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 2dds_1_B DATA FIRST_RESID 7 DATA SEQUENCE NDTLKVMTHN VYMLSTNLYP NWGQTERADL IGAADYIKNQ DVVILNEVFD DATA SEQUENCE NSASDRLLGN LKKEYPNQTA VLGRSSGSEW DKTLGNYSSS TPEDGGVAIV DATA SEQUENCE SKWPIAEKIQ YVFAKGCXXX XLSNKGFVYT KIKKNDRFVH VIGTHLQAEX DATA SEQUENCE XXXXXXSPAS VRTNQLKEIQ DFIKNKNIPN NEYVLIGGDM NVNKINAENN DATA SEQUENCE NDSEYASMFK TLNASVPSYT GHTATWDATT NSIAKYNFPD SPAEYLDYII DATA SEQUENCE ASKDHANPSY IENKVLQPKS PQWTVTSWFQ KYTYNDYSDH YPVEATISM 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 7 N HA 0.000 nan 4.740 nan 0.000 0.220 7 N C 0.000 175.501 175.510 -0.016 0.000 1.280 7 N CA 0.000 53.055 53.050 0.008 0.000 0.885 7 N CB 0.000 38.508 38.487 0.035 0.000 1.341 8 D N 1.848 122.242 120.400 -0.011 0.000 2.894 8 D HA 0.285 4.925 4.640 0.001 0.000 0.273 8 D C -0.769 175.512 176.300 -0.032 0.000 1.328 8 D CA 0.257 54.245 54.000 -0.021 0.000 0.845 8 D CB 0.706 41.505 40.800 -0.001 0.000 1.072 8 D HN 0.336 nan 8.370 nan 0.000 0.484 9 T N 0.658 115.193 114.554 -0.030 0.000 2.881 9 T HA 0.462 4.813 4.350 0.001 0.000 0.290 9 T C -0.872 173.808 174.700 -0.033 0.000 1.000 9 T CA -0.584 61.502 62.100 -0.024 0.000 0.978 9 T CB 1.972 70.848 68.868 0.012 0.000 0.997 9 T HN -0.044 nan 8.240 nan 0.000 0.443 10 L N 3.555 124.741 121.223 -0.060 0.000 2.313 10 L HA 0.667 5.008 4.340 0.001 0.000 0.283 10 L C -0.982 175.890 176.870 0.003 0.000 1.013 10 L CA -0.440 54.370 54.840 -0.050 0.000 0.816 10 L CB 0.903 42.887 42.059 -0.126 0.000 1.236 10 L HN 0.281 nan 8.230 nan 0.000 0.419 11 K N 5.026 125.458 120.400 0.053 0.000 2.339 11 K HA 0.623 4.944 4.320 0.001 0.000 0.264 11 K C -1.404 175.239 176.600 0.072 0.000 0.986 11 K CA -0.457 55.871 56.287 0.069 0.000 0.866 11 K CB 2.007 34.564 32.500 0.095 0.000 1.103 11 K HN 0.433 nan 8.250 nan 0.000 0.441 12 V N 3.885 123.830 119.914 0.051 0.000 2.656 12 V HA 0.511 4.632 4.120 0.001 0.000 0.307 12 V C -0.302 175.816 176.094 0.040 0.000 1.051 12 V CA -0.921 61.404 62.300 0.042 0.000 0.893 12 V CB 2.119 33.965 31.823 0.039 0.000 0.999 12 V HN 0.759 nan 8.190 nan 0.000 0.426 13 M N 3.263 122.875 119.600 0.020 0.000 2.535 13 M HA 0.723 5.204 4.480 0.001 0.000 0.314 13 M C -0.867 175.451 176.300 0.030 0.000 1.153 13 M CA -0.102 55.217 55.300 0.031 0.000 0.924 13 M CB 2.405 35.021 32.600 0.027 0.000 1.710 13 M HN 0.729 nan 8.290 nan 0.000 0.451 14 T N 2.485 117.073 114.554 0.056 0.000 2.886 14 T HA 0.468 4.819 4.350 0.001 0.000 0.292 14 T C -2.053 172.721 174.700 0.124 0.000 1.012 14 T CA -0.324 61.815 62.100 0.064 0.000 0.982 14 T CB 0.828 69.731 68.868 0.058 0.000 1.018 14 T HN 0.868 nan 8.240 nan 0.000 0.451 15 H N 4.107 123.164 119.070 -0.021 0.000 2.966 15 H HA 0.327 4.883 4.556 0.001 0.000 0.347 15 H C -0.943 174.330 175.328 -0.091 0.000 1.048 15 H CA -0.852 55.187 56.048 -0.014 0.000 1.295 15 H CB 1.132 30.940 29.762 0.076 0.000 1.744 15 H HN 0.521 nan 8.280 nan 0.000 0.513 16 N N 4.488 123.136 118.700 -0.086 0.000 2.401 16 N HA -0.001 4.739 4.740 0.001 0.000 0.255 16 N C 0.832 176.105 175.510 -0.395 0.000 1.110 16 N CA 0.022 52.860 53.050 -0.352 0.000 0.949 16 N CB 1.242 39.309 38.487 -0.700 0.000 1.110 16 N HN 0.509 nan 8.380 nan 0.000 0.490 17 V N 2.678 122.366 119.914 -0.376 0.000 3.633 17 V HA 0.152 4.272 4.120 0.001 0.000 0.283 17 V C 0.472 176.517 176.094 -0.081 0.000 1.305 17 V CA -0.354 61.743 62.300 -0.338 0.000 1.153 17 V CB -1.883 29.776 31.823 -0.274 0.000 0.950 17 V HN 0.672 nan 8.190 nan 0.000 0.432 18 Y N 1.072 121.249 120.300 -0.205 0.000 3.001 18 Y HA -0.270 4.280 4.550 0.001 0.000 0.199 18 Y C 0.365 176.193 175.900 -0.120 0.000 1.320 18 Y CA 0.438 58.451 58.100 -0.145 0.000 0.974 18 Y CB -1.344 37.008 38.460 -0.180 0.000 1.291 18 Y HN 0.514 nan 8.280 nan 0.000 0.465 19 M N 3.737 123.251 119.600 -0.144 0.000 3.145 19 M HA 0.271 4.752 4.480 0.001 0.000 0.254 19 M C -0.156 176.145 176.300 0.002 0.000 1.264 19 M CA -0.272 54.957 55.300 -0.118 0.000 1.293 19 M CB 0.051 32.606 32.600 -0.076 0.000 1.170 19 M HN 0.181 nan 8.290 nan 0.000 0.572 20 L N 0.336 121.484 121.223 -0.124 0.000 2.482 20 L HA 0.122 4.462 4.340 0.001 0.000 0.273 20 L C 1.183 178.134 176.870 0.134 0.000 1.228 20 L CA -0.017 54.843 54.840 0.033 0.000 0.827 20 L CB 0.483 42.420 42.059 -0.203 0.000 1.099 20 L HN 0.458 nan 8.230 nan 0.000 0.494 21 S N 0.041 115.843 115.700 0.169 0.000 2.546 21 S HA -0.020 4.451 4.470 0.001 0.000 0.290 21 S C 1.315 176.014 174.600 0.165 0.000 1.290 21 S CA -0.167 58.120 58.200 0.145 0.000 1.069 21 S CB 0.615 63.873 63.200 0.096 0.000 0.846 21 S HN 0.771 nan 8.310 nan 0.000 0.495 22 T N 2.342 116.971 114.554 0.124 0.000 3.072 22 T HA -0.023 4.328 4.350 0.001 0.000 0.266 22 T C 1.219 175.969 174.700 0.084 0.000 1.127 22 T CA 1.174 63.346 62.100 0.120 0.000 1.107 22 T CB -0.602 68.320 68.868 0.090 0.000 0.910 22 T HN 0.749 nan 8.240 nan 0.000 0.513 23 N N 0.486 119.224 118.700 0.062 0.000 2.409 23 N HA 0.209 4.950 4.740 0.001 0.000 0.179 23 N C 1.464 176.968 175.510 -0.010 0.000 1.032 23 N CA 0.526 53.592 53.050 0.027 0.000 0.898 23 N CB -0.046 38.454 38.487 0.021 0.000 0.971 23 N HN 0.358 nan 8.380 nan 0.000 0.441 24 L N -1.311 119.903 121.223 -0.014 0.000 2.500 24 L HA 0.157 4.497 4.340 0.001 0.000 0.219 24 L C -0.360 176.259 176.870 -0.418 0.000 1.057 24 L CA 0.334 55.062 54.840 -0.185 0.000 0.854 24 L CB 0.426 42.403 42.059 -0.137 0.000 1.078 24 L HN 0.106 nan 8.230 nan 0.000 0.480 25 Y N -0.445 119.918 120.300 0.105 0.000 2.662 25 Y HA 0.292 4.842 4.550 0.001 0.000 0.358 25 Y C -1.926 174.050 175.900 0.127 0.000 1.041 25 Y CA -1.892 56.305 58.100 0.162 0.000 1.184 25 Y CB 0.541 39.179 38.460 0.298 0.000 1.114 25 Y HN -0.091 nan 8.280 nan 0.000 0.650 26 P HA -0.090 nan 4.420 nan 0.000 0.220 26 P C -0.150 177.204 177.300 0.090 0.000 1.148 26 P CA 1.482 64.644 63.100 0.103 0.000 0.803 26 P CB 0.316 32.054 31.700 0.063 0.000 0.782 27 N N -1.915 116.812 118.700 0.045 0.000 2.546 27 N HA 0.129 4.869 4.740 0.001 0.000 0.286 27 N C -0.276 175.178 175.510 -0.093 0.000 1.259 27 N CA -0.250 52.776 53.050 -0.041 0.000 0.939 27 N CB -0.175 38.218 38.487 -0.158 0.000 1.243 27 N HN 0.188 nan 8.380 nan 0.000 0.511 28 W N 0.019 121.402 121.300 0.138 0.000 2.966 28 W HA 0.250 4.911 4.660 0.000 0.000 0.406 28 W C 1.122 177.692 176.519 0.086 0.000 1.027 28 W CA -0.597 56.833 57.345 0.142 0.000 1.930 28 W CB 0.796 30.277 29.460 0.036 0.000 1.144 28 W HN 0.211 nan 8.180 nan 0.000 0.626 29 G N 1.488 110.464 108.800 0.294 0.000 2.283 29 G HA2 -0.432 3.529 3.960 0.001 0.000 0.280 29 G HA3 -0.432 3.529 3.960 0.001 0.000 0.280 29 G C 0.821 175.654 174.900 -0.113 0.000 1.029 29 G CA 0.816 45.959 45.100 0.071 0.000 0.840 29 G HN 0.342 nan 8.290 nan 0.000 0.505 30 Q N -0.608 119.190 119.800 -0.004 0.000 2.061 30 Q HA -0.055 4.285 4.340 0.001 0.000 0.204 30 Q C 2.860 178.827 176.000 -0.054 0.000 0.984 30 Q CA 2.451 58.230 55.803 -0.041 0.000 0.846 30 Q CB -0.459 28.288 28.738 0.014 0.000 0.902 30 Q HN 0.559 nan 8.270 nan 0.000 0.421 31 T N 0.334 114.876 114.554 -0.019 0.000 2.674 31 T HA -0.196 4.154 4.350 0.001 0.000 0.265 31 T C 1.665 176.346 174.700 -0.032 0.000 1.039 31 T CA 1.496 63.589 62.100 -0.013 0.000 1.150 31 T CB -0.244 68.631 68.868 0.011 0.000 0.864 31 T HN 0.406 nan 8.240 nan 0.000 0.427 32 E N 0.743 120.915 120.200 -0.047 0.000 2.110 32 E HA -0.121 4.229 4.350 0.001 0.000 0.193 32 E C 2.381 178.909 176.600 -0.121 0.000 0.988 32 E CA 0.842 57.209 56.400 -0.055 0.000 0.804 32 E CB 0.036 29.724 29.700 -0.020 0.000 0.745 32 E HN 0.336 nan 8.360 nan 0.000 0.458 33 R N -0.233 120.122 120.500 -0.243 0.000 2.189 33 R HA -0.039 4.301 4.340 0.001 0.000 0.223 33 R C 2.260 178.524 176.300 -0.060 0.000 1.092 33 R CA 0.726 56.687 56.100 -0.231 0.000 0.989 33 R CB -0.111 29.966 30.300 -0.370 0.000 0.876 33 R HN 0.156 nan 8.270 nan 0.000 0.457 34 A N 1.333 124.119 122.820 -0.056 0.000 1.930 34 A HA -0.172 4.148 4.320 0.001 0.000 0.217 34 A C 1.408 178.991 177.584 -0.002 0.000 1.175 34 A CA 1.605 53.627 52.037 -0.024 0.000 0.627 34 A CB -0.176 18.810 19.000 -0.023 0.000 0.815 34 A HN 0.125 nan 8.150 nan 0.000 0.443 35 D N -0.002 120.400 120.400 0.003 0.000 2.123 35 D HA -0.043 4.598 4.640 0.001 0.000 0.200 35 D C 2.016 178.350 176.300 0.057 0.000 0.976 35 D CA 0.818 54.831 54.000 0.023 0.000 0.831 35 D CB -0.307 40.506 40.800 0.023 0.000 0.974 35 D HN 0.426 nan 8.370 nan 0.000 0.469 36 L N 0.428 121.702 121.223 0.084 0.000 2.017 36 L HA -0.120 4.220 4.340 0.001 0.000 0.208 36 L C 2.512 179.550 176.870 0.281 0.000 1.073 36 L CA 0.860 55.822 54.840 0.204 0.000 0.745 36 L CB -0.370 41.814 42.059 0.208 0.000 0.894 36 L HN 0.016 nan 8.230 nan 0.000 0.432 37 I N -0.035 120.657 120.570 0.203 0.000 2.226 37 I HA -0.196 3.975 4.170 0.001 0.000 0.245 37 I C 2.616 178.688 176.117 -0.076 0.000 1.100 37 I CA 1.395 62.708 61.300 0.022 0.000 1.374 37 I CB -0.813 37.213 38.000 0.044 0.000 1.057 37 I HN 0.281 nan 8.210 nan 0.000 0.413 38 G N 0.351 109.140 108.800 -0.018 0.000 2.448 38 G HA2 -0.181 3.779 3.960 0.001 0.000 0.219 38 G HA3 -0.181 3.779 3.960 0.001 0.000 0.219 38 G C 1.579 176.461 174.900 -0.031 0.000 1.127 38 G CA 0.819 45.901 45.100 -0.029 0.000 0.766 38 G HN 0.511 nan 8.290 nan 0.000 0.552 39 A N -0.303 122.517 122.820 -0.000 0.000 2.348 39 A HA 0.761 5.081 4.320 0.001 0.000 0.224 39 A C 1.412 179.003 177.584 0.011 0.000 1.227 39 A CA 0.777 52.820 52.037 0.010 0.000 0.885 39 A CB -0.034 18.994 19.000 0.045 0.000 0.933 39 A HN 0.675 nan 8.150 nan 0.000 0.506 40 A N 0.241 123.041 122.820 -0.033 0.000 2.445 40 A HA 0.340 4.660 4.320 0.001 0.000 0.242 40 A C 0.603 178.113 177.584 -0.123 0.000 1.075 40 A CA 0.092 52.103 52.037 -0.044 0.000 0.777 40 A CB 0.204 19.037 19.000 -0.279 0.000 1.013 40 A HN 0.282 nan 8.150 nan 0.000 0.493 41 D N 0.354 120.759 120.400 0.009 0.000 2.149 41 D HA -0.131 4.509 4.640 0.001 0.000 0.201 41 D C 1.621 