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 3if6_1_A DATA FIRST_RESID 25 DATA SEQUENCE VVIRSDWKKF FSDLQAEGAI VIADERQAKH TLSVFDQERA AKRYSPASTF DATA SEQUENCE KIPHTLFALD ADAVRDEFQV FRWXXXXXXX XXXXQDQDLR SAMRNSTVWV DATA SEQUENCE YELFAKDIGE DKARRYLKQI DYGNVDPSXX XGDYWIDGNL KISAHEQILF DATA SEQUENCE LRKLYRNQLP FKVEHQRLVK DLMITEAGRS WILRAKTGWE GRFGWWVGWI DATA SEQUENCE EWPTGPVFFA LNIDTPNRTD DLFXREAIAR AILRSIDALP PN 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 25 V HA 0.000 nan 4.120 nan 0.000 0.244 25 V C 0.000 176.112 176.094 0.031 0.000 1.182 25 V CA 0.000 62.332 62.300 0.054 0.000 1.235 25 V CB 0.000 31.855 31.823 0.053 0.000 1.184 26 V N 5.974 125.902 119.914 0.023 0.000 2.348 26 V HA 0.461 4.582 4.120 0.001 0.000 0.270 26 V C 0.277 176.334 176.094 -0.061 0.000 1.037 26 V CA -0.568 61.717 62.300 -0.025 0.000 0.872 26 V CB 1.497 33.295 31.823 -0.041 0.000 1.002 26 V HN 0.615 nan 8.190 nan 0.000 0.464 27 I N 6.126 126.663 120.570 -0.055 0.000 2.363 27 I HA 0.276 4.447 4.170 0.001 0.000 0.292 27 I C 0.639 176.698 176.117 -0.097 0.000 1.075 27 I CA -0.090 61.179 61.300 -0.052 0.000 1.333 27 I CB 0.583 38.566 38.000 -0.029 0.000 1.415 27 I HN 0.510 nan 8.210 nan 0.000 0.502 28 R N 4.865 125.291 120.500 -0.124 0.000 3.235 28 R HA 0.139 4.479 4.340 0.001 0.000 0.232 28 R C 1.257 177.575 176.300 0.030 0.000 1.475 28 R CA -0.136 55.788 56.100 -0.294 0.000 1.405 28 R CB -0.146 29.597 30.300 -0.929 0.000 1.266 28 R HN 0.638 nan 8.270 nan 0.000 0.650 29 S N -0.045 115.676 115.700 0.036 0.000 2.474 29 S HA -0.141 4.330 4.470 0.001 0.000 0.235 29 S C 1.084 175.717 174.600 0.054 0.000 0.997 29 S CA 0.845 59.114 58.200 0.115 0.000 0.949 29 S CB -0.027 63.214 63.200 0.068 0.000 0.766 29 S HN 0.461 nan 8.310 nan 0.000 0.517 30 D N -0.192 120.195 120.400 -0.022 0.000 2.371 30 D HA -0.097 4.543 4.640 0.001 0.000 0.221 30 D C 0.722 177.165 176.300 0.238 0.000 0.986 30 D CA 0.270 54.292 54.000 0.036 0.000 0.899 30 D CB -0.430 40.383 40.800 0.021 0.000 0.902 30 D HN 0.546 nan 8.370 nan 0.000 0.530 31 W N 1.132 122.466 121.300 0.057 0.000 3.058 31 W HA 0.327 4.987 4.660 0.001 0.000 0.306 31 W C 2.037 178.461 176.519 -0.158 0.000 1.188 31 W CA -1.117 56.313 57.345 0.142 0.000 1.651 31 W CB -0.258 29.369 29.460 0.278 0.000 1.051 31 W HN 0.043 nan 8.180 nan 0.000 0.592 32 K N 2.017 122.271 120.400 -0.243 0.000 2.044 32 K HA -0.283 4.038 4.320 0.001 0.000 0.210 32 K C 2.044 178.554 176.600 -0.150 0.000 1.049 32 K CA 2.258 58.260 56.287 -0.475 0.000 0.927 32 K CB -0.254 32.180 32.500 -0.110 0.000 0.713 32 K HN -0.069 nan 8.250 nan 0.000 0.443 33 K N -0.343 119.943 120.400 -0.191 0.000 2.127 33 K HA -0.237 4.084 4.320 0.001 0.000 0.212 33 K C 1.745 178.157 176.600 -0.312 0.000 1.050 33 K CA 2.316 58.419 56.287 -0.306 0.000 0.929 33 K CB -0.288 31.901 32.500 -0.519 0.000 0.715 33 K HN 0.197 nan 8.250 nan 0.000 0.457 34 F N -0.584 119.330 119.950 -0.060 0.000 2.293 34 F HA 0.012 4.540 4.527 0.002 0.000 0.297 34 F C 1.910 177.570 175.800 -0.235 0.000 1.089 34 F CA 0.662 58.556 58.000 -0.177 0.000 1.377 34 F CB -0.469 38.355 39.000 -0.293 0.000 1.051 34 F HN -0.039 nan 8.300 nan 0.000 0.511 35 F N 0.475 120.412 119.950 -0.022 0.000 2.128 35 F HA -0.175 4.353 4.527 0.001 0.000 0.295 35 F C 2.730 178.513 175.800 -0.030 0.000 1.100 35 F CA 1.603 59.578 58.000 -0.043 0.000 1.260 35 F CB -0.976 37.975 39.000 -0.082 0.000 1.009 35 F HN -0.068 nan 8.300 nan 0.000 0.476 36 S N -0.959 114.825 115.700 0.141 0.000 2.461 36 S HA -0.163 4.308 4.470 0.001 0.000 0.228 36 S C 1.610 176.230 174.600 0.034 0.000 1.005 36 S CA 1.016 59.264 58.200 0.080 0.000 0.942 36 S CB -0.620 62.614 63.200 0.056 0.000 0.776 36 S HN 0.410 nan 8.310 nan 0.000 0.514 37 D N 1.665 122.069 120.400 0.006 0.000 2.221 37 D HA -0.065 4.576 4.640 0.001 0.000 0.204 37 D C 1.259 177.569 176.300 0.016 0.000 0.982 37 D CA 1.009 55.008 54.000 -0.002 0.000 0.857 37 D CB -0.245 40.546 40.800 -0.015 0.000 0.934 37 D HN 0.473 nan 8.370 nan 0.000 0.475 38 L N -0.597 120.632 121.223 0.009 0.000 2.910 38 L HA 0.276 4.617 4.340 0.001 0.000 0.252 38 L C 0.143 177.020 176.870 0.011 0.000 1.195 38 L CA -0.139 54.703 54.840 0.002 0.000 1.003 38 L CB 0.081 42.091 42.059 -0.081 0.000 1.328 38 L HN -0.082 nan 8.230 nan 0.000 0.540 39 Q N -0.174 119.649 119.800 0.039 0.000 2.481 39 Q HA -0.198 4.143 4.340 0.001 0.000 0.272 39 Q C 0.010 176.050 176.000 0.067 0.000 1.157 39 Q CA 0.846 56.680 55.803 0.052 0.000 0.935 39 Q CB -1.053 27.710 28.738 0.043 0.000 1.338 39 Q HN 0.574 nan 8.270 nan 0.000 0.494 40 A N 0.120 123.003 122.820 0.106 0.000 2.325 40 A HA 0.683 5.003 4.320 0.001 0.000 0.333 40 A C -0.258 177.464 177.584 0.231 0.000 1.155 40 A CA -0.606 51.518 52.037 0.146 0.000 0.814 40 A CB 1.060 20.138 19.000 0.130 0.000 1.206 40 A HN 0.109 nan 8.150 nan 0.000 0.482 41 E N 0.679 120.983 120.200 0.174 0.000 2.129 41 E HA 0.611 4.961 4.350 0.001 0.000 0.268 41 E C 0.058 176.728 176.600 0.117 0.000 0.900 41 E CA -0.038 56.437 56.400 0.125 0.000 0.755 41 E CB 1.668 31.412 29.700 0.073 0.000 1.117 41 E HN 1.000 nan 8.360 nan 0.000 0.410 42 G N 0.713 109.540 108.800 0.045 0.000 2.561 42 G HA2 0.691 4.652 3.960 0.001 0.000 0.310 42 G HA3 0.691 4.652 3.960 0.001 0.000 0.310 42 G C -1.614 173.184 174.900 -0.170 0.000 1.292 42 G CA -0.027 45.084 45.100 0.019 0.000 0.811 42 G HN 0.524 nan 8.290 nan 0.000 0.482 43 A N -1.011 121.798 122.820 -0.018 0.000 2.527 43 A HA 0.914 5.234 4.320 0.001 0.000 0.293 43 A C -1.379 176.393 177.584 0.314 0.000 1.117 43 A CA -0.671 51.374 52.037 0.014 0.000 0.723 43 A CB 1.801 20.773 19.000 -0.047 0.000 1.313 43 A HN 1.665 nan 8.150 nan 0.000 0.411 44 I N 0.285 121.092 120.570 0.395 0.000 2.752 44 I HA 0.581 4.752 4.170 0.001 0.000 0.295 44 I C -1.785 174.536 176.117 0.339 0.000 1.219 44 I CA -0.765 60.792 61.300 0.428 0.000 1.030 44 I CB 2.219 40.551 38.000 0.554 0.000 1.259 44 I HN 0.422 nan 8.210 nan 0.000 0.423 45 V N 7.354 127.425 119.914 0.262 0.000 2.409 45 V HA 0.481 4.602 4.120 0.001 0.000 0.291 45 V C -0.308 175.975 176.094 0.315 0.000 1.020 45 V CA -0.552 61.872 62.300 0.206 0.000 0.848 45 V CB 1.424 33.233 31.823 -0.025 0.000 0.990 45 V HN 0.565 nan 8.190 nan 0.000 0.430 46 I N 2.270 123.074 120.570 0.389 0.000 2.441 46 I HA 0.963 5.134 4.170 0.001 0.000 0.295 46 I C 0.036 176.344 176.117 0.319 0.000 0.994 46 I CA -0.476 61.046 61.300 0.370 0.000 1.144 46 I CB 1.913 40.128 38.000 0.358 0.000 1.314 46 I HN 0.615 nan 8.210 nan 0.000 0.445 47 A N 4.540 127.540 122.820 0.300 0.000 2.328 47 A HA 0.436 4.756 4.320 0.001 0.000 0.318 47 A C -0.876 176.837 177.584 0.214 0.000 1.347 47 A CA -0.482 51.707 52.037 0.253 0.000 0.842 47 A CB 0.193 19.333 19.000 0.234 0.000 1.148 47 A HN 0.751 nan 8.150 nan 0.000 0.499 48 D N 2.623 123.111 120.400 0.147 0.000 2.365 48 D HA 0.175 4.816 4.640 0.001 0.000 0.237 48 D C 0.159 176.432 176.300 -0.044 0.000 1.190 48 D CA 0.178 54.222 54.000 0.074 0.000 0.867 48 D CB 0.692 41.555 40.800 0.106 0.000 1.050 48 D HN 0.613 nan 8.370 nan 0.000 0.491 49 E N 2.996 123.101 120.200 -0.159 0.000 2.511 49 E HA 0.145 4.496 4.350 0.001 0.000 0.214 49 E C 1.082 177.594 176.600 -0.145 0.000 1.062 49 E CA -0.188 55.953 56.400 -0.433 0.000 1.213 49 E CB 0.756 30.062 29.700 -0.658 0.000 1.214 49 E HN 0.308 nan 8.360 nan 0.000 0.441 50 R N 0.251 120.736 120.500 -0.024 0.000 2.210 50 R HA 0.074 4.415 4.340 0.001 0.000 0.203 50 R C 0.774 177.117 176.300 0.071 0.000 1.010 50 R CA 0.594 56.717 56.100 0.038 0.000 1.008 50 R CB 0.334 30.646 30.300 0.020 0.000 0.923 50 R HN 0.139 nan 8.270 nan 0.000 0.469 51 Q N -1.321 118.537 119.800 0.096 0.000 2.204 51 Q HA 0.391 4.732 4.340 0.001 0.000 0.254 51 Q C 0.592 176.704 176.000 0.186 