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 1e2w_1_B DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGQVY PDGKKSNFTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.837 175.900 -0.104 0.000 1.272 1 Y CA 0.000 57.962 58.100 -0.229 0.000 1.940 1 Y CB 0.000 38.125 38.460 -0.559 0.000 1.050 2 P HA -0.184 nan 4.420 nan 0.000 0.216 2 P C 1.692 179.030 177.300 0.064 0.000 1.150 2 P CA 1.685 64.835 63.100 0.084 0.000 0.843 2 P CB 0.399 32.139 31.700 0.067 0.000 0.787 3 V N -1.517 118.406 119.914 0.014 0.000 2.490 3 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 3 V C 1.851 178.062 176.094 0.195 0.000 1.061 3 V CA 1.687 63.994 62.300 0.013 0.000 1.064 3 V CB -1.152 30.636 31.823 -0.059 0.000 0.670 3 V HN -0.070 nan 8.190 nan 0.000 0.461 4 F N 0.934 120.977 119.950 0.155 0.000 2.186 4 F HA 0.010 4.536 4.527 -0.002 0.000 0.299 4 F C 2.454 178.360 175.800 0.177 0.000 1.090 4 F CA 0.922 59.018 58.000 0.159 0.000 1.307 4 F CB -1.530 37.578 39.000 0.179 0.000 1.019 4 F HN 0.270 nan 8.300 nan 0.000 0.489 5 A N -0.283 122.760 122.820 0.371 0.000 1.873 5 A HA -0.199 4.120 4.320 -0.002 0.000 0.215 5 A C 2.167 179.954 177.584 0.339 0.000 1.186 5 A CA 1.379 53.646 52.037 0.383 0.000 0.616 5 A CB -0.842 18.327 19.000 0.280 0.000 0.823 5 A HN 0.391 nan 8.150 nan 0.000 0.442 6 Q N -0.516 119.299 119.800 0.026 0.000 2.096 6 Q HA -0.242 4.098 4.340 -0.002 0.000 0.204 6 Q C 2.184 178.165 176.000 -0.032 0.000 0.982 6 Q CA 1.848 57.472 55.803 -0.298 0.000 0.850 6 Q CB -0.212 28.257 28.738 -0.447 0.000 0.901 6 Q HN 0.767 nan 8.270 nan 0.000 0.422 7 Q N -0.402 119.435 119.800 0.062 0.000 2.378 7 Q HA -0.008 4.331 4.340 -0.002 0.000 0.205 7 Q C 0.917 176.939 176.000 0.037 0.000 0.954 7 Q CA 0.597 56.437 55.803 0.061 0.000 0.901 7 Q CB 0.344 29.144 28.738 0.104 0.000 0.981 7 Q HN 0.383 nan 8.270 nan 0.000 0.483 8 N N -1.194 117.540 118.700 0.057 0.000 2.166 8 N HA 0.077 4.816 4.740 -0.002 0.000 0.213 8 N C -0.967 174.305 175.510 -0.396 0.000 1.222 8 N CA 0.245 53.198 53.050 -0.163 0.000 0.900 8 N CB 1.024 39.375 38.487 -0.227 0.000 1.055 8 N HN 0.102 nan 8.380 nan 0.000 0.515 9 Y N 0.017 120.389 120.300 0.119 0.000 2.322 9 Y HA 0.462 5.011 4.550 -0.001 0.000 0.324 9 Y C 0.833 176.863 175.900 0.217 0.000 1.027 9 Y CA -0.839 57.342 58.100 0.136 0.000 1.179 9 Y CB 1.593 40.132 38.460 0.132 0.000 1.136 9 Y HN -0.115 nan 8.280 nan 0.000 0.449 10 A N 2.263 125.234 122.820 0.252 0.000 1.933 10 A HA -0.144 4.175 4.320 -0.002 0.000 0.218 10 A C 0.856 178.571 177.584 0.218 0.000 1.175 10 A CA 1.416 53.594 52.037 0.236 0.000 0.628 10 A CB -0.108 18.968 19.000 0.127 0.000 0.814 10 A HN 0.595 nan 8.150 nan 0.000 0.444 11 N N -0.646 118.130 118.700 0.126 0.000 2.407 11 N HA 0.276 5.015 4.740 -0.002 0.000 0.277 11 N C -2.413 173.041 175.510 -0.094 0.000 0.995 11 N CA -1.956 51.070 53.050 -0.039 0.000 0.903 11 N CB 2.004 40.481 38.487 -0.017 0.000 1.218 11 N HN -0.016 nan 8.380 nan 0.000 0.487 12 P HA -0.011 nan 4.420 nan 0.000 0.237 12 P C -0.121 177.060 177.300 -0.197 0.000 1.178 12 P CA 0.512 63.442 63.100 -0.284 0.000 0.766 12 P CB 0.694 32.094 31.700 -0.500 0.000 0.876 13 R N 0.813 121.210 120.500 -0.172 0.000 2.439 13 R HA 0.252 4.591 4.340 -0.002 0.000 0.310 13 R C -0.122 176.102 176.300 -0.127 0.000 0.955 13 R CA -0.506 55.497 56.100 -0.161 0.000 0.853 13 R CB 1.332 31.505 30.300 -0.211 0.000 1.171 13 R HN -0.044 nan 8.270 nan 0.000 0.449 14 E N 2.103 122.237 120.200 -0.110 0.000 2.369 14 E HA 0.138 4.487 4.350 -0.002 0.000 0.255 14 E C 0.826 177.378 176.600 -0.080 0.000 1.172 14 E CA 0.099 56.458 56.400 -0.069 0.000 0.932 14 E CB 0.835 30.505 29.700 -0.050 0.000 1.040 14 E HN 0.747 nan 8.360 nan 0.000 0.454 15 A N 2.318 125.108 122.820 -0.050 0.000 1.948 15 A HA -0.257 4.062 4.320 -0.002 0.000 0.220 15 A C 1.596 179.145 177.584 -0.059 0.000 1.177 15 A CA 2.236 54.244 52.037 -0.049 0.000 0.636 15 A CB -0.843 18.142 19.000 -0.024 0.000 0.815 15 A HN 0.710 nan 8.150 nan 0.000 0.449 16 N N -1.427 117.243 118.700 -0.051 0.000 2.449 16 N HA 0.297 5.036 4.740 -0.002 0.000 0.191 16 N C 0.968 176.438 175.510 -0.066 0.000 1.161 16 N CA 1.228 54.250 53.050 -0.046 0.000 0.863 16 N CB -0.175 38.295 38.487 -0.028 0.000 0.980 16 N HN 0.789 nan 8.380 nan 0.000 0.458 17 G N -0.221 108.512 108.800 -0.111 0.000 2.195 17 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.246 17 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.246 17 G C 0.079 174.910 174.900 -0.114 0.000 0.984 17 G CA 0.054 45.058 45.100 -0.160 0.000 0.633 17 G HN 0.652 nan 8.290 nan 0.000 0.525 18 R N 0.690 121.148 120.500 -0.071 0.000 2.442 18 R HA 0.536 4.875 4.340 -0.002 0.000 0.291 18 R C 0.459 176.725 176.300 -0.057 0.000 1.069 18 R CA -0.436 55.644 56.100 -0.033 0.000 1.022 18 R CB 0.088 30.372 30.300 -0.025 0.000 0.976 18 R HN 0.290 nan 8.270 nan 0.000 0.443 19 I N 5.865 126.440 120.570 0.008 0.000 2.395 19 I HA -0.031 4.138 4.170 -0.002 0.000 0.289 19 I C 1.847 177.857 176.117 -0.178 0.000 1.023 19 I CA -0.421 60.859 61.300 -0.033 0.000 1.350 19 I CB 1.813 39.898 38.000 0.142 0.000 1.409 19 I HN 0.664 nan 8.210 nan 0.000 0.507 20 V N 2.865 122.591 119.914 -0.313 0.000 2.660 20 V HA -0.262 3.857 4.120 -0.002 0.000 0.257 20 V C 1.986 177.764 176.094 -0.527 0.000 1.088 20 V CA 1.488 63.458 62.300 -0.550 0.000 1.106 20 V CB -1.338 29.890 31.823 -0.991 0.000 0.686 20 V HN 0.983 nan 8.190 nan 0.000 0.481 21 C N 1.250 120.210 119.300 -0.567 0.000 2.411 21 C HA 0.074 4.533 4.460 -0.002 0.000 0.279 21 C C 3.195 177.802 174.990 -0.639 0.000 1.288 21 C CA 0.843 59.467 59.018 -0.657 0.000 1.764 21 C CB -1.903 25.100 27.740 -1.229 0.000 1.974 21 C HN 0.739 nan 8.230 nan 0.000 0.498 22 A N 1.297 123.712 122.820 -0.674 0.000 2.172 22 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 22 A C 1.782 179.280 177.584 -0.143 0.000 1.154 22 A CA 1.229 53.108 52.037 -0.263 0.000 0.701 22 A CB -0.471 18.528 19.000 -0.001 0.000 0.789 22 A HN 0.695 nan 8.150 nan 0.000 0.465 23 N N -1.050 117.541 118.700 -0.182 0.000 2.515 23 N HA -0.031 4.708 4.740 -0.002 0.000 0.185 23 N C 0.893 176.348 175.510 -0.091 0.000 1.109 23 N CA 1.183 54.173 53.050 -0.101 0.000 0.903 23 N CB -0.072 38.374 38.487 -0.067 0.000 0.969 23 N HN 0.573 nan 8.380 nan 0.000 0.450 24 C N -1.608 117.608 119.300 -0.140 0.000 3.685 24 C HA 0.196 4.655 4.460 -0.002 0.000 0.513 24 C C 0.477 175.273 174.990 -0.323 0.000 1.448 24 C CA -0.443 58.444 59.018 -0.219 0.000 2.275 24 C CB 0.075 27.665 27.740 -0.251 0.000 3.373 24 C HN 0.330 nan 8.230 nan 0.000 0.627 25 H N 2.364 121.350 119.070 -0.139 0.000 2.821 25 H HA 0.296 4.851 4.556 -0.001 0.000 0.262 25 H C 0.803 176.115 175.328 -0.026 0.000 1.402 25 H CA 0.181 56.183 56.048 -0.076 0.000 1.293 25 H CB 0.421 30.122 29.762 -0.101 0.000 1.533 25 H HN 0.434 nan 8.280 nan 0.000 0.528 26 L N 0.913 122.152 121.223 0.027 0.000 2.465 26 L HA 0.103 4.442 4.340 -0.002 0.000 0.224 26 L C 1.322 178.220 176.870 0.047 0.000 1.145 26 L CA 0.240 55.092 54.840 0.021 0.000 0.834 