177.906 176.300 -0.024 0.000 0.972 41 D CA 2.098 56.100 54.000 0.003 0.000 0.835 41 D CB -0.297 40.545 40.800 0.070 0.000 0.966 41 D HN 0.851 nan 8.370 nan 0.000 0.476 42 Y N 0.537 120.826 120.300 -0.020 0.000 2.256 42 Y HA -0.077 4.473 4.550 0.001 0.000 0.288 42 Y C 1.919 177.798 175.900 -0.035 0.000 1.155 42 Y CA 0.808 58.886 58.100 -0.036 0.000 1.203 42 Y CB -0.687 37.730 38.460 -0.070 0.000 0.980 42 Y HN -0.043 nan 8.280 nan 0.000 0.530 43 I N 0.411 120.463 120.570 -0.863 0.000 3.684 43 I HA 0.035 4.205 4.170 0.001 0.000 0.304 43 I C 0.370 176.419 176.117 -0.112 0.000 1.278 43 I CA 0.090 61.051 61.300 -0.565 0.000 1.272 43 I CB -0.208 37.311 38.000 -0.801 0.000 1.029 43 I HN 0.149 nan 8.210 nan 0.000 0.458 44 K N 1.134 121.491 120.400 -0.071 0.000 2.098 44 K HA 0.238 4.559 4.320 0.001 0.000 0.244 44 K C 0.392 177.033 176.600 0.068 0.000 1.014 44 K CA -0.514 55.786 56.287 0.022 0.000 0.917 44 K CB 0.392 32.866 32.500 -0.042 0.000 1.072 44 K HN 0.088 nan 8.250 nan 0.000 0.477 45 N N 0.487 119.215 118.700 0.047 0.000 2.782 45 N HA -0.159 4.582 4.740 0.001 0.000 0.251 45 N C -0.843 174.744 175.510 0.129 0.000 1.101 45 N CA 0.980 54.064 53.050 0.057 0.000 0.764 45 N CB -0.800 37.711 38.487 0.040 0.000 1.122 45 N HN 0.538 nan 8.380 nan 0.000 0.561 46 Q N 0.190 120.138 119.800 0.247 0.000 2.204 46 Q HA 0.340 4.680 4.340 0.001 0.000 0.254 46 Q C 0.998 177.195 176.000 0.328 0.000 0.981 46 Q CA -0.417 55.526 55.803 0.233 0.000 0.897 46 Q CB 1.085 29.904 28.738 0.135 0.000 1.273 46 Q HN 0.005 nan 8.270 nan 0.000 0.464 47 D N -0.472 120.090 120.400 0.270 0.000 2.262 47 D HA 0.091 4.732 4.640 0.001 0.000 0.212 47 D C 0.043 176.534 176.300 0.319 0.000 0.964 47 D CA 0.874 55.109 54.000 0.392 0.000 0.875 47 D CB 0.956 41.974 40.800 0.364 0.000 0.996 47 D HN 0.135 nan 8.370 nan 0.000 0.497 48 V N 0.965 120.964 119.914 0.141 0.000 2.888 48 V HA 0.367 4.487 4.120 0.001 0.000 0.309 48 V C -0.484 175.547 176.094 -0.104 0.000 1.114 48 V CA -0.854 61.460 62.300 0.023 0.000 0.940 48 V CB 2.995 34.848 31.823 0.051 0.000 1.021 48 V HN -0.275 nan 8.190 nan 0.000 0.426 49 V N 5.008 124.788 119.914 -0.224 0.000 2.531 49 V HA 0.544 4.664 4.120 0.001 0.000 0.301 49 V C -0.429 175.589 176.094 -0.127 0.000 1.034 49 V CA -0.401 61.763 62.300 -0.227 0.000 0.865 49 V CB 1.916 33.475 31.823 -0.440 0.000 0.995 49 V HN 0.711 nan 8.190 nan 0.000 0.424 50 I N 5.668 126.205 120.570 -0.055 0.000 2.353 50 I HA 0.457 4.628 4.170 0.001 0.000 0.293 50 I C -0.544 175.557 176.117 -0.027 0.000 0.992 50 I CA -0.307 60.980 61.300 -0.021 0.000 1.268 50 I CB 1.359 39.368 38.000 0.016 0.000 1.387 50 I HN 0.344 nan 8.210 nan 0.000 0.478 51 L N 6.670 127.866 121.223 -0.045 0.000 2.329 51 L HA 0.519 4.859 4.340 0.001 0.000 0.279 51 L C -0.466 176.335 176.870 -0.115 0.000 1.014 51 L CA -0.505 54.289 54.840 -0.076 0.000 0.814 51 L CB 1.642 43.648 42.059 -0.089 0.000 1.257 51 L HN 0.618 nan 8.230 nan 0.000 0.424 52 N N 1.364 119.952 118.700 -0.187 0.000 2.292 52 N HA 0.287 5.028 4.740 0.001 0.000 0.303 52 N C -0.823 174.460 175.510 -0.377 0.000 1.140 52 N CA -0.774 52.106 53.050 -0.283 0.000 0.788 52 N CB 1.679 39.918 38.487 -0.412 0.000 1.361 52 N HN 0.601 nan 8.380 nan 0.000 0.489 53 E N -0.495 119.379 120.200 -0.543 0.000 2.476 53 E HA -0.159 4.191 4.350 0.001 0.000 0.251 53 E C -0.270 175.923 176.600 -0.679 0.000 1.130 53 E CA 0.155 56.027 56.400 -0.880 0.000 0.736 53 E CB -1.354 28.166 29.700 -0.299 0.000 1.298 53 E HN 0.402 nan 8.360 nan 0.000 0.400 54 V N -2.117 117.469 119.914 -0.547 0.000 2.135 54 V HA 0.208 4.329 4.120 0.001 0.000 0.287 54 V C 1.219 177.199 176.094 -0.190 0.000 1.607 54 V CA -0.072 62.069 62.300 -0.264 0.000 1.585 54 V CB -1.128 30.600 31.823 -0.158 0.000 1.470 54 V HN 0.193 nan 8.190 nan 0.000 0.513 55 F N 0.433 120.383 119.950 0.000 0.000 2.128 55 F HA 0.062 4.589 4.527 0.001 0.000 0.295 55 F C 1.660 177.469 175.800 0.016 0.000 1.100 55 F CA 0.751 58.760 58.000 0.015 0.000 1.260 55 F CB 0.017 39.026 39.000 0.015 0.000 1.009 55 F HN 0.442 nan 8.300 nan 0.000 0.476 56 D N 0.714 121.235 120.400 0.202 0.000 2.434 56 D HA -0.038 4.603 4.640 0.001 0.000 0.252 56 D C 0.903 177.253 176.300 0.084 0.000 1.185 56 D CA 0.141 54.214 54.000 0.122 0.000 0.886 56 D CB 0.389 41.240 40.800 0.085 0.000 1.148 56 D HN -0.033 nan 8.370 nan 0.000 0.483 57 N N 1.834 120.582 118.700 0.080 0.000 2.084 57 N HA -0.151 4.589 4.740 0.001 0.000 0.190 57 N C 1.559 177.093 175.510 0.040 0.000 1.030 57 N CA 0.900 53.986 53.050 0.060 0.000 0.849 57 N CB -0.281 38.242 38.487 0.059 0.000 1.012 57 N HN 0.291 nan 8.380 nan 0.000 0.423 58 S N 0.626 116.348 115.700 0.037 0.000 2.355 58 S HA -0.007 4.463 4.470 0.001 0.000 0.222 58 S C 2.066 176.677 174.600 0.019 0.000 1.031 58 S CA 1.114 59.330 58.200 0.026 0.000 0.993 58 S CB -0.346 62.871 63.200 0.028 0.000 0.859 58 S HN 0.516 nan 8.310 nan 0.000 0.453 59 A N 1.704 124.536 122.820 0.020 0.000 1.969 59 A HA -0.066 4.255 4.320 0.001 0.000 0.218 59 A C 2.340 179.922 177.584 -0.004 0.000 1.169 59 A CA 1.796 53.837 52.037 0.006 0.000 0.635 59 A CB -0.833 18.170 19.000 0.005 0.000 0.810 59 A HN 0.605 nan 8.150 nan 0.000 0.445 60 S N 0.359 116.059 115.700 0.000 0.000 2.368 60 S HA -0.172 4.298 4.470 0.001 0.000 0.224 60 S C 1.403 175.996 174.600 -0.012 0.000 1.029 60 S CA 1.416 59.608 58.200 -0.014 0.000 0.988 60 S CB -0.546 62.649 63.200 -0.008 0.000 0.838 60 S HN 0.464 nan 8.310 nan 0.000 0.462 61 D N 1.499 121.899 120.400 -0.001 0.000 2.178 61 D HA -0.029 4.611 4.640 0.001 0.000 0.202 61 D C 2.065 178.361 176.300 -0.007 0.000 0.974 61 D CA 0.902 54.899 54.000 -0.004 0.000 0.841 61 D CB -0.354 40.447 40.800 0.002 0.000 0.953 61 D HN 0.517 nan 8.370 nan 0.000 0.478 62 R N 0.186 120.683 120.500 -0.004 0.000 2.066 62 R HA -0.111 4.229 4.340 0.001 0.000 0.232 62 R C 2.195 178.490 176.300 -0.009 0.000 1.131 62 R CA 0.781 56.879 56.100 -0.005 0.000 0.955 62 R CB -0.377 29.922 30.300 -0.002 0.000 0.851 62 R HN 0.119 nan 8.270 nan 0.000 0.432 63 L N 1.119 122.334 121.223 -0.014 0.000 2.012 63 L HA -0.132 4.209 4.340 0.001 0.000 0.210 63 L C 1.956 178.816 176.870 -0.016 0.000 1.073 63 L CA 1.714 56.543 54.840 -0.018 0.000 0.748 63 L CB -0.499 41.542 42.059 -0.030 0.000 0.891 63 L HN 0.267 nan 8.230 nan 0.000 0.431 64 L N -0.569 120.643 121.223 -0.018 0.000 2.083 64 L HA -0.136 4.204 4.340 0.001 0.000 0.209 64 L C 2.536 179.402 176.870 -0.007 0.000 1.083 64 L CA 1.270 56.100 54.840 -0.016 0.000 0.752 64 L CB -1.399 40.646 42.059 -0.023 0.000 0.899 64 L HN 0.488 nan 8.230 nan 0.000 0.433 65 G N -0.211 108.583 108.800 -0.010 0.000 2.422 65 G HA2 -0.246 3.715 3.960 0.001 0.000 0.218 65 G HA3 -0.246 3.715 3.960 0.001 0.000 0.218 65 G C 1.368 176.263 174.900 -0.008 0.000 1.146 65 G CA 0.598 45.692 45.100 -0.010 0.000 0.769 65 G HN 0.328 nan 8.290 nan 0.000 0.547 66 N N 0.364 119.061 118.700 -0.005 0.000 2.309 66 N HA 0.011 4.752 4.740 0.001 0.000 0.182 66 N C 1.985 177.495 175.510 0.001 0.000 1.018 66 N CA 0.508 53.555 53.050 -0.005 0.000 0.876 66 N CB -0.100 38.384 38.487 -0.004 0.000 0.972 66 N HN 0.308 nan 8.380 nan 0.000 0.434 67 L N 0.014 121.250 121.223 0.022 0.000 2.567 67 L HA 0.106 4.446 4.340 0.001 0.000 0.225 67 L C 2.012 178.928 176.870 0.077 0.000 1.119 67 L CA 0.103 54.993 54.840 0.083 0.000 0.871 67 L CB 0.032 42.161 42.059 0.118 0.000 1.036 67 L HN -0.077 nan 8.230 nan 0.000 0.459 68 K N 1.165 121.577 120.400 0.020 0.000 2.044 68 K HA -0.250 4.070 4.320 0.001 0.000 0.210 68 K C 2.041 178.613 176.600 -0.046 0.000 1.049 68 K CA 1.525 57.810 56.287 -0.004 0.000 0.927 68 K CB -0.025 32.465 32.500 -0.018 0.000 0.713 68 K HN -0.089 nan 8.250 nan 0.000 0.443 69 K N 0.889 121.248 120.400 -0.068 0.000 2.015 69 K HA -0.225 4.096 4.320 0.001 0.000 0.216 69 K C 2.032 178.521 176.600 -0.184 0.000 1.052 69 K CA 2.362 58.584 56.287 -0.108 0.000 0.937 69 K CB -0.307 32.133 32.500 -0.100 0.000 0.719 69 K HN 0.354 nan 8.250 nan 0.000 0.446 70 E N -1.856 118.178 120.200 -0.276 0.000 2.170 70 E HA -0.083 4.267 4.350 0.001 0.000 0.191 70 E C -0.280 175.900 176.600 -0.699 0.000 0.981 70 E CA 0.466 56.538 56.400 -0.547 0.000 0.830 70 E CB 0.233 29.476 29.700 -0.763 0.000 0.775 70 E HN 0.351 nan 8.360 nan 0.000 0.470 71 Y N 0.326 120.567 120.300 -0.099 0.000 2.658 71 Y HA 0.285 4.836 4.550 0.000 0.000 0.362 71 Y C -1.987 173.865 175.900 -0.080 0.000 1.017 71 Y CA -2.450 55.595 58.100 -0.092 0.000 1.134 71 Y CB 1.302 39.719 38.460 -0.071 0.000 1.144 71 Y HN 0.099 nan 8.280 nan 0.000 0.655 72 P HA -0.127 nan 4.420 nan 0.000 0.222 72 P C -0.396 176.901 177.300 -0.005 0.000 1.147 72 P CA 1.021 64.110 63.100 -0.018 0.000 0.790 72 P CB 0.492 32.158 31.700 -0.057 0.000 0.780 73 N N 1.708 120.416 118.700 0.014 0.000 2.406 73 N HA 0.158 4.898 4.740 0.001 0.000 0.251 73 N C 0.101 175.615 175.510 0.006 0.000 1.069 73 N CA 0.174 53.231 53.050 0.011 0.000 0.947 73 N CB 0.941 39.450 38.487 0.037 0.000 1.111 73 N HN 0.333 nan 8.380 nan 0.000 0.497 74 Q N 0.224 120.004 119.800 -0.032 0.000 2.421 74 Q HA 0.392 4.732 4.340 0.001 0.000 0.280 74 Q C -0.162 175.766 176.000 -0.120 0.000 1.085 74 Q CA -0.949 54.820 55.803 -0.056 0.000 0.807 74 Q CB 2.160 30.869 28.738 -0.049 0.000 1.405 74 Q HN 0.558 nan 8.270 nan 0.000 0.419 75 T N -2.015 112.456 114.554 -0.138 0.000 2.912 75 T HA 0.786 5.136 4.350 0.001 0.000 0.280 75 T C 0.258 174.779 174.700 -0.299 0.000 0.989 75 T CA -0.536 61.390 62.100 -0.290 0.000 0.995 75 T CB 1.267 70.025 68.868 -0.184 0.000 1.077 75 T HN 0.652 nan 8.240 nan 0.000 0.531 76 A N 0.806 123.290 122.820 -0.560 0.000 2.267 76 A HA 0.613 4.934 4.320 0.001 0.000 0.271 76 A C 0.158 177.779 177.584 0.062 0.000 1.131 76 A CA -0.795 51.077 52.037 -0.276 0.000 0.818 76 A CB 0.025 18.787 19.000 -0.396 0.000 1.118 76 A HN 0.834 nan 8.150 nan 0.000 0.501 77 V N 1.272 121.281 119.914 0.157 0.000 2.461 77 V HA 0.176 4.296 4.120 0.001 0.000 0.275 