 nan 0.000 0.428 309 L N 0.575 121.933 121.223 0.224 0.000 2.046 309 L HA -0.057 4.283 4.340 0.000 0.000 0.208 309 L C 2.165 179.010 176.870 -0.041 0.000 1.077 309 L CA 1.665 56.505 54.840 -0.000 0.000 0.747 309 L CB -1.031 40.949 42.059 -0.133 0.000 0.896 309 L HN 0.364 nan 8.230 nan 0.000 0.432 310 Y N 0.724 121.001 120.300 -0.039 0.000 2.089 310 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 310 Y C 2.670 178.565 175.900 -0.009 0.000 1.139 310 Y CA 2.085 60.173 58.100 -0.020 0.000 1.123 310 Y CB -0.579 37.892 38.460 0.018 0.000 0.980 310 Y HN 0.137 nan 8.280 nan 0.000 0.493 311 R N 0.138 120.455 120.500 -0.305 0.000 2.117 311 R HA -0.178 4.162 4.340 0.000 0.000 0.243 311 R C 2.364 178.524 176.300 -0.234 0.000 1.143 311 R CA 1.981 57.855 56.100 -0.376 0.000 0.968 311 R CB -0.594 29.635 30.300 -0.118 0.000 0.863 311 R HN 0.415 nan 8.270 nan 0.000 0.444 312 L N 0.217 121.351 121.223 -0.148 0.000 2.156 312 L HA -0.118 4.222 4.340 0.000 0.000 0.208 312 L C 2.242 178.995 176.870 -0.195 0.000 1.095 312 L CA 0.812 55.568 54.840 -0.139 0.000 0.770 312 L CB -0.230 41.765 42.059 -0.107 0.000 0.914 312 L HN 0.194 nan 8.230 nan 0.000 0.439 313 L N -0.692 120.401 121.223 -0.216 0.000 2.083 313 L HA -0.238 4.103 4.340 0.000 0.000 0.209 313 L C 2.462 179.327 176.870 -0.009 0.000 1.083 313 L CA 1.149 55.905 54.840 -0.140 0.000 0.752 313 L CB -0.344 41.694 42.059 -0.034 0.000 0.899 313 L HN 0.262 nan 8.230 nan 0.000 0.433 314 L N -0.577 120.575 121.223 -0.118 0.000 1.955 314 L HA -0.252 4.088 4.340 0.000 0.000 0.213 314 L C 2.818 179.670 176.870 -0.030 0.000 1.072 314 L CA 1.300 56.093 54.840 -0.080 0.000 0.755 314 L CB -0.582 41.331 42.059 -0.244 0.000 0.888 314 L HN 0.200 nan 8.230 nan 0.000 0.432 315 K N 0.131 120.483 120.400 -0.080 0.000 2.032 315 K HA -0.283 4.037 4.320 0.000 0.000 0.218 315 K C 2.078 178.656 176.600 -0.036 0.000 1.054 315 K CA 1.935 58.191 56.287 -0.052 0.000 0.941 315 K CB -0.922 31.540 32.500 -0.063 0.000 0.720 315 K HN 0.386 nan 8.250 nan 0.000 0.449 316 A N 0.835 123.609 122.820 -0.077 0.000 1.849 316 A HA -0.224 4.096 4.320 0.000 0.000 0.217 316 A C 2.258 179.797 177.584 -0.075 0.000 1.202 316 A CA 1.946 53.916 52.037 -0.113 0.000 0.629 316 A CB -1.032 17.828 19.000 -0.235 0.000 0.834 316 A HN 0.309 nan 8.150 nan 0.000 0.447 317 Y N -0.935 119.388 120.300 0.038 0.000 2.092 317 Y HA -0.078 4.472 4.550 0.000 0.000 0.282 317 Y C 2.466 178.374 175.900 0.014 0.000 1.126 317 Y CA 1.764 59.888 58.100 0.040 0.000 1.111 317 Y CB -0.479 38.005 38.460 0.041 0.000 0.987 317 Y HN 0.284 nan 8.280 nan 0.000 0.489 318 R N 0.775 121.382 120.500 0.178 0.000 2.369 318 R HA -0.097 4.243 4.340 0.000 0.000 0.200 318 R C 0.028 176.357 176.300 0.049 0.000 1.046 318 R CA 1.206 57.357 56.100 0.086 0.000 1.057 318 R CB -0.150 30.179 30.300 0.049 0.000 0.888 318 R HN 0.474 nan 8.270 nan 0.000 0.474 319 E N -2.363 117.863 120.200 0.044 0.000 2.662 319 E HA 0.099 4.449 4.350 0.000 0.000 0.187 319 E C 0.073 176.683 176.600 0.017 0.000 0.924 319 