26 L CB -0.031 42.009 42.059 -0.030 0.000 0.944 26 L HN 0.342 nan 8.230 nan 0.000 0.451 27 A N 0.344 123.209 122.820 0.075 0.000 2.312 27 A HA 0.418 4.737 4.320 -0.002 0.000 0.326 27 A C -0.312 177.329 177.584 0.096 0.000 1.172 27 A CA -0.336 51.738 52.037 0.061 0.000 0.821 27 A CB 0.924 19.945 19.000 0.034 0.000 1.166 27 A HN 0.219 nan 8.150 nan 0.000 0.493 28 Q N 0.940 120.777 119.800 0.061 0.000 2.278 28 Q HA 0.529 4.868 4.340 -0.002 0.000 0.257 28 Q C -1.130 174.885 176.000 0.024 0.000 0.928 28 Q CA -0.403 55.426 55.803 0.044 0.000 0.932 28 Q CB 0.748 29.500 28.738 0.024 0.000 1.221 28 Q HN 0.504 nan 8.270 nan 0.000 0.434 29 K N 2.375 122.776 120.400 0.002 0.000 2.565 29 K HA 0.508 4.827 4.320 -0.002 0.000 0.249 29 K C -1.411 175.172 176.600 -0.028 0.000 0.958 29 K CA -0.310 55.983 56.287 0.009 0.000 0.806 29 K CB 1.770 34.294 32.500 0.039 0.000 1.194 29 K HN 0.696 nan 8.250 nan 0.000 0.434 30 A N 2.539 125.353 122.820 -0.010 0.000 2.520 30 A HA 0.430 4.749 4.320 -0.002 0.000 0.235 30 A C -0.028 177.560 177.584 0.007 0.000 1.065 30 A CA 0.219 52.247 52.037 -0.015 0.000 0.764 30 A CB -0.059 18.943 19.000 0.004 0.000 1.002 30 A HN 0.769 nan 8.150 nan 0.000 0.502 31 V N -0.695 119.228 119.914 0.015 0.000 3.141 31 V HA 0.900 5.019 4.120 -0.002 0.000 0.312 31 V C -0.677 175.474 176.094 0.095 0.000 1.157 31 V CA -0.888 61.468 62.300 0.094 0.000 1.041 31 V CB 1.806 33.736 31.823 0.179 0.000 1.071 31 V HN 0.937 nan 8.190 nan 0.000 0.441 32 E N 1.046 121.298 120.200 0.088 0.000 2.340 32 E HA 0.751 5.100 4.350 -0.002 0.000 0.273 32 E C -1.437 175.102 176.600 -0.102 0.000 0.891 32 E CA -0.620 55.787 56.400 0.012 0.000 0.757 32 E CB 3.210 32.909 29.700 -0.002 0.000 1.231 32 E HN 0.841 nan 8.360 nan 0.000 0.439 33 I N 1.634 122.131 120.570 -0.123 0.000 2.692 33 I HA 0.276 4.445 4.170 -0.002 0.000 0.293 33 I C -1.785 174.258 176.117 -0.124 0.000 1.200 33 I CA -0.371 60.788 61.300 -0.235 0.000 1.036 33 I CB 1.564 39.349 38.000 -0.359 0.000 1.258 33 I HN 0.656 nan 8.210 nan 0.000 0.421 34 E N 7.147 127.280 120.200 -0.111 0.000 2.292 34 E HA 0.694 5.043 4.350 -0.002 0.000 0.272 34 E C -1.613 174.971 176.600 -0.027 0.000 0.881 34 E CA -0.776 55.590 56.400 -0.057 0.000 0.754 34 E CB 2.586 32.262 29.700 -0.039 0.000 1.201 34 E HN 0.412 nan 8.360 nan 0.000 0.425 35 V N -1.255 118.656 119.914 -0.005 0.000 3.159 35 V HA 0.648 4.767 4.120 -0.002 0.000 0.308 35 V C -2.747 173.342 176.094 -0.008 0.000 1.190 35 V CA -2.511 59.821 62.300 0.053 0.000 1.037 35 V CB 0.951 32.828 31.823 0.090 0.000 1.060 35 V HN 0.609 nan 8.190 nan 0.000 0.437 36 P HA 0.228 nan 4.420 nan 0.000 0.269 36 P C 0.494 177.731 177.300 -0.105 0.000 1.217 36 P CA -0.191 62.868 63.100 -0.068 0.000 0.783 36 P CB 0.440 32.084 31.700 -0.093 0.000 0.898 37 Q N 0.233 119.988 119.800 -0.075 0.000 2.170 37 Q HA 0.011 4.350 4.340 -0.002 0.000 0.203 37 Q C 0.552 176.501 176.000 -0.085 0.000 0.976 37 Q CA 1.317 57.078 55.803 -0.070 0.000 0.858 37 Q CB -0.186 28.523 28.738 -0.048 0.000 0.907 37 Q HN 0.593 nan 8.270 nan 0.000 0.433 38 A N -0.631 122.130 122.820 -0.097 0.000 2.606 38 A HA 0.669 4.988 4.320 -0.002 0.000 0.293 38 A C -1.566 175.943 177.584 -0.125 0.000 1.082 38 A CA -0.516 51.466 52.037 -0.091 0.000 0.685 38 A CB 2.084 21.056 19.000 -0.046 0.000 1.284 38 A HN -0.022 nan 8.150 nan 0.000 0.408 39 V N 1.561 121.411 119.914 -0.107 0.000 3.012 39 V HA 0.588 4.707 4.120 -0.002 0.000 0.307 39 V C -1.050 175.038 176.094 -0.010 0.000 1.166 39 V CA -0.699 61.538 62.300 -0.105 0.000 0.974 39 V CB 1.895 33.550 31.823 -0.281 0.000 1.040 39 V HN 0.950 nan 8.190 nan 0.000 0.428 40 L N 5.567 126.797 121.223 0.012 0.000 2.466 40 L HA 0.443 4.782 4.340 -0.002 0.000 0.257 40 L C -2.145 174.754 176.870 0.048 0.000 1.189 40 L CA -1.617 53.247 54.840 0.039 0.000 0.813 40 L CB 0.774 42.851 42.059 0.030 0.000 1.118 40 L HN 0.482 nan 8.230 nan 0.000 0.471 41 P HA -0.015 nan 4.420 nan 0.000 0.269 41 P C -0.497 176.809 177.300 0.011 0.000 1.215 41 P CA 0.124 63.247 63.100 0.039 0.000 0.780 41 P CB 0.320 32.080 31.700 0.099 0.000 0.898 42 D N -0.161 120.221 120.400 -0.031 0.000 2.697 42 D HA -0.156 4.484 4.640 -0.002 0.000 0.235 42 D C -1.059 175.249 176.300 0.013 0.000 1.167 42 D CA 1.183 55.170 54.000 -0.021 0.000 0.656 42 D CB -1.399 39.394 40.800 -0.012 0.000 1.025 42 D HN 0.214 nan 8.370 nan 0.000 0.419 43 T N -0.326 114.255 114.554 0.044 0.000 2.893 43 T HA 0.555 4.904 4.350 -0.002 0.000 0.293 43 T C -0.117 174.681 174.700 0.162 0.000 1.027 43 T CA -0.685 61.468 62.100 0.088 0.000 0.988 43 T CB 2.039 70.963 68.868 0.094 0.000 1.043 43 T HN -0.037 nan 8.240 nan 0.000 0.461 44 V N 4.758 124.743 119.914 0.119 0.000 2.498 44 V HA 0.644 4.763 4.120 -0.002 0.000 0.279 44 V C -0.391 175.814 176.094 0.184 0.000 1.048 44 V CA -0.319 62.034 62.300 0.087 0.000 0.967 44 V CB -0.203 31.629 31.823 0.014 0.000 0.988 44 V HN 0.815 nan 8.190 nan 0.000 0.473 45 F N 2.452 122.413 119.950 0.019 0.000 2.650 45 F HA 0.947 5.473 4.527 -0.001 0.000 0.320 45 F C -0.648 175.154 175.800 0.004 0.000 1.091 45 F CA -1.494 56.517 58.000 0.017 0.000 0.962 45 F CB 1.605 40.626 39.000 0.035 0.000 1.363 45 F HN 0.299 nan 8.300 nan 0.000 0.482 46 E N 0.711 120.968 120.200 0.094 0.000 2.227 46 E HA 0.723 5.072 4.350 -0.002 0.000 0.268 46 E C -1.235 175.388 176.600 0.037 0.000 0.907 46 E CA -1.002 55.363 56.400 -0.058 0.000 0.786 46 E CB 2.050 31.739 29.700 -0.018 0.000 1.191 46 E HN 0.921 nan 8.360 nan 0.000 0.411 47 A N 1.838 124.605 122.820 -0.089 0.000 2.288 47 A HA 0.597 4.916 4.320 -0.002 0.000 0.320 47 A C -0.849 176.669 177.584 -0.109 0.000 1.217 47 A CA -0.675 51.320 52.037 -0.069 0.000 0.840 47 A CB 0.709 19.624 19.000 -0.142 0.000 1.179 47 A HN 0.376 nan 8.150 nan 0.000 0.504 48 V N 4.492 124.351 119.914 -0.092 0.000 2.370 48 V HA 0.380 4.499 4.120 -0.002 0.000 0.283 48 V C -0.156 175.848 176.094 -0.151 0.000 1.023 48 V CA -0.098 62.151 62.300 -0.085 0.000 0.857 48 V CB 0.927 32.727 31.823 -0.039 0.000 0.985 48 V HN 0.761 nan 8.190 nan 0.000 0.443 49 I N 4.278 124.748 120.570 -0.166 0.000 2.460 49 I HA 0.554 4.723 4.170 -0.002 0.000 0.298 49 I C -0.307 175.770 176.117 -0.067 0.000 0.989 49 I CA -0.512 60.638 61.300 -0.250 0.000 1.173 49 I CB 1.919 39.698 38.000 -0.369 0.000 1.338 49 I HN 0.484 nan 8.210 nan 0.000 0.456 50 E N 6.944 127.127 120.200 -0.029 0.000 2.224 50 E HA 0.471 4.820 4.350 -0.002 0.000 0.265 50 E C -1.007 175.670 176.600 0.128 0.000 0.878 50 E CA -0.486 55.948 56.400 0.056 0.000 0.759 50 E CB 2.557 32.277 29.700 0.033 0.000 1.164 50 E HN 0.456 nan 8.360 nan 0.000 0.414 51 L N 3.987 125.311 121.223 0.168 0.000 2.556 51 L HA 0.284 4.623 4.340 -0.002 0.000 0.243 51 L C -2.205 174.810 176.870 0.243 0.000 1.331 51 L CA -1.693 53.269 54.840 0.202 0.000 0.927 51 L CB 0.988 43.181 42.059 0.223 0.000 1.219 51 L HN 0.086 nan 8.230 nan 0.000 0.490 52 P HA 0.155 nan 4.420 nan 0.000 0.271 52 P C -1.301 176.167 177.300 0.280 0.000 1.216 52 P CA 0.309 63.510 63.100 0.169 0.000 0.776 52 P CB 