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 2nr6_1_A DATA FIRST_RESID -8 DATA SEQUENCE GASIVPLYKL VHVFINTXXX XQYAGITKIG XXNQNFLTVF DSTScNVVVA DATA SEQUENCE SQEcVGGAcP NLQKYEKLKP XXXKYIDGNV QVKFDTGSAV GRGIEDSLTI DATA SEQUENCE SQLTTSQQDI VLADELXSQE VCILSADVVV GIAAGcPNAL KGKTVLENFV DATA SEQUENCE EENLIXAPVF SIHHARFGEH FGEIIFGGSD WKYVDGEFTY VPLVGDDSWK DATA SEQUENCE FRLDGVKIGD TTVAPAGXTQ AIIDTSKAII VGPKAYVNPI NEAIGcVVEK DATA SEQUENCE RRIcKLDcSK IPSLPDVTFV INGRNFNISS QYYIQQNGNL cYSGFQPXGH DATA SEQUENCE SXXXXDHFFI GDFFVDHYYS EFNWENKTMG FGRSVE 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -8 G C 0.000 174.909 174.900 0.015 0.000 0.946 -8 G CA 0.000 45.108 45.100 0.013 0.000 0.502 -7 A N 1.556 124.384 122.820 0.013 0.000 3.110 -7 A HA 0.622 4.942 4.320 0.001 0.000 0.265 -7 A C 0.993 178.587 177.584 0.015 0.000 1.962 -7 A CA 0.753 52.798 52.037 0.013 0.000 1.493 -7 A CB -0.692 18.315 19.000 0.011 0.000 0.941 -7 A HN 0.288 nan 8.150 nan 0.000 0.610 -6 S N -0.310 115.401 115.700 0.018 0.000 2.652 -6 S HA 0.585 5.055 4.470 0.001 0.000 0.267 -6 S C 0.154 174.765 174.600 0.018 0.000 1.201 -6 S CA -0.242 57.971 58.200 0.021 0.000 0.996 -6 S CB 0.407 63.623 63.200 0.027 0.000 1.054 -6 S HN 0.612 nan 8.310 nan 0.000 0.561 -5 I N 0.105 120.686 120.570 0.018 0.000 2.362 -5 I HA 0.432 4.602 4.170 0.001 0.000 0.289 -5 I C -0.404 175.720 176.117 0.012 0.000 0.994 -5 I CA -0.879 60.428 61.300 0.011 0.000 1.158 -5 I CB 0.555 38.559 38.000 0.006 0.000 1.315 -5 I HN 0.105 nan 8.210 nan 0.000 0.451 -4 V N 7.736 127.654 119.914 0.007 0.000 2.599 -4 V HA 0.132 4.252 4.120 0.001 0.000 0.300 -4 V C -1.692 174.397 176.094 -0.008 0.000 1.034 -4 V CA -0.861 61.444 62.300 0.009 0.000 1.115 -4 V CB -0.140 31.689 31.823 0.010 0.000 0.934 -4 V HN 0.685 nan 8.190 nan 0.000 0.485 -3 P HA -0.036 nan 4.420 nan 0.000 0.266 -3 P C 0.574 177.822 177.300 -0.087 0.000 1.186 -3 P CA -0.079 63.010 63.100 -0.018 0.000 0.767 -3 P CB 0.496 32.217 31.700 0.035 0.000 0.820 -2 L N 2.727 123.817 121.223 -0.222 0.000 2.109 -2 L HA 0.013 4.354 4.340 0.001 0.000 0.207 -2 L C 0.244 176.815 176.870 -0.498 0.000 1.086 -2 L CA 1.705 56.269 54.840 -0.459 0.000 0.760 -2 L CB -0.534 41.060 42.059 -0.774 0.000 0.910 -2 L HN 0.313 nan 8.230 nan 0.000 0.437 -1 Y N -1.550 118.761 120.300 0.018 0.000 2.446 -1 Y HA 0.354 4.904 4.550 0.001 0.000 0.345 -1 Y C 1.081 177.007 175.900 0.042 0.000 0.984 -1 Y CA -1.314 56.800 58.100 0.024 0.000 1.058 -1 Y CB 1.193 39.656 38.460 0.005 0.000 1.220 -1 Y HN -0.205 nan 8.280 nan 0.000 0.455 0 K N 1.628 122.153 120.400 0.208 0.000 1.995 0 K HA 0.227 4.548 4.320 0.001 0.000 0.207 0 K C -0.454 176.222 176.600 0.126 0.000 1.041 0 K CA 0.984 57.354 56.287 0.139 0.000 0.942 0 K CB 0.201 32.769 32.500 0.114 0.000 0.731 0 K HN 0.455 nan 8.250 nan 0.000 0.439 1 L N 1.163 122.460 121.223 0.124 0.000 2.410 1 L HA 0.394 4.734 4.340 0.001 0.000 0.270 1 L C -1.196 175.723 176.870 0.083 0.000 0.983 1 L CA -0.974 53.901 54.840 0.059 0.000 0.822 1 L CB 2.470 44.536 42.059 0.012 0.000 1.285 1 L HN -0.195 nan 8.230 nan 0.000 0.409 2 V N 1.425 121.366 119.914 0.045 0.000 2.349 2 V HA 0.275 4.396 4.120 0.001 0.000 0.284 2 V C -0.672 175.456 176.094 0.058 0.000 1.014 2 V CA -0.667 61.676 62.300 0.071 0.000 0.826 2 V CB 0.999 32.842 31.823 0.033 0.000 1.009 2 V HN 0.592 nan 8.190 nan 0.000 0.431 3 H N 2.823 121.933 119.070 0.066 0.000 2.864 3 H HA 0.466 5.022 4.556 0.001 0.000 0.281 3 H C -0.178 175.194 175.328 0.073 0.000 1.093 3 H CA -0.083 56.003 56.048 0.064 0.000 1.453 3 H CB 1.054 30.872 29.762 0.093 0.000 1.462 3 H HN 0.413 nan 8.280 nan 0.000 0.480 4 V N 5.311 125.301 119.914 0.126 0.000 2.384 4 V HA 0.082 4.203 4.120 0.001 0.000 0.287 4 V C 0.007 176.172 176.094 0.119 0.000 1.020 4 V CA -0.987 61.400 62.300 0.145 0.000 0.850 4 V CB 0.700 32.616 31.823 0.155 0.000 0.987 4 V HN 0.621 nan 8.190 nan 0.000 0.436 5 F N 7.190 127.170 119.950 0.051 0.000 2.572 5 F HA 0.436 4.963 4.527 0.001 0.000 0.370 5 F C 0.192 176.029 175.800 0.062 0.000 1.103 5 F CA 0.061 58.079 58.000 0.029 0.000 1.286 5 F CB 0.327 39.328 39.000 0.001 0.000 1.105 5 F HN 0.502 nan 8.300 nan 0.000 0.583 6 I N 3.940 124.090 120.570 -0.700 0.000 2.647 6 I HA 0.471 4.642 4.170 0.001 0.000 0.295 6 I C -0.858 174.807 176.117 -0.754 0.000 1.078 6 I CA -1.227 59.820 61.300 -0.421 0.000 1.048 6 I CB 1.802 39.736 38.000 -0.110 0.000 1.239 6 I HN 0.628 nan 8.210 nan 0.000 0.421 7 N N 3.082 121.627 118.700 -0.258 0.000 2.385 7 N HA 0.261 5.002 4.740 0.001 0.000 0.291 7 N C 0.192 175.675 175.510 -0.045 0.000 1.298 7 N CA -0.299 52.703 53.050 -0.081 0.000 0.955 7 N CB -0.383 38.201 38.487 0.162 0.000 1.096 7 N HN 0.736 nan 8.380 nan 0.000 0.543 14 Y N -1.227 119.078 120.300 0.009 0.000 3.689 14 Y HA -0.180 4.371 4.550 0.001 0.000 0.221 14 Y C -0.022 175.973 175.900 0.157 0.000 1.247 14 Y CA 0.644 58.776 58.100 0.053 0.000 1.671 14 Y CB -1.745 36.694 38.460 -0.036 0.000 1.521 14 Y HN 0.272 nan 8.280 nan 0.000 0.632 15 A N 0.286 123.236 122.820 0.217 0.000 2.303 15 A HA 0.847 5.168 4.320 0.001 0.000 0.320 15 A C 0.708 178.441 177.584 0.248 0.000 1.192 15 A CA 0.091 52.240 52.037 0.186 0.000 0.821 15 A CB 0.794 19.864 19.000 0.118 0.000 1.188 15 A HN 0.671 nan 8.150 nan 0.000 0.492 16 G N 0.807 109.815 108.800 0.345 0.000 2.601 16 G HA2 0.569 4.529 3.960 0.001 0.000 0.317 16 G HA3 0.569 4.529 3.960 0.001 0.000 0.317 16 G C -0.439 174.616 174.900 0.259 0.000 1.246 16 G CA -0.688 44.662 45.100 0.417 0.000 1.012 16 G HN 0.546 nan 8.290 nan 0.000 0.494 17 I N 1.420 122.141 120.570 0.253 0.000 2.342 17 I HA 0.330 4.500 4.170 0.001 0.000 0.291 17 I C 0.772 177.005 176.117 0.194 0.000 1.010 17 I CA -0.104 61.301 61.300 0.174 0.000 1.308 17 I CB 0.663 38.735 38.000 0.120 0.000 1.400 17 I HN 0.598 nan 8.210 nan 0.000 0.488 18 T N 3.572 118.228 114.554 0.171 0.000 2.916 18 T HA 0.525 4.876 4.350 0.001 0.000 0.292 18 T C -0.577 174.236 174.700 0.189 0.000 1.064 18 T CA -0.957 61.249 62.100 0.176 0.000 1.011 18 T CB 2.727 71.682 68.868 0.146 0.000 1.152 18 T HN 0.549 nan 8.240 nan 0.000 0.510 19 K N 1.952 122.454 120.400 0.169 0.000 2.394 19 K HA 0.581 4.902 4.320 0.001 0.000 0.260 19 K C -1.194 175.522 176.600 0.193 0.000 0.967 19 K CA -0.854 55.540 56.287 0.178 0.000 0.855 19 K CB 0.872 33.437 32.500 0.107 0.000 1.101 19 K HN 0.657 nan 8.250 nan 0.000 0.433 20 I N 4.134 124.884 120.570 0.300 0.000 2.339 20 I HA 0.329 4.500 4.170 0.001 0.000 0.290 20 I C 0.672 176.951 176.117 0.270 0.000 0.994 20 I CA -0.161 61.274 61.300 0.225 0.000 1.191 20 I CB 1.432 39.499 38.000 0.113 0.000 1.343 20 I HN 0.957 nan 8.210 nan 0.000 0.458 25 Q N 0.227 120.066 119.800 0.065 0.000 2.365 25 Q HA 0.461 4.802 4.340 0.001 0.000 0.269 25 Q C -1.072 174.846 176.000 -0.136 0.000 1.061 25 Q CA -0.664 55.080 55.803 -0.098 0.000 0.816 25 Q CB 1.879 30.502 28.738 -0.193 0.000 1.325 25 Q HN 0.239 nan 8.270 nan 0.000 0.446 26 N N 1.493 120.028 118.700 -0.276 0.000 2.419 26 N HA 0.393 5.133 4.740 0.001 0.000 0.264 26 N C -1.486 173.794 175.510 -0.383 0.000 1.031 26 N CA -0.140 52.801 53.050 -0.181 0.000 0.951 26 N CB 0.726 39.153 38.487 -0.100 0.000 1.101 26 N HN 0.260 nan 8.380 nan 0.000 0.488 27 F N 1.705 121.667 119.950 0.019 0.000 2.495 27 F HA 0.336 4.864 4.527 0.001 0.000 0.327 27 F C -0.052 175.751 175.800 0.005 0.000 1.103 27 F CA -1.063 56.943 58.000 0.009 0.000 0.949 27 F CB 1.047 40.045 39.000 -0.004 0.000 1.142 27 F HN 0.218 nan 8.300 nan 0.000 0.457 28 L N 3.114 124.443 121.223 0.176 0.000 2.418 28 L HA 0.385 4.726 4.340 0.001 0.000 0.274 28 L C -0.219 176.701 176.870 0.084 0.000 1.135 28 L CA 0.644 55.555 54.840 0.119 0.000 0.870 28 L CB -0.005 42.114 42.059 0.100 0.000 1.154 28 L HN 0.627 nan 8.230 nan 0.000 0.462 29 T N 4.680 119.233 114.554 -0.001 0.000 2.890 29 T HA 0.397 4.747 4.350 0.001 0.000 0.295 29 T C -0.485 174.030 174.700 -0.308 0.000 0.993 29 T CA -0.492 61.503 62.100 -0.174 0.000 0.979 29 T CB 1.319 70.000 68.868 -0.312 0.000 0.967 29 T HN 0.271 nan 8.240 nan 0.000 0.441 30 V N 4.237 124.058 119.914 -0.156 0.000 2.488 30 V HA 0.288 4.409 4.120 0.001 0.000 0.277 30 V C -0.329 175.670 176.094 -0.158 0.000 1.046 30 V CA -0.382 61.892 62.300 -0.043 0.000 0.986 30 V CB -0.163 31.770 31.823 0.182 0.000 0.989 30 V HN 0.769 nan 8.190 nan 0.000 0.475 31 F N 3.552 123.568 119.950 0.110 0.000 2.423 31 F HA 0.276 4.803 4.527 0.001 0.000 0.356 31 F C 0.587 176.414 175.800 0.045 0.000 1.170 31 F CA -0.537 57.497 58.000 0.056 0.000 1.163 31 F CB 0.403 39.412 39.000 0.014 0.000 1.318 31 F HN 0.436 nan 8.300 nan 0.000 0.569 32 D N 1.792 122.317 120.400 0.208 0.000 2.313 32 D HA 0.075 4.716 4.640 0.001 0.000 0.239 32 D C 0.924 177.328 176.300 0.173 0.000 1.142 32 D CA -0.136 53.987 54.000 0.205 0.000 0.847 32 D CB 1.356 42.342 40.800 0.310 0.000 1.082 32 D HN 0.450 nan 8.370 nan 0.000 0.480 33 S N 1.348 117.147 115.700 0.165 0.000 2.562 33 S HA -0.093 4.378 4.470 0.001 0.000 0.221 33 S C 1.456 176.259 174.600 0.337 0.000 0.975 33 S CA 0.690 59.044 58.200 0.257 0.000 0.918 33 S CB -0.285 63.030 63.200 0.192 0.000 0.772 33 S HN 0.534 nan 8.310 nan 0.000 0.531 34 T N -0.572 114.134 114.554 0.254 0.000 3.040 34 T HA 0.299 4.650 4.350 0.001 0.000 0.250 34 T C 0.678 175.471 174.700 0.154 0.000 1.058 34 T CA 0.160 62.403 62.100 0.237 0.000 0.988 34 T CB -0.082 68.959 68.868 0.289 0.000 0.993 34 T HN 0.480 nan 8.240 nan 0.000 0.519 35 S N -0.994 114.778 115.700 0.120 0.000 2.638 35 S HA 0.572 5.043 4.470 0.001 0.000 0.302 35 S C 0.459 175.059 174.600 0.001 0.000 1.096 35 S CA -0.684 57.544 58.200 0.046 0.000 0.953 35 S CB 1.521 64.735 63.200 0.023 0.000 1.107 35 S HN 0.229 nan 8.310 nan 0.000 0.503 36 c N 1.720 120.294 118.600 -0.043 0.000 3.228 36 c HA 0.454 5.025 4.570 0.001 0.000 0.290 36 c C 0.207 174.239 174.090 -0.098 0.000 1.301 36 c CA -0.112 56.170 56.329 -0.078 0.000 1.703 36 c CB -1.911 40.548 42.510 -0.084 0.000 2.141 36 c HN 0.863 nan 8.230 nan 0.000 0.656 37 N N -0.501 118.139 118.700 -0.100 0.000 2.902 37 N HA 0.479 5.219 4.740 0.001 0.000 0.268 37 N C -1.677 173.750 175.510 -0.139 0.000 1.450 37 N CA -0.450 52.527 53.050 -0.122 0.000 0.819 37 N CB 1.567 39.981 38.487 -0.121 0.000 1.540 37 N HN -0.096 nan 8.380 nan 0.000 0.545 38 V N 1.067 120.884 119.914 -0.162 0.000 2.370 38 V HA 0.371 4.491 4.120 0.001 0.000 0.279 38 V C -0.202 175.762 176.094 -0.216 0.000 1.029 38 V CA -0.633 61.552 62.300 -0.192 0.000 0.870 38 V CB 1.161 32.861 31.823 -0.205 0.000 0.984 38 V HN 0.422 nan 8.190 nan 0.000 0.451 39 V N 5.636 125.411 119.914 -0.231 0.000 2.448 39 V HA 0.629 4.750 