E CA 0.301 56.714 56.400 0.022 0.000 1.330 319 E CB 1.254 30.958 29.700 0.007 0.000 1.136 319 E HN 0.360 nan 8.360 nan 0.000 0.569 320 G N 2.490 111.304 108.800 0.022 0.000 2.258 320 G HA2 -0.337 3.623 3.960 0.000 0.000 0.274 320 G HA3 -0.337 3.623 3.960 0.000 0.000 0.274 320 G C 0.562 175.460 174.900 -0.002 0.000 1.021 320 G CA 0.389 45.495 45.100 0.011 0.000 0.798 320 G HN 0.063 nan 8.290 nan 0.000 0.507 321 R N 0.351 120.843 120.500 -0.013 0.000 3.081 321 R HA 0.234 4.574 4.340 0.000 0.000 0.280 321 R C 1.996 178.278 176.300 -0.030 0.000 1.372 321 R CA 0.233 56.323 56.100 -0.017 0.000 1.242 321 R CB -0.254 30.034 30.300 -0.020 0.000 1.316 321 R HN 0.383 nan 8.270 nan 0.000 0.585 322 G N 1.896 110.681 108.800 -0.025 0.000 2.601 322 G HA2 -0.276 3.684 3.960 0.000 0.000 0.214 322 G HA3 -0.276 3.684 3.960 0.000 0.000 0.214 322 G C 1.323 176.221 174.900 -0.002 0.000 1.132 322 G CA 0.462 45.552 45.100 -0.017 0.000 0.761 322 G HN 0.471 nan 8.290 nan 0.000 0.550 323 E N 0.346 120.547 120.200 0.001 0.000 2.122 323 E HA 0.006 4.356 4.350 0.000 0.000 0.190 323 E C 2.270 178.877 176.600 0.012 0.000 0.977 323 E CA 0.003 56.410 56.400 0.013 0.000 0.820 323 E CB -0.619 29.089 29.700 0.012 0.000 0.770 323 E HN 0.426 nan 8.360 nan 0.000 0.462 324 L N 0.849 122.070 121.223 -0.004 0.000 2.351 324 L HA -0.129 4.211 4.340 0.000 0.000 0.220 324 L C 2.477 179.358 176.870 0.017 0.000 1.127 324 L CA 0.690 55.530 54.840 0.001 0.000 0.786 324 L CB -0.383 41.666 42.059 -0.017 0.000 0.914 324 L HN 0.146 nan 8.230 nan 0.000 0.443 325 L N -0.801 120.424 121.223 0.005 0.000 2.465 325 L HA -0.119 4.221 4.340 0.000 0.000 0.224 325 L C 2.222 179.212 176.870 0.201 0.000 1.145 325 L CA 0.549 55.427 54.840 0.064 0.000 0.834 325 L CB -0.276 41.759 42.059 -0.041 0.000 0.944 325 L HN 0.294 nan 8.230 nan 0.000 0.451 326 E N 0.191 120.459 120.200 0.114 0.000 2.208 326 E HA -0.155 4.195 4.350 0.000 0.000 0.193 326 E C 1.732 178.400 176.600 0.113 0.000 0.988 326 E CA 0.614 57.074 56.400 0.098 0.000 0.828 326 E CB 0.050 29.782 29.700 0.053 0.000 0.763 326 E HN 0.448 nan 8.360 nan 0.000 0.478 327 R N -0.188 120.377 120.500 0.108 0.000 2.310 327 R HA -0.016 4.324 4.340 0.000 0.000 0.202 327 R C 1.577 177.949 176.300 0.120 0.000 0.933 327 R CA -0.008 56.144 56.100 0.086 0.000 1.054 327 R CB -0.093 30.238 30.300 0.051 0.000 0.985 327 R HN 0.215 nan 8.270 nan 0.000 0.489 328 Y N 1.113 121.457 120.300 0.074 0.000 2.053 328 Y HA -0.307 4.243 4.550 0.000 0.000 0.277 328 Y C 2.125 178.069 175.900 0.073 0.000 1.159 328 Y CA 1.967 60.123 58.100 0.093 0.000 1.125 328 Y CB -0.348 38.252 38.460 0.232 0.000 0.969 328 Y HN -0.063 nan 8.280 nan 0.000 0.492 329 S N 0.571 116.266 115.700 -0.009 0.000 2.351 329 S HA -0.258 4.212 4.470 0.000 0.000 0.220 329 S C 2.301 176.826 174.600 -0.125 0.000 1.035 329 S CA 1.430 59.555 58.200 -0.125 0.000 1.031 329 S CB -1.143 62.076 63.200 0.033 0.000 0.928 329 S HN 0.669 nan 8.310 nan 0.000 0.433 330 A N 1.326 124.119 122.820 -0.045 0.000 1.948 330 A HA -0.121 4.199 4.320 0.000 0.000 0.220 330 A C 2.076 179.622 177.584 -0.063 0.000 1.177 330 A CA 1.451 53.467 52.037 -0.034 0.000 0.636 330 A CB -0.823 18.173 19.000 -0.008 0.000 0.815 330 A HN 0.510 nan 8.150 nan 0.000 0.449 331 I N -0.745 119.770 120.570 -0.091 0.000 2.133 331 I HA -0.303 3.867 4.170 0.000 0.000 0.238 331 I C 2.568 178.591 176.117 -0.157 0.000 1.074 331 I CA 1.337 62.577 61.300 -0.100 0.000 1.342 331 I CB -0.763 37.187 38.000 -0.083 0.000 1.053 331 I HN 0.374 nan 8.210 nan 0.000 0.404 332 C N 0.936 120.071 119.300 -0.275 0.000 2.413 332 C HA -0.145 4.315 4.460 0.000 0.000 0.276 332 C C 2.790 177.640 174.990 -0.234 0.000 1.236 332 C CA 0.511 59.347 59.018 -0.302 0.000 1.735 332 C CB -1.129 26.332 27.740 -0.465 0.000 2.031 332 C HN 0.462 nan 8.230 nan 0.000 0.474 333 L N 0.236 121.343 121.223 -0.193 0.000 2.129 333 L HA -0.204 4.136 4.340 0.000 0.000 0.212 333 L C 2.906 179.768 176.870 -0.013 0.000 1.087 333 L CA 1.497 56.261 54.840 -0.127 0.000 0.757 333 L CB -0.571 41.472 42.059 -0.028 0.000 0.896 333 L HN 0.392 nan 8.230 nan 0.000 0.434 334 R N -0.615 119.877 120.500 -0.014 0.000 2.115 334 R HA -0.151 4.189 4.340 0.000 0.000 0.230 334 R C 2.371 178.678 176.300 0.011 0.000 1.111 334 R CA 1.106 57.223 56.100 0.028 0.000 0.976 334 R CB -0.163 30.136 30.300 -0.002 0.000 0.870 334 R HN 0.298 nan 8.270 nan 0.000 0.445 335 R N 0.636 121.100 120.500 -0.060 0.000 2.127 335 R HA 0.052 4.392 4.340 0.000 0.000 0.217 335 R C 2.017 178.248 176.300 -0.115 0.000 1.074 335 R CA 0.611 56.667 56.100 -0.074 0.000 0.991 335 R CB 0.064 30.294 30.300 -0.117 0.000 0.895 335 R HN 0.125 nan 8.270 nan 0.000 0.450 336 I N -0.572 119.869 120.570 -0.214 0.000 2.202 336 I HA -0.260 3.910 4.170 0.000 0.000 0.242 336 I C 1.642 177.587 176.117 -0.286 0.000 1.091 336 I CA 1.380 62.454 61.300 -0.376 0.000 1.368 336 I CB -0.282 37.365 38.000 -0.588 0.000 1.058 336 I HN 0.308 nan 8.210 nan 0.000 0.410 337 W N 1.423 122.638 121.300 -0.142 0.000 2.363 337 W HA -0.154 4.506 4.660 0.000 0.000 0.296 337 W C 2.601 179.090 176.519 -0.049 0.000 1.212 337 W CA 0.742 58.018 57.345 -0.115 0.000 1.260 337 W CB -0.051 29.318 29.460 -0.151 0.000 1.131 337 W HN -0.039 nan 8.180 nan 0.000 0.530 338 K N -0.207 120.304 120.400 0.185 0.000 2.097 338 K HA -0.106 4.214 4.320 0.000 0.000 0.205 338 K C 2.205 178.901 176.600 0.160 0.000 1.050 338 K CA 1.260 57.634 56.287 0.144 0.000 0.938 338 K CB -0.421 32.126 32.500 0.077 0.000 0.718 338 K HN 0.101 nan 8.250 nan 0.000 0.442 339 A N 1.626 124.502 122.820 0.093 0.000 1.898 339 A HA -0.155 4.165 4.320 0.000 0.000 0.216 339 A C 1.893 179.572 177.584 0.158 0.000 1.181 339 A CA 1.258 53.363 52.037 0.114 0.000 0.620 339 A CB -0.204 18.795 19.000 -0.001 0.000 0.819 339 A HN 0.149 nan 8.150 nan 0.000 0.442 340 E N -0.209 120.052 120.200 0.103 0.000 2.077 340 E HA -0.208 4.142 4.350 0.000 0.000 0.193 340 E C 2.169 178.959 176.600 0.317 0.000 0.989 340 E CA 1.093 57.584 56.400 0.152 0.000 0.800 340 E CB -0.400 29.353 29.700 0.088 0.000 