0.930 32.681 31.700 0.085 0.000 0.881 53 Y N -1.565 118.761 120.300 0.044 0.000 2.702 53 Y HA 0.348 4.897 4.550 -0.002 0.000 0.336 53 Y C -1.323 174.602 175.900 0.041 0.000 1.203 53 Y CA -1.451 56.676 58.100 0.046 0.000 1.072 53 Y CB 0.097 38.593 38.460 0.060 0.000 1.327 53 Y HN 0.162 nan 8.280 nan 0.000 0.456 54 D N 2.250 122.693 120.400 0.071 0.000 2.359 54 D HA 0.143 4.782 4.640 -0.002 0.000 0.250 54 D C 0.248 176.494 176.300 -0.090 0.000 1.264 54 D CA 0.152 54.132 54.000 -0.032 0.000 0.911 54 D CB 0.915 41.752 40.800 0.061 0.000 1.056 54 D HN 0.716 nan 8.370 nan 0.000 0.499 55 K N 2.019 122.216 120.400 -0.337 0.000 2.515 55 K HA -0.075 4.244 4.320 -0.002 0.000 0.196 55 K C 1.294 177.880 176.600 -0.022 0.000 1.038 55 K CA 0.538 56.673 56.287 -0.253 0.000 0.967 55 K CB 0.413 32.723 32.500 -0.317 0.000 0.780 55 K HN 0.410 nan 8.250 nan 0.000 0.483 56 Q N 0.088 119.883 119.800 -0.008 0.000 2.425 56 Q HA 0.054 4.393 4.340 -0.002 0.000 0.204 56 Q C 0.058 176.094 176.000 0.061 0.000 0.933 56 Q CA 0.410 56.227 55.803 0.023 0.000 0.939 56 Q CB 0.599 29.342 28.738 0.009 0.000 1.044 56 Q HN 0.030 nan 8.270 nan 0.000 0.513 57 V N 1.971 121.944 119.914 0.099 0.000 2.370 57 V HA 0.231 4.350 4.120 -0.002 0.000 0.283 57 V C 0.270 176.456 176.094 0.154 0.000 1.023 57 V CA -0.540 61.832 62.300 0.120 0.000 0.857 57 V CB 1.593 33.493 31.823 0.128 0.000 0.985 57 V HN -0.002 nan 8.190 nan 0.000 0.443 58 K N 3.603 124.077 120.400 0.125 0.000 2.109 58 K HA 0.541 4.860 4.320 -0.002 0.000 0.243 58 K C -0.141 176.543 176.600 0.141 0.000 1.006 58 K CA -0.639 55.721 56.287 0.122 0.000 0.917 58 K CB 1.228 33.783 32.500 0.090 0.000 1.081 58 K HN 0.846 nan 8.250 nan 0.000 0.468 59 Q N -0.671 119.204 119.800 0.125 0.000 2.351 59 Q HA 0.469 4.808 4.340 -0.002 0.000 0.273 59 Q C -0.484 175.575 176.000 0.100 0.000 1.077 59 Q CA -1.098 54.811 55.803 0.176 0.000 0.843 59 Q CB 1.591 30.393 28.738 0.107 0.000 1.367 59 Q HN 0.389 nan 8.270 nan 0.000 0.449 60 V N 0.411 120.441 119.914 0.194 0.000 2.649 60 V HA 0.426 4.545 4.120 -0.002 0.000 0.292 60 V C -0.092 175.957 176.094 -0.074 0.000 1.055 60 V CA -0.612 61.754 62.300 0.110 0.000 1.023 60 V CB 0.164 32.119 31.823 0.220 0.000 0.992 60 V HN 0.755 nan 8.190 nan 0.000 0.480 61 L N 3.659 124.856 121.223 -0.043 0.000 2.440 61 L HA 0.610 4.949 4.340 -0.002 0.000 0.262 61 L C 2.008 178.869 176.870 -0.015 0.000 1.072 61 L CA -0.362 54.433 54.840 -0.075 0.000 0.798 61 L CB 0.882 42.922 42.059 -0.031 0.000 1.307 61 L HN 0.767 nan 8.230 nan 0.000 0.475 62 A N 0.801 123.625 122.820 0.007 0.000 1.978 62 A HA -0.201 4.118 4.320 -0.002 0.000 0.220 62 A C 1.526 179.140 177.584 0.050 0.000 1.170 62 A CA 2.109 54.181 52.037 0.059 0.000 0.636 62 A CB -0.938 18.117 19.000 0.090 0.000 0.810 62 A HN 0.917 nan 8.150 nan 0.000 0.448 63 N N -1.568 117.151 118.700 0.031 0.000 2.383 63 N HA 0.285 5.024 4.740 -0.002 0.000 0.192 63 N C 0.987 176.509 175.510 0.019 0.000 1.141 63 N CA 1.077 54.139 53.050 0.021 0.000 0.851 63 N CB -0.233 38.262 38.487 0.014 0.000 0.976 63 N HN 0.748 nan 8.380 nan 0.000 0.465 64 G N -0.574 108.245 108.800 0.032 0.000 2.176 64 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.253 64 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.253 64 G C -0.110 174.813 174.900 0.039 0.000 0.979 64 G CA 0.345 45.469 45.100 0.039 0.000 0.641 64 G HN 0.498 nan 8.290 nan 0.000 0.530 65 K N 0.239 120.656 120.400 0.029 0.000 2.090 65 K HA 0.582 4.901 4.320 -0.002 0.000 0.250 65 K C 0.271 176.891 176.600 0.033 0.000 1.004 65 K CA -0.665 55.639 56.287 0.028 0.000 0.919 65 K CB 0.642 33.153 32.500 0.019 0.000 1.045 65 K HN -0.070 nan 8.250 nan 0.000 0.471 66 K N 0.726 121.149 120.400 0.037 0.000 2.118 66 K HA 0.508 4.827 4.320 -0.002 0.000 0.267 66 K C 0.032 176.651 176.600 0.032 0.000 0.991 66 K CA -0.490 55.823 56.287 0.044 0.000 0.916 66 K CB 1.661 34.193 32.500 0.054 0.000 1.041 66 K HN 0.875 nan 8.250 nan 0.000 0.455 67 G N 1.063 109.881 108.800 0.031 0.000 2.649 67 G HA2 0.287 4.246 3.960 -0.002 0.000 0.290 67 G HA3 0.287 4.246 3.960 -0.002 0.000 0.290 67 G C -1.311 173.613 174.900 0.039 0.000 1.426 67 G CA -0.644 44.472 45.100 0.027 0.000 0.794 67 G HN 0.379 nan 8.290 nan 0.000 0.483 68 D N -0.597 119.831 120.400 0.047 0.000 2.360 68 D HA 0.403 5.042 4.640 -0.002 0.000 0.242 68 D C -0.009 176.319 176.300 0.045 0.000 1.184 68 D CA 0.077 54.120 54.000 0.072 0.000 0.930 68 D CB 1.525 42.375 40.800 0.084 0.000 1.161 68 D HN 0.031 nan 8.370 nan 0.000 0.447 69 L N 1.318 122.573 121.223 0.053 0.000 2.343 69 L HA 0.269 4.608 4.340 -0.002 0.000 0.275 69 L C 0.406 177.255 176.870 -0.036 0.000 1.056 69 L CA -0.189 54.618 54.840 -0.055 0.000 0.804 69 L CB 0.644 42.554 42.059 -0.248 0.000 1.203 69 L HN 0.227 nan 8.230 nan 0.000 0.440 70 N N -0.067 118.607 118.700 -0.043 0.000 2.404 70 N HA 0.792 5.531 4.740 -0.002 0.000 0.297 70 N C -1.179 174.321 175.510 -0.018 0.000 1.163 70 N CA -0.809 52.249 53.050 0.014 0.000 0.864 70 N CB 2.320 40.837 38.487 0.050 0.000 1.247 70 N HN 0.395 nan 8.380 nan 0.000 0.510 71 V N -2.379 117.560 119.914 0.042 0.000 3.074 71 V HA 1.050 5.169 4.120 -0.002 0.000 0.314 71 V C 0.112 176.245 176.094 0.064 0.000 1.117 71 V CA -0.642 61.683 62.300 0.042 0.000 1.014 71 V CB 1.384 33.268 31.823 0.102 0.000 1.057 71 V HN 0.751 nan 8.190 nan 0.000 0.438 72 G N 1.553 110.389 108.800 0.061 0.000 2.559 72 G HA2 0.828 4.787 3.960 -0.002 0.000 0.291 72 G HA3 0.828 4.787 3.960 -0.002 0.000 0.291 72 G C -1.359 173.596 174.900 0.092 0.000 1.424 72 G CA -0.287 44.857 45.100 0.074 0.000 0.786 72 G HN 1.885 nan 8.290 nan 0.000 0.485 73 M N -1.258 118.412 119.600 0.117 0.000 2.833 73 M HA 0.829 5.308 4.480 -0.002 0.000 0.270 73 M C -1.987 174.382 176.300 0.115 0.000 1.209 73 M CA -1.133 54.219 55.300 0.088 0.000 0.826 73 M CB 1.572 34.323 32.600 0.251 0.000 1.657 73 M HN 1.322 nan 8.290 nan 0.000 0.492 74 V N 1.616 121.552 119.914 0.037 0.000 2.686 74 V HA 0.867 4.986 4.120 -0.002 0.000 0.306 74 V C -2.269 173.903 176.094 0.130 0.000 1.065 74 V CA -0.642 61.725 62.300 0.112 0.000 0.894 74 V CB 1.999 33.881 31.823 0.098 0.000 1.004 74 V HN 1.089 nan 8.190 nan 0.000 0.424 75 L N 7.908 129.255 121.223 0.206 0.000 2.343 75 L HA 0.675 5.015 4.340 -0.002 0.000 0.278 75 L C -0.805 176.147 176.870 0.137 0.000 0.996 75 L CA 0.016 55.006 54.840 0.250 0.000 0.831 75 L CB 1.491 43.673 42.059 0.204 0.000 1.232 75 L HN 0.638 nan 8.230 nan 0.000 0.413 76 I N 6.612 127.265 120.570 0.139 0.000 2.306 76 I HA 0.308 4.477 4.170 -0.002 0.000 0.288 76 I C -0.374 175.769 176.117 0.044 0.000 1.036 76 I CA -0.257 61.104 61.300 0.103 0.000 1.221 76 I CB 0.674 38.778 38.000 0.172 0.000 1.385 76 I HN 0.496 nan 8.210 nan 0.000 0.472 77 L N 7.563 128.785 121.223 -0.002 0.000 2.387 77 L HA 0.573 4.912 4.340 -0.002 0.000 0.266 77 L C -2.273 174.523 176.870 -0.122 0.000 1.059 77 L CA -2.025 52.752 54.840 -0.105 0.000 0.801 77 L CB 0.711 42.742 42.059 -0.046 0.000 1.223 77 L HN 0.252 nan 8.230 nan 0.000 0.456 78 P HA 0.033 nan 