0.000 0.981 51 Q CA -0.272 55.601 55.803 0.117 0.000 0.897 51 Q CB 1.620 30.413 28.738 0.093 0.000 1.273 51 Q HN 0.077 nan 8.270 nan 0.000 0.464 52 A N 1.512 124.408 122.820 0.127 0.000 1.948 52 A HA -0.155 4.165 4.320 0.001 0.000 0.220 52 A C 0.581 178.204 177.584 0.066 0.000 1.177 52 A CA 1.505 53.601 52.037 0.097 0.000 0.636 52 A CB -0.095 18.935 19.000 0.050 0.000 0.815 52 A HN 0.494 nan 8.150 nan 0.000 0.449 53 K N 0.506 120.966 120.400 0.100 0.000 2.227 53 K HA 0.329 4.649 4.320 0.001 0.000 0.280 53 K C -1.143 175.616 176.600 0.264 0.000 1.041 53 K CA -0.425 55.916 56.287 0.090 0.000 0.905 53 K CB 0.331 32.868 32.500 0.061 0.000 1.068 53 K HN 0.408 nan 8.250 nan 0.000 0.470 54 H N 1.165 120.268 119.070 0.054 0.000 2.489 54 H HA 0.230 4.787 4.556 0.001 0.000 0.322 54 H C -0.139 175.231 175.328 0.069 0.000 1.091 54 H CA -0.560 55.530 56.048 0.069 0.000 1.291 54 H CB 1.164 30.968 29.762 0.071 0.000 1.436 54 H HN 0.623 nan 8.280 nan 0.000 0.480 55 T N 0.457 115.125 114.554 0.190 0.000 2.944 55 T HA 0.528 4.879 4.350 0.001 0.000 0.284 55 T C -0.297 174.495 174.700 0.154 0.000 1.010 55 T CA -1.001 61.185 62.100 0.144 0.000 1.025 55 T CB 1.551 70.489 68.868 0.117 0.000 1.079 55 T HN 0.226 nan 8.240 nan 0.000 0.516 56 L N 1.610 122.917 121.223 0.141 0.000 2.406 56 L HA 0.582 4.923 4.340 0.001 0.000 0.270 56 L C -0.722 176.240 176.870 0.154 0.000 0.982 56 L CA -0.287 54.655 54.840 0.169 0.000 0.843 56 L CB 1.572 43.732 42.059 0.168 0.000 1.225 56 L HN 0.837 nan 8.230 nan 0.000 0.412 57 S N 3.199 119.012 115.700 0.188 0.000 2.525 57 S HA 0.900 5.371 4.470 0.001 0.000 0.290 57 S C -0.796 173.926 174.600 0.202 0.000 1.152 57 S CA -0.596 57.673 58.200 0.115 0.000 1.072 57 S CB 1.926 65.163 63.200 0.062 0.000 1.027 57 S HN 0.375 nan 8.310 nan 0.000 0.500 58 V N 3.115 123.096 119.914 0.111 0.000 2.733 58 V HA 0.466 4.587 4.120 0.001 0.000 0.306 58 V C -1.351 174.867 176.094 0.206 0.000 1.084 58 V CA -0.760 61.649 62.300 0.182 0.000 0.905 58 V CB 1.692 33.597 31.823 0.135 0.000 1.010 58 V HN 0.844 nan 8.190 nan 0.000 0.424 59 F N 4.036 124.095 119.950 0.182 0.000 2.427 59 F HA 0.626 5.153 4.527 0.001 0.000 0.346 59 F C 0.438 176.225 175.800 -0.020 0.000 1.120 59 F CA -0.297 57.763 58.000 0.100 0.000 1.033 59 F CB 0.969 40.103 39.000 0.223 0.000 1.126 59 F HN 0.768 nan 8.300 nan 0.000 0.462 60 D N 4.459 124.268 120.400 -0.984 0.000 3.357 60 D HA -0.233 4.408 4.640 0.001 0.000 0.238 60 D C 1.082 177.234 176.300 -0.247 0.000 1.126 60 D CA 0.731 54.350 54.000 -0.634 0.000 0.984 60 D CB -0.144 40.258 40.800 -0.664 0.000 0.925 60 D HN 0.894 nan 8.370 nan 0.000 0.414 61 Q N 1.657 121.375 119.800 -0.138 0.000 2.173 61 Q HA -0.235 4.106 4.340 0.001 0.000 0.208 61 Q C 1.466 177.477 176.000 0.017 0.000 0.989 61 Q CA 2.782 58.589 55.803 0.006 0.000 0.872 61 Q CB 0.145 28.896 28.738 0.022 0.000 0.909 61 Q HN 0.674 nan 8.270 nan 0.000 0.420 62 E N -0.412 119.759 120.200 -0.048 0.000 2.028 62 E HA -0.103 4.248 4.350 0.001 0.000 0.190 62 E C 1.993 178.577 176.600 -0.027 0.000 0.984 62 E CA 1.265 57.642 56.400 -0.037 0.000 0.800 62 E CB -0.369 29.291 29.700 -0.066 0.000 0.758 62 E HN 0.296 nan 8.360 nan 0.000 0.448 63 R N 0.499 120.967 120.500 -0.054 0.000 2.148 63 R HA -0.008 4.333 4.340 0.001 0.000 0.227 63 R C 2.083 178.408 176.300 0.042 0.000 1.103 63 R CA 1.049 57.145 56.100 -0.007 0.000 0.983 63 R CB -0.192 30.085 30.300 -0.038 0.000 0.874 63 R HN 0.242 nan 8.270 nan 0.000 0.451 64 A N 0.391 123.219 122.820 0.013 0.000 1.972 64 A HA -0.063 4.258 4.320 0.001 0.000 0.219 64 A C 2.076 179.748 177.584 0.146 0.000 1.169 64 A CA 1.597 53.650 52.037 0.028 0.000 0.635 64 A CB -0.350 18.607 19.000 -0.072 0.000 0.810 64 A HN 0.462 nan 8.150 nan 0.000 0.446 65 A N -1.088 121.831 122.820 0.166 0.000 2.238 65 A HA 0.236 4.557 4.320 0.001 0.000 0.210 65 A C 1.134 178.757 177.584 0.066 0.000 1.179 65 A CA 0.322 52.459 52.037 0.167 0.000 0.827 65 A CB -0.179 18.893 19.000 0.121 0.000 0.856 65 A HN 0.456 nan 8.150 nan 0.000 0.488 66 K N 0.657 121.067 120.400 0.016 0.000 2.202 66 K HA 0.305 4.626 4.320 0.001 0.000 0.264 66 K C -0.382 176.141 176.600 -0.129 0.000 1.010 66 K CA -0.390 55.826 56.287 -0.118 0.000 0.940 66 K CB 0.388 32.749 32.500 -0.231 0.000 0.983 66 K HN 0.286 nan 8.250 nan 0.000 0.475 67 R N 2.315 122.665 120.500 -0.250 0.000 2.460 67 R HA 0.314 4.654 4.340 0.001 0.000 0.303 67 R C -1.318 174.803 176.300 -0.298 0.000 0.968 67 R CA -0.630 55.400 56.100 -0.118 0.000 0.889 67 R CB 1.034 31.307 30.300 -0.045 0.000 1.123 67 R HN 0.500 nan 8.270 nan 0.000 0.455 68 Y N -0.329 120.029 120.300 0.096 0.000 2.524 68 Y HA 0.159 4.710 4.550 0.001 0.000 0.347 68 Y C 0.313 176.443 175.900 0.384 0.000 1.005 68 Y CA -0.640 57.477 58.100 0.028 0.000 1.025 68 Y CB 2.322 40.579 38.460 -0.338 0.000 1.275 68 Y HN 0.497 nan 8.280 nan 0.000 0.460 69 S N 5.044 121.114 115.700 0.617 0.000 2.575 69 S HA 0.000 4.471 4.470 0.001 0.000 0.295 69 S C -1.370 173.667 174.600 0.730 0.000 1.267 69 S CA -0.862 57.676 58.200 0.564 0.000 1.074 69 S CB 0.460 63.946 63.200 0.477 0.000 0.829 69 S HN 0.518 nan 8.310 nan 0.000 0.497 70 P HA -0.011 nan 4.420 nan 0.000 0.218 70 P C 1.051 178.496 177.300 0.243 0.000 1.149 70 P CA 1.557 64.771 63.100 0.189 0.000 0.817 70 P CB -0.474 31.337 31.700 0.185 0.000 0.785 71 A N -0.235 122.792 122.820 0.344 0.000 5.479 71 A HA -0.284 4.036 4.320 0.001 0.000 0.301 71 A C 1.911 179.695 177.584 0.333 0.000 1.961 71 A CA 1.906 54.143 52.037 0.332 0.000 0.716 71 A CB -2.440 16.746 19.000 0.309 0.000 1.266 71 A HN 0.204 nan 8.150 nan 0.000 0.372 72 S N 0.366 116.210 115.700 0.239 0.000 2.515 72 S HA 0.009 4.480 4.470 0.001 0.000 0.231 72 S C 1.873 176.471 174.600 -0.004 0.000 0.987 72 S CA 1.969 60.236 58.200 0.111 0.000 0.936 72 S CB -0.701 62.563 63.200 0.106 0.000 0.766 72 S HN 1.589 nan 8.310 nan 0.000 0.528 73 T N -0.944 113.610 114.554 -0.001 0.000 3.007 73 T HA -0.033 4.318 4.350 0.001 0.000 0.270 73 T C 1.347 175.967 174.700 -0.134 0.000 1.107 73 T CA 0.517 62.554 62.100 -0.106 0.000 1.118 73 T CB -0.566 68.139 68.868 -0.272 0.000 0.889 73 T HN 0.356 nan 8.240 nan 0.000 0.506 74 F N 1.971 121.768 119.950 -0.254 0.000 2.604 74 F HA 0.284 4.812 4.527 0.002 0.000 0.298 74 F C 2.006 177.459 175.800 -0.578 0.000 1.131 74 F CA 0.119 57.866 58.000 -0.421 0.000 1.457 74 F CB -0.259 38.497 39.000 -0.407 0.000 1.095 74 F HN 0.059 nan 8.300 nan 0.000 0.574 75 K N 0.138 120.171 120.400 -0.612 0.000 2.209 75 K HA -0.144 4.177 4.320 0.001 0.000 0.204 75 K C 1.973 178.204 176.600 -0.615 0.000 1.048 75 K CA 1.418 57.223 56.287 -0.803 0.000 0.940 75 K CB -0.147 31.900 32.500 -0.755 0.000 0.729 75 K HN 0.367 nan 8.250 nan 0.000 0.451 76 I N 1.426 121.703 120.570 -0.488 0.000 2.133 76 I HA -0.191 3.980 4.170 0.001 0.000 0.238 76 I C -0.831 175.024 176.117 -0.437 0.000 1.074 76 I CA 1.006 62.119 61.300 -0.312 0.000 1.342 76 I CB -1.115 36.851 38.000 -0.057 0.000 1.053 76 I HN 0.081 nan 8.210 nan 0.000 0.404 77 P HA -0.205 nan 4.420 nan 0.000 0.217 77 P C 1.505 177.835 177.300 -1.616 0.000 1.151 77 P CA 1.774 64.224 63.100 -1.082 0.000 0.828 77 P CB -0.318 30.454 31.700 -1.547 0.000 0.788 78 H N -0.294 117.641 119.070 -1.892 0.000 2.422 78 H HA -0.077 4.480 4.556 0.000 0.000 0.298 78 H C 1.424 176.303 175.328 -0.749 0.000 1.098 78 H CA 1.512 56.693 56.048 -1.446 0.000 1.315 78 H CB 0.190 29.234 29.762 -1.197 0.000 1.382 78 H HN 0.059 nan 8.280 nan 0.000 0.523 79 T N 0.489 114.759 114.554 -0.473 0.000 2.857 79 T HA -0.079 4.272 4.350 0.001 0.000 0.266 79 T C 2.159 176.556 174.700 -0.506 0.000 1.048 79 T CA 0.728 62.610 62.100 -0.362 0.000 1.139 79 T CB -0.115 68.632 68.868 -0.202 0.000 0.874 79 T HN 0.232 nan 8.240 nan 0.000 0.455 