4.120 0.001 0.000 0.295 39 V C -0.310 175.619 176.094 -0.274 0.000 1.025 39 V CA -0.608 61.552 62.300 -0.234 0.000 0.859 39 V CB 1.876 33.570 31.823 -0.216 0.000 0.988 39 V HN 0.614 nan 8.190 nan 0.000 0.431 40 V N 4.075 123.813 119.914 -0.293 0.000 2.789 40 V HA 0.906 5.026 4.120 0.001 0.000 0.311 40 V C 0.156 176.136 176.094 -0.190 0.000 1.073 40 V CA -0.362 61.740 62.300 -0.331 0.000 0.921 40 V CB 2.208 33.703 31.823 -0.547 0.000 1.009 40 V HN 1.123 nan 8.190 nan 0.000 0.426 41 A N 4.310 127.069 122.820 -0.100 0.000 2.363 41 A HA 0.723 5.044 4.320 0.001 0.000 0.270 41 A C 0.513 178.124 177.584 0.045 0.000 1.121 41 A CA 0.403 52.428 52.037 -0.020 0.000 0.800 41 A CB 0.540 19.547 19.000 0.013 0.000 1.052 41 A HN 1.548 nan 8.150 nan 0.000 0.493 42 S N 1.564 117.295 115.700 0.051 0.000 2.686 42 S HA 0.225 4.696 4.470 0.001 0.000 0.270 42 S C 0.663 175.316 174.600 0.088 0.000 1.194 42 S CA -0.437 57.824 58.200 0.102 0.000 0.990 42 S CB 0.599 63.856 63.200 0.094 0.000 1.029 42 S HN 0.639 nan 8.310 nan 0.000 0.560 43 Q N 0.144 119.997 119.800 0.088 0.000 2.291 43 Q HA -0.000 4.340 4.340 0.001 0.000 0.205 43 Q C 0.901 176.928 176.000 0.045 0.000 0.970 43 Q CA 1.194 57.033 55.803 0.060 0.000 0.876 43 Q CB -0.385 28.381 28.738 0.048 0.000 0.935 43 Q HN 0.767 nan 8.270 nan 0.000 0.455 44 E N -0.595 119.634 120.200 0.047 0.000 2.463 44 E HA 0.038 4.388 4.350 0.001 0.000 0.193 44 E C -0.063 176.552 176.600 0.025 0.000 1.041 44 E CA -0.182 56.237 56.400 0.033 0.000 0.879 44 E CB 0.142 29.863 29.700 0.035 0.000 0.997 44 E HN 0.123 nan 8.360 nan 0.000 0.478 45 c N 1.608 120.225 118.600 0.027 0.000 2.629 45 c HA 0.385 4.955 4.570 0.001 0.000 0.410 45 c C 0.183 174.281 174.090 0.014 0.000 1.339 45 c CA -0.567 55.772 56.329 0.017 0.000 1.810 45 c CB -1.265 41.256 42.510 0.017 0.000 2.549 45 c HN 0.211 nan 8.230 nan 0.000 0.589 46 V N 5.025 124.943 119.914 0.007 0.000 2.686 46 V HA 0.997 5.118 4.120 0.001 0.000 0.306 46 V C 0.261 176.356 176.094 0.002 0.000 1.065 46 V CA 0.351 62.655 62.300 0.006 0.000 0.894 46 V CB 0.678 32.504 31.823 0.006 0.000 1.004 46 V HN 2.029 nan 8.190 nan 0.000 0.424 47 G N 1.790 110.592 108.800 0.003 0.000 2.795 47 G HA2 0.425 4.386 3.960 0.001 0.000 0.664 47 G HA3 0.425 4.386 3.960 0.001 0.000 0.664 47 G C 0.735 175.635 174.900 0.000 0.000 1.381 47 G CA 0.214 45.315 45.100 0.001 0.000 0.853 47 G HN 2.954 nan 8.290 nan 0.000 0.545 48 G N -0.371 108.429 108.800 -0.000 0.000 2.591 48 G HA2 0.120 4.081 3.960 0.001 0.000 0.298 48 G HA3 0.120 4.081 3.960 0.001 0.000 0.298 48 G C 1.818 176.722 174.900 0.006 0.000 1.195 48 G CA 2.586 47.685 45.100 -0.001 0.000 0.989 48 G HN 2.577 nan 8.290 nan 0.000 0.551 49 A N -0.929 121.894 122.820 0.004 0.000 2.067 49 A HA 0.225 4.545 4.320 0.001 0.000 0.219 49 A C 1.683 179.278 177.584 0.018 0.000 1.158 49 A CA 1.918 53.963 52.037 0.014 0.000 0.661 49 A CB -0.559 18.446 19.000 0.008 0.000 0.801 49 A HN 1.400 nan 8.150 nan 0.000 0.452 50 c N 1.925 120.533 118.600 0.013 0.000 2.345 50 c HA 0.336 4.906 4.570 0.001 0.000 0.349 50 c C -0.370 173.731 174.090 0.019 0.000 1.130 50 c CA -0.545 55.795 56.329 0.019 0.000 1.574 50 c CB -0.479 42.040 42.510 0.016 0.000 2.108 50 c HN 0.571 nan 8.230 nan 0.000 0.516 51 P HA 0.092 nan 4.420 nan 0.000 0.259 51 P C 0.328 177.641 177.300 0.021 0.000 1.233 51 P CA 0.746 63.858 63.100 0.020 0.000 0.827 51 P CB 0.347 32.057 31.700 0.016 0.000 1.154 52 N N -0.443 118.273 118.700 0.026 0.000 2.187 52 N HA 0.130 4.871 4.740 0.001 0.000 0.212 52 N C 0.032 175.564 175.510 0.037 0.000 1.152 52 N CA -0.315 52.750 53.050 0.025 0.000 0.872 52 N CB 0.216 38.717 38.487 0.023 0.000 1.025 52 N HN -0.001 nan 8.380 nan 0.000 0.514 53 L N 2.435 123.687 121.223 0.047 0.000 2.530 53 L HA 0.062 4.403 4.340 0.001 0.000 0.273 53 L C -0.136 176.788 176.870 0.090 0.000 1.141 53 L CA -0.039 54.843 54.840 0.070 0.000 0.905 53 L CB 0.254 42.352 42.059 0.064 0.000 1.202 53 L HN 0.101 nan 8.230 nan 0.000 0.473 54 Q N 5.111 124.981 119.800 0.116 0.000 2.300 54 Q HA 0.133 4.474 4.340 0.001 0.000 0.280 54 Q C -0.553 175.643 176.000 0.326 0.000 1.033 54 Q CA 0.523 56.408 55.803 0.136 0.000 0.903 54 Q CB 0.761 29.498 28.738 -0.003 0.000 1.195 54 Q HN 0.589 nan 8.270 nan 0.000 0.386 55 K N 1.408 121.975 120.400 0.277 0.000 2.295 55 K HA 0.322 4.642 4.320 0.001 0.000 0.239 55 K C -0.756 176.093 176.600 0.414 0.000 0.991 55 K CA -0.867 55.603 56.287 0.306 0.000 0.845 55 K CB 1.410 34.006 32.500 0.160 0.000 1.197 55 K HN 0.454 nan 8.250 nan 0.000 0.441 56 Y N 1.316 121.730 120.300 0.191 0.000 2.442 56 Y HA -0.083 4.467 4.550 0.001 0.000 0.330 56 Y C 0.601 176.563 175.900 0.102 0.000 1.129 56 Y CA 0.758 58.956 58.100 0.164 0.000 1.365 56 Y CB 0.599 39.072 38.460 0.022 0.000 1.233 56 Y HN 0.680 nan 8.280 nan 0.000 0.529 57 E N 3.172 123.185 120.200 -0.312 0.000 2.511 57 E HA 0.018 4.369 4.350 0.001 0.000 0.209 57 E C -0.138 176.230 176.600 -0.386 0.000 0.986 57 E CA -0.229 56.015 56.400 -0.261 0.000 0.974 57 E CB 0.530 30.152 29.700 -0.130 0.000 1.030 57 E HN 0.425 nan 8.360 nan 0.000 0.490 58 K N 1.465 121.404 120.400 -0.768 0.000 2.530 58 K HA -0.068 4.253 4.320 0.001 0.000 0.280 58 K C 0.901 177.350 176.600 -0.251 0.000 1.004 58 K CA 0.106 56.090 56.287 -0.505 0.000 1.071 58 K CB 0.412 32.545 32.500 -0.611 0.000 0.876 58 K HN 0.045 nan 8.250 nan 0.000 0.487 59 L N 3.184 124.329 121.223 -0.129 0.000 2.068 59 L HA -0.049 4.291 4.340 0.001 0.000 0.204 59 L C 0.452 177.319 176.870 -0.005 0.000 1.076 59 L CA 1.173 55.981 54.840 -0.053 0.000 0.753 59 L CB -0.040 41.998 42.059 -0.036 0.000 0.910 59 L HN 0.540 nan 8.230 nan 0.000 0.439 60 K N 0.744 121.143 120.400 -0.003 0.000 2.423 60 K HA 0.327 4.647 4.320 0.001 0.000 0.234 60 K C -2.256 174.359 176.600 0.025 0.000 1.051 60 K CA -1.586 54.725 56.287 0.041 0.000 1.021 60 K CB 1.186 33.708 32.500 0.038 0.000 1.474 60 K HN -0.024 nan 8.250 nan 0.000 0.474 66 Y N 3.851 124.157 120.300 0.009 0.000 2.402 66 Y HA 0.190 4.741 4.550 0.001 0.000 0.333 66 Y C 1.156 177.048 175.900 -0.014 0.000 1.076 66 Y CA -0.140 57.957 58.100 -0.005 0.000 1.299 66 Y CB 0.583 39.041 38.460 -0.002 0.000 1.197 66 Y HN 0.439 nan 8.280 nan 0.000 0.517 67 I N -0.710 119.923 120.570 0.105 0.000 3.266 67 I HA 0.362 4.533 4.170 0.001 0.000 0.346 67 I C -0.710 175.431 176.117 0.041 0.000 1.458 67 I CA -0.325 61.003 61.300 0.047 0.000 0.997 67 I CB 0.477 38.475 38.000 -0.003 0.000 1.733 67 I HN 0.343 nan 8.210 nan 0.000 0.507 68 D N 2.045 122.447 120.400 0.004 0.000 2.432 68 D HA 0.563 5.204 4.640 0.001 0.000 0.265 68 D C 0.780 177.069 176.300 -0.018 0.000 1.160 68 D CA 0.774 54.767 54.000 -0.011 0.000 0.911 68 D CB 0.814 41.606 40.800 -0.013 0.000 1.052 68 D HN 0.613 nan 8.370 nan 0.000 0.508 69 G N 3.215 111.998 108.800 -0.028 0.000 2.509 69 G HA2 -0.263 3.698 3.960 0.001 0.000 0.259 69 G HA3 -0.263 3.698 3.960 0.001 0.000 0.259 69 G C -0.190 174.700 174.900 -0.015 0.000 1.169 69 G CA -0.572 44.508 45.100 -0.032 0.000 0.953 69 G HN 0.567 nan 8.290 nan 0.000 0.563 70 N N 0.536 119.225 118.700 -0.018 0.000 2.498 70 N HA 0.573 5.313 4.740 0.001 0.000 0.287 70 N C 0.301 175.799 175.510 -0.020 0.000 1.097 70 N CA 0.354 53.394 53.050 -0.016 0.000 0.973 70 N CB 1.593 40.069 38.487 -0.020 0.000 1.153 70 N HN 1.283 nan 8.380 nan 0.000 0.472 71 V N -0.487 119.412 119.914 -0.024 0.000 2.715 71 V HA 0.560 4.680 4.120 0.001 0.000 0.310 71 V C -0.265 175.806 176.094 -0.038 0.000 1.054 71 V CA -0.987 61.294 62.300 -0.032 0.000 0.928 71 V CB 1.784 33.584 31.823 -0.038 0.000 1.007 71 V HN 0.576 nan 8.190 nan 0.000 0.437 72 Q N 2.277 122.054 119.800 -0.038 0.000 2.333 72 Q HA 0.718 5.059 4.340 0.001 0.000 0.265 72 Q C -0.832 175.139 176.000 -0.049 0.000 0.989 72 Q CA -0.632 55.145 55.803 -0.043 0.000 0.842 72 Q CB 1.948 30.665 28.738 -0.035 0.000 1.262 72 Q HN 1.140 nan 8.270 nan 0.000 0.451 73 V N 0.755 120.631 119.914 -0.063 0.000 2.960 73 V HA 0.716 4.836 4.120 0.001 0.000 0.315 73 V C -0.894 175.155 176.094 -0.076 0.000 1.087 73 V CA -1.014 61.243 62.300 -0.071 0.000 0.982 73 V CB 1.932 33.702 31.823 -0.089 0.000 1.039 73 V HN 0.705 nan 8.190 nan 0.000 0.437 74 K N 1.349 121.708 120.400 -0.068 0.000 2.295 74 K HA 0.459 4.779 4.320 0.001 0.000 0.239 74 K C -0.136 176.417 176.600 -0.078 0.000 0.991 74 K CA -0.848 55.402 56.287 -0.061 0.000 0.845 74 K CB 1.206 33.692 32.500 -0.023 0.000 1.197 74 K HN 0.715 nan 8.250 nan 0.000 0.441 75 F N 2.144 122.083 119.950 -0.017 0.000 2.943 75 F HA -0.347 4.181 4.527 0.001 0.000 0.241 75 F C 0.820 176.585 175.800 -0.058 0.000 1.004 75 F CA 1.911 59.892 58.000 -0.032 0.000 0.804 75 F CB -1.791 37.184 39.000 -0.043 0.000 0.738 75 F HN 0.777 nan 8.300 nan 0.000 0.730 76 D N -3.253 117.230 120.400 0.139 0.000 2.382 76 D HA -0.310 4.331 4.640 0.001 0.000 0.163 76 D C 1.510 177.802 176.300 -0.012 0.000 1.469 76 D CA 1.991 56.016 54.000 0.040 0.000 1.338 76 D CB -1.191 39.533 40.800 -0.128 0.000 1.241 76 D HN 0.517 nan 8.370 nan 0.000 0.441 77 T N -0.700 113.858 114.554 0.007 0.000 2.989 77 T HA 0.352 4.702 4.350 0.001 0.000 0.250 77 T C 0.894 175.587 174.700 -0.013 0.000 0.981 77 T CA 0.911 62.998 62.100 -0.022 0.000 0.980 77 T CB 0.449 69.292 68.868 -0.043 0.000 1.133 77 T HN 0.323 nan 8.240 nan 0.000 0.489 78 G N 1.459 110.261 108.800 0.004 0.000 2.599 78 G HA2 0.507 4.468 3.960 0.001 0.000 0.264 78 G HA3 0.507 4.468 3.960 0.001 0.000 0.264 78 G C -0.541 174.299 174.900 -0.099 0.000 1.200 78 G CA 0.175 45.240 45.100 -0.059 0.000 0.896 78 G HN 0.724 nan 8.290 nan 0.000 0.536 79 S N -1.659 113.976 115.700 -0.108 0.000 2.550 79 S HA 0.792 5.262 4.470 0.001 0.000 0.270 79 S C -0.697 173.840 174.600 -0.106 0.000 1.145 79 S CA -0.262 57.877 58.200 -0.101 0.000 0.852 79 S CB 1.788 64.948 63.200 -0.067 0.000 1.119 79 S HN 1.876 nan 8.310 nan 0.000 0.465 80 A N 1.184 123.942 122.820 -0.104 0.000 2.414 80 A HA 0.842 5.162 4.320 0.001 0.000 0.306 80 A C -1.157 176.384 177.584 -0.072 0.000 1.054 80 A CA -0.851 51.130 52.037 -0.094 0.000 0.724 80 A CB 1.734 20.663 19.000 -0.119 0.000 1.267 80 A HN 1.174 nan 8.150 nan 0.000 0.418 81 V N 1.380 121.259 119.914 -0.057 0.000 2.448 81 V HA 0.867 4.987 4.120 0.001 0.000 0.295 81 V C 0.610 176.681 176.094 -0.038 0.000 1.025 81 V CA 0.552 62.826 62.300 -0.044 0.000 0.859 81 V CB 1.198 33.000 31.823 -0.034 0.000 0.988 81 V HN 1.622 nan 8.190 nan 0.000 0.431 82 G N 4.559 113.339 108.800 -0.035 0.000 2.489 82 G HA2 0.558 4.519 3.960 0.001 0.000 0.305 82 G HA3 0.558 4.519 3.960 0.001 0.000 0.305 82 G C -1.574 173.322 174.900 -0.007 0.000 1.311 82 G CA -1.069 44.019 