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 3lvl_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLPIYLDYS ATTPVDPRVA EKMMQFMTMD GTFGNPASRS HRFGWQAEEA DATA SEQUENCE VDIARNQIAD LVGADPREIV FTSGATESDN LAIKGAANFY QKKGKHIITS DATA SEQUENCE KTEHKAVLDT CRQLEREGFE VTYLAPQRNG IIDLKELEAA MRDDTILVSI DATA SEQUENCE MHVNNEIGVV QDIAAIGEMC RARGIIYHVD ATQSVGKLPI DLSQLKVDLM DATA SEQUENCE SFSGHKIYGP KGIGALYVRR KPRVRIEAQM HGGGHERGMR SGTLPVHQIV DATA SEQUENCE GMGEAYRIAK EEMATEMERL RGLRNRLWNG IKDIEEVYLN GDLEHGAPNI DATA SEQUENCE LNVSFNYVEG ESLIMALKDL AVSSGSAXXX XXLEPSYVLR ALGLNDELAH DATA SEQUENCE SSIRFSLGRF TTEEEIDYTI ELVRKSIGRL RDLSPLWEMY KQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.276 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.277 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.071 0.000 1.302 2 K N 1.060 121.416 120.400 -0.073 0.000 2.212 2 K HA 0.559 4.867 4.320 -0.020 0.000 0.388 2 K C -2.433 174.123 176.600 -0.073 0.000 1.624 2 K CA -0.414 55.838 56.287 -0.058 0.000 1.232 2 K CB -1.051 31.425 32.500 -0.039 0.000 1.420 2 K HN 0.689 nan 8.250 nan 0.000 0.461 3 L N 3.388 124.564 121.223 -0.077 0.000 2.343 3 L HA 0.779 5.107 4.340 -0.020 0.000 0.275 3 L C -1.088 175.765 176.870 -0.029 0.000 1.056 3 L CA -1.717 53.082 54.840 -0.068 0.000 0.804 3 L CB 1.106 43.120 42.059 -0.076 0.000 1.203 3 L HN 0.767 nan 8.230 nan 0.000 0.440 4 P HA 0.334 nan 4.420 nan 0.000 0.276 4 P C -0.731 176.579 177.300 0.017 0.000 1.244 4 P CA -0.433 62.668 63.100 0.002 0.000 0.801 4 P CB 0.774 32.490 31.700 0.026 0.000 1.006 5 I N 1.711 122.292 120.570 0.019 0.000 2.452 5 I HA 0.019 4.177 4.170 -0.020 0.000 0.287 5 I C 0.356 176.543 176.117 0.117 0.000 1.079 5 I CA -0.600 60.736 61.300 0.059 0.000 1.387 5 I CB -0.143 37.886 38.000 0.049 0.000 1.404 5 I HN 0.334 nan 8.210 nan 0.000 0.522 6 Y N 7.842 128.145 120.300 0.004 0.000 2.584 6 Y HA 0.255 4.793 4.550 -0.021 0.000 0.351 6 Y C 0.170 176.080 175.900 0.016 0.000 1.030 6 Y CA -0.058 58.008 58.100 -0.057 0.000 1.332 6 Y CB 0.257 38.610 38.460 -0.179 0.000 1.148 6 Y HN 0.469 nan 8.280 nan 0.000 0.528 7 L N 5.871 126.898 121.223 -0.328 0.000 3.209 7 L HA 0.239 4.567 4.340 -0.020 0.000 0.279 7 L C 0.012 176.690 176.870 -0.320 0.000 1.301 7 L CA 0.084 54.851 54.840 -0.121 0.000 1.004 7 L CB 0.312 42.450 42.059 0.131 0.000 1.402 7 L HN 0.478 nan 8.230 nan 0.000 0.577 8 D N -1.147 118.690 120.400 -0.939 0.000 2.891 8 D HA 0.103 4.731 4.640 -0.020 0.000 0.312 8 D C 1.062 177.076 176.300 -0.477 0.000 1.354 8 D CA -0.289 53.327 54.000 -0.640 0.000 0.838 8 D CB 0.319 40.785 40.800 -0.556 0.000 1.117 8 D HN 0.131 nan 8.370 nan 0.000 0.473 9 Y N -0.087 120.083 120.300 -0.218 0.000 2.403 9 Y HA -0.102 4.436 4.550 -0.021 0.000 0.291 9 Y C 2.461 178.349 175.900 -0.020 0.000 1.143 9 Y CA 0.846 58.976 58.100 0.050 0.000 1.257 9 Y CB 0.053 38.569 38.460 0.093 0.000 0.984 9 Y HN 0.069 nan 8.280 nan 0.000 0.550 10 S N -0.569 115.178 115.700 0.079 0.000 2.453 10 S HA -0.099 4.359 4.470 -0.020 0.000 0.231 10 S C 2.259 176.863 174.600 0.007 0.000 1.005 10 S CA 0.726 58.937 58.200 0.017 0.000 0.949 10 S CB -0.291 62.914 63.200 0.008 0.000 0.774 10 S HN 0.528 nan 8.310 nan 0.000 0.510 11 A N 0.209 123.047 122.820 0.030 0.000 1.872 11 A HA 0.211 4.519 4.320 -0.020 0.000 0.214 11 A C 1.253 178.916 177.584 0.132 0.000 1.187 11 A CA 1.221 53.304 52.037 0.077 0.000 0.614 11 A CB -0.066 18.977 19.000 0.071 0.000 0.826 11 A HN 0.413 nan 8.150 nan 0.000 0.442 12 T N -2.084 112.555 114.554 0.142 0.000 2.827 12 T HA 0.485 4.823 4.350 -0.020 0.000 0.328 12 T C -1.300 173.499 174.700 0.166 0.000 1.598 12 T CA 0.089 62.291 62.100 0.169 0.000 1.043 12 T CB 1.187 70.234 68.868 0.299 0.000 1.447 12 T HN 0.642 nan 8.240 nan 0.000 0.491 13 T N 1.800 116.415 114.554 0.103 0.000 2.887 13 T HA 0.804 5.142 4.350 -0.020 0.000 0.288 13 T C -2.967 171.860 174.700 0.213 0.000 1.021 13 T CA -1.904 60.285 62.100 0.149 0.000 1.000 13 T CB 1.689 70.401 68.868 -0.260 0.000 1.034 13 T HN 0.449 nan 8.240 nan 0.000 0.467 14 P HA 0.200 nan 4.420 nan 0.000 0.276 14 P C -0.060 177.453 177.300 0.355 0.000 1.243 14 P CA -0.379 62.865 63.100 0.240 0.000 0.768 14 P CB 0.540 32.344 31.700 0.175 0.000 0.856 15 V N 4.525 124.579 119.914 0.234 0.000 2.475 15 V HA -0.083 4.025 4.120 -0.020 0.000 0.292 15 V C 1.300 177.524 176.094 0.216 0.000 1.003 15 V CA 0.396 62.834 62.300 0.229 0.000 1.120 15 V CB -0.610 31.310 31.823 0.162 0.000 0.937 15 V HN 0.651 nan 8.190 nan 0.000 0.476 16 D N 7.781 128.315 120.400 0.224 0.000 2.525 16 D HA 0.005 4.632 4.640 -0.020 0.000 0.235 16 D C -1.423 174.947 176.300 0.116 0.000 1.137 16 D CA -1.265 52.816 54.000 0.135 0.000 0.868 16 D CB 1.759 42.600 40.800 0.068 0.000 1.180 16 D HN 0.231 nan 8.370 nan 0.000 0.465 17 P HA -0.153 nan 4.420 nan 0.000 0.216 17 P C 1.088 178.433 177.300 0.076 0.000 1.153 17 P CA 1.539 64.689 63.100 0.085 0.000 0.858 17 P CB 0.201 31.946 31.700 0.075 0.000 0.789 18 R N -0.797 119.742 120.500 0.065 0.000 2.096 18 R HA -0.068 4.259 4.340 -0.020 0.000 0.235 18 R C 2.170 178.521 176.300 0.086 0.000 1.127 18 R CA 1.062 57.201 56.100 0.065 0.000 0.968 18 R CB -1.590 28.739 30.300 0.048 0.000 0.861 18 R HN 0.101 nan 8.270 nan 0.000 0.440 19 V N 0.852 120.825 119.914 0.098 0.000 2.343 19 V HA -0.247 3.861 4.120 -0.020 0.000 0.247 19 V C 2.323 178.489 176.094 0.121 0.000 1.051 19 V CA 2.024 64.394 62.300 0.116 0.000 1.036 19 V CB -0.807 31.098 31.823 0.137 0.000 0.654 19 V HN 0.449 nan 8.190 nan 0.000 0.451 20 A N 1.012 123.900 122.820 0.114 0.000 1.854 20 A HA -0.219 4.089 4.320 -0.020 0.000 0.214 20 A C 2.225 179.876 177.584 0.112 0.000 1.192 20 A CA 1.603 53.708 52.037 0.113 0.000 0.611 20 A CB -0.543 18.516 19.000 0.098 0.000 0.832 20 A HN 0.753 nan 8.150 nan 0.000 0.442 21 E N -0.858 119.400 120.200 0.096 0.000 2.265 21 E HA -0.177 4.160 4.350 -0.020 0.000 0.196 21 E C 1.699 178.364 176.600 0.108 0.000 0.996 21 E CA 1.065 57.516 56.400 0.085 0.000 0.832 21 E CB -0.100 29.639 29.700 0.065 0.000 0.756 21 E HN 0.317 nan 8.360 nan 0.000 0.491 22 K N 0.626 121.110 120.400 0.140 0.000 2.167 22 K HA 0.082 4.390 4.320 -0.020 0.000 0.203 22 K C 2.005 178.797 176.600 0.320 0.000 1.052 22 K CA 0.876 57.286 56.287 0.206 0.000 0.956 22 K CB -0.080 32.533 32.500 0.188 0.000 0.735 22 K HN 0.288 nan 8.250 nan 0.000 0.451 23 M N -0.333 119.420 119.600 0.255 0.000 2.175 23 M HA -0.141 4.327 4.480 -0.020 0.000 0.264 23 M C 2.028 178.511 176.300 0.306 0.000 1.063 23 M CA 1.241 56.725 55.300 0.306 0.000 1.119 23 M CB -0.233 32.504 32.600 0.229 0.000 1.377 23 M HN -0.041 nan 8.290 nan 0.000 0.415 24 M N 0.359 120.069 119.600 0.182 0.000 2.267 24 M HA -0.189 4.279 4.480 -0.020 0.000 0.263 24 M C 1.639 177.975 176.300 0.060 0.000 1.063 24 M CA 1.784 57.145 55.300 0.102 0.000 1.090 24 M CB -0.365 32.270 32.600 0.059 0.000 1.392 24 M HN 0.228 nan 8.290 nan 0.000 0.422 25 Q N -1.869 117.947 119.800 0.025 0.000 2.415 25 Q HA 0.046 4.374 4.340 -0.020 0.000 0.206 25 Q C -0.342 175.350 176.000 -0.514 0.000 0.946 25 Q CA 0.300 55.956 55.803 -0.246 0.000 0.951 25 Q CB 0.140 28.657 28.738 -0.368 0.000 1.026 25 Q HN 0.407 nan 8.270 nan 0.000 0.510 26 F N -0.806 119.204 119.950 0.100 0.000 2.688 26 F HA 0.374 4.889 4.527 -0.020 0.000 0.376 26 F C 0.529 176.403 175.800 0.124 0.000 1.428 26 F CA -0.114 57.963 58.000 0.128 0.000 1.156 26 F CB 0.480 39.558 39.000 0.131 0.000 1.141 26 F HN -0.015 nan 8.300 nan 0.000 0.521 27 M N -1.650 118.058 119.600 0.180 0.000 2.199 27 M HA 0.111 4.579 4.480 -0.020 0.000 0.191 27 M C 1.065 177.390 176.300 0.042 0.000 1.744 27 M CA 0.313 55.655 55.300 0.070 0.000 1.005 27 M CB 0.408 32.983 32.600 -0.042 0.000 1.478 27 M HN 0.059 nan 8.290 nan 0.000 0.585 28 T N -0.466 114.086 114.554 -0.003 0.000 2.698 28 T HA 0.178 4.515 4.350 -0.020 0.000 0.295 28 T C 0.796 175.409 174.700 -0.145 0.000 1.007 28 T CA -0.343 61.703 62.100 -0.090 0.000 0.980 28 T CB 0.931 69.758 68.868 -0.069 0.000 1.036 28 T HN 0.285 nan 8.240 nan 0.000 0.526 29 M N 1.083 120.511 119.600 -0.285 0.000 2.296 29 M HA -0.009 4.458 4.480 -0.020 0.000 0.265 29 M C 1.266 177.565 176.300 -0.001 0.000 1.064 29 M CA 2.014 57.067 55.300 -0.412 0.000 1.109 29 M CB -0.880 31.512 32.600 -0.347 0.000 1.396 29 M HN 0.836 nan 8.290 nan 0.000 0.430 30 D N -1.137 119.278 120.400 0.025 0.000 2.354 30 D HA 0.192 4.820 4.640 -0.020 0.000 0.209 30 D C 1.246 177.601 176.300 0.091 0.000 1.015 30 D CA 0.496 54.540 54.000 0.073 0.000 0.867 30 D CB -0.571 40.240 40.800 0.019 0.000 0.933 30 D HN 0.365 nan 8.370 nan 0.000 0.520 31 G N -0.529 108.333 108.800 0.102 0.000 2.509 31 G HA2 0.377 4.325 3.960 -0.020 0.000 0.269 31 G HA3 0.377 4.325 3.960 -0.020 0.000 0.269 31 G C -0.304 174.676 174.900 0.134 0.000 1.416 31 G CA -0.626 44.498 45.100 0.040 0.000 1.052 31 G HN 0.079 nan 8.290 nan 0.000 0.542 32 T N 1.259 115.801 114.554 -0.020 0.000 3.281 32 T HA 0.243 4.581 4.350 -0.020 0.000 0.359 32 T C 0.347 175.188 174.700 0.235 0.000 1.459 32 T CA -0.225 61.916 62.100 0.068 0.000 1.114 32 T CB -0.302 68.563 68.868 -0.005 0.000 1.162 32 T HN 0.451 nan 8.240 nan 0.000 0.665 33 F N -0.206 119.841 119.950 0.162 0.000 2.695 33 F HA 0.549 5.064 4.527 -0.021 0.000 0.303 33 F C 1.084 176.959 175.800 0.126 0.000 1.091 33 F CA -1.247 56.831 58.000 0.129 0.000 1.300 33 F CB -0.349 38.678 39.000 0.045 0.000 1.071 33 F HN 0.381 nan 8.300 nan 0.000 0.578 34 G N 1.322 109.875 108.800 -0.412 0.000 2.699 34 G HA2 0.007 3.955 3.960 -0.020 0.000 0.246 34 G HA3 0.007 3.955 3.960 -0.020 0.000 0.246 34 G C -0.878 173.993 174.900 -0.049 0.000 1.219 34 G CA -0.506 44.405 45.100 -0.315 0.000 0.866 34 G HN 0.310 nan 8.290 nan 0.000 0.572 35 N N 0.515 119.202 118.700 -0.020 0.000 2.422 35 N HA 0.295 5.022 4.740 -0.020 0.000 0.266 35 N C -1.563 173.934 175.510 -0.022 0.000 1.007 35 N CA -2.253 50.797 53.050 -0.000 0.000 0.941 35 N CB 1.996 40.489 38.487 0.010 0.000 1.115 35 N HN -0.061 nan 8.380 nan 0.000 0.492 36 P HA -0.096 nan 4.420 nan 0.000 0.217 36 P C 0.713 177.986 177.300 -0.045 0.000 1.148 36 P CA 1.156 64.244 63.100 -0.020 0.000 0.828 36 P CB 0.253 31.932 31.700 -0.034 0.000 0.783 37 A N -0.818 121.954 122.820 -0.081 0.000 1.969 37 A HA -0.070 4.237 4.320 -0.020 0.000 0.218 37 A C 1.414 178.947 177.584 -0.085 0.000 1.169 37 A CA 0.899 52.868 52.037 -0.112 0.000 0.635 37 A CB -1.269 17.642 19.000 -0.148 0.000 0.810 37 A HN 0.125 nan 8.150 nan 0.000 0.445 38 S N 0.496 116.132 115.700 -0.107 0.000 2.671 38 S HA 0.154 4.612 4.470 -0.020 0.000 0.331 38 S C 0.723 175.167 174.600 -0.260 0.000 1.182 38 S CA -0.056 58.017 58.200 -0.212 0.000 1.276 38 S CB -0.149 62.865 63.200 -0.310 0.000 1.360 38 S HN 0.447 nan 8.310 nan 0.000 0.563 39 R N 1.624 122.065 120.500 -0.100 0.000 2.449 39 R HA 0.077 4.405 4.340 -0.020 0.000 0.262 39 R C 0.904 177.312 176.300 0.181 0.000 1.006 39 R CA 0.056 56.209 56.100 0.088 0.000 1.104 39 R CB 0.044 30.394 30.300 0.084 0.000 1.206 39 R HN 0.624 nan 8.270 nan 0.000 0.538 40 S N -1.226 114.405 115.700 -0.115 0.000 2.780 40 S HA 0.123 4.581 4.470 -0.020 0.000 0.248 40 S C 0.028 174.500 174.600 -0.213 0.000 1.036 40 S CA -0.720 57.470 58.200 -0.017 0.000 1.061 40 S CB -0.011 63.193 63.200 0.006 0.000 1.037 40 S HN 0.422 nan 8.310 nan 0.000 0.584 41 H N -1.247 117.377 119.070 -0.743 0.000 2.967 41 H HA 0.462 5.006 4.556 -0.020 0.000 0.318 41 H C 0.505 174.659 175.328 -1.957 0.000 1.375 41 H CA -0.944 54.389 56.048 -1.191 0.000 1.132 41 H CB 0.857 30.352 29.762 -0.445 0.000 1.848 41 H HN -0.072 nan 8.280 nan 0.000 0.524 42 R N 0.144 119.961 120.500 -1.138 0.000 2.113 42 R HA -0.129 4.199 4.340 -0.020 0.000 0.244 42 R C 1.195 177.264 176.300 -0.383 0.000 1.142 42 R CA 2.286 57.990 56.100 -0.659 0.000 0.953 42 R CB -0.406 29.627 30.300 -0.446 0.000 0.860 42 R HN 0.487 nan 8.270 nan 0.000 0.438 43 F N -0.288 119.581 119.950 -0.136 0.000 2.091 43 F HA -0.163 4.352 4.527 -0.020 0.000 0.299 43 F C 2.587 178.308 175.800 -0.132 0.000 1.103 43 F CA 1.587 59.501 58.000 -0.142 0.000 1.228 43 F CB -0.822 38.036 39.000 -0.238 0.000 0.984 43 F HN 0.258 nan 8.300 nan 0.000 0.477 44 G N -0.906 107.882 108.800 -0.021 0.000 2.422 44 G HA2 -0.199 3.749 3.960 -0.020 0.000 0.218 44 G HA3 -0.199 3.749 3.960 -0.020 0.000 0.218 44 G C 1.248 176.177 174.900 0.048 0.000 1.140 44 G CA 0.559 45.588 45.100 -0.118 0.000 0.775 44 G HN 0.272 nan 8.290 nan 0.000 0.545 45 W N 0.789 122.076 121.300 -0.022 0.000 2.407 45 W HA 0.084 4.732 4.660 -0.021 0.000 0.305 45 W C 2.692 179.208 176.519 -0.004 0.000 1.196 45 W CA 0.582 57.912 57.345 -0.025 0.000 1.311 45 W CB -1.149 28.293 29.460 -0.030 0.000 1.135 45 W HN 0.328 nan 8.180 nan 0.000 0.514 46 Q N 0.128 120.061 119.800 0.222 0.000 2.084 46 Q HA -0.122 4.206 4.340 -0.020 0.000 0.202 46 Q C 2.442 178.544 176.000 0.169 0.000 0.978 46 Q CA 1.984 57.880 55.803 0.155 0.000 0.844 46 Q CB -0.590 28.196 28.738 0.079 0.000 0.898 46 Q HN 0.176 nan 8.270 nan 0.000 0.426 47 A N 1.171 124.078 122.820 0.146 0.000 1.902 47 A HA -0.227 4.081 4.320 -0.020 0.000 0.217 47 A C 2.032 179.661 177.584 0.075 0.000 1.181 47 A CA 1.357 53.476 52.037 0.135 0.000 0.623 47 A CB -0.458 18.594 19.000 0.086 0.000 0.818 47 A HN 0.229 nan 8.150 nan 0.000 0.443 48 E N 0.194 120.445 120.200 0.086 0.000 2.085 48 E HA -0.212 4.126 4.350 -0.020 0.000 0.194 48 E C 1.917 178.547 176.600 0.050 0.000 0.994 48 E CA 1.626 58.063 56.400 0.062 0.000 0.801 48 E CB -0.234 29.525 29.700 0.099 0.000 0.743 48 E HN 0.778 nan 8.360 nan 0.000 0.453 49 E N -0.083 120.164 120.200 0.077 0.000 2.106 49 E HA -0.130 4.208 4.350 -0.020 