80 L N 0.125 120.986 121.223 -0.603 0.000 2.042 80 L HA -0.089 4.252 4.340 0.001 0.000 0.210 80 L C 2.415 178.787 176.870 -0.831 0.000 1.076 80 L CA 1.262 55.610 54.840 -0.821 0.000 0.749 80 L CB -0.649 40.757 42.059 -1.089 0.000 0.893 80 L HN 0.187 nan 8.230 nan 0.000 0.432 81 F N 0.239 119.653 119.950 -0.893 0.000 2.075 81 F HA -0.198 4.329 4.527 -0.000 0.000 0.297 81 F C 2.696 178.149 175.800 -0.579 0.000 1.113 81 F CA 0.937 58.386 58.000 -0.919 0.000 1.218 81 F CB -1.577 37.044 39.000 -0.632 0.000 0.984 81 F HN 0.044 nan 8.300 nan 0.000 0.472 82 A N 0.279 122.897 122.820 -0.337 0.000 1.908 82 A HA -0.144 4.177 4.320 0.001 0.000 0.218 82 A C 2.418 179.693 177.584 -0.515 0.000 1.181 82 A CA 1.471 53.179 52.037 -0.549 0.000 0.627 82 A CB -1.139 17.101 19.000 -1.267 0.000 0.818 82 A HN 0.373 nan 8.150 nan 0.000 0.445 83 L N -0.904 119.979 121.223 -0.566 0.000 2.005 83 L HA -0.205 4.136 4.340 0.001 0.000 0.207 83 L C 2.458 179.009 176.870 -0.530 0.000 1.072 83 L CA 1.858 56.319 54.840 -0.632 0.000 0.744 83 L CB -0.629 40.904 42.059 -0.877 0.000 0.895 83 L HN 0.456 nan 8.230 nan 0.000 0.433 84 D N 0.138 120.314 120.400 -0.374 0.000 2.126 84 D HA -0.241 4.399 4.640 0.001 0.000 0.190 84 D C 1.947 178.318 176.300 0.120 0.000 1.001 84 D CA 1.612 55.642 54.000 0.049 0.000 0.841 84 D CB 0.046 41.041 40.800 0.325 0.000 0.949 84 D HN 0.285 nan 8.370 nan 0.000 0.446 85 A N -0.394 122.489 122.820 0.105 0.000 2.239 85 A HA 0.039 4.360 4.320 0.001 0.000 0.209 85 A C 0.965 178.577 177.584 0.046 0.000 1.171 85 A CA 1.196 53.315 52.037 0.138 0.000 0.768 85 A CB -0.392 18.729 19.000 0.203 0.000 0.790 85 A HN 0.413 nan 8.150 nan 0.000 0.478 86 D N -2.863 117.525 120.400 -0.021 0.000 2.882 86 D HA -0.254 4.387 4.640 0.001 0.000 0.229 86 D C 1.035 177.323 176.300 -0.020 0.000 1.167 86 D CA 1.053 55.039 54.000 -0.024 0.000 0.759 86 D CB -1.217 39.603 40.800 0.033 0.000 1.088 86 D HN 0.559 nan 8.370 nan 0.000 0.425 87 A N -0.977 121.795 122.820 -0.079 0.000 2.024 87 A HA 0.171 4.492 4.320 0.001 0.000 0.220 87 A C 1.199 178.736 177.584 -0.080 0.000 1.164 87 A CA 1.509 53.497 52.037 -0.081 0.000 0.643 87 A CB 0.388 19.268 19.000 -0.200 0.000 0.806 87 A HN 0.723 nan 8.150 nan 0.000 0.451 88 V N -1.927 117.866 119.914 -0.201 0.000 2.888 88 V HA 0.614 4.735 4.120 0.001 0.000 0.309 88 V C 0.570 176.625 176.094 -0.066 0.000 1.114 88 V CA -0.582 61.700 62.300 -0.030 0.000 0.940 88 V CB 2.031 33.779 31.823 -0.126 0.000 1.021 88 V HN 0.370 nan 8.190 nan 0.000 0.426 89 R N 2.985 123.492 120.500 0.011 0.000 2.128 89 R HA 0.398 4.738 4.340 0.001 0.000 0.211 89 R C -0.006 176.309 176.300 0.025 0.000 1.067 89 R CA 1.245 57.356 56.100 0.018 0.000 1.010 89 R CB 0.159 30.484 30.300 0.042 0.000 0.922 89 R HN 0.802 nan 8.270 nan 0.000 0.457 90 D N -2.166 118.240 120.400 0.010 0.000 2.622 90 D HA 0.119 4.760 4.640 0.001 0.000 0.255 90 D C -0.306 175.942 176.300 -0.087 0.000 1.246 90 D CA -0.336 53.672 54.000 0.013 0.000 0.795 90 D CB 1.443 42.300 40.800 0.096 0.000 1.369 90 D HN -0.080 nan 8.370 nan 0.000 0.425 91 E N 0.026 120.064 120.200 -0.270 0.000 2.274 91 E HA 0.015 4.365 4.350 0.001 0.000 0.194 91 E C 1.170 177.504 176.600 -0.443 0.000 0.996 91 E CA 0.961 57.102 56.400 -0.432 0.000 0.840 91 E CB -0.008 29.279 29.700 -0.689 0.000 0.772 91 E HN 0.348 nan 8.360 nan 0.000 0.491 92 F N 0.931 120.875 119.950 -0.009 0.000 2.569 92 F HA 0.094 4.620 4.527 -0.002 0.000 0.295 92 F C 1.212 176.978 175.800 -0.056 0.000 1.115 92 F CA -0.111 57.874 58.000 -0.024 0.000 1.450 92 F CB -0.334 38.653 39.000 -0.021 0.000 1.107 92 F HN -0.052 nan 8.300 nan 0.000 0.563 93 Q N 1.828 121.653 119.800 0.042 0.000 2.274 93 Q HA 0.204 4.544 4.340 0.001 0.000 0.280 93 Q C -0.911 174.921 176.000 -0.281 0.000 1.047 93 Q CA -0.036 55.687 55.803 -0.133 0.000 0.907 93 Q CB 0.757 29.383 28.738 -0.187 0.000 1.171 93 Q HN 0.021 nan 8.270 nan 0.000 0.381 94 V N 6.091 125.813 119.914 -0.319 0.000 2.394 94 V HA 0.364 4.485 4.120 0.001 0.000 0.282 94 V C -0.646 175.204 176.094 -0.407 0.000 1.031 94 V CA -0.465 61.693 62.300 -0.237 0.000 0.881 94 V CB 0.756 32.551 31.823 -0.046 0.000 0.982 94 V HN 0.632 nan 8.190 nan 0.000 0.451 95 F N 4.202 124.250 119.950 0.163 0.000 2.420 95 F HA 0.670 5.196 4.527 -0.001 0.000 0.342 95 F C 0.605 176.685 175.800 0.467 0.000 1.113 95 F CA -0.578 57.605 58.000 0.305 0.000 1.059 95 F CB 1.286 40.420 39.000 0.223 0.000 1.128 95 F HN 0.293 nan 8.300 nan 0.000 0.475 96 R N 2.288 123.142 120.500 0.589 0.000 2.664 96 R HA 0.536 4.877 4.340 0.001 0.000 0.286 96 R C -1.205 175.371 176.300 0.459 0.000 0.967 96 R CA -0.583 55.781 56.100 0.440 0.000 0.933 96 R CB 1.699 32.183 30.300 0.306 0.000 1.146 96 R HN 0.741 nan 8.270 nan 0.000 0.468 110 D N 3.344 123.847 120.400 0.171 0.000 2.383 110 D HA 0.134 4.774 4.640 0.001 0.000 0.252 110 D C 0.071 176.489 176.300 0.197 0.000 1.166 110 D CA 0.575 54.703 54.000 0.213 0.000 0.879 110 D CB 0.818 41.696 40.800 0.130 0.000 1.164 110 D HN -0.004 nan 8.370 nan 0.000 0.462 111 Q N 2.054 122.002 119.800 0.246 0.000 2.293 111 Q HA 0.267 4.608 4.340 0.001 0.000 0.261 111 Q C -0.162 175.945 176.000 0.179 0.000 0.960 111 Q CA -0.796 55.086 55.803 0.131 0.000 0.882 111 Q CB 2.154 30.857 28.738 -0.058 0.000 1.275 111 Q HN 0.475 nan 8.270 nan 0.000 0.445 112 D N 0.471 120.934 120.400 0.104 0.000 2.478 112 D HA 0.098 4.739 4.640 0.001 0.000 0.263 112 D C 0.757 177.104 176.300 0.079 0.000 1.153 112 D CA -0.803 53.260 54.000 0.105 0.000 1.038 112 D CB 0.869 41.690 40.800 0.035 0.000 1.120 112 D HN 0.225 nan 8.370 nan 0.000 0.564 113 L N -0.422 120.844 121.223 0.073 0.000 2.201 113 L HA 0.048 4.388 4.340 0.001 0.000 0.212 113 L C 2.364 179.232 176.870 -0.004 0.000 1.105 113 L CA 1.536 56.395 54.840 0.032 0.000 0.775 113 L CB -0.923 41.142 42.059 0.010 0.000 0.913 113 L HN 0.536 nan 8.230 nan 0.000 0.440 114 R N -1.178 119.307 120.500 -0.025 0.000 2.075 114 R HA -0.099 4.242 4.340 0.001 0.000 0.226 114 R C 2.513 178.807 176.300 -0.010 0.000 1.114 114 R CA 1.304 57.386 56.100 -0.029 0.000 0.972 114 R CB -0.072 30.198 30.300 -0.049 0.000 0.869 114 R HN 0.547 nan 8.270 nan 0.000 0.437 115 S N -0.153 115.544 115.700 -0.004 0.000 2.387 115 S HA -0.025 4.446 4.470 0.001 0.000 0.226 115 S C 2.165 176.761 174.600 -0.006 0.000 1.026 115 S CA 0.732 58.933 58.200 0.001 0.000 0.972 115 S CB -0.210 62.996 63.200 0.011 0.000 0.814 115 S HN 0.381 nan 8.310 nan 0.000 0.477 116 A N 1.869 124.673 122.820 -0.026 0.000 1.902 116 A HA 0.012 4.332 4.320 0.001 0.000 0.217 116 A C 2.260 179.912 177.584 0.114 0.000 1.181 116 A CA 1.957 53.981 52.037 -0.021 0.000 0.623 116 A CB -0.817 18.070 19.000 -0.188 0.000 0.818 116 A HN 0.531 nan 8.150 nan 0.000 0.443 117 M N -0.146 119.510 119.600 0.093 0.000 2.117 117 M HA -0.080 4.401 4.480 0.001 0.000 0.262 117 M C 1.909 178.213 176.300 0.007 0.000 1.065 117 M CA 1.640 56.966 55.300 0.044 0.000 1.114 117 M CB -0.424 32.182 32.600 0.011 0.000 1.361 117 M HN 0.374 nan 8.290 nan 0.000 0.408 118 R N 0.175 120.681 120.500 0.011 0.000 2.240 118 R HA 0.055 4.395 4.340 0.001 0.000 0.203 118 R C 0.191 176.504 176.300 0.021 0.000 1.011 118 R CA 0.659 56.767 56.100 0.013 0.000 1.007 118 R CB -0.381 29.924 30.300 0.008 0.000 0.911 118 R HN 0.584 nan 8.270 nan 0.000 0.468 119 N N -1.867 116.847 118.700 0.022 0.000 2.815 119 N HA 0.146 4.887 4.740 0.001 0.000 0.315 119 N C -0.081 175.451 175.510 0.037 0.000 1.320 119 N CA -0.775 52.293 53.050 0.029 0.000 0.846 119 N CB 1.070 39.573 38.487 0.025 0.000 1.344 119 N HN -0.337 nan 8.380 nan 0.000 0.593 120 S N -1.852 113.879 115.700 0.052 0.000 2.559 120 S HA 0.182 4.653 4.470 0.001 0.000 0.226 120 S C -0.280 174.366 174.600 0.077 0.000 1.000 120 S CA -0.310 