45.100 -0.021 0.000 0.813 82 G HN 0.700 nan 8.290 nan 0.000 0.480 83 R N -0.653 119.863 120.500 0.026 0.000 2.664 83 R HA 0.711 5.052 4.340 0.001 0.000 0.286 83 R C 0.175 176.510 176.300 0.058 0.000 0.967 83 R CA -0.618 55.525 56.100 0.072 0.000 0.933 83 R CB 1.855 32.250 30.300 0.158 0.000 1.146 83 R HN 0.780 nan 8.270 nan 0.000 0.468 84 G N 2.612 111.447 108.800 0.058 0.000 2.355 84 G HA2 0.470 4.431 3.960 0.001 0.000 0.276 84 G HA3 0.470 4.431 3.960 0.001 0.000 0.276 84 G C -0.181 174.701 174.900 -0.031 0.000 1.198 84 G CA -0.655 44.440 45.100 -0.009 0.000 0.876 84 G HN 0.612 nan 8.290 nan 0.000 0.478 85 I N -1.167 119.309 120.570 -0.158 0.000 3.067 85 I HA 0.775 4.945 4.170 0.001 0.000 0.312 85 I C -0.506 175.493 176.117 -0.197 0.000 1.073 85 I CA -1.432 59.717 61.300 -0.252 0.000 1.016 85 I CB 2.588 40.339 38.000 -0.416 0.000 1.227 85 I HN 0.417 nan 8.210 nan 0.000 0.456 86 E N 1.694 121.795 120.200 -0.165 0.000 2.199 86 E HA 0.472 4.822 4.350 0.001 0.000 0.265 86 E C -1.826 174.721 176.600 -0.088 0.000 0.882 86 E CA -0.445 55.886 56.400 -0.115 0.000 0.759 86 E CB 1.379 31.036 29.700 -0.072 0.000 1.148 86 E HN 0.763 nan 8.360 nan 0.000 0.412 87 D N 1.142 121.494 120.400 -0.080 0.000 2.643 87 D HA 0.180 4.821 4.640 0.001 0.000 0.283 87 D C -1.049 175.241 176.300 -0.016 0.000 1.242 87 D CA -0.314 53.673 54.000 -0.020 0.000 0.863 87 D CB 1.922 42.737 40.800 0.024 0.000 1.382 87 D HN 0.416 nan 8.370 nan 0.000 0.444 88 S N 0.251 115.965 115.700 0.022 0.000 2.592 88 S HA 0.539 5.010 4.470 0.001 0.000 0.271 88 S C -0.375 174.246 174.600 0.035 0.000 1.326 88 S CA -0.589 57.630 58.200 0.030 0.000 1.024 88 S CB 1.061 64.290 63.200 0.048 0.000 0.921 88 S HN 0.379 nan 8.310 nan 0.000 0.527 89 L N 2.220 123.469 121.223 0.043 0.000 2.439 89 L HA 0.584 4.925 4.340 0.001 0.000 0.270 89 L C -0.859 176.090 176.870 0.133 0.000 0.972 89 L CA -0.157 54.718 54.840 0.059 0.000 0.836 89 L CB 1.412 43.464 42.059 -0.012 0.000 1.255 89 L HN 0.939 nan 8.230 nan 0.000 0.404 90 T N 6.719 121.352 114.554 0.131 0.000 2.779 90 T HA 0.660 5.011 4.350 0.001 0.000 0.280 90 T C -0.083 174.702 174.700 0.142 0.000 0.987 90 T CA -0.085 62.092 62.100 0.128 0.000 0.966 90 T CB 0.936 69.852 68.868 0.081 0.000 0.933 90 T HN 0.445 nan 8.240 nan 0.000 0.442 91 I N 2.813 123.464 120.570 0.134 0.000 2.382 91 I HA 0.353 4.524 4.170 0.001 0.000 0.285 91 I C 0.995 177.122 176.117 0.017 0.000 1.007 91 I CA -0.369 61.008 61.300 0.129 0.000 1.142 91 I CB 1.415 39.531 38.000 0.192 0.000 1.289 91 I HN 0.838 nan 8.210 nan 0.000 0.453 92 S N 4.864 120.594 115.700 0.051 0.000 4.050 92 S HA -0.368 4.103 4.470 0.001 0.000 0.602 92 S C 1.454 176.016 174.600 -0.064 0.000 2.030 92 S CA 2.180 60.383 58.200 0.005 0.000 4.208 92 S CB -0.626 62.583 63.200 0.015 0.000 0.290 92 S HN 0.891 nan 8.310 nan 0.000 0.615 93 Q N 1.217 120.935 119.800 -0.136 0.000 2.451 93 Q HA 0.258 4.599 4.340 0.001 0.000 0.206 93 Q C 0.557 176.421 176.000 -0.227 0.000 0.947 93 Q CA 0.457 56.146 55.803 -0.190 0.000 0.937 93 Q CB -0.264 28.290 28.738 -0.307 0.000 1.025 93 Q HN 0.654 nan 8.270 nan 0.000 0.511 94 L N 1.617 122.640 121.223 -0.333 0.000 2.305 94 L HA 0.419 4.760 4.340 0.001 0.000 0.281 94 L C -0.187 176.445 176.870 -0.396 0.000 1.085 94 L CA -0.239 54.232 54.840 -0.614 0.000 0.813 94 L CB 1.749 43.004 42.059 -1.340 0.000 1.157 94 L HN -0.005 nan 8.230 nan 0.000 0.436 95 T N 1.173 115.608 114.554 -0.199 0.000 3.105 95 T HA 0.353 4.703 4.350 0.001 0.000 0.321 95 T C -0.933 173.914 174.700 0.245 0.000 1.135 95 T CA -0.371 61.803 62.100 0.123 0.000 1.053 95 T CB 1.627 70.528 68.868 0.056 0.000 1.133 95 T HN 0.611 nan 8.240 nan 0.000 0.463 96 T N 1.638 116.362 114.554 0.283 0.000 2.856 96 T HA 0.550 4.900 4.350 0.001 0.000 0.283 96 T C 1.407 176.153 174.700 0.076 0.000 1.008 96 T CA 0.056 62.249 62.100 0.156 0.000 0.997 96 T CB 1.243 70.164 68.868 0.089 0.000 0.992 96 T HN 0.745 nan 8.240 nan 0.000 0.454 97 S N 3.160 118.889 115.700 0.050 0.000 2.478 97 S HA 0.137 4.607 4.470 0.001 0.000 0.222 97 S C 0.588 175.194 174.600 0.009 0.000 1.008 97 S CA 0.045 58.264 58.200 0.031 0.000 0.928 97 S CB -0.087 63.130 63.200 0.028 0.000 0.781 97 S HN 0.775 nan 8.310 nan 0.000 0.518 98 Q N 1.333 121.130 119.800 -0.004 0.000 2.798 98 Q HA 0.435 4.776 4.340 0.001 0.000 0.250 98 Q C -1.350 174.619 176.000 -0.053 0.000 1.006 98 Q CA -0.253 55.535 55.803 -0.025 0.000 0.759 98 Q CB 1.301 30.027 28.738 -0.020 0.000 1.201 98 Q HN 0.284 nan 8.270 nan 0.000 0.486 99 Q N 2.211 121.969 119.800 -0.070 0.000 2.325 99 Q HA 0.151 4.491 4.340 0.001 0.000 0.262 99 Q C -0.996 174.930 176.000 -0.123 0.000 0.968 99 Q CA -0.335 55.403 55.803 -0.108 0.000 0.877 99 Q CB 0.962 29.626 28.738 -0.123 0.000 1.253 99 Q HN 0.299 nan 8.270 nan 0.000 0.448 100 D N 5.252 125.577 120.400 -0.125 0.000 2.371 100 D HA 0.191 4.832 4.640 0.001 0.000 0.256 100 D C -0.155 176.050 176.300 -0.159 0.000 1.193 100 D CA 0.539 54.462 54.000 -0.128 0.000 0.881 100 D CB 0.660 41.395 40.800 -0.108 0.000 1.143 100 D HN 0.517 nan 8.370 nan 0.000 0.473 101 I N 1.064 121.522 120.570 -0.186 0.000 2.647 101 I HA 0.148 4.319 4.170 0.001 0.000 0.295 101 I C -0.245 175.742 176.117 -0.217 0.000 1.078 101 I CA -1.179 59.983 61.300 -0.230 0.000 1.048 101 I CB 2.550 40.360 38.000 -0.316 0.000 1.239 101 I HN -0.017 nan 8.210 nan 0.000 0.421 102 V N 5.938 125.729 119.914 -0.205 0.000 2.353 102 V HA 0.165 4.286 4.120 0.001 0.000 0.264 102 V C -0.074 175.905 176.094 -0.191 0.000 1.049 102 V CA -0.491 61.709 62.300 -0.166 0.000 0.896 102 V CB 1.051 32.791 31.823 -0.138 0.000 1.025 102 V HN 0.363 nan 8.190 nan 0.000 0.475 103 L N 6.274 127.395 121.223 -0.170 0.000 2.454 103 L HA 0.513 4.854 4.340 0.001 0.000 0.284 103 L C 0.781 177.610 176.870 -0.068 0.000 1.139 103 L CA 0.140 54.890 54.840 -0.150 0.000 0.911 103 L CB 0.138 42.129 42.059 -0.114 0.000 1.262 103 L HN 0.703 nan 8.230 nan 0.000 0.453 104 A N 3.653 126.424 122.820 -0.083 0.000 2.362 104 A HA 0.339 4.659 4.320 0.001 0.000 0.276 104 A C 0.629 178.199 177.584 -0.024 0.000 1.153 104 A CA -0.409 51.593 52.037 -0.059 0.000 0.813 104 A CB 0.091 19.040 19.000 -0.085 0.000 1.081 104 A HN 0.761 nan 8.150 nan 0.000 0.507 105 D N 1.342 121.734 120.400 -0.014 0.000 2.324 105 D HA 0.053 4.694 4.640 0.001 0.000 0.212 105 D C 0.009 176.302 176.300 -0.011 0.000 0.984 105 D CA 1.004 55.003 54.000 -0.001 0.000 0.885 105 D CB 0.441 41.244 40.800 0.005 0.000 0.996 105 D HN 0.762 nan 8.370 nan 0.000 0.505 106 E N 0.434 120.620 120.200 -0.023 0.000 2.187 106 E HA 0.525 4.875 4.350 0.001 0.000 0.268 106 E C -0.921 175.653 176.600 -0.043 0.000 0.896 106 E CA -0.586 55.798 56.400 -0.028 0.000 0.766 106 E CB 2.544 32.227 29.700 -0.027 0.000 1.142 106 E HN -0.105 nan 8.360 nan 0.000 0.408 110 Q N 0.605 120.407 119.800 0.003 0.000 2.488 110 Q HA -0.029 4.311 4.340 0.001 0.000 0.211 110 Q C 0.791 176.825 176.000 0.056 0.000 0.967 110 Q CA 1.325 57.142 55.803 0.024 0.000 0.926 110 Q CB -0.234 28.517 28.738 0.021 0.000 0.992 110 Q HN 0.609 nan 8.270 nan 0.000 0.506 111 E N 1.316 121.563 120.200 0.078 0.000 2.086 111 E HA -0.214 4.136 4.350 0.001 0.000 0.205 111 E C 1.998 178.749 176.600 0.251 0.000 1.027 111 E CA 2.128 58.642 56.400 0.189 0.000 0.830 111 E CB -0.383 29.490 29.700 0.289 0.000 0.751 111 E HN 0.250 nan 8.360 nan 0.000 0.456 112 V N 0.233 120.248 119.914 0.169 0.000 2.282 112 V HA -0.369 3.752 4.120 0.001 0.000 0.249 112 V C 2.503 178.678 176.094 0.136 0.000 1.057 112 V CA 1.928 64.326 62.300 0.164 0.000 1.032 112 V CB -0.695 31.139 31.823 0.018 0.000 0.645 112 V HN 0.588 nan 8.190 nan 0.000 0.447 113 C N -0.194 119.160 119.300 0.089 0.000 2.440 113 C HA -0.081 4.380 4.460 0.001 0.000 0.278 113 C C 2.589 177.623 174.990 0.073 0.000 1.295 113 C CA 0.440 59.501 59.018 0.071 0.000 1.738 113 C CB -1.072 26.698 27.740 0.050 0.000 1.987 113 C HN 0.506 nan 8.230 nan 0.000 0.492 114 I N 1.329 121.947 120.570 0.080 0.000 2.163 114 I HA -0.148 4.023 4.170 0.001 0.000 0.243 114 I C 2.295 178.450 176.117 0.064 0.000 1.085 114 I CA 1.750 63.089 61.300 0.066 0.000 1.347 114 I CB -1.389 36.648 38.000 0.062 0.000 1.044 114 I HN 0.377 nan 8.210 nan 0.000 0.408 115 L N 0.126 121.396 121.223 0.078 0.000 2.622 115 L HA -0.022 4.319 4.340 0.001 0.000 0.233 115 L C 1.218 178.133 176.870 0.074 0.000 1.156 115 L CA 0.197 55.073 54.840 0.059 0.000 0.866 115 L CB -0.450 41.631 42.059 0.038 0.000 0.980 115 L HN 0.290 nan 8.230 nan 0.000 0.448 116 S N -0.579 115.167 115.700 0.077 0.000 3.587 116 S HA -0.178 4.293 4.470 0.001 0.000 0.337 116 S C 0.324 174.972 174.600 0.081 0.000 1.119 116 S CA 0.404 58.648 58.200 0.073 0.000 0.976 116 S CB -0.711 62.529 63.200 0.066 0.000 0.922 116 S HN 0.599 nan 8.310 nan 0.000 0.503 117 A N -0.144 122.733 122.820 0.094 0.000 2.309 117 A HA 0.776 5.096 4.320 0.001 0.000 0.317 117 A C 0.670 178.312 177.584 0.097 0.000 1.134 117 A CA -0.257 51.839 52.037 0.098 0.000 0.866 117 A CB 0.752 19.819 19.000 0.111 0.000 1.329 117 A HN 0.322 nan 8.150 nan 0.000 0.477 118 D N -1.107 119.359 120.400 0.110 0.000 2.431 118 D HA 0.226 4.866 4.640 0.001 0.000 0.235 118 D C -0.029 176.301 176.300 0.050 0.000 0.980 118 D CA 1.189 55.272 54.000 0.139 0.000 0.912 118 D CB 0.710 41.694 40.800 0.307 0.000 1.056 118 D HN 0.190 nan 8.370 nan 0.000 0.494 119 V N 0.907 120.821 119.914 -0.001 0.000 2.962 119 V HA 0.370 4.491 4.120 0.001 0.000 0.313 119 V C -0.546 175.468 176.094 -0.134 0.000 1.099 119 V CA -0.820 61.399 62.300 -0.135 0.000 0.971 119 V CB 3.161 34.836 31.823 -0.246 0.000 1.028 119 V HN -0.251 nan 8.190 nan 0.000 0.430 120 V N 3.834 123.637 119.914 -0.186 0.000 2.378 120 V HA 0.443 4.563 4.120 0.001 0.000 0.288 120 V C -0.371 175.610 176.094 -0.189 0.000 1.016 120 V CA -0.542 61.655 62.300 -0.172 0.000 0.840 120 V CB 1.744 33.416 31.823 -0.252 0.000 0.994 120 V HN 0.568 nan 8.190 nan 0.000 0.431 121 V N 4.404 124.199 119.914 -0.199 0.000 2.347 121 V HA 0.573 4.693 4.120 0.001 0.000 0.280 121 V C 0.894 176.964 176.094 -0.039 0.000 1.021 121 V CA -0.354 61.858 62.300 -0.148 0.000 0.847 121 V CB 1.642 33.365 31.823 -0.166 0.000 0.990 121 V HN 0.925 nan 8.190 nan 0.000 0.444 122 G N 4.629 113.403 108.800 -0.042 0.000 2.355 122 G HA2 0.492 4.453 3.960 0.001 0.000 0.276 122 G HA3 0.492 4.453 3.960 0.001 0.000 0.276 122 G C 0.316 175.225 174.900 0.016 0.000 1.198 122 G CA -0.373 44.728 45.100 0.001 0.000 0.876 122 G HN 0.958 nan 8.290 nan 0.000 0.478 123 I N 0.680 121.293 120.570 0.072 0.000 3.762 123 I HA 0.544 4.714 4.170 0.001 0.000 0.333 123 I C 1.121 177.427 176.117 0.315 0.000 1.566 