0.000 0.192 49 E C 2.008 178.637 176.600 0.048 0.000 0.984 49 E CA 0.922 57.359 56.400 0.062 0.000 0.806 49 E CB -0.106 29.641 29.700 0.079 0.000 0.750 49 E HN 0.242 nan 8.360 nan 0.000 0.458 50 A N 0.958 123.812 122.820 0.057 0.000 1.930 50 A HA -0.127 4.181 4.320 -0.020 0.000 0.217 50 A C 2.482 179.998 177.584 -0.113 0.000 1.175 50 A CA 0.976 53.001 52.037 -0.019 0.000 0.627 50 A CB -0.562 18.390 19.000 -0.080 0.000 0.815 50 A HN 0.106 nan 8.150 nan 0.000 0.443 51 V N 0.322 120.177 119.914 -0.099 0.000 2.295 51 V HA -0.273 3.834 4.120 -0.020 0.000 0.246 51 V C 2.316 178.410 176.094 0.001 0.000 1.049 51 V CA 2.508 64.749 62.300 -0.099 0.000 1.024 51 V CB -0.812 30.964 31.823 -0.078 0.000 0.648 51 V HN 0.599 nan 8.190 nan 0.000 0.447 52 D N -0.080 120.331 120.400 0.019 0.000 2.097 52 D HA -0.149 4.478 4.640 -0.020 0.000 0.195 52 D C 1.992 178.310 176.300 0.029 0.000 0.989 52 D CA 1.439 55.461 54.000 0.036 0.000 0.827 52 D CB -0.202 40.612 40.800 0.024 0.000 0.966 52 D HN 0.424 nan 8.370 nan 0.000 0.456 53 I N 0.529 121.109 120.570 0.017 0.000 2.113 53 I HA -0.351 3.807 4.170 -0.020 0.000 0.242 53 I C 2.449 178.575 176.117 0.014 0.000 1.064 53 I CA 1.426 62.736 61.300 0.016 0.000 1.320 53 I CB -0.440 37.572 38.000 0.020 0.000 1.028 53 I HN 0.024 nan 8.210 nan 0.000 0.406 54 A N 0.518 123.339 122.820 0.001 0.000 1.902 54 A HA -0.232 4.075 4.320 -0.020 0.000 0.217 54 A C 2.462 180.083 177.584 0.060 0.000 1.181 54 A CA 1.706 53.749 52.037 0.010 0.000 0.623 54 A CB -0.676 18.301 19.000 -0.039 0.000 0.818 54 A HN 0.360 nan 8.150 nan 0.000 0.443 55 R N -0.200 120.377 120.500 0.128 0.000 2.105 55 R HA -0.156 4.172 4.340 -0.020 0.000 0.239 55 R C 1.814 178.102 176.300 -0.019 0.000 1.135 55 R CA 1.744 57.897 56.100 0.088 0.000 0.967 55 R CB -0.285 30.083 30.300 0.113 0.000 0.861 55 R HN 0.583 nan 8.270 nan 0.000 0.442 56 N N 0.393 119.094 118.700 0.002 0.000 2.171 56 N HA -0.140 4.588 4.740 -0.020 0.000 0.184 56 N C 1.731 177.235 175.510 -0.010 0.000 1.021 56 N CA 1.124 54.170 53.050 -0.007 0.000 0.854 56 N CB -0.100 38.390 38.487 0.005 0.000 0.994 56 N HN 0.404 nan 8.380 nan 0.000 0.426 57 Q N 0.715 120.515 119.800 -0.000 0.000 2.112 57 Q HA -0.095 4.233 4.340 -0.020 0.000 0.206 57 Q C 2.143 178.151 176.000 0.013 0.000 0.987 57 Q CA 1.139 56.953 55.803 0.018 0.000 0.858 57 Q CB -0.116 28.642 28.738 0.033 0.000 0.905 57 Q HN 0.418 nan 8.270 nan 0.000 0.420 58 I N 0.354 120.875 120.570 -0.082 0.000 2.252 58 I HA -0.245 3.913 4.170 -0.020 0.000 0.245 58 I C 2.432 178.470 176.117 -0.132 0.000 1.102 58 I CA 0.878 62.049 61.300 -0.215 0.000 1.385 58 I CB -0.420 37.290 38.000 -0.483 0.000 1.064 58 I HN 0.153 nan 8.210 nan 0.000 0.414 59 A N 0.553 123.310 122.820 -0.106 0.000 1.902 59 A HA -0.246 4.061 4.320 -0.020 0.000 0.217 59 A C 1.877 179.440 177.584 -0.036 0.000 1.181 59 A CA 2.183 54.181 52.037 -0.065 0.000 0.623 59 A CB -0.657 18.324 19.000 -0.032 0.000 0.818 59 A HN 0.332 nan 8.150 nan 0.000 0.443 60 D N -0.460 119.930 120.400 -0.016 0.000 2.178 60 D HA -0.110 4.518 4.640 -0.020 0.000 0.201 60 D C 1.718 178.014 176.300 -0.008 0.000 0.980 60 D CA 0.488 54.485 54.000 -0.006 0.000 0.842 60 D CB -0.147 40.656 40.800 0.005 0.000 0.948 60 D HN 0.317 nan 8.370 nan 0.000 0.472 61 L N 0.672 121.897 121.223 0.004 0.000 2.217 61 L HA -0.035 4.293 4.340 -0.020 0.000 0.211 61 L C 1.544 178.388 176.870 -0.043 0.000 1.107 61 L CA 1.274 56.112 54.840 -0.003 0.000 0.783 61 L CB -0.005 42.087 42.059 0.056 0.000 0.919 61 L HN 0.071 nan 8.230 nan 0.000 0.442 62 V N -4.086 115.788 119.914 -0.067 0.000 3.477 62 V HA 0.501 4.609 4.120 -0.020 0.000 0.297 62 V C 1.110 177.156 176.094 -0.080 0.000 1.433 62 V CA 0.289 62.535 62.300 -0.088 0.000 1.052 62 V CB -0.299 31.432 31.823 -0.154 0.000 0.895 62 V HN 0.403 nan 8.190 nan 0.000 0.438 63 G N 0.504 109.273 108.800 -0.051 0.000 2.272 63 G HA2 0.112 4.059 3.960 -0.020 0.000 0.280 63 G HA3 0.112 4.059 3.960 -0.020 0.000 0.280 63 G C 0.133 175.018 174.900 -0.024 0.000 1.067 63 G CA 0.526 45.605 45.100 -0.034 0.000 0.902 63 G HN 1.697 nan 8.290 nan 0.000 0.500 64 A N -0.751 122.069 122.820 -0.000 0.000 2.387 64 A HA 0.762 5.070 4.320 -0.020 0.000 0.303 64 A C -0.152 177.484 177.584 0.086 0.000 1.145 64 A CA -0.220 51.870 52.037 0.088 0.000 0.801 64 A CB 1.290 20.398 19.000 0.181 0.000 1.342 64 A HN 0.349 nan 8.150 nan 0.000 0.440 65 D N 0.764 121.235 120.400 0.119 0.000 2.312 65 D HA 0.269 4.897 4.640 -0.020 0.000 0.252 65 D C -1.426 174.896 176.300 0.036 0.000 1.150 65 D CA -1.762 52.272 54.000 0.057 0.000 0.870 65 D CB 1.286 42.112 40.800 0.043 0.000 1.153 65 D HN 0.120 nan 8.370 nan 0.000 0.457 66 P HA -0.161 nan 4.420 nan 0.000 0.218 66 P C 0.960 178.234 177.300 -0.042 0.000 1.146 66 P CA 1.013 64.099 63.100 -0.023 0.000 0.813 66 P CB 0.363 32.053 31.700 -0.016 0.000 0.778 67 R N 0.183 120.664 120.500 -0.031 0.000 2.148 67 R HA -0.066 4.262 4.340 -0.020 0.000 0.227 67 R C 2.129 178.380 176.300 -0.081 0.000 1.103 67 R CA 0.977 57.049 56.100 -0.048 0.000 0.983 67 R CB -0.603 29.675 30.300 -0.037 0.000 0.874 67 R HN 0.364 nan 8.270 nan 0.000 0.451 68 E N 0.142 120.293 120.200 -0.081 0.000 2.511 68 E HA -0.026 4.312 4.350 -0.020 0.000 0.196 68 E C -0.231 176.287 176.600 -0.137 0.000 1.066 68 E CA 0.167 56.465 56.400 -0.169 0.000 0.871 68 E CB 0.274 29.846 29.700 -0.213 0.000 0.863 68 E HN 0.138 nan 8.360 nan 0.000 0.520 69 I N 2.238 122.744 120.570 -0.108 0.000 2.301 69 I HA 0.111 4.269 4.170 -0.020 0.000 0.292 69 I C -0.119 175.824 176.117 -0.290 0.000 1.046 69 I CA -0.437 60.756 61.300 -0.178 0.000 1.282 69 I CB 0.902 38.732 38.000 -0.282 0.000 1.409 69 I HN -0.251 nan 8.210 nan 0.000 0.484 70 V N 7.675 127.449 119.914 -0.232 0.000 2.398 70 V HA 0.372 4.480 4.120 -0.020 0.000 0.286 70 V C -0.019 175.959 176.094 -0.194 0.000 1.026 70 V CA -0.678 61.514 62.300 -0.181 0.000 0.868 70 V CB 1.391 33.156 31.823 -0.095 0.000 0.982 70 V HN 0.342 nan 8.190 nan 0.000 0.443 71 F N 3.608 123.560 119.950 0.003 0.000 2.412 71 F HA 0.528 5.042 4.527 -0.021 0.000 0.348 71 F C 1.069 176.870 175.800 0.001 0.000 1.102 71 F CA 0.092 58.092 58.000 0.000 0.000 1.196 71 F CB 1.659 40.648 39.000 -0.019 0.000 1.144 71 F HN 0.665 nan 8.300 nan 0.000 0.541 72 T N -2.262 112.428 114.554 0.227 0.000 2.676 72 T HA 0.286 4.624 4.350 -0.020 0.000 0.269 72 T C 0.732 175.497 174.700 0.107 0.000 0.952 72 T CA -0.059 62.115 62.100 0.123 0.000 1.040 72 T CB 1.178 70.091 68.868 0.075 0.000 1.352 72 T HN 0.427 nan 8.240 nan 0.000 0.554 73 S N -1.305 114.434 115.700 0.066 0.000 2.524 73 S HA 0.575 5.032 4.470 -0.020 0.000 0.216 73 S C 1.024 175.655 174.600 0.053 0.000 0.987 73 S CA 0.218 58.445 58.200 0.045 0.000 0.909 73 S CB -0.466 62.750 63.200 0.027 0.000 0.781 73 S HN 1.635 nan 8.310 nan 0.000 0.521 74 G N -0.449 108.396 108.800 0.075 0.000 2.313 74 G HA2 0.504 4.452 3.960 -0.020 0.000 0.296 74 G HA3 0.504 4.452 3.960 -0.020 0.000 0.296 74 G C 0.329 175.285 174.900 0.093 0.000 1.356 74 G CA -0.244 44.912 45.100 0.094 0.000 0.833 74 G HN 0.487 nan 8.290 nan 0.000 0.552 75 A N -0.848 122.034 122.820 0.104 0.000 2.015 75 A HA 0.162 4.470 4.320 -0.020 0.000 0.219 75 A C 2.393 180.010 177.584 0.055 0.000 1.163 75 A CA 2.877 54.955 52.037 0.068 0.000 0.646 75 A CB -0.865 18.161 19.000 0.044 0.000 0.806 75 A HN 0.922 nan 8.150 nan 0.000 0.448 76 T N -0.469 114.127 114.554 0.070 0.000 2.674 76 T HA -0.162 4.176 4.350 -0.020 0.000 0.265 76 T C 1.878 176.608 174.700 0.050 0.000 1.039 76 T CA 1.517 63.668 62.100 0.085 0.000 1.150 76 T CB -0.226 68.701 68.868 0.099 0.000 0.864 76 T HN 0.712 nan 8.240 nan 0.000 0.427 77 E N 0.689 120.913 120.200 0.039 0.000 2.077 77 E HA -0.139 4.199 4.350 -0.020 0.000 0.193 77 E C 2.355 178.953 176.600 -0.003 0.000 0.989 77 E CA 1.223 57.633 56.400 0.016 0.000 0.800 77 E CB -0.067 29.645 29.700 0.019 0.000 0.746 77 E HN 0.339 nan 8.360 nan 0.000 0.452 78 S N 1.100 116.805 115.700 0.009 0.000 2.359 78 S HA -0.192 4.265 4.470 -0.020 0.000 0.223 78 S C 1.514 176.086 174.600 -0.047 0.000 1.039 78 S CA 1.516 59.708 58.200 -0.014 0.000 1.042 78 S CB -0.448 62.750 63.200 -0.003 0.000 0.915 78 S HN 0.358 nan 8.310 nan 0.000 0.439 79 D N 1.222 121.615 120.400 -0.013 0.000 2.133 79 D HA -0.086 4.542 4.640 -0.020 0.000 0.195 79 D C 1.795 178.018 176.300 -0.128 0.000 0.997 79 D CA 1.093 55.063 54.000 -0.050 0.000 0.840 79 D CB -0.715 40.123 40.800 0.062 0.000 0.947 79 D HN 0.291 nan 8.370 nan 0.000 0.452 80 N N 0.371 119.032 118.700 -0.065 0.000 2.058 80 N HA -0.083 4.644 4.740 -0.020 0.000 0.191 80 N C 1.891 177.337 175.510 -0.107 0.000 1.037 80 N CA 0.363 53.369 53.050 -0.073 0.000 0.848 80 N CB -0.400 38.067 38.487 -0.034 0.000 1.021 80 N HN 0.126 nan 8.380 nan 0.000 0.422 81 L N 0.358 121.522 121.223 -0.098 0.000 1.989 81 L HA -0.222 4.105 4.340 -0.020 0.000 0.211 81 L C 2.104 178.884 176.870 -0.150 0.000 1.071 81 L CA 1.569 56.344 54.840 -0.108 0.000 0.749 81 L CB -0.568 41.437 42.059 -0.089 0.000 0.890 81 L HN 0.220 nan 8.230 nan 0.000 0.431 82 A N 0.371 123.067 122.820 -0.207 0.000 1.849 82 A HA -0.279 4.029 4.320 -0.020 0.000 0.217 82 A C 2.043 179.450 177.584 -0.295 0.000 1.202 82 A CA 2.324 54.187 52.037 -0.290 0.000 0.629 82 A CB -0.934 17.739 19.000 -0.545 0.000 0.834 82 A HN 0.507 nan 8.150 nan 0.000 0.447 83 I N -1.042 119.312 120.570 -0.361 0.000 2.439 83 I HA -0.205 3.953 4.170 -0.020 0.000 0.251 83 I C 2.477 178.465 176.117 -0.216 0.000 1.139 83 I CA 1.397 62.529 61.300 -0.281 0.000 1.438 83 I CB -0.253 37.587 38.000 -0.266 0.000 1.085 83 I HN 0.303 nan 8.210 nan 0.000 0.427 84 K N 0.838 121.131 120.400 -0.178 0.000 2.044 84 K HA -0.010 4.298 4.320 -0.020 0.000 0.204 84 K C 2.252 178.792 176.600 -0.100 0.000 1.049 84 K CA 1.256 57.456 56.287 -0.144 0.000 0.945 84 K CB -0.469 31.975 32.500 -0.093 0.000 0.724 84 K HN 0.353 nan 8.250 nan 0.000 0.440 85 G N 1.372 110.120 108.800 -0.088 0.000 2.446 85 G HA2 -0.304 3.644 3.960 -0.020 0.000 0.217 85 G HA3 -0.304 3.644 3.960 -0.020 0.000 0.217 85 G C 1.629 176.521 174.900 -0.015 0.000 1.168 85 G CA 1.176 46.242 45.100 -0.057 0.000 0.771 85 G HN 0.361 nan 8.290 nan 0.000 0.551 86 A N 0.979 123.792 122.820 -0.010 0.000 1.898 86 A HA 0.366 4.674 4.320 -0.020 0.000 0.216 86 A C 2.818 180.509 177.584 0.178 0.000 1.181 86 A CA 2.093 54.210 52.037 0.133 0.000 0.620 86 A CB -0.756 18.337 19.000 0.155 0.000 0.819 86 A HN 0.802 nan 8.150 nan 0.000 0.442 87 A N 0.413 123.228 122.820 -0.009 0.000 1.902 87 A HA -0.199 4.108 4.320 -0.020 0.000 0.217 87 A C 1.929 179.551 177.584 0.064 0.000 1.181 87 A CA 1.642 53.597 52.037 -0.137 0.000 0.623 87 A CB -0.642 17.981 19.000 -0.628 0.000 0.818 87 A HN 0.613 nan 8.150 nan 0.000 0.443 88 N N -1.723 117.025 118.700 0.080 0.000 2.331 88 N HA -0.070 4.658 4.740 -0.020 0.000 0.180 88 N C 1.470 177.065 175.510 0.141 0.000 1.019 88 N CA 1.151 54.316 53.050 0.191 0.000 0.881 88 N CB -0.213 38.357 38.487 0.137 0.000 0.972 88 N HN 0.551 nan 8.380 nan 0.000 0.435 89 F N 0.948 120.856 119.950 -0.071 0.000 2.094 89 F HA -0.052 4.465 4.527 -0.017 0.000 0.291 89 F C 1.151 176.806 175.800 -0.241 0.000 1.109 89 F CA 1.124 58.977 58.000 -0.245 0.000 1.221 89 F CB -0.345 38.356 39.000 -0.497 0.000 1.014 89 F HN -0.081 nan 8.300 nan 0.000 0.473 90 Y N 1.402 121.819 120.300 0.195 0.000 2.496 90 Y HA 0.046 4.584 4.550 -0.021 0.000 0.313 90 Y C 2.005 177.959 175.900 0.091 0.000 1.184 90 Y CA 0.006 58.166 58.100 0.100 0.000 1.275 90 Y CB -0.957 37.605 38.460 0.169 0.000 1.103 90 Y HN 0.333 nan 8.280 nan 0.000 0.513 91 Q N 0.114 120.032 119.800 0.197 0.000 2.224 91 Q HA -0.148 4.179 4.340 -0.020 0.000 0.203 91 Q C 1.472 177.535 176.000 0.104 0.000 0.970 91 Q CA 1.218 57.161 55.803 0.233 0.000 0.865 91 Q CB -0.163 28.725 28.738 0.249 0.000 0.922 91 Q HN 0.364 nan 8.270 nan 0.000 0.445 92 K N 0.707 121.132 120.400 0.042 0.000 2.148 92 K HA -0.088 4.219 4.320 -0.020 0.000 0.204 92 K C 2.485 179.107 176.600 0.037 0.000 1.050 92 K CA 1.511 57.803 56.287 0.009 0.000 0.942 92 K CB -0.127 32.352 32.500 -0.035 0.000 0.724 92 K HN 0.356 nan 8.250 nan 0.000 0.446 93 K N 1.472 121.919 120.400 0.079 0.000 2.155 93 K HA 0.036 4.344 4.320 -0.020 0.000 0.203 93 K C 0.902 177.550 176.600 0.080 0.000 1.052 93 K CA 1.447 57.783 56.287 0.081 0.000 0.948 93 K CB -0.220 32.345 32.500 0.108 0.000 0.728 93 K HN 0.410 nan 8.250 nan 0.000 0.448 94 G N -1.675 107.191 108.800 0.111 0.000 2.356 94 G HA2 0.478 4.426 3.960 -0.020 0.000 0.294 94 G HA3 0.478 4.426 3.960 -0.020 0.000 0.294 94 G C -0.932 174.078 174.900 0.183 0.000 1.423 94 G CA -0.175 44.996 45.100 0.119 0.000 0.806 94 G HN 0.022 nan 8.290 nan 0.000 0.527 95 K N -0.138 120.379 120.400 0.194 0.000 2.619 95 K HA 0.141 4.449 4.320 -0.020 0.000 0.201 95 K C -0.183 176.638 176.600 0.368 0.000 1.090 95 K CA -0.430 56.047 56.287 0.316 0.000 1.063 95 K CB 0.787 33.299 32.500 0.020 0.000 0.810 95 K HN 0.583 nan 8.250 nan 0.000 0.506 96 H N 1.108 120.272 119.070 0.157 0.000 2.467 96 H HA 0.420 4.962 4.556 -0.022 0.000 0.326 96 H C -1.006 174.357 175.328 0.058 0.000 1.094 96 H CA -0.366 55.738 56.048 0.093 0.000 1.253 96 H CB 0.810 30.602 29.762 0.049 0.000 1.439 96 H HN 0.010 nan 8.280 nan 0.000 0.479 97 I N 6.343 126.605 120.570 -0.514 0.000 2.608 97 I HA 0.300 4.458 4.170 -0.020 0.000 0.295 97 I C -0.390 175.374 176.117 -0.589 0.000 1.049 97 I CA -0.866 60.166 61.300 -0.446 0.000 1.063 97 I CB 2.442 40.285 38.000 -0.263 0.000 1.248 97 I HN 0.443 nan 8.210 nan 0.000 0.424 98 I N 3.532 123.875 120.570 -0.378 0.000 2.530 98 I HA 0.639 4.796 4.170 -0.020 0.000 0.297 98 