57.934 58.200 0.073 0.000 0.948 120 S CB -0.196 63.060 63.200 0.093 0.000 0.870 120 S HN 0.658 nan 8.310 nan 0.000 0.497 121 T N 3.098 117.686 114.554 0.057 0.000 2.793 121 T HA 0.077 4.428 4.350 0.001 0.000 0.289 121 T C 1.612 176.321 174.700 0.015 0.000 0.956 121 T CA 0.113 62.251 62.100 0.063 0.000 1.177 121 T CB 0.977 69.878 68.868 0.055 0.000 0.897 121 T HN 0.244 nan 8.240 nan 0.000 0.533 122 V N 2.904 122.873 119.914 0.092 0.000 3.129 122 V HA 0.022 4.143 4.120 0.001 0.000 0.259 122 V C 2.018 178.163 176.094 0.086 0.000 1.116 122 V CA 0.408 62.776 62.300 0.114 0.000 1.127 122 V CB -0.856 31.056 31.823 0.149 0.000 0.742 122 V HN 1.014 nan 8.190 nan 0.000 0.474 123 W N 0.390 121.700 121.300 0.016 0.000 2.425 123 W HA 0.035 4.696 4.660 0.001 0.000 0.277 123 W C 1.612 178.019 176.519 -0.188 0.000 1.231 123 W CA 1.004 58.327 57.345 -0.036 0.000 1.248 123 W CB -0.996 28.459 29.460 -0.009 0.000 1.117 123 W HN 0.221 nan 8.180 nan 0.000 0.568 124 V N 1.154 120.457 119.914 -1.019 0.000 2.379 124 V HA -0.294 3.827 4.120 0.001 0.000 0.245 124 V C 2.123 177.303 176.094 -1.522 0.000 1.044 124 V CA 1.806 63.206 62.300 -1.499 0.000 1.036 124 V CB -1.199 29.596 31.823 -1.714 0.000 0.664 124 V HN 0.036 nan 8.190 nan 0.000 0.453 125 Y N 0.570 120.361 120.300 -0.849 0.000 2.337 125 Y HA -0.092 4.458 4.550 0.000 0.000 0.293 125 Y C 2.547 178.343 175.900 -0.173 0.000 1.123 125 Y CA 1.261 58.973 58.100 -0.647 0.000 1.201 125 Y CB -0.122 38.090 38.460 -0.413 0.000 1.011 125 Y HN 0.302 nan 8.280 nan 0.000 0.545 126 E N -0.034 120.260 120.200 0.157 0.000 2.077 126 E HA -0.231 4.120 4.350 0.001 0.000 0.193 126 E C 2.009 178.709 176.600 0.167 0.000 0.989 126 E CA 1.223 57.798 56.400 0.292 0.000 0.800 126 E CB -0.306 29.539 29.700 0.241 0.000 0.746 126 E HN 0.319 nan 8.360 nan 0.000 0.452 127 L N 0.500 121.714 121.223 -0.016 0.000 2.012 127 L HA -0.202 4.138 4.340 0.001 0.000 0.210 127 L C 1.996 178.920 176.870 0.090 0.000 1.073 127 L CA 1.678 56.515 54.840 -0.004 0.000 0.748 127 L CB -0.406 41.585 42.059 -0.114 0.000 0.891 127 L HN 0.017 nan 8.230 nan 0.000 0.431 128 F N 0.257 120.112 119.950 -0.157 0.000 2.095 128 F HA -0.180 4.351 4.527 0.006 0.000 0.298 128 F C 2.631 178.494 175.800 0.105 0.000 1.104 128 F CA 0.885 58.785 58.000 -0.168 0.000 1.232 128 F CB -1.805 36.896 39.000 -0.498 0.000 0.987 128 F HN 0.243 nan 8.300 nan 0.000 0.475 129 A N -0.161 122.939 122.820 0.467 0.000 1.883 129 A HA -0.234 4.086 4.320 0.001 0.000 0.217 129 A C 2.255 180.087 177.584 0.414 0.000 1.186 129 A CA 1.929 54.324 52.037 0.597 0.000 0.624 129 A CB -0.671 18.785 19.000 0.759 0.000 0.822 129 A HN 0.168 nan 8.150 nan 0.000 0.444 130 K N 0.260 120.847 120.400 0.311 0.000 2.063 130 K HA -0.131 4.189 4.320 0.001 0.000 0.208 130 K C 1.406 178.122 176.600 0.194 0.000 1.048 130 K CA 1.746 58.166 56.287 0.222 0.000 0.928 130 K CB -0.535 32.065 32.500 0.167 0.000 0.713 130 K HN 0.478 nan 8.250 nan 0.000 0.442 131 D N -0.454 120.066 120.400 0.200 0.000 2.310 131 D HA -0.059 4.582 4.640 0.001 0.000 0.212 131 D C 1.581 177.988 176.300 0.177 0.000 0.965 131 D CA 0.773 54.876 54.000 0.171 0.000 0.879 131 D CB 0.080 40.983 40.800 0.171 0.000 0.921 131 D HN 0.221 nan 8.370 nan 0.000 0.510 132 I N -0.576 120.135 120.570 0.235 0.000 2.628 132 I HA 0.153 4.323 4.170 0.001 0.000 0.255 132 I C 1.201 177.442 176.117 0.208 0.000 1.119 132 I CA 0.423 61.878 61.300 0.259 0.000 1.448 132 I CB -0.041 38.190 38.000 0.386 0.000 1.133 132 I HN 0.061 nan 8.210 nan 0.000 0.438 133 G N 1.197 110.127 108.800 0.216 0.000 2.814 133 G HA2 -0.272 3.689 3.960 0.001 0.000 0.677 133 G HA3 -0.272 3.689 3.960 0.001 0.000 0.677 133 G C 0.324 175.311 174.900 0.145 0.000 1.429 133 G CA 0.063 45.259 45.100 0.160 0.000 0.868 133 G HN 0.360 nan 8.290 nan 0.000 0.553 134 E N -0.667 119.587 120.200 0.091 0.000 2.268 134 E HA -0.108 4.243 4.350 0.001 0.000 0.195 134 E C 1.609 178.196 176.600 -0.021 0.000 0.995 134 E CA 1.353 57.766 56.400 0.022 0.000 0.836 134 E CB 0.036 29.736 29.700 -0.000 0.000 0.763 134 E HN 0.514 nan 8.360 nan 0.000 0.491 135 D N 0.195 120.590 120.400 -0.009 0.000 2.144 135 D HA -0.077 4.563 4.640 0.001 0.000 0.207 135 D C 1.738 177.989 176.300 -0.082 0.000 0.970 135 D CA 0.732 54.706 54.000 -0.044 0.000 0.853 135 D CB -0.049 40.729 40.800 -0.037 0.000 1.007 135 D HN 0.045 nan 8.370 nan 0.000 0.469 136 K N 0.816 121.171 120.400 -0.076 0.000 2.063 136 K HA -0.113 4.207 4.320 0.001 0.000 0.208 136 K C 2.105 178.621 176.600 -0.140 0.000 1.048 136 K CA 1.121 57.293 56.287 -0.191 0.000 0.928 136 K CB -0.084 32.360 32.500 -0.094 0.000 0.713 136 K HN -0.005 nan 8.250 nan 0.000 0.442 137 A N 1.722 124.588 122.820 0.077 0.000 1.873 137 A HA -0.248 4.073 4.320 0.001 0.000 0.218 137 A C 2.057 179.634 177.584 -0.011 0.000 1.193 137 A CA 1.691 53.811 52.037 0.137 0.000 0.629 137 A CB -0.575 18.508 19.000 0.139 0.000 0.826 137 A HN 0.274 nan 8.150 nan 0.000 0.447 138 R N -1.194 119.259 120.500 -0.078 0.000 2.112 138 R HA -0.205 4.136 4.340 0.001 0.000 0.242 138 R C 2.602 178.861 176.300 -0.068 0.000 1.137 138 R CA 1.922 57.974 56.100 -0.079 0.000 0.944 138 R CB -0.419 29.832 30.300 -0.082 0.000 0.857 138 R HN 0.602 nan 8.270 nan 0.000 0.435 139 R N -0.154 120.267 120.500 -0.132 0.000 2.075 139 R HA -0.159 4.182 4.340 0.001 0.000 0.232 139 R C 2.049 178.246 176.300 -0.172 0.000 1.126 139 R CA 1.426 57.424 56.100 -0.168 0.000 0.963 139 R CB -0.215 29.928 30.300 -0.262 0.000 0.858 139 R HN 0.205 nan 8.270 nan 0.000 0.435 140 Y N 1.137 121.270 120.300 -0.278 0.000 2.128 140 Y HA -0.201 4.346 4.550 -0.004 0.000 0.284 140 Y C 2.235 177.991 175.900 -0.240 0.000 1.154 140 Y CA 1.312 59.110 58.100 -0.505 0.000 1.149 140 Y CB -0.566 37.052 38.460 -1.403 0.000 0.976 140 Y HN 0.042 nan 8.280 nan 0.000 0.505 141 L N -0.393 120.882 121.223 0.087 0.000 2.083 141 L HA -0.258 4.083 4.340 0.001 0.000 0.209 141 L C 2.383 179.387 176.870 0.223 0.000 1.083 141 L CA 1.477 56.489 54.840 0.288 0.000 0.752 141 L CB -0.426 41.795 42.059 0.271 0.000 0.899 141 L HN 0.176 nan 8.230 nan 0.000 0.433 142 K N -0.499 119.968 120.400 0.112 0.000 2.103 142 K HA -0.144 4.176 4.320 0.001 0.000 0.204 142 K C 2.081 178.729 176.600 0.081 0.000 1.052 142 K CA 0.901 57.237 56.287 0.083 0.000 0.945 142 K CB -0.086 32.431 32.500 0.028 0.000 0.722 142 K HN 0.391 nan 8.250 nan 0.000 0.443 143 Q N 0.526 120.361 119.800 0.058 0.000 2.152 143 Q HA -0.173 4.168 4.340 0.001 0.000 0.206 143 Q C 2.005 178.063 176.000 0.097 0.000 0.985 143 Q CA 1.687 57.512 55.803 0.037 0.000 0.863 143 Q CB -0.139 28.595 28.738 -0.007 0.000 0.904 143 Q HN 0.474 nan 8.270 nan 0.000 0.422 144 I N -3.578 117.120 120.570 0.213 0.000 3.956 144 I HA 0.217 4.388 4.170 0.001 0.000 0.333 144 I C -0.207 176.103 176.117 0.321 0.000 1.302 144 I CA -0.038 61.454 61.300 0.319 0.000 1.122 144 I CB 0.533 38.853 38.000 0.533 0.000 1.013 144 I HN -0.076 nan 8.210 nan 0.000 0.405 145 D N 1.596 122.144 120.400 0.248 0.000 2.716 145 D HA -0.323 4.318 4.640 0.001 0.000 0.239 145 D C -0.573 175.871 176.300 0.240 0.000 1.125 145 D CA 0.636 54.755 54.000 0.198 0.000 0.681 145 D CB -1.707 39.181 40.800 0.146 0.000 1.070 145 D HN 0.683 nan 8.370 nan 0.000 0.432 146 Y N 0.587 120.976 120.300 0.149 0.000 2.627 146 Y HA 0.458 5.009 4.550 0.002 0.000 0.347 146 Y C 1.543 177.504 175.900 0.101 0.000 1.099 146 Y CA 1.020 59.186 58.100 0.109 0.000 1.408 146 Y CB 0.059 38.586 38.460 0.113 0.000 1.247 146 Y HN 0.383 nan 8.280 nan 0.000 0.506 147 G N 4.576 113.340 108.800 -0.061 0.000 2.611 147 G HA2 -0.503 3.458 3.960 0.001 0.000 0.301 147 G HA3 -0.503 3.458 3.960 0.001 0.000 0.301 147 G C 1.363 176.291 174.900 0.047 0.000 1.233 147 G CA 0.561 45.636 45.100 -0.042 