123 I CA -0.752 60.581 61.300 0.056 0.000 1.129 123 I CB 0.345 38.232 38.000 -0.189 0.000 1.218 123 I HN 0.378 nan 8.210 nan 0.000 0.456 124 A N 1.364 124.282 122.820 0.163 0.000 2.387 124 A HA 0.670 4.991 4.320 0.001 0.000 0.251 124 A C 1.349 178.703 177.584 -0.383 0.000 1.113 124 A CA 0.507 52.542 52.037 -0.004 0.000 0.794 124 A CB 0.055 19.011 19.000 -0.074 0.000 1.069 124 A HN 0.593 nan 8.150 nan 0.000 0.506 125 A N -0.191 122.002 122.820 -1.046 0.000 2.845 125 A HA 0.385 4.705 4.320 0.001 0.000 0.232 125 A C 2.154 179.260 177.584 -0.797 0.000 1.378 125 A CA 1.164 52.479 52.037 -1.204 0.000 1.130 125 A CB -1.582 16.798 19.000 -1.034 0.000 1.412 125 A HN 2.618 nan 8.150 nan 0.000 0.673 126 G N -1.683 106.759 108.800 -0.597 0.000 2.340 126 G HA2 -0.383 3.578 3.960 0.001 0.000 0.302 126 G HA3 -0.383 3.578 3.960 0.001 0.000 0.302 126 G C 0.828 175.639 174.900 -0.149 0.000 1.027 126 G CA 1.512 46.504 45.100 -0.179 0.000 0.695 126 G HN 1.975 nan 8.290 nan 0.000 0.541 127 c N -1.027 117.440 118.600 -0.221 0.000 2.657 127 c HA 0.530 5.101 4.570 0.001 0.000 0.420 127 c C -1.338 172.685 174.090 -0.112 0.000 1.323 127 c CA -2.386 53.850 56.329 -0.155 0.000 1.894 127 c CB 0.480 42.886 42.510 -0.173 0.000 2.681 127 c HN 0.304 nan 8.230 nan 0.000 0.613 128 P HA 0.096 nan 4.420 nan 0.000 0.263 128 P C -0.121 177.137 177.300 -0.069 0.000 1.276 128 P CA 0.659 63.722 63.100 -0.060 0.000 0.986 128 P CB -0.086 31.589 31.700 -0.041 0.000 1.105 129 N N 2.579 121.233 118.700 -0.078 0.000 2.470 129 N HA 0.096 4.836 4.740 0.001 0.000 0.268 129 N C 1.223 176.693 175.510 -0.066 0.000 1.136 129 N CA 0.028 53.029 53.050 -0.082 0.000 0.961 129 N CB 1.092 39.524 38.487 -0.092 0.000 1.067 129 N HN 0.214 nan 8.380 nan 0.000 0.468 130 A N 4.503 127.283 122.820 -0.067 0.000 1.968 130 A HA -0.015 4.306 4.320 0.001 0.000 0.217 130 A C 1.924 179.476 177.584 -0.053 0.000 1.169 130 A CA 0.929 52.933 52.037 -0.056 0.000 0.638 130 A CB -0.118 18.846 19.000 -0.060 0.000 0.812 130 A HN 0.741 nan 8.150 nan 0.000 0.446 131 L N -1.633 119.553 121.223 -0.062 0.000 2.592 131 L HA 0.113 4.453 4.340 0.001 0.000 0.227 131 L C 0.153 176.993 176.870 -0.051 0.000 1.127 131 L CA 0.110 54.917 54.840 -0.055 0.000 0.884 131 L CB -0.154 41.865 42.059 -0.067 0.000 1.065 131 L HN 0.306 nan 8.230 nan 0.000 0.457 132 K N 0.618 120.985 120.400 -0.055 0.000 3.096 132 K HA -0.170 4.150 4.320 0.001 0.000 0.266 132 K C 0.480 177.049 176.600 -0.052 0.000 1.043 132 K CA 0.330 56.587 56.287 -0.049 0.000 0.758 132 K CB -1.864 30.614 32.500 -0.036 0.000 1.260 132 K HN 0.561 nan 8.250 nan 0.000 0.481 133 G N 0.408 109.169 108.800 -0.066 0.000 3.122 133 G HA2 0.510 4.471 3.960 0.001 0.000 0.180 133 G HA3 0.510 4.471 3.960 0.001 0.000 0.180 133 G C -0.895 173.951 174.900 -0.089 0.000 1.279 133 G CA -0.762 44.296 45.100 -0.070 0.000 0.987 133 G HN 0.040 nan 8.290 nan 0.000 0.589 134 K N 0.354 120.694 120.400 -0.100 0.000 2.098 134 K HA 0.485 4.806 4.320 0.001 0.000 0.258 134 K C 0.293 176.799 176.600 -0.158 0.000 0.973 134 K CA -0.377 55.835 56.287 -0.126 0.000 0.898 134 K CB 1.494 33.925 32.500 -0.114 0.000 1.057 134 K HN 0.636 nan 8.250 nan 0.000 0.447 135 T N -1.880 112.563 114.554 -0.185 0.000 2.813 135 T HA 0.041 4.391 4.350 0.001 0.000 0.297 135 T C 1.563 176.106 174.700 -0.261 0.000 1.036 135 T CA -0.886 61.091 62.100 -0.204 0.000 1.044 135 T CB 0.772 69.519 68.868 -0.202 0.000 0.993 135 T HN 0.196 nan 8.240 nan 0.000 0.535 136 V N 1.558 121.286 119.914 -0.310 0.000 2.252 136 V HA -0.166 3.954 4.120 0.001 0.000 0.249 136 V C 2.633 178.308 176.094 -0.697 0.000 1.056 136 V CA 1.724 63.695 62.300 -0.548 0.000 1.022 136 V CB -1.065 30.460 31.823 -0.497 0.000 0.641 136 V HN 0.798 nan 8.190 nan 0.000 0.445 137 L N 0.176 121.174 121.223 -0.375 0.000 1.978 137 L HA -0.291 4.050 4.340 0.001 0.000 0.218 137 L C 2.616 179.425 176.870 -0.102 0.000 1.075 137 L CA 2.567 57.323 54.840 -0.140 0.000 0.767 137 L CB -0.985 41.091 42.059 0.028 0.000 0.890 137 L HN 0.493 nan 8.230 nan 0.000 0.434 138 E N -0.512 119.598 120.200 -0.151 0.000 2.130 138 E HA -0.257 4.093 4.350 0.001 0.000 0.196 138 E C 1.871 178.426 176.600 -0.074 0.000 0.998 138 E CA 1.451 57.785 56.400 -0.110 0.000 0.806 138 E CB -0.047 29.558 29.700 -0.158 0.000 0.738 138 E HN 0.539 nan 8.360 nan 0.000 0.459 139 N N 0.069 118.672 118.700 -0.162 0.000 2.080 139 N HA -0.125 4.616 4.740 0.001 0.000 0.189 139 N C 1.578 177.115 175.510 0.045 0.000 1.036 139 N CA 0.941 53.924 53.050 -0.112 0.000 0.846 139 N CB -0.360 37.999 38.487 -0.214 0.000 1.015 139 N HN 0.086 nan 8.380 nan 0.000 0.423 140 F N 1.124 121.051 119.950 -0.039 0.000 2.161 140 F HA -0.101 4.426 4.527 0.001 0.000 0.300 140 F C 2.429 178.237 175.800 0.014 0.000 1.089 140 F CA 0.349 58.332 58.000 -0.029 0.000 1.282 140 F CB -1.177 37.776 39.000 -0.078 0.000 1.010 140 F HN -0.160 nan 8.300 nan 0.000 0.485 141 V N -0.001 120.046 119.914 0.223 0.000 2.307 141 V HA -0.269 3.851 4.120 0.001 0.000 0.245 141 V C 2.371 178.537 176.094 0.119 0.000 1.045 141 V CA 2.009 64.410 62.300 0.169 0.000 1.024 141 V CB -0.721 31.207 31.823 0.176 0.000 0.651 141 V HN 0.265 nan 8.190 nan 0.000 0.449 142 E N 1.006 121.261 120.200 0.092 0.000 2.085 142 E HA -0.277 4.073 4.350 0.001 0.000 0.194 142 E C 1.917 178.555 176.600 0.062 0.000 0.994 142 E CA 1.907 58.346 56.400 0.065 0.000 0.801 142 E CB -0.276 29.448 29.700 0.039 0.000 0.743 142 E HN 0.664 nan 8.360 nan 0.000 0.453 143 E N -0.271 119.977 120.200 0.080 0.000 2.511 143 E HA -0.033 4.317 4.350 0.001 0.000 0.196 143 E C 0.054 176.679 176.600 0.041 0.000 1.066 143 E CA 0.361 56.800 56.400 0.065 0.000 0.871 143 E CB -0.055 29.699 29.700 0.091 0.000 0.863 143 E HN 0.284 nan 8.360 nan 0.000 0.520 144 N N -0.237 118.493 118.700 0.050 0.000 2.747 144 N HA -0.222 4.519 4.740 0.001 0.000 0.249 144 N C 0.119 175.614 175.510 -0.024 0.000 1.107 144 N CA 0.436 53.499 53.050 0.022 0.000 0.707 144 N CB -1.288 37.200 38.487 0.002 0.000 1.054 144 N HN 0.241 nan 8.380 nan 0.000 0.555 145 L N -1.044 120.182 121.223 0.004 0.000 2.095 145 L HA 0.170 4.511 4.340 0.001 0.000 0.204 145 L C 1.477 178.348 176.870 0.002 0.000 1.080 145 L CA 1.247 56.053 54.840 -0.056 0.000 0.759 145 L CB -0.243 41.806 42.059 -0.018 0.000 0.914 145 L HN 0.395 nan 8.230 nan 0.000 0.439 149 P HA 0.375 nan 4.420 nan 0.000 0.235 149 P C -0.671 176.899 177.300 0.450 0.000 1.765 149 P CA 0.363 63.699 63.100 0.394 0.000 1.034 149 P CB 0.142 32.124 31.700 0.470 0.000 1.984 150 V N 3.419 123.584 119.914 0.419 0.000 3.098 150 V HA 0.770 4.890 4.120 0.001 0.000 0.294 150 V C -1.968 174.355 176.094 0.381 0.000 1.351 150 V CA -0.976 61.536 62.300 0.354 0.000 0.999 150 V CB 1.740 33.692 31.823 0.214 0.000 1.104 150 V HN 0.181 nan 8.190 nan 0.000 0.438 151 F N 3.088 123.084 119.950 0.075 0.000 2.654 151 F HA 0.960 5.488 4.527 0.001 0.000 0.308 151 F C -0.641 175.090 175.800 -0.115 0.000 1.108 151 F CA -0.130 57.802 58.000 -0.113 0.000 0.957 151 F CB 1.603 40.409 39.000 -0.323 0.000 1.309 151 F HN 0.731 nan 8.300 nan 0.000 0.446 152 S N 1.899 117.489 115.700 -0.183 0.000 2.599 152 S HA 0.888 5.359 4.470 0.001 0.000 0.287 152 S C -1.325 173.100 174.600 -0.291 0.000 1.105 152 S CA -0.762 57.282 58.200 -0.259 0.000 0.899 152 S CB 1.977 65.033 63.200 -0.239 0.000 1.100 152 S HN 0.795 nan 8.310 nan 0.000 0.482 153 I N 2.389 122.768 120.570 -0.318 0.000 2.498 153 I HA 0.480 4.650 4.170 0.001 0.000 0.290 153 I C -0.963 174.940 176.117 -0.356 0.000 1.032 153 I CA -0.639 60.512 61.300 -0.249 0.000 1.073 153 I CB 2.078 40.096 38.000 0.030 0.000 1.251 153 I HN 1.006 nan 8.210 nan 0.000 0.426 154 H N 3.959 122.826 119.070 -0.339 0.000 2.717 154 H HA 0.639 5.196 4.556 0.001 0.000 0.366 154 H C -1.611 173.673 175.328 -0.073 0.000 1.132 154 H CA -0.632 55.281 56.048 -0.224 0.000 1.180 154 H CB 1.667 31.281 29.762 -0.245 0.000 1.678 154 H HN 0.550 nan 8.280 nan 0.000 0.537 155 H N 1.705 120.759 119.070 -0.027 0.000 3.012 155 H HA 0.725 5.281 4.556 0.001 0.000 0.367 155 H C -1.631 173.615 175.328 -0.137 0.000 1.211 155 H CA -0.469 55.501 56.048 -0.130 0.000 1.139 155 H CB 2.219 31.896 29.762 -0.143 0.000 1.838 155 H HN 1.034 nan 8.280 nan 0.000 0.550 156 A N 3.301 125.907 122.820 -0.357 0.000 2.574 156 A HA 0.542 4.862 4.320 0.001 0.000 0.297 156 A C -1.175 175.893 177.584 -0.860 0.000 1.062 156 A CA -0.787 50.865 52.037 -0.640 0.000 0.686 156 A CB 1.795 20.282 19.000 -0.854 0.000 1.285 156 A HN 0.668 nan 8.150 nan 0.000 0.403 157 R N 1.249 121.222 120.500 -0.878 0.000 2.338 157 R HA 0.572 4.913 4.340 0.001 0.000 0.317 157 R C -0.651 175.256 176.300 -0.655 0.000 0.968 157 R CA -0.239 55.426 56.100 -0.724 0.000 0.849 157 R CB 0.786 30.739 30.300 -0.578 0.000 1.128 157 R HN 0.710 nan 8.270 nan 0.000 0.448 158 F N 0.173 120.004 119.950 -0.198 0.000 2.394 158 F HA 0.195 4.722 4.527 0.001 0.000 0.269 158 F C 2.378 178.149 175.800 -0.049 0.000 1.012 158 F CA 0.302 58.232 58.000 -0.118 0.000 1.138 158 F CB -0.474 38.455 39.000 -0.118 0.000 1.140 158 F HN 0.670 nan 8.300 nan 0.000 0.623 159 G N 0.201 109.081 108.800 0.133 0.000 2.708 159 G HA2 -0.040 3.920 3.960 0.001 0.000 0.210 159 G HA3 -0.040 3.920 3.960 0.001 0.000 0.210 159 G C 0.278 175.288 174.900 0.184 0.000 1.141 159 G CA 0.143 45.321 45.100 0.131 0.000 0.788 159 G HN 0.268 nan 8.290 nan 0.000 0.531 160 E N -0.573 119.776 120.200 0.248 0.000 2.283 160 E HA 0.427 4.777 4.350 0.001 0.000 0.271 160 E C -0.947 175.886 176.600 0.387 0.000 1.031 160 E CA -0.514 56.099 56.400 0.356 0.000 0.868 160 E CB 1.145 31.113 29.700 0.446 0.000 1.094 160 E HN 0.383 nan 8.360 nan 0.000 0.401 161 H N 2.736 121.962 119.070 0.260 0.000 3.239 161 H HA 0.335 4.892 4.556 0.001 0.000 0.320 161 H C -1.570 173.778 175.328 0.034 0.000 1.074 161 H CA -0.731 55.345 56.048 0.047 0.000 1.553 161 H CB 0.271 30.084 29.762 0.084 0.000 1.752 161 H HN 0.480 nan 8.280 nan 0.000 0.513 162 F N 2.169 122.109 119.950 -0.016 0.000 2.877 162 F HA 0.819 5.347 4.527 0.001 0.000 0.319 162 F C -0.382 175.020 175.800 -0.663 0.000 1.174 162 F CA -0.115 57.604 58.000 -0.468 0.000 0.903 162 F CB 0.780 39.662 39.000 -0.196 0.000 1.357 162 F HN 0.553 nan 8.300 nan 0.000 0.472 163 G N -0.247 108.289 108.800 -0.440 0.000 2.529 163 G HA2 0.561 4.521 3.960 0.001 0.000 0.238 163 G HA3 0.561 4.521 3.960 0.001 0.000 0.238 163 G C -2.195 172.380 174.900 -0.541 0.000 1.207 163 G CA -0.797 44.023 45.100 -0.466 0.000 0.928 163 G HN 0.796 nan 8.290 nan 0.000 0.495 164 E N -0.714 119.007 120.200 -0.798 0.000 2.321 164 E HA 0.441 4.792 4.350 0.001 0.000 0.278 164 E C -1.411 174.897 