I C -0.148 175.880 176.117 -0.147 0.000 1.011 98 I CA -0.392 60.755 61.300 -0.254 0.000 1.107 98 I CB 2.263 40.182 38.000 -0.136 0.000 1.285 98 I HN 0.553 nan 8.210 nan 0.000 0.436 99 T N 2.345 116.822 114.554 -0.127 0.000 2.718 99 T HA 0.292 4.630 4.350 -0.020 0.000 0.306 99 T C -1.486 173.235 174.700 0.036 0.000 1.485 99 T CA -0.419 61.657 62.100 -0.040 0.000 0.997 99 T CB 1.919 70.744 68.868 -0.072 0.000 1.504 99 T HN 0.569 nan 8.240 nan 0.000 0.497 100 S N 0.506 116.266 115.700 0.099 0.000 2.508 100 S HA 0.399 4.856 4.470 -0.020 0.000 0.284 100 S C 1.074 175.794 174.600 0.200 0.000 1.192 100 S CA -0.495 57.785 58.200 0.132 0.000 1.070 100 S CB 0.865 64.132 63.200 0.111 0.000 1.004 100 S HN 0.688 nan 8.310 nan 0.000 0.493 101 K N 1.614 122.137 120.400 0.204 0.000 2.281 101 K HA -0.078 4.230 4.320 -0.020 0.000 0.203 101 K C 1.571 178.322 176.600 0.251 0.000 1.046 101 K CA 1.673 58.089 56.287 0.215 0.000 0.938 101 K CB -0.247 32.346 32.500 0.155 0.000 0.737 101 K HN 0.811 nan 8.250 nan 0.000 0.458 102 T N -1.367 113.309 114.554 0.204 0.000 3.122 102 T HA 0.092 4.430 4.350 -0.020 0.000 0.250 102 T C 0.364 175.194 174.700 0.216 0.000 1.067 102 T CA -0.367 61.842 62.100 0.182 0.000 0.966 102 T CB 0.125 69.036 68.868 0.071 0.000 1.002 102 T HN -0.096 nan 8.240 nan 0.000 0.542 103 E N 2.318 122.663 120.200 0.240 0.000 2.436 103 E HA 0.055 4.393 4.350 -0.020 0.000 0.262 103 E C 0.075 176.850 176.600 0.292 0.000 1.063 103 E CA 0.096 56.631 56.400 0.226 0.000 0.944 103 E CB 0.372 30.189 29.700 0.195 0.000 0.950 103 E HN 0.622 nan 8.360 nan 0.000 0.444 104 H N 2.171 121.341 119.070 0.166 0.000 2.929 104 H HA -0.043 4.500 4.556 -0.021 0.000 0.358 104 H C 1.157 176.582 175.328 0.162 0.000 1.111 104 H CA 0.366 56.518 56.048 0.174 0.000 1.409 104 H CB 0.752 30.580 29.762 0.111 0.000 1.373 104 H HN 0.206 nan 8.280 nan 0.000 0.610 105 K N 3.430 123.499 120.400 -0.552 0.000 2.074 105 K HA -0.185 4.123 4.320 -0.020 0.000 0.209 105 K C 2.119 178.635 176.600 -0.140 0.000 1.048 105 K CA 1.415 57.497 56.287 -0.342 0.000 0.926 105 K CB -0.796 31.484 32.500 -0.366 0.000 0.713 105 K HN 0.740 nan 8.250 nan 0.000 0.444 106 A N 0.742 123.568 122.820 0.010 0.000 2.032 106 A HA -0.145 4.163 4.320 -0.020 0.000 0.221 106 A C 2.442 180.094 177.584 0.114 0.000 1.165 106 A CA 1.815 53.959 52.037 0.179 0.000 0.645 106 A CB -0.395 18.824 19.000 0.365 0.000 0.807 106 A HN 0.102 nan 8.150 nan 0.000 0.453 107 V N -0.521 119.472 119.914 0.132 0.000 2.374 107 V HA -0.100 4.008 4.120 -0.020 0.000 0.241 107 V C 2.476 178.615 176.094 0.075 0.000 1.034 107 V CA 1.312 63.671 62.300 0.098 0.000 1.037 107 V CB -0.666 31.244 31.823 0.145 0.000 0.682 107 V HN 0.540 nan 8.190 nan 0.000 0.463 108 L N 0.083 121.350 121.223 0.073 0.000 1.989 108 L HA -0.207 4.121 4.340 -0.020 0.000 0.211 108 L C 2.383 179.278 176.870 0.042 0.000 1.071 108 L CA 1.839 56.732 54.840 0.087 0.000 0.749 108 L CB -0.863 41.163 42.059 -0.055 0.000 0.890 108 L HN 0.322 nan 8.230 nan 0.000 0.431 109 D N -0.602 119.781 120.400 -0.029 0.000 2.182 109 D HA -0.148 4.480 4.640 -0.020 0.000 0.201 109 D C 2.154 178.456 176.300 0.003 0.000 0.986 109 D CA 1.406 55.387 54.000 -0.031 0.000 0.847 109 D CB -0.206 40.564 40.800 -0.049 0.000 0.942 109 D HN 0.275 nan 8.370 nan 0.000 0.467 110 T N -0.419 114.141 114.554 0.010 0.000 2.777 110 T HA -0.126 4.212 4.350 -0.020 0.000 0.266 110 T C 2.167 176.869 174.700 0.004 0.000 1.040 110 T CA 0.887 62.986 62.100 -0.003 0.000 1.141 110 T CB -0.374 68.479 68.868 -0.024 0.000 0.868 110 T HN 0.265 nan 8.240 nan 0.000 0.444 111 C N 1.181 120.503 119.300 0.037 0.000 2.450 111 C HA 0.085 4.532 4.460 -0.020 0.000 0.279 111 C C 2.818 177.886 174.990 0.130 0.000 1.335 111 C CA 0.083 59.135 59.018 0.057 0.000 1.749 111 C CB -0.962 26.819 27.740 0.069 0.000 1.963 111 C HN 0.528 nan 8.230 nan 0.000 0.501 112 R N 0.741 121.319 120.500 0.130 0.000 2.081 112 R HA -0.182 4.146 4.340 -0.020 0.000 0.235 112 R C 2.275 178.617 176.300 0.071 0.000 1.131 112 R CA 1.680 57.837 56.100 0.096 0.000 0.960 112 R CB -0.398 29.915 30.300 0.021 0.000 0.856 112 R HN 0.491 nan 8.270 nan 0.000 0.436 113 Q N 1.245 121.075 119.800 0.050 0.000 2.050 113 Q HA -0.103 4.224 4.340 -0.020 0.000 0.202 113 Q C 1.919 177.966 176.000 0.078 0.000 0.980 113 Q CA 1.560 57.392 55.803 0.048 0.000 0.840 113 Q CB -0.287 28.468 28.738 0.030 0.000 0.898 113 Q HN 0.339 nan 8.270 nan 0.000 0.424 114 L N 0.296 121.564 121.223 0.076 0.000 2.046 114 L HA -0.186 4.142 4.340 -0.020 0.000 0.208 114 L C 2.427 179.438 176.870 0.235 0.000 1.077 114 L CA 1.627 56.549 54.840 0.137 0.000 0.747 114 L CB -0.481 41.561 42.059 -0.029 0.000 0.896 114 L HN 0.366 nan 8.230 nan 0.000 0.432 115 E N 0.183 120.484 120.200 0.168 0.000 2.097 115 E HA -0.283 4.055 4.350 -0.020 0.000 0.196 115 E C 2.079 178.754 176.600 0.125 0.000 1.000 115 E CA 1.536 58.034 56.400 0.163 0.000 0.804 115 E CB -0.173 29.616 29.700 0.148 0.000 0.740 115 E HN 0.512 nan 8.360 nan 0.000 0.454 116 R N 0.949 121.510 120.500 0.101 0.000 2.323 116 R HA -0.014 4.313 4.340 -0.020 0.000 0.198 116 R C 1.157 177.500 176.300 0.071 0.000 0.988 116 R CA 0.783 56.925 56.100 0.070 0.000 1.041 116 R CB 0.102 30.432 30.300 0.051 0.000 0.926 116 R HN 0.127 nan 8.270 nan 0.000 0.476 117 E N -0.212 120.057 120.200 0.114 0.000 2.452 117 E HA 0.128 4.466 4.350 -0.020 0.000 0.197 117 E C 0.613 177.232 176.600 0.032 0.000 1.022 117 E CA 0.436 56.902 56.400 0.110 0.000 0.890 117 E CB 0.979 30.800 29.700 0.203 0.000 0.918 117 E HN 0.653 nan 8.360 nan 0.000 0.496 118 G N 0.618 109.431 108.800 0.021 0.000 2.318 118 G HA2 -0.180 3.768 3.960 -0.020 0.000 0.172 118 G HA3 -0.180 3.768 3.960 -0.020 0.000 0.172 118 G C -0.020 174.781 174.900 -0.166 0.000 1.002 118 G CA -0.670 44.364 45.100 -0.111 0.000 0.697 118 G HN 0.089 nan 8.290 nan 0.000 0.483 119 F N 1.239 121.205 119.950 0.026 0.000 2.375 119 F HA 0.622 5.146 4.527 -0.003 0.000 0.313 119 F C 0.901 176.724 175.800 0.039 0.000 1.176 119 F CA -0.090 57.927 58.000 0.029 0.000 1.142 119 F CB 0.903 39.912 39.000 0.016 0.000 1.275 119 F HN 0.041 nan 8.300 nan 0.000 0.544 120 E N 1.130 121.493 120.200 0.271 0.000 2.185 120 E HA 0.511 4.848 4.350 -0.020 0.000 0.261 120 E C -1.913 174.773 176.600 0.144 0.000 0.879 120 E CA -0.479 56.039 56.400 0.198 0.000 0.756 120 E CB 1.404 31.228 29.700 0.207 0.000 1.152 120 E HN 0.385 nan 8.360 nan 0.000 0.416 121 V N 3.691 123.634 119.914 0.050 0.000 2.459 121 V HA 0.352 4.460 4.120 -0.020 0.000 0.295 121 V C -0.079 175.895 176.094 -0.200 0.000 1.029 121 V CA -0.639 61.546 62.300 -0.192 0.000 0.874 121 V CB 1.922 33.522 31.823 -0.371 0.000 0.985 121 V HN 0.715 nan 8.190 nan 0.000 0.438 122 T N 4.863 119.261 114.554 -0.259 0.000 2.821 122 T HA 0.461 4.798 4.350 -0.020 0.000 0.307 122 T C -0.751 173.834 174.700 -0.191 0.000 1.034 122 T CA -0.082 61.970 62.100 -0.079 0.000 0.953 122 T CB -0.051 68.897 68.868 0.135 0.000 0.968 122 T HN 0.419 nan 8.240 nan 0.000 0.462 123 Y N 3.487 123.812 120.300 0.042 0.000 2.504 123 Y HA 0.353 4.890 4.550 -0.022 0.000 0.351 123 Y C 0.650 176.575 175.900 0.042 0.000 0.988 123 Y CA -0.972 57.148 58.100 0.035 0.000 1.239 123 Y CB 0.069 38.544 38.460 0.026 0.000 1.128 123 Y HN 0.409 nan 8.280 nan 0.000 0.525 124 L N 3.768 125.075 121.223 0.140 0.000 2.349 124 L HA 0.498 4.826 4.340 -0.020 0.000 0.275 124 L C 0.530 177.463 176.870 0.106 0.000 1.115 124 L CA -0.761 54.141 54.840 0.103 0.000 0.820 124 L CB 0.833 42.931 42.059 0.067 0.000 1.135 124 L HN 0.673 nan 8.230 nan 0.000 0.445 125 A N 5.935 128.805 122.820 0.084 0.000 2.328 125 A HA 0.654 4.961 4.320 -0.020 0.000 0.284 125 A C -2.211 175.406 177.584 0.055 0.000 1.160 125 A CA -1.155 50.924 52.037 0.070 0.000 0.818 125 A CB 0.040 19.075 19.000 0.058 0.000 1.087 125 A HN 0.476 nan 8.150 nan 0.000 0.504 126 P HA 0.304 nan 4.420 nan 0.000 0.281 126 P C -0.645 176.673 177.300 0.029 0.000 1.264 126 P CA -0.516 62.607 63.100 0.039 0.000 0.824 126 P CB 0.718 32.441 31.700 0.039 0.000 1.092 127 Q N -0.463 119.351 119.800 0.024 0.000 2.584 127 Q HA 0.255 4.582 4.340 -0.020 0.000 0.218 127 Q C 1.965 177.975 176.000 0.016 0.000 1.079 127 Q CA -0.204 55.611 55.803 0.020 0.000 1.008 127 Q CB -0.029 28.720 28.738 0.019 0.000 1.267 127 Q HN 0.429 nan 8.270 nan 0.000 0.586 128 R N 1.650 122.159 120.500 0.015 0.000 2.200 128 R HA -0.171 4.157 4.340 -0.020 0.000 0.234 128 R C 1.181 177.483 176.300 0.004 0.000 1.127 128 R CA 2.028 58.136 56.100 0.012 0.000 0.989 128 R CB -1.404 28.907 30.300 0.019 0.000 0.869 128 R HN 0.814 nan 8.270 nan 0.000 0.459 129 N N -1.555 117.146 118.700 0.003 0.000 2.336 129 N HA 0.178 4.905 4.740 -0.020 0.000 0.189 129 N C 1.382 176.888 175.510 -0.007 0.000 1.113 129 N CA 0.935 53.980 53.050 -0.009 0.000 0.858 129 N CB 0.470 38.954 38.487 -0.006 0.000 0.970 129 N HN 0.631 nan 8.380 nan 0.000 0.471 130 G N 0.182 108.982 108.800 0.002 0.000 2.299 130 G HA2 -0.257 3.691 3.960 -0.020 0.000 0.237 130 G HA3 -0.257 3.691 3.960 -0.020 0.000 0.237 130 G C 0.007 174.918 174.900 0.019 0.000 1.027 130 G CA 0.172 45.276 45.100 0.005 0.000 0.619 130 G HN 0.295 nan 8.290 nan 0.000 0.513 131 I N 2.539 123.121 120.570 0.021 0.000 2.775 131 I HA 0.091 4.249 4.170 -0.020 0.000 0.290 131 I C 1.136 177.269 176.117 0.026 0.000 1.203 131 I CA -0.206 61.110 61.300 0.027 0.000 1.433 131 I CB 0.203 38.221 38.000 0.031 0.000 1.354 131 I HN 0.059 nan 8.210 nan 0.000 0.579 132 I N 5.154 125.740 120.570 0.027 0.000 2.441 132 I HA 0.027 4.184 4.170 -0.020 0.000 0.287 132 I C 0.425 176.551 176.117 0.014 0.000 1.049 132 I CA -0.253 61.062 61.300 0.025 0.000 1.381 132 I CB 0.767 38.784 38.000 0.028 0.000 1.409 132 I HN 0.472 nan 8.210 nan 0.000 0.523 133 D N 6.247 126.655 120.400 0.014 0.000 2.339 133 D HA 0.125 4.753 4.640 -0.020 0.000 0.256 133 D C 1.134 177.433 176.300 -0.001 0.000 1.214 133 D CA -0.076 53.928 54.000 0.007 0.000 0.877 133 D CB 0.834 41.641 40.800 0.011 0.000 1.111 133 D HN 0.379 nan 8.370 nan 0.000 0.478 134 L N 3.549 124.765 121.223 -0.012 0.000 2.201 134 L HA -0.129 4.198 4.340 -0.020 0.000 0.212 134 L C 2.251 179.109 176.870 -0.019 0.000 1.105 134 L CA 0.797 55.623 54.840 -0.024 0.000 0.775 134 L CB -0.267 41.770 42.059 -0.037 0.000 0.913 134 L HN 0.420 nan 8.230 nan 0.000 0.440 135 K N 0.080 120.473 120.400 -0.011 0.000 2.057 135 K HA -0.172 4.136 4.320 -0.020 0.000 0.207 135 K C 1.991 178.590 176.600 -0.002 0.000 1.049 135 K CA 1.252 57.534 56.287 -0.007 0.000 0.931 135 K CB -0.058 32.440 32.500 -0.003 0.000 0.714 135 K HN 0.390 nan 8.250 nan 0.000 0.440 136 E N 0.850 121.052 120.200 0.004 0.000 2.072 136 E HA -0.177 4.160 4.350 -0.020 0.000 0.191 136 E C 2.115 178.722 176.600 0.013 0.000 0.985 136 E CA 0.700 57.107 56.400 0.012 0.000 0.801 136 E CB -0.171 29.541 29.700 0.019 0.000 0.750 136 E HN 0.127 nan 8.360 nan 0.000 0.452 137 L N 1.948 123.174 121.223 0.004 0.000 2.043 137 L HA -0.229 4.099 4.340 -0.020 0.000 0.212 137 L C 2.274 179.143 176.870 -0.002 0.000 1.075 137 L CA 2.036 56.876 54.840 -0.001 0.000 0.752 137 L CB -0.423 41.621 42.059 -0.025 0.000 0.891 137 L HN 0.090 nan 8.230 nan 0.000 0.432 138 E N -0.669 119.524 120.200 -0.011 0.000 2.072 138 E HA -0.211 4.127 4.350 -0.020 0.000 0.191 138 E C 2.103 178.704 176.600 0.002 0.000 0.985 138 E CA 1.043 57.437 56.400 -0.011 0.000 0.801 138 E CB -0.218 29.471 29.700 -0.018 0.000 0.750 138 E HN 0.631 nan 8.360 nan 0.000 0.452 139 A N 1.122 123.945 122.820 0.005 0.000 1.940 139 A HA -0.114 4.194 4.320 -0.020 0.000 0.219 139 A C 2.334 179.928 177.584 0.016 0.000 1.176 139 A CA 1.746 53.788 52.037 0.008 0.000 0.631 139 A CB -0.650 18.355 19.000 0.009 0.000 0.814 139 A HN 0.408 nan 8.150 nan 0.000 0.446 140 A N -0.911 121.929 122.820 0.034 0.000 2.066 140 A HA 0.212 4.520 4.320 -0.020 0.000 0.218 140 A C 1.264 178.911 177.584 0.104 0.000 1.157 140 A CA 0.427 52.505 52.037 0.068 0.000 0.670 140 A CB -0.422 18.632 19.000 0.090 0.000 0.804 140 A HN 0.551 nan 8.150 nan 0.000 0.453 141 M N 0.904 120.547 119.600 0.072 0.000 2.219 141 M HA 0.239 4.706 4.480 -0.020 0.000 0.353 141 M C 0.158 176.482 176.300 0.040 0.000 1.304 141 M CA 0.633 55.981 55.300 0.081 0.000 1.115 141 M CB 0.526 33.148 32.600 0.036 0.000 1.664 141 M HN 0.288 nan 8.290 nan 0.000 0.459 142 R N 1.205 121.735 120.500 0.050 0.000 2.930 142 R HA 0.309 4.637 4.340 -0.020 0.000 0.257 142 R C -0.063 176.251 176.300 0.024 0.000 1.107 142 R CA -1.121 54.976 56.100 -0.004 0.000 0.999 142 R CB 0.791 31.035 30.300 -0.093 0.000 1.209 142 R HN 0.531 nan 8.270 nan 0.000 0.486 143 D N 1.217 121.621 120.400 0.006 0.000 2.265 143 D HA -0.141 4.486 4.640 -0.020 0.000 0.208 143 D C 0.810 177.129 176.300 0.032 0.000 0.977 143 D CA 1.522 55.531 54.000 0.014 0.000 0.871 143 D CB 0.025 40.828 40.800 0.004 0.000 0.925 143 D HN 0.520 nan 8.370 nan 0.000 0.485 144 D N -0.980 119.446 120.400 0.043 0.000 2.363 144 D HA -0.028 4.600 4.640 -0.020 0.000 0.214 144 D C -0.109 176.278 176.300 0.144 0.000 1.093 144 D CA -0.072 53.972 54.000 0.075 0.000 0.837 144 D CB -0.623 40.211 40.800 0.057 0.000 0.948 144 D HN -0.196 nan 8.370 nan 0.000 0.507 145 T N 1.703 116.360 114.554 0.173 0.000 2.799 145 T HA 0.238 4.576 4.350 -0.020 0.000 0.296 145 T C 1.543 176.300 174.700 0.094 0.000 0.947 145 T CA -0.253 61.976 62.100 0.215 0.000 1.141 145 T CB 0.878 69.881 68.868 0.225 0.000 0.891 145 T HN 0.294 nan 8.240 nan 0.000 0.533 146 I N 0.881 121.494 120.570 0.071 0.000 4.032 146 I HA 0.527 4.684 4.170 -0.020 0.000 0.313 146 I C -0.061 176.058 176.117 0.004 0.000 1.272 146 I CA -0.140 61.186 