0.746 340 E HN 0.643 nan 8.360 nan 0.000 0.452 341 R N -0.035 120.673 120.500 0.347 0.000 2.073 341 R HA -0.151 4.189 4.340 0.000 0.000 0.234 341 R C 2.350 178.976 176.300 0.543 0.000 1.134 341 R CA 1.300 57.661 56.100 0.436 0.000 0.952 341 R CB -0.421 30.067 30.300 0.314 0.000 0.850 341 R HN 0.148 nan 8.270 nan 0.000 0.433 342 F N 1.195 121.307 119.950 0.269 0.000 2.171 342 F HA -0.093 4.434 4.527 0.000 0.000 0.300 342 F C 2.144 178.106 175.800 0.270 0.000 1.090 342 F CA 1.605 59.746 58.000 0.236 0.000 1.293 342 F CB -0.279 38.791 39.000 0.117 0.000 1.013 342 F HN -0.047 nan 8.300 nan 0.000 0.486 343 S N -0.632 115.095 115.700 0.046 0.000 2.406 343 S HA -0.185 4.285 4.470 0.000 0.000 0.228 343 S C 1.557 176.134 174.600 -0.039 0.000 1.020 343 S CA 0.989 59.123 58.200 -0.110 0.000 0.965 343 S CB -0.822 62.380 63.200 0.003 0.000 0.798 343 S HN 0.738 nan 8.310 nan 0.000 0.488 344 W N 1.001 122.324 121.300 0.038 0.000 2.388 344 W HA -0.076 4.584 4.660 0.000 0.000 0.294 344 W C 1.846 178.412 176.519 0.080 0.000 1.212 344 W CA 0.741 58.157 57.345 0.118 0.000 1.271 344 W CB -0.541 29.044 29.460 0.209 0.000 1.126 344 W HN 0.389 nan 8.180 nan 0.000 0.535 345 W N 1.030 122.113 121.300 -0.362 0.000 2.378 345 W HA -0.219 4.441 4.660 0.000 0.000 0.313 345 W C 2.330 178.493 176.519 -0.594 0.000 1.197 345 W CA 2.651 59.594 57.345 -0.670 0.000 1.304 345 W CB -0.700 28.620 29.460 -0.234 0.000 1.148 345 W HN -0.231 nan 8.180 nan 0.000 0.494 346 M N 0.167 119.471 119.600 -0.493 0.000 2.108 346 M HA -0.208 4.272 4.480 0.000 0.000 0.261 346 M C 1.845 177.814 176.300 -0.550 0.000 1.066 346 M CA 2.277 57.199 55.300 -0.630 0.000 1.107 346 M CB -1.894 30.359 32.600 -0.578 0.000 1.356 346 M HN -0.007 nan 8.290 nan 0.000 0.406 347 T N 0.824 115.121 114.554 -0.428 0.000 2.746 347 T HA -0.112 4.238 4.350 0.000 0.000 0.267 347 T C 1.988 176.628 174.700 -0.099 0.000 1.039 347 T CA 2.069 64.022 62.100 -0.246 0.000 1.142 347 T CB -0.333 68.266 68.868 -0.447 0.000 0.866 347 T HN 0.618 nan 8.240 nan 0.000 0.444 348 S N 1.836 117.310 115.700 -0.376 0.000 2.383 348 S HA -0.095 4.375 4.470 0.000 0.000 0.227 348 S C 2.266 176.691 174.600 -0.293 0.000 1.026 348 S CA 1.284 59.315 58.200 -0.281 0.000 0.981 348 S CB -0.821 61.909 63.200 -0.784 0.000 0.818 348 S HN 0.482 nan 8.310 nan 0.000 0.472 349 V N -0.978 118.564 119.914 -0.619 0.000 3.129 349 V HA 0.316 4.436 4.120 0.000 0.000 0.259 349 V C 2.012 177.905 176.094 -0.335 0.000 1.116 349 V CA 0.821 62.788 62.300 -0.555 0.000 1.127 349 V CB -0.860 30.407 31.823 -0.927 0.000 0.742 349 V HN 0.487 nan 8.190 nan 0.000 0.474 350 L N -1.018 120.033 121.223 -0.285 0.000 2.470 350 L HA 0.363 4.703 4.340 0.000 0.000 0.219 350 L C 0.984 177.726 176.870 -0.214 0.000 1.071 350 L CA 0.199 54.912 54.840 -0.211 0.000 0.850 350 L CB -0.120 41.755 42.059 -0.306 0.000 1.040 350 L HN 0.392 nan 8.230 nan 0.000 0.475 351 H N -0.612 118.337 119.070 -0.201 0.000 2.495 351 H HA 0.341 4.897 4.556 0.000 0.000 0.350 351 H C -0.144 175.071 175.328 -0.189 