176.600 -0.487 0.000 0.902 164 E CA -0.611 55.468 56.400 -0.535 0.000 0.758 164 E CB 3.187 32.669 29.700 -0.362 0.000 1.213 164 E HN 0.508 nan 8.360 nan 0.000 0.426 165 I N 3.323 123.662 120.570 -0.385 0.000 2.331 165 I HA 0.337 4.507 4.170 0.001 0.000 0.292 165 I C -1.296 174.533 176.117 -0.480 0.000 0.998 165 I CA -0.583 60.426 61.300 -0.485 0.000 1.267 165 I CB 0.379 37.938 38.000 -0.736 0.000 1.386 165 I HN 0.438 nan 8.210 nan 0.000 0.476 166 I N 8.541 128.834 120.570 -0.461 0.000 2.382 166 I HA 0.326 4.497 4.170 0.001 0.000 0.286 166 I C -0.691 175.233 176.117 -0.322 0.000 1.002 166 I CA -0.018 61.056 61.300 -0.377 0.000 1.135 166 I CB 1.046 38.818 38.000 -0.381 0.000 1.288 166 I HN 0.338 nan 8.210 nan 0.000 0.448 167 F N 4.004 123.923 119.950 -0.053 0.000 2.375 167 F HA 0.574 5.102 4.527 0.001 0.000 0.333 167 F C 1.470 177.301 175.800 0.052 0.000 1.104 167 F CA 0.281 58.313 58.000 0.054 0.000 1.149 167 F CB 1.502 40.526 39.000 0.039 0.000 1.190 167 F HN 0.692 nan 8.300 nan 0.000 0.533 168 G N 0.853 109.835 108.800 0.304 0.000 2.213 168 G HA2 0.148 4.109 3.960 0.001 0.000 0.236 168 G HA3 0.148 4.109 3.960 0.001 0.000 0.236 168 G C 0.254 175.229 174.900 0.125 0.000 0.991 168 G CA -0.155 45.070 45.100 0.208 0.000 0.629 168 G HN 1.598 nan 8.290 nan 0.000 0.517 169 G N -1.610 107.227 108.800 0.062 0.000 2.441 169 G HA2 0.577 4.537 3.960 0.001 0.000 0.222 169 G HA3 0.577 4.537 3.960 0.001 0.000 0.222 169 G C -0.923 173.888 174.900 -0.147 0.000 1.254 169 G CA 0.651 45.737 45.100 -0.023 0.000 0.959 169 G HN 1.351 nan 8.290 nan 0.000 0.474 170 S N 0.154 115.630 115.700 -0.375 0.000 2.526 170 S HA 0.587 5.058 4.470 0.001 0.000 0.293 170 S C -1.656 172.436 174.600 -0.847 0.000 1.092 170 S CA -0.462 57.388 58.200 -0.584 0.000 0.980 170 S CB 1.957 64.552 63.200 -1.008 0.000 1.048 170 S HN 0.671 nan 8.310 nan 0.000 0.483 171 D N 1.177 121.315 120.400 -0.437 0.000 2.380 171 D HA 0.262 4.902 4.640 0.001 0.000 0.230 171 D C 0.130 176.209 176.300 -0.368 0.000 1.154 171 D CA -0.608 53.233 54.000 -0.266 0.000 0.859 171 D CB 0.335 41.292 40.800 0.261 0.000 1.045 171 D HN 0.613 nan 8.370 nan 0.000 0.495 172 W N 3.000 124.211 121.300 -0.149 0.000 2.525 172 W HA -0.034 4.627 4.660 0.001 0.000 0.259 172 W C 1.927 178.324 176.519 -0.203 0.000 1.253 172 W CA -0.216 56.977 57.345 -0.254 0.000 1.262 172 W CB 0.071 29.414 29.460 -0.195 0.000 1.122 172 W HN 0.346 nan 8.180 nan 0.000 0.607 173 K N -0.475 119.930 120.400 0.008 0.000 2.281 173 K HA -0.182 4.139 4.320 0.001 0.000 0.203 173 K C 0.769 177.196 176.600 -0.288 0.000 1.046 173 K CA 1.174 57.372 56.287 -0.148 0.000 0.938 173 K CB -0.373 31.986 32.500 -0.235 0.000 0.737 173 K HN 0.289 nan 8.250 nan 0.000 0.458 174 Y N -0.520 119.689 120.300 -0.152 0.000 2.458 174 Y HA 0.123 4.673 4.550 0.001 0.000 0.256 174 Y C 0.037 175.819 175.900 -0.197 0.000 1.159 174 Y CA -0.400 57.592 58.100 -0.181 0.000 1.261 174 Y CB 0.832 39.182 38.460 -0.183 0.000 1.119 174 Y HN -0.280 nan 8.280 nan 0.000 0.524 175 V N 0.732 120.596 119.914 -0.083 0.000 2.417 175 V HA 0.194 4.315 4.120 0.001 0.000 0.291 175 V C -0.899 175.215 176.094 0.033 0.000 1.024 175 V CA -1.000 61.289 62.300 -0.018 0.000 0.861 175 V CB 1.786 33.590 31.823 -0.032 0.000 0.985 175 V HN 0.045 nan 8.190 nan 0.000 0.436 176 D N 3.801 124.242 120.400 0.069 0.000 2.454 176 D HA 0.594 5.235 4.640 0.001 0.000 0.225 176 D C 0.483 176.819 176.300 0.059 0.000 1.081 176 D CA 1.169 55.196 54.000 0.046 0.000 0.864 176 D CB 0.700 41.524 40.800 0.039 0.000 1.040 176 D HN 0.968 nan 8.370 nan 0.000 0.517 177 G N 3.054 111.871 108.800 0.028 0.000 2.466 177 G HA2 -0.212 3.749 3.960 0.001 0.000 0.218 177 G HA3 -0.212 3.749 3.960 0.001 0.000 0.218 177 G C -0.304 174.614 174.900 0.029 0.000 1.237 177 G CA -0.407 44.704 45.100 0.017 0.000 0.954 177 G HN 0.642 nan 8.290 nan 0.000 0.580 178 E N -0.298 119.919 120.200 0.028 0.000 2.392 178 E HA 0.414 4.765 4.350 0.001 0.000 0.264 178 E C -0.895 175.782 176.600 0.128 0.000 1.024 178 E CA -0.383 56.035 56.400 0.030 0.000 0.903 178 E CB 0.299 29.994 29.700 -0.008 0.000 0.963 178 E HN 0.419 nan 8.360 nan 0.000 0.432 179 F N 3.477 123.351 119.950 -0.127 0.000 2.402 179 F HA 0.232 4.760 4.527 0.001 0.000 0.355 179 F C -0.272 175.346 175.800 -0.302 0.000 1.123 179 F CA -0.615 57.283 58.000 -0.169 0.000 1.021 179 F CB 1.216 40.077 39.000 -0.231 0.000 1.160 179 F HN 0.330 nan 8.300 nan 0.000 0.451 180 T N 2.209 116.466 114.554 -0.495 0.000 2.794 180 T HA 0.481 4.831 4.350 0.001 0.000 0.280 180 T C -0.974 173.401 174.700 -0.542 0.000 0.987 180 T CA -0.568 61.321 62.100 -0.352 0.000 0.993 180 T CB 0.919 69.769 68.868 -0.030 0.000 0.939 180 T HN 0.360 nan 8.240 nan 0.000 0.449 181 Y N 1.231 121.453 120.300 -0.130 0.000 2.387 181 Y HA 0.625 5.175 4.550 0.001 0.000 0.330 181 Y C 0.200 176.041 175.900 -0.098 0.000 1.133 181 Y CA -1.162 56.844 58.100 -0.155 0.000 1.152 181 Y CB 1.604 40.019 38.460 -0.076 0.000 1.215 181 Y HN 0.624 nan 8.280 nan 0.000 0.466 182 V N 5.174 125.103 119.914 0.026 0.000 2.588 182 V HA 0.575 4.695 4.120 0.001 0.000 0.304 182 V C -2.494 173.628 176.094 0.046 0.000 1.042 182 V CA -2.838 59.474 62.300 0.021 0.000 0.877 182 V CB 1.975 33.770 31.823 -0.046 0.000 0.996 182 V HN 0.599 nan 8.190 nan 0.000 0.425 183 P HA 0.169 nan 4.420 nan 0.000 0.269 183 P C -0.382 176.989 177.300 0.120 0.000 1.209 183 P CA 0.036 63.179 63.100 0.071 0.000 0.776 183 P CB 0.717 32.450 31.700 0.054 0.000 0.876 184 L N 2.347 123.646 121.223 0.127 0.000 2.436 184 L HA 0.066 4.407 4.340 0.001 0.000 0.265 184 L C 2.185 179.126 176.870 0.118 0.000 1.168 184 L CA -0.592 54.353 54.840 0.174 0.000 0.815 184 L CB 0.364 42.546 42.059 0.204 0.000 1.109 184 L HN 0.172 nan 8.230 nan 0.000 0.462 185 V N 1.290 121.271 119.914 0.111 0.000 2.307 185 V HA -0.031 4.089 4.120 0.001 0.000 0.245 185 V C 1.012 177.132 176.094 0.043 0.000 1.045 185 V CA 1.818 64.152 62.300 0.057 0.000 1.024 185 V CB -0.614 31.221 31.823 0.020 0.000 0.651 185 V HN 0.983 nan 8.190 nan 0.000 0.449 186 G N -1.822 107.010 108.800 0.054 0.000 2.682 186 G HA2 0.353 4.314 3.960 0.001 0.000 0.303 186 G HA3 0.353 4.314 3.960 0.001 0.000 0.303 186 G C -0.742 174.204 174.900 0.077 0.000 1.341 186 G CA 0.059 45.186 45.100 0.046 0.000 0.784 186 G HN -0.018 nan 8.290 nan 0.000 0.497 187 D N -0.095 120.358 120.400 0.090 0.000 2.289 187 D HA 0.006 4.647 4.640 0.001 0.000 0.207 187 D C 1.726 178.115 176.300 0.148 0.000 0.966 187 D CA 1.314 55.437 54.000 0.205 0.000 0.868 187 D CB 0.177 41.110 40.800 0.221 0.000 0.943 187 D HN 0.497 nan 8.370 nan 0.000 0.514 188 D N -0.136 120.284 120.400 0.034 0.000 2.347 188 D HA -0.045 4.595 4.640 0.001 0.000 0.213 188 D C 0.473 176.708 176.300 -0.109 0.000 0.985 188 D CA 0.184 54.158 54.000 -0.044 0.000 0.879 188 D CB 0.015 40.798 40.800 -0.028 0.000 0.919 188 D HN 0.106 nan 8.370 nan 0.000 0.526 189 S N -2.214 113.425 115.700 -0.101 0.000 2.625 189 S HA 0.384 4.855 4.470 0.001 0.000 0.271 189 S C -0.797 173.778 174.600 -0.041 0.000 1.161 189 S CA -1.206 56.918 58.200 -0.126 0.000 0.820 189 S CB -0.054 63.118 63.200 -0.046 0.000 1.137 189 S HN 0.176 nan 8.310 nan 0.000 0.470 190 W N 1.341 122.746 121.300 0.174 0.000 3.377 190 W HA 0.273 4.934 4.660 0.001 0.000 0.277 190 W C 0.563 177.197 176.519 0.192 0.000 1.311 190 W CA -0.809 56.675 57.345 0.233 0.000 1.703 190 W CB 0.211 29.885 29.460 0.357 0.000 1.095 190 W HN 0.246 nan 8.180 nan 0.000 0.715 191 K N 1.620 122.164 120.400 0.239 0.000 2.368 191 K HA 0.181 4.501 4.320 0.001 0.000 0.282 191 K C -0.383 176.293 176.600 0.126 0.000 1.035 191 K CA -0.155 56.153 56.287 0.034 0.000 0.973 191 K CB 0.248 32.636 32.500 -0.186 0.000 0.957 191 K HN -0.043 nan 8.250 nan 0.000 0.474 192 F N -0.415 119.543 119.950 0.013 0.000 2.618 192 F HA 0.590 5.118 4.527 0.001 0.000 0.332 192 F C -0.158 175.638 175.800 -0.006 0.000 1.061 192 F CA -1.569 56.441 58.000 0.017 0.000 0.974 192 F CB 0.885 39.904 39.000 0.032 0.000 1.310 192 F HN 0.143 nan 8.300 nan 0.000 0.491 193 R N 1.531 122.132 120.500 0.169 0.000 2.312 193 R HA 0.598 4.938 4.340 0.001 0.000 0.311 193 R C -1.141 175.248 176.300 0.147 0.000 1.004 193 R CA -0.768 55.371 56.100 0.065 0.000 0.902 193 R CB 1.535 31.875 30.300 0.068 0.000 1.073 193 R HN 0.621 nan 8.270 nan 0.000 0.457 194 L N 2.055 123.306 121.223 0.047 0.000 2.357 194 L HA 0.190 4.531 4.340 0.001 0.000 0.273 194 L C 0.649 177.550 176.870 0.053 0.000 1.080 194 L CA -0.348 54.540 54.840 0.080 0.000 0.803 194 L CB 1.091 43.170 42.059 0.033 0.000 1.174 194 L HN 0.547 nan 8.230 nan 0.000 0.443 195 D N 1.073 121.507 120.400 0.056 0.000 2.347 195 D HA 0.230 4.871 4.640 0.001 0.000 0.213 195 D C 0.659 176.954 176.300 -0.009 0.000 0.985 195 D CA 0.625 54.641 54.000 0.026 0.000 0.879 195 D CB 0.724 41.545 40.800 0.034 0.000 0.919 195 D HN 0.703 nan 8.370 nan 0.000 0.526 196 G N -1.237 107.548 108.800 -0.025 0.000 2.339 196 G HA2 0.314 4.275 3.960 0.001 0.000 0.302 196 G HA3 0.314 4.275 3.960 0.001 0.000 0.302 196 G C -1.847 172.974 174.900 -0.132 0.000 1.425 196 G CA -0.798 44.252 45.100 -0.083 0.000 0.899 196 G HN -0.062 nan 8.290 nan 0.000 0.619 197 V N 0.946 120.729 119.914 -0.218 0.000 2.577 197 V HA 0.743 4.863 4.120 0.001 0.000 0.303 197 V C -0.211 175.704 176.094 -0.299 0.000 1.042 197 V CA -0.849 61.227 62.300 -0.372 0.000 0.872 197 V CB 1.722 33.231 31.823 -0.523 0.000 0.998 197 V HN 1.024 nan 8.190 nan 0.000 0.423 198 K N 3.915 124.132 120.400 -0.305 0.000 2.426 198 K HA 0.825 5.146 4.320 0.001 0.000 0.251 198 K C -1.319 175.139 176.600 -0.238 0.000 0.941 198 K CA -0.905 55.251 56.287 -0.219 0.000 0.808 198 K CB 3.159 35.575 32.500 -0.139 0.000 1.265 198 K HN 0.514 nan 8.250 nan 0.000 0.432 199 I N 1.860 122.314 120.570 -0.194 0.000 2.355 199 I HA 0.393 4.563 4.170 0.001 0.000 0.288 199 I C 0.605 176.667 176.117 -0.092 0.000 0.999 199 I CA 0.933 62.130 61.300 -0.172 0.000 1.163 199 I CB 0.799 38.674 38.000 -0.208 0.000 1.316 199 I HN 1.068 nan 8.210 nan 0.000 0.454 200 G N 6.175 114.942 108.800 -0.054 0.000 2.565 200 G HA2 -0.375 3.586 3.960 0.001 0.000 0.295 200 G HA3 -0.375 3.586 3.960 0.001 0.000 0.295 200 G C 0.573 175.450 174.900 -0.039 0.000 1.165 200 G CA 0.779 45.862 45.100 -0.028 0.000 0.977 200 G HN 0.582 nan 8.290 nan 0.000 0.546 201 D N 1.071 121.450 120.400 -0.036 0.000 2.366 201 D HA 0.273 4.913 4.640 0.001 0.000 0.205 201 D C 1.509 177.782 176.300 -0.045 0.000 1.022 201 D CA 1.281 55.259 54.000 -0.037 0.000 0.868 201 D CB 0.141 40.925 40.800 -0.026 0.000 0.953 201 D HN 0.716 nan 8.370 nan 0.000 0.514 202 T N -0.891 113.633 