4.420 nan 0.000 0.272 78 P C -0.851 176.427 177.300 -0.037 0.000 1.230 78 P CA -0.428 62.513 63.100 -0.265 0.000 0.788 78 P CB 0.456 31.744 31.700 -0.687 0.000 0.949 79 E N 1.139 121.311 120.200 -0.046 0.000 2.452 79 E HA 0.233 4.582 4.350 -0.002 0.000 0.261 79 E C 1.307 177.932 176.600 0.042 0.000 0.987 79 E CA 1.690 58.096 56.400 0.011 0.000 0.926 79 E CB -0.719 28.977 29.700 -0.007 0.000 0.934 79 E HN 0.684 nan 8.360 nan 0.000 0.452 80 G N 3.405 112.231 108.800 0.044 0.000 2.258 80 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.233 80 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.233 80 G C 0.018 174.888 174.900 -0.049 0.000 1.006 80 G CA -0.012 45.072 45.100 -0.027 0.000 0.620 80 G HN 0.412 nan 8.290 nan 0.000 0.511 81 F N 2.468 122.375 119.950 -0.072 0.000 2.420 81 F HA 0.684 5.210 4.527 -0.002 0.000 0.352 81 F C 0.789 176.569 175.800 -0.034 0.000 1.108 81 F CA -0.175 57.808 58.000 -0.028 0.000 1.162 81 F CB 1.144 40.142 39.000 -0.003 0.000 1.118 81 F HN 0.178 nan 8.300 nan 0.000 0.510 82 E N 1.483 121.738 120.200 0.092 0.000 2.445 82 E HA 0.412 4.761 4.350 -0.002 0.000 0.273 82 E C -1.543 175.051 176.600 -0.010 0.000 0.961 82 E CA -1.480 54.945 56.400 0.041 0.000 0.807 82 E CB 2.277 31.991 29.700 0.022 0.000 1.362 82 E HN 0.347 nan 8.360 nan 0.000 0.453 83 L N 1.742 122.959 121.223 -0.011 0.000 2.525 83 L HA 0.208 4.547 4.340 -0.002 0.000 0.278 83 L C -0.384 176.462 176.870 -0.040 0.000 1.218 83 L CA 0.426 55.244 54.840 -0.036 0.000 0.878 83 L CB 0.230 42.301 42.059 0.021 0.000 1.127 83 L HN 0.607 nan 8.230 nan 0.000 0.492 84 A N 7.629 130.406 122.820 -0.072 0.000 2.477 84 A HA 0.443 4.762 4.320 -0.002 0.000 0.246 84 A C -2.209 175.358 177.584 -0.029 0.000 1.078 84 A CA -0.964 51.037 52.037 -0.059 0.000 0.770 84 A CB -0.816 18.136 19.000 -0.080 0.000 1.011 84 A HN 0.701 nan 8.150 nan 0.000 0.494 85 P HA 0.166 nan 4.420 nan 0.000 0.271 85 P C -2.266 175.027 177.300 -0.012 0.000 1.216 85 P CA -1.292 61.801 63.100 -0.010 0.000 0.776 85 P CB 0.429 32.124 31.700 -0.008 0.000 0.881 86 P HA -0.224 nan 4.420 nan 0.000 0.217 86 P C 1.335 178.630 177.300 -0.009 0.000 1.151 86 P CA 1.519 64.611 63.100 -0.014 0.000 0.849 86 P CB -0.054 31.639 31.700 -0.012 0.000 0.787 87 D N -1.177 119.220 120.400 -0.005 0.000 2.182 87 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 87 D C 1.526 177.824 176.300 -0.003 0.000 0.986 87 D CA 0.921 54.919 54.000 -0.003 0.000 0.847 87 D CB 0.017 40.816 40.800 -0.001 0.000 0.942 87 D HN 0.157 nan 8.370 nan 0.000 0.467 88 R N 0.011 120.507 120.500 -0.006 0.000 2.359 88 R HA 0.141 4.480 4.340 -0.002 0.000 0.231 88 R C 0.005 176.301 176.300 -0.007 0.000 0.913 88 R CA -0.018 56.079 56.100 -0.005 0.000 1.075 88 R CB 0.921 31.216 30.300 -0.007 0.000 1.087 88 R HN -0.011 nan 8.270 nan 0.000 0.515 89 V N 3.822 123.730 119.914 -0.010 0.000 2.350 89 V HA 0.242 4.361 4.120 -0.002 0.000 0.276 89 V C -2.152 173.939 176.094 -0.005 0.000 1.028 89 V CA -2.163 60.130 62.300 -0.011 0.000 0.860 89 V CB 1.558 33.371 31.823 -0.017 0.000 0.990 89 V HN -0.041 nan 8.190 nan 0.000 0.453 90 P HA 0.077 nan 4.420 nan 0.000 0.266 90 P C 0.775 178.077 177.300 0.002 0.000 1.195 90 P CA 0.122 63.224 63.100 0.003 0.000 0.768 90 P CB 0.808 32.513 31.700 0.007 0.000 0.838 91 A N 3.310 126.131 122.820 0.003 0.000 1.978 91 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 91 A C 1.784 179.371 177.584 0.006 0.000 1.170 91 A CA 1.704 53.743 52.037 0.003 0.000 0.636 91 A CB -0.927 18.075 19.000 0.003 0.000 0.810 91 A HN 0.539 nan 8.150 nan 0.000 0.448 92 E N 0.011 120.215 120.200 0.007 0.000 2.110 92 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 92 E C 1.736 178.344 176.600 0.013 0.000 0.988 92 E CA 1.054 57.460 56.400 0.010 0.000 0.804 92 E CB -0.233 29.473 29.700 0.010 0.000 0.745 92 E HN 0.584 nan 8.360 nan 0.000 0.458 93 I N 0.711 121.289 120.570 0.012 0.000 2.406 93 I HA -0.117 4.052 4.170 -0.002 0.000 0.249 93 I C 1.761 177.889 176.117 0.018 0.000 1.122 93 I CA 1.018 62.328 61.300 0.015 0.000 1.431 93 I CB -0.748 37.257 38.000 0.008 0.000 1.087 93 I HN 0.092 nan 8.210 nan 0.000 0.424 94 K N 0.503 120.907 120.400 0.007 0.000 2.103 94 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 94 K C 2.022 178.627 176.600 0.008 0.000 1.048 94 K CA 1.048 57.334 56.287 -0.002 0.000 0.930 94 K CB -0.084 32.408 32.500 -0.013 0.000 0.716 94 K HN 0.214 nan 8.250 nan 0.000 0.444 95 E N 1.836 122.045 120.200 0.016 0.000 2.110 95 E HA -0.189 4.160 4.350 -0.002 0.000 0.193 95 E C 1.539 178.164 176.600 0.043 0.000 0.988 95 E CA 1.449 57.863 56.400 0.023 0.000 0.804 95 E CB 0.168 29.878 29.700 0.017 0.000 0.745 95 E HN 0.243 nan 8.360 nan 0.000 0.458 96 K N -0.086 120.342 120.400 0.048 0.000 2.155 96 K HA -0.036 4.283 4.320 -0.002 0.000 0.203 96 K C 2.149 178.822 176.600 0.122 0.000 1.052 96 K CA 0.940 57.270 56.287 0.072 0.000 0.948 96 K CB 0.150 32.685 32.500 0.059 0.000 0.728 96 K HN -0.000 nan 8.250 nan 0.000 0.448 97 V N 0.632 120.602 119.914 0.094 0.000 2.667 97 V HA -0.084 4.035 4.120 -0.002 0.000 0.252 97 V C 1.481 177.613 176.094 0.064 0.000 1.065 97 V CA 1.301 63.652 62.300 0.085 0.000 1.083 97 V CB -0.969 30.874 31.823 0.032 0.000 0.692 97 V HN 0.652 nan 8.190 nan 0.000 0.468 98 G N 1.701 110.553 108.800 0.088 0.000 2.574 98 G HA2 -0.390 3.569 3.960 -0.002 0.000 0.286 98 G HA3 -0.390 3.569 3.960 -0.002 0.000 0.286 98 G C 0.427 175.340 174.900 0.022 0.000 1.212 98 G CA 0.436 45.611 45.100 0.126 0.000 0.979 98 G HN 0.724 nan 8.290 nan 0.000 0.557 99 N N 0.952 119.699 118.700 0.079 0.000 2.279 99 N HA 0.218 4.957 4.740 -0.002 0.000 0.226 99 N C 0.546 176.026 175.510 -0.051 0.000 1.126 99 N CA -0.051 53.027 53.050 0.045 0.000 0.846 99 N CB -0.115 38.467 38.487 0.158 0.000 1.050 99 N HN 0.630 nan 8.380 nan 0.000 0.502 100 L N 1.126 122.154 121.223 -0.324 0.000 2.367 100 L HA 0.186 4.525 4.340 -0.002 0.000 0.275 100 L C -0.610 175.881 176.870 -0.632 0.000 1.129 100 L CA -0.433 54.088 54.840 -0.533 0.000 0.839 100 L CB 0.222 41.763 42.059 -0.863 0.000 1.133 100 L HN 0.070 nan 8.230 nan 0.000 0.453 101 Y N 2.620 122.651 120.300 -0.448 0.000 2.575 101 Y HA 0.298 4.847 4.550 -0.001 0.000 0.326 101 Y C -0.404 175.344 175.900 -0.252 0.000 0.979 101 Y CA -0.674 57.250 58.100 -0.293 0.000 1.286 101 Y CB 0.406 38.773 38.460 -0.154 0.000 1.093 101 Y HN 0.310 nan 8.280 nan 0.000 0.501 102 Y N 3.270 123.579 120.300 0.015 0.000 2.537 102 Y HA 0.174 4.723 4.550 -0.002 0.000 0.339 102 Y C 0.457 176.390 175.900 0.055 0.000 1.066 102 Y CA -0.349 57.766 58.100 0.026 0.000 1.357 102 Y CB 0.459 38.915 38.460 -0.006 0.000 1.175 102 Y HN 0.384 nan 8.280 nan 0.000 0.525 103 Q N 5.751 125.672 119.800 0.202 0.000 2.257 103 Q HA 0.393 4.732 4.340 -0.002 0.000 0.262 103 Q C -2.587 173.497 176.000 0.140 0.000 0.997 103 Q CA -2.471 53.416 55.803 0.141 0.000 0.873 103 Q CB 1.699 30.490 28.738 0.089 0.000 1.312 103 Q HN 0.378 nan 8.270 nan 0.000 0.450 104 P HA -0.019 nan 4.420 nan 0.000 0.271 104 P C 0.147 177.537 177.300 