0.000 0.993 147 G HN 0.660 nan 8.290 nan 0.000 0.553 148 N N 1.116 119.850 118.700 0.057 0.000 2.187 148 N HA -0.255 4.485 4.740 0.001 0.000 0.194 148 N C 2.243 177.804 175.510 0.085 0.000 1.002 148 N CA 3.897 56.988 53.050 0.068 0.000 0.882 148 N CB -0.426 38.111 38.487 0.084 0.000 1.003 148 N HN 2.123 nan 8.380 nan 0.000 0.443 149 V N -2.306 117.690 119.914 0.137 0.000 2.305 149 V HA -0.329 3.792 4.120 0.001 0.000 0.118 149 V C -0.415 175.728 176.094 0.082 0.000 0.453 149 V CA 2.072 64.459 62.300 0.145 0.000 1.312 149 V CB -2.456 29.437 31.823 0.118 0.000 1.544 149 V HN 0.508 nan 8.190 nan 0.000 0.972 150 D N 2.045 122.483 120.400 0.063 0.000 2.441 150 D HA 0.554 5.195 4.640 0.001 0.000 0.231 150 D C -1.584 174.694 176.300 -0.036 0.000 1.073 150 D CA -1.953 52.050 54.000 0.004 0.000 0.850 150 D CB 1.908 42.715 40.800 0.012 0.000 1.062 150 D HN 0.393 nan 8.370 nan 0.000 0.524 151 P HA 0.141 nan 4.420 nan 0.000 0.235 151 P C -0.353 176.820 177.300 -0.212 0.000 1.725 151 P CA -0.273 62.535 63.100 -0.487 0.000 0.894 151 P CB 0.047 31.078 31.700 -1.116 0.000 1.704 157 D N 1.663 121.798 120.400 -0.442 0.000 2.401 157 D HA 0.248 4.889 4.640 0.001 0.000 0.254 157 D C 1.172 176.908 176.300 -0.940 0.000 1.192 157 D CA -0.084 53.274 54.000 -1.070 0.000 0.885 157 D CB 0.844 40.690 40.800 -1.590 0.000 1.147 157 D HN 0.521 nan 8.370 nan 0.000 0.478 158 Y N 1.131 121.072 120.300 -0.598 0.000 2.403 158 Y HA -0.111 4.439 4.550 0.000 0.000 0.291 158 Y C 1.715 177.524 175.900 -0.153 0.000 1.143 158 Y CA 0.298 58.279 58.100 -0.199 0.000 1.257 158 Y CB -0.756 37.718 38.460 0.024 0.000 0.984 158 Y HN 0.557 nan 8.280 nan 0.000 0.550 159 W N 0.658 121.661 121.300 -0.494 0.000 3.139 159 W HA 0.293 4.955 4.660 0.004 0.000 0.260 159 W C 0.510 176.944 176.519 -0.141 0.000 1.312 159 W CA 0.279 57.356 57.345 -0.447 0.000 1.606 159 W CB -0.415 28.567 29.460 -0.797 0.000 1.118 159 W HN 0.110 nan 8.180 nan 0.000 0.675 160 I N -2.180 118.130 120.570 -0.434 0.000 4.398 160 I HA 0.207 4.378 4.170 0.001 0.000 0.310 160 I C 1.470 177.472 176.117 -0.191 0.000 1.232 160 I CA 0.400 61.564 61.300 -0.226 0.000 1.312 160 I CB -0.296 37.543 38.000 -0.267 0.000 1.347 160 I HN -0.249 nan 8.210 nan 0.000 0.454 161 D N 1.528 121.766 120.400 -0.270 0.000 2.392 161 D HA 0.257 4.898 4.640 0.001 0.000 0.206 161 D C 1.275 177.519 176.300 -0.093 0.000 1.046 161 D CA 0.627 54.524 54.000 -0.170 0.000 0.865 161 D CB 0.901 41.583 40.800 -0.197 0.000 0.969 161 D HN 0.370 nan 8.370 nan 0.000 0.509 162 G N 0.458 109.213 108.800 -0.074 0.000 2.574 162 G HA2 0.099 4.060 3.960 0.001 0.000 0.248 162 G HA3 0.099 4.060 3.960 0.001 0.000 0.248 162 G C 0.514 175.444 174.900 0.050 0.000 1.422 162 G CA -0.368 44.743 45.100 0.018 0.000 1.051 162 G HN 0.025 nan 8.290 nan 0.000 0.560 163 N N -1.156 117.588 118.700 0.073 0.000 2.236 163 N HA 0.156 4.897 4.740 0.001 0.000 0.196 163 N C 0.164 175.731 175.510 0.095 0.000 1.114 163 N CA -0.492 52.599 53.050 0.069 0.000 0.859 163 N CB 0.470 38.982 38.487 0.042 0.000 0.982 163 N HN 0.193 nan 8.380 nan 0.000 0.493 164 L N 1.803 123.109 121.223 0.139 0.000 2.453 164 L HA 0.192 4.533 4.340 0.001 0.000 0.272 164 L C -0.490 176.481 176.870 0.169 0.000 1.182 164 L CA 0.656 55.594 54.840 0.164 0.000 0.858 164 L CB 0.238 42.427 42.059 0.216 0.000 1.120 164 L HN -0.034 nan 8.230 nan 0.000 0.474 165 K N 6.222 126.716 120.400 0.157 0.000 2.542 165 K HA 0.559 4.879 4.320 0.001 0.000 0.259 165 K C -1.532 175.129 176.600 0.101 0.000 0.932 165 K CA -0.679 55.703 56.287 0.159 0.000 0.820 165 K CB 2.462 35.023 32.500 0.103 0.000 1.345 165 K HN 0.620 nan 8.250 nan 0.000 0.432 166 I N 0.721 121.368 120.570 0.129 0.000 2.994 166 I HA 0.368 4.539 4.170 0.001 0.000 0.306 166 I C -0.933 175.325 176.117 0.235 0.000 1.195 166 I CA -0.403 60.907 61.300 0.016 0.000 1.001 166 I CB 2.372 40.176 38.000 -0.327 0.000 1.244 166 I HN 0.830 nan 8.210 nan 0.000 0.437 167 S N 4.264 120.083 115.700 0.199 0.000 2.681 167 S HA 0.653 5.124 4.470 0.001 0.000 0.299 167 S C 0.946 175.797 174.600 0.418 0.000 1.113 167 S CA -0.064 58.337 58.200 0.336 0.000 1.013 167 S CB 1.688 65.010 63.200 0.202 0.000 1.076 167 S HN 0.881 nan 8.310 nan 0.000 0.534 168 A N 0.586 123.687 122.820 0.468 0.000 1.927 168 A HA -0.182 4.138 4.320 0.001 0.000 0.220 168 A C 1.914 179.618 177.584 0.201 0.000 1.185 168 A CA 2.220 54.494 52.037 0.396 0.000 0.639 168 A CB -1.781 17.358 19.000 0.231 0.000 0.820 168 A HN 1.012 nan 8.150 nan 0.000 0.451 169 H N -0.965 118.219 119.070 0.189 0.000 2.353 169 H HA -0.088 4.469 4.556 0.001 0.000 0.300 169 H C 2.168 177.549 175.328 0.088 0.000 1.090 169 H CA 1.654 57.776 56.048 0.123 0.000 1.327 169 H CB 0.037 29.852 29.762 0.088 0.000 1.383 169 H HN 0.642 nan 8.280 nan 0.000 0.508 170 E N 0.184 120.501 120.200 0.195 0.000 2.150 170 E HA -0.163 4.187 4.350 0.001 0.000 0.193 170 E C 2.172 178.806 176.600 0.057 0.000 0.985 170 E CA 0.514 56.965 56.400 0.086 0.000 0.814 170 E CB 0.146 29.851 29.700 0.008 0.000 0.752 170 E HN 0.509 nan 8.360 nan 0.000 0.466 171 Q N 0.318 120.155 119.800 0.062 0.000 2.096 171 Q HA -0.175 4.166 4.340 0.001 0.000 0.204 171 Q C 2.287 178.380 176.000 0.154 0.000 0.982 171 Q CA 0.948 56.801 55.803 0.084 0.000 0.850 171 Q CB -0.094 28.666 28.738 0.038 0.000 0.901 171 Q HN 0.358 nan 8.270 nan 0.000 0.422 172 I N 0.736 121.377 120.570 0.118 0.000 2.286 172 I HA -0.240 3.931 4.170 0.001 0.000 0.248 172 I C 2.377 178.441 176.117 -0.089 0.000 1.115 172 I CA 1.094 62.414 61.300 0.033 0.000 1.392 172 I CB -0.831 37.217 38.000 0.080 0.000 1.065 172 I HN 0.189 nan 8.210 nan 0.000 0.418 173 L N -0.554 120.676 121.223 0.011 0.000 2.072 173 L HA -0.203 4.138 4.340 0.001 0.000 0.205 173 L C 2.591 179.466 176.870 0.008 0.000 1.079 173 L CA 1.047 55.876 54.840 -0.019 0.000 0.752 173 L CB -0.690 41.397 42.059 0.047 0.000 0.906 173 L HN 0.103 nan 8.230 nan 0.000 0.436 174 F N 0.820 120.762 119.950 -0.013 0.000 2.102 174 F HA -0.217 4.310 4.527 0.000 0.000 0.298 174 F C 2.154 177.975 175.800 0.036 0.000 1.105 174 F CA 1.538 59.573 58.000 0.059 0.000 1.239 174 F CB -0.263 38.829 39.000 0.152 0.000 0.991 174 F HN -0.139 nan 8.300 nan 0.000 0.474 175 L N 0.141 121.272 121.223 -0.154 0.000 2.042 175 L HA -0.228 4.113 4.340 0.001 0.000 0.210 175 L C 2.793 179.418 176.870 -0.408 0.000 1.076 175 L CA 1.761 56.509 54.840 -0.154 0.000 0.749 175 L CB -0.745 41.432 42.059 0.197 0.000 0.893 175 L HN 0.144 nan 8.230 nan 0.000 0.432 176 R N 0.613 120.710 120.500 -0.671 0.000 2.092 176 R HA -0.162 4.179 4.340 0.001 0.000 0.231 176 R C 2.301 178.407 176.300 -0.323 0.000 1.119 176 R CA 1.310 56.944 56.100 -0.777 0.000 0.970 176 R CB 0.026 29.791 30.300 -0.892 0.000 0.864 176 R HN 0.313 nan 8.270 nan 0.000 0.440 177 K N 0.405 120.645 120.400 -0.268 0.000 2.032 177 K HA -0.192 4.129 4.320 0.001 0.000 0.209 177 K C 2.088 178.586 176.600 -0.170 0.000 1.048 177 K CA 1.478 57.665 56.287 -0.168 0.000 0.927 177 K CB -0.338 32.098 32.500 -0.107 0.000 0.712 177 K HN 0.103 nan 8.250 nan 0.000 0.441 178 L N 0.539 121.594 121.223 -0.281 0.000 2.012 178 L HA -0.218 4.123 4.340 0.001 0.000 0.210 178 L C 2.262 179.108 176.870 -0.040 0.000 1.073 178 L CA 1.656 56.401 54.840 -0.158 0.000 0.748 178 L CB -0.724 41.207 42.059 -0.213 0.000 0.891 178 L HN 0.176 nan 8.230 nan 0.000 0.431 179 Y N 0.774 120.902 120.300 -0.286 0.000 2.165 179 Y HA -0.223 4.329 4.550 0.004 0.000 0.286 179 Y C 2.284 178.100 175.900 -0.140 0.000 1.155 179 Y CA 1.860 59.773 58.100 -0.311 0.000 1.164 179 Y CB -0.149 37.911 38.460 -0.667 0.000 0.978 179 Y HN 0.182 nan 8.280 nan 0.000 0.513 180 R N 0.663 121.034 120.500 -0.214 0.000 2.313 180 R HA -0.008 4.333 4.340 0.001 0.000 0.199 180 R C -0.037 176.168 