61.300 0.044 0.000 1.307 146 I CB 0.431 38.499 38.000 0.114 0.000 1.155 146 I HN 0.339 nan 8.210 nan 0.000 0.431 147 L N 1.585 122.801 121.223 -0.011 0.000 2.455 147 L HA 0.738 5.066 4.340 -0.020 0.000 0.264 147 L C -1.506 175.352 176.870 -0.021 0.000 0.968 147 L CA -0.623 54.210 54.840 -0.012 0.000 0.827 147 L CB 2.334 44.376 42.059 -0.030 0.000 1.317 147 L HN -0.115 nan 8.230 nan 0.000 0.407 148 V N 2.915 122.868 119.914 0.066 0.000 2.588 148 V HA 0.692 4.799 4.120 -0.020 0.000 0.304 148 V C -0.560 175.666 176.094 0.220 0.000 1.042 148 V CA -0.474 61.891 62.300 0.108 0.000 0.877 148 V CB 1.875 33.770 31.823 0.119 0.000 0.996 148 V HN 0.784 nan 8.190 nan 0.000 0.425 149 S N 5.945 121.735 115.700 0.149 0.000 2.707 149 S HA 0.729 5.187 4.470 -0.020 0.000 0.312 149 S C -1.041 173.645 174.600 0.144 0.000 1.116 149 S CA -0.522 57.775 58.200 0.161 0.000 1.078 149 S CB 0.235 63.563 63.200 0.214 0.000 0.997 149 S HN 0.483 nan 8.310 nan 0.000 0.477 150 I N 6.054 126.721 120.570 0.162 0.000 2.466 150 I HA 0.370 4.528 4.170 -0.020 0.000 0.289 150 I C 0.338 176.474 176.117 0.031 0.000 1.026 150 I CA -0.827 60.558 61.300 0.141 0.000 1.078 150 I CB 1.782 39.912 38.000 0.216 0.000 1.249 150 I HN 0.779 nan 8.210 nan 0.000 0.429 151 M N 3.786 123.406 119.600 0.033 0.000 2.228 151 M HA 0.338 4.806 4.480 -0.020 0.000 0.326 151 M C 0.690 177.036 176.300 0.077 0.000 1.122 151 M CA 0.111 55.414 55.300 0.006 0.000 1.161 151 M CB 1.302 33.927 32.600 0.042 0.000 1.437 151 M HN 0.601 nan 8.290 nan 0.000 0.465 152 H N 1.457 120.496 119.070 -0.052 0.000 2.435 152 H HA 0.166 4.710 4.556 -0.020 0.000 0.309 152 H C -0.255 175.065 175.328 -0.014 0.000 1.041 152 H CA 0.700 56.731 56.048 -0.028 0.000 1.277 152 H CB 0.385 30.123 29.762 -0.040 0.000 1.455 152 H HN 0.527 nan 8.280 nan 0.000 0.581 153 V N 1.739 121.668 119.914 0.024 0.000 2.465 153 V HA 0.007 4.115 4.120 -0.020 0.000 0.279 153 V C -0.143 175.947 176.094 -0.008 0.000 1.045 153 V CA -0.360 61.906 62.300 -0.057 0.000 0.938 153 V CB 1.186 32.927 31.823 -0.136 0.000 0.986 153 V HN 0.445 nan 8.190 nan 0.000 0.467 154 N N 3.808 122.506 118.700 -0.003 0.000 2.520 154 N HA 0.087 4.815 4.740 -0.020 0.000 0.273 154 N C 1.259 176.767 175.510 -0.002 0.000 1.155 154 N CA -0.268 52.788 53.050 0.010 0.000 0.967 154 N CB 0.709 39.200 38.487 0.006 0.000 1.092 154 N HN 0.720 nan 8.380 nan 0.000 0.457 155 N N 2.749 121.460 118.700 0.017 0.000 2.457 155 N HA -0.096 4.631 4.740 -0.020 0.000 0.180 155 N C 0.275 175.785 175.510 0.000 0.000 1.050 155 N CA 1.066 54.124 53.050 0.012 0.000 0.906 155 N CB 0.078 38.592 38.487 0.045 0.000 0.968 155 N HN 0.668 nan 8.380 nan 0.000 0.445 156 E N 0.390 120.578 120.200 -0.020 0.000 2.162 156 E HA 0.129 4.467 4.350 -0.020 0.000 0.193 156 E C 1.738 178.312 176.600 -0.043 0.000 0.953 156 E CA 0.630 57.001 56.400 -0.048 0.000 0.849 156 E CB 0.362 29.999 29.700 -0.105 0.000 0.810 156 E HN 0.538 nan 8.360 nan 0.000 0.470 157 I N -4.572 115.973 120.570 -0.042 0.000 4.288 157 I HA 0.451 4.609 4.170 -0.020 0.000 0.331 157 I C 1.204 177.297 176.117 -0.040 0.000 1.322 157 I CA 0.366 61.640 61.300 -0.042 0.000 1.149 157 I CB 1.019 38.987 38.000 -0.053 0.000 1.112 157 I HN 0.100 nan 8.210 nan 0.000 0.403 158 G N 2.439 111.219 108.800 -0.033 0.000 2.153 158 G HA2 -0.264 3.684 3.960 -0.020 0.000 0.252 158 G HA3 -0.264 3.684 3.960 -0.020 0.000 0.252 158 G C 0.241 175.117 174.900 -0.041 0.000 0.994 158 G CA 0.408 45.485 45.100 -0.038 0.000 0.698 158 G HN 0.449 nan 8.290 nan 0.000 0.521 159 V N 0.035 119.932 119.914 -0.029 0.000 2.843 159 V HA 0.484 4.591 4.120 -0.020 0.000 0.305 159 V C 0.712 176.804 176.094 -0.002 0.000 1.065 159 V CA 0.207 62.499 62.300 -0.014 0.000 1.116 159 V CB 1.554 33.374 31.823 -0.004 0.000 0.968 159 V HN 0.587 nan 8.190 nan 0.000 0.487 160 V N 6.951 126.873 119.914 0.014 0.000 2.334 160 V HA 0.420 4.528 4.120 -0.020 0.000 0.281 160 V C -0.112 176.025 176.094 0.073 0.000 1.016 160 V CA -0.757 61.560 62.300 0.029 0.000 0.832 160 V CB 1.291 33.112 31.823 -0.004 0.000 0.999 160 V HN 0.896 nan 8.190 nan 0.000 0.439 161 Q N 2.123 121.991 119.800 0.114 0.000 2.293 161 Q HA 0.192 4.519 4.340 -0.020 0.000 0.251 161 Q C -0.040 176.018 176.000 0.096 0.000 0.930 161 Q CA -0.464 55.394 55.803 0.091 0.000 0.893 161 Q CB 1.324 30.117 28.738 0.092 0.000 1.215 161 Q HN 0.695 nan 8.270 nan 0.000 0.425 162 D N 3.077 123.497 120.400 0.033 0.000 2.541 162 D HA -0.007 4.620 4.640 -0.020 0.000 0.231 162 D C 1.274 177.569 176.300 -0.009 0.000 1.163 162 D CA -0.126 53.876 54.000 0.004 0.000 1.077 162 D CB -0.324 40.457 40.800 -0.033 0.000 1.110 162 D HN 0.606 nan 8.370 nan 0.000 0.499 163 I N -0.144 120.421 120.570 -0.007 0.000 2.454 163 I HA -0.185 3.973 4.170 -0.020 0.000 0.254 163 I C 1.886 178.008 176.117 0.007 0.000 1.156 163 I CA 0.859 62.171 61.300 0.020 0.000 1.433 163 I CB -0.302 37.629 38.000 -0.114 0.000 1.082 163 I HN 0.184 nan 8.210 nan 0.000 0.432 164 A N 1.787 124.584 122.820 -0.038 0.000 1.858 164 A HA -0.000 4.308 4.320 -0.020 0.000 0.216 164 A C 2.630 180.179 177.584 -0.059 0.000 1.190 164 A CA 2.002 54.017 52.037 -0.037 0.000 0.617 164 A CB -1.078 17.900 19.000 -0.035 0.000 0.827 164 A HN 0.568 nan 8.150 nan 0.000 0.443 165 A N -0.084 122.695 122.820 -0.068 0.000 1.902 165 A HA -0.086 4.222 4.320 -0.020 0.000 0.217 165 A C 2.109 179.611 177.584 -0.137 0.000 1.181 165 A CA 1.571 53.558 52.037 -0.084 0.000 0.623 165 A CB -0.663 18.295 19.000 -0.070 0.000 0.818 165 A HN 0.518 nan 8.150 nan 0.000 0.443 166 I N -0.290 120.162 120.570 -0.196 0.000 2.226 166 I HA -0.178 3.979 4.170 -0.020 0.000 0.245 166 I C 2.698 178.500 176.117 -0.526 0.000 1.100 166 I CA 1.026 62.101 61.300 -0.375 0.000 1.374 166 I CB -0.721 36.981 38.000 -0.495 0.000 1.057 166 I HN 0.377 nan 8.210 nan 0.000 0.413 167 G N 0.664 109.221 108.800 -0.405 0.000 2.440 167 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.218 167 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.218 167 G C 1.555 176.379 174.900 -0.127 0.000 1.154 167 G CA 0.625 45.605 45.100 -0.200 0.000 0.767 167 G HN 0.298 nan 8.290 nan 0.000 0.552 168 E N 0.447 120.581 120.200 -0.109 0.000 2.017 168 E HA -0.116 4.222 4.350 -0.020 0.000 0.193 168 E C 2.708 179.255 176.600 -0.088 0.000 0.997 168 E CA 0.919 57.274 56.400 -0.075 0.000 0.804 168 E CB -0.531 29.132 29.700 -0.062 0.000 0.757 168 E HN 0.475 nan 8.360 nan 0.000 0.448 169 M N 0.337 119.866 119.600 -0.118 0.000 2.089 169 M HA -0.250 4.218 4.480 -0.020 0.000 0.257 169 M C 2.672 178.910 176.300 -0.103 0.000 1.071 169 M CA 1.567 56.803 55.300 -0.107 0.000 1.096 169 M CB -0.706 31.818 32.600 -0.128 0.000 1.330 169 M HN 0.173 nan 8.290 nan 0.000 0.403 170 C N -0.595 118.617 119.300 -0.147 0.000 2.496 170 C HA -0.122 4.325 4.460 -0.020 0.000 0.281 170 C C 2.727 177.687 174.990 -0.050 0.000 1.250 170 C CA 0.925 59.882 59.018 -0.102 0.000 1.717 170 C CB -1.050 26.616 27.740 -0.123 0.000 2.082 170 C HN 0.522 nan 8.230 nan 0.000 0.472 171 R N 1.687 122.165 120.500 -0.037 0.000 2.119 171 R HA -0.175 4.153 4.340 -0.020 0.000 0.246 171 R C 2.094 178.380 176.300 -0.023 0.000 1.146 171 R CA 2.259 58.348 56.100 -0.017 0.000 0.962 171 R CB -0.841 29.455 30.300 -0.007 0.000 0.863 171 R HN 0.518 nan 8.270 nan 0.000 0.442 172 A N 0.002 122.803 122.820 -0.031 0.000 1.908 172 A HA -0.153 4.155 4.320 -0.020 0.000 0.218 172 A C 1.967 179.537 177.584 -0.023 0.000 1.181 172 A CA 1.873 53.894 52.037 -0.026 0.000 0.627 172 A CB -0.324 18.657 19.000 -0.032 0.000 0.818 172 A HN 0.354 nan 8.150 nan 0.000 0.445 173 R N -1.237 119.247 120.500 -0.027 0.000 2.334 173 R HA 0.316 4.644 4.340 -0.020 0.000 0.220 173 R C 0.986 177.275 176.300 -0.020 0.000 0.917 173 R CA 0.637 56.726 56.100 -0.019 0.000 1.073 173 R CB -0.068 30.222 30.300 -0.017 0.000 1.056 173 R HN 0.675 nan 8.270 nan 0.000 0.506 174 G N 1.384 110.169 108.800 -0.026 0.000 2.295 174 G HA2 -0.272 3.675 3.960 -0.020 0.000 0.287 174 G HA3 -0.272 3.675 3.960 -0.020 0.000 0.287 174 G C -0.096 174.771 174.900 -0.054 0.000 1.055 174 G CA -0.027 45.051 45.100 -0.037 0.000 0.922 174 G HN 0.286 nan 8.290 nan 0.000 0.503 175 I N 0.974 121.519 120.570 -0.042 0.000 2.377 175 I HA 0.329 4.486 4.170 -0.020 0.000 0.293 175 I C 0.899 177.002 176.117 -0.025 0.000 0.987 175 I CA -1.326 59.951 61.300 -0.038 0.000 1.185 175 I CB 1.263 39.254 38.000 -0.014 0.000 1.341 175 I HN -0.060 nan 8.210 nan 0.000 0.455 176 I N 5.897 126.432 120.570 -0.058 0.000 2.683 176 I HA -0.095 4.063 4.170 -0.020 0.000 0.286 176 I C -0.444 175.743 176.117 0.116 0.000 1.175 176 I CA 0.368 61.659 61.300 -0.015 0.000 1.429 176 I CB -0.212 37.750 38.000 -0.062 0.000 1.371 176 I HN 0.470 nan 8.210 nan 0.000 0.569 177 Y N 7.164 127.457 120.300 -0.012 0.000 2.326 177 Y HA 0.337 4.874 4.550 -0.021 0.000 0.331 177 Y C -0.327 175.599 175.900 0.044 0.000 0.962 177 Y CA -0.853 57.248 58.100 0.002 0.000 1.167 177 Y CB 0.613 39.059 38.460 -0.023 0.000 1.148 177 Y HN 0.574 nan 8.280 nan 0.000 0.463 178 H N 5.641 124.477 119.070 -0.390 0.000 2.472 178 H HA 0.722 5.266 4.556 -0.019 0.000 0.338 178 H C -1.718 173.225 175.328 -0.641 0.000 1.133 178 H CA -0.670 55.119 56.048 -0.432 0.000 1.216 178 H CB 1.851 31.490 29.762 -0.205 0.000 1.497 178 H HN 0.543 nan 8.280 nan 0.000 0.500 179 V N 5.015 124.190 119.914 -1.232 0.000 2.443 179 V HA 0.002 4.110 4.120 -0.020 0.000 0.293 179 V C -0.264 175.313 176.094 -0.862 0.000 1.021 179 V CA -0.874 60.869 62.300 -0.927 0.000 0.848 179 V CB 1.460 32.897 31.823 -0.643 0.000 0.998 179 V HN 0.772 nan 8.190 nan 0.000 0.424 180 D N 4.636 124.690 120.400 -0.577 0.000 2.416 180 D HA 0.297 4.925 4.640 -0.020 0.000 0.240 180 D C 0.730 176.944 176.300 -0.144 0.000 1.250 180 D CA 0.098 53.940 54.000 -0.264 0.000 0.967 180 D CB 1.310 42.075 40.800 -0.058 0.000 1.059 180 D HN 0.653 nan 8.370 nan 0.000 0.512 181 A N 3.015 125.745 122.820 -0.150 0.000 2.507 181 A HA 0.114 4.421 4.320 -0.020 0.000 0.270 181 A C 1.817 179.437 177.584 0.060 0.000 1.318 181 A CA -0.259 51.784 52.037 0.009 0.000 0.924 181 A CB -0.062 18.970 19.000 0.052 0.000 1.061 181 A HN 0.475 nan 8.150 nan 0.000 0.516 182 T N -0.002 114.555 114.554 0.006 0.000 2.788 182 T HA -0.136 4.202 4.350 -0.020 0.000 0.268 182 T C 1.795 176.487 174.700 -0.013 0.000 1.044 182 T CA 1.401 63.513 62.100 0.021 0.000 1.139 182 T CB -0.095 68.752 68.868 -0.034 0.000 0.867 182 T HN 0.446 nan 8.240 nan 0.000 0.454 183 Q N 0.622 120.401 119.800 -0.035 0.000 2.425 183 Q HA 0.100 4.428 4.340 -0.020 0.000 0.204 183 Q C 2.397 178.353 176.000 -0.074 0.000 0.933 183 Q CA 0.710 56.476 55.803 -0.062 0.000 0.939 183 Q CB 0.175 28.877 28.738 -0.059 0.000 1.044 183 Q HN 0.688 nan 8.270 nan 0.000 0.513 184 S N -1.769 113.901 115.700 -0.050 0.000 2.506 184 S HA 0.102 4.559 4.470 -0.020 0.000 0.219 184 S C 0.897 175.472 174.600 -0.041 0.000 1.031 184 S CA -0.332 57.810 58.200 -0.096 0.000 0.911 184 S CB 0.085 63.170 63.200 -0.192 0.000 0.812 184 S HN -0.047 nan 8.310 nan 0.000 0.497 185 V N 2.957 122.878 119.914 0.012 0.000 2.617 185 V HA 0.442 4.550 4.120 -0.020 0.000 0.304 185 V C 1.730 177.729 176.094 -0.159 0.000 1.040 185 V CA 0.974 63.253 62.300 -0.035 0.000 1.149 185 V CB -0.378 31.455 31.823 0.016 0.000 0.914 185 V HN 0.813 nan 8.190 nan 0.000 0.487 186 G N 3.868 112.556 108.800 -0.188 0.000 2.184 186 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.264 186 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.264 186 G C 0.790 175.626 174.900 -0.107 0.000 0.975 186 G CA 0.835 45.822 45.100 -0.188 0.000 0.642 186 G HN 0.685 nan 8.290 nan 0.000 0.536 187 K N -0.911 119.433 120.400 -0.093 0.000 2.324 187 K HA 0.440 4.747 4.320 -0.020 0.000 0.222 187 K C 1.056 177.612 176.600 -0.073 0.000 1.107 187 K CA -0.023 56.217 56.287 -0.078 0.000 0.873 187 K CB 0.205 32.652 32.500 -0.088 0.000 1.270 187 K HN 0.261 nan 8.250 nan 0.000 0.456 188 L N 3.719 124.888 121.223 -0.089 0.000 2.350 188 L HA 0.295 4.622 4.340 -0.020 0.000 0.275 188 L C -2.371 174.492 176.870 -0.011 0.000 1.099 188 L CA -2.265 52.532 54.840 -0.071 0.000 0.808 188 L CB 0.659 42.617 42.059 -0.168 0.000 1.149 188 L HN -0.027 nan 8.230 nan 0.000 0.442 189 P HA 0.285 nan 4.420 nan 0.000 0.271 189 P C -0.892 176.437 177.300 0.049 0.000 1.216 189 P CA 0.134 63.243 63.100 0.014 0.000 0.771 189 P CB 0.648 32.351 31.700 0.006 0.000 0.864 190 I N 2.350 122.933 120.570 0.022 0.000 2.499 190 I HA 0.327 4.485 4.170 -0.020 0.000 0.288 190 I C -0.629 175.473 176.117 -0.026 0.000 1.048 190 I CA -0.414 60.895 61.300 0.015 0.000 1.062 190 I CB 2.310 40.333 38.000 0.039 0.000 1.238 190 I HN 0.191 nan 8.210 nan 0.000 0.426 191 D N 6.429 126.804 120.400 -0.041 0.000 2.389 191 D HA 0.257 4.885 4.640 -0.020 0.000 0.256 191 D C 0.385 176.639 176.300 -0.077 0.000 1.239 191 D CA -0.412 53.556 54.000 -0.052 0.000 0.925 191 D CB 1.346 42.127 40.800 -0.031 0.000 1.145 191 D HN 0.213 nan 8.370 nan 0.000 0.542 192 L N 2.355 123.500 121.223 -0.130 0.000 2.549 192 L HA -0.032 4.296 4.340 -0.020 0.000 0.229 192 L C 2.062 178.892 176.870 -0.067 0.000 1.158 192 L CA 0.959 55.689 54.840 -0.184 0.000 0.842 192 L CB -1.475 40.306 42.059 -0.464 0.000 0.952 192 L HN 0.446 nan 8.230 nan 0.000 0.452 193 S N -2.110 113.570 115.700 -0.034 0.000 2.496 193 S HA -0.047 4.411 4.470 -0.020 0.000 0.224 193 S C 1.630 176.229 174.600 -0.002 0.000 0.996 193 S CA 0.074 58.274 58.200 0.000 0.000 0.927 193 S CB 0.197 63.399 63.200 0.004 0.000 0.774 193 S HN 0.377 nan 8.310 nan 0.000 0.524 194 Q N 0.291 120.082 119.800 -0.015 0.000 2.304 194 Q HA 0.364 4.691 4.340 -0.020 0.000 