0.151 0.000 1.218 104 P CA -0.061 63.119 63.100 0.134 0.000 0.780 104 P CB 0.673 32.436 31.700 0.104 0.000 0.901 105 Y N 2.555 122.895 120.300 0.067 0.000 2.207 105 Y HA -0.176 4.373 4.550 -0.002 0.000 0.287 105 Y C 1.170 177.106 175.900 0.060 0.000 1.156 105 Y CA 2.171 60.311 58.100 0.067 0.000 1.182 105 Y CB 0.222 38.723 38.460 0.068 0.000 0.979 105 Y HN 0.558 nan 8.280 nan 0.000 0.521 106 S N -3.270 112.540 115.700 0.183 0.000 2.588 106 S HA 0.358 4.827 4.470 -0.002 0.000 0.269 106 S C -2.413 172.243 174.600 0.093 0.000 1.157 106 S CA -1.097 57.163 58.200 0.100 0.000 0.824 106 S CB 1.719 65.006 63.200 0.144 0.000 1.126 106 S HN -0.208 nan 8.310 nan 0.000 0.464 107 P HA -0.010 nan 4.420 nan 0.000 0.219 107 P C 0.384 177.719 177.300 0.058 0.000 1.146 107 P CA 1.259 64.390 63.100 0.052 0.000 0.808 107 P CB 0.004 31.726 31.700 0.037 0.000 0.779 108 E N -1.437 118.803 120.200 0.068 0.000 2.479 108 E HA 0.048 4.397 4.350 -0.002 0.000 0.193 108 E C 0.398 177.042 176.600 0.075 0.000 1.049 108 E CA 0.320 56.758 56.400 0.063 0.000 0.870 108 E CB -0.137 29.598 29.700 0.058 0.000 0.944 108 E HN 0.356 nan 8.360 nan 0.000 0.492 109 Q N 0.037 119.896 119.800 0.099 0.000 2.719 109 Q HA 0.242 4.581 4.340 -0.002 0.000 0.376 109 Q C 0.193 176.258 176.000 0.110 0.000 0.856 109 Q CA -0.109 55.758 55.803 0.108 0.000 1.038 109 Q CB 0.765 29.595 28.738 0.153 0.000 1.418 109 Q HN 0.027 nan 8.270 nan 0.000 0.395 110 K N 0.636 121.086 120.400 0.083 0.000 2.442 110 K HA -0.084 4.235 4.320 -0.002 0.000 0.198 110 K C 1.229 177.875 176.600 0.077 0.000 1.042 110 K CA 0.808 57.142 56.287 0.078 0.000 0.958 110 K CB 0.151 32.685 32.500 0.057 0.000 0.766 110 K HN 0.401 nan 8.250 nan 0.000 0.474 111 N N 0.849 119.594 118.700 0.076 0.000 2.398 111 N HA -0.033 4.706 4.740 -0.002 0.000 0.188 111 N C 0.198 175.749 175.510 0.069 0.000 1.122 111 N CA 0.306 53.402 53.050 0.075 0.000 0.866 111 N CB 0.265 38.794 38.487 0.070 0.000 0.970 111 N HN 0.124 nan 8.380 nan 0.000 0.462 112 I N 1.667 122.289 120.570 0.087 0.000 2.382 112 I HA 0.324 4.493 4.170 -0.002 0.000 0.286 112 I C -0.541 175.667 176.117 0.151 0.000 1.002 112 I CA -0.684 60.673 61.300 0.096 0.000 1.135 112 I CB 1.667 39.701 38.000 0.056 0.000 1.288 112 I HN -0.174 nan 8.210 nan 0.000 0.448 113 L N 7.199 128.504 121.223 0.137 0.000 2.334 113 L HA 0.746 5.085 4.340 -0.002 0.000 0.276 113 L C -0.339 176.657 176.870 0.210 0.000 1.014 113 L CA -1.018 53.918 54.840 0.160 0.000 0.815 113 L CB 1.988 44.097 42.059 0.085 0.000 1.268 113 L HN 0.373 nan 8.230 nan 0.000 0.428 114 V N 0.934 120.986 119.914 0.231 0.000 2.962 114 V HA 0.875 4.994 4.120 -0.002 0.000 0.313 114 V C -0.882 175.342 176.094 0.216 0.000 1.099 114 V CA -0.749 61.683 62.300 0.221 0.000 0.971 114 V CB 2.207 34.144 31.823 0.189 0.000 1.028 114 V HN 0.531 nan 8.190 nan 0.000 0.430 115 V N 1.569 121.593 119.914 0.184 0.000 3.147 115 V HA 0.991 5.110 4.120 -0.002 0.000 0.299 115 V C 0.054 176.188 176.094 0.066 0.000 1.302 115 V CA 0.782 63.147 62.300 0.109 0.000 1.015 115 V CB 1.736 33.629 31.823 0.117 0.000 1.086 115 V HN 2.649 nan 8.190 nan 0.000 0.437 116 G N 4.952 113.757 108.800 0.008 0.000 2.515 116 G HA2 0.105 4.065 3.960 -0.002 0.000 0.686 116 G HA3 0.105 4.065 3.960 -0.002 0.000 0.686 116 G C -3.195 171.711 174.900 0.010 0.000 1.274 116 G CA -0.277 44.835 45.100 0.019 0.000 0.874 116 G HN 0.887 nan 8.290 nan 0.000 0.631 117 P HA 0.583 nan 4.420 nan 0.000 0.279 117 P C -0.002 177.317 177.300 0.032 0.000 1.239 117 P CA -0.065 63.074 63.100 0.065 0.000 0.789 117 P CB 1.539 33.326 31.700 0.144 0.000 0.933 118 V N -0.690 119.259 119.914 0.059 0.000 3.114 118 V HA 0.582 4.701 4.120 -0.002 0.000 0.308 118 V C -3.007 173.192 176.094 0.174 0.000 1.168 118 V CA -3.259 59.099 62.300 0.096 0.000 1.015 118 V CB 1.414 33.248 31.823 0.018 0.000 1.050 118 V HN 0.219 nan 8.190 nan 0.000 0.433 119 P HA 0.199 nan 4.420 nan 0.000 0.263 119 P C 0.991 178.429 177.300 0.230 0.000 1.195 119 P CA 0.791 64.006 63.100 0.190 0.000 0.762 119 P CB 0.844 32.633 31.700 0.148 0.000 0.799 120 G N 3.828 112.753 108.800 0.208 0.000 2.448 120 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.218 120 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.218 120 G C 1.348 176.430 174.900 0.305 0.000 1.135 120 G CA 0.301 45.586 45.100 0.309 0.000 0.784 120 G HN 0.359 nan 8.290 nan 0.000 0.543 121 K N 0.491 121.013 120.400 0.204 0.000 2.074 121 K HA -0.121 4.198 4.320 -0.002 0.000 0.209 121 K C 2.198 178.789 176.600 -0.015 0.000 1.048 121 K CA 1.437 57.772 56.287 0.080 0.000 0.926 121 K CB -0.164 32.365 32.500 0.049 0.000 0.713 121 K HN 0.411 nan 8.250 nan 0.000 0.444 122 K N -0.802 119.544 120.400 -0.091 0.000 2.334 122 K HA -0.001 4.318 4.320 -0.002 0.000 0.195 122 K C 0.386 176.716 176.600 -0.449 0.000 1.045 122 K CA 0.283 56.372 56.287 -0.330 0.000 1.004 122 K CB 0.454 32.627 32.500 -0.545 0.000 0.837 122 K HN -0.009 nan 8.250 nan 0.000 0.510 123 Y N 0.715 121.070 120.300 0.092 0.000 2.734 123 Y HA 0.147 4.696 4.550 -0.002 0.000 0.278 123 Y C 1.404 177.383 175.900 0.132 0.000 1.108 123 Y CA -0.401 57.758 58.100 0.099 0.000 1.211 123 Y CB 0.631 39.144 38.460 0.088 0.000 1.182 123 Y HN 0.088 nan 8.280 nan 0.000 0.547 124 S N -1.064 114.777 115.700 0.234 0.000 2.447 124 S HA -0.120 4.349 4.470 -0.002 0.000 0.233 124 S C 0.642 175.355 174.600 0.188 0.000 1.006 124 S CA 0.489 58.837 58.200 0.247 0.000 0.957 124 S CB 0.062 63.384 63.200 0.203 0.000 0.773 124 S HN 0.563 nan 8.310 nan 0.000 0.507 125 E N 0.169 120.466 120.200 0.161 0.000 2.210 125 E HA 0.605 4.954 4.350 -0.002 0.000 0.266 125 E C -1.252 175.459 176.600 0.185 0.000 0.883 125 E CA -0.656 55.820 56.400 0.128 0.000 0.761 125 E CB 1.168 30.912 29.700 0.074 0.000 1.156 125 E HN 0.314 nan 8.360 nan 0.000 0.412 126 M N 2.943 122.636 119.600 0.155 0.000 2.530 126 M HA 0.454 4.933 4.480 -0.002 0.000 0.307 126 M C -1.279 175.085 176.300 0.107 0.000 1.161 126 M CA -1.144 54.274 55.300 0.197 0.000 0.903 126 M CB 2.467 35.207 32.600 0.234 0.000 1.711 126 M HN 0.247 nan 8.290 nan 0.000 0.451 127 V N 2.742 122.742 119.914 0.142 0.000 2.487 127 V HA 0.550 4.669 4.120 -0.002 0.000 0.298 127 V C -0.796 175.318 176.094 0.033 0.000 1.028 127 V CA -0.748 61.585 62.300 0.054 0.000 0.860 127 V CB 2.016 33.876 31.823 0.062 0.000 0.991 127 V HN 0.631 nan 8.190 nan 0.000 0.427 128 V N 7.171 126.988 119.914 -0.162 0.000 2.407 128 V HA 0.440 4.559 4.120 -0.002 0.000 0.291 128 V C -2.364 173.554 176.094 -0.293 0.000 1.018 128 V CA -1.810 60.253 62.300 -0.395 0.000 0.842 128 V CB 2.153 33.580 31.823 -0.661 0.000 0.996 128 V HN 0.729 nan 8.190 nan 0.000 0.426 129 P HA 0.485 nan 4.420 nan 0.000 0.287 129 P C -0.877 176.246 177.300 -0.295 0.000 1.294 129 P CA -0.068 62.906 63.100 -0.210 0.000 0.776 129 P CB 1.288 32.932 31.700 -0.093 0.000 0.889 130 I N 3.835 124.105 120.570 -0.500 0.000 2.569 130 I HA 0.350 4.519 4.170 -0.002 0.000 0.296 130 I C -0.109 175.767 176.117 -0.403 0.000 1.028 130 I CA -1.267 59.716 61.300 -0.529 