77 V C 0.359 176.648 176.094 0.325 0.000 1.047 77 V CA -0.401 62.019 62.300 0.200 0.000 0.955 77 V CB 0.707 32.594 31.823 0.107 0.000 0.988 77 V HN 0.776 nan 8.190 nan 0.000 0.471 78 L N 5.847 127.236 121.223 0.275 0.000 2.653 78 L HA 0.302 4.642 4.340 0.001 0.000 0.288 78 L C 1.299 178.226 176.870 0.094 0.000 1.243 78 L CA 1.874 56.773 54.840 0.099 0.000 0.906 78 L CB -0.217 41.824 42.059 -0.031 0.000 1.154 78 L HN 1.044 nan 8.230 nan 0.000 0.498 79 G N 3.529 112.370 108.800 0.068 0.000 2.175 79 G HA2 -0.395 3.565 3.960 0.001 0.000 0.265 79 G HA3 -0.395 3.565 3.960 0.001 0.000 0.265 79 G C 1.229 176.311 174.900 0.303 0.000 0.979 79 G CA 0.770 46.011 45.100 0.235 0.000 0.663 79 G HN 0.850 nan 8.290 nan 0.000 0.533 80 R N 0.335 120.999 120.500 0.274 0.000 2.223 80 R HA 0.345 4.685 4.340 0.001 0.000 0.198 80 R C 1.179 177.632 176.300 0.255 0.000 0.984 80 R CA 1.529 57.765 56.100 0.227 0.000 1.018 80 R CB 0.122 30.530 30.300 0.180 0.000 0.945 80 R HN 0.814 nan 8.270 nan 0.000 0.479 81 S N -1.794 114.083 115.700 0.295 0.000 2.643 81 S HA 0.279 4.749 4.470 0.001 0.000 0.270 81 S C -0.493 174.127 174.600 0.034 0.000 1.166 81 S CA -0.473 57.860 58.200 0.221 0.000 0.815 81 S CB 1.709 65.008 63.200 0.165 0.000 1.139 81 S HN 0.067 nan 8.310 nan 0.000 0.472 82 S N -0.977 114.691 115.700 -0.055 0.000 2.949 82 S HA 0.571 5.041 4.470 0.001 0.000 0.246 82 S C 0.521 175.099 174.600 -0.037 0.000 0.899 82 S CA -0.286 57.768 58.200 -0.242 0.000 1.091 82 S CB -0.086 62.700 63.200 -0.691 0.000 1.199 82 S HN 1.295 nan 8.310 nan 0.000 0.507 83 G N 1.841 110.678 108.800 0.063 0.000 2.543 83 G HA2 0.450 4.411 3.960 0.001 0.000 0.267 83 G HA3 0.450 4.411 3.960 0.001 0.000 0.267 83 G C 0.925 175.859 174.900 0.058 0.000 1.406 83 G CA -0.068 45.057 45.100 0.042 0.000 1.048 83 G HN 0.700 nan 8.290 nan 0.000 0.548 84 S N -0.269 115.446 115.700 0.024 0.000 2.595 84 S HA -0.092 4.379 4.470 0.001 0.000 0.235 84 S C 1.648 176.239 174.600 -0.015 0.000 0.974 84 S CA 1.441 59.652 58.200 0.019 0.000 0.942 84 S CB -0.179 63.025 63.200 0.005 0.000 0.766 84 S HN 0.695 nan 8.310 nan 0.000 0.536 85 E N 0.142 120.299 120.200 -0.071 0.000 2.472 85 E HA -0.081 4.270 4.350 0.001 0.000 0.200 85 E C -0.498 175.866 176.600 -0.393 0.000 1.046 85 E CA 0.170 56.424 56.400 -0.243 0.000 0.871 85 E CB -0.323 29.184 29.700 -0.323 0.000 0.806 85 E HN 0.814 nan 8.360 nan 0.000 0.533 86 W N 0.773 122.048 121.300 -0.041 0.000 2.702 86 W HA 0.293 4.953 4.660 0.000 0.000 0.331 86 W C 0.642 177.149 176.519 -0.021 0.000 1.049 86 W CA -0.968 56.354 57.345 -0.039 0.000 1.230 86 W CB 1.653 31.061 29.460 -0.086 0.000 1.408 86 W HN -0.256 nan 8.180 nan 0.000 0.492 87 D N 1.400 121.969 120.400 0.281 0.000 2.178 87 D HA -0.049 4.592 4.640 0.001 0.000 0.202 87 D C 0.127 176.518 176.300 0.151 0.000 0.974 87 D CA 1.442 55.549 54.000 0.178 0.000 0.841 87 D CB 0.424 41.333 40.800 0.181 0.000 0.953 87 D HN 0.281 nan 8.370 nan 0.000 0.478 88 K N -0.767 119.733 120.400 0.167 0.000 2.542 88 K HA 0.342 4.663 4.320 0.001 0.000 0.259 88 K C -1.241 175.321 176.600 -0.063 0.000 0.932 88 K CA -0.425 55.898 56.287 0.061 0.000 0.820 88 K CB 2.664 35.211 32.500 0.078 0.000 1.345 88 K HN -0.295 nan 8.250 nan 0.000 0.432 89 T N 3.261 117.718 114.554 -0.162 0.000 2.842 89 T HA 0.434 4.784 4.350 0.001 0.000 0.308 89 T C -0.387 174.128 174.700 -0.307 0.000 1.041 89 T CA -0.540 61.344 62.100 -0.359 0.000 0.964 89 T CB 0.153 68.756 68.868 -0.441 0.000 0.972 89 T HN 0.250 nan 8.240 nan 0.000 0.460 90 L N 2.155 123.147 121.223 -0.386 0.000 2.331 90 L HA 0.869 5.210 4.340 0.001 0.000 0.268 90 L C 1.117 177.562 176.870 -0.708 0.000 1.015 90 L CA -0.796 53.782 54.840 -0.436 0.000 0.807 90 L CB 1.097 42.959 42.059 -0.327 0.000 1.293 90 L HN 0.841 nan 8.230 nan 0.000 0.451 91 G N 0.717 109.056 108.800 -0.768 0.000 2.681 91 G HA2 -0.305 3.656 3.960 0.001 0.000 0.220 91 G HA3 -0.305 3.656 3.960 0.001 0.000 0.220 91 G C -0.140 174.565 174.900 -0.324 0.000 1.353 91 G CA 0.097 44.753 45.100 -0.740 0.000 0.872 91 G HN 0.892 nan 8.290 nan 0.000 0.557 92 N N 0.085 118.652 118.700 -0.221 0.000 3.111 92 N HA 0.174 4.914 4.740 0.001 0.000 0.302 92 N C 0.330 175.785 175.510 -0.093 0.000 1.317 92 N CA -0.291 52.692 53.050 -0.111 0.000 1.151 92 N CB -0.266 38.181 38.487 -0.066 0.000 1.456 92 N HN 0.570 nan 8.380 nan 0.000 0.547 93 Y N 1.153 121.330 120.300 -0.206 0.000 2.610 93 Y HA 0.044 4.594 4.550 0.001 0.000 0.332 93 Y C -0.199 175.632 175.900 -0.114 0.000 1.201 93 Y CA 0.420 58.413 58.100 -0.178 0.000 1.465 93 Y CB 0.768 39.104 38.460 -0.205 0.000 1.283 93 Y HN 0.016 nan 8.280 nan 0.000 0.563 94 S N 3.132 118.295 115.700 -0.895 0.000 2.619 94 S HA 0.303 4.774 4.470 0.001 0.000 0.280 94 S C 0.113 174.223 174.600 -0.816 0.000 1.150 94 S CA -0.217 57.612 58.200 -0.620 0.000 0.978 94 S CB 0.777 63.789 63.200 -0.313 0.000 1.041 94 S HN 0.830 nan 8.310 nan 0.000 0.485 95 S N 2.548 117.957 115.700 -0.484 0.000 2.603 95 S HA 0.020 4.490 4.470 0.001 0.000 0.220 95 S C 1.217 175.728 174.600 -0.149 0.000 0.967 95 S CA 0.545 58.592 58.200 -0.255 0.000 0.920 95 S CB -0.286 62.908 63.200 -0.010 0.000 0.773 95 S HN 0.847 nan 8.310 nan 0.000 0.529 96 S N 1.186 116.790 115.700 -0.161 0.000 2.540 96 S HA 0.126 4.597 4.470 0.001 0.000 0.218 96 S C 0.802 175.343 174.600 -0.099 0.000 0.977 96 S CA -0.063 58.078 58.200 -0.099 0.000 0.918 96 S CB -0.729 62.424 63.200 -0.078 0.000 0.806 96 S HN 0.635 nan 8.310 nan 0.000 0.496 97 T N 0.620 115.092 114.554 -0.137 0.000 2.930 97 T HA 0.320 4.671 4.350 0.001 0.000 0.306 97 T C -1.764 172.893 174.700 -0.072 0.000 1.045 97 T CA -1.041 60.994 62.100 -0.108 0.000 1.134 97 T CB 0.527 69.316 68.868 -0.131 0.000 0.961 97 T HN -0.061 nan 8.240 nan 0.000 0.545 98 P HA 0.102 nan 4.420 nan 0.000 0.220 98 P C 0.187 177.465 177.300 -0.036 0.000 1.148 98 P CA 0.976 64.050 63.100 -0.043 0.000 0.803 98 P CB 0.219 31.891 31.700 -0.046 0.000 0.782 99 E N -0.694 119.480 120.200 -0.044 0.000 2.408 99 E HA 0.280 4.630 4.350 0.001 0.000 0.275 99 E C -1.269 175.352 176.600 0.035 0.000 0.935 99 E CA -1.038 55.350 56.400 -0.019 0.000 0.775 99 E CB 0.964 30.591 29.700 -0.121 0.000 1.277 99 E HN -0.133 nan 8.360 nan 0.000 0.455 100 D N 0.236 120.718 120.400 0.137 0.000 2.451 100 D HA 0.347 4.987 4.640 0.001 0.000 0.259 100 D C 1.097 177.557 176.300 0.267 0.000 1.201 100 D CA -0.256 53.846 54.000 0.171 0.000 1.028 100 D CB 0.476 41.386 40.800 0.184 0.000 1.095 100 D HN 0.473 nan 8.370 nan 0.000 0.539 101 G N -2.124 106.788 108.800 0.187 0.000 2.598 101 G HA2 0.242 4.203 3.960 0.001 0.000 0.215 101 G HA3 0.242 4.203 3.960 0.001 0.000 0.215 101 G C 1.252 176.249 174.900 0.163 0.000 1.131 101 G CA 0.084 45.292 45.100 0.179 0.000 0.785 101 G HN 1.216 nan 8.290 nan 0.000 0.539 102 G N -1.347 107.476 108.800 0.038 0.000 2.168 102 G HA2 -0.216 3.745 3.960 0.001 0.000 0.257 102 G HA3 -0.216 3.745 3.960 0.001 0.000 0.257 102 G C 0.099 174.849 174.900 -0.250 0.000 0.997 102 G CA 0.410 45.275 45.100 -0.393 0.000 0.708 102 G HN 0.819 nan 8.290 nan 0.000 0.520 103 V N -0.082 119.793 119.914 -0.066 0.000 2.513 103 V HA 0.922 5.042 4.120 0.001 0.000 0.299 103 V C 0.400 176.517 176.094 0.039 0.000 1.035 103 V CA -0.051 62.236 62.300 -0.020 0.000 0.889 103 V CB 1.656 33.497 31.823 0.030 0.000 0.988 103 V HN 1.417 nan 8.190 nan 0.000 0.440 104 A N 5.084 127.918 122.820 0.023 0.000 2.587 104 A HA 0.932 5.252 4.320 0.001 0.000 0.293 104 A C -1.396 176.199 177.584 0.020 0.000 1.087 104 A CA -0.510 51.556 52.037 0.048 0.000 0.692 104 A CB 1.609 20.614 19.000 0.008 0.000 1.291 104 A HN 0.689 nan 8.150 nan 0.000 0.407 105 I N 1.331 121.914 120.570 0.023 0.000 2.582 105 I HA 0.583 4.753 4.170 0.001 0.000 0.292 105 I C -0.529 175.567 176.117 -0.036 0.000 1.066 105 I CA -1.065 60.231 61.300 -0.007 0.000 1.053 105 I CB 2.168 40.183 38.000 0.026 0.000 1.241 105 I HN 0.656 nan 8.210 nan 0.000 0.421 106 V N 1.952 121.819 119.914 -0.079 0.000 3.001 106 V HA 0.908 5.028 4.120 0.001 0.000 0.314 106 V C -0.567 175.491 176.094 -0.060 0.000 1.099 106 V CA -0.386 61.873 62.300 -0.068 0.000 0.989 106 V CB 1.896 33.663 31.823 -0.094 0.000 1.040 106 V HN 0.779 nan 8.190 nan 0.000 0.434 107 S N 0.946 116.689 115.700 0.070 0.000 2.596 107 S HA 0.486 4.957 4.470 0.001 0.000 0.270 107 S C 0.085 174.814 174.600 0.215 0.000 1.155 107 S CA -0.139 58.166 58.200 0.176 0.000 0.827 107 S CB 2.129 65.429 63.200 0.168 0.000 1.130 107 S HN 1.160 nan 8.310 nan 0.000 0.467 108 K N 0.374 120.864 120.400 0.150 0.000 2.404 108 K HA 0.217 4.538 4.320 0.001 0.000 0.194 108 K C -0.483 175.868 176.600 -0.415 0.000 1.023 108 K CA -0.314 55.850 56.287 -0.205 0.000 1.094 108 K CB 0.139 32.386 32.500 -0.421 0.000 0.841 108 K HN 0.468 nan 8.250 nan 0.000 0.523 109 W N 1.960 123.284 121.300 0.040 0.000 2.639 109 W HA 0.379 5.039 4.660 0.000 0.000 0.347 109 W C -2.483 174.043 176.519 0.011 0.000 1.067 109 W CA -2.902 54.450 57.345 0.012 0.000 1.218 109 W CB 0.611 30.073 29.460 0.003 0.000 1.393 109 W HN -0.241 nan 8.180 nan 0.000 0.557 110 P HA 0.011 nan 4.420 nan 0.000 0.265 110 P C -0.426 176.967 177.300 0.155 0.000 1.193 110 P CA 0.529 63.725 63.100 0.159 0.000 0.765 110 P CB 0.409 32.197 31.700 0.147 0.000 0.823 111 I N 2.522 123.153 120.570 0.103 0.000 2.312 111 I HA 0.227 4.397 4.170 0.001 0.000 0.290 111 I C 1.241 177.407 176.117 0.082 0.000 1.008 111 I CA -0.301 61.046 61.300 0.078 0.000 1.226 111 I CB 1.521 39.541 38.000 0.033 0.000 1.371 111 I HN 0.388 nan 8.210 nan 0.000 0.468 112 A N 5.601 128.484 122.820 0.106 0.000 2.021 112 A HA 0.150 4.471 4.320 0.001 0.000 0.216 112 A C 0.668 178.294 177.584 0.070 0.000 1.163 112 A CA 0.858 52.956 52.037 0.102 0.000 0.676 112 A CB 0.127 19.205 19.000 0.130 0.000 0.818 112 A HN 0.746 nan 8.150 nan 0.000 0.453 113 E N -0.794 119.449 120.200 0.070 0.000 2.343 113 E HA 0.448 4.798 4.350 0.001 0.000 0.278 113 E C -1.655 175.033 