176.300 -0.159 0.000 0.958 180 R CA 0.748 56.711 56.100 -0.228 0.000 1.047 180 R CB -0.780 29.466 30.300 -0.090 0.000 0.955 180 R HN 0.477 nan 8.270 nan 0.000 0.481 181 N N 1.355 119.983 118.700 -0.120 0.000 2.754 181 N HA -0.180 4.560 4.740 0.001 0.000 0.248 181 N C -0.236 175.261 175.510 -0.022 0.000 1.093 181 N CA 0.815 53.833 53.050 -0.053 0.000 0.699 181 N CB -1.208 37.243 38.487 -0.061 0.000 1.016 181 N HN 0.486 nan 8.380 nan 0.000 0.552 182 Q N -0.268 119.518 119.800 -0.022 0.000 2.179 182 Q HA 0.341 4.681 4.340 0.001 0.000 0.213 182 Q C 0.412 176.421 176.000 0.015 0.000 0.833 182 Q CA -0.027 55.770 55.803 -0.010 0.000 0.990 182 Q CB 0.752 29.476 28.738 -0.023 0.000 1.132 182 Q HN 0.390 nan 8.270 nan 0.000 0.493 183 L N 2.493 123.751 121.223 0.059 0.000 2.436 183 L HA 0.235 4.576 4.340 0.001 0.000 0.265 183 L C -1.738 175.134 176.870 0.004 0.000 1.168 183 L CA -1.934 52.973 54.840 0.112 0.000 0.815 183 L CB 0.302 42.559 42.059 0.330 0.000 1.109 183 L HN -0.068 nan 8.230 nan 0.000 0.462 184 P HA 0.161 nan 4.420 nan 0.000 0.235 184 P C -1.163 175.742 177.300 -0.659 0.000 1.765 184 P CA 0.366 63.248 63.100 -0.364 0.000 1.034 184 P CB -0.460 31.018 31.700 -0.369 0.000 1.984 185 F N -0.369 119.645 119.950 0.107 0.000 2.645 185 F HA 0.364 4.889 4.527 -0.004 0.000 0.310 185 F C 0.774 176.621 175.800 0.079 0.000 1.102 185 F CA -1.290 56.791 58.000 0.134 0.000 0.952 185 F CB 1.519 40.615 39.000 0.160 0.000 1.326 185 F HN -0.265 nan 8.300 nan 0.000 0.456 186 K N 0.743 121.301 120.400 0.264 0.000 2.485 186 K HA 0.142 4.463 4.320 0.001 0.000 0.277 186 K C 0.775 177.388 176.600 0.023 0.000 0.990 186 K CA -0.130 56.170 56.287 0.022 0.000 0.994 186 K CB 0.725 33.074 32.500 -0.252 0.000 0.906 186 K HN 0.446 nan 8.250 nan 0.000 0.488 187 V N 2.861 122.769 119.914 -0.010 0.000 2.392 187 V HA -0.294 3.826 4.120 0.001 0.000 0.249 187 V C 2.324 178.406 176.094 -0.021 0.000 1.059 187 V CA 2.279 64.577 62.300 -0.003 0.000 1.051 187 V CB -0.873 30.940 31.823 -0.018 0.000 0.658 187 V HN 0.916 nan 8.190 nan 0.000 0.455 188 E N -0.574 119.577 120.200 -0.082 0.000 2.118 188 E HA -0.292 4.058 4.350 0.001 0.000 0.195 188 E C 2.057 178.644 176.600 -0.022 0.000 0.992 188 E CA 1.815 58.165 56.400 -0.082 0.000 0.804 188 E CB -0.467 29.152 29.700 -0.136 0.000 0.741 188 E HN 0.672 nan 8.360 nan 0.000 0.458 189 H N 1.068 120.141 119.070 0.006 0.000 2.389 189 H HA -0.023 4.538 4.556 0.009 0.000 0.299 189 H C 2.150 177.449 175.328 -0.047 0.000 1.081 189 H CA 1.639 57.666 56.048 -0.035 0.000 1.345 189 H CB -0.226 29.511 29.762 -0.042 0.000 1.393 189 H HN 0.402 nan 8.280 nan 0.000 0.520 190 Q N 0.590 120.460 119.800 0.116 0.000 2.050 190 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 190 Q C 2.448 178.476 176.000 0.047 0.000 0.980 190 Q CA 0.939 56.785 55.803 0.072 0.000 0.840 190 Q CB -0.067 28.724 28.738 0.087 0.000 0.898 190 Q HN 0.420 nan 8.270 nan 0.000 0.424 191 R N 0.392 120.912 120.500 0.033 0.000 2.096 191 R HA -0.182 4.159 4.340 0.001 0.000 0.240 191 R C 2.386 178.691 176.300 0.007 0.000 1.139 191 R CA 1.261 57.374 56.100 0.020 0.000 0.952 191 R CB -0.658 29.645 30.300 0.004 0.000 0.854 191 R HN 0.174 nan 8.270 nan 0.000 0.436 192 L N 1.060 122.286 121.223 0.004 0.000 1.990 192 L HA -0.185 4.156 4.340 0.001 0.000 0.213 192 L C 2.206 179.050 176.870 -0.044 0.000 1.072 192 L CA 1.690 56.516 54.840 -0.023 0.000 0.755 192 L CB -0.663 41.391 42.059 -0.009 0.000 0.889 192 L HN -0.058 nan 8.230 nan 0.000 0.432 193 V N -0.232 119.656 119.914 -0.044 0.000 2.332 193 V HA -0.324 3.796 4.120 0.001 0.000 0.248 193 V C 2.615 178.675 176.094 -0.057 0.000 1.055 193 V CA 2.132 64.391 62.300 -0.068 0.000 1.038 193 V CB -0.701 31.068 31.823 -0.090 0.000 0.651 193 V HN 0.480 nan 8.190 nan 0.000 0.450 194 K N -0.539 119.854 120.400 -0.012 0.000 2.209 194 K HA -0.194 4.126 4.320 0.001 0.000 0.204 194 K C 1.996 178.558 176.600 -0.062 0.000 1.048 194 K CA 1.387 57.669 56.287 -0.008 0.000 0.940 194 K CB -0.233 32.343 32.500 0.128 0.000 0.729 194 K HN 0.503 nan 8.250 nan 0.000 0.451 195 D N 0.926 121.295 120.400 -0.051 0.000 2.149 195 D HA -0.075 4.566 4.640 0.001 0.000 0.201 195 D C 1.746 177.993 176.300 -0.087 0.000 0.972 195 D CA 0.700 54.659 54.000 -0.068 0.000 0.835 195 D CB 0.255 41.021 40.800 -0.057 0.000 0.966 195 D HN 0.135 nan 8.370 nan 0.000 0.476 196 L N 0.098 121.269 121.223 -0.087 0.000 2.362 196 L HA -0.053 4.288 4.340 0.001 0.000 0.219 196 L C 2.407 179.221 176.870 -0.094 0.000 1.134 196 L CA 0.420 55.209 54.840 -0.085 0.000 0.807 196 L CB -0.162 41.852 42.059 -0.076 0.000 0.927 196 L HN 0.017 nan 8.230 nan 0.000 0.447 197 M N -0.773 118.748 119.600 -0.131 0.000 2.502 197 M HA 0.136 4.617 4.480 0.001 0.000 0.243 197 M C 0.505 176.702 176.300 -0.172 0.000 1.130 197 M CA 0.148 55.345 55.300 -0.171 0.000 1.055 197 M CB 0.443 32.880 32.600 -0.272 0.000 1.457 197 M HN 0.037 nan 8.290 nan 0.000 0.488 198 I N 1.622 122.103 120.570 -0.148 0.000 2.752 198 I HA -0.099 4.072 4.170 0.001 0.000 0.286 198 I C 1.430 177.507 176.117 -0.066 0.000 1.180 198 I CA 0.318 61.543 61.300 -0.126 0.000 1.404 198 I CB 0.399 38.328 38.000 -0.117 0.000 1.389 198 I HN 0.332 nan 8.210 nan 0.000 0.549 199 T N 1.299 115.838 114.554 -0.025 0.000 3.014 199 T HA 0.255 4.606 4.350 0.001 0.000 0.250 199 T C 0.406 175.130 174.700 0.040 0.000 1.060 199 T CA -0.103 62.019 62.100 0.037 0.000 1.040 199 T CB 0.519 69.463 68.868 0.127 0.000 0.971 199 T HN 0.676 nan 8.240 nan 0.000 0.497 200 E N -0.774 119.436 120.200 0.017 0.000 2.389 200 E HA 0.579 4.930 4.350 0.001 0.000 0.281 200 E C -2.121 174.362 176.600 -0.194 0.000 1.072 200 E CA -0.668 55.739 56.400 0.011 0.000 0.845 200 E CB 1.765 31.599 29.700 0.222 0.000 1.239 200 E HN 0.404 nan 8.360 nan 0.000 0.434 201 A N 1.121 123.614 122.820 -0.545 0.000 2.597 201 A HA 0.848 5.169 4.320 0.001 0.000 0.292 201 A C -0.911 175.849 177.584 -1.373 0.000 1.057 201 A CA -0.013 51.332 52.037 -1.154 0.000 0.674 201 A CB 1.573 20.203 19.000 -0.616 0.000 1.278 201 A HN 0.648 nan 8.150 nan 0.000 0.416 202 G N -0.653 107.048 108.800 -1.831 0.000 3.086 202 G HA2 0.511 4.472 3.960 0.001 0.000 0.282 202 G HA3 0.511 4.472 3.960 0.001 0.000 0.282 202 G C 0.106 174.612 174.900 -0.657 0.000 1.343 202 G CA -0.519 43.974 45.100 -1.013 0.000 0.895 202 G HN 0.575 nan 8.290 nan 0.000 0.557 203 R N -0.302 120.033 120.500 -0.275 0.000 2.105 203 R HA 0.032 4.373 4.340 0.001 0.000 0.239 203 R C 2.384 178.619 176.300 -0.109 0.000 1.135 203 R CA 1.832 57.853 56.100 -0.132 0.000 0.967 203 R CB -0.443 29.854 30.300 -0.005 0.000 0.861 203 R HN 0.339 nan 8.270 nan 0.000 0.442 204 S N -1.112 114.549 115.700 -0.065 0.000 2.526 204 S HA 0.176 4.647 4.470 0.001 0.000 0.220 204 S C -0.597 173.989 174.600 -0.023 0.000 1.017 204 S CA -0.290 57.968 58.200 0.097 0.000 0.930 204 S CB 0.491 63.934 63.200 0.405 0.000 0.856 204 S HN 0.418 nan 8.310 nan 0.000 0.497 205 W N 0.405 121.465 121.300 -0.398 0.000 3.217 205 W HA 0.682 5.343 4.660 0.001 0.000 0.323 205 W C -2.217 174.042 176.519 -0.432 0.000 1.216 205 W CA -1.069 55.847 57.345 -0.715 0.000 1.194 205 W CB 0.251 28.787 29.460 -1.540 0.000 1.397 205 W HN -0.240 nan 8.180 nan 0.000 0.537 206 I N 3.973 124.424 120.570 -0.198 0.000 2.499 206 I HA 0.263 4.433 4.170 0.001 0.000 0.288 206 I C -1.014 175.081 176.117 -0.037 0.000 1.048 206 I CA -0.982 60.211 61.300 -0.178 0.000 1.062 206 I CB 2.094 40.001 38.000 -0.156 0.000 1.238 206 I HN 0.251 nan 8.210 nan 0.000 0.426 207 L N 7.714 128.963 121.223 0.043 0.000 2.282 207 L HA 0.556 4.897 4.340 0.001 0.000 0.288 207 L C -0.642 176.145 176.870 -0.138 0.000 1.033 207 L CA -0.022 54.845 54.840 0.045 0.000 0.807 207 L CB 0.643 42.865 42.059 0.273 0.000 