0.204 194 Q C 0.037 176.029 176.000 -0.012 0.000 0.936 194 Q CA 0.213 56.009 55.803 -0.012 0.000 0.878 194 Q CB -0.431 28.297 28.738 -0.016 0.000 0.983 194 Q HN 0.410 nan 8.270 nan 0.000 0.516 195 L N 2.466 123.674 121.223 -0.026 0.000 2.453 195 L HA 0.017 4.345 4.340 -0.020 0.000 0.272 195 L C 0.889 177.763 176.870 0.008 0.000 1.182 195 L CA 0.535 55.362 54.840 -0.022 0.000 0.858 195 L CB 0.333 42.357 42.059 -0.058 0.000 1.120 195 L HN -0.114 nan 8.230 nan 0.000 0.474 196 K N 2.870 123.289 120.400 0.032 0.000 3.100 196 K HA 0.213 4.521 4.320 -0.020 0.000 0.256 196 K C -0.678 176.002 176.600 0.134 0.000 1.146 196 K CA -0.084 56.240 56.287 0.062 0.000 1.233 196 K CB -0.212 32.309 32.500 0.036 0.000 1.226 196 K HN 0.259 nan 8.250 nan 0.000 0.442 197 V N 1.627 121.606 119.914 0.108 0.000 2.407 197 V HA 0.067 4.175 4.120 -0.020 0.000 0.278 197 V C 0.943 177.119 176.094 0.136 0.000 1.037 197 V CA -0.357 62.002 62.300 0.097 0.000 0.900 197 V CB 1.500 33.277 31.823 -0.076 0.000 0.983 197 V HN 0.274 nan 8.190 nan 0.000 0.459 198 D N 3.526 123.996 120.400 0.117 0.000 2.240 198 D HA 0.179 4.807 4.640 -0.020 0.000 0.206 198 D C 0.164 176.548 176.300 0.139 0.000 0.963 198 D CA 1.070 55.148 54.000 0.131 0.000 0.863 198 D CB 0.675 41.520 40.800 0.075 0.000 0.973 198 D HN 0.322 nan 8.370 nan 0.000 0.501 199 L N 0.508 121.787 121.223 0.093 0.000 2.464 199 L HA 0.461 4.789 4.340 -0.020 0.000 0.266 199 L C -0.854 176.034 176.870 0.029 0.000 0.965 199 L CA -0.379 54.535 54.840 0.124 0.000 0.833 199 L CB 2.912 45.044 42.059 0.121 0.000 1.296 199 L HN -0.178 nan 8.230 nan 0.000 0.405 200 M N 2.032 121.636 119.600 0.007 0.000 2.386 200 M HA 0.572 5.040 4.480 -0.020 0.000 0.293 200 M C -1.413 174.502 176.300 -0.642 0.000 1.120 200 M CA -0.168 54.919 55.300 -0.356 0.000 0.909 200 M CB 2.444 34.828 32.600 -0.361 0.000 1.661 200 M HN 0.556 nan 8.290 nan 0.000 0.452 201 S N 4.280 119.592 115.700 -0.647 0.000 2.454 201 S HA 0.797 5.254 4.470 -0.020 0.000 0.306 201 S C -1.286 172.917 174.600 -0.662 0.000 1.100 201 S CA -0.540 57.337 58.200 -0.538 0.000 1.087 201 S CB 0.631 63.771 63.200 -0.099 0.000 1.019 201 S HN 0.505 nan 8.310 nan 0.000 0.480 202 F N 0.441 120.439 119.950 0.079 0.000 2.588 202 F HA 0.797 5.313 4.527 -0.019 0.000 0.314 202 F C 0.486 176.361 175.800 0.125 0.000 1.069 202 F CA -1.032 57.035 58.000 0.112 0.000 0.931 202 F CB 1.416 40.535 39.000 0.198 0.000 1.260 202 F HN 0.564 nan 8.300 nan 0.000 0.465 203 S N -0.181 115.717 115.700 0.330 0.000 2.751 203 S HA 0.826 5.284 4.470 -0.020 0.000 0.310 203 S C 0.357 175.149 174.600 0.321 0.000 1.128 203 S CA -0.052 58.318 58.200 0.284 0.000 0.931 203 S CB 1.467 64.814 63.200 0.246 0.000 1.177 203 S HN 0.955 nan 8.310 nan 0.000 0.530 204 G N -0.344 108.637 108.800 0.301 0.000 2.720 204 G HA2 0.057 4.005 3.960 -0.020 0.000 0.204 204 G HA3 0.057 4.005 3.960 -0.020 0.000 0.204 204 G C 1.101 176.126 174.900 0.208 0.000 1.113 204 G CA 0.485 45.767 45.100 0.304 0.000 0.805 204 G HN 1.019 nan 8.290 nan 0.000 0.536 205 H N -0.103 119.024 119.070 0.094 0.000 2.563 205 H HA 0.307 4.851 4.556 -0.021 0.000 0.272 205 H C 1.787 177.118 175.328 0.005 0.000 1.005 205 H CA 0.665 56.748 56.048 0.059 0.000 1.171 205 H CB 0.331 30.129 29.762 0.059 0.000 1.351 205 H HN 0.082 nan 8.280 nan 0.000 0.602 206 K N 0.372 120.524 120.400 -0.413 0.000 2.379 206 K HA 0.100 4.408 4.320 -0.020 0.000 0.194 206 K C 0.407 176.801 176.600 -0.343 0.000 1.031 206 K CA 0.183 56.227 56.287 -0.406 0.000 1.037 206 K CB 0.604 32.912 32.500 -0.321 0.000 0.824 206 K HN 0.390 nan 8.250 nan 0.000 0.516 207 I N -0.214 120.198 120.570 -0.263 0.000 3.326 207 I HA 0.099 4.257 4.170 -0.020 0.000 0.336 207 I C -1.097 174.979 176.117 -0.068 0.000 1.543 207 I CA -0.504 60.633 61.300 -0.271 0.000 1.013 207 I CB -0.247 37.656 38.000 -0.162 0.000 1.468 207 I HN 0.168 nan 8.210 nan 0.000 0.515 208 Y N -0.805 119.551 120.300 0.093 0.000 4.457 208 Y HA -0.196 4.342 4.550 -0.020 0.000 0.240 208 Y C 0.960 176.940 175.900 0.133 0.000 1.133 208 Y CA 0.327 58.503 58.100 0.127 0.000 2.074 208 Y CB -1.943 36.582 38.460 0.110 0.000 1.625 208 Y HN 0.383 nan 8.280 nan 0.000 0.704 209 G N -0.055 108.880 108.800 0.225 0.000 2.601 209 G HA2 0.726 4.674 3.960 -0.020 0.000 0.317 209 G HA3 0.726 4.674 3.960 -0.020 0.000 0.317 209 G C -2.653 172.367 174.900 0.200 0.000 1.246 209 G CA -1.714 43.515 45.100 0.215 0.000 1.012 209 G HN -0.056 nan 8.290 nan 0.000 0.494 210 P HA 0.224 nan 4.420 nan 0.000 0.275 210 P C -0.501 176.872 177.300 0.121 0.000 1.228 210 P CA -0.237 62.939 63.100 0.126 0.000 0.786 210 P CB 1.316 33.066 31.700 0.082 0.000 0.927 211 K N 0.536 120.974 120.400 0.063 0.000 2.180 211 K HA 0.400 4.708 4.320 -0.020 0.000 0.251 211 K C 1.054 177.625 176.600 -0.049 0.000 1.014 211 K CA 0.258 56.499 56.287 -0.076 0.000 0.913 211 K CB -0.270 32.109 32.500 -0.202 0.000 1.008 211 K HN 0.796 nan 8.250 nan 0.000 0.490 212 G N 0.635 109.388 108.800 -0.079 0.000 2.160 212 G HA2 -0.228 3.719 3.960 -0.020 0.000 0.244 212 G HA3 -0.228 3.719 3.960 -0.020 0.000 0.244 212 G C -0.508 174.388 174.900 -0.007 0.000 1.022 212 G CA 0.105 45.184 45.100 -0.034 0.000 0.741 212 G HN 0.427 nan 8.290 nan 0.000 0.508 213 I N -0.342 120.246 120.570 0.031 0.000 2.680 213 I HA 0.761 4.918 4.170 -0.020 0.000 0.291 213 I C 0.104 176.299 176.117 0.130 0.000 1.244 213 I CA 0.148 61.480 61.300 0.053 0.000 1.042 213 I CB 1.708 39.708 38.000 -0.000 0.000 1.277 213 I HN 0.714 nan 8.210 nan 0.000 0.423 214 G N 4.401 113.300 108.800 0.164 0.000 2.749 214 G HA2 0.971 4.919 3.960 -0.020 0.000 0.300 214 G HA3 0.971 4.919 3.960 -0.020 0.000 0.300 214 G C -2.022 173.019 174.900 0.235 0.000 1.352 214 G CA -0.222 44.999 45.100 0.203 0.000 0.789 214 G HN 1.017 nan 8.290 nan 0.000 0.509 215 A N -1.297 121.662 122.820 0.232 0.000 2.566 215 A HA 0.832 5.139 4.320 -0.020 0.000 0.292 215 A C -2.018 175.652 177.584 0.143 0.000 1.112 215 A CA -0.606 51.534 52.037 0.172 0.000 0.707 215 A CB 2.061 21.144 19.000 0.139 0.000 1.302 215 A HN 1.699 nan 8.150 nan 0.000 0.409 216 L N 0.719 121.977 121.223 0.059 0.000 2.441 216 L HA 0.533 4.861 4.340 -0.020 0.000 0.270 216 L C -1.337 175.565 176.870 0.052 0.000 0.973 216 L CA -0.336 54.496 54.840 -0.013 0.000 0.842 216 L CB 1.450 43.481 42.059 -0.047 0.000 1.239 216 L HN 0.731 nan 8.230 nan 0.000 0.406 217 Y N 5.495 125.781 120.300 -0.024 0.000 2.436 217 Y HA 0.561 5.099 4.550 -0.020 0.000 0.336 217 Y C -0.890 174.994 175.900 -0.026 0.000 1.049 217 Y CA -0.111 58.016 58.100 0.044 0.000 1.294 217 Y CB 0.799 39.352 38.460 0.156 0.000 1.179 217 Y HN 0.380 nan 8.280 nan 0.000 0.520 218 V N 8.304 127.866 119.914 -0.587 0.000 2.350 218 V HA 0.330 4.438 4.120 -0.020 0.000 0.285 218 V C 0.026 175.673 176.094 -0.745 0.000 1.014 218 V CA -1.108 60.881 62.300 -0.519 0.000 0.831 218 V CB 0.992 32.645 31.823 -0.283 0.000 1.000 218 V HN 0.788 nan 8.190 nan 0.000 0.433 219 R N 3.387 123.482 120.500 -0.675 0.000 2.583 219 R HA 0.058 4.386 4.340 -0.020 0.000 0.274 219 R C 1.252 177.418 176.300 -0.223 0.000 0.998 219 R CA 0.396 56.246 56.100 -0.418 0.000 1.081 219 R CB 0.406 30.684 30.300 -0.036 0.000 0.940 219 R HN 0.730 nan 8.270 nan 0.000 0.413 220 R N 2.302 122.718 120.500 -0.141 0.000 2.156 220 R HA 0.065 4.392 4.340 -0.020 0.000 0.207 220 R C -0.410 175.874 176.300 -0.027 0.000 1.040 220 R CA 1.402 57.454 56.100 -0.080 0.000 1.013 220 R CB 0.372 30.636 30.300 -0.060 0.000 0.931 220 R HN 0.522 nan 8.270 nan 0.000 0.465 221 K N 2.114 122.516 120.400 0.004 0.000 2.652 221 K HA 0.338 4.646 4.320 -0.020 0.000 0.249 221 K C -2.834 173.788 176.600 0.036 0.000 0.986 221 K CA -1.606 54.693 56.287 0.019 0.000 0.867 221 K CB 1.109 33.622 32.500 0.020 0.000 1.201 221 K HN 0.077 nan 8.250 nan 0.000 0.450 222 P HA 0.238 nan 4.420 nan 0.000 0.271 222 P C -0.301 177.009 177.300 0.016 0.000 1.216 222 P CA -0.487 62.627 63.100 0.023 0.000 0.771 222 P CB 0.891 32.605 31.700 0.024 0.000 0.864 223 R N 2.454 122.962 120.500 0.013 0.000 2.485 223 R HA 0.120 4.448 4.340 -0.020 0.000 0.304 223 R C -0.653 175.660 176.300 0.021 0.000 0.934 223 R CA 0.491 56.591 56.100 -0.001 0.000 1.102 223 R CB -0.440 29.864 30.300 0.006 0.000 0.906 223 R HN 0.253 nan 8.270 nan 0.000 0.407 224 V N 6.582 126.486 119.914 -0.016 0.000 2.435 224 V HA 0.473 4.581 4.120 -0.020 0.000 0.290 224 V C 0.404 176.458 176.094 -0.068 0.000 1.030 224 V CA -0.591 61.724 62.300 0.025 0.000 0.881 224 V CB 1.609 33.427 31.823 -0.008 0.000 0.983 224 V HN 0.745 nan 8.190 nan 0.000 0.445 225 R N 4.842 125.277 120.500 -0.107 0.000 2.637 225 R HA 0.790 5.118 4.340 -0.020 0.000 0.291 225 R C -0.897 174.910 176.300 -0.821 0.000 0.963 225 R CA -0.663 55.047 56.100 -0.650 0.000 0.901 225 R CB 2.398 31.959 30.300 -1.230 0.000 1.160 225 R HN 0.833 nan 8.270 nan 0.000 0.457 226 I N -2.087 118.093 120.570 -0.650 0.000 2.865 226 I HA 0.483 4.641 4.170 -0.020 0.000 0.302 226 I C -0.734 175.224 176.117 -0.265 0.000 1.140 226 I CA -1.084 59.991 61.300 -0.375 0.000 1.021 226 I CB 2.681 40.564 38.000 -0.195 0.000 1.233 226 I HN 0.453 nan 8.210 nan 0.000 0.427 227 E N 3.401 123.552 120.200 -0.082 0.000 2.167 227 E HA 0.494 4.832 4.350 -0.020 0.000 0.284 227 E C -0.100 176.473 176.600 -0.045 0.000 1.016 227 E CA -0.743 55.660 56.400 0.006 0.000 0.817 227 E CB 1.804 31.566 29.700 0.104 0.000 1.080 227 E HN 0.753 nan 8.360 nan 0.000 0.397 228 A N 3.160 125.932 122.820 -0.079 0.000 2.531 228 A HA -0.065 4.243 4.320 -0.020 0.000 0.236 228 A C 0.758 178.173 177.584 -0.281 0.000 1.062 228 A CA 0.137 52.053 52.037 -0.201 0.000 0.760 228 A CB 0.339 19.173 19.000 -0.275 0.000 0.995 228 A HN 0.617 nan 8.150 nan 0.000 0.501 229 Q N 0.385 120.028 119.800 -0.262 0.000 2.281 229 Q HA 0.197 4.525 4.340 -0.020 0.000 0.215 229 Q C -0.495 175.361 176.000 -0.241 0.000 0.867 229 Q CA 0.397 56.092 55.803 -0.181 0.000 0.940 229 Q CB 0.485 29.174 28.738 -0.081 0.000 1.111 229 Q HN 0.749 nan 8.270 nan 0.000 0.513 230 M N 1.028 120.412 119.600 -0.360 0.000 2.018 230 M HA 0.266 4.734 4.480 -0.020 0.000 0.311 230 M C -1.492 174.605 176.300 -0.338 0.000 0.928 230 M CA -0.217 54.940 55.300 -0.240 0.000 0.911 230 M CB 0.900 33.424 32.600 -0.127 0.000 1.447 230 M HN -0.015 nan 8.290 nan 0.000 0.407 231 H N 1.520 120.560 119.070 -0.051 0.000 2.496 231 H HA 0.845 5.389 4.556 -0.020 0.000 0.342 231 H C 0.440 175.711 175.328 -0.095 0.000 1.170 231 H CA -0.240 55.767 56.048 -0.068 0.000 1.274 231 H CB 1.554 31.291 29.762 -0.043 0.000 1.538 231 H HN 0.806 nan 8.280 nan 0.000 0.542 232 G N -0.108 108.690 108.800 -0.004 0.000 2.481 232 G HA2 0.353 4.300 3.960 -0.020 0.000 0.234 232 G HA3 0.353 4.300 3.960 -0.020 0.000 0.234 232 G C 0.520 175.283 174.900 -0.229 0.000 2.038 232 G CA -0.108 44.945 45.100 -0.079 0.000 0.899 232 G HN 1.197 nan 8.290 nan 0.000 0.543 233 G N -0.632 108.079 108.800 -0.148 0.000 2.231 233 G HA2 0.396 4.344 3.960 -0.020 0.000 0.206 233 G HA3 0.396 4.344 3.960 -0.020 0.000 0.206 233 G C 1.797 176.675 174.900 -0.036 0.000 0.996 233 G CA 1.289 46.324 45.100 -0.107 0.000 0.645 233 G HN 2.550 nan 8.290 nan 0.000 0.498 234 G N 0.241 108.970 108.800 -0.118 0.000 2.314 234 G HA2 -0.242 3.705 3.960 -0.020 0.000 0.292 234 G HA3 -0.242 3.705 3.960 -0.020 0.000 0.292 234 G C 0.231 175.190 174.900 0.098 0.000 1.059 234 G CA 1.107 46.202 45.100 -0.010 0.000 0.982 234 G HN 1.250 nan 8.290 nan 0.000 0.505 235 H N -0.308 118.766 119.070 0.006 0.000 2.548 235 H HA 0.416 4.960 4.556 -0.020 0.000 0.366 235 H C 0.807 176.138 175.328 0.004 0.000 1.433 235 H CA -0.392 55.662 56.048 0.011 0.000 1.443 235 H CB 0.367 30.140 29.762 0.018 0.000 1.594 235 H HN 0.228 nan 8.280 nan 0.000 0.608 236 E N 1.016 121.312 120.200 0.161 0.000 2.228 236 E HA -0.283 4.055 4.350 -0.020 0.000 0.213 236 E C -0.216 176.402 176.600 0.030 0.000 1.282 236 E CA 0.643 57.093 56.400 0.082 0.000 0.707 236 E CB -1.170 28.576 29.700 0.076 0.000 1.150 236 E HN 0.683 nan 8.360 nan 0.000 0.362 237 R N -1.885 118.635 120.500 0.032 0.000 3.758 237 R HA -0.262 4.066 4.340 -0.020 0.000 0.299 237 R C 1.012 177.310 176.300 -0.004 0.000 1.182 237 R CA 1.094 57.197 56.100 0.005 0.000 0.809 237 R CB -2.267 28.018 30.300 -0.025 0.000 1.249 237 R HN 0.863 nan 8.270 nan 0.000 0.497 238 G N -0.601 108.207 108.800 0.015 0.000 2.147 238 G HA2 -0.347 3.600 3.960 -0.020 0.000 0.244 238 G HA3 -0.347 3.600 3.960 -0.020 0.000 0.244 238 G C 0.546 175.419 174.900 -0.045 0.000 1.005 238 G CA 0.587 45.684 45.100 -0.004 0.000 0.713 238 G HN 0.414 nan 8.290 nan 0.000 0.515 239 M N -1.566 118.002 119.600 -0.054 0.000 2.491 239 M HA 0.301 4.769 4.480 -0.020 0.000 0.259 239 M C 1.253 177.493 176.300 -0.099 0.000 1.163 239 M CA 0.306 55.552 55.300 -0.089 0.000 1.109 239 M CB 0.654 33.199 32.600 -0.091 0.000 1.353 239 M HN 0.044 nan 8.290 nan 0.000 0.500 240 R N 0.787 121.250 120.500 -0.062 0.000 2.810 240 R HA 0.357 4.685 4.340 -0.020 0.000 0.280 240 R C -1.601 174.682 176.300 -0.029 0.000 1.517 240 R CA 0.030 56.098 56.100 -0.054 0.000 1.063 240 R CB 1.295 31.592 30.300 -0.006 0.000 1.275 240 R HN -0.023 nan 8.270 nan 0.000 0.464 241 S N 0.362 115.989 115.700 -0.123 0.000 2.617 241 S HA 0.816 5.273 4.470 -0.020 0.000 0.269 241 S C 0.170 174.704 174.600 -0.111 0.000 1.292 241 S CA 0.593 58.642 58.200 -0.252 0.000 1.010 241 S CB 1.445 64.435 63.200 -0.350 0.000 0.944 241 S HN 0.852 nan 8.310 nan 0.000 0.536 242 G N 0.966 109.733 108.800 -0.056 0.000 2.465 242 G HA2 0.049 3.997 3.960 -0.020 0.000 0.681 242 G HA3 0.049 3.997 3.960 -0.020 0.000 0.681 242 G C -0.694 174.371 174.900 0.276 0.000 1.340 