176.600 0.147 0.000 0.910 113 E CA -0.602 55.882 56.400 0.140 0.000 0.757 113 E CB 1.950 31.804 29.700 0.258 0.000 1.218 113 E HN 0.207 nan 8.360 nan 0.000 0.435 114 K N 2.669 123.203 120.400 0.222 0.000 2.545 114 K HA 0.562 4.882 4.320 0.001 0.000 0.252 114 K C -0.951 175.974 176.600 0.542 0.000 0.948 114 K CA -0.342 56.129 56.287 0.306 0.000 0.827 114 K CB 1.608 34.169 32.500 0.102 0.000 1.128 114 K HN 0.366 nan 8.250 nan 0.000 0.429 115 I N 2.870 123.790 120.570 0.583 0.000 2.582 115 I HA 0.185 4.355 4.170 0.001 0.000 0.292 115 I C -0.505 175.548 176.117 -0.106 0.000 1.066 115 I CA -0.905 60.597 61.300 0.336 0.000 1.053 115 I CB 2.369 40.579 38.000 0.350 0.000 1.241 115 I HN 0.581 nan 8.210 nan 0.000 0.421 116 Q N 5.837 125.226 119.800 -0.686 0.000 2.306 116 Q HA 0.554 4.894 4.340 0.001 0.000 0.265 116 Q C -1.879 173.642 176.000 -0.799 0.000 1.022 116 Q CA -0.777 54.377 55.803 -1.082 0.000 0.853 116 Q CB 2.842 30.416 28.738 -1.940 0.000 1.327 116 Q HN 0.657 nan 8.270 nan 0.000 0.449 117 Y N 1.441 121.094 120.300 -1.079 0.000 2.386 117 Y HA 0.476 5.027 4.550 0.001 0.000 0.334 117 Y C -1.697 173.675 175.900 -0.881 0.000 1.002 117 Y CA -0.980 56.476 58.100 -1.074 0.000 1.068 117 Y CB 1.974 39.302 38.460 -1.887 0.000 1.203 117 Y HN 0.580 nan 8.280 nan 0.000 0.443 118 V N 7.414 126.978 119.914 -0.584 0.000 2.370 118 V HA 0.272 4.392 4.120 0.001 0.000 0.279 118 V C -0.116 175.882 176.094 -0.159 0.000 1.029 118 V CA -0.701 61.381 62.300 -0.362 0.000 0.870 118 V CB 0.629 32.322 31.823 -0.216 0.000 0.984 118 V HN 0.680 nan 8.190 nan 0.000 0.451 119 F N 2.522 122.530 119.950 0.097 0.000 2.628 119 F HA 0.077 4.605 4.527 0.001 0.000 0.362 119 F C 1.679 177.513 175.800 0.056 0.000 1.148 119 F CA 0.320 58.414 58.000 0.157 0.000 1.352 119 F CB 0.636 39.709 39.000 0.122 0.000 1.081 119 F HN 0.634 nan 8.300 nan 0.000 0.605 120 A N 3.553 126.553 122.820 0.300 0.000 1.898 120 A HA -0.003 4.318 4.320 0.001 0.000 0.214 120 A C 0.688 178.332 177.584 0.099 0.000 1.183 120 A CA 0.906 53.025 52.037 0.137 0.000 0.622 120 A CB -0.100 18.972 19.000 0.119 0.000 0.824 120 A HN 0.702 nan 8.150 nan 0.000 0.444 121 K N -1.547 118.913 120.400 0.099 0.000 2.221 121 K HA 0.609 4.929 4.320 0.001 0.000 0.243 121 K C -0.233 176.393 176.600 0.044 0.000 0.968 121 K CA -0.067 56.248 56.287 0.047 0.000 0.846 121 K CB 1.944 34.452 32.500 0.013 0.000 1.141 121 K HN 0.351 nan 8.250 nan 0.000 0.434 122 G N 0.051 108.864 108.800 0.022 0.000 2.559 122 G HA2 0.344 4.304 3.960 0.001 0.000 0.291 122 G HA3 0.344 4.304 3.960 0.001 0.000 0.291 122 G C -0.914 173.986 174.900 0.001 0.000 1.424 122 G CA -0.707 44.402 45.100 0.015 0.000 0.786 122 G HN 0.661 nan 8.290 nan 0.000 0.485 129 S N 0.351 116.017 115.700 -0.056 0.000 2.614 129 S HA 0.423 4.893 4.470 0.001 0.000 0.275 129 S C -0.699 173.893 174.600 -0.013 0.000 1.161 129 S CA -0.532 57.645 58.200 -0.038 0.000 0.969 129 S CB 1.187 64.355 63.200 -0.054 0.000 1.059 129 S HN 0.165 nan 8.310 nan 0.000 0.482 130 N N 3.869 122.559 118.700 -0.017 0.000 3.117 130 N HA 0.031 4.771 4.740 0.001 0.000 0.323 130 N C -0.138 175.353 175.510 -0.033 0.000 1.245 130 N CA 0.332 53.355 53.050 -0.044 0.000 1.191 130 N CB -0.056 38.397 38.487 -0.056 0.000 1.451 130 N HN 0.524 nan 8.380 nan 0.000 0.555 131 K N -0.006 120.396 120.400 0.004 0.000 2.414 131 K HA 0.255 4.575 4.320 0.001 0.000 0.272 131 K C 0.918 177.363 176.600 -0.258 0.000 0.993 131 K CA 0.133 56.420 56.287 -0.000 0.000 0.964 131 K CB 0.774 33.350 32.500 0.127 0.000 0.925 131 K HN 0.399 nan 8.250 nan 0.000 0.487 132 G N 1.433 109.893 108.800 -0.568 0.000 2.552 132 G HA2 0.288 4.249 3.960 0.001 0.000 0.137 132 G HA3 0.288 4.249 3.960 0.001 0.000 0.137 132 G C -1.774 172.690 174.900 -0.728 0.000 1.135 132 G CA -0.627 43.588 45.100 -1.474 0.000 1.047 132 G HN 0.556 nan 8.290 nan 0.000 0.501 133 F N -1.118 118.496 119.950 -0.560 0.000 2.643 133 F HA 0.875 5.402 4.527 0.001 0.000 0.314 133 F C -1.111 174.567 175.800 -0.203 0.000 1.096 133 F CA -1.548 56.295 58.000 -0.262 0.000 0.953 133 F CB 1.802 40.698 39.000 -0.174 0.000 1.345 133 F HN 0.453 nan 8.300 nan 0.000 0.468 134 V N 2.437 122.467 119.914 0.193 0.000 2.444 134 V HA 0.336 4.456 4.120 0.001 0.000 0.294 134 V C -1.394 174.906 176.094 0.344 0.000 1.022 134 V CA -0.715 61.681 62.300 0.159 0.000 0.850 134 V CB 1.352 33.304 31.823 0.214 0.000 0.992 134 V HN 0.831 nan 8.190 nan 0.000 0.426 135 Y N 4.546 124.986 120.300 0.233 0.000 2.342 135 Y HA 0.733 5.283 4.550 0.001 0.000 0.334 135 Y C 0.255 176.323 175.900 0.279 0.000 1.067 135 Y CA -0.368 57.909 58.100 0.295 0.000 1.128 135 Y CB 1.831 40.518 38.460 0.379 0.000 1.200 135 Y HN 0.739 nan 8.280 nan 0.000 0.464 136 T N 3.638 117.797 114.554 -0.658 0.000 2.912 136 T HA 0.383 4.734 4.350 0.001 0.000 0.299 136 T C -1.414 172.856 174.700 -0.717 0.000 1.052 136 T CA -1.188 60.603 62.100 -0.513 0.000 0.996 136 T CB 1.654 70.430 68.868 -0.153 0.000 1.070 136 T HN 0.733 nan 8.240 nan 0.000 0.465 137 K N 3.195 123.335 120.400 -0.432 0.000 2.265 137 K HA 0.644 4.965 4.320 0.001 0.000 0.267 137 K C -1.155 175.386 176.600 -0.099 0.000 0.994 137 K CA -0.907 55.205 56.287 -0.292 0.000 0.860 137 K CB 0.716 33.157 32.500 -0.098 0.000 1.099 137 K HN 0.687 nan 8.250 nan 0.000 0.448 138 I N 3.560 124.086 120.570 -0.074 0.000 2.433 138 I HA 0.232 4.403 4.170 0.001 0.000 0.292 138 I C -0.520 175.639 176.117 0.070 0.000 1.001 138 I CA -1.143 60.183 61.300 0.043 0.000 1.119 138 I CB 1.909 39.920 38.000 0.020 0.000 1.289 138 I HN 0.402 nan 8.210 nan 0.000 0.438 139 K N 6.510 126.957 120.400 0.078 0.000 2.231 139 K HA 0.212 4.533 4.320 0.001 0.000 0.275 139 K C -0.555 175.877 176.600 -0.280 0.000 1.105 139 K CA -0.281 55.904 56.287 -0.171 0.000 0.931 139 K CB 0.322 32.730 32.500 -0.155 0.000 1.296 139 K HN 0.432 nan 8.250 nan 0.000 0.446 140 K N 4.201 124.262 120.400 -0.566 0.000 2.316 140 K HA 0.215 4.535 4.320 0.001 0.000 0.267 140 K C -0.678 175.377 176.600 -0.907 0.000 1.025 140 K CA -0.302 55.252 56.287 -1.223 0.000 0.896 140 K CB 0.416 32.196 32.500 -1.200 0.000 1.124 140 K HN 0.649 nan 8.250 nan 0.000 0.451 141 N N 4.863 123.020 118.700 -0.905 0.000 2.688 141 N HA -0.189 4.551 4.740 0.001 0.000 0.258 141 N C -1.090 174.258 175.510 -0.271 0.000 1.016 141 N CA 1.517 54.334 53.050 -0.388 0.000 0.747 141 N CB -0.814 37.478 38.487 -0.325 0.000 0.895 141 N HN 0.970 nan 8.380 nan 0.000 0.543 142 D N -2.349 117.889 120.400 -0.269 0.000 3.012 142 D HA -0.229 4.412 4.640 0.001 0.000 0.222 142 D C 0.288 176.392 176.300 -0.327 0.000 1.167 142 D CA 1.115 54.955 54.000 -0.266 0.000 0.854 142 D CB -0.656 40.056 40.800 -0.147 0.000 1.107 142 D HN 0.671 nan 8.370 nan 0.000 0.421 143 R N 0.029 120.292 120.500 -0.395 0.000 2.575 143 R HA 0.475 4.815 4.340 0.001 0.000 0.293 143 R C -1.126 174.965 176.300 -0.347 0.000 0.983 143 R CA -0.574 55.349 56.100 -0.295 0.000 0.887 143 R CB 0.989 31.197 30.300 -0.153 0.000 1.184 143 R HN -0.194 nan 8.270 nan 0.000 0.445 144 F N 4.755 124.670 119.950 -0.058 0.000 2.404 144 F HA 0.244 4.771 4.527 0.001 0.000 0.358 144 F C 0.649 176.362 175.800 -0.145 0.000 1.120 144 F CA -0.553 57.377 58.000 -0.118 0.000 1.144 144 F CB 1.580 40.534 39.000 -0.076 0.000 1.133 144 F HN 0.207 nan 8.300 nan 0.000 0.495 145 V N 0.956 120.844 119.914 -0.044 0.000 2.881 145 V HA 0.581 4.701 4.120 0.001 0.000 0.316 145 V C -0.698 175.212 176.094 -0.307 0.000 1.070 145 V CA -0.757 61.529 62.300 -0.023 0.000 0.976 145 V CB 1.914 33.753 31.823 0.026 0.000 1.038 145 V HN 0.643 nan 8.190 nan 0.000 0.446 146 H N 1.375 120.500 119.070 0.091 0.000 2.547 146 H HA 0.715 5.272 4.556 0.001 0.000 0.342 146 H C -1.354 173.995 175.328 0.033 0.000 1.048 146 H CA -0.489 55.584 56.048 0.042 0.000 1.204 146 H CB 2.197 32.044 29.762 0.141 0.000 1.493 146 H HN 0.610 nan 8.280 nan 0.000 0.511 147 V N 5.515 125.448 119.914 0.033 0.000 2.483 147 V HA 0.316 4.436 4.120 0.001 0.000 0.297 147 V C 0.120 176.259 176.094 0.076 0.000 1.027 147 V CA -0.566 61.769 62.300 0.058 0.000 0.855 147 V CB 2.017 33.857 31.823 0.028 0.000 0.995 147 V HN 0.607 nan 8.190 nan 0.000 0.424 148 I N 3.853 124.500 120.570 0.129 0.000 2.362 148 I HA 0.645 4.815 4.170 0.001 0.000 0.289 148 I C 0.732 176.918 176.117 0.115 0.000 0.994 148 I CA -0.182 61.213 61.300 0.158 0.000 1.158 148 I CB 1.824 39.875 38.000 0.085 0.000 1.315 148 I HN 0.731 nan 8.210 nan 0.000 0.451 149 G N 3.295 112.183 108.800 0.147 0.000 2.379 149 G HA2 0.635 4.595 3.960 0.001 0.000 0.327 149 G HA3 0.635 4.595 3.960 0.001 0.000 0.327 149 G C -0.798 174.199 174.900 0.162 0.000 1.145 149 G CA -0.214 44.959 45.100 0.122 0.000 0.905 149 G HN 0.481 nan 8.290 nan 0.000 0.466 150 T N -0.747 113.900 114.554 0.155 0.000 2.762 150 T HA 0.594 4.945 4.350 0.001 0.000 0.301 150 T C -1.785 173.061 174.700 0.243 0.000 1.299 150 T CA -0.671 61.560 62.100 0.219 0.000 1.005 150 T CB 1.577 70.621 68.868 0.294 0.000 1.377 150 T HN 0.723 nan 8.240 nan 0.000 0.504 151 H N 1.899 121.069 119.070 0.167 0.000 3.277 151 H HA 0.497 5.053 4.556 0.001 0.000 0.329 151 H C -0.956 174.511 175.328 0.232 0.000 1.034 151 H CA -0.731 55.396 56.048 0.131 0.000 1.530 151 H CB 0.641 30.438 29.762 0.060 0.000 1.837 151 H HN 0.422 nan 8.280 nan 0.000 0.493 152 L N 2.159 123.575 121.223 0.321 0.000 2.479 152 L HA 0.173 4.513 4.340 0.001 0.000 0.249 152 L C 0.583 177.466 176.870 0.022 0.000 1.178 152 L CA -0.813 54.125 54.840 0.163 0.000 0.811 152 L CB 0.548 42.648 42.059 0.068 0.000 1.187 152 L HN 0.598 nan 8.230 nan 0.000 0.480 153 Q N 1.391 121.181 119.800 -0.016 0.000 2.304 153 Q HA 0.150 4.490 4.340 0.001 0.000 0.315 153 Q C -0.453 175.527 176.000 -0.033 0.000 1.075 153 Q CA 0.391 56.171 55.803 -0.038 0.000 0.988 153 Q CB 0.793 29.502 28.738 -0.049 0.000 1.146 153 Q HN 0.565 nan 8.270 nan 0.000 0.383 154 A N 3.867 126.660 122.820 -0.045 0.000 2.287 154 A HA 0.441 4.761 4.320 0.001 0.000 0.273 