0.000 1.082 130 I CB 2.334 39.816 38.000 -0.863 0.000 1.264 130 I HN 0.167 nan 8.210 nan 0.000 0.429 131 L N 5.962 127.092 121.223 -0.154 0.000 2.287 131 L HA 0.475 4.814 4.340 -0.002 0.000 0.287 131 L C 0.290 177.133 176.870 -0.045 0.000 1.022 131 L CA 0.065 54.872 54.840 -0.054 0.000 0.814 131 L CB 1.349 43.376 42.059 -0.055 0.000 1.217 131 L HN 0.719 nan 8.230 nan 0.000 0.420 132 S N 6.443 122.148 115.700 0.008 0.000 2.592 132 S HA 0.631 5.100 4.470 -0.002 0.000 0.271 132 S C -2.399 171.958 174.600 -0.405 0.000 1.326 132 S CA -0.906 57.078 58.200 -0.360 0.000 1.024 132 S CB 0.618 63.734 63.200 -0.140 0.000 0.921 132 S HN 0.637 nan 8.310 nan 0.000 0.527 133 P HA 0.403 nan 4.420 nan 0.000 0.293 133 P C -1.232 175.933 177.300 -0.226 0.000 1.304 133 P CA -0.281 62.609 63.100 -0.350 0.000 0.767 133 P CB 0.476 31.952 31.700 -0.374 0.000 1.247 134 D N -0.946 119.364 120.400 -0.149 0.000 2.542 134 D HA 0.299 4.938 4.640 -0.002 0.000 0.252 134 D C -2.069 174.159 176.300 -0.119 0.000 1.222 134 D CA -2.461 51.483 54.000 -0.093 0.000 0.895 134 D CB 1.200 41.977 40.800 -0.038 0.000 1.207 134 D HN -0.070 nan 8.370 nan 0.000 0.558 135 P HA -0.055 nan 4.420 nan 0.000 0.221 135 P C 0.874 178.107 177.300 -0.110 0.000 1.145 135 P CA 0.916 63.848 63.100 -0.281 0.000 0.795 135 P CB 0.323 31.548 31.700 -0.791 0.000 0.775 136 A N -0.809 122.000 122.820 -0.018 0.000 2.168 136 A HA -0.084 4.235 4.320 -0.002 0.000 0.215 136 A C 1.783 179.371 177.584 0.007 0.000 1.152 136 A CA 1.308 53.367 52.037 0.035 0.000 0.716 136 A CB -0.560 18.486 19.000 0.077 0.000 0.794 136 A HN 0.192 nan 8.150 nan 0.000 0.465 137 K N -1.660 118.730 120.400 -0.017 0.000 2.529 137 K HA 0.121 4.440 4.320 -0.002 0.000 0.215 137 K C -0.298 176.285 176.600 -0.028 0.000 1.286 137 K CA -0.147 56.129 56.287 -0.017 0.000 0.997 137 K CB 0.576 33.066 32.500 -0.017 0.000 1.063 137 K HN 0.232 nan 8.250 nan 0.000 0.590 138 N N 1.962 120.634 118.700 -0.046 0.000 2.531 138 N HA 0.060 4.799 4.740 -0.002 0.000 0.268 138 N C -0.049 175.433 175.510 -0.047 0.000 1.023 138 N CA -0.132 52.889 53.050 -0.047 0.000 0.896 138 N CB 1.212 39.660 38.487 -0.066 0.000 1.233 138 N HN 0.052 nan 8.380 nan 0.000 0.512 139 K N 1.481 121.866 120.400 -0.026 0.000 2.555 139 K HA 0.115 4.434 4.320 -0.002 0.000 0.193 139 K C 0.120 176.714 176.600 -0.009 0.000 1.032 139 K CA 0.422 56.699 56.287 -0.018 0.000 1.004 139 K CB 0.259 32.757 32.500 -0.004 0.000 0.804 139 K HN 0.230 nan 8.250 nan 0.000 0.496 140 N N 1.385 120.078 118.700 -0.012 0.000 2.336 140 N HA 0.012 4.751 4.740 -0.002 0.000 0.189 140 N C 0.018 175.535 175.510 0.011 0.000 1.113 140 N CA 0.428 53.480 53.050 0.004 0.000 0.858 140 N CB 0.939 39.426 38.487 -0.000 0.000 0.970 140 N HN 0.231 nan 8.380 nan 0.000 0.471 141 V N -2.460 117.448 119.914 -0.009 0.000 2.876 141 V HA 0.762 4.881 4.120 -0.002 0.000 0.312 141 V C -0.169 175.917 176.094 -0.013 0.000 1.085 141 V CA -0.669 61.643 62.300 0.019 0.000 0.945 141 V CB 2.116 33.902 31.823 -0.062 0.000 1.017 141 V HN -0.148 nan 8.190 nan 0.000 0.428 142 S N 1.102 116.863 115.700 0.101 0.000 2.704 142 S HA 0.676 5.145 4.470 -0.002 0.000 0.296 142 S C -1.219 173.321 174.600 -0.099 0.000 1.138 142 S CA -0.531 57.622 58.200 -0.079 0.000 0.875 142 S CB 1.562 64.771 63.200 0.014 0.000 1.151 142 S HN 0.736 nan 8.310 nan 0.000 0.500 143 Y N 1.664 122.007 120.300 0.072 0.000 2.568 143 Y HA 0.464 5.013 4.550 -0.001 0.000 0.338 143 Y C 0.041 175.909 175.900 -0.053 0.000 1.245 143 Y CA -0.202 57.920 58.100 0.038 0.000 1.667 143 Y CB -0.653 37.818 38.460 0.017 0.000 1.568 143 Y HN 0.187 nan 8.280 nan 0.000 0.471 144 L N 1.240 122.416 121.223 -0.078 0.000 2.277 144 L HA 0.532 4.871 4.340 -0.002 0.000 0.254 144 L C -0.531 176.115 176.870 -0.374 0.000 1.044 144 L CA -1.554 53.102 54.840 -0.308 0.000 0.842 144 L CB 2.166 43.879 42.059 -0.576 0.000 1.422 144 L HN 0.137 nan 8.230 nan 0.000 0.422 145 K N 0.627 120.830 120.400 -0.328 0.000 2.262 145 K HA 0.387 4.706 4.320 -0.002 0.000 0.282 145 K C -1.700 174.721 176.600 -0.298 0.000 1.066 145 K CA -0.274 55.887 56.287 -0.210 0.000 0.901 145 K CB 0.448 32.873 32.500 -0.125 0.000 1.089 145 K HN 0.273 nan 8.250 nan 0.000 0.476 146 Y N 4.996 125.252 120.300 -0.074 0.000 2.361 146 Y HA 0.334 4.883 4.550 -0.002 0.000 0.332 146 Y C -1.923 173.850 175.900 -0.212 0.000 1.101 146 Y CA -2.359 55.664 58.100 -0.130 0.000 1.137 146 Y CB 1.247 39.604 38.460 -0.171 0.000 1.207 146 Y HN 0.575 nan 8.280 nan 0.000 0.463 147 P HA 0.409 nan 4.420 nan 0.000 0.281 147 P C -0.888 176.123 177.300 -0.482 0.000 1.249 147 P CA -0.154 62.768 63.100 -0.296 0.000 0.810 147 P CB 1.899 33.406 31.700 -0.322 0.000 1.008 148 I N 2.035 122.263 120.570 -0.571 0.000 2.533 148 I HA 0.318 4.487 4.170 -0.002 0.000 0.290 148 I C -0.716 175.105 176.117 -0.495 0.000 1.056 148 I CA -0.892 60.131 61.300 -0.461 0.000 1.057 148 I CB 1.699 39.558 38.000 -0.235 0.000 1.240 148 I HN 0.260 nan 8.210 nan 0.000 0.423 149 Y N 5.739 126.060 120.300 0.034 0.000 2.409 149 Y HA 0.599 5.148 4.550 -0.001 0.000 0.339 149 Y C -0.582 175.407 175.900 0.149 0.000 1.033 149 Y CA -0.961 57.179 58.100 0.066 0.000 1.094 149 Y CB 1.716 40.191 38.460 0.025 0.000 1.210 149 Y HN 0.356 nan 8.280 nan 0.000 0.456 150 F N 1.066 121.091 119.950 0.126 0.000 2.578 150 F HA 0.848 5.374 4.527 -0.001 0.000 0.311 150 F C -0.557 175.270 175.800 0.045 0.000 1.094 150 F CA -1.046 56.993 58.000 0.065 0.000 0.923 150 F CB 2.192 41.200 39.000 0.014 0.000 1.230 150 F HN 0.533 nan 8.300 nan 0.000 0.450 151 G N 2.326 110.550 108.800 -0.961 0.000 2.683 151 G HA2 0.564 4.523 3.960 -0.002 0.000 0.299 151 G HA3 0.564 4.523 3.960 -0.002 0.000 0.299 151 G C -1.310 173.015 174.900 -0.957 0.000 1.432 151 G CA -0.651 44.037 45.100 -0.686 0.000 0.978 151 G HN 1.035 nan 8.290 nan 0.000 0.513 152 G N 0.356 108.647 108.800 -0.848 0.000 2.566 152 G HA2 0.526 4.485 3.960 -0.002 0.000 0.311 152 G HA3 0.526 4.485 3.960 -0.002 0.000 0.311 152 G C -1.195 173.671 174.900 -0.056 0.000 1.322 152 G CA -0.721 44.172 45.100 -0.345 0.000 0.969 152 G HN 0.696 nan 8.290 nan 0.000 0.490 153 N N -0.162 118.576 118.700 0.063 0.000 2.265 153 N HA 0.684 5.423 4.740 -0.002 0.000 0.300 153 N C -0.373 175.113 175.510 -0.039 0.000 1.148 153 N CA -0.903 52.165 53.050 0.031 0.000 0.772 153 N CB 1.660 40.045 38.487 -0.170 0.000 1.434 153 N HN 0.630 nan 8.380 nan 0.000 0.481 154 R N 1.944 122.403 120.500 -0.068 0.000 2.564 154 R HA 0.726 5.065 4.340 -0.002 0.000 0.284 154 R C -0.620 175.621 176.300 -0.098 0.000 1.031 154 R CA -0.490 55.522 56.100 -0.146 0.000 0.904 154 R CB 0.729 30.854 30.300 -0.291 0.000 1.199 154 R HN 0.776 nan 8.270 nan 0.000 0.443 155 G N 2.441 111.184 108.800 -0.094 0.000 2.690 155 G HA2 -0.177 3.782 3.960 -0.002 0.000 0.686 155 G HA3 -0.177 3.782 3.960 -0.002 0.000 0.686 155 G C -0.999 173.945 174.900 0.072 0.000 1.277 155 G CA -0.884 44.219 45.100 0.006 0.000 0.799 155 G HN 0.731 nan 8.290 nan 0.000 0.613 156 R N 0.085 120.554 120.500 -0.052 0.000 2.694 156 R HA 