0.000 1.202 351 H CA -0.569 55.269 56.048 -0.351 0.000 1.322 351 H CB 0.904 30.098 29.762 -0.947 0.000 1.544 351 H HN -0.146 nan 8.280 nan 0.000 0.565 352 R N 2.183 122.590 120.500 -0.154 0.000 2.207 352 R HA 0.234 4.574 4.340 0.000 0.000 0.334 352 R C -1.321 174.950 176.300 -0.048 0.000 1.013 352 R CA -0.413 55.687 56.100 -0.001 0.000 0.858 352 R CB 0.089 30.391 30.300 0.004 0.000 1.094 352 R HN 0.364 nan 8.270 nan 0.000 0.457 353 F N 5.195 125.237 119.950 0.152 0.000 2.399 353 F HA 0.460 4.987 4.527 0.000 0.000 0.328 353 F C -1.377 174.528 175.800 0.175 0.000 1.084 353 F CA -2.208 55.936 58.000 0.240 0.000 1.053 353 F CB 1.028 40.165 39.000 0.229 0.000 1.209 353 F HN 0.457 nan 8.300 nan 0.000 0.502 354 P HA 0.124 nan 4.420 nan 0.000 0.281 354 P C -0.698 176.721 177.300 0.199 0.000 1.249 354 P CA -0.159 63.076 63.100 0.224 0.000 0.810 354 P CB 0.956 32.770 31.700 0.191 0.000 1.008 355 D N -2.376 118.113 120.400 0.148 0.000 2.911 355 D HA -0.135 4.505 4.640 0.000 0.000 0.227 355 D C 0.135 176.510 176.300 0.124 0.000 1.164 355 D CA 1.161 55.233 54.000 0.121 0.000 0.782 355 D CB -1.892 38.972 40.800 0.108 0.000 1.094 355 D HN 0.433 nan 8.370 nan 0.000 0.425 356 T N 0.959 115.600 114.554 0.144 0.000 2.832 356 T HA 0.286 4.636 4.350 0.000 0.000 0.296 356 T C 0.129 174.895 174.700 0.111 0.000 0.968 356 T CA -0.582 61.599 62.100 0.134 0.000 1.107 356 T CB 1.147 70.113 68.868 0.163 0.000 0.916 356 T HN 0.187 nan 8.240 nan 0.000 0.517 357 D N 3.532 123.998 120.400 0.110 0.000 2.423 357 D HA 0.421 5.061 4.640 0.000 0.000 0.255 357 D C 1.447 177.816 176.300 0.115 0.000 1.174 357 D CA -0.261 53.805 54.000 0.110 0.000 1.008 357 D CB 0.453 41.323 40.800 0.117 0.000 1.101 357 D HN 0.472 nan 8.370 nan 0.000 0.516 358 A N 0.281 123.168 122.820 0.112 0.000 1.917 358 A HA -0.188 4.132 4.320 0.000 0.000 0.219 358 A C 2.023 179.668 177.584 0.102 0.000 1.182 358 A CA 1.494 53.588 52.037 0.096 0.000 0.633 358 A CB -1.241 17.816 19.000 0.094 0.000 0.819 358 A HN 0.614 nan 8.150 nan 0.000 0.448 359 F N 1.101 121.069 119.950 0.030 0.000 2.102 359 F HA -0.182 4.345 4.527 0.000 0.000 0.298 359 F C 2.674 178.491 175.800 0.028 0.000 1.105 359 F CA 2.036 60.053 58.000 0.028 0.000 1.239 359 F CB -0.195 38.819 39.000 0.024 0.000 0.991 359 F HN 0.214 nan 8.300 nan 0.000 0.474 360 S N 0.036 115.802 115.700 0.109 0.000 2.370 360 S HA -0.268 4.202 4.470 0.000 0.000 0.226 360 S C 1.980 176.551 174.600 -0.048 0.000 1.033 360 S CA 1.280 59.495 58.200 0.026 0.000 1.011 360 S CB -0.554 62.693 63.200 0.079 0.000 0.852 360 S HN 0.495 nan 8.310 nan 0.000 0.457 361 Q N 1.256 121.048 119.800 -0.014 0.000 2.084 361 Q HA -0.117 4.223 4.340 0.000 0.000 0.202 361 Q C 2.069 178.030 176.000 -0.064 0.000 0.978 361 Q CA 1.319 57.113 55.803 -0.014 0.000 0.844 361 Q CB -0.192 28.555 28.738 0.015 0.000 0.898 361 Q HN 0.308 nan 8.270 nan 0.000 0.426 362 R N 0.144 120.569 120.500 -0.126 0.000 2.092 362 R HA -0.016 4.324 4.340 0.000 0.000 0.231 362 R C 2.357 178.535 176.300 -0.203 0.000 1.119 