154 A C -0.014 177.543 177.584 -0.046 0.000 1.091 154 A CA -0.439 51.574 52.037 -0.040 0.000 0.817 154 A CB 0.508 19.483 19.000 -0.041 0.000 1.069 154 A HN 0.876 nan 8.150 nan 0.000 0.492 164 P HA 0.108 nan 4.420 nan 0.000 0.216 164 P C 1.426 178.706 177.300 -0.033 0.000 1.150 164 P CA 1.878 64.962 63.100 -0.026 0.000 0.837 164 P CB -0.136 31.551 31.700 -0.023 0.000 0.786 165 A N -0.655 122.150 122.820 -0.025 0.000 1.933 165 A HA -0.186 4.134 4.320 0.001 0.000 0.218 165 A C 2.320 179.879 177.584 -0.042 0.000 1.175 165 A CA 2.162 54.182 52.037 -0.028 0.000 0.628 165 A CB -1.500 17.492 19.000 -0.015 0.000 0.814 165 A HN 0.133 nan 8.150 nan 0.000 0.444 166 S N -0.449 115.229 115.700 -0.036 0.000 2.368 166 S HA -0.128 4.342 4.470 0.001 0.000 0.225 166 S C 1.880 176.446 174.600 -0.057 0.000 1.030 166 S CA 1.449 59.625 58.200 -0.040 0.000 0.999 166 S CB -0.464 62.719 63.200 -0.028 0.000 0.844 166 S HN 0.357 nan 8.310 nan 0.000 0.459 167 V N 1.997 121.875 119.914 -0.060 0.000 2.358 167 V HA -0.143 3.977 4.120 0.001 0.000 0.246 167 V C 2.458 178.469 176.094 -0.138 0.000 1.047 167 V CA 1.568 63.819 62.300 -0.083 0.000 1.035 167 V CB -0.598 31.186 31.823 -0.065 0.000 0.658 167 V HN 0.374 nan 8.190 nan 0.000 0.452 168 R N -0.301 120.125 120.500 -0.124 0.000 2.105 168 R HA -0.148 4.192 4.340 0.001 0.000 0.239 168 R C 2.387 178.582 176.300 -0.174 0.000 1.135 168 R CA 1.894 57.899 56.100 -0.158 0.000 0.967 168 R CB -0.687 29.555 30.300 -0.096 0.000 0.861 168 R HN 0.482 nan 8.270 nan 0.000 0.442 169 T N 0.917 115.396 114.554 -0.126 0.000 2.788 169 T HA -0.127 4.223 4.350 0.001 0.000 0.268 169 T C 1.581 176.206 174.700 -0.125 0.000 1.044 169 T CA 1.130 63.161 62.100 -0.114 0.000 1.139 169 T CB -0.264 68.558 68.868 -0.078 0.000 0.867 169 T HN 0.308 nan 8.240 nan 0.000 0.454 170 N N 0.898 119.522 118.700 -0.127 0.000 2.188 170 N HA -0.089 4.652 4.740 0.001 0.000 0.184 170 N C 1.903 177.305 175.510 -0.180 0.000 1.018 170 N CA 1.102 54.085 53.050 -0.112 0.000 0.858 170 N CB 0.011 38.449 38.487 -0.081 0.000 0.989 170 N HN 0.542 nan 8.380 nan 0.000 0.426 171 Q N 0.333 119.921 119.800 -0.353 0.000 2.079 171 Q HA -0.052 4.288 4.340 0.001 0.000 0.200 171 Q C 2.338 178.088 176.000 -0.417 0.000 0.974 171 Q CA 0.989 56.351 55.803 -0.735 0.000 0.840 171 Q CB -0.057 27.878 28.738 -1.338 0.000 0.898 171 Q HN 0.368 nan 8.270 nan 0.000 0.430 172 L N 0.841 121.895 121.223 -0.281 0.000 2.083 172 L HA -0.198 4.142 4.340 0.001 0.000 0.209 172 L C 2.557 179.349 176.870 -0.131 0.000 1.083 172 L CA 1.155 55.886 54.840 -0.181 0.000 0.752 172 L CB -0.341 41.616 42.059 -0.170 0.000 0.899 172 L HN 0.175 nan 8.230 nan 0.000 0.433 173 K N 0.326 120.661 120.400 -0.109 0.000 2.057 173 K HA -0.189 4.132 4.320 0.001 0.000 0.206 173 K C 1.921 178.505 176.600 -0.026 0.000 1.050 173 K CA 1.336 57.587 56.287 -0.060 0.000 0.935 173 K CB 0.056 32.531 32.500 -0.043 0.000 0.715 173 K HN 0.337 nan 8.250 nan 0.000 0.439 174 E N 0.499 120.696 120.200 -0.004 0.000 2.110 174 E HA -0.189 4.161 4.350 0.001 0.000 0.193 174 E C 2.070 178.653 176.600 -0.028 0.000 0.988 174 E CA 1.286 57.726 56.400 0.066 0.000 0.804 174 E CB -0.102 29.733 29.700 0.224 0.000 0.745 174 E HN 0.394 nan 8.360 nan 0.000 0.458 175 I N 1.097 121.604 120.570 -0.106 0.000 2.179 175 I HA -0.276 3.895 4.170 0.001 0.000 0.242 175 I C 2.851 178.870 176.117 -0.164 0.000 1.088 175 I CA 0.989 62.073 61.300 -0.361 0.000 1.357 175 I CB -0.345 37.408 38.000 -0.412 0.000 1.051 175 I HN 0.118 nan 8.210 nan 0.000 0.409 176 Q N 1.118 120.858 119.800 -0.100 0.000 2.084 176 Q HA -0.245 4.095 4.340 0.001 0.000 0.202 176 Q C 1.668 177.656 176.000 -0.021 0.000 0.978 176 Q CA 1.975 57.745 55.803 -0.055 0.000 0.844 176 Q CB -0.227 28.481 28.738 -0.050 0.000 0.898 176 Q HN 0.467 nan 8.270 nan 0.000 0.426 177 D N -0.233 120.169 120.400 0.005 0.000 2.144 177 D HA -0.147 4.493 4.640 0.001 0.000 0.199 177 D C 1.646 177.972 176.300 0.045 0.000 0.984 177 D CA 0.887 54.905 54.000 0.029 0.000 0.834 177 D CB -0.557 40.282 40.800 0.064 0.000 0.955 177 D HN 0.283 nan 8.370 nan 0.000 0.465 178 F N 1.323 121.234 119.950 -0.066 0.000 2.102 178 F HA -0.119 4.408 4.527 0.001 0.000 0.298 178 F C 2.105 177.848 175.800 -0.096 0.000 1.105 178 F CA 1.109 59.081 58.000 -0.046 0.000 1.239 178 F CB -0.320 38.672 39.000 -0.014 0.000 0.991 178 F HN -0.135 nan 8.300 nan 0.000 0.474 179 I N 0.582 121.038 120.570 -0.190 0.000 2.163 179 I HA -0.337 3.833 4.170 0.001 0.000 0.243 179 I C 2.598 178.572 176.117 -0.238 0.000 1.085 179 I CA 1.879 63.011 61.300 -0.282 0.000 1.347 179 I CB -0.635 37.309 38.000 -0.092 0.000 1.044 179 I HN 0.164 nan 8.210 nan 0.000 0.408 180 K N 1.204 121.528 120.400 -0.126 0.000 2.026 180 K HA -0.232 4.089 4.320 0.001 0.000 0.208 180 K C 1.893 178.411 176.600 -0.137 0.000 1.048 180 K CA 1.961 58.196 56.287 -0.087 0.000 0.929 180 K CB -0.215 32.253 32.500 -0.054 0.000 0.713 180 K HN 0.292 nan 8.250 nan 0.000 0.439 181 N N 0.060 118.656 118.700 -0.173 0.000 2.223 181 N HA -0.165 4.575 4.740 0.001 0.000 0.185 181 N C 1.540 176.901 175.510 -0.248 0.000 1.016 181 N CA 0.753 53.701 53.050 -0.170 0.000 0.863 181 N CB 0.083 38.495 38.487 -0.125 0.000 0.983 181 N HN 0.020 nan 8.380 nan 0.000 0.429 182 K N 1.529 121.675 120.400 -0.424 0.000 2.362 182 K HA -0.060 4.260 4.320 0.001 0.000 0.200 182 K C -0.064 176.385 176.600 -0.252 0.000 1.046 182 K CA 0.414 56.428 56.287 -0.455 0.000 0.952 182 K CB -0.346 31.702 32.500 -0.753 0.000 0.753 182 K HN 0.213 nan 8.250 nan 0.000 0.466 183 N N 0.240 118.834 118.700 -0.177 0.000 2.738 183 N HA -0.204 4.536 4.740 0.001 0.000 0.249 183 N C -1.157 174.302 175.510 -0.085 0.000 1.047 183 N CA 0.031 53.019 53.050 -0.103 0.000 0.707 183 N CB -0.936 37.499 38.487 -0.087 0.000 0.937 183 N HN 0.176 nan 8.380 nan 0.000 0.545 184 I N 1.094 121.616 120.570 -0.080 0.000 2.529 184 I HA 0.190 4.361 4.170 0.001 0.000 0.284 184 I C -1.700 174.438 176.117 0.035 0.000 1.082 184 I CA -1.676 59.554 61.300 -0.116 0.000 1.406 184 I CB 0.647 38.398 38.000 -0.416 0.000 1.405 184 I HN 0.073 nan 8.210 nan 0.000 0.548 185 P HA -0.046 nan 4.420 nan 0.000 0.264 185 P C 0.052 177.403 177.300 0.084 0.000 1.183 185 P CA 0.188 63.311 63.100 0.038 0.000 0.763 185 P CB 0.200 31.933 31.700 0.056 0.000 0.807 186 N N 2.237 120.922 118.700 -0.025 0.000 2.521 186 N HA -0.117 4.623 4.740 0.001 0.000 0.188 186 N C 0.607 176.078 175.510 -0.066 0.000 1.146 186 N CA -0.127 52.860 53.050 -0.105 0.000 0.893 186 N CB -0.400 37.962 38.487 -0.209 0.000 0.975 186 N HN 0.312 nan 8.380 nan 0.000 0.451 187 N N 0.273 118.946 118.700 -0.046 0.000 2.214 187 N HA 0.053 4.793 4.740 0.001 0.000 0.214 187 N C -0.876 174.546 175.510 -0.146 0.000 1.132 187 N CA -0.145 52.847 53.050 -0.097 0.000 0.856 187 N CB 0.248 38.703 38.487 -0.054 0.000 1.020 187 N HN 0.348 nan 8.380 nan 0.000 0.509 188 E N 0.230 120.382 120.200 -0.079 0.000 2.227 188 E HA 0.249 4.599 4.350 0.001 0.000 0.268 188 E C -1.132 175.420 176.600 -0.081 0.000 0.907 188 E CA -0.852 55.530 56.400 -0.029 0.000 0.786 188 E CB 1.339 31.178 29.700 0.231 0.000 1.191 188 E HN 0.105 nan 8.360 nan 0.000 0.411 189 Y N 0.627 121.032 120.300 0.175 0.000 2.377 189 Y HA 0.190 4.740 4.550 0.001 0.000 0.330 189 Y C 0.161 176.154 175.900 0.155 0.000 1.108 189 Y CA -0.332 57.849 58.100 0.135 0.000 1.308 189 Y CB 0.690 39.203 38.460 0.089 0.000 1.216 189 Y HN 0.149 nan 8.280 nan 0.000 0.518 190 V N 6.246 126.272 119.914 0.187 0.000 2.376 190 V HA 0.363 4.483 4.120 0.001 0.000 0.287 190 V C -0.383 175.779 176.094 0.113 0.000 1.015 190 V CA -0.851 61.497 62.300 0.080 0.000 0.834 190 V CB 0.957 32.619 31.823 -0.269 0.000 1.001 190 V HN 0.572 nan 8.190 nan 0.000 0.428 191 L N 5.778 127.081 121.223 0.134 0.000 2.331 191 L HA 0.701 5.041 4.340 0.001 0.000 0.275 191 L C -0.948 175.974 176.870 0.087 0.000 1.022 191 L CA -0.734 54.170 54.840 0.107 0.000 0.812 191 L CB 2.055 44.174 42.059 0.100 0.000 1.257 191 L HN 0.425 nan 8.230 nan 0.000 0.435 192 I N 1.530 122.141 120.570 0.068 0.000 2.418 192 I HA 0.699 4.870 4.170 0.001 0.000 0.287 192 I C 0.298 176.459 176.117 0.073 0.000 1.008 192 I CA 0.024 61.350 61.300 0.044 0.000 1.104 192 I CB 1.881 39.875 38.000 -0.010 0.000 1.264 192 I HN 0.597 nan 8.210 nan 0.000 0.438 193 G N 2.709 111.560 108.800 0.084 0.000 2.619 193 G HA2 0.887 4.847 3.960 0.001 0.000 0.296 193 G HA3 0.887 4.847 3.960 0.001 0.000 0.296 193 G C -0.668 174.296 174.900 0.108 0.000 1.334 193 G CA -0.467 44.700 45.100 0.111 0.000 0.934 193 G HN 0.996 nan 8.290 nan 0.000 0.476 194 G N -0.340 108.532 108.800 0.121 0.000 2.357 194 G HA2 0.338 4.298 3.960 0.001 0.000 0.289 194 G HA3 0.338 4.298 3.960 0.001 0.000 0.289 194 G C -1.734 173.219 174.900 0.088 0.000 1.302 194 G CA -0.285 44.862 45.100 0.079 0.000 0.936 194 G HN 0.828 nan 8.290 nan 0.000 0.513 195 D N 0.958 121.355 120.400 -0.005 0.000 2.422 195 D HA 0.391 5.031 4.640 0.001 0.000 0.227 195 D C 1.726 178.128 176.300 0.170 0.000 1.190 195 D CA -0.509 53.483 54.000 -0.013 0.000 0.905 195 D CB 0.465 41.053 40.800 -0.352 0.000 1.034 195 D HN 0.265 nan 8.370 nan 0.000 0.507 196 M N 1.958 121.701 119.600 0.240 0.000 2.558 196 M HA -0.011 4.469 4.480 0.001 0.000 0.255 196 M C 0.598 177.003 176.300 0.174 0.000 1.113 196 M CA 0.206 55.632 55.300 0.211 0.000 1.097 196 M CB -0.838 31.882 32.600 0.200 0.000 1.426 196 M HN 0.429 nan 8.290 nan 0.000 0.488 197 N N 0.864 119.676 118.700 0.188 0.000 2.714 197 N HA -0.134 4.607 4.740 0.001 0.000 0.250 197 N C -1.021 174.559 175.510 0.117 0.000 1.117 197 N CA 0.358 53.480 53.050 0.120 0.000 0.719 197 N CB -1.182 37.351 38.487 0.078 0.000 1.081 197 N HN 0.184 nan 8.380 nan 0.000 0.557 198 V N 1.160 121.198 119.914 0.205 0.000 2.378 198 V HA 0.262 4.383 4.120 0.001 0.000 0.288 198 V C 0.385 176.678 176.094 0.332 0.000 1.016 198 V CA -0.936 61.483 62.300 0.199 0.000 0.840 198 V CB 1.899 33.791 31.823 0.114 