242 G CA -1.118 44.051 45.100 0.115 0.000 0.884 242 G HN 0.711 nan 8.290 nan 0.000 0.650 243 T N 1.427 116.084 114.554 0.170 0.000 2.928 243 T HA 0.371 4.708 4.350 -0.020 0.000 0.305 243 T C 0.795 175.522 174.700 0.045 0.000 1.035 243 T CA -0.004 62.156 62.100 0.100 0.000 1.145 243 T CB 0.722 69.630 68.868 0.067 0.000 0.963 243 T HN 0.560 nan 8.240 nan 0.000 0.545 244 L N 6.428 127.646 121.223 -0.008 0.000 2.369 244 L HA 0.252 4.580 4.340 -0.020 0.000 0.279 244 L C -1.540 175.261 176.870 -0.115 0.000 1.108 244 L CA -1.758 53.029 54.840 -0.088 0.000 0.852 244 L CB -0.175 41.804 42.059 -0.133 0.000 1.169 244 L HN 0.447 nan 8.230 nan 0.000 0.452 245 P HA 0.020 nan 4.420 nan 0.000 0.264 245 P C 1.148 178.287 177.300 -0.267 0.000 1.537 245 P CA -0.034 62.968 63.100 -0.163 0.000 1.189 245 P CB 0.456 32.030 31.700 -0.210 0.000 1.687 246 V N 3.734 123.565 119.914 -0.139 0.000 2.219 246 V HA -0.308 3.799 4.120 -0.020 0.000 0.248 246 V C 2.733 178.682 176.094 -0.241 0.000 1.053 246 V CA 2.464 64.649 62.300 -0.191 0.000 1.009 246 V CB -1.682 30.108 31.823 -0.055 0.000 0.636 246 V HN 0.617 nan 8.190 nan 0.000 0.445 247 H N 0.269 119.291 119.070 -0.079 0.000 2.422 247 H HA -0.186 4.358 4.556 -0.020 0.000 0.298 247 H C 2.019 177.314 175.328 -0.055 0.000 1.098 247 H CA 1.830 57.868 56.048 -0.016 0.000 1.315 247 H CB -0.463 29.363 29.762 0.105 0.000 1.382 247 H HN 0.476 nan 8.280 nan 0.000 0.523 248 Q N 0.597 119.931 119.800 -0.777 0.000 2.083 248 Q HA 0.030 4.357 4.340 -0.020 0.000 0.198 248 Q C 2.825 178.643 176.000 -0.302 0.000 0.969 248 Q CA 0.875 56.379 55.803 -0.498 0.000 0.838 248 Q CB 0.119 28.552 28.738 -0.508 0.000 0.900 248 Q HN 0.541 nan 8.270 nan 0.000 0.436 249 I N 0.081 120.418 120.570 -0.389 0.000 2.202 249 I HA -0.228 3.929 4.170 -0.020 0.000 0.242 249 I C 2.359 178.311 176.117 -0.274 0.000 1.091 249 I CA 0.643 61.687 61.300 -0.426 0.000 1.368 249 I CB -0.305 37.266 38.000 -0.716 0.000 1.058 249 I HN -0.044 nan 8.210 nan 0.000 0.410 250 V N 1.255 120.981 119.914 -0.313 0.000 2.282 250 V HA -0.298 3.809 4.120 -0.020 0.000 0.249 250 V C 2.605 178.644 176.094 -0.092 0.000 1.057 250 V CA 2.343 64.486 62.300 -0.262 0.000 1.032 250 V CB -1.522 30.028 31.823 -0.455 0.000 0.645 250 V HN 0.610 nan 8.190 nan 0.000 0.447 251 G N -1.191 107.574 108.800 -0.057 0.000 2.491 251 G HA2 -0.378 3.570 3.960 -0.020 0.000 0.218 251 G HA3 -0.378 3.570 3.960 -0.020 0.000 0.218 251 G C 1.632 176.568 174.900 0.060 0.000 1.180 251 G CA 1.419 46.537 45.100 0.030 0.000 0.774 251 G HN 0.436 nan 8.290 nan 0.000 0.562 252 M N 0.628 120.243 119.600 0.025 0.000 2.065 252 M HA -0.010 4.458 4.480 -0.020 0.000 0.259 252 M C 2.746 179.072 176.300 0.043 0.000 1.071 252 M CA 2.118 57.452 55.300 0.056 0.000 1.109 252 M CB -0.580 32.009 32.600 -0.018 0.000 1.313 252 M HN 0.256 nan 8.290 nan 0.000 0.408 253 G N -0.402 108.382 108.800 -0.028 0.000 2.505 253 G HA2 -0.337 3.611 3.960 -0.020 0.000 0.220 253 G HA3 -0.337 3.611 3.960 -0.020 0.000 0.220 253 G C 1.219 176.167 174.900 0.080 0.000 1.145 253 G CA 1.675 46.770 45.100 -0.007 0.000 0.761 253 G HN 0.564 nan 8.290 nan 0.000 0.571 254 E N 0.891 121.140 120.200 0.082 0.000 2.107 254 E HA 0.134 4.472 4.350 -0.020 0.000 0.191 254 E C 2.630 179.313 176.600 0.139 0.000 0.982 254 E CA 1.355 57.816 56.400 0.101 0.000 0.809 254 E CB -0.592 29.163 29.700 0.091 0.000 0.756 254 E HN 0.291 nan 8.360 nan 0.000 0.459 255 A N -0.694 122.240 122.820 0.190 0.000 2.015 255 A HA -0.116 4.192 4.320 -0.020 0.000 0.219 255 A C 1.751 179.463 177.584 0.214 0.000 1.163 255 A CA 1.178 53.343 52.037 0.213 0.000 0.646 255 A CB -0.702 18.452 19.000 0.257 0.000 0.806 255 A HN 0.381 nan 8.150 nan 0.000 0.448 256 Y N -0.634 119.683 120.300 0.027 0.000 2.365 256 Y HA 0.014 4.552 4.550 -0.021 0.000 0.293 256 Y C 2.465 178.361 175.900 -0.007 0.000 1.119 256 Y CA 1.112 59.209 58.100 -0.004 0.000 1.203 256 Y CB -0.272 38.164 38.460 -0.038 0.000 1.026 256 Y HN 0.287 nan 8.280 nan 0.000 0.549 257 R N 0.420 121.014 120.500 0.156 0.000 2.092 257 R HA -0.133 4.194 4.340 -0.020 0.000 0.231 257 R C 1.949 178.277 176.300 0.047 0.000 1.119 257 R CA 1.512 57.662 56.100 0.082 0.000 0.970 257 R CB -0.428 29.915 30.300 0.071 0.000 0.864 257 R HN 0.334 nan 8.270 nan 0.000 0.440 258 I N 0.646 121.246 120.570 0.051 0.000 2.202 258 I HA -0.219 3.939 4.170 -0.020 0.000 0.242 258 I C 2.609 178.724 176.117 -0.004 0.000 1.091 258 I CA 1.152 62.465 61.300 0.022 0.000 1.368 258 I CB -0.447 37.571 38.000 0.029 0.000 1.058 258 I HN 0.240 nan 8.210 nan 0.000 0.410 259 A N 0.761 123.573 122.820 -0.013 0.000 1.892 259 A HA -0.296 4.012 4.320 -0.020 0.000 0.218 259 A C 2.398 179.949 177.584 -0.054 0.000 1.188 259 A CA 1.964 53.967 52.037 -0.057 0.000 0.631 259 A CB -0.650 18.254 19.000 -0.160 0.000 0.822 259 A HN 0.310 nan 8.150 nan 0.000 0.447 260 K N -0.753 119.623 120.400 -0.040 0.000 2.160 260 K HA -0.201 4.107 4.320 -0.020 0.000 0.206 260 K C 1.794 178.380 176.600 -0.024 0.000 1.047 260 K CA 1.670 57.939 56.287 -0.030 0.000 0.930 260 K CB -0.074 32.421 32.500 -0.008 0.000 0.720 260 K HN 0.549 nan 8.250 nan 0.000 0.450 261 E N 0.354 120.542 120.200 -0.020 0.000 2.030 261 E HA -0.108 4.230 4.350 -0.020 0.000 0.189 261 E C 1.676 178.258 176.600 -0.030 0.000 0.974 261 E CA 1.135 57.523 56.400 -0.021 0.000 0.807 261 E CB -0.076 29.614 29.700 -0.016 0.000 0.771 261 E HN 0.437 nan 8.360 nan 0.000 0.451 262 E N 0.773 120.950 120.200 -0.038 0.000 2.474 262 E HA 0.057 4.395 4.350 -0.020 0.000 0.194 262 E C 2.005 178.575 176.600 -0.049 0.000 1.041 262 E CA -0.113 56.258 56.400 -0.049 0.000 0.874 262 E CB -0.059 29.601 29.700 -0.067 0.000 0.914 262 E HN 0.176 nan 8.360 nan 0.000 0.498 263 M N 1.126 120.700 119.600 -0.044 0.000 2.108 263 M HA -0.165 4.303 4.480 -0.020 0.000 0.261 263 M C 2.257 178.533 176.300 -0.040 0.000 1.066 263 M CA 1.800 57.074 55.300 -0.043 0.000 1.107 263 M CB -0.116 32.454 32.600 -0.051 0.000 1.356 263 M HN 0.116 nan 8.290 nan 0.000 0.406 264 A N 0.756 123.555 122.820 -0.036 0.000 1.849 264 A HA -0.180 4.128 4.320 -0.020 0.000 0.217 264 A C 2.160 179.725 177.584 -0.031 0.000 1.202 264 A CA 2.728 54.747 52.037 -0.030 0.000 0.629 264 A CB -1.497 17.488 19.000 -0.026 0.000 0.834 264 A HN 0.657 nan 8.150 nan 0.000 0.447 265 T N -0.667 113.866 114.554 -0.034 0.000 2.770 265 T HA -0.094 4.244 4.350 -0.020 0.000 0.263 265 T C 1.875 176.551 174.700 -0.041 0.000 1.039 265 T CA 1.532 63.611 62.100 -0.035 0.000 1.142 265 T CB -0.343 68.502 68.868 -0.038 0.000 0.868 265 T HN 0.595 nan 8.240 nan 0.000 0.435 266 E N 1.279 121.449 120.200 -0.051 0.000 2.097 266 E HA -0.160 4.178 4.350 -0.020 0.000 0.196 266 E C 2.032 178.603 176.600 -0.049 0.000 1.000 266 E CA 1.312 57.676 56.400 -0.060 0.000 0.804 266 E CB -0.389 29.269 29.700 -0.070 0.000 0.740 266 E HN 0.210 nan 8.360 nan 0.000 0.454 267 M N 0.218 119.793 119.600 -0.041 0.000 2.296 267 M HA -0.056 4.411 4.480 -0.020 0.000 0.265 267 M C 2.084 178.364 176.300 -0.033 0.000 1.064 267 M CA 1.372 56.649 55.300 -0.038 0.000 1.109 267 M CB -0.708 31.869 32.600 -0.039 0.000 1.396 267 M HN 0.275 nan 8.290 nan 0.000 0.430 268 E N -0.223 119.959 120.200 -0.030 0.000 2.299 268 E HA -0.126 4.212 4.350 -0.020 0.000 0.193 268 E C 2.141 178.728 176.600 -0.022 0.000 0.998 268 E CA 0.242 56.628 56.400 -0.023 0.000 0.851 268 E CB 0.273 29.961 29.700 -0.020 0.000 0.795 268 E HN 0.393 nan 8.360 nan 0.000 0.492 269 R N 0.500 120.983 120.500 -0.028 0.000 2.062 269 R HA -0.079 4.248 4.340 -0.020 0.000 0.229 269 R C 2.373 178.659 176.300 -0.024 0.000 1.128 269 R CA 0.913 56.997 56.100 -0.027 0.000 0.960 269 R CB -0.193 30.084 30.300 -0.038 0.000 0.855 269 R HN 0.173 nan 8.270 nan 0.000 0.432 270 L N 0.379 121.583 121.223 -0.032 0.000 2.079 270 L HA -0.184 4.143 4.340 -0.020 0.000 0.210 270 L C 2.869 179.730 176.870 -0.015 0.000 1.081 270 L CA 1.539 56.363 54.840 -0.028 0.000 0.752 270 L CB -0.528 41.507 42.059 -0.040 0.000 0.896 270 L HN 0.299 nan 8.230 nan 0.000 0.433 271 R N 0.271 120.761 120.500 -0.017 0.000 2.096 271 R HA -0.137 4.191 4.340 -0.020 0.000 0.235 271 R C 2.286 178.585 176.300 -0.001 0.000 1.127 271 R CA 1.374 57.468 56.100 -0.011 0.000 0.968 271 R CB -0.366 29.925 30.300 -0.015 0.000 0.861 271 R HN 0.406 nan 8.270 nan 0.000 0.440 272 G N 0.585 109.384 108.800 -0.002 0.000 2.402 272 G HA2 -0.195 3.752 3.960 -0.020 0.000 0.216 272 G HA3 -0.195 3.752 3.960 -0.020 0.000 0.216 272 G C 1.397 176.304 174.900 0.012 0.000 1.162 272 G CA 0.446 45.549 45.100 0.005 0.000 0.777 272 G HN 0.198 nan 8.290 nan 0.000 0.539 273 L N -0.294 120.935 121.223 0.010 0.000 2.005 273 L HA -0.011 4.317 4.340 -0.020 0.000 0.207 273 L C 2.956 179.841 176.870 0.026 0.000 1.072 273 L CA 1.055 55.906 54.840 0.018 0.000 0.744 273 L CB -0.506 41.564 42.059 0.019 0.000 0.895 273 L HN 0.107 nan 8.230 nan 0.000 0.433 274 R N 1.066 121.581 120.500 0.026 0.000 2.113 274 R HA -0.217 4.111 4.340 -0.020 0.000 0.244 274 R C 1.841 178.181 176.300 0.067 0.000 1.142 274 R CA 2.359 58.481 56.100 0.037 0.000 0.953 274 R CB -0.731 29.581 30.300 0.019 0.000 0.860 274 R HN 0.558 nan 8.270 nan 0.000 0.438 275 N N -0.069 118.666 118.700 0.059 0.000 2.069 275 N HA -0.209 4.519 4.740 -0.020 0.000 0.191 275 N C 2.087 177.654 175.510 0.095 0.000 1.031 275 N CA 1.070 54.176 53.050 0.094 0.000 0.852 275 N CB -0.267 38.254 38.487 0.057 0.000 1.018 275 N HN 0.259 nan 8.380 nan 0.000 0.423 276 R N 1.081 121.610 120.500 0.047 0.000 2.096 276 R HA -0.177 4.151 4.340 -0.020 0.000 0.240 276 R C 2.260 178.566 176.300 0.011 0.000 1.139 276 R CA 1.264 57.377 56.100 0.022 0.000 0.952 276 R CB -0.404 29.904 30.300 0.013 0.000 0.854 276 R HN 0.174 nan 8.270 nan 0.000 0.436 277 L N 0.636 121.871 121.223 0.019 0.000 1.989 277 L HA -0.216 4.112 4.340 -0.020 0.000 0.211 277 L C 2.077 178.956 176.870 0.014 0.000 1.071 277 L CA 2.014 56.840 54.840 -0.022 0.000 0.749 277 L CB -1.080 40.943 42.059 -0.061 0.000 0.890 277 L HN 0.408 nan 8.230 nan 0.000 0.431 278 W N 0.335 121.576 121.300 -0.099 0.000 2.363 278 W HA -0.266 4.382 4.660 -0.020 0.000 0.296 278 W C 2.101 178.580 176.519 -0.066 0.000 1.212 278 W CA 1.419 58.713 57.345 -0.084 0.000 1.260 278 W CB -0.215 29.205 29.460 -0.067 0.000 1.131 278 W HN 0.353 nan 8.180 nan 0.000 0.530 279 N N 0.656 119.290 118.700 -0.109 0.000 2.061 279 N HA -0.160 4.568 4.740 -0.020 0.000 0.193 279 N C 1.897 177.255 175.510 -0.253 0.000 1.030 279 N CA 2.289 55.219 53.050 -0.200 0.000 0.856 279 N CB -1.365 37.081 38.487 -0.068 0.000 1.023 279 N HN 0.268 nan 8.380 nan 0.000 0.424 280 G N 0.302 108.996 108.800 -0.177 0.000 2.679 280 G HA2 0.023 3.970 3.960 -0.020 0.000 0.212 280 G HA3 0.023 3.970 3.960 -0.020 0.000 0.212 280 G C 1.369 176.159 174.900 -0.183 0.000 1.137 280 G CA 0.543 45.553 45.100 -0.150 0.000 0.787 280 G HN 0.526 nan 8.290 nan 0.000 0.534 281 I N -2.587 117.812 120.570 -0.286 0.000 4.526 281 I HA 0.338 4.495 4.170 -0.020 0.000 0.330 281 I C 1.979 177.798 176.117 -0.497 0.000 1.323 281 I CA 0.127 61.269 61.300 -0.264 0.000 1.218 281 I CB 0.282 38.216 38.000 -0.110 0.000 1.233 281 I HN 0.074 nan 8.210 nan 0.000 0.430 282 K N 0.629 120.481 120.400 -0.914 0.000 2.362 282 K HA -0.051 4.257 4.320 -0.020 0.000 0.200 282 K C 0.593 176.874 176.600 -0.532 0.000 1.046 282 K CA 1.646 57.204 56.287 -1.214 0.000 0.952 282 K CB -0.303 31.150 32.500 -1.745 0.000 0.753 282 K HN 0.214 nan 8.250 nan 0.000 0.466 283 D N 1.087 121.276 120.400 -0.351 0.000 2.323 283 D HA 0.119 4.746 4.640 -0.020 0.000 0.209 283 D C 0.419 176.657 176.300 -0.103 0.000 0.973 283 D CA 0.197 54.086 54.000 -0.184 0.000 0.874 283 D CB 0.018 40.735 40.800 -0.140 0.000 0.930 283 D HN 0.230 nan 8.370 nan 0.000 0.521 284 I N 1.574 122.081 120.570 -0.105 0.000 2.752 284 I HA -0.120 4.038 4.170 -0.020 0.000 0.289 284 I C 1.930 178.069 176.117 0.036 0.000 1.197 284 I CA 0.060 61.353 61.300 -0.012 0.000 1.432 284 I CB 0.742 38.759 38.000 0.028 0.000 1.359 284 I HN -0.038 nan 8.210 nan 0.000 0.571 285 E N 5.361 125.631 120.200 0.117 0.000 2.063 285 E HA -0.248 4.090 4.350 -0.020 0.000 0.221 285 E C 0.422 177.140 176.600 0.197 0.000 1.052 285 E CA 1.807 58.331 56.400 0.206 0.000 0.891 285 E CB 0.149 30.094 29.700 0.409 0.000 0.792 285 E HN 0.596 nan 8.360 nan 0.000 0.482 286 E N 0.654 121.012 120.200 0.264 0.000 2.884 286 E HA 0.173 4.510 4.350 -0.020 0.000 0.221 286 E C -1.017 175.759 176.600 0.293 0.000 1.137 286 E CA -0.248 56.323 56.400 0.285 0.000 1.160 286 E CB 1.188 31.116 29.700 0.380 0.000 1.385 286 E HN 0.203 nan 8.360 nan 0.000 0.442 287 V N -0.980 119.006 119.914 0.121 0.000 2.630 287 V HA 0.558 4.665 4.120 -0.020 0.000 0.305 287 V C -0.852 175.314 176.094 0.120 0.000 1.046 287 V CA -0.727 61.609 62.300 0.059 0.000 0.934 287 V CB 0.858 32.597 31.823 -0.141 0.000 1.003 287 V HN 0.156 nan 8.190 nan 0.000 0.451 288 Y N 3.201 123.455 120.300 -0.075 0.000 2.361 288 Y HA 0.564 5.101 4.550 -0.020 0.000 0.337 288 Y C -0.091 175.787 175.900 -0.036 0.000 0.965 288 Y CA -1.111 56.989 58.100 -0.001 0.000 1.091 288 Y CB 1.951 40.383 38.460 -0.046 0.000 1.182 288 Y HN 0.748 nan 8.280 nan 0.000 0.450 289 L N 5.040 126.268 121.223 0.008 0.000 2.319 289 L HA 0.378 4.705 4.340 -0.020 0.000 0.280 289 L C -0.809 175.967 176.870 -0.156 0.000 1.099 289 L CA -0.274 54.383 54.840 -0.304 0.000 0.828 289 L CB 0.399 41.964 42.059 -0.822 0.000 1.150 289 L HN 0.690 nan 8.230 nan 0.000 0.442 290 N N 4.763 123.386 118.700 -0.128 0.000 2.457 290 N HA 0.578 5.306 4.740 -0.020 0.000 0.250 290 N C 0.256 175.701 175.510 -0.108 0.000 0.982 290 N CA 0.238 53.238 