362 R CA 0.582 56.588 56.100 -0.157 0.000 0.970 362 R CB -0.513 29.669 30.300 -0.198 0.000 0.864 362 R HN 0.335 nan 8.270 nan 0.000 0.440 363 I N 1.208 121.585 120.570 -0.322 0.000 2.226 363 I HA -0.263 3.908 4.170 0.000 0.000 0.245 363 I C 2.538 178.589 176.117 -0.110 0.000 1.100 363 I CA 1.231 62.381 61.300 -0.249 0.000 1.374 363 I CB -0.992 36.842 38.000 -0.276 0.000 1.057 363 I HN 0.283 nan 8.210 nan 0.000 0.413 364 Q N 0.353 120.091 119.800 -0.103 0.000 2.050 364 Q HA -0.241 4.099 4.340 0.000 0.000 0.202 364 Q C 2.191 178.138 176.000 -0.088 0.000 0.980 364 Q CA 1.534 57.279 55.803 -0.097 0.000 0.840 364 Q CB 0.083 28.774 28.738 -0.078 0.000 0.898 364 Q HN 0.437 nan 8.270 nan 0.000 0.424 365 Q N -0.468 119.303 119.800 -0.049 0.000 2.181 365 Q HA -0.119 4.221 4.340 0.000 0.000 0.205 365 Q C 1.969 177.979 176.000 0.016 0.000 0.980 365 Q CA 1.845 57.650 55.803 0.004 0.000 0.862 365 Q CB -0.335 28.439 28.738 0.060 0.000 0.905 365 Q HN 0.416 nan 8.270 nan 0.000 0.429 366 T N 1.085 115.645 114.554 0.010 0.000 2.985 366 T HA -0.053 4.297 4.350 0.000 0.000 0.266 366 T C 1.560 176.332 174.700 0.120 0.000 1.076 366 T CA 0.541 62.675 62.100 0.056 0.000 1.135 366 T CB 0.123 68.999 68.868 0.013 0.000 0.890 366 T HN 0.216 nan 8.240 nan 0.000 0.480 367 E N 1.280 121.545 120.200 0.108 0.000 2.031 367 E HA -0.034 4.316 4.350 0.000 0.000 0.193 367 E C 2.286 179.060 176.600 0.290 0.000 0.994 367 E CA 0.880 57.453 56.400 0.289 0.000 0.800 367 E CB -0.333 29.470 29.700 0.172 0.000 0.752 367 E HN 0.455 nan 8.360 nan 0.000 0.447 368 L N 0.704 121.897 121.223 -0.050 0.000 2.017 368 L HA -0.202 4.138 4.340 0.000 0.000 0.208 368 L C 2.624 179.385 176.870 -0.181 0.000 1.073 368 L CA 1.150 55.799 54.840 -0.317 0.000 0.745 368 L CB -0.395 41.040 42.059 -1.040 0.000 0.894 368 L HN 0.080 nan 8.230 nan 0.000 0.432 369 E N -0.117 120.068 120.200 -0.025 0.000 2.058 369 E HA -0.290 4.060 4.350 0.000 0.000 0.194 369 E C 2.037 178.744 176.600 0.179 0.000 0.997 369 E CA 1.762 58.284 56.400 0.204 0.000 0.801 369 E CB -0.394 29.448 29.700 0.236 0.000 0.746 369 E HN 0.483 nan 8.360 nan 0.000 0.450 370 Y N -0.911 119.430 120.300 0.069 0.000 2.163 370 Y HA -0.232 4.318 4.550 0.000 0.000 0.288 370 Y C 1.871 177.755 175.900 -0.027 0.000 1.136 370 Y CA 1.758 59.854 58.100 -0.007 0.000 1.147 370 Y CB -0.416 37.989 38.460 -0.092 0.000 0.987 370 Y HN 0.083 nan 8.280 nan 0.000 0.509 371 Y N 0.410 120.565 120.300 -0.240 0.000 2.181 371 Y HA -0.214 4.336 4.550 0.000 0.000 0.288 371 Y C 2.247 178.036 175.900 -0.184 0.000 1.146 371 Y CA 1.847 59.768 58.100 -0.299 0.000 1.164 371 Y CB -0.465 38.030 38.460 0.059 0.000 0.982 371 Y HN 0.129 nan 8.280 nan 0.000 0.515 372 L N -1.476 119.806 121.223 0.097 0.000 2.376 372 L HA -0.039 4.301 4.340 0.000 0.000 0.219 372 L C 2.167 179.064 176.870 0.045 0.000 1.133 372 L CA 1.013 55.908 54.840 0.092 0.000 0.816 372 L CB -0.514 41.638 42.059 0.155 0.000 0.933 372 L HN 0.252 nan 8.230 nan 0.000 0.449 373 G N -1.551 107.243 108.800 -0.010 0.000 