0.000 0.994 198 V HN 0.140 nan 8.190 nan 0.000 0.431 199 N N 3.865 122.701 118.700 0.227 0.000 2.458 199 N HA 0.186 4.927 4.740 0.001 0.000 0.270 199 N C 0.758 176.351 175.510 0.138 0.000 1.102 199 N CA 0.024 53.195 53.050 0.201 0.000 0.967 199 N CB 1.352 39.905 38.487 0.111 0.000 1.078 199 N HN 0.692 nan 8.380 nan 0.000 0.471 200 K N 3.666 124.096 120.400 0.051 0.000 2.262 200 K HA 0.210 4.531 4.320 0.001 0.000 0.200 200 K C 0.257 176.624 176.600 -0.388 0.000 1.049 200 K CA 0.179 56.184 56.287 -0.470 0.000 0.979 200 K CB 0.130 32.192 32.500 -0.729 0.000 0.773 200 K HN 0.589 nan 8.250 nan 0.000 0.474 201 I N 3.117 123.587 120.570 -0.168 0.000 2.668 201 I HA -0.139 4.032 4.170 0.001 0.000 0.285 201 I C 0.227 176.288 176.117 -0.093 0.000 1.168 201 I CA 0.393 61.618 61.300 -0.125 0.000 1.424 201 I CB 0.008 37.983 38.000 -0.040 0.000 1.377 201 I HN 0.466 nan 8.210 nan 0.000 0.560 202 N N 4.614 123.256 118.700 -0.097 0.000 2.782 202 N HA -0.228 4.513 4.740 0.001 0.000 0.251 202 N C 0.158 175.643 175.510 -0.041 0.000 1.101 202 N CA 1.132 54.150 53.050 -0.055 0.000 0.764 202 N CB -0.530 37.942 38.487 -0.025 0.000 1.122 202 N HN 0.785 nan 8.380 nan 0.000 0.561 203 A N -0.529 122.243 122.820 -0.079 0.000 2.600 203 A HA 0.143 4.463 4.320 0.001 0.000 0.252 203 A C 1.556 179.161 177.584 0.034 0.000 1.200 203 A CA 0.397 52.429 52.037 -0.008 0.000 0.981 203 A CB 0.080 19.097 19.000 0.028 0.000 1.207 203 A HN 0.457 nan 8.150 nan 0.000 0.577 204 E N 1.043 121.202 120.200 -0.067 0.000 2.333 204 E HA -0.143 4.207 4.350 0.001 0.000 0.198 204 E C 0.107 176.758 176.600 0.084 0.000 1.007 204 E CA 0.967 57.379 56.400 0.020 0.000 0.845 204 E CB -0.337 29.321 29.700 -0.069 0.000 0.766 204 E HN 0.513 nan 8.360 nan 0.000 0.507 205 N N 0.734 119.465 118.700 0.052 0.000 2.184 205 N HA 0.000 4.741 4.740 0.001 0.000 0.206 205 N C -0.313 175.228 175.510 0.052 0.000 1.151 205 N CA -0.094 52.984 53.050 0.047 0.000 0.878 205 N CB 0.325 38.826 38.487 0.024 0.000 1.014 205 N HN 0.086 nan 8.380 nan 0.000 0.512 206 N N 1.397 120.140 118.700 0.071 0.000 2.527 206 N HA 0.073 4.814 4.740 0.001 0.000 0.236 206 N C 0.362 175.921 175.510 0.082 0.000 0.999 206 N CA -0.073 53.016 53.050 0.065 0.000 0.935 206 N CB 0.647 39.171 38.487 0.062 0.000 1.132 206 N HN -0.058 nan 8.380 nan 0.000 0.511 207 N N 2.464 121.198 118.700 0.058 0.000 2.573 207 N HA -0.060 4.681 4.740 0.001 0.000 0.187 207 N C 0.106 175.642 175.510 0.044 0.000 1.107 207 N CA 1.001 54.081 53.050 0.050 0.000 0.918 207 N CB 0.301 38.806 38.487 0.030 0.000 0.966 207 N HN 0.477 nan 8.380 nan 0.000 0.448 208 D N -1.158 119.268 120.400 0.045 0.000 2.369 208 D HA 0.023 4.664 4.640 0.001 0.000 0.211 208 D C 0.124 176.451 176.300 0.046 0.000 1.077 208 D CA 0.088 54.109 54.000 0.035 0.000 0.842 208 D CB 0.130 40.946 40.800 0.026 0.000 0.947 208 D HN 0.288 nan 8.370 nan 0.000 0.509 209 S N 0.434 116.178 115.700 0.073 0.000 2.576 209 S HA -0.008 4.463 4.470 0.001 0.000 0.272 209 S C 1.276 175.929 174.600 0.088 0.000 1.352 209 S CA -0.460 57.797 58.200 0.095 0.000 1.021 209 S CB 2.062 65.353 63.200 0.153 0.000 0.887 209 S HN 0.147 nan 8.310 nan 0.000 0.542 210 E N 0.501 120.751 120.200 0.084 0.000 2.204 210 E HA -0.216 4.135 4.350 0.001 0.000 0.194 210 E C 1.557 178.191 176.600 0.058 0.000 0.989 210 E CA 0.972 57.401 56.400 0.049 0.000 0.824 210 E CB -0.278 29.447 29.700 0.041 0.000 0.756 210 E HN 0.864 nan 8.360 nan 0.000 0.477 211 Y N 0.783 121.093 120.300 0.017 0.000 2.145 211 Y HA -0.175 4.375 4.550 0.001 0.000 0.286 211 Y C 2.099 178.059 175.900 0.101 0.000 1.145 211 Y CA 1.905 60.025 58.100 0.033 0.000 1.148 211 Y CB -0.683 37.836 38.460 0.098 0.000 0.981 211 Y HN 0.115 nan 8.280 nan 0.000 0.507 212 A N -0.738 122.089 122.820 0.011 0.000 1.930 212 A HA -0.137 4.183 4.320 0.001 0.000 0.217 212 A C 2.385 179.960 177.584 -0.016 0.000 1.175 212 A CA 1.812 53.840 52.037 -0.015 0.000 0.627 212 A CB -1.088 17.952 19.000 0.067 0.000 0.815 212 A HN 0.498 nan 8.150 nan 0.000 0.443 213 S N -0.754 114.924 115.700 -0.037 0.000 2.419 213 S HA -0.173 4.297 4.470 0.001 0.000 0.233 213 S C 1.938 176.461 174.600 -0.128 0.000 1.016 213 S CA 1.502 59.668 58.200 -0.057 0.000 0.974 213 S CB -0.394 62.780 63.200 -0.043 0.000 0.786 213 S HN 0.685 nan 8.310 nan 0.000 0.492 214 M N 0.513 119.963 119.600 -0.250 0.000 2.080 214 M HA -0.153 4.327 4.480 0.001 0.000 0.260 214 M C 1.356 177.381 176.300 -0.459 0.000 1.068 214 M CA 1.818 56.865 55.300 -0.422 0.000 1.109 214 M CB -0.284 31.909 32.600 -0.679 0.000 1.342 214 M HN 0.281 nan 8.290 nan 0.000 0.405 215 F N 0.556 120.358 119.950 -0.247 0.000 2.234 215 F HA -0.114 4.413 4.527 0.001 0.000 0.299 215 F C 2.217 177.940 175.800 -0.129 0.000 1.087 215 F CA 1.305 59.190 58.000 -0.192 0.000 1.340 215 F CB -0.527 38.341 39.000 -0.220 0.000 1.031 215 F HN 0.124 nan 8.300 nan 0.000 0.500 216 K N -0.294 120.126 120.400 0.033 0.000 2.007 216 K HA -0.085 4.235 4.320 0.001 0.000 0.206 216 K C 2.008 178.590 176.600 -0.029 0.000 1.047 216 K CA 1.843 58.132 56.287 0.004 0.000 0.937 216 K CB -0.737 31.759 32.500 -0.007 0.000 0.718 216 K HN 0.113 nan 8.250 nan 0.000 0.438 217 T N 1.936 116.452 114.554 -0.063 0.000 2.788 217 T HA -0.085 4.266 4.350 0.001 0.000 0.268 217 T C 1.720 176.376 174.700 -0.074 0.000 1.044 217 T CA 1.047 63.103 62.100 -0.072 0.000 1.139 217 T CB -0.054 68.755 68.868 -0.098 0.000 0.867 217 T HN 0.106 nan 8.240 nan 0.000 0.454 218 L N 0.524 121.692 121.223 -0.092 0.000 2.509 218 L HA 0.185 4.525 4.340 0.001 0.000 0.222 218 L C 0.388 177.243 176.870 -0.025 0.000 1.123 218 L CA -0.015 54.778 54.840 -0.078 0.000 0.856 218 L CB -0.250 41.734 42.059 -0.124 0.000 0.985 218 L HN 0.256 nan 8.230 nan 0.000 0.456 219 N N 0.564 119.262 118.700 -0.004 0.000 2.740 219 N HA -0.157 4.583 4.740 0.001 0.000 0.248 219 N C -0.119 175.422 175.510 0.053 0.000 1.062 219 N CA 0.852 53.914 53.050 0.021 0.000 0.704 219 N CB -0.812 37.680 38.487 0.008 0.000 0.968 219 N HN 0.382 nan 8.380 nan 0.000 0.547 220 A N -0.167 122.710 122.820 0.094 0.000 2.322 220 A HA 0.776 5.096 4.320 0.001 0.000 0.327 220 A C 0.541 178.243 177.584 0.196 0.000 1.134 220 A CA -0.081 52.043 52.037 0.145 0.000 0.831 220 A CB 1.182 20.269 19.000 0.145 0.000 1.288 220 A HN 0.333 nan 8.150 nan 0.000 0.472 221 S N -0.294 115.481 115.700 0.124 0.000 2.646 221 S HA 0.598 5.069 4.470 0.001 0.000 0.276 221 S C -0.262 174.272 174.600 -0.109 0.000 1.222 221 S CA -0.630 57.562 58.200 -0.015 0.000 1.014 221 S CB 1.164 64.349 63.200 -0.026 0.000 0.991 221 S HN 0.764 nan 8.310 nan 0.000 0.533 222 V N 3.921 123.587 119.914 -0.412 0.000 2.461 222 V HA 0.383 4.503 4.120 0.001 0.000 0.275 222 V C -1.470 174.435 176.094 -0.315 0.000 1.047 222 V CA -1.257 60.700 62.300 -0.570 0.000 0.955 222 V CB 0.415 31.840 31.823 -0.664 0.000 0.988 222 V HN 0.870 nan 8.190 nan 0.000 0.471 223 P HA 0.333 nan 4.420 nan 0.000 0.278 223 P C -0.528 176.382 177.300 -0.650 0.000 1.266 223 P CA -0.565 62.297 63.100 -0.397 0.000 0.807 223 P CB 1.006 32.546 31.700 -0.266 0.000 1.094 224 S N 0.045 115.441 115.700 -0.507 0.000 2.523 224 S HA 0.276 4.746 4.470 0.001 0.000 0.275 224 S C -0.449 173.936 174.600 -0.359 0.000 1.281 224 S CA -0.073 57.903 58.200 -0.373 0.000 1.050 224 S CB -0.377 62.682 63.200 -0.235 0.000 0.937 224 S HN 0.256 nan 8.310 nan 0.000 0.492 225 Y N 1.712 122.025 120.300 0.022 0.000 2.330 225 Y HA 0.504 5.055 4.550 0.000 0.000 0.336 225 Y C 1.152 177.088 175.900 0.060 0.000 1.036 225 Y CA -0.643 57.485 58.100 0.047 0.000 1.125 225 Y CB 1.449 39.904 38.460 -0.007 0.000 1.194 225 Y HN 0.678 nan 8.280 nan 0.000 0.469 226 T N -0.465 114.239 114.554 0.249 0.000 2.865 226 T HA 0.851 5.201 4.350 0.001 0.000 0.294 226 T C 0.185 174.984 174.700 0.165 0.000 1.119 226 T CA -0.329 61.874 62.100 0.171 0.000 1.007 226 T CB 1.620 70.571 68.868 0.138 0.000 1.225 226 T HN 1.265 nan 8.240 nan 0.000 0.515 227 G N 1.049 109.921 108.800 0.121 0.000 2.542 227 G HA2 -0.080 3.880 3.960 0.001 0.000 0.235 227 G HA3 -0.080 3.880 3.960 0.001 0.000 0.235 227 G C -0.327 174.652 174.900 0.133 0.000 1.286 227 G CA 0.236 45.401 45.100 0.107 0.000 0.904 227 G HN 1.405 nan 8.290 nan 0.000 0.577 228 H N 0.666 119.733 119.070 -0.004 0.000 2.836 228 H HA 0.416 4.972 4.556 0.000 0.000 0.368 228 H C 2.183 177.554 175.328 0.071 0.000 1.164 228 H CA 1.579 57.619 56.048 -0.014 0.000 1.425 228 H CB 0.767 30.459 29.762 -0.116 0.000 1.414 228 H HN 0.914 nan 8.280 nan 0.000 0.614 229 T N 0.587 114.805 114.554 -0.560 0.000 3.129 229 T HA 0.507 4.857 4.350 0.001 0.000 0.251 229 T C 0.383 174.964 174.700 -0.199 0.000 1.117 229 T CA 0.148 62.065 62.100 -0.305 0.000 1.034 229 T CB -0.046 68.670 68.868 -0.255 0.000 0.968 229 T HN 0.630 nan 8.240 nan 0.000 0.526 230 A N 0.797 123.392 122.820 -0.374 0.000 2.594 230 A HA 0.653 4.973 4.320 0.001 0.000 0.295 230 A C 0.779 178.347 177.584 -0.027 0.000 1.071 230 A CA -0.194 51.776 52.037 -0.111 0.000 0.685 230 A CB 1.089 20.054 19.000 -0.058 0.000 1.285 230 A HN 0.218 nan 8.150 nan 0.000 0.405 231 T N -3.265 111.188 114.554 -0.169 0.000 3.022 231 T HA 0.201 4.551 4.350 0.001 0.000 0.250 231 T C -0.097 174.606 174.700 0.005 0.000 1.060 231 T CA 0.541 62.605 62.100 -0.061 0.000 1.013 231 T CB -0.031 68.670 68.868 -0.277 0.000 0.982 231 T HN 0.872 nan 8.240 nan 0.000 0.508 232 W N 2.310 123.445 121.300 -0.276 0.000 2.521 232 W HA 0.610 5.270 4.660 0.001 0.000 0.310 232 W C -2.149 174.222 176.519 -0.247 0.000 1.000 232 W CA -1.333 55.734 57.345 -0.463 0.000 1.353 232 W CB 1.219 30.325 29.460 -0.590 0.000 1.276 232 W HN -0.081 nan 8.180 nan 0.000 0.417 233 D N 3.933 124.010 120.400 -0.538 0.000 2.440 233 D HA 0.362 5.002 4.640 0.001 0.000 0.252 233 D C 0.723 176.752 176.300 -0.452 0.000 1.180 233 D CA 0.006 53.798 54.000 -0.347 0.000 0.894 233 D CB 1.752 42.613 40.800 0.102 0.000 1.111 233 D HN 0.425 nan 8.370 nan 0.000 0.544 234 A N 2.433 