53.050 -0.084 0.000 0.941 290 N CB 1.726 40.182 38.487 -0.052 0.000 1.120 290 N HN 0.951 nan 8.380 nan 0.000 0.505 291 G N 1.385 110.125 108.800 -0.101 0.000 2.250 291 G HA2 -0.129 3.818 3.960 -0.020 0.000 0.196 291 G HA3 -0.129 3.818 3.960 -0.020 0.000 0.196 291 G C -1.835 172.997 174.900 -0.112 0.000 1.308 291 G CA -0.660 44.383 45.100 -0.094 0.000 1.207 291 G HN 0.459 nan 8.290 nan 0.000 0.505 292 D N 0.290 120.619 120.400 -0.119 0.000 2.386 292 D HA 0.397 5.025 4.640 -0.020 0.000 0.247 292 D C 1.368 177.562 176.300 -0.175 0.000 1.336 292 D CA -0.544 53.377 54.000 -0.132 0.000 0.976 292 D CB 1.780 42.544 40.800 -0.059 0.000 1.257 292 D HN 0.338 nan 8.370 nan 0.000 0.570 293 L N 4.014 125.087 121.223 -0.250 0.000 1.997 293 L HA -0.214 4.114 4.340 -0.020 0.000 0.216 293 L C 2.022 178.777 176.870 -0.192 0.000 1.074 293 L CA 2.029 56.715 54.840 -0.256 0.000 0.763 293 L CB -0.131 41.745 42.059 -0.305 0.000 0.890 293 L HN 0.437 nan 8.230 nan 0.000 0.434 294 E N -0.444 119.610 120.200 -0.244 0.000 2.000 294 E HA -0.164 4.174 4.350 -0.020 0.000 0.199 294 E C 0.926 177.365 176.600 -0.268 0.000 1.011 294 E CA 1.435 57.631 56.400 -0.341 0.000 0.836 294 E CB -0.568 28.756 29.700 -0.626 0.000 0.778 294 E HN 0.589 nan 8.360 nan 0.000 0.462 295 H N -0.273 118.768 119.070 -0.050 0.000 2.652 295 H HA 0.557 5.101 4.556 -0.020 0.000 0.233 295 H C 0.265 175.561 175.328 -0.053 0.000 1.762 295 H CA 0.079 56.102 56.048 -0.042 0.000 1.285 295 H CB -0.182 29.564 29.762 -0.027 0.000 1.668 295 H HN 0.082 nan 8.280 nan 0.000 0.550 296 G N -0.274 108.536 108.800 0.018 0.000 2.704 296 G HA2 0.510 4.458 3.960 -0.020 0.000 0.293 296 G HA3 0.510 4.458 3.960 -0.020 0.000 0.293 296 G C -0.733 174.142 174.900 -0.042 0.000 1.421 296 G CA -0.526 44.559 45.100 -0.025 0.000 0.870 296 G HN 0.530 nan 8.290 nan 0.000 0.492 297 A N 1.558 124.344 122.820 -0.057 0.000 2.565 297 A HA 0.462 4.770 4.320 -0.020 0.000 0.237 297 A C -0.619 176.934 177.584 -0.051 0.000 1.053 297 A CA -0.249 51.748 52.037 -0.067 0.000 0.755 297 A CB 0.264 19.220 19.000 -0.074 0.000 0.980 297 A HN 0.452 nan 8.150 nan 0.000 0.506 298 P HA -0.104 nan 4.420 nan 0.000 0.229 298 P C 0.584 177.868 177.300 -0.026 0.000 1.160 298 P CA 1.154 64.233 63.100 -0.035 0.000 0.777 298 P CB 0.076 31.755 31.700 -0.035 0.000 0.814 299 N N -0.381 118.302 118.700 -0.028 0.000 2.220 299 N HA 0.062 4.790 4.740 -0.020 0.000 0.195 299 N C 0.259 175.780 175.510 0.017 0.000 1.123 299 N CA -0.070 52.971 53.050 -0.014 0.000 0.874 299 N CB 0.253 38.720 38.487 -0.034 0.000 0.995 299 N HN 0.169 nan 8.380 nan 0.000 0.498 300 I N 1.275 121.850 120.570 0.008 0.000 2.433 300 I HA 0.361 4.519 4.170 -0.020 0.000 0.292 300 I C -1.266 174.870 176.117 0.032 0.000 1.001 300 I CA -1.072 60.246 61.300 0.029 0.000 1.119 300 I CB 2.231 40.233 38.000 0.003 0.000 1.289 300 I HN -0.093 nan 8.210 nan 0.000 0.438 301 L N 7.454 128.734 121.223 0.095 0.000 2.491 301 L HA 0.480 4.808 4.340 -0.020 0.000 0.267 301 L C -1.164 175.822 176.870 0.193 0.000 0.971 301 L CA -0.127 54.774 54.840 0.101 0.000 0.857 301 L CB 1.417 43.550 42.059 0.124 0.000 1.226 301 L HN 0.516 nan 8.230 nan 0.000 0.408 302 N N 4.719 123.469 118.700 0.083 0.000 2.443 302 N HA 0.626 5.354 4.740 -0.020 0.000 0.269 302 N C -1.382 174.168 175.510 0.066 0.000 0.985 302 N CA -0.208 52.896 53.050 0.089 0.000 0.921 302 N CB 1.969 40.462 38.487 0.011 0.000 1.195 302 N HN 0.451 nan 8.380 nan 0.000 0.492 303 V N 0.573 120.578 119.914 0.152 0.000 2.769 303 V HA 0.718 4.826 4.120 -0.020 0.000 0.312 303 V C -0.078 176.006 176.094 -0.016 0.000 1.061 303 V CA -0.804 61.522 62.300 0.042 0.000 0.931 303 V CB 1.585 33.431 31.823 0.038 0.000 1.010 303 V HN 0.520 nan 8.190 nan 0.000 0.433 304 S N 3.148 118.786 115.700 -0.103 0.000 2.478 304 S HA 0.805 5.262 4.470 -0.020 0.000 0.312 304 S C -0.983 173.535 174.600 -0.137 0.000 1.094 304 S CA -0.223 57.956 58.200 -0.035 0.000 1.081 304 S CB 0.884 64.053 63.200 -0.053 0.000 1.007 304 S HN 0.567 nan 8.310 nan 0.000 0.475 305 F N 2.311 122.299 119.950 0.063 0.000 2.415 305 F HA 0.450 4.965 4.527 -0.021 0.000 0.348 305 F C 0.685 176.463 175.800 -0.036 0.000 1.119 305 F CA -1.118 56.918 58.000 0.061 0.000 1.069 305 F CB 0.739 39.771 39.000 0.053 0.000 1.124 305 F HN 0.378 nan 8.300 nan 0.000 0.472 306 N N 1.583 120.330 118.700 0.079 0.000 2.524 306 N HA 0.211 4.939 4.740 -0.020 0.000 0.283 306 N C -0.380 175.109 175.510 -0.035 0.000 1.142 306 N CA -0.126 52.812 53.050 -0.188 0.000 0.984 306 N CB 0.248 38.469 38.487 -0.444 0.000 1.155 306 N HN 0.554 nan 8.380 nan 0.000 0.467 307 Y N -1.896 118.440 120.300 0.059 0.000 4.929 307 Y HA -0.246 4.292 4.550 -0.020 0.000 0.252 307 Y C -0.140 175.795 175.900 0.059 0.000 0.950 307 Y CA 0.642 58.803 58.100 0.103 0.000 1.935 307 Y CB -2.351 36.268 38.460 0.265 0.000 1.440 307 Y HN 0.317 nan 8.280 nan 0.000 0.567 308 V N -2.463 117.524 119.914 0.122 0.000 2.735 308 V HA 0.741 4.848 4.120 -0.020 0.000 0.310 308 V C 0.157 176.268 176.094 0.029 0.000 1.061 308 V CA -1.411 60.920 62.300 0.052 0.000 0.913 308 V CB 2.418 34.235 31.823 -0.009 0.000 1.005 308 V HN 0.088 nan 8.190 nan 0.000 0.428 309 E N 2.463 122.667 120.200 0.006 0.000 2.354 309 E HA 0.308 4.646 4.350 -0.020 0.000 0.269 309 E C 1.317 177.902 176.600 -0.025 0.000 1.036 309 E CA 0.775 57.164 56.400 -0.018 0.000 0.876 309 E CB 1.752 31.429 29.700 -0.038 0.000 1.009 309 E HN 0.994 nan 8.360 nan 0.000 0.416 310 G N 4.093 112.882 108.800 -0.019 0.000 2.529 310 G HA2 -0.347 3.601 3.960 -0.020 0.000 0.219 310 G HA3 -0.347 3.601 3.960 -0.020 0.000 0.219 310 G C 1.274 176.166 174.900 -0.013 0.000 1.177 310 G CA 1.170 46.281 45.100 0.018 0.000 0.773 310 G HN 0.719 nan 8.290 nan 0.000 0.573 311 E N 0.638 120.817 120.200 -0.035 0.000 2.072 311 E HA -0.141 4.197 4.350 -0.020 0.000 0.191 311 E C 2.781 179.358 176.600 -0.037 0.000 0.985 311 E CA 1.392 57.773 56.400 -0.031 0.000 0.801 311 E CB -0.138 29.539 29.700 -0.039 0.000 0.750 311 E HN 0.544 nan 8.360 nan 0.000 0.452 312 S N 0.638 116.312 115.700 -0.043 0.000 2.399 312 S HA -0.175 4.283 4.470 -0.020 0.000 0.231 312 S C 2.073 176.637 174.600 -0.059 0.000 1.022 312 S CA 0.755 58.929 58.200 -0.044 0.000 0.983 312 S CB -0.447 62.729 63.200 -0.040 0.000 0.803 312 S HN 0.325 nan 8.310 nan 0.000 0.480 313 L N 0.615 121.795 121.223 -0.072 0.000 1.988 313 L HA -0.042 4.286 4.340 -0.020 0.000 0.207 313 L C 2.571 179.384 176.870 -0.095 0.000 1.071 313 L CA 1.325 56.097 54.840 -0.113 0.000 0.744 313 L CB -0.403 41.572 42.059 -0.141 0.000 0.893 313 L HN 0.270 nan 8.230 nan 0.000 0.433 314 I N -0.047 120.481 120.570 -0.070 0.000 2.145 314 I HA -0.390 3.768 4.170 -0.020 0.000 0.244 314 I C 2.629 178.720 176.117 -0.042 0.000 1.075 314 I CA 1.928 63.193 61.300 -0.057 0.000 1.332 314 I CB -0.813 37.163 38.000 -0.040 0.000 1.033 314 I HN 0.410 nan 8.210 nan 0.000 0.410 315 M N 0.031 119.609 119.600 -0.037 0.000 2.117 315 M HA -0.175 4.292 4.480 -0.020 0.000 0.262 315 M C 2.431 178.716 176.300 -0.025 0.000 1.065 315 M CA 1.983 57.268 55.300 -0.026 0.000 1.114 315 M CB -0.542 32.043 32.600 -0.024 0.000 1.361 315 M HN 0.235 nan 8.290 nan 0.000 0.408 316 A N 0.447 123.244 122.820 -0.039 0.000 1.972 316 A HA -0.056 4.252 4.320 -0.020 0.000 0.219 316 A C 1.699 179.270 177.584 -0.022 0.000 1.169 316 A CA 1.090 53.104 52.037 -0.039 0.000 0.635 316 A CB -0.765 18.194 19.000 -0.067 0.000 0.810 316 A HN 0.498 nan 8.150 nan 0.000 0.446 317 L N -0.104 121.105 121.223 -0.023 0.000 2.888 317 L HA 0.117 4.445 4.340 -0.020 0.000 0.237 317 L C 1.699 178.583 176.870 0.023 0.000 1.288 317 L CA -0.072 54.774 54.840 0.010 0.000 1.110 317 L CB -0.256 41.801 42.059 -0.002 0.000 1.441 317 L HN 0.440 nan 8.230 nan 0.000 0.474 318 K N 0.634 121.047 120.400 0.021 0.000 2.160 318 K HA -0.222 4.086 4.320 -0.020 0.000 0.206 318 K C 0.960 177.584 176.600 0.040 0.000 1.047 318 K CA 1.729 58.030 56.287 0.023 0.000 0.930 318 K CB 0.206 32.719 32.500 0.021 0.000 0.720 318 K HN 0.373 nan 8.250 nan 0.000 0.450 319 D N 0.494 120.937 120.400 0.072 0.000 2.348 319 D HA 0.005 4.633 4.640 -0.020 0.000 0.216 319 D C 0.415 176.763 176.300 0.079 0.000 0.970 319 D CA 0.677 54.730 54.000 0.089 0.000 0.889 319 D CB 0.107 41.017 40.800 0.183 0.000 0.912 319 D HN 0.243 nan 8.370 nan 0.000 0.524 320 L N -0.077 121.194 121.223 0.080 0.000 2.334 320 L HA 0.605 4.933 4.340 -0.020 0.000 0.273 320 L C 0.033 176.917 176.870 0.024 0.000 1.013 320 L CA -1.171 53.714 54.840 0.075 0.000 0.816 320 L CB 1.985 44.117 42.059 0.122 0.000 1.278 320 L HN -0.293 nan 8.230 nan 0.000 0.431 321 A N 2.786 125.607 122.820 0.001 0.000 2.838 321 A HA 0.613 4.921 4.320 -0.020 0.000 0.337 321 A C -0.151 177.343 177.584 -0.151 0.000 1.383 321 A CA -0.467 51.544 52.037 -0.043 0.000 0.985 321 A CB 0.010 19.029 19.000 0.033 0.000 1.157 321 A HN 0.520 nan 8.150 nan 0.000 0.497 322 V N -0.895 118.936 119.914 -0.138 0.000 3.285 322 V HA 0.929 5.037 4.120 -0.020 0.000 0.302 322 V C 0.221 176.217 176.094 -0.163 0.000 1.247 322 V CA -0.526 61.653 62.300 -0.203 0.000 1.035 322 V CB 1.301 32.931 31.823 -0.322 0.000 1.223 322 V HN 0.562 nan 8.190 nan 0.000 0.475 323 S N -0.950 114.645 115.700 -0.176 0.000 2.632 323 S HA 0.816 5.274 4.470 -0.020 0.000 0.289 323 S C -0.632 173.896 174.600 -0.119 0.000 1.115 323 S CA 0.134 58.265 58.200 -0.114 0.000 0.889 323 S CB 1.753 64.905 63.200 -0.081 0.000 1.116 323 S HN 1.544 nan 8.310 nan 0.000 0.486 324 S N 0.359 116.016 115.700 -0.072 0.000 2.651 324 S HA 0.659 5.117 4.470 -0.020 0.000 0.279 324 S C 0.031 174.608 174.600 -0.039 0.000 1.148 324 S CA -0.123 58.045 58.200 -0.054 0.000 0.837 324 S CB 1.172 64.353 63.200 -0.033 0.000 1.138 324 S HN 1.052 nan 8.310 nan 0.000 0.478 325 G N 1.493 110.275 108.800 -0.030 0.000 3.401 325 G HA2 0.470 4.418 3.960 -0.020 0.000 0.251 325 G HA3 0.470 4.418 3.960 -0.020 0.000 0.251 325 G C -0.370 174.500 174.900 -0.050 0.000 0.960 325 G CA -0.127 44.936 45.100 -0.062 0.000 1.900 325 G HN 0.541 nan 8.290 nan 0.000 0.645 326 S N -1.163 114.536 115.700 -0.001 0.000 2.595 326 S HA 0.918 5.375 4.470 -0.020 0.000 0.281 326 S C -0.227 174.390 174.600 0.028 0.000 1.117 326 S CA -0.053 58.178 58.200 0.052 0.000 0.873 326 S CB 2.319 65.595 63.200 0.126 0.000 1.108 326 S HN 1.023 nan 8.310 nan 0.000 0.477 334 E N -0.116 120.111 120.200 0.045 0.000 2.307 334 E HA 0.646 4.983 4.350 -0.020 0.000 0.280 334 E C -3.300 173.247 176.600 -0.088 0.000 0.900 334 E CA -1.595 54.801 56.400 -0.006 0.000 0.790 334 E CB 2.376 32.079 29.700 0.005 0.000 1.261 334 E HN 0.191 nan 8.360 nan 0.000 0.405 335 P HA -0.017 nan 4.420 nan 0.000 0.272 335 P C -0.056 177.145 177.300 -0.165 0.000 1.254 335 P CA -0.402 62.457 63.100 -0.402 0.000 0.795 335 P CB 0.522 31.905 31.700 -0.528 0.000 1.022 336 S N 0.535 116.132 115.700 -0.171 0.000 2.515 336 S HA -0.006 4.452 4.470 -0.020 0.000 0.285 336 S C 1.051 175.560 174.600 -0.151 0.000 1.265 336 S CA -0.247 57.852 58.200 -0.168 0.000 1.079 336 S CB -0.659 62.419 63.200 -0.203 0.000 0.877 336 S HN 0.446 nan 8.310 nan 0.000 0.493 337 Y N 4.010 124.264 120.300 -0.075 0.000 2.352 337 Y HA 0.057 4.596 4.550 -0.019 0.000 0.292 337 Y C 1.666 177.538 175.900 -0.046 0.000 1.136 337 Y CA 0.834 58.894 58.100 -0.066 0.000 1.227 337 Y CB -0.965 37.454 38.460 -0.069 0.000 0.991 337 Y HN 0.420 nan 8.280 nan 0.000 0.545 338 V N 1.621 121.178 119.914 -0.594 0.000 2.237 338 V HA -0.313 3.795 4.120 -0.020 0.000 0.245 338 V C 2.475 178.477 176.094 -0.155 0.000 1.046 338 V CA 2.180 64.274 62.300 -0.343 0.000 1.007 338 V CB -0.829 30.753 31.823 -0.401 0.000 0.638 338 V HN 0.494 nan 8.190 nan 0.000 0.445 339 L N -0.781 120.345 121.223 -0.162 0.000 2.265 339 L HA -0.119 4.209 4.340 -0.020 0.000 0.215 339 L C 2.600 179.428 176.870 -0.070 0.000 1.117 339 L CA 1.323 56.102 54.840 -0.101 0.000 0.782 339 L CB -0.457 41.539 42.059 -0.104 0.000 0.914 339 L HN 0.218 nan 8.230 nan 0.000 0.441 340 R N -0.619 119.845 120.500 -0.060 0.000 2.210 340 R HA 0.101 4.429 4.340 -0.020 0.000 0.203 340 R C 2.255 178.552 176.300 -0.005 0.000 1.010 340 R CA 0.735 56.817 56.100 -0.030 0.000 1.008 340 R CB -0.016 30.271 30.300 -0.022 0.000 0.923 340 R HN 0.268 nan 8.270 nan 0.000 0.469 341 A N 0.442 123.267 122.820 0.008 0.000 2.119 341 A HA 0.020 4.328 4.320 -0.020 0.000 0.216 341 A C 1.799 179.392 177.584 0.015 0.000 1.152 341 A CA 0.617 52.671 52.037 0.029 0.000 0.708 341 A CB -0.142 18.895 19.000 0.063 0.000 0.805 341 A HN 0.179 nan 8.150 nan 0.000 0.460 342 L N -1.490 119.731 121.223 -0.005 0.000 2.313 342 L HA 0.127 4.455 4.340 -0.020 0.000 0.214 342 L C 1.550 178.419 176.870 -0.002 0.000 1.119 342 L CA 0.841 55.678 54.840 -0.005 0.000 0.809 342 L CB -0.245 41.802 42.059 -0.020 0.000 0.933 342 L HN 0.587 nan 8.230 nan 0.000 0.449 343 G N 0.376 109.172 108.800 -0.007 0.000 2.173 343 G HA2 -0.157 3.790 3.960 -0.020 0.000 0.174 343 G HA3 -0.157 3.790 3.960 -0.020 0.000 0.174 343 G C -0.263 174.625 174.900 -0.021 0.000 1.025 343 G CA -0.623 44.473 45.100 -0.006 0.000 0.706 343 G HN 0.015 nan 8.290 nan 0.000 0.499 344 L N 1.187 122.388 121.223 -0.038 0.000 2.309 344 L HA 0.423 4.751 4.340 -0.020 0.000 0.282 344 L C 0.863 177.698 176.870 -0.059 0.000 1.036 344 L CA -0.678 54.122 54.840 -0.066 0.000 0.806 344 L CB 1.013 43.022 42.059 -0.083 0.000 1.220 344 L HN 0.613 nan 8.230 nan 0.000 0.429 345 N N 0.666 119.327 118.700 -0.067 0.000 2.444 345 N HA 0.015 4.743 4.740 -0.020 0.000 0.255 345 N C 0.518 176.006 175.510 -0.036 0.000 1.255 345 N CA -0.412 52.612 53.050 -0.044 0.000 0.933 345 N CB 0.752 39.215 38.487 -0.040 