3.126 373 G HA2 0.031 3.991 3.960 0.000 0.000 0.224 373 G HA3 0.031 3.991 3.960 0.000 0.000 0.224 373 G C 0.381 175.236 174.900 -0.074 0.000 1.142 373 G CA 0.113 45.208 45.100 -0.008 0.000 0.759 373 G HN 0.199 nan 8.290 nan 0.000 0.550 374 S N -0.582 115.005 115.700 -0.187 0.000 2.503 374 S HA 0.416 4.886 4.470 0.000 0.000 0.301 374 S C 0.829 175.351 174.600 -0.129 0.000 1.087 374 S CA -0.505 57.576 58.200 -0.199 0.000 1.042 374 S CB 1.804 64.743 63.200 -0.435 0.000 1.043 374 S HN 0.017 nan 8.310 nan 0.000 0.489 375 E N 2.812 122.970 120.200 -0.070 0.000 2.106 375 E HA -0.036 4.314 4.350 0.000 0.000 0.192 375 E C 2.174 178.748 176.600 -0.042 0.000 0.984 375 E CA 1.415 57.791 56.400 -0.039 0.000 0.806 375 E CB -0.619 29.071 29.700 -0.018 0.000 0.750 375 E HN 0.749 nan 8.360 nan 0.000 0.458 376 A N 1.113 123.902 122.820 -0.052 0.000 1.877 376 A HA -0.093 4.227 4.320 0.000 0.000 0.216 376 A C 2.499 180.056 177.584 -0.044 0.000 1.186 376 A CA 2.032 54.049 52.037 -0.032 0.000 0.620 376 A CB -1.159 17.836 19.000 -0.010 0.000 0.822 376 A HN 0.337 nan 8.150 nan 0.000 0.443 377 G N -0.224 108.487 108.800 -0.150 0.000 2.446 377 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 377 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 377 G C 1.533 176.465 174.900 0.054 0.000 1.168 377 G CA 1.061 46.097 45.100 -0.107 0.000 0.771 377 G HN 0.430 nan 8.290 nan 0.000 0.551 378 L N 0.626 121.841 121.223 -0.012 0.000 2.191 378 L HA -0.014 4.326 4.340 0.000 0.000 0.212 378 L C 3.284 180.160 176.870 0.010 0.000 1.103 378 L CA 0.766 55.617 54.840 0.019 0.000 0.769 378 L CB -0.208 41.855 42.059 0.007 0.000 0.908 378 L HN 0.329 nan 8.230 nan 0.000 0.438 379 A N -0.009 122.809 122.820 -0.003 0.000 1.930 379 A HA -0.162 4.158 4.320 0.000 0.000 0.215 379 A C 2.458 180.023 177.584 -0.033 0.000 1.176 379 A CA 1.718 53.747 52.037 -0.013 0.000 0.632 379 A CB -0.828 18.165 19.000 -0.012 0.000 0.819 379 A HN 0.479 nan 8.150 nan 0.000 0.445 380 T N -1.048 113.490 114.554 -0.026 0.000 2.759 380 T HA -0.134 4.216 4.350 0.000 0.000 0.269 380 T C 1.813 176.414 174.700 -0.165 0.000 1.042 380 T CA 1.652 63.706 62.100 -0.078 0.000 1.140 380 T CB -0.595 68.251 68.868 -0.037 0.000 0.864 380 T HN 0.343 nan 8.240 nan 0.000 0.455 381 I N 1.708 122.210 120.570 -0.114 0.000 2.233 381 I HA 0.001 4.171 4.170 0.000 0.000 0.243 381 I C 3.257 179.331 176.117 -0.071 0.000 1.093 381 I CA 0.964 62.227 61.300 -0.061 0.000 1.380 381 I CB -0.703 37.342 38.000 0.074 0.000 1.067 381 I HN 0.341 nan 8.210 nan 0.000 0.413 382 A N 1.658 124.463 122.820 -0.026 0.000 1.851 382 A HA -0.283 4.037 4.320 0.000 0.000 0.216 382 A C 2.237 179.802 177.584 -0.032 0.000 1.195 382 A CA 2.251 54.292 52.037 0.007 0.000 0.622 382 A CB -0.997 18.010 19.000 0.011 0.000 0.831 382 A HN 0.637 nan 8.150 nan 0.000 0.444 383 E N -0.647 119.506 120.200 -0.078 0.000 2.209 383 E HA -0.221 4.129 4.350 0.000 0.000 0.196 383 E C 1.575 178.066 176.600 -0.182 0.000 0.993 383 E CA 1.404 57.746 56.400 -0.096 0.000 0.819 383 E