124.917 122.820 -0.560 0.000 2.209 234 A HA -0.057 4.264 4.320 0.001 0.000 0.212 234 A C 1.795 179.277 177.584 -0.170 0.000 1.158 234 A CA 1.468 53.270 52.037 -0.391 0.000 0.742 234 A CB -0.355 18.415 19.000 -0.384 0.000 0.790 234 A HN 0.557 nan 8.150 nan 0.000 0.472 235 T N -4.147 110.338 114.554 -0.115 0.000 3.081 235 T HA 0.003 4.354 4.350 0.001 0.000 0.255 235 T C 1.346 176.044 174.700 -0.002 0.000 1.113 235 T CA 1.687 63.766 62.100 -0.035 0.000 1.082 235 T CB -0.223 68.641 68.868 -0.006 0.000 0.939 235 T HN 0.550 nan 8.240 nan 0.000 0.506 236 T N -2.328 112.232 114.554 0.009 0.000 2.993 236 T HA 0.266 4.616 4.350 0.001 0.000 0.260 236 T C 0.377 175.122 174.700 0.074 0.000 0.939 236 T CA -0.502 61.625 62.100 0.045 0.000 0.886 236 T CB -0.187 68.712 68.868 0.053 0.000 1.209 236 T HN 0.282 nan 8.240 nan 0.000 0.518 237 N N 2.181 120.872 118.700 -0.015 0.000 2.422 237 N HA 0.204 4.945 4.740 0.001 0.000 0.266 237 N C 1.379 176.873 175.510 -0.027 0.000 1.007 237 N CA 0.528 53.530 53.050 -0.079 0.000 0.941 237 N CB 2.108 40.341 38.487 -0.424 0.000 1.115 237 N HN 0.360 nan 8.380 nan 0.000 0.492 238 S N 4.213 119.959 115.700 0.076 0.000 2.399 238 S HA -0.112 4.358 4.470 0.001 0.000 0.231 238 S C 1.903 176.705 174.600 0.337 0.000 1.022 238 S CA 0.672 58.991 58.200 0.198 0.000 0.983 238 S CB -0.244 63.093 63.200 0.229 0.000 0.803 238 S HN 0.662 nan 8.310 nan 0.000 0.480 239 I N 2.042 122.720 120.570 0.180 0.000 2.277 239 I HA -0.024 4.146 4.170 0.001 0.000 0.243 239 I C 3.098 179.231 176.117 0.026 0.000 1.094 239 I CA 0.984 62.319 61.300 0.058 0.000 1.393 239 I CB -0.698 37.144 38.000 -0.263 0.000 1.078 239 I HN 0.408 nan 8.210 nan 0.000 0.417 240 A N 0.884 123.620 122.820 -0.140 0.000 1.933 240 A HA -0.257 4.063 4.320 0.001 0.000 0.218 240 A C 2.375 179.912 177.584 -0.078 0.000 1.175 240 A CA 1.857 53.761 52.037 -0.220 0.000 0.628 240 A CB -0.526 18.052 19.000 -0.702 0.000 0.814 240 A HN 0.360 nan 8.150 nan 0.000 0.444 241 K N -1.875 118.513 120.400 -0.021 0.000 2.097 241 K HA -0.199 4.121 4.320 0.001 0.000 0.206 241 K C 1.880 178.561 176.600 0.135 0.000 1.049 241 K CA 1.649 57.961 56.287 0.041 0.000 0.933 241 K CB -0.354 32.188 32.500 0.069 0.000 0.717 241 K HN 0.526 nan 8.250 nan 0.000 0.442 242 Y N 1.544 121.920 120.300 0.127 0.000 2.163 242 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 242 Y C 1.467 177.396 175.900 0.049 0.000 1.136 242 Y CA 2.157 60.340 58.100 0.138 0.000 1.147 242 Y CB -0.227 38.438 38.460 0.342 0.000 0.987 242 Y HN 0.222 nan 8.280 nan 0.000 0.509 243 N N -1.603 117.155 118.700 0.097 0.000 2.207 243 N HA -0.056 4.684 4.740 0.001 0.000 0.182 243 N C -0.571 174.570 175.510 -0.616 0.000 1.020 243 N CA 0.801 53.723 53.050 -0.214 0.000 0.858 243 N CB 0.028 38.542 38.487 0.045 0.000 0.991 243 N HN 0.138 nan 8.380 nan 0.000 0.427 244 F N -0.076 119.893 119.950 0.032 0.000 2.708 244 F HA 0.329 4.856 4.527 0.000 0.000 0.344 244 F C -1.923 173.843 175.800 -0.058 0.000 1.447 244 F CA -1.763 56.253 58.000 0.026 0.000 1.140 244 F CB 1.431 40.525 39.000 0.157 0.000 1.657 244 F HN -0.124 nan 8.300 nan 0.000 0.598 245 P HA -0.188 nan 4.420 nan 0.000 0.217 245 P C 0.418 177.727 177.300 0.015 0.000 1.148 245 P CA 1.668 64.774 63.100 0.010 0.000 0.828 245 P CB 0.480 32.176 31.700 -0.008 0.000 0.783 246 D N -0.934 119.497 120.400 0.051 0.000 2.369 246 D HA 0.072 4.712 4.640 0.001 0.000 0.211 246 D C 0.192 176.529 176.300 0.061 0.000 1.077 246 D CA 0.237 54.265 54.000 0.046 0.000 0.842 246 D CB 0.149 40.978 40.800 0.049 0.000 0.947 246 D HN 0.104 nan 8.370 nan 0.000 0.509 247 S N 3.275 119.025 115.700 0.083 0.000 2.481 247 S HA 0.217 4.687 4.470 0.001 0.000 0.276 247 S C -2.030 172.575 174.600 0.007 0.000 1.247 247 S CA -0.981 57.273 58.200 0.091 0.000 1.053 247 S CB 1.237 64.546 63.200 0.183 0.000 0.925 247 S HN 0.137 nan 8.310 nan 0.000 0.491 248 P HA 0.155 nan 4.420 nan 0.000 0.269 248 P C -0.377 176.931 177.300 0.013 0.000 1.215 248 P CA -0.391 62.718 63.100 0.015 0.000 0.780 248 P CB 0.398 32.117 31.700 0.032 0.000 0.898 249 A N 2.726 125.534 122.820 -0.021 0.000 2.520 249 A HA 0.111 4.431 4.320 0.001 0.000 0.235 249 A C 0.334 177.964 177.584 0.076 0.000 1.065 249 A CA 0.313 52.341 52.037 -0.016 0.000 0.764 249 A CB -0.321 18.669 19.000 -0.016 0.000 1.002 249 A HN 0.612 nan 8.150 nan 0.000 0.502 250 E N -0.856 119.432 120.200 0.147 0.000 2.343 250 E HA 0.395 4.745 4.350 0.001 0.000 0.270 250 E C -1.906 174.768 176.600 0.123 0.000 0.895 250 E CA -0.448 56.051 56.400 0.166 0.000 0.767 250 E CB 2.193 32.034 29.700 0.234 0.000 1.248 250 E HN 0.622 nan 8.360 nan 0.000 0.440 251 Y N 2.732 123.027 120.300 -0.008 0.000 2.464 251 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 251 Y C -0.076 175.783 175.900 -0.068 0.000 0.969 251 Y CA -0.152 57.895 58.100 -0.089 0.000 1.270 251 Y CB 0.306 38.655 38.460 -0.186 0.000 1.103 251 Y HN 0.454 nan 8.280 nan 0.000 0.491 252 L N 3.280 124.448 121.223 -0.093 0.000 2.920 252 L HA 0.359 4.700 4.340 0.001 0.000 0.257 252 L C -0.681 176.169 176.870 -0.033 0.000 1.150 252 L CA -0.026 54.857 54.840 0.073 0.000 0.959 252 L CB 0.527 42.664 42.059 0.129 0.000 1.321 252 L HN 0.470 nan 8.230 nan 0.000 0.555 253 D N -0.209 119.979 120.400 -0.354 0.000 2.193 253 D HA 0.546 5.186 4.640 0.001 0.000 0.244 253 D C -1.115 174.984 176.300 -0.335 0.000 1.064 253 D CA 0.060 53.938 54.000 -0.204 0.000 0.845 253 D CB 1.249 41.982 40.800 -0.111 0.000 1.148 253 D HN -0.123 nan 8.370 nan 0.000 0.464 254 Y N 0.555 120.958 120.300 0.172 0.000 2.615 254 Y HA 0.605 5.156 4.550 0.001 0.000 0.341 254 Y C -0.493 175.499 175.900 0.153 0.000 1.089 254 Y CA -1.163 57.079 58.100 0.236 0.000 1.049 254 Y CB 1.622 40.243 38.460 0.268 0.000 1.296 254 Y HN 0.182 nan 8.280 nan 0.000 0.470 255 I N 3.984 124.760 120.570 0.343 0.000 2.560 255 I HA 0.386 4.556 4.170 0.001 0.000 0.278 255 I C -1.107 175.125 176.117 0.192 0.000 1.089 255 I CA -0.318 61.105 61.300 0.204 0.000 1.086 255 I CB 0.874 38.960 38.000 0.142 0.000 1.202 255 I HN 0.491 nan 8.210 nan 0.000 0.471 256 I N 1.835 122.506 120.570 0.168 0.000 2.797 256 I HA 0.976 5.146 4.170 0.001 0.000 0.307 256 I C -0.283 175.903 176.117 0.116 0.000 1.033 256 I CA -0.793 60.602 61.300 0.158 0.000 1.071 256 I CB 2.190 40.317 38.000 0.211 0.000 1.255 256 I HN 0.424 nan 8.210 nan 0.000 0.445 257 A N 2.550 125.440 122.820 0.116 0.000 2.312 257 A HA 0.575 4.895 4.320 0.001 0.000 0.326 257 A C -0.073 177.582 177.584 0.119 0.000 1.172 257 A CA -0.541 51.569 52.037 0.122 0.000 0.821 257 A CB 1.264 20.349 19.000 0.140 0.000 1.166 257 A HN 0.798 nan 8.150 nan 0.000 0.493 258 S N 0.689 116.462 115.700 0.122 0.000 2.531 258 S HA 0.140 4.610 4.470 0.001 0.000 0.279 258 S C 0.849 175.535 174.600 0.144 0.000 1.305 258 S CA -0.240 58.041 58.200 0.135 0.000 1.058 258 S CB 0.246 63.553 63.200 0.178 0.000 0.899 258 S HN 0.609 nan 8.310 nan 0.000 0.493 259 K N 2.762 123.219 120.400 0.095 0.000 2.418 259 K HA 0.038 4.358 4.320 0.001 0.000 0.195 259 K C 0.303 176.908 176.600 0.009 0.000 1.035 259 K CA 0.429 56.746 56.287 0.051 0.000 1.003 259 K CB 0.100 32.615 32.500 0.026 0.000 0.793 259 K HN 0.592 nan 8.250 nan 0.000 0.494 260 D N 0.162 120.569 120.400 0.011 0.000 2.340 260 D HA 0.028 4.668 4.640 0.001 0.000 0.220 260 D C 0.281 176.287 176.300 -0.490 0.000 1.039 260 D CA 0.707 54.596 54.000 -0.185 0.000 0.866 260 D CB 0.296 40.980 40.800 -0.194 0.000 0.913 260 D HN 0.280 nan 8.370 nan 0.000 0.523 261 H N -0.689 118.350 119.070 -0.052 0.000 3.971 261 H HA 0.563 5.119 4.556 0.001 0.000 0.370 261 H C -0.287 174.979 175.328 -0.104 0.000 1.647 261 H CA -0.782 55.217 56.048 -0.082 0.000 1.211 261 H CB 0.132 29.845 29.762 -0.081 0.000 1.343 261 H HN -0.180 nan 8.280 nan 0.000 0.748 262 A N 0.875 123.660 122.820 -0.057 0.000 2.505 262 A HA 0.105 4.425 4.320 0.001 0.000 0.271 262 A C -0.565 176.994 177.584 -0.042 0.000 1.112 262 A CA -0.090 51.773 52.037 -0.291 0.000 0.781 262 A CB -1.223 17.146 19.000 -1.051 0.000 1.059 262 A HN 0.554 nan 8.150 nan 0.000 0.508 263 N N 3.663 122.391 118.700 0.046 0.000 2.401 263 N HA 0.406 5.146 4.740 0.001 0.000 0.255 263 N C -2.704 172.949 175.510 0.238 0.000 1.110 263 N CA -0.806 52.325 53.050 0.134 0.000 0.949 263 N CB 0.529 39.055 38.487 0.066 0.000 1.110 263 N HN 0.404 nan 8.380 nan 0.000 0.490 264 P HA 0.010 nan 4.420 nan 0.000 0.265 264 P C 0.465 177.848 177.300 0.137 0.000 1.193 264 P CA -0.106 63.132 63.100 0.229 0.000 0.765 264 P CB 0.666 32.410 31.700 0.074 0.000 0.823 265 S N 1.974 117.759 115.700 0.143 0.000 2.447 265 S HA -0.093 4.377 4.470 0.001 0.000 0.233 265 S C 0.219 174.924 174.600 0.175 0.000 1.006 265 S CA 0.683 58.960 58.200 0.128 0.000 0.957 265 S CB -0.565 62.703 63.200 0.114 0.000 0.773 265 S HN 0.580 nan 8.310 nan 0.000 0.507 266 Y N -0.471 119.831 120.300 0.004 0.000 2.436 266 Y HA 0.640 5.190 4.550 0.000 0.000 0.327 266 Y C -1.731 174.153 175.900 -0.025 0.000 1.138 266 Y CA -1.379 56.713 58.100 -0.013 0.000 1.042 266 Y CB 1.346 39.797 38.460 -0.014 0.000 1.302 266 Y HN 0.205 nan 8.280 nan 0.000 0.439 267 I N 6.134 126.310 120.570 -0.657 0.000 2.548 267 I HA 0.439 4.610 4.170 0.001 0.000 0.287 267 I C -1.748 173.977 176.117 -0.653 0.000 1.103 267 I CA -0.324 60.693 61.300 -0.473 0.000 1.049 267 I CB 1.495 39.370 38.000 -0.208 0.000 1.232 267 I HN 0.828 nan 8.210 nan 0.000 0.429 268 E N 6.641 126.564 120.200 -0.463 0.000 2.227 268 E HA 0.432 4.782 4.350 0.001 0.000 0.268 268 E C -1.344 175.212 176.600 -0.074 0.000 0.907 268 E CA -0.758 55.471 56.400 -0.285 0.000 0.786 268 E CB 1.760 31.410 29.700 -0.083 0.000 1.191 268 E HN 0.676 nan 8.360 nan 0.000 0.411 269 N N 3.549 122.245 118.700 -0.007 0.000 2.483 269 N HA 0.167 4.907 4.740 0.001 0.000 0.267 269 N C -1.363 174.267 175.510 0.200 0.000 0.998 269 N CA -0.418 52.715 53.050 0.138 0.000 0.918 269 N CB 1.491 40.147 38.487 0.281 0.000 1.215 269 N HN 0.272 