0.000 1.143 345 N HN 0.455 nan 8.380 nan 0.000 0.453 346 D N 0.055 120.451 120.400 -0.007 0.000 2.172 346 D HA -0.195 4.433 4.640 -0.020 0.000 0.196 346 D C 1.066 177.421 176.300 0.091 0.000 0.999 346 D CA 1.393 55.404 54.000 0.018 0.000 0.856 346 D CB 0.052 40.891 40.800 0.066 0.000 0.934 346 D HN 0.636 nan 8.370 nan 0.000 0.453 347 E N 0.889 121.132 120.200 0.072 0.000 2.028 347 E HA -0.068 4.269 4.350 -0.020 0.000 0.191 347 E C 2.603 179.222 176.600 0.031 0.000 0.988 347 E CA 0.156 56.601 56.400 0.075 0.000 0.799 347 E CB -0.582 29.125 29.700 0.012 0.000 0.755 347 E HN 0.342 nan 8.360 nan 0.000 0.447 348 L N 0.648 121.837 121.223 -0.058 0.000 2.083 348 L HA -0.174 4.154 4.340 -0.020 0.000 0.209 348 L C 2.428 179.265 176.870 -0.055 0.000 1.083 348 L CA 1.110 55.884 54.840 -0.111 0.000 0.752 348 L CB -0.354 41.570 42.059 -0.225 0.000 0.899 348 L HN 0.083 nan 8.230 nan 0.000 0.433 349 A N -1.351 121.438 122.820 -0.050 0.000 1.898 349 A HA -0.230 4.078 4.320 -0.020 0.000 0.216 349 A C 2.134 179.689 177.584 -0.048 0.000 1.181 349 A CA 1.197 53.192 52.037 -0.070 0.000 0.620 349 A CB -0.716 18.217 19.000 -0.112 0.000 0.819 349 A HN 0.390 nan 8.150 nan 0.000 0.442 350 H N 1.061 120.115 119.070 -0.026 0.000 2.319 350 H HA -0.092 4.452 4.556 -0.020 0.000 0.299 350 H C 1.474 176.799 175.328 -0.005 0.000 1.092 350 H CA 1.825 57.863 56.048 -0.016 0.000 1.302 350 H CB -0.331 29.423 29.762 -0.013 0.000 1.373 350 H HN 0.558 nan 8.280 nan 0.000 0.497 351 S N 0.979 116.767 115.700 0.147 0.000 3.324 351 S HA 0.256 4.714 4.470 -0.020 0.000 0.229 351 S C 0.046 174.750 174.600 0.173 0.000 1.417 351 S CA -0.546 57.727 58.200 0.122 0.000 1.211 351 S CB -0.023 63.240 63.200 0.105 0.000 1.157 351 S HN 0.056 nan 8.310 nan 0.000 0.491 352 S N 1.896 117.669 115.700 0.121 0.000 2.503 352 S HA 0.646 5.103 4.470 -0.020 0.000 0.301 352 S C -0.492 174.159 174.600 0.084 0.000 1.087 352 S CA -0.823 57.457 58.200 0.134 0.000 1.042 352 S CB 0.929 64.154 63.200 0.043 0.000 1.043 352 S HN 0.409 nan 8.310 nan 0.000 0.489 353 I N 2.541 123.185 120.570 0.124 0.000 2.433 353 I HA 0.423 4.581 4.170 -0.020 0.000 0.292 353 I C 0.214 176.209 176.117 -0.205 0.000 1.001 353 I CA -0.597 60.627 61.300 -0.126 0.000 1.119 353 I CB 1.530 39.356 38.000 -0.290 0.000 1.289 353 I HN 0.572 nan 8.210 nan 0.000 0.438 354 R N 6.674 127.013 120.500 -0.267 0.000 2.369 354 R HA 0.350 4.678 4.340 -0.020 0.000 0.310 354 R C -1.439 174.737 176.300 -0.208 0.000 1.141 354 R CA -0.489 55.520 56.100 -0.152 0.000 1.116 354 R CB 0.103 30.352 30.300 -0.085 0.000 1.135 354 R HN 0.262 nan 8.270 nan 0.000 0.529 355 F N 2.125 122.106 119.950 0.052 0.000 2.445 355 F HA 0.133 4.647 4.527 -0.020 0.000 0.359 355 F C 0.838 176.664 175.800 0.043 0.000 1.101 355 F CA -0.068 57.963 58.000 0.052 0.000 1.177 355 F CB 1.285 40.337 39.000 0.088 0.000 1.110 355 F HN 0.325 nan 8.300 nan 0.000 0.522 356 S N 4.876 120.687 115.700 0.185 0.000 2.596 356 S HA 0.753 5.211 4.470 -0.020 0.000 0.318 356 S C -0.711 174.048 174.600 0.264 0.000 1.097 356 S CA -0.974 57.325 58.200 0.165 0.000 1.080 356 S CB 0.655 63.919 63.200 0.107 0.000 0.991 356 S HN 0.510 nan 8.310 nan 0.000 0.471 357 L N 2.663 123.981 121.223 0.158 0.000 2.454 357 L HA 0.920 5.247 4.340 -0.020 0.000 0.256 357 L C 0.946 177.624 176.870 -0.320 0.000 1.136 357 L CA -0.584 54.295 54.840 0.064 0.000 0.804 357 L CB 0.697 42.772 42.059 0.027 0.000 1.181 357 L HN 0.942 nan 8.230 nan 0.000 0.469 358 G N -0.749 107.633 108.800 -0.697 0.000 2.606 358 G HA2 0.279 4.226 3.960 -0.020 0.000 0.300 358 G HA3 0.279 4.226 3.960 -0.020 0.000 0.300 358 G C -0.075 174.558 174.900 -0.445 0.000 1.360 358 G CA -0.640 43.850 45.100 -1.017 0.000 0.783 358 G HN 0.534 nan 8.290 nan 0.000 0.484 359 R N -1.157 119.209 120.500 -0.224 0.000 2.190 359 R HA -0.184 4.143 4.340 -0.020 0.000 0.255 359 R C 1.806 177.927 176.300 -0.299 0.000 1.143 359 R CA 2.484 58.389 56.100 -0.324 0.000 0.965 359 R CB -0.380 29.523 30.300 -0.661 0.000 0.889 359 R HN 0.419 nan 8.270 nan 0.000 0.448 360 F N -0.318 119.662 119.950 0.050 0.000 2.765 360 F HA 0.127 4.642 4.527 -0.021 0.000 0.302 360 F C 0.723 176.602 175.800 0.132 0.000 1.111 360 F CA 0.031 58.104 58.000 0.122 0.000 1.359 360 F CB 0.268 39.398 39.000 0.216 0.000 1.097 360 F HN -0.136 nan 8.300 nan 0.000 0.577 361 T N 0.976 115.672 114.554 0.237 0.000 2.930 361 T HA 0.297 4.635 4.350 -0.020 0.000 0.306 361 T C 0.511 175.279 174.700 0.113 0.000 1.045 361 T CA 0.105 62.322 62.100 0.194 0.000 1.134 361 T CB 0.715 69.662 68.868 0.132 0.000 0.961 361 T HN 0.210 nan 8.240 nan 0.000 0.545 362 T N -0.577 114.045 114.554 0.113 0.000 2.906 362 T HA 0.418 4.756 4.350 -0.020 0.000 0.295 362 T C 0.985 175.725 174.700 0.067 0.000 1.075 362 T CA -1.101 61.045 62.100 0.076 0.000 1.005 362 T CB 1.803 70.718 68.868 0.078 0.000 1.136 362 T HN 0.532 nan 8.240 nan 0.000 0.498 363 E N 0.625 120.854 120.200 0.048 0.000 2.085 363 E HA -0.236 4.102 4.350 -0.020 0.000 0.194 363 E C 1.749 178.383 176.600 0.057 0.000 0.994 363 E CA 1.378 57.804 56.400 0.043 0.000 0.801 363 E CB -0.049 29.669 29.700 0.030 0.000 0.743 363 E HN 0.881 nan 8.360 nan 0.000 0.453 364 E N 1.221 121.458 120.200 0.061 0.000 2.070 364 E HA -0.271 4.067 4.350 -0.020 0.000 0.197 364 E C 1.896 178.558 176.600 0.103 0.000 1.004 364 E CA 1.533 57.977 56.400 0.074 0.000 0.805 364 E CB 0.076 29.814 29.700 0.063 0.000 0.744 364 E HN 0.305 nan 8.360 nan 0.000 0.451 365 E N -0.082 120.177 120.200 0.098 0.000 2.072 365 E HA -0.156 4.182 4.350 -0.020 0.000 0.190 365 E C 2.172 178.859 176.600 0.145 0.000 0.982 365 E CA 0.722 57.193 56.400 0.118 0.000 0.803 365 E CB 0.013 29.776 29.700 0.106 0.000 0.755 365 E HN 0.315 nan 8.360 nan 0.000 0.453 366 I N 2.091 122.723 120.570 0.103 0.000 2.264 366 I HA -0.257 3.901 4.170 -0.020 0.000 0.248 366 I C 1.695 177.849 176.117 0.062 0.000 1.111 366 I CA 1.448 62.790 61.300 0.070 0.000 1.382 366 I CB -1.018 37.007 38.000 0.042 0.000 1.060 366 I HN 0.093 nan 8.210 nan 0.000 0.418 367 D N -0.265 120.180 120.400 0.075 0.000 2.097 367 D HA -0.229 4.399 4.640 -0.020 0.000 0.197 367 D C 2.142 178.490 176.300 0.079 0.000 0.984 367 D CA 1.144 55.179 54.000 0.058 0.000 0.826 367 D CB -0.471 40.363 40.800 0.056 0.000 0.973 367 D HN 0.367 nan 8.370 nan 0.000 0.460 368 Y N 1.642 121.952 120.300 0.016 0.000 2.165 368 Y HA -0.261 4.276 4.550 -0.020 0.000 0.286 368 Y C 2.382 178.296 175.900 0.022 0.000 1.155 368 Y CA 1.994 60.107 58.100 0.022 0.000 1.164 368 Y CB -0.281 38.200 38.460 0.035 0.000 0.978 368 Y HN -0.094 nan 8.280 nan 0.000 0.513 369 T N 1.014 115.716 114.554 0.245 0.000 2.708 369 T HA -0.199 4.139 4.350 -0.020 0.000 0.266 369 T C 1.935 176.649 174.700 0.022 0.000 1.037 369 T CA 1.872 64.068 62.100 0.161 0.000 1.146 369 T CB -0.476 68.471 68.868 0.132 0.000 0.865 369 T HN 0.335 nan 8.240 nan 0.000 0.435 370 I N 0.893 121.452 120.570 -0.019 0.000 2.151 370 I HA -0.242 3.916 4.170 -0.020 0.000 0.243 370 I C 2.764 178.844 176.117 -0.061 0.000 1.080 370 I CA 1.640 62.907 61.300 -0.054 0.000 1.339 370 I CB -0.315 37.652 38.000 -0.054 0.000 1.039 370 I HN 0.347 nan 8.210 nan 0.000 0.409 371 E N 0.722 120.868 120.200 -0.091 0.000 2.072 371 E HA -0.251 4.086 4.350 -0.020 0.000 0.191 371 E C 2.210 178.726 176.600 -0.141 0.000 0.985 371 E CA 0.932 57.257 56.400 -0.125 0.000 0.801 371 E CB -0.013 29.585 29.700 -0.170 0.000 0.750 371 E HN 0.282 nan 8.360 nan 0.000 0.452 372 L N 0.592 121.707 121.223 -0.180 0.000 2.042 372 L HA -0.175 4.153 4.340 -0.020 0.000 0.210 372 L C 2.164 178.998 176.870 -0.060 0.000 1.076 372 L CA 1.479 56.237 54.840 -0.137 0.000 0.749 372 L CB -0.480 41.535 42.059 -0.073 0.000 0.893 372 L HN 0.049 nan 8.230 nan 0.000 0.432 373 V N -0.324 119.577 119.914 -0.021 0.000 2.358 373 V HA -0.225 3.883 4.120 -0.020 0.000 0.246 373 V C 2.714 178.788 176.094 -0.034 0.000 1.047 373 V CA 1.846 64.141 62.300 -0.009 0.000 1.035 373 V CB -0.665 31.211 31.823 0.089 0.000 0.658 373 V HN 0.437 nan 8.190 nan 0.000 0.452 374 R N 0.160 120.642 120.500 -0.029 0.000 2.083 374 R HA -0.201 4.127 4.340 -0.020 0.000 0.237 374 R C 2.472 178.736 176.300 -0.059 0.000 1.137 374 R CA 1.818 57.897 56.100 -0.035 0.000 0.951 374 R CB -0.408 29.865 30.300 -0.044 0.000 0.851 374 R HN 0.478 nan 8.270 nan 0.000 0.434 375 K N 0.624 120.981 120.400 -0.072 0.000 1.991 375 K HA -0.153 4.155 4.320 -0.020 0.000 0.212 375 K C 2.066 178.617 176.600 -0.082 0.000 1.049 375 K CA 2.150 58.392 56.287 -0.076 0.000 0.932 375 K CB -0.075 32.374 32.500 -0.085 0.000 0.717 375 K HN 0.036 nan 8.250 nan 0.000 0.441 376 S N 1.305 116.951 115.700 -0.091 0.000 2.359 376 S HA -0.137 4.321 4.470 -0.020 0.000 0.224 376 S C 2.020 176.539 174.600 -0.135 0.000 1.035 376 S CA 1.326 59.463 58.200 -0.106 0.000 1.018 376 S CB -0.255 62.875 63.200 -0.117 0.000 0.876 376 S HN 0.267 nan 8.310 nan 0.000 0.448 377 I N 1.877 122.354 120.570 -0.155 0.000 2.179 377 I HA -0.114 4.044 4.170 -0.020 0.000 0.242 377 I C 2.701 178.699 176.117 -0.199 0.000 1.088 377 I CA 1.523 62.719 61.300 -0.174 0.000 1.357 377 I CB -2.044 35.891 38.000 -0.110 0.000 1.051 377 I HN 0.378 nan 8.210 nan 0.000 0.409 378 G N 0.215 108.917 108.800 -0.163 0.000 2.448 378 G HA2 -0.245 3.703 3.960 -0.020 0.000 0.219 378 G HA3 -0.245 3.703 3.960 -0.020 0.000 0.219 378 G C 1.921 176.728 174.900 -0.155 0.000 1.127 378 G CA 0.332 45.326 45.100 -0.178 0.000 0.766 378 G HN 0.273 nan 8.290 nan 0.000 0.552 379 R N -0.009 120.419 120.500 -0.118 0.000 2.062 379 R HA 0.167 4.494 4.340 -0.020 0.000 0.226 379 R C 2.460 178.706 176.300 -0.090 0.000 1.125 379 R CA 0.582 56.631 56.100 -0.085 0.000 0.966 379 R CB -0.382 29.877 30.300 -0.067 0.000 0.861 379 R HN 0.383 nan 8.270 nan 0.000 0.433 380 L N 0.261 121.418 121.223 -0.110 0.000 2.201 380 L HA -0.071 4.257 4.340 -0.020 0.000 0.212 380 L C 2.572 179.377 176.870 -0.109 0.000 1.105 380 L CA 1.091 55.875 54.840 -0.094 0.000 0.775 380 L CB -0.248 41.752 42.059 -0.098 0.000 0.913 380 L HN 0.159 nan 8.230 nan 0.000 0.440 381 R N -0.405 119.964 120.500 -0.219 0.000 2.193 381 R HA -0.094 4.234 4.340 -0.020 0.000 0.213 381 R C 1.602 177.802 176.300 -0.167 0.000 1.055 381 R CA 0.696 56.577 56.100 -0.364 0.000 0.995 381 R CB -0.077 29.627 30.300 -0.993 0.000 0.893 381 R HN 0.304 nan 8.270 nan 0.000 0.459 382 D N 0.622 120.967 120.400 -0.092 0.000 2.219 382 D HA -0.084 4.544 4.640 -0.020 0.000 0.205 382 D C 1.645 177.973 176.300 0.046 0.000 0.970 382 D CA 1.008 55.021 54.000 0.021 0.000 0.851 382 D CB 0.218 41.020 40.800 0.004 0.000 0.943 382 D HN 0.243 nan 8.370 nan 0.000 0.488 383 L N -0.245 120.989 121.223 0.019 0.000 2.446 383 L HA 0.088 4.415 4.340 -0.020 0.000 0.219 383 L C 1.239 178.143 176.870 0.056 0.000 1.116 383 L CA -0.010 54.848 54.840 0.030 0.000 0.844 383 L CB -0.064 42.000 42.059 0.008 0.000 0.970 383 L HN -0.186 nan 8.230 nan 0.000 0.457 384 S N 1.561 117.310 115.700 0.082 0.000 2.499 384 S HA 0.215 4.673 4.470 -0.020 0.000 0.275 384 S C -1.232 173.467 174.600 0.165 0.000 1.257 384 S CA -1.331 56.946 58.200 0.129 0.000 1.050 384 S CB 0.930 64.232 63.200 0.170 0.000 0.937 384 S HN 0.006 nan 8.310 nan 0.000 0.490 385 P HA 0.039 nan 4.420 nan 0.000 0.230 385 P C 1.296 178.653 177.300 0.095 0.000 1.168 385 P CA 0.173 63.330 63.100 0.095 0.000 0.793 385 P CB 0.139 31.879 31.700 0.067 0.000 0.851 386 L N -0.894 120.408 121.223 0.132 0.000 2.056 386 L HA -0.027 4.300 4.340 -0.020 0.000 0.207 386 L C 2.559 179.441 176.870 0.020 0.000 1.078 386 L CA 1.520 56.437 54.840 0.129 0.000 0.749 386 L CB -1.974 40.240 42.059 0.258 0.000 0.901 386 L HN 0.085 nan 8.230 nan 0.000 0.433 387 W N 0.846 122.077 121.300 -0.116 0.000 2.338 387 W HA -0.246 4.402 4.660 -0.021 0.000 0.304 387 W C 2.157 178.627 176.519 -0.083 0.000 1.212 387 W CA 1.774 59.012 57.345 -0.179 0.000 1.264 387 W CB 0.111 29.555 29.460 -0.027 0.000 1.142 387 W HN 0.314 nan 8.180 nan 0.000 0.512 388 E N 0.087 120.268 120.200 -0.031 0.000 2.051 388 E HA -0.293 4.045 4.350 -0.020 0.000 0.192 388 E C 2.764 179.253 176.600 -0.185 0.000 0.991 388 E CA 2.312 58.637 56.400 -0.126 0.000 0.799 388 E CB -0.582 29.112 29.700 -0.010 0.000 0.748 388 E HN 0.307 nan 8.360 nan 0.000 0.449 389 M N 0.390 119.921 119.600 -0.114 0.000 2.108 389 M HA -0.180 4.288 4.480 -0.020 0.000 0.261 389 M C 2.206 178.415 176.300 -0.151 0.000 1.066 389 M CA 2.004 57.246 55.300 -0.097 0.000 1.107 389 M CB -1.639 30.945 32.600 -0.026 0.000 1.356 389 M HN 0.329 nan 8.290 nan 0.000 0.406 390 Y N 0.375 120.444 120.300 -0.385 0.000 2.145 390 Y HA -0.145 4.393 4.550 -0.020 0.000 0.286 390 Y C 2.463 178.070 175.900 -0.489 0.000 1.145 390 Y CA 2.580 60.394 58.100 -0.476 0.000 1.148 390 Y CB -0.493 37.416 38.460 -0.917 0.000 0.981 390 Y HN 0.392 nan 8.280 nan 0.000 0.507 391 K N 0.707 120.642 120.400 -0.775 0.000 2.152 391 K HA -0.086 4.222 4.320 -0.020 0.000 0.206 391 K C 0.729 177.034 176.600 -0.492 0.000 1.048 391 K CA 1.662 57.479 56.287 -0.783 0.000 0.933 391 K CB -0.408 31.684 32.500 -0.679 0.000 0.721 391 K HN 0.473 nan 8.250 nan 0.000 0.447 392 Q N 0.090 119.681 119.800 -0.349 0.000 2.558 392 Q HA 0.544 4.872 4.340 -0.020 0.000 0.252 392 Q C 0.255 176.147 176.000 -0.181 0.000 1.015 392 Q CA -0.343 55.324 55.803 -0.228 0.000 0.720 392 Q CB 0.018 28.662 28.738 -0.157 0.000 1.215 392 Q HN 0.447 nan 8.270 nan 0.000 0.500 393 G N 0.000 108.690 108.800 -0.184 0.000 5.446 393 G HA2 0.000 3.948 3.960 -0.020 0.000 0.244 393 G HA3 0.000 3.948 3.960 -0.020 0.000 0.244 393 G CA 0.000 45.027 45.100 -0.121 0.000 0.502 393 G HN 0.000 nan 8.290 nan 0.000 0.925