CB -0.381 29.268 29.700 -0.084 0.000 0.745 383 E HN 0.606 nan 8.360 nan 0.000 0.477 384 N N -0.323 118.162 118.700 -0.358 0.000 2.251 384 N HA -0.097 4.643 4.740 0.000 0.000 0.181 384 N C 1.568 176.684 175.510 -0.657 0.000 1.019 384 N CA 0.858 53.492 53.050 -0.694 0.000 0.862 384 N CB -0.255 37.384 38.487 -1.413 0.000 0.992 384 N HN 0.219 nan 8.380 nan 0.000 0.429 385 Y N 2.516 122.494 120.300 -0.536 0.000 2.145 385 Y HA -0.190 4.360 4.550 0.000 0.000 0.286 385 Y C 2.392 178.281 175.900 -0.019 0.000 1.145 385 Y CA 1.371 59.407 58.100 -0.106 0.000 1.148 385 Y CB -0.334 38.172 38.460 0.076 0.000 0.981 385 Y HN -0.102 nan 8.280 nan 0.000 0.507 386 V N -1.955 117.996 119.914 0.061 0.000 2.759 386 V HA 0.251 4.371 4.120 0.000 0.000 0.256 386 V C 0.941 177.010 176.094 -0.040 0.000 1.080 386 V CA 0.764 63.080 62.300 0.027 0.000 1.101 386 V CB -1.327 30.524 31.823 0.047 0.000 0.698 386 V HN 0.688 nan 8.190 nan 0.000 0.477 387 G N 0.074 108.827 108.800 -0.078 0.000 3.233 387 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 387 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 387 G C -1.059 173.824 174.900 -0.029 0.000 1.153 387 G CA -0.489 44.584 45.100 -0.045 0.000 0.853 387 G HN 0.384 nan 8.290 nan 0.000 0.582 388 L N 4.064 125.278 121.223 -0.016 0.000 2.467 388 L HA 0.452 4.792 4.340 0.000 0.000 0.270 388 L C -0.806 176.104 176.870 0.067 0.000 1.205 388 L CA -1.157 53.685 54.840 0.002 0.000 0.828 388 L CB -0.058 42.000 42.059 -0.002 0.000 1.101 388 L HN 0.560 nan 8.230 nan 0.000 0.479 389 P HA -0.063 nan 4.420 nan 0.000 0.266 389 P C -0.888 176.538 177.300 0.210 0.000 1.195 389 P CA 0.050 63.188 63.100 0.064 0.000 0.768 389 P CB 0.126 31.840 31.700 0.024 0.000 0.838 390 Y N 0.138 120.436 120.300 -0.005 0.000 2.425 390 Y HA 0.031 4.581 4.550 0.000 0.000 0.331 390 Y C 1.581 177.480 175.900 -0.000 0.000 1.157 390 Y CA -0.645 57.455 58.100 -0.000 0.000 1.372 390 Y CB 0.687 39.155 38.460 0.014 0.000 1.253 390 Y HN 0.438 nan 8.280 nan 0.000 0.536 391 E N 3.789 124.065 120.200 0.126 0.000 2.290 391 E HA 0.006 4.356 4.350 0.000 0.000 0.277 391 E C -0.612 176.026 176.600 0.063 0.000 1.035 391 E CA -0.778 55.661 56.400 0.065 0.000 0.873 391 E CB 0.638 30.350 29.700 0.020 0.000 1.029 391 E HN 0.512 nan 8.360 nan 0.000 0.419 392 E N 3.996 124.228 120.200 0.053 0.000 2.398 392 E HA 0.004 4.354 4.350 0.000 0.000 0.263 392 E C 1.117 177.732 176.600 0.026 0.000 1.046 392 E CA 0.152 56.578 56.400 0.044 0.000 0.908 392 E CB 0.887 30.607 29.700 0.034 0.000 0.963 392 E HN 0.602 nan 8.360 nan 0.000 0.431 393 I N 0.606 121.188 120.570 0.021 0.000 2.130 393 I HA -0.167 4.003 4.170 0.000 0.000 0.234 393 I C 1.448 177.570 176.117 0.007 0.000 1.067 393 I CA 1.149 62.456 61.300 0.011 0.000 1.339 393 I CB 0.055 38.056 38.000 0.002 0.000 1.073 393 I HN 0.498 nan 8.210 nan 0.000 0.405 394 E N 0.000 120.203 120.200 0.005 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.402 56.400 0.003 0.000 0.976 394 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440