nan 8.380 nan 0.000 0.500 270 K N 2.784 123.274 120.400 0.151 0.000 2.274 270 K HA 0.352 4.672 4.320 0.001 0.000 0.262 270 K C -0.963 175.702 176.600 0.109 0.000 0.961 270 K CA -0.542 55.830 56.287 0.142 0.000 0.833 270 K CB 1.263 33.827 32.500 0.105 0.000 1.102 270 K HN 0.128 nan 8.250 nan 0.000 0.436 271 V N 6.317 126.300 119.914 0.115 0.000 2.406 271 V HA 0.260 4.380 4.120 0.001 0.000 0.272 271 V C 0.151 176.239 176.094 -0.009 0.000 1.043 271 V CA -0.629 61.699 62.300 0.046 0.000 0.915 271 V CB 0.699 32.555 31.823 0.055 0.000 0.988 271 V HN 0.685 nan 8.190 nan 0.000 0.466 272 L N 4.644 125.815 121.223 -0.087 0.000 2.352 272 L HA 0.558 4.899 4.340 0.001 0.000 0.269 272 L C 0.281 176.914 176.870 -0.395 0.000 1.034 272 L CA -0.498 54.242 54.840 -0.168 0.000 0.806 272 L CB 1.178 43.161 42.059 -0.126 0.000 1.244 272 L HN 0.573 nan 8.230 nan 0.000 0.447 273 Q N 2.076 121.600 119.800 -0.460 0.000 2.831 273 Q HA 0.261 4.602 4.340 0.001 0.000 0.366 273 Q C -2.371 173.449 176.000 -0.301 0.000 0.899 273 Q CA -1.529 53.822 55.803 -0.752 0.000 0.987 273 Q CB 0.960 29.172 28.738 -0.877 0.000 1.382 273 Q HN 0.376 nan 8.270 nan 0.000 0.403 274 P HA 0.136 nan 4.420 nan 0.000 0.276 274 P C -0.577 176.831 177.300 0.180 0.000 1.235 274 P CA -0.259 62.861 63.100 0.033 0.000 0.772 274 P CB 1.115 32.799 31.700 -0.027 0.000 0.871 275 K N 1.664 122.149 120.400 0.141 0.000 2.130 275 K HA 0.357 4.677 4.320 0.001 0.000 0.268 275 K C 0.693 177.268 176.600 -0.042 0.000 0.983 275 K CA -0.403 55.917 56.287 0.056 0.000 0.893 275 K CB 1.628 34.146 32.500 0.030 0.000 1.066 275 K HN 0.590 nan 8.250 nan 0.000 0.450 276 S N 1.889 117.365 115.700 -0.374 0.000 2.687 276 S HA 0.579 5.050 4.470 0.001 0.000 0.283 276 S C -2.308 172.240 174.600 -0.086 0.000 1.170 276 S CA -1.268 56.587 58.200 -0.575 0.000 1.008 276 S CB 1.084 63.668 63.200 -1.026 0.000 1.026 276 S HN 0.321 nan 8.310 nan 0.000 0.541 277 P HA 0.131 nan 4.420 nan 0.000 0.272 277 P C -0.825 176.566 177.300 0.152 0.000 1.230 277 P CA -0.316 62.837 63.100 0.088 0.000 0.788 277 P CB 0.232 31.998 31.700 0.110 0.000 0.949 278 Q N 1.277 121.133 119.800 0.092 0.000 2.330 278 Q HA 0.103 4.443 4.340 0.001 0.000 0.279 278 Q C -0.323 175.784 176.000 0.179 0.000 1.024 278 Q CA 0.645 56.480 55.803 0.054 0.000 0.900 278 Q CB 0.264 28.983 28.738 -0.032 0.000 1.221 278 Q HN 0.528 nan 8.270 nan 0.000 0.396 279 W N 0.817 122.150 121.300 0.056 0.000 2.936 279 W HA 0.566 5.226 4.660 0.001 0.000 0.338 279 W C -1.351 175.234 176.519 0.111 0.000 1.121 279 W CA -1.055 56.338 57.345 0.081 0.000 1.209 279 W CB 0.672 30.193 29.460 0.103 0.000 1.420 279 W HN 0.303 nan 8.180 nan 0.000 0.516 280 T N 2.421 117.105 114.554 0.217 0.000 2.856 280 T HA 0.520 4.870 4.350 0.001 0.000 0.283 280 T C -0.280 174.530 174.700 0.184 0.000 1.008 280 T CA -0.536 61.606 62.100 0.070 0.000 0.997 280 T CB 2.116 70.984 68.868 -0.000 0.000 0.992 280 T HN 0.477 nan 8.240 nan 0.000 0.454 281 V N 0.420 120.402 119.914 0.113 0.000 2.495 281 V HA 0.843 4.964 4.120 0.001 0.000 0.298 281 V C -0.412 175.653 176.094 -0.048 0.000 1.031 281 V CA -0.607 61.745 62.300 0.087 0.000 0.871 281 V CB 1.530 33.402 31.823 0.082 0.000 0.988 281 V HN 0.865 nan 8.190 nan 0.000 0.432 282 T N 4.076 118.587 114.554 -0.071 0.000 2.847 282 T HA 0.665 5.015 4.350 0.001 0.000 0.291 282 T C 0.084 174.663 174.700 -0.202 0.000 0.998 282 T CA -0.291 61.729 62.100 -0.134 0.000 0.967 282 T CB 1.375 70.201 68.868 -0.070 0.000 0.954 282 T HN 1.160 nan 8.240 nan 0.000 0.441 283 S N 2.553 118.015 115.700 -0.396 0.000 2.704 283 S HA 0.489 4.959 4.470 0.001 0.000 0.305 283 S C 1.367 175.699 174.600 -0.447 0.000 1.107 283 S CA -1.173 56.703 58.200 -0.542 0.000 0.993 283 S CB 0.983 63.461 63.200 -1.205 0.000 1.110 283 S HN 0.904 nan 8.310 nan 0.000 0.534 284 W N 0.757 121.924 121.300 -0.221 0.000 2.468 284 W HA -0.028 4.632 4.660 0.001 0.000 0.262 284 W C 0.632 177.157 176.519 0.010 0.000 1.241 284 W CA 0.630 57.941 57.345 -0.057 0.000 1.232 284 W CB -0.994 28.488 29.460 0.036 0.000 1.124 284 W HN 0.730 nan 8.180 nan 0.000 0.597 285 F N 0.630 120.055 119.950 -0.875 0.000 2.682 285 F HA 0.534 5.062 4.527 0.000 0.000 0.308 285 F C 0.161 175.727 175.800 -0.390 0.000 1.093 285 F CA -0.692 56.815 58.000 -0.820 0.000 1.244 285 F CB -0.657 37.406 39.000 -1.563 0.000 1.052 285 F HN -0.013 nan 8.300 nan 0.000 0.573 286 Q N 1.194 120.708 119.800 -0.477 0.000 2.849 286 Q HA 0.246 4.586 4.340 0.001 0.000 0.267 286 Q C -2.096 173.763 176.000 -0.236 0.000 0.957 286 Q CA -0.733 54.936 55.803 -0.223 0.000 0.856 286 Q CB 1.774 30.476 28.738 -0.061 0.000 1.740 286 Q HN 0.322 nan 8.270 nan 0.000 0.441 287 K N 2.459 122.804 120.400 -0.092 0.000 2.502 287 K HA 0.493 4.813 4.320 0.001 0.000 0.254 287 K C -2.150 174.428 176.600 -0.036 0.000 0.947 287 K CA -0.317 55.918 56.287 -0.087 0.000 0.834 287 K CB 1.111 33.561 32.500 -0.084 0.000 1.112 287 K HN 0.502 nan 8.250 nan 0.000 0.427 288 Y N 1.160 121.299 120.300 -0.268 0.000 2.499 288 Y HA 0.401 4.952 4.550 0.001 0.000 0.347 288 Y C -0.602 174.989 175.900 -0.514 0.000 0.987 288 Y CA -0.344 57.507 58.100 -0.414 0.000 1.044 288 Y CB 2.537 40.682 38.460 -0.524 0.000 1.245 288 Y HN 0.469 nan 8.280 nan 0.000 0.461 289 T N 4.497 118.591 114.554 -0.766 0.000 2.829 289 T HA 0.535 4.885 4.350 0.001 0.000 0.280 289 T C -1.521 172.605 174.700 -0.957 0.000 0.999 289 T CA -0.500 61.198 62.100 -0.670 0.000 0.983 289 T CB 0.506 69.105 68.868 -0.449 0.000 0.968 289 T HN 0.356 nan 8.240 nan 0.000 0.446 290 Y N 1.750 121.577 120.300 -0.789 0.000 2.602 290 Y HA 0.494 5.045 4.550 0.001 0.000 0.342 290 Y C 0.927 176.478 175.900 -0.581 0.000 1.029 290 Y CA -1.253 56.419 58.100 -0.714 0.000 1.080 290 Y CB 1.352 39.236 38.460 -0.961 0.000 1.284 290 Y HN 0.639 nan 8.280 nan 0.000 0.485 291 N N -0.740 117.932 118.700 -0.047 0.000 2.466 291 N HA 0.138 4.879 4.740 0.001 0.000 0.272 291 N C -1.416 174.154 175.510 0.101 0.000 1.455 291 N CA -0.176 52.892 53.050 0.030 0.000 0.875 291 N CB 0.407 38.880 38.487 -0.023 0.000 1.372 291 N HN 0.549 nan 8.380 nan 0.000 0.492 292 D N -0.107 120.453 120.400 0.266 0.000 2.457 292 D HA 0.219 4.859 4.640 0.001 0.000 0.240 292 D C 0.151 176.625 176.300 0.289 0.000 1.041 292 D CA -0.466 53.661 54.000 0.212 0.000 0.861 292 D CB 1.650 42.571 40.800 0.203 0.000 1.394 292 D HN -0.017 nan 8.370 nan 0.000 0.473 293 Y N 0.387 120.856 120.300 0.282 0.000 2.457 293 Y HA 0.005 4.556 4.550 0.000 0.000 0.292 293 Y C 1.502 177.464 175.900 0.105 0.000 1.125 293 Y CA 0.462 58.678 58.100 0.193 0.000 1.254 293 Y CB 0.613 39.227 38.460 0.256 0.000 1.012 293 Y HN 0.203 nan 8.280 nan 0.000 0.555 294 S N -1.184 114.667 115.700 0.252 0.000 2.636 294 S HA 0.098 4.569 4.470 0.001 0.000 0.266 294 S C -0.462 174.111 174.600 -0.044 0.000 1.147 294 S CA -0.338 57.916 58.200 0.091 0.000 0.815 294 S CB 0.609 63.818 63.200 0.016 0.000 1.119 294 S HN 0.284 nan 8.310 nan 0.000 0.470 295 D N 0.285 120.545 120.400 -0.233 0.000 2.347 295 D HA 0.042 4.682 4.640 0.001 0.000 0.213 295 D C 0.291 176.468 176.300 -0.204 0.000 0.985 295 D CA 0.671 54.486 54.000 -0.308 0.000 0.879 295 D CB -0.339 40.191 40.800 -0.451 0.000 0.919 295 D HN 0.535 nan 8.370 nan 0.000 0.526 296 H N -0.625 118.400 119.070 -0.075 0.000 2.533 296 H HA 0.270 4.827 4.556 0.001 0.000 0.343 296 H C -0.647 174.700 175.328 0.032 0.000 1.160 296 H CA -0.582 55.468 56.048 0.004 0.000 1.218 296 H CB 1.292 31.102 29.762 0.080 0.000 1.566 296 H HN -0.003 nan 8.280 nan 0.000 0.522 297 Y N 1.955 122.365 120.300 0.184 0.000 2.376 297 Y HA 0.190 4.741 4.550 0.001 0.000 0.325 297 Y C -1.739 174.066 175.900 -0.159 0.000 1.199 297 Y CA -2.051 56.039 58.100 -0.016 0.000 1.206 297 Y CB 1.473 39.900 38.460 -0.056 0.000 1.229 297 Y HN 0.446 nan 8.280 nan 0.000 0.480 298 P HA 0.161 nan 4.420 nan 0.000 0.279 298 P C -1.156 176.069 177.300 -0.124 0.000 1.252 298 P CA -0.255 62.589 63.100 -0.426 0.000 0.811 298 P CB 1.994 33.249 31.700 -0.742 0.000 1.035 299 V N 1.913 121.805 119.914 -0.037 0.000 2.409 299 V HA 0.287 4.407 4.120 0.001 0.000 0.291 299 V C 0.321 176.443 176.094 0.046 0.000 1.020 299 V CA -0.470 61.839 62.300 0.015 0.000 0.848 299 V CB 1.214 33.056 31.823 0.033 0.000 0.990 299 V HN 0.586 nan 8.190 nan 0.000 0.430 300 E N 3.582 123.818 120.200 0.059 0.000 2.109 300 E HA 0.685 5.035 4.350 0.001 0.000 0.278 300 E C -0.427 176.219 176.600 0.076 0.000 0.954 300 E CA -0.508 55.933 56.400 0.068 0.000 0.779 300 E CB 1.410 31.152 29.700 0.071 0.000 1.093 300 E HN 0.845 nan 8.360 nan 0.000 0.401 301 A N 3.702 126.563 122.820 0.068 0.000 2.305 301 A HA 0.525 4.845 4.320 0.001 0.000 0.322 301 A C -0.500 177.112 177.584 0.047 0.000 1.187 301 A CA -0.550 51.520 52.037 0.056 0.000 0.825 301 A CB 1.547 20.579 19.000 0.054 0.000 1.164 301 A HN 0.582 nan 8.150 nan 0.000 0.498 302 T N 2.809 117.389 114.554 0.044 0.000 2.791 302 T HA 0.543 4.894 4.350 0.001 0.000 0.288 302 T C -0.617 174.105 174.700 0.035 0.000 0.999 302 T CA 0.132 62.272 62.100 0.067 0.000 0.952 302 T CB 0.256 69.208 68.868 0.140 0.000 0.938 302 T HN 0.403 nan 8.240 nan 0.000 0.444 303 I N 2.389 122.956 120.570 -0.006 0.000 2.389 303 I HA 0.371 4.542 4.170 0.001 0.000 0.288 303 I C 0.487 176.557 176.117 -0.078 0.000 0.999 303 I CA -0.459 60.797 61.300 -0.073 0.000 1.129 303 I CB 1.906 39.805 38.000 -0.169 0.000 1.288 303 I HN 0.472 nan 8.210 nan 0.000 0.444 304 S N 7.246 122.947 115.700 0.002 0.000 2.499 304 S HA 0.612 5.082 4.470 0.001 0.000 0.275 304 S C -0.064 174.473 174.600 -0.105 0.000 1.257 304 S CA -0.414 57.788 58.200 0.005 0.000 1.050 304 S CB 0.270 63.537 63.200 0.112 0.000 0.937 304 S HN 0.493 nan 8.310 nan 0.000 0.490 305 M N 0.000 119.535 119.600 -0.108 0.000 2.572 305 M HA 0.000 4.480 4.480 0.001 0.000 0.227 305 M CA 0.000 55.263 55.300 -0.062 0.000 0.988 305 M CB 0.000 32.531 32.600 -0.115 0.000 1.302 305 M HN 0.000 nan 8.290 nan 0.000 0.411