1.209 207 L HN 0.521 nan 8.230 nan 0.000 0.423 208 R N 5.199 125.465 120.500 -0.389 0.000 2.435 208 R HA 0.895 5.235 4.340 0.001 0.000 0.308 208 R C -1.143 174.809 176.300 -0.581 0.000 0.975 208 R CA -0.612 55.159 56.100 -0.548 0.000 0.867 208 R CB 1.633 31.383 30.300 -0.916 0.000 1.171 208 R HN 0.785 nan 8.270 nan 0.000 0.470 209 A N 2.315 124.945 122.820 -0.317 0.000 2.609 209 A HA 0.760 5.081 4.320 0.001 0.000 0.291 209 A C -1.640 175.885 177.584 -0.099 0.000 1.096 209 A CA -0.762 51.100 52.037 -0.290 0.000 0.684 209 A CB 2.193 21.089 19.000 -0.173 0.000 1.282 209 A HN 0.443 nan 8.150 nan 0.000 0.412 210 K N 0.426 120.772 120.400 -0.090 0.000 2.535 210 K HA 0.622 4.943 4.320 0.001 0.000 0.251 210 K C -0.226 176.535 176.600 0.267 0.000 0.942 210 K CA 0.322 56.655 56.287 0.077 0.000 0.798 210 K CB 1.645 34.125 32.500 -0.034 0.000 1.267 210 K HN 1.096 nan 8.250 nan 0.000 0.434 211 T N -0.277 114.506 114.554 0.382 0.000 2.847 211 T HA 0.851 5.202 4.350 0.001 0.000 0.279 211 T C 0.329 175.216 174.700 0.312 0.000 0.984 211 T CA -0.447 61.914 62.100 0.435 0.000 0.988 211 T CB 1.475 70.540 68.868 0.328 0.000 1.040 211 T HN 0.588 nan 8.240 nan 0.000 0.528 212 G N -0.611 108.433 108.800 0.408 0.000 2.718 212 G HA2 0.517 4.477 3.960 0.001 0.000 0.295 212 G HA3 0.517 4.477 3.960 0.001 0.000 0.295 212 G C -2.540 172.684 174.900 0.540 0.000 1.421 212 G CA -0.942 44.411 45.100 0.421 0.000 0.902 212 G HN 0.853 nan 8.290 nan 0.000 0.501 213 W N 1.476 122.893 121.300 0.194 0.000 3.259 213 W HA 0.592 5.252 4.660 0.001 0.000 0.331 213 W C 0.221 176.731 176.519 -0.015 0.000 1.144 213 W CA -0.885 56.509 57.345 0.082 0.000 1.227 213 W CB 2.319 31.803 29.460 0.039 0.000 1.371 213 W HN 0.523 nan 8.180 nan 0.000 0.491 214 E N 2.622 122.543 120.200 -0.465 0.000 2.340 214 E HA 0.212 4.563 4.350 0.001 0.000 0.198 214 E C 1.260 177.278 176.600 -0.971 0.000 0.961 214 E CA 1.412 57.406 56.400 -0.677 0.000 0.905 214 E CB 0.503 29.637 29.700 -0.944 0.000 0.884 214 E HN 0.964 nan 8.360 nan 0.000 0.491 215 G N 1.157 109.086 108.800 -1.450 0.000 2.796 215 G HA2 -0.213 3.748 3.960 0.001 0.000 0.198 215 G HA3 -0.213 3.748 3.960 0.001 0.000 0.198 215 G C 1.487 176.102 174.900 -0.474 0.000 1.062 215 G CA 0.143 44.503 45.100 -1.234 0.000 0.752 215 G HN 0.227 nan 8.290 nan 0.000 0.487 216 R N -0.047 120.188 120.500 -0.443 0.000 2.237 216 R HA 0.490 4.831 4.340 0.001 0.000 0.195 216 R C 0.427 176.761 176.300 0.057 0.000 0.956 216 R CA 1.142 57.180 56.100 -0.103 0.000 1.029 216 R CB 0.123 30.437 30.300 0.022 0.000 0.972 216 R HN 0.573 nan 8.270 nan 0.000 0.493 217 F N -3.093 116.899 119.950 0.070 0.000 2.686 217 F HA 0.797 5.324 4.527 0.001 0.000 0.311 217 F C -0.372 175.520 175.800 0.155 0.000 1.128 217 F CA -1.626 56.382 58.000 0.014 0.000 0.946 217 F CB 0.885 39.726 39.000 -0.266 0.000 1.336 217 F HN -0.142 nan 8.300 nan 0.000 0.457 218 G N -0.428 108.530 108.800 0.263 0.000 2.672 218 G HA2 0.603 4.564 3.960 0.001 0.000 0.292 218 G HA3 0.603 4.564 3.960 0.001 0.000 0.292 218 G C -2.693 172.302 174.900 0.159 0.000 1.375 218 G CA -0.972 44.320 45.100 0.320 0.000 0.890 218 G HN 0.714 nan 8.290 nan 0.000 0.476 219 W N -1.304 120.167 121.300 0.284 0.000 2.820 219 W HA 0.748 5.410 4.660 0.003 0.000 0.350 219 W C -1.344 175.401 176.519 0.377 0.000 1.116 219 W CA -0.643 56.876 57.345 0.290 0.000 1.146 219 W CB 2.367 31.996 29.460 0.282 0.000 1.433 219 W HN 0.528 nan 8.180 nan 0.000 0.561 220 W N 2.999 124.583 121.300 0.474 0.000 3.042 220 W HA 0.605 5.266 4.660 0.002 0.000 0.337 220 W C -1.549 175.267 176.519 0.496 0.000 1.086 220 W CA -1.440 56.135 57.345 0.383 0.000 1.236 220 W CB 1.028 30.636 29.460 0.246 0.000 1.381 220 W HN 0.350 nan 8.180 nan 0.000 0.472 221 V N 3.999 123.935 119.914 0.036 0.000 3.130 221 V HA 1.082 5.203 4.120 0.001 0.000 0.310 221 V C -0.159 175.529 176.094 -0.676 0.000 1.158 221 V CA -0.171 62.033 62.300 -0.161 0.000 1.029 221 V CB 1.328 33.139 31.823 -0.020 0.000 1.057 221 V HN 1.458 nan 8.190 nan 0.000 0.436 222 G N 1.048 109.200 108.800 -1.080 0.000 2.356 222 G HA2 0.449 4.410 3.960 0.001 0.000 0.266 222 G HA3 0.449 4.410 3.960 0.001 0.000 0.266 222 G C -1.676 172.547 174.900 -1.128 0.000 1.312 222 G CA 0.097 44.562 45.100 -1.058 0.000 0.922 222 G HN 2.349 nan 8.290 nan 0.000 0.480 223 W N -1.402 119.362 121.300 -0.894 0.000 3.025 223 W HA 0.832 5.491 4.660 -0.001 0.000 0.343 223 W C -1.604 174.777 176.519 -0.231 0.000 1.246 223 W CA -1.447 55.504 57.345 -0.657 0.000 1.178 223 W CB 1.086 30.012 29.460 -0.890 0.000 1.463 223 W HN 0.735 nan 8.180 nan 0.000 0.578 224 I N 1.785 122.433 120.570 0.131 0.000 2.465 224 I HA 0.382 4.553 4.170 0.001 0.000 0.291 224 I C -0.676 175.470 176.117 0.048 0.000 1.014 224 I CA -0.800 60.544 61.300 0.072 0.000 1.093 224 I CB 1.623 39.705 38.000 0.135 0.000 1.267 224 I HN 0.611 nan 8.210 nan 0.000 0.431 225 E N 6.031 126.216 120.200 -0.024 0.000 2.216 225 E HA 0.322 4.672 4.350 0.001 0.000 0.279 225 E C -1.757 174.728 176.600 -0.192 0.000 0.997 225 E CA -0.372 56.018 56.400 -0.016 0.000 0.817 225 E CB 1.414 31.170 29.700 0.094 0.000 1.096 225 E HN 0.462 nan 8.360 nan 0.000 0.393 226 W N 1.595 122.952 121.300 0.096 0.000 2.902 226 W HA 0.280 4.941 4.660 0.002 0.000 0.346 226 W C -1.648 174.927 176.519 0.093 0.000 1.139 226 W CA -1.696 55.716 57.345 0.112 0.000 1.139 226 W CB 0.678 30.178 29.460 0.066 0.000 1.439 226 W HN 0.454 nan 8.180 nan 0.000 0.558 227 P HA -0.192 nan 4.420 nan 0.000 0.218 227 P C 1.111 178.521 177.300 0.183 0.000 1.146 227 P CA 2.241 65.474 63.100 0.220 0.000 0.820 227 P CB 0.004 31.823 31.700 0.199 0.000 0.778 228 T N -5.226 109.447 114.554 0.197 0.000 3.060 228 T HA 0.495 4.846 4.350 0.001 0.000 0.249 228 T C 0.884 175.666 174.700 0.137 0.000 1.079 228 T CA 0.211 62.397 62.100 0.144 0.000 1.013 228 T CB 0.193 69.128 68.868 0.111 0.000 0.975 228 T HN 0.287 nan 8.240 nan 0.000 0.518 229 G N 1.677 110.570 108.800 0.155 0.000 2.359 229 G HA2 0.372 4.332 3.960 0.001 0.000 0.314 229 G HA3 0.372 4.332 3.960 0.001 0.000 0.314 229 G C -3.478 171.429 174.900 0.013 0.000 1.364 229 G CA -0.971 44.178 45.100 0.082 0.000 0.978 229 G HN 0.101 nan 8.290 nan 0.000 0.615 230 P HA 0.624 nan 4.420 nan 0.000 0.281 230 P C -0.675 176.415 177.300 -0.350 0.000 1.264 230 P CA -0.613 62.209 63.100 -0.462 0.000 0.824 230 P CB 1.994 32.889 31.700 -1.343 0.000 1.092 231 V N 1.820 121.572 119.914 -0.269 0.000 2.357 231 V HA 0.283 4.404 4.120 0.001 0.000 0.281 231 V C -0.149 175.887 176.094 -0.097 0.000 1.015 231 V CA -0.369 61.884 62.300 -0.078 0.000 0.827 231 V CB 0.107 32.006 31.823 0.127 0.000 1.018 231 V HN 0.341 nan 8.190 nan 0.000 0.432 232 F N 5.382 125.360 119.950 0.047 0.000 2.418 232 F HA 0.686 5.213 4.527 0.000 0.000 0.341 232 F C 0.159 176.026 175.800 0.112 0.000 1.120 232 F CA -0.209 57.791 58.000 -0.000 0.000 1.232 232 F CB 0.811 39.766 39.000 -0.074 0.000 1.175 232 F HN 0.527 nan 8.300 nan 0.000 0.569 233 F N 0.142 120.223 119.950 0.218 0.000 2.601 233 F HA 0.881 5.409 4.527 0.003 0.000 0.309 233 F C -1.122 174.763 175.800 0.141 0.000 1.089 233 F CA -1.847 56.233 58.000 0.134 0.000 0.940 233 F CB 1.515 40.528 39.000 0.022 0.000 1.273 233 F HN 0.546 nan 8.300 nan 0.000 0.450 234 A N 3.623 126.690 122.820 0.411 0.000 2.550 234 A HA 0.623 4.944 4.320 0.001 0.000 0.282 234 A C -2.224 175.632 177.584 0.454 0.000 1.071 234 A CA -0.438 51.851 52.037 0.419 0.000 0.838 234 A CB 0.937 20.148 19.000 0.351 0.000 1.361 234 A HN 1.196 nan 8.150 nan 0.000 0.408 235 L N 4.295 125.821 121.223 0.504 0.000 2.329 235 L HA 0.733 5.074 4.340 0.001 0.000 0.279 235 L C -0.545 176.492 176.870 0.279 0.000 1.014 235 L CA -0.513 54.563 54.840 0.393 0.000 0.814 235 L CB 1.437 43.722 42.059 