114.554 -0.051 0.000 2.780 202 T HA 0.352 4.702 4.350 0.001 0.000 0.294 202 T C 0.383 175.040 174.700 -0.073 0.000 0.949 202 T CA -0.683 61.386 62.100 -0.051 0.000 1.074 202 T CB 1.262 70.105 68.868 -0.041 0.000 0.910 202 T HN -0.239 nan 8.240 nan 0.000 0.501 203 T N 3.178 117.691 114.554 -0.067 0.000 2.870 203 T HA 0.283 4.633 4.350 0.001 0.000 0.300 203 T C 1.633 176.285 174.700 -0.079 0.000 0.989 203 T CA -0.294 61.754 62.100 -0.086 0.000 1.139 203 T CB 0.820 69.645 68.868 -0.072 0.000 0.920 203 T HN 0.761 nan 8.240 nan 0.000 0.537 204 V N 0.463 120.312 119.914 -0.108 0.000 3.307 204 V HA 0.676 4.796 4.120 0.001 0.000 0.244 204 V C 0.701 176.726 176.094 -0.115 0.000 1.196 204 V CA 0.141 62.405 62.300 -0.060 0.000 1.132 204 V CB -0.349 31.447 31.823 -0.046 0.000 0.875 204 V HN 0.848 nan 8.190 nan 0.000 0.468 205 A N 2.434 125.086 122.820 -0.280 0.000 2.343 205 A HA 0.900 5.220 4.320 0.001 0.000 0.316 205 A C -2.838 174.531 177.584 -0.357 0.000 1.104 205 A CA -1.881 49.774 52.037 -0.637 0.000 0.768 205 A CB 1.126 19.750 19.000 -0.626 0.000 1.213 205 A HN 0.280 nan 8.150 nan 0.000 0.456 206 P HA 0.355 nan 4.420 nan 0.000 0.274 206 P C 0.125 177.366 177.300 -0.098 0.000 1.256 206 P CA -0.069 62.949 63.100 -0.137 0.000 0.795 206 P CB 0.681 32.340 31.700 -0.070 0.000 1.038 207 A N 0.189 122.980 122.820 -0.049 0.000 2.498 207 A HA 0.504 4.824 4.320 0.001 0.000 0.239 207 A C 0.893 178.474 177.584 -0.006 0.000 1.068 207 A CA 0.972 52.997 52.037 -0.021 0.000 0.766 207 A CB -1.401 17.594 19.000 -0.008 0.000 1.003 207 A HN 0.958 nan 8.150 nan 0.000 0.497 211 Q N 0.901 120.712 119.800 0.018 0.000 2.256 211 Q HA 0.821 5.161 4.340 0.001 0.000 0.232 211 Q C -0.252 175.650 176.000 -0.163 0.000 0.965 211 Q CA -0.698 55.030 55.803 -0.124 0.000 0.908 211 Q CB 1.480 30.128 28.738 -0.151 0.000 1.209 211 Q HN 0.882 nan 8.270 nan 0.000 0.489 212 A N 1.335 123.836 122.820 -0.530 0.000 2.606 212 A HA 0.787 5.107 4.320 0.001 0.000 0.293 212 A C -1.778 175.362 177.584 -0.741 0.000 1.082 212 A CA -0.556 51.127 52.037 -0.590 0.000 0.685 212 A CB 1.405 19.952 19.000 -0.755 0.000 1.284 212 A HN 0.682 nan 8.150 nan 0.000 0.408 213 I N 1.113 121.469 120.570 -0.357 0.000 2.656 213 I HA 0.431 4.602 4.170 0.001 0.000 0.292 213 I C -1.335 174.814 176.117 0.055 0.000 1.144 213 I CA -1.015 60.246 61.300 -0.066 0.000 1.038 213 I CB 1.374 39.368 38.000 -0.011 0.000 1.244 213 I HN 0.545 nan 8.210 nan 0.000 0.420 214 I N 5.825 126.523 120.570 0.213 0.000 2.421 214 I HA 0.152 4.323 4.170 0.001 0.000 0.291 214 I C -0.202 176.043 176.117 0.212 0.000 1.089 214 I CA 0.379 61.779 61.300 0.166 0.000 1.354 214 I CB -0.032 38.095 38.000 0.211 0.000 1.413 214 I HN 0.470 nan 8.210 nan 0.000 0.513 215 D N 5.174 125.635 120.400 0.101 0.000 2.460 215 D HA 0.150 4.790 4.640 0.001 0.000 0.232 215 D C 1.239 177.480 176.300 -0.098 0.000 1.079 215 D CA -0.329 53.730 54.000 0.098 0.000 0.864 215 D CB 1.136 42.067 40.800 0.217 0.000 1.048 215 D HN 0.606 nan 8.370 nan 0.000 0.523 216 T N -0.525 113.921 114.554 -0.181 0.000 3.051 216 T HA -0.134 4.216 4.350 0.001 0.000 0.269 216 T C 1.640 176.042 174.700 -0.498 0.000 1.127 216 T CA 1.013 62.785 62.100 -0.547 0.000 1.107 216 T CB -0.095 68.507 68.868 -0.444 0.000 0.898 216 T HN 0.240 nan 8.240 nan 0.000 0.517 217 S N -0.426 115.097 115.700 -0.296 0.000 2.528 217 S HA 0.246 4.716 4.470 0.001 0.000 0.219 217 S C 0.541 174.935 174.600 -0.343 0.000 0.985 217 S CA -0.405 57.541 58.200 -0.424 0.000 0.914 217 S CB -0.176 62.789 63.200 -0.392 0.000 0.776 217 S HN 0.460 nan 8.310 nan 0.000 0.526 218 K N -0.031 120.231 120.400 -0.230 0.000 2.207 218 K HA 0.741 5.061 4.320 0.001 0.000 0.255 218 K C 0.485 177.022 176.600 -0.105 0.000 0.941 218 K CA 0.039 56.242 56.287 -0.139 0.000 0.825 218 K CB 1.709 34.161 32.500 -0.079 0.000 1.119 218 K HN 0.080 nan 8.250 nan 0.000 0.430 219 A N 2.844 125.657 122.820 -0.013 0.000 2.044 219 A HA 0.121 4.442 4.320 0.001 0.000 0.213 219 A C 0.721 178.398 177.584 0.155 0.000 1.169 219 A CA 0.600 52.687 52.037 0.084 0.000 0.724 219 A CB -0.369 18.713 19.000 0.137 0.000 0.840 219 A HN 0.624 nan 8.150 nan 0.000 0.463 220 I N -3.159 117.494 120.570 0.139 0.000 4.126 220 I HA 0.578 4.749 4.170 0.001 0.000 0.245 220 I C -0.185 175.918 176.117 -0.024 0.000 1.367 220 I CA -1.398 60.039 61.300 0.228 0.000 1.178 220 I CB 0.179 38.368 38.000 0.315 0.000 1.495 220 I HN -0.045 nan 8.210 nan 0.000 0.561 221 I N 1.093 121.699 120.570 0.060 0.000 2.509 221 I HA 0.551 4.722 4.170 0.001 0.000 0.293 221 I C -1.155 175.131 176.117 0.282 0.000 1.020 221 I CA -0.917 60.446 61.300 0.105 0.000 1.088 221 I CB 1.973 40.058 38.000 0.141 0.000 1.267 221 I HN 0.218 nan 8.210 nan 0.000 0.430 222 V N 4.327 124.426 119.914 0.308 0.000 2.680 222 V HA 0.924 5.045 4.120 0.001 0.000 0.309 222 V C 0.234 176.502 176.094 0.290 0.000 1.052 222 V CA -0.356 62.107 62.300 0.273 0.000 0.908 222 V CB 1.696 33.595 31.823 0.127 0.000 1.001 222 V HN 0.973 nan 8.190 nan 0.000 0.431 223 G N 3.647 112.498 108.800 0.086 0.000 2.645 223 G HA2 0.685 4.646 3.960 0.001 0.000 0.292 223 G HA3 0.685 4.646 3.960 0.001 0.000 0.292 223 G C -3.442 171.291 174.900 -0.277 0.000 1.415 223 G CA -1.359 43.523 45.100 -0.363 0.000 0.785 223 G HN 0.485 nan 8.290 nan 0.000 0.483 224 P HA 0.159 nan 4.420 nan 0.000 0.267 224 P C 0.684 177.822 177.300 -0.270 0.000 1.200 224 P CA -0.080 62.827 63.100 -0.321 0.000 0.772 224 P CB 1.115 32.530 31.700 -0.476 0.000 0.855 225 K N 2.867 123.139 120.400 -0.212 0.000 2.063 225 K HA -0.212 4.109 4.320 0.001 0.000 0.208 225 K C 1.830 178.332 176.600 -0.164 0.000 1.048 225 K CA 1.948 58.152 56.287 -0.139 0.000 0.928 225 K CB -0.635 31.797 32.500 -0.113 0.000 0.713 225 K HN 0.491 nan 8.250 nan 0.000 0.442 226 A N -0.403 122.230 122.820 -0.312 0.000 2.067 226 A HA -0.123 4.197 4.320 0.001 0.000 0.219 226 A C 1.291 178.799 177.584 -0.127 0.000 1.158 226 A CA 1.168 53.032 52.037 -0.289 0.000 0.661 226 A CB -0.394 18.349 19.000 -0.428 0.000 0.801 226 A HN 0.381 nan 8.150 nan 0.000 0.452 227 Y N -2.098 118.190 120.300 -0.019 0.000 2.559 227 Y HA 0.149 4.699 4.550 0.001 0.000 0.279 227 Y C 2.352 178.273 175.900 0.035 0.000 1.117 227 Y CA -0.051 58.066 58.100 0.028 0.000 1.263 227 Y CB -0.625 37.894 38.460 0.098 0.000 1.230 227 Y HN 0.022 nan 8.280 nan 0.000 0.528 228 V N 0.637 120.644 119.914 0.155 0.000 2.488 228 V HA -0.221 3.900 4.120 0.001 0.000 0.246 228 V C 1.688 177.825 176.094 0.071 0.000 1.046 228 V CA 1.764 64.143 62.300 0.132 0.000 1.053 228 V CB -0.721 31.201 31.823 0.165 0.000 0.679 228 V HN 0.439 nan 8.190 nan 0.000 0.458 229 N N 0.331 119.060 118.700 0.048 0.000 2.043 229 N HA -0.157 4.583 4.740 0.001 0.000 0.193 229 N C -0.762 174.762 175.510 0.024 0.000 1.037 229 N CA 1.620 54.691 53.050 0.035 0.000 0.851 229 N CB -0.873 37.624 38.487 0.016 0.000 1.027 229 N HN 0.407 nan 8.380 nan 0.000 0.422 230 P HA -0.135 nan 4.420 nan 0.000 0.216 230 P C 1.087 178.369 177.300 -0.030 0.000 1.150 230 P CA 1.040 64.143 63.100 0.005 0.000 0.843 230 P CB 0.014 31.726 31.700 0.019 0.000 0.787 231 I N -0.794 119.735 120.570 -0.068 0.000 2.179 231 I HA -0.268 3.903 4.170 0.001 0.000 0.242 231 I C 1.840 177.904 176.117 -0.088 0.000 1.088 231 I CA 1.713 62.912 61.300 -0.168 0.000 1.357 231 I CB -0.765 37.006 38.000 -0.381 0.000 1.051 231 I HN -0.009 nan 8.210 nan 0.000 0.409 232 N N 0.075 118.770 118.700 -0.008 0.000 2.331 232 N HA -0.129 4.612 4.740 0.001 0.000 0.180 232 N C 1.674 177.212 175.510 0.047 0.000 1.019 232 N CA 0.445 53.530 53.050 0.058 0.000 0.881 232 N CB 0.114 38.663 38.487 0.104 0.000 0.972 232 N HN 0.328 nan 8.380 nan 0.000 0.435 233 E N 1.320 121.535 120.200 0.025 0.000 2.051 233 E HA -0.148 4.202 4.350 0.001 0.000 0.192 233 E C 2.096 178.707 176.600 0.018 0.000 0.991 233 E CA 0.907 57.320 56.400 0.022 0.000 0.799 233 E CB -0.245 29.463 29.700 0.013 0.000 0.748 233 E HN 0.382 nan 8.360 nan 0.000 0.449 234 A N 1.310 124.131 122.820 0.002 0.000 1.933 234 A HA -0.127 4.194 4.320 0.001 0.000 0.218 234 A C 2.287 179.886 177.584 0.025 0.000 1.175 234 A CA 0.941 52.978 52.037 -0.000 0.000 0.628 234 A CB -0.629 18.353 19.000 -0.030 0.000 0.814 234 A HN 0.147 nan 8.150 nan 0.000 0.444 235 I N -0.976 119.619 120.570 0.042 0.000 2.361 235 I HA -0.091 4.079 4.170 0.001 0.000 0.251 235 I C 1.804 177.969 176.117 0.080 0.000 1.133 235 I CA 1.137 62.493 61.300 0.094 0.000 1.413 235 I CB -0.269 37.819 38.000 0.146 0.000 1.073 235 I HN 0.518 nan 8.210 nan 0.000 0.424 236 G N 0.975 109.813 108.800 0.062 0.000 2.137 236 G HA2 -0.265 3.695 3.960 0.001 0.000 0.237 236 G HA3 -0.265 3.695 3.960 0.001 0.000 0.237 236 G C 0.326 175.264 174.900 0.062 0.000 1.002 236 G CA 0.060 45.192 45.100 0.053 0.000 0.702 236 G HN 0.533 nan 8.290 nan 0.000 0.515 237 c N -0.582 118.065 118.600 0.080 0.000 2.459 237 c HA 0.834 5.404 4.570 0.001 0.000 0.374 237 c C 0.843 174.979 174.090 0.077 0.000 1.241 237 c CA -1.263 55.119 56.329 0.089 0.000 2.352 237 c CB 1.381 43.966 42.510 0.124 0.000 2.490 237 c HN 0.639 nan 8.230 nan 0.000 0.583 238 V N 3.753 123.710 119.914 0.072 0.000 2.383 238 V HA 0.304 4.424 4.120 0.001 0.000 0.275 238 V C 0.416 176.546 176.094 0.060 0.000 1.036 238 V CA -0.257 62.078 62.300 0.057 0.000 0.889 238 V CB 1.039 32.889 31.823 0.046 0.000 0.985 238 V HN 0.858 nan 8.190 nan 0.000 0.459 239 V N 4.765 124.711 119.914 0.053 0.000 2.637 239 V HA 0.266 4.386 4.120 0.001 0.000 0.296 239 V C 0.237 176.352 176.094 0.036 0.000 1.046 239 V CA 0.106 62.436 62.300 0.050 0.000 1.066 239 V CB 1.073 32.923 31.823 0.045 0.000 0.968 239 V HN 0.991 nan 8.190 nan 0.000 0.483 240 E N 2.939 123.157 120.200 0.030 0.000 2.304 240 E HA 0.425 4.775 4.350 0.001 0.000 0.277 240 E C -1.138 175.467 176.600 0.009 0.000 0.898 240 E CA -0.897 55.513 56.400 0.017 0.000 0.764 240 E CB 1.566 31.274 29.700 0.013 0.000 1.216 240 E HN 0.773 nan 8.360 nan 0.000 0.419 241 K N 3.864 124.268 120.400 0.007 0.000 2.234 241 K HA 0.410 4.730 4.320 0.001 0.000 0.277 241 K C 0.075 176.674 176.600 -0.003 0.000 1.038 241 K CA -0.948 55.340 56.287 0.003 0.000 0.888 241 K CB 1.220 33.723 32.500 0.005 0.000 1.091 241 K HN 0.507 nan 8.250 nan 0.000 0.467 242 R N 1.437 121.922 120.500 -0.024 0.000 2.356 242 R HA -0.231 4.110 4.340 0.001 0.000 0.320 242 R C -0.799 175.488 176.300 -0.022 0.000 0.972 242 R CA 0.602 56.686 56.100 -0.026 0.000 1.065 242 R CB 0.039 30.315 30.300 -0.041 0.000 0.855 242 R HN 0.720 nan 8.270 nan 0.000 0.429 243 R N 0.016 120.508 120.500 -0.013 0.000 2.393 243 R HA 0.597 4.938 4.340 0.001 0.000 0.310 243 R C -0.590 175.710 176.300 -0.000 0.000 0.968 243 R CA -0.768 55.332 56.100 0.000 0.000 0.867 243 R CB 1.301 31.612 30.300 0.018 0.000 1.124 243 R HN 0.608 nan 8.270 nan 0.000 0.450 244 I N 1.635 122.206 120.570 0.002 0.000 2.656 244 I HA 0.204 4.374 4.170 0.001 0.000 0.292 244 I C -1.161 174.995 176.117 0.064 0.000 1.144 244 I CA -0.696 60.605 61.300 0.002 0.000 1.038 244 I CB 2.002 39.933 38.000 -0.115 0.000 1.244 244 I HN 0.669 nan 8.210 nan 0.000 0.420 245 c N 8.084 126.766 118.600 0.137 0.000 2.125 245 c HA 0.371 4.941 4.570 0.001 0.000 0.355 245 c C 0.437 174.633 174.090 0.178 0.000 1.047 245 c CA -0.592 55.827 56.329 0.149 0.000 1.501 245 c CB -1.139 41.474 42.510 0.172 0.000 1.783 245 c HN 0.642 nan 8.230 nan 0.000 0.455 246 K N 2.893 123.371 120.400 0.130 0.000 2.382 246 K HA 0.435 4.755 4.320 0.001 0.000 0.275 246 K C -0.621 176.051 176.600 0.120 0.000 1.009 246 K CA 0.053 56.421 56.287 0.135 0.000 0.970 246 K CB 0.851 33.402 32.500 0.085 0.000 0.934 246 K HN 0.532 nan 8.250 nan 0.000 0.479 247 L N 1.663 122.958 121.223 0.120 0.000 2.472 247 L HA 0.215 4.556 4.340 0.001 0.000 0.260 247 L C -1.129 175.779 176.870 0.064 0.000 0.963 247 L CA -0.586 54.306 54.840 0.087 0.000 0.829 247 L CB 2.000 44.113 42.059 0.090 0.000 1.348 247 L HN 0.545 nan 8.230 nan 0.000 0.408 248 D N 2.576 123.003 120.400 0.045 0.000 2.401 248 D HA 0.029 4.670 4.640 0.001 0.000 0.254 248 D C 0.881 177.190 176.300 0.016 0.000 1.192 248 D CA 0.108 54.126 54.000 0.030 0.000 0.885 248 D CB 1.360 42.174 40.800 0.023 0.000 1.147 248 D HN 0.769 nan 8.370 nan 0.000 0.478 249 c N 2.380 120.986 118.600 0.010 0.000 2.410 249 c HA -0.152 4.418 4.570 0.001 0.000 0.281 249 c C 2.678 176.753 174.090 -0.024 0.000 1.318 249 c CA 1.223 57.545 56.329 -0.011 0.000 1.776 249 c CB -1.236 41.269 42.510 -0.008 0.000 1.942 249 c HN 0.771 nan 8.230 nan 0.000 0.508 250 S N 0.356 116.048 115.700 -0.014 0.000 2.507 250 S HA -0.081 4.390 4.470 0.001 0.000 0.235 250 S C 1.450 176.037 174.600 -0.023 0.000 0.988 250 S CA 0.958 59.147 58.200 -0.019 0.000 0.944 250 S CB -0.475 62.719 63.200 -0.010 0.000 0.762 250 S HN 0.690 nan 8.310 nan 0.000 0.526 251 K N 0.533 120.922 120.400 -0.018 0.000 2.459 251 K HA 0.291 4.611 4.320 0.001 0.000 0.193 251 K C 1.478 178.057 176.600 -0.034 0.000 1.030 251 K CA 0.189 56.467 56.287 -0.015 0.000 1.026 251 K CB -0.250 32.253 32.500 0.005 0.000 0.809 251 K HN 0.435 nan 8.250 nan 0.000 0.504 252 I N 1.757 122.289 120.570 -0.063 0.000 2.091 252 I HA -0.263 3.907 4.170 0.001 0.000 0.239 252 I C -0.931 175.113 176.117 -0.122 0.000 1.061 252 I CA 1.578 62.808 61.300 -0.117 0.000 1.317 252 I CB -1.104 36.804 38.000 -0.154 0.000 1.031 252 I HN 0.065 nan 8.210 nan 0.000 0.401 253 P HA -0.109 nan 4.420 nan 0.000 0.216 253 P C 1.581 178.844 177.300 -0.063 0.000 1.150 253 P CA 1.414 64.459 63.100 -0.091 0.000 0.837 253 P CB -0.040 31.618 31.700 -0.070 0.000 0.786 254 S N -0.879 114.796 115.700 -0.042 0.000 2.469 254 S HA -0.035 4.435 4.470 0.001 0.000 0.238 254 S C 0.886 175.484 174.600 -0.004 0.000 0.998 254 S CA 0.617 58.805 58.200 -0.019 0.000 0.957 254 S CB -0.770 62.425 63.200 -0.010 0.000 0.764 254 S HN 0.110 nan 8.310 nan 0.000 0.514 255 L N 2.917 124.137 121.223 -0.005 0.000 2.334 255 L HA 0.368 4.708 4.340 0.001 0.000 0.277 255 L C -2.031 174.882 176.870 0.070 0.000 1.075 255 L CA -2.129 52.741 54.840 0.050 0.000 0.804 255 L CB 0.410 42.525 42.059 0.092 0.000 1.174 255 L HN -0.003 nan 8.230 nan 0.000 0.438 256 P HA 0.179 nan 4.420 nan 0.000 0.276 256 P C -1.230 176.195 177.300 0.208 0.000 1.244 256 P CA -0.639 62.522 63.100 0.101 0.000 0.801 256 P CB 0.766 32.499 31.700 0.055 0.000 1.006 257 D N -0.228 120.272 120.400 0.167 0.000 2.382 257 D HA 0.162 4.802 4.640 0.001 0.000 0.240 257 D C -0.046 176.337 176.300 0.137 0.000 1.146 257 D CA 0.074 54.222 54.000 0.247 0.000 0.897 257 D CB 0.366 41.262 40.800 0.160 0.000 1.197 257 D HN -0.035 nan 8.370 nan 0.000 0.432 258 V N 1.493 121.488 119.914 0.135 0.000 2.481 258 V HA 0.362 4.482 4.120 0.001 0.000 0.286 258 V C 0.319 176.395 176.094 -0.030 0.000 1.042 258 V CA -0.218 62.020 62.300 -0.104 0.000 0.928 258 V CB 1.804 33.472 31.823 -0.258 0.000 0.986 258 V HN 0.520 nan 8.190 nan 0.000 0.462 259 T N 5.323 119.762 114.554 -0.193 0.000 2.809 259 T HA 0.544 4.895 4.350 0.001 0.000 0.284 259 T C -0.717 173.817 174.700 -0.276 0.000 0.992 259 T CA -0.103 61.937 62.100 -0.100 0.000 0.957 259 T CB 0.569 69.406 68.868 -0.052 0.000 0.942 259 T HN 0.282 nan 8.240 nan 0.000 0.439 260 F N 2.386 122.374 119.950 0.064 0.000 2.391 260 F HA 0.391 4.918 4.527 0.001 0.000 0.359 260 F C 0.411 176.242 175.800 0.052 0.000 1.122 260 F CA -0.927 57.066 58.000 -0.012 0.000 1.120 260 F CB 0.956 39.926 39.000 -0.050 0.000 1.142 260 F HN 0.217 nan 8.300 nan 0.000 0.483 261 V N 6.148 126.146 119.914 0.139 0.000 2.372 261 V HA 0.225 4.346 4.120 0.001 0.000 0.261 261 V C 0.158 176.341 176.094 0.147 0.000 1.055 261 V CA -0.350 62.021 62.300 0.119 0.000 0.930 261 V CB 0.177 32.021 31.823 0.036 0.000 1.031 261 V HN 0.516 nan 8.190 nan 0.000 0.479 262 I N 4.515 125.208 120.570 0.204 0.000 2.382 262 I HA 0.390 4.560 4.170 0.001 0.000 0.286 262 I C 0.688 176.887 176.117 0.136 0.000 1.002 262 I CA -0.591 60.789 61.300 0.133 0.000 1.135 262 I CB 1.184 39.127 38.000 -0.096 0.000 1.288 262 I HN 0.623 nan 8.210 nan 0.000 0.448 263 N N 5.360 124.120 118.700 0.099 0.000 2.699 263 N HA -0.220 4.521 4.740 0.001 0.000 0.256 263 N C 0.865 176.414 175.510 0.065 0.000 0.993 263 N CA 1.362 54.459 53.050 0.078 0.000 0.759 263 N CB -0.629 37.901 38.487 0.071 0.000 0.906 263 N HN 1.110 nan 8.380 nan 0.000 0.541 264 G N -0.991 107.842 108.800 0.055 0.000 2.159 264 G HA2 -0.352 3.608 3.960 0.001 0.000 0.256 264 G HA3 -0.352 3.608 3.960 0.001 0.000 0.256 264 G C 0.068 174.971 174.900 0.006 0.000 0.977 264 G CA 0.545 45.661 45.100 0.026 0.000 0.652 264 G HN 0.808 nan 8.290 nan 0.000 0.531 265 R N 0.111 120.625 120.500 0.022 0.000 2.637 265 R HA 0.518 4.858 4.340 0.001 0.000 0.291 265 R C -0.749 175.497 176.300 -0.092 0.000 0.963 265 R CA -0.884 55.168 56.100 -0.080 0.000 0.901 265 R CB 0.507 30.717 30.300 -0.150 0.000 1.160 265 R HN 0.062 nan 8.270 nan 0.000 0.457 266 N N 3.785 122.372 118.700 -0.189 0.000 2.411 266 N HA 0.135 4.876 4.740 0.001 0.000 0.259 266 N C -1.375 173.959 175.510 -0.293 0.000 1.103 266 N CA 0.231 53.202 53.050 -0.132 0.000 0.954 266 N CB 0.463 38.896 38.487 -0.091 0.000 1.085 266 N HN 0.388 nan 8.380 nan 0.000 0.485 267 F N 2.412 122.320 119.950 -0.071 0.000 2.291 267 F HA 0.207 4.735 4.527 0.001 0.000 0.368 267 F C 0.902 176.759 175.800 0.095 0.000 1.085 267 F CA -1.085 56.814 58.000 -0.169 0.000 1.165 267 F CB 0.350 39.108 39.000 -0.403 0.000 1.429 267 F HN 0.317 nan 8.300 nan 0.000 0.503 268 N N 3.849 122.710 118.700 0.267 0.000 2.530 268 N HA 0.431 5.171 4.740 0.001 0.000 0.277 268 N C -0.806 174.973 175.510 0.450 0.000 1.168 268 N CA -0.198 53.030 53.050 0.297 0.000 0.979 268 N CB 2.029 40.621 38.487 0.176 0.000 1.141 268 N HN 0.459 nan 8.380 nan 0.000 0.459 269 I N 0.593 121.441 120.570 0.462 0.000 2.447 269 I HA 0.094 4.264 4.170 0.001 0.000 0.287 269 I C 0.529 176.930 176.117 0.474 0.000 1.023 269 I CA -0.761 60.867 61.300 0.547 0.000 1.083 269 I CB 1.793 40.271 38.000 0.795 0.000 1.245 269 I HN 0.554 nan 8.210 nan 0.000 0.434 270 S N 3.149 119.006 115.700 0.261 0.000 2.584 270 S HA 0.035 4.506 4.470 0.001 0.000 0.270 270 S C 1.547 175.939 174.600 -0.346 0.000 1.346 270 S CA 0.168 58.345 58.200 -0.039 0.000 1.018 270 S CB 0.902 63.926 63.200 -0.293 0.000 0.899 270 S HN 0.781 nan 8.310 nan 0.000 0.542 271 S N 2.926 118.273 115.700 -0.589 0.000 2.383 271 S HA -0.265 4.206 4.470 0.001 0.000 0.229 271 S C 1.788 175.861 174.600 -0.879 0.000 1.030 271 S CA 1.506 59.012 58.200 -1.158 0.000 1.002 271 S CB -0.877 61.975 63.200 -0.580 0.000 0.829 271 S HN 0.916 nan 8.310 nan 0.000 0.467 272 Q N -0.296 119.091 119.800 -0.690 0.000 2.364 272 Q HA -0.085 4.256 4.340 0.001 0.000 0.207 272 Q C 1.348 177.031 176.000 -0.529 0.000 0.970 272 Q CA 1.287 56.724 55.803 -0.610 0.000 0.888 272 Q CB -0.595 27.758 28.738 -0.641 0.000 0.951 272 Q HN 0.713 nan 8.270 nan 0.000 0.469 273 Y N -0.508 119.612 120.300 -0.300 0.000 2.464 273 Y HA 0.030 4.580 4.550 0.001 0.000 0.288 273 Y C 1.925 177.503 175.900 -0.536 0.000 1.133 273 Y CA -0.138 57.830 58.100 -0.219 0.000 1.223 273 Y CB -0.673 37.782 38.460 -0.008 0.000 1.187 273 Y HN 0.303 nan 8.280 nan 0.000 0.539 274 Y N -0.805 119.261 120.300 -0.391 0.000 2.516 274 Y HA 0.261 4.811 4.550 0.001 0.000 0.291 274 Y C 0.313 175.874 175.900 -0.564 0.000 1.131 274 Y CA -0.710 56.892 58.100 -0.830 0.000 1.281 274 Y CB -0.480 37.884 38.460 -0.160 0.000 1.013 274 Y HN -0.190 nan 8.280 nan 0.000 0.554 275 I N 3.515 123.826 120.570 -0.432 0.000 2.342 275 I HA 0.173 4.343 4.170 0.001 0.000 0.291 275 I C -0.287 175.610 176.117 -0.368 0.000 1.010 275 I CA -0.781 60.344 61.300 -0.291 0.000 1.308 275 I CB 0.925 38.761 38.000 -0.272 0.000 1.400 275 I HN 0.234 nan 8.210 nan 0.000 0.488 276 Q N 5.624 125.128 119.800 -0.493 0.000 2.235 276 Q HA 0.409 4.749 4.340 0.001 0.000 0.250 276 Q C -0.489 175.166 176.000 -0.574 0.000 0.909 276 Q CA -0.387 55.035 55.803 -0.635 0.000 0.910 276 Q CB 2.102 30.200 28.738 -1.067 0.000 1.223 276 Q HN 0.527 nan 8.270 nan 0.000 0.432 277 Q N 2.015 121.654 119.800 -0.268 0.000 2.304 277 Q HA 0.457 4.797 4.340 0.001 0.000 0.270 277 Q C -1.474 174.555 176.000 0.048 0.000 1.035 277 Q CA -0.329 55.425 55.803 -0.082 0.000 0.781 277 Q CB 1.174 29.875 28.738 -0.061 0.000 1.261 277 Q HN 0.560 nan 8.270 nan 0.000 0.444 278 N N 2.621 121.407 118.700 0.144 0.000 2.504 278 N HA 0.524 5.264 4.740 0.001 0.000 0.280 278 N C -0.162 175.413 175.510 0.109 0.000 1.052 278 N CA 0.294 53.432 53.050 0.147 0.000 0.887 278 N CB 1.915 40.526 38.487 0.206 0.000 1.323 278 N HN 0.899 nan 8.380 nan 0.000 0.509 279 G N 2.423 111.269 108.800 0.076 0.000 2.591 279 G HA2 -0.408 3.553 3.960 0.001 0.000 0.298 279 G HA3 -0.408 3.553 3.960 0.001 0.000 0.298 279 G C 0.461 175.391 174.900 0.051 0.000 1.195 279 G CA 0.170 45.305 45.100 0.058 0.000 0.989 279 G HN 0.577 nan 8.290 nan 0.000 0.551 280 N N 0.929 119.659 118.700 0.050 0.000 2.398 280 N HA 0.122 4.862 4.740 0.001 0.000 0.188 280 N C 0.628 176.173 175.510 0.057 0.000 1.122 280 N CA 0.262 53.337 53.050 0.043 0.000 0.866 280 N CB 0.346 38.854 38.487 0.035 0.000 0.970 280 N HN 0.456 nan 8.380 nan 0.000 0.462 281 L N 1.500 122.774 121.223 0.085 0.000 2.272 281 L HA 0.340 4.681 4.340 0.001 0.000 0.289 281 L C -0.861 176.114 176.870 0.175 