0.467 4.806 4.340 -0.002 0.000 0.268 156 R C 1.342 177.718 176.300 0.126 0.000 1.061 156 R CA 0.439 56.477 56.100 -0.104 0.000 1.133 156 R CB 0.395 30.390 30.300 -0.508 0.000 1.020 156 R HN 0.953 nan 8.270 nan 0.000 0.475 157 G N 0.478 109.187 108.800 -0.152 0.000 2.580 157 G HA2 0.096 4.055 3.960 -0.002 0.000 0.278 157 G HA3 0.096 4.055 3.960 -0.002 0.000 0.278 157 G C -0.058 174.699 174.900 -0.238 0.000 1.212 157 G CA -0.402 44.404 45.100 -0.490 0.000 0.939 157 G HN 0.485 nan 8.290 nan 0.000 0.513 158 Q N -1.838 117.800 119.800 -0.270 0.000 2.392 158 Q HA 0.277 4.616 4.340 -0.002 0.000 0.219 158 Q C 0.342 176.187 176.000 -0.258 0.000 0.895 158 Q CA 0.306 56.004 55.803 -0.175 0.000 0.929 158 Q CB 1.161 29.826 28.738 -0.122 0.000 1.077 158 Q HN 0.253 nan 8.270 nan 0.000 0.532 159 V N 0.494 120.201 119.914 -0.344 0.000 2.841 159 V HA 0.397 4.516 4.120 -0.002 0.000 0.310 159 V C -1.058 174.804 176.094 -0.386 0.000 1.090 159 V CA -1.223 60.901 62.300 -0.294 0.000 0.930 159 V CB 1.522 33.249 31.823 -0.160 0.000 1.014 159 V HN 0.018 nan 8.190 nan 0.000 0.425 160 Y N 3.243 123.476 120.300 -0.112 0.000 2.392 160 Y HA 0.357 4.906 4.550 -0.002 0.000 0.323 160 Y C -1.278 174.470 175.900 -0.253 0.000 1.291 160 Y CA -1.752 56.227 58.100 -0.202 0.000 1.345 160 Y CB 0.455 38.822 38.460 -0.155 0.000 1.320 160 Y HN 0.410 nan 8.280 nan 0.000 0.518 161 P HA -0.213 nan 4.420 nan 0.000 0.217 161 P C 0.598 177.832 177.300 -0.110 0.000 1.151 161 P CA 2.168 65.132 63.100 -0.227 0.000 0.849 161 P CB 0.114 31.594 31.700 -0.366 0.000 0.787 162 D N -2.363 117.992 120.400 -0.075 0.000 2.328 162 D HA 0.083 4.722 4.640 -0.002 0.000 0.226 162 D C 1.383 177.671 176.300 -0.019 0.000 1.066 162 D CA 0.646 54.617 54.000 -0.048 0.000 0.861 162 D CB -0.815 39.955 40.800 -0.049 0.000 0.912 162 D HN 0.266 nan 8.370 nan 0.000 0.521 163 G N 0.082 108.879 108.800 -0.004 0.000 2.195 163 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.246 163 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.246 163 G C 0.196 175.113 174.900 0.028 0.000 0.984 163 G CA 0.039 45.139 45.100 -0.000 0.000 0.633 163 G HN 0.460 nan 8.290 nan 0.000 0.525 164 K N 0.982 121.432 120.400 0.083 0.000 2.295 164 K HA 0.396 4.715 4.320 -0.002 0.000 0.270 164 K C 0.626 177.341 176.600 0.190 0.000 1.011 164 K CA -0.068 56.295 56.287 0.128 0.000 0.953 164 K CB 0.777 33.356 32.500 0.132 0.000 0.956 164 K HN 0.178 nan 8.250 nan 0.000 0.477 165 K N 1.085 121.565 120.400 0.133 0.000 2.202 165 K HA 0.073 4.392 4.320 -0.002 0.000 0.264 165 K C 0.379 177.112 176.600 0.222 0.000 1.010 165 K CA -0.246 56.091 56.287 0.083 0.000 0.940 165 K CB 1.045 33.546 32.500 0.002 0.000 0.983 165 K HN 0.718 nan 8.250 nan 0.000 0.475 166 S N 0.421 116.174 115.700 0.088 0.000 2.738 166 S HA 0.107 4.576 4.470 -0.002 0.000 0.284 166 S C 0.754 175.535 174.600 0.301 0.000 1.146 166 S CA -0.711 57.607 58.200 0.197 0.000 0.997 166 S CB 0.769 63.924 63.200 -0.075 0.000 1.081 166 S HN 0.777 nan 8.310 nan 0.000 0.553 167 N N -0.516 118.369 118.700 0.309 0.000 2.383 167 N HA 0.000 4.739 4.740 -0.002 0.000 0.192 167 N C -0.367 175.381 175.510 0.396 0.000 1.141 167 N CA -0.019 53.230 53.050 0.332 0.000 0.851 167 N CB -0.431 38.170 38.487 0.190 0.000 0.976 167 N HN 0.527 nan 8.380 nan 0.000 0.465 168 F N 1.438 121.461 119.950 0.122 0.000 2.894 168 F HA 0.416 4.942 4.527 -0.002 0.000 0.310 168 F C 0.241 176.073 175.800 0.054 0.000 1.204 168 F CA -0.469 57.574 58.000 0.071 0.000 1.290 168 F CB -0.283 38.725 39.000 0.014 0.000 1.317 168 F HN -0.058 nan 8.300 nan 0.000 0.545 169 T N -0.012 114.603 114.554 0.102 0.000 2.693 169 T HA 0.470 4.819 4.350 -0.002 0.000 0.304 169 T C -0.647 174.086 174.700 0.055 0.000 1.471 169 T CA -0.588 61.495 62.100 -0.028 0.000 0.993 169 T CB 0.648 69.466 68.868 -0.083 0.000 1.554 169 T HN -0.060 nan 8.240 nan 0.000 0.496 170 I N 2.132 122.679 120.570 -0.040 0.000 2.575 170 I HA 0.333 4.502 4.170 -0.002 0.000 0.285 170 I C -0.835 175.235 176.117 -0.079 0.000 1.085 170 I CA -0.277 61.029 61.300 0.011 0.000 1.403 170 I CB 0.490 38.468 38.000 -0.037 0.000 1.409 170 I HN 0.510 nan 8.210 nan 0.000 0.557 171 Y N 4.458 124.756 120.300 -0.004 0.000 2.393 171 Y HA 0.426 4.975 4.550 -0.002 0.000 0.341 171 Y C 0.172 176.070 175.900 -0.002 0.000 0.988 171 Y CA -0.707 57.397 58.100 0.006 0.000 1.078 171 Y CB 1.367 39.842 38.460 0.024 0.000 1.203 171 Y HN 0.500 nan 8.280 nan 0.000 0.453 172 N N 1.028 119.765 118.700 0.062 0.000 2.328 172 N HA 0.653 5.392 4.740 -0.002 0.000 0.299 172 N C -1.083 174.456 175.510 0.048 0.000 1.179 172 N CA -0.952 52.120 53.050 0.037 0.000 0.793 172 N CB 2.060 40.542 38.487 -0.008 0.000 1.366 172 N HN 0.660 nan 8.380 nan 0.000 0.493 173 A N 0.488 123.327 122.820 0.032 0.000 2.488 173 A HA 0.128 4.447 4.320 -0.002 0.000 0.249 173 A C 1.242 178.840 177.584 0.022 0.000 1.083 173 A CA -0.139 51.915 52.037 0.029 0.000 0.768 173 A CB -0.039 18.971 19.000 0.017 0.000 1.017 173 A HN 0.755 nan 8.150 nan 0.000 0.496 174 S N 1.447 117.163 115.700 0.027 0.000 2.522 174 S HA 0.434 4.903 4.470 -0.002 0.000 0.227 174 S C 0.656 175.264 174.600 0.013 0.000 0.986 174 S CA 0.614 58.826 58.200 0.020 0.000 0.929 174 S CB -0.300 62.916 63.200 0.027 0.000 0.769 174 S HN 1.958 nan 8.310 nan 0.000 0.529 175 A N 0.146 122.974 122.820 0.013 0.000 2.610 175 A HA 0.822 5.141 4.320 -0.002 0.000 0.291 175 A C -0.668 176.921 177.584 0.007 0.000 1.086 175 A CA -0.514 51.529 52.037 0.009 0.000 0.677 175 A CB 0.570 19.576 19.000 0.009 0.000 1.278 175 A HN 0.819 nan 8.150 nan 0.000 0.414 176 A N -0.300 122.522 122.820 0.005 0.000 2.340 176 A HA 0.881 5.200 4.320 -0.002 0.000 0.268 176 A C 0.713 178.299 177.584 0.004 0.000 1.100 176 A CA 0.595 52.634 52.037 0.003 0.000 0.803 176 A CB 0.360 19.361 19.000 0.001 0.000 1.043 176 A HN 2.766 nan 8.150 nan 0.000 0.488 177 G N 0.432 109.234 108.800 0.003 0.000 2.351 177 G HA2 0.367 4.326 3.960 -0.002 0.000 0.279 177 G HA3 0.367 4.326 3.960 -0.002 0.000 0.279 177 G C -1.178 173.723 174.900 0.002 0.000 1.297 177 G CA -0.407 44.694 45.100 0.003 0.000 0.886 177 G HN 0.818 nan 8.290 nan 0.000 0.493 178 K N 0.096 120.497 120.400 0.002 0.000 2.221 178 K HA 0.656 4.975 4.320 -0.002 0.000 0.258 178 K C -0.179 176.422 176.600 0.002 0.000 0.944 178 K CA -0.848 55.440 56.287 0.001 0.000 0.823 178 K CB 1.218 33.719 32.500 0.001 0.000 1.113 178 K HN 0.376 nan 8.250 nan 0.000 0.431 179 I N 5.982 126.552 120.570 0.000 0.000 2.406 179 I HA -0.046 4.123 4.170 -0.002 0.000 0.293 179 I C 1.406 177.524 176.117 0.003 0.000 1.101 179 I CA -0.253 61.048 61.300 0.001 0.000 1.334 179 I CB 0.758 38.755 38.000 -0.006 0.000 1.421 179 I HN 0.530 nan 8.210 nan 0.000 0.513 180 V N 3.418 123.336 119.914 0.007 0.000 3.406 180 V HA 0.456 4.575 4.120 -0.002 0.000 0.263 180 V C 0.767 176.868 176.094 0.012 0.000 1.172 180 V CA 0.562 62.867 62.300 0.008 0.000 1.140 180 V CB -0.405 31.423 31.823 0.009 0.000 0.784 180 V HN 0.729 nan 8.190 nan 0.000 0.467 181 A N -0.117 122.712 122.820 0.015 0.000 