0.377 0.000 1.257 235 L HN 0.829 nan 8.230 nan 0.000 0.424 236 N N 5.279 123.954 118.700 -0.042 0.000 2.312 236 N HA 0.697 5.438 4.740 0.001 0.000 0.296 236 N C -1.195 174.216 175.510 -0.165 0.000 1.193 236 N CA -0.730 52.082 53.050 -0.397 0.000 0.773 236 N CB 2.763 40.471 38.487 -1.299 0.000 1.435 236 N HN 0.695 nan 8.380 nan 0.000 0.484 237 I N -3.196 117.287 120.570 -0.145 0.000 3.004 237 I HA 0.480 4.651 4.170 0.001 0.000 0.305 237 I C -1.540 174.573 176.117 -0.007 0.000 1.312 237 I CA -1.025 60.267 61.300 -0.013 0.000 0.992 237 I CB 2.075 40.125 38.000 0.082 0.000 1.282 237 I HN 0.190 nan 8.210 nan 0.000 0.449 238 D N 2.157 122.582 120.400 0.041 0.000 2.313 238 D HA 0.378 5.019 4.640 0.001 0.000 0.247 238 D C 0.148 176.517 176.300 0.116 0.000 1.094 238 D CA 0.110 54.176 54.000 0.110 0.000 0.925 238 D CB 1.680 42.541 40.800 0.102 0.000 1.188 238 D HN 0.784 nan 8.370 nan 0.000 0.430 239 T N -1.744 112.911 114.554 0.169 0.000 3.427 239 T HA 0.291 4.642 4.350 0.001 0.000 0.306 239 T C -1.981 172.817 174.700 0.163 0.000 1.733 239 T CA -1.360 60.839 62.100 0.166 0.000 1.599 239 T CB 1.123 70.167 68.868 0.292 0.000 0.964 239 T HN 0.065 nan 8.240 nan 0.000 0.701 240 P HA -0.080 nan 4.420 nan 0.000 0.219 240 P C 0.586 177.944 177.300 0.096 0.000 1.146 240 P CA 1.046 64.205 63.100 0.099 0.000 0.808 240 P CB -0.095 31.651 31.700 0.076 0.000 0.779 241 N N -0.901 117.850 118.700 0.085 0.000 2.268 241 N HA 0.078 4.819 4.740 0.001 0.000 0.204 241 N C 0.397 175.959 175.510 0.086 0.000 1.124 241 N CA -0.426 52.669 53.050 0.075 0.000 0.838 241 N CB 0.166 38.687 38.487 0.056 0.000 0.994 241 N HN -0.102 nan 8.380 nan 0.000 0.489 242 R N -0.776 119.812 120.500 0.147 0.000 3.988 242 R HA -0.235 4.106 4.340 0.001 0.000 0.345 242 R C 1.623 177.884 176.300 -0.066 0.000 0.241 242 R CA 2.078 58.334 56.100 0.259 0.000 1.136 242 R CB -2.205 28.281 30.300 0.310 0.000 1.014 242 R HN 0.431 nan 8.270 nan 0.000 0.555 243 T N -0.523 113.960 114.554 -0.119 0.000 2.849 243 T HA -0.131 4.219 4.350 0.001 0.000 0.270 243 T C 1.282 175.884 174.700 -0.164 0.000 1.066 243 T CA 1.969 63.888 62.100 -0.301 0.000 1.130 243 T CB -0.260 68.525 68.868 -0.139 0.000 0.864 243 T HN 0.344 nan 8.240 nan 0.000 0.481 244 D N 1.299 121.671 120.400 -0.047 0.000 2.371 244 D HA 0.028 4.668 4.640 0.001 0.000 0.221 244 D C 1.229 177.592 176.300 0.105 0.000 0.986 244 D CA 0.548 54.574 54.000 0.043 0.000 0.899 244 D CB -0.171 40.660 40.800 0.051 0.000 0.902 244 D HN 0.416 nan 8.370 nan 0.000 0.530 245 D N -0.900 119.470 120.400 -0.051 0.000 2.423 245 D HA 0.024 4.665 4.640 0.001 0.000 0.208 245 D C 1.855 177.963 176.300 -0.321 0.000 1.068 245 D CA -0.146 53.755 54.000 -0.165 0.000 0.860 245 D CB 0.345 41.078 40.800 -0.111 0.000 0.992 245 D HN 0.029 nan 8.370 nan 0.000 0.504 246 L N 1.097 122.132 121.223 -0.314 0.000 2.079 246 L HA -0.025 4.316 4.340 0.001 0.000 0.210 246 L C 1.077 177.789 176.870 -0.263 0.000 1.081 246 L CA 0.920 55.539 54.840 -0.369 0.000 0.752 246 L CB -1.231 40.549 42.059 -0.466 0.000 0.896 246 L HN 0.085 nan 8.230 nan 0.000 0.433 250 E N 1.534 121.387 120.200 -0.579 0.000 2.106 250 E HA -0.071 4.279 4.350 0.001 0.000 0.192 250 E C 1.823 178.056 176.600 -0.611 0.000 0.984 250 E CA 1.239 57.045 56.400 -0.990 0.000 0.806 250 E CB 0.036 29.054 29.700 -1.137 0.000 0.750 250 E HN 0.381 nan 8.360 nan 0.000 0.458 251 A N 1.164 123.738 122.820 -0.409 0.000 1.883 251 A HA -0.201 4.120 4.320 0.001 0.000 0.217 251 A C 2.132 179.520 177.584 -0.328 0.000 1.186 251 A CA 1.256 53.122 52.037 -0.285 0.000 0.624 251 A CB -0.595 18.333 19.000 -0.121 0.000 0.822 251 A HN 0.146 nan 8.150 nan 0.000 0.444 252 I N -0.315 120.025 120.570 -0.383 0.000 2.202 252 I HA -0.247 3.923 4.170 0.001 0.000 0.242 252 I C 2.989 178.805 176.117 -0.501 0.000 1.091 252 I CA 1.066 62.079 61.300 -0.478 0.000 1.368 252 I CB -0.372 37.216 38.000 -0.686 0.000 1.058 252 I HN 0.343 nan 8.210 nan 0.000 0.410 253 A N 0.844 123.445 122.820 -0.365 0.000 1.908 253 A HA -0.227 4.094 4.320 0.001 0.000 0.218 253 A C 2.405 179.767 177.584 -0.369 0.000 1.181 253 A CA 1.670 53.540 52.037 -0.278 0.000 0.627 253 A CB -0.635 18.404 19.000 0.065 0.000 0.818 253 A HN 0.311 nan 8.150 nan 0.000 0.445 254 R N -0.644 119.644 120.500 -0.352 0.000 2.081 254 R HA -0.095 4.246 4.340 0.001 0.000 0.235 254 R C 2.489 178.546 176.300 -0.405 0.000 1.131 254 R CA 1.206 57.107 56.100 -0.332 0.000 0.960 254 R CB -0.479 29.638 30.300 -0.305 0.000 0.856 254 R HN 0.529 nan 8.270 nan 0.000 0.436 255 A N 1.185 123.713 122.820 -0.486 0.000 1.902 255 A HA -0.159 4.162 4.320 0.001 0.000 0.217 255 A C 2.140 179.098 177.584 -1.044 0.000 1.181 255 A CA 1.272 52.934 52.037 -0.625 0.000 0.623 255 A CB -0.478 18.197 19.000 -0.541 0.000 0.818 255 A HN 0.188 nan 8.150 nan 0.000 0.443 256 I N -0.490 119.360 120.570 -1.201 0.000 2.179 256 I HA -0.272 3.899 4.170 0.001 0.000 0.242 256 I C 2.391 178.022 176.117 -0.810 0.000 1.088 256 I CA 1.261 61.775 61.300 -1.310 0.000 1.357 256 I CB -0.329 36.913 38.000 -1.263 0.000 1.051 256 I HN 0.287 nan 8.210 nan 0.000 0.409 257 L N 0.101 120.988 121.223 -0.561 0.000 2.083 257 L HA -0.186 4.155 4.340 0.001 0.000 0.209 257 L C 2.745 179.454 176.870 -0.268 0.000 1.083 257 L CA 1.330 55.967 54.840 -0.337 0.000 0.752 257 L CB -0.570 41.335 42.059 -0.256 0.000 0.899 257 L HN 0.162 nan 8.230 nan 0.000 0.433 258 R N -0.148 120.175 120.500 -0.295 0.000 2.096 258 R HA -0.151 4.190 4.340 0.001 0.000 0.235 258 R C 2.559 178.747 176.300 -0.188 0.000 1.127 258 R CA 1.644 57.611 56.100 -0.221 0.000 0.968 258 R CB -0.638 29.542 30.300 -0.200 0.000 0.861 258 R HN 0.485 nan 8.270 nan 0.000 0.440 259 S N 1.525 117.080 115.700 -0.241 0.000 2.419 259 S HA -0.107 4.364 4.470 0.001 0.000 0.233 259 S C 1.814 176.402 174.600 -0.020 0.000 1.016 259 S CA 1.191 59.335 58.200 -0.093 0.000 0.974 259 S CB -0.443 62.741 63.200 -0.027 0.000 0.786 259 S HN 0.557 nan 8.310 nan 0.000 0.492 260 I N -2.583 117.944 120.570 -0.071 0.000 3.914 260 I HA 0.390 4.560 4.170 0.001 0.000 0.333 260 I C -0.534 175.527 176.117 -0.092 0.000 1.449 260 I CA -0.235 61.058 61.300 -0.012 0.000 1.135 260 I CB -0.300 37.743 38.000 0.072 0.000 1.073 260 I HN -0.074 nan 8.210 nan 0.000 0.401 261 D N 2.050 122.365 120.400 -0.143 0.000 2.800 261 D HA -0.193 4.448 4.640 0.001 0.000 0.232 261 D C 0.922 177.010 176.300 -0.353 0.000 1.137 261 D CA 0.932 54.794 54.000 -0.230 0.000 0.718 261 D CB -0.439 40.223 40.800 -0.229 0.000 1.084 261 D HN 0.722 nan 8.370 nan 0.000 0.432 262 A N -0.139 122.548 122.820 -0.221 0.000 2.469 262 A HA 0.420 4.741 4.320 0.001 0.000 0.245 262 A C 0.590 178.293 177.584 0.199 0.000 1.221 262 A CA -0.016 51.965 52.037 -0.094 0.000 0.946 262 A CB 0.812 19.827 19.000 0.025 0.000 1.049 262 A HN 0.233 nan 8.150 nan 0.000 0.529 263 L N 0.490 121.710 121.223 -0.005 0.000 2.354 263 L HA 0.452 4.792 4.340 0.001 0.000 0.264 263 L C -2.714 174.076 176.870 -0.133 0.000 1.008 263 L CA -2.396 52.403 54.840 -0.068 0.000 0.819 263 L CB 2.640 44.601 42.059 -0.163 0.000 1.339 263 L HN -0.028 nan 8.230 nan 0.000 0.420 264 P HA 0.162 nan 4.420 nan 0.000 0.271 264 P C -1.991 175.236 177.300 -0.121 0.000 1.218 264 P CA -1.000 62.004 63.100 -0.159 0.000 0.780 264 P CB 0.004 31.593 31.700 -0.185 0.000 0.901 265 P HA -0.234 nan 4.420 nan 0.000 0.219 265 P C -0.869 176.400 177.300 -0.051 0.000 1.153 265 P CA 1.813 64.878 63.100 -0.059 0.000 0.865 265 P CB 0.137 31.817 31.700 -0.034 0.000 0.788 266 N N 0.000 118.678 118.700 -0.036 0.000 1.763 266 N HA 0.000 4.741 4.740 0.001 0.000 0.220 266 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 266 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 266 N HN 0.000 nan 8.380 nan 0.000 0.667