0.000 1.032 281 L CA -0.161 54.755 54.840 0.127 0.000 0.810 281 L CB 0.865 43.006 42.059 0.136 0.000 1.205 281 L HN -0.042 nan 8.230 nan 0.000 0.422 282 c N 5.285 123.973 118.600 0.148 0.000 2.411 282 c HA 0.769 5.340 4.570 0.001 0.000 0.330 282 c C -0.527 173.690 174.090 0.212 0.000 1.224 282 c CA -0.509 55.875 56.329 0.092 0.000 1.770 282 c CB 1.105 43.618 42.510 0.006 0.000 2.297 282 c HN 0.807 nan 8.230 nan 0.000 0.507 283 Y N -0.129 120.195 120.300 0.041 0.000 2.609 283 Y HA 0.642 5.193 4.550 0.001 0.000 0.336 283 Y C -0.251 175.702 175.900 0.089 0.000 1.129 283 Y CA -0.853 57.286 58.100 0.066 0.000 1.040 283 Y CB 0.480 38.978 38.460 0.064 0.000 1.310 283 Y HN 0.484 nan 8.280 nan 0.000 0.460 284 S N -0.006 115.851 115.700 0.262 0.000 2.568 284 S HA 0.350 4.821 4.470 0.001 0.000 0.282 284 S C 0.978 175.702 174.600 0.205 0.000 1.338 284 S CA 0.359 58.709 58.200 0.251 0.000 1.045 284 S CB 0.259 63.649 63.200 0.318 0.000 0.873 284 S HN 1.219 nan 8.310 nan 0.000 0.516 285 G N 3.203 112.061 108.800 0.097 0.000 3.337 285 G HA2 0.311 4.271 3.960 0.001 0.000 0.246 285 G HA3 0.311 4.271 3.960 0.001 0.000 0.246 285 G C -0.364 174.522 174.900 -0.022 0.000 1.131 285 G CA -0.298 44.806 45.100 0.007 0.000 0.773 285 G HN 0.569 nan 8.290 nan 0.000 0.544 286 F N 0.362 120.509 119.950 0.329 0.000 2.449 286 F HA 0.452 4.980 4.527 0.001 0.000 0.342 286 F C 0.223 176.162 175.800 0.231 0.000 1.127 286 F CA -0.948 57.236 58.000 0.307 0.000 0.975 286 F CB 2.110 41.263 39.000 0.255 0.000 1.146 286 F HN -0.074 nan 8.300 nan 0.000 0.444 287 Q N 6.443 126.457 119.800 0.356 0.000 2.333 287 Q HA 0.435 4.775 4.340 0.001 0.000 0.265 287 Q C -2.692 173.414 176.000 0.178 0.000 0.989 287 Q CA -2.211 53.727 55.803 0.225 0.000 0.842 287 Q CB 2.385 31.221 28.738 0.162 0.000 1.262 287 Q HN 0.246 nan 8.270 nan 0.000 0.451 291 H N 0.247 119.289 119.070 -0.048 0.000 2.549 291 H HA 0.430 4.987 4.556 0.001 0.000 0.279 291 H C 0.396 175.715 175.328 -0.015 0.000 1.018 291 H CA 0.922 56.953 56.048 -0.029 0.000 1.175 291 H CB 1.185 30.934 29.762 -0.022 0.000 1.485 291 H HN 0.295 nan 8.280 nan 0.000 0.543 298 H N -1.340 117.658 119.070 -0.119 0.000 2.771 298 H HA 0.542 5.099 4.556 0.001 0.000 0.367 298 H C -0.880 174.269 175.328 -0.298 0.000 1.172 298 H CA -0.578 55.358 56.048 -0.187 0.000 1.186 298 H CB 0.807 30.417 29.762 -0.252 0.000 1.790 298 H HN -0.305 nan 8.280 nan 0.000 0.556 299 F N 0.880 120.772 119.950 -0.096 0.000 2.410 299 F HA 0.233 4.761 4.527 0.001 0.000 0.348 299 F C -0.230 175.402 175.800 -0.280 0.000 1.106 299 F CA -0.394 57.545 58.000 -0.102 0.000 1.163 299 F CB 0.612 39.583 39.000 -0.048 0.000 1.129 299 F HN 0.317 nan 8.300 nan 0.000 0.516 300 F N 4.755 124.776 119.950 0.118 0.000 2.313 300 F HA 0.400 4.928 4.527 0.001 0.000 0.369 300 F C -0.002 175.793 175.800 -0.007 0.000 1.109 300 F CA -0.550 57.481 58.000 0.051 0.000 1.132 300 F CB 0.361 39.366 39.000 0.008 0.000 1.291 300 F HN 0.167 nan 8.300 nan 0.000 0.496 301 I N 3.479 124.042 120.570 -0.012 0.000 2.297 301 I HA 0.370 4.540 4.170 0.001 0.000 0.291 301 I C 0.882 176.880 176.117 -0.198 0.000 1.033 301 I CA -0.128 61.023 61.300 -0.248 0.000 1.253 301 I CB 0.631 38.222 38.000 -0.681 0.000 1.396 301 I HN 0.705 nan 8.210 nan 0.000 0.476 302 G N 3.498 112.169 108.800 -0.216 0.000 2.773 302 G HA2 0.018 3.978 3.960 0.001 0.000 0.186 302 G HA3 0.018 3.978 3.960 0.001 0.000 0.186 302 G C 0.517 175.321 174.900 -0.161 0.000 1.411 302 G CA 0.053 45.044 45.100 -0.182 0.000 1.054 302 G HN 0.600 nan 8.290 nan 0.000 0.579 303 D N -0.799 119.544 120.400 -0.095 0.000 2.097 303 D HA -0.136 4.505 4.640 0.001 0.000 0.197 303 D C 2.201 178.595 176.300 0.157 0.000 0.984 303 D CA 1.677 55.730 54.000 0.088 0.000 0.826 303 D CB -0.300 40.628 40.800 0.214 0.000 0.973 303 D HN 0.288 nan 8.370 nan 0.000 0.460 304 F N -1.093 118.976 119.950 0.198 0.000 2.494 304 F HA 0.025 4.553 4.527 0.001 0.000 0.298 304 F C 1.739 177.695 175.800 0.259 0.000 1.106 304 F CA 0.112 58.222 58.000 0.183 0.000 1.452 304 F CB -0.678 38.432 39.000 0.184 0.000 1.085 304 F HN 0.028 nan 8.300 nan 0.000 0.569 305 F N 1.056 120.929 119.950 -0.130 0.000 2.179 305 F HA -0.013 4.514 4.527 0.001 0.000 0.292 305 F C 2.067 177.957 175.800 0.150 0.000 1.089 305 F CA 1.273 59.323 58.000 0.084 0.000 1.295 305 F CB -0.507 38.427 39.000 -0.110 0.000 1.041 305 F HN -0.156 nan 8.300 nan 0.000 0.487 306 V N 0.823 120.958 119.914 0.367 0.000 2.332 306 V HA -0.315 3.806 4.120 0.001 0.000 0.248 306 V C 1.869 178.006 176.094 0.070 0.000 1.055 306 V CA 2.158 64.629 62.300 0.284 0.000 1.038 306 V CB -0.843 31.163 31.823 0.305 0.000 0.651 306 V HN 0.297 nan 8.190 nan 0.000 0.450 307 D N -0.752 119.638 120.400 -0.017 0.000 2.254 307 D HA -0.190 4.450 4.640 0.001 0.000 0.201 307 D C 1.884 177.780 176.300 -0.673 0.000 0.998 307 D CA 1.585 55.392 54.000 -0.322 0.000 0.885 307 D CB -0.171 40.341 40.800 -0.480 0.000 0.915 307 D HN 0.601 nan 8.370 nan 0.000 0.460 308 H N -2.792 116.082 119.070 -0.326 0.000 3.058 308 H HA 0.125 4.682 4.556 0.001 0.000 0.258 308 H C -0.091 174.794 175.328 -0.738 0.000 1.015 308 H CA 0.076 55.762 56.048 -0.604 0.000 1.210 308 H CB 0.579 29.835 29.762 -0.844 0.000 1.481 308 H HN 0.184 nan 8.280 nan 0.000 0.492 309 Y N 0.581 120.835 120.300 -0.077 0.000 2.447 309 Y HA 0.141 4.692 4.550 0.001 0.000 0.325 309 Y C -0.373 175.664 175.900 0.228 0.000 0.976 309 Y CA -1.188 56.933 58.100 0.035 0.000 1.280 309 Y CB 0.565 38.873 38.460 -0.253 0.000 1.104 309 Y HN 0.024 nan 8.280 nan 0.000 0.486 310 Y N 3.859 124.337 120.300 0.298 0.000 2.802 310 Y HA 0.085 4.635 4.550 0.001 0.000 0.333 310 Y C 0.202 176.277 175.900 0.291 0.000 1.244 310 Y CA 0.126 58.393 58.100 0.279 0.000 1.558 310 Y CB 0.426 39.049 38.460 0.272 0.000 1.233 310 Y HN 0.569 nan 8.280 nan 0.000 0.547 311 S N 5.477 121.170 115.700 -0.013 0.000 2.502 311 S HA 0.360 4.831 4.470 0.001 0.000 0.304 311 S C -1.009 173.328 174.600 -0.438 0.000 1.097 311 S CA -1.146 56.875 58.200 -0.298 0.000 1.045 311 S CB 1.841 64.811 63.200 -0.384 0.000 1.019 311 S HN 0.775 nan 8.310 nan 0.000 0.481 312 E N 2.461 122.396 120.200 -0.441 0.000 2.133 312 E HA 0.402 4.753 4.350 0.001 0.000 0.274 312 E C -1.583 174.573 176.600 -0.741 0.000 0.930 312 E CA -0.790 55.414 56.400 -0.327 0.000 0.770 312 E CB 0.601 30.393 29.700 0.153 0.000 1.104 312 E HN 0.601 nan 8.360 nan 0.000 0.403 313 F N 3.916 123.295 119.950 -0.952 0.000 2.350 313 F HA 0.272 4.800 4.527 0.001 0.000 0.365 313 F C 0.651 175.983 175.800 -0.779 0.000 1.122 313 F CA -0.815 56.372 58.000 -1.355 0.000 1.139 313 F CB 0.618 38.164 39.000 -2.424 0.000 1.220 313 F HN 0.317 nan 8.300 nan 0.000 0.499 314 N N 4.119 122.699 118.700 -0.199 0.000 2.564 314 N HA -0.006 4.734 4.740 0.001 0.000 0.248 314 N C 0.513 176.281 175.510 0.430 0.000 0.986 314 N CA -0.319 52.816 53.050 0.141 0.000 0.921 314 N CB 0.688 39.229 38.487 0.089 0.000 1.136 314 N HN 0.885 nan 8.380 nan 0.000 0.509 315 W N 4.215 125.762 121.300 0.411 0.000 2.443 315 W HA -0.029 4.631 4.660 0.001 0.000 0.296 315 W C 1.312 177.959 176.519 0.212 0.000 1.202 315 W CA 0.803 58.388 57.345 0.400 0.000 1.312 315 W CB 0.327 30.027 29.460 0.401 0.000 1.120 315 W HN 0.636 nan 8.180 nan 0.000 0.536 316 E N 0.439 120.695 120.200 0.093 0.000 2.077 316 E HA -0.229 4.121 4.350 0.001 0.000 0.193 316 E C 1.399 177.914 176.600 -0.142 0.000 0.989 316 E CA 1.162 57.514 56.400 -0.080 0.000 0.800 316 E CB -0.256 29.484 29.700 0.066 0.000 0.746 316 E HN 0.148 nan 8.360 nan 0.000 0.452 317 N N 0.529 119.189 118.700 -0.067 0.000 2.336 317 N HA -0.012 4.729 4.740 0.001 0.000 0.189 317 N C -0.566 174.888 175.510 -0.093 0.000 1.113 317 N CA 0.242 53.235 53.050 -0.095 0.000 0.858 317 N CB 0.576 38.998 38.487 -0.108 0.000 0.970 317 N HN 0.048 nan 8.380 nan 0.000 0.471 318 K N 0.590 120.945 120.400 -0.076 0.000 3.244 318 K HA -0.134 4.187 4.320 0.001 0.000 0.270 318 K C -0.287 176.353 176.600 0.066 0.000 1.016 318 K CA 0.656 56.928 56.287 -0.024 0.000 0.754 318 K CB -2.685 29.735 32.500 -0.133 0.000 1.326 318 K HN 0.459 nan 8.250 nan 0.000 0.465 319 T N -2.956 111.657 114.554 0.099 0.000 2.896 319 T HA 0.747 5.098 4.350 0.001 0.000 0.297 319 T C -0.047 174.639 174.700 -0.025 0.000 1.108 319 T CA -1.246 60.885 62.100 0.051 0.000 1.004 319 T CB 2.289 71.167 68.868 0.017 0.000 1.159 319 T HN 0.049 nan 8.240 nan 0.000 0.499 320 M N 1.767 121.268 119.600 -0.166 0.000 2.336 320 M HA 0.580 5.060 4.480 0.001 0.000 0.342 320 M C 0.349 176.265 176.300 -0.641 0.000 1.128 320 M CA -0.356 54.611 55.300 -0.554 0.000 1.016 320 M CB 1.566 33.743 32.600 -0.705 0.000 1.665 320 M HN 1.098 nan 8.290 nan 0.000 0.445 321 G N 2.822 111.092 108.800 -0.883 0.000 2.452 321 G HA2 0.804 4.765 3.960 0.001 0.000 0.324 321 G HA3 0.804 4.765 3.960 0.001 0.000 0.324 321 G C -1.653 172.304 174.900 -1.572 0.000 1.214 321 G CA -0.266 44.203 45.100 -1.052 0.000 0.947 321 G HN 0.515 nan 8.290 nan 0.000 0.478 322 F N 0.033 119.298 119.950 -1.143 0.000 2.599 322 F HA 0.824 5.352 4.527 0.001 0.000 0.311 322 F C 0.541 176.124 175.800 -0.362 0.000 1.076 322 F CA -0.607 57.030 58.000 -0.606 0.000 0.937 322 F CB 3.009 41.590 39.000 -0.698 0.000 1.282 322 F HN 0.811 nan 8.300 nan 0.000 0.460 323 G N 0.780 109.881 108.800 0.503 0.000 2.673 323 G HA2 0.485 4.446 3.960 0.001 0.000 0.292 323 G HA3 0.485 4.446 3.960 0.001 0.000 0.292 323 G C -1.809 173.477 174.900 0.642 0.000 1.450 323 G CA -1.254 44.212 45.100 0.611 0.000 0.837 323 G HN 0.545 nan 8.290 nan 0.000 0.505 324 R N 0.658 121.453 120.500 0.491 0.000 2.484 324 R HA 0.305 4.645 4.340 0.001 0.000 0.293 324 R C 0.691 177.132 176.300 0.234 0.000 1.023 324 R CA 0.209 56.507 56.100 0.331 0.000 1.037 324 R CB 0.552 30.969 30.300 0.195 0.000 0.951 324 R HN 0.587 nan 8.270 nan 0.000 0.418 325 S N 1.307 117.105 115.700 0.165 0.000 2.513 325 S HA 0.144 4.614 4.470 0.001 0.000 0.276 325 S C 0.447 175.097 174.600 0.083 0.000 1.254 325 S CA -1.058 57.249 58.200 0.179 0.000 1.053 325 S CB 1.515 64.833 63.200 0.196 0.000 0.958 325 S HN 0.326 nan 8.310 nan 0.000 0.491 326 V N 4.351 124.317 119.914 0.087 0.000 2.484 326 V HA -0.020 4.100 4.120 0.001 0.000 0.276 326 V C 0.972 177.075 176.094 0.016 0.000 0.976 326 V CA 0.640 62.959 62.300 0.031 0.000 1.141 326 V CB -1.460 30.353 31.823 -0.017 0.000 0.975 326 V HN 0.869 nan 8.190 nan 0.000 0.466 327 E N 0.000 120.195 120.200 -0.009 0.000 2.725 327 E HA 0.000 4.351 4.350 0.001 0.000 0.291 327 E CA 0.000 56.376 56.400 -0.040 0.000 0.976 327 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 327 E HN 0.000 nan 8.360 nan 0.000 0.440