2.582 181 A HA 0.781 5.100 4.320 -0.002 0.000 0.297 181 A C -1.247 176.356 177.584 0.031 0.000 1.059 181 A CA -0.460 51.590 52.037 0.023 0.000 0.705 181 A CB 1.196 20.211 19.000 0.025 0.000 1.279 181 A HN 0.257 nan 8.150 nan 0.000 0.404 182 I N 2.417 123.013 120.570 0.043 0.000 2.493 182 I HA 0.314 4.483 4.170 -0.002 0.000 0.279 182 I C -0.362 175.831 176.117 0.127 0.000 1.045 182 I CA -0.213 61.130 61.300 0.072 0.000 1.106 182 I CB 2.101 40.116 38.000 0.025 0.000 1.216 182 I HN 0.614 nan 8.210 nan 0.000 0.459 183 T N 4.639 119.277 114.554 0.140 0.000 2.837 183 T HA 0.452 4.801 4.350 -0.002 0.000 0.285 183 T C 0.389 175.174 174.700 0.142 0.000 0.984 183 T CA -0.474 61.697 62.100 0.117 0.000 1.049 183 T CB 1.625 70.529 68.868 0.059 0.000 0.947 183 T HN 0.608 nan 8.240 nan 0.000 0.472 184 A N 3.846 126.701 122.820 0.057 0.000 2.671 184 A HA 0.409 4.728 4.320 -0.002 0.000 0.306 184 A C 0.363 177.831 177.584 -0.193 0.000 1.473 184 A CA -0.527 51.406 52.037 -0.174 0.000 1.155 184 A CB -0.716 18.197 19.000 -0.145 0.000 1.123 184 A HN 0.770 nan 8.150 nan 0.000 0.545 185 L N 3.727 124.822 121.223 -0.213 0.000 2.593 185 L HA 0.208 4.547 4.340 -0.002 0.000 0.287 185 L C 0.964 177.746 176.870 -0.147 0.000 1.243 185 L CA 1.952 56.708 54.840 -0.140 0.000 0.890 185 L CB -0.573 41.413 42.059 -0.121 0.000 1.134 185 L HN 1.669 nan 8.230 nan 0.000 0.502 186 S N 1.954 117.600 115.700 -0.091 0.000 3.639 186 S HA -0.251 4.218 4.470 -0.002 0.000 0.806 186 S C -0.145 174.407 174.600 -0.080 0.000 1.494 186 S CA 0.601 58.755 58.200 -0.076 0.000 1.280 186 S CB -0.848 62.307 63.200 -0.075 0.000 0.406 186 S HN 1.086 nan 8.310 nan 0.000 0.592 187 E N 1.977 122.142 120.200 -0.058 0.000 2.220 187 E HA 0.168 4.517 4.350 -0.002 0.000 0.272 187 E C 0.854 177.419 176.600 -0.058 0.000 1.099 187 E CA -0.092 56.278 56.400 -0.051 0.000 0.907 187 E CB 0.081 29.761 29.700 -0.034 0.000 1.022 187 E HN 0.605 nan 8.360 nan 0.000 0.428 188 K N 3.035 123.394 120.400 -0.069 0.000 4.777 188 K HA -0.378 3.941 4.320 -0.002 0.000 0.247 188 K C 1.175 177.720 176.600 -0.091 0.000 0.718 188 K CA 1.892 58.138 56.287 -0.069 0.000 0.778 188 K CB -1.570 30.905 32.500 -0.042 0.000 0.780 188 K HN 0.655 nan 8.250 nan 0.000 0.811 189 K N -0.020 120.341 120.400 -0.065 0.000 4.362 189 K HA -0.309 4.010 4.320 -0.002 0.000 0.360 189 K C 0.743 177.291 176.600 -0.087 0.000 0.683 189 K CA 3.418 59.667 56.287 -0.063 0.000 1.248 189 K CB -1.386 31.078 32.500 -0.060 0.000 0.915 189 K HN 1.193 nan 8.250 nan 0.000 0.740 190 G N -3.247 105.470 108.800 -0.137 0.000 2.325 190 G HA2 0.541 4.500 3.960 -0.002 0.000 0.297 190 G HA3 0.541 4.500 3.960 -0.002 0.000 0.297 190 G C -0.028 174.712 174.900 -0.266 0.000 1.448 190 G CA 0.157 45.139 45.100 -0.196 0.000 0.838 190 G HN 1.360 nan 8.290 nan 0.000 0.579 191 G N -1.752 106.826 108.800 -0.370 0.000 2.612 191 G HA2 0.479 4.438 3.960 -0.002 0.000 0.686 191 G HA3 0.479 4.438 3.960 -0.002 0.000 0.686 191 G C -1.003 173.524 174.900 -0.622 0.000 1.274 191 G CA -0.154 44.765 45.100 -0.301 0.000 0.849 191 G HN 1.544 nan 8.290 nan 0.000 0.595 192 F N -0.396 119.521 119.950 -0.054 0.000 2.662 192 F HA 0.681 5.207 4.527 -0.002 0.000 0.312 192 F C 0.111 175.892 175.800 -0.032 0.000 1.113 192 F CA -0.786 57.192 58.000 -0.036 0.000 0.951 192 F CB 2.387 41.368 39.000 -0.031 0.000 1.344 192 F HN 0.494 nan 8.300 nan 0.000 0.462 193 E N 1.366 121.683 120.200 0.195 0.000 2.220 193 E HA 0.500 4.849 4.350 -0.002 0.000 0.256 193 E C -1.571 175.090 176.600 0.102 0.000 0.881 193 E CA -0.594 55.869 56.400 0.106 0.000 0.766 193 E CB 2.445 32.182 29.700 0.062 0.000 1.187 193 E HN 0.243 nan 8.360 nan 0.000 0.419 194 V N 2.747 122.707 119.914 0.077 0.000 2.350 194 V HA 0.202 4.321 4.120 -0.002 0.000 0.276 194 V C 0.002 176.119 176.094 0.038 0.000 1.028 194 V CA -0.534 61.795 62.300 0.049 0.000 0.860 194 V CB 1.352 33.193 31.823 0.030 0.000 0.990 194 V HN 0.563 nan 8.190 nan 0.000 0.453 195 S N 6.395 122.114 115.700 0.031 0.000 2.452 195 S HA 0.627 5.096 4.470 -0.002 0.000 0.284 195 S C -0.217 174.394 174.600 0.018 0.000 1.171 195 S CA -0.290 57.925 58.200 0.025 0.000 1.064 195 S CB 0.525 63.739 63.200 0.023 0.000 0.967 195 S HN 0.540 nan 8.310 nan 0.000 0.484 196 I N 2.643 123.224 120.570 0.017 0.000 2.389 196 I HA 0.295 4.464 4.170 -0.002 0.000 0.288 196 I C 0.247 176.371 176.117 0.011 0.000 0.999 196 I CA -0.400 60.907 61.300 0.013 0.000 1.129 196 I CB 1.552 39.560 38.000 0.013 0.000 1.288 196 I HN 0.552 nan 8.210 nan 0.000 0.444 197 E N 7.563 127.769 120.200 0.009 0.000 2.089 197 E HA 0.230 4.579 4.350 -0.002 0.000 0.284 197 E C -0.489 176.115 176.600 0.006 0.000 1.023 197 E CA -0.566 55.838 56.400 0.007 0.000 0.819 197 E CB 0.777 30.481 29.700 0.006 0.000 1.076 197 E HN 0.438 nan 8.360 nan 0.000 0.396 198 K N 1.998 122.401 120.400 0.006 0.000 2.188 198 K HA 0.091 4.410 4.320 -0.002 0.000 0.246 198 K C 1.096 177.698 176.600 0.004 0.000 1.026 198 K CA 0.284 56.574 56.287 0.005 0.000 0.871 198 K CB 0.437 32.940 32.500 0.005 0.000 1.042 198 K HN 0.598 nan 8.250 nan 0.000 0.509 199 A N 1.577 124.399 122.820 0.003 0.000 1.933 199 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 199 A C 1.554 179.140 177.584 0.003 0.000 1.175 199 A CA 2.086 54.124 52.037 0.002 0.000 0.628 199 A CB -0.834 18.167 19.000 0.002 0.000 0.814 199 A HN 0.878 nan 8.150 nan 0.000 0.444 200 N N -1.511 117.191 118.700 0.003 0.000 2.521 200 N HA 0.279 5.018 4.740 -0.002 0.000 0.188 200 N C 1.010 176.522 175.510 0.003 0.000 1.146 200 N CA 1.337 54.389 53.050 0.003 0.000 0.893 200 N CB -0.108 38.380 38.487 0.003 0.000 0.975 200 N HN 0.729 nan 8.380 nan 0.000 0.451 201 G N -0.609 108.193 108.800 0.004 0.000 2.194 201 G HA2 -0.338 3.622 3.960 -0.002 0.000 0.236 201 G HA3 -0.338 3.622 3.960 -0.002 0.000 0.236 201 G C -0.252 174.651 174.900 0.005 0.000 0.987 201 G CA 0.128 45.231 45.100 0.004 0.000 0.635 201 G HN 0.631 nan 8.290 nan 0.000 0.520 202 E N 0.578 120.781 120.200 0.005 0.000 2.360 202 E HA 0.455 4.804 4.350 -0.002 0.000 0.269 202 E C -0.124 176.480 176.600 0.008 0.000 1.022 202 E CA -0.383 56.021 56.400 0.006 0.000 0.887 202 E CB 0.877 30.580 29.700 0.006 0.000 0.990 202 E HN 0.145 nan 8.360 nan 0.000 0.426 203 V N 5.821 125.740 119.914 0.009 0.000 2.398 203 V HA 0.268 4.387 4.120 -0.002 0.000 0.286 203 V C -0.097 176.005 176.094 0.013 0.000 1.026 203 V CA -0.700 61.607 62.300 0.011 0.000 0.868 203 V CB 1.252 33.082 31.823 0.011 0.000 0.982 203 V HN 0.566 nan 8.190 nan 0.000 0.443 204 V N 3.508 123.431 119.914 0.015 0.000 2.581 204 V HA 0.787 4.906 4.120 -0.002 0.000 0.303 204 V C -0.437 175.670 176.094 0.023 0.000 1.041 204 V CA -0.718 61.593 62.300 0.018 0.000 0.907 204 V CB 1.826 33.660 31.823 0.018 0.000 0.994 204 V HN 0.459 nan 8.190 nan 0.000 0.442 205 V N 3.269 123.199 119.914 0.026 0.000 2.357 205 V HA 0.460 4.579 4.120 -0.002 0.000 0.284 205 V C -0.764 175.355 176.094 0.041 0.000 1.018 205 V CA -0.268 62.052 62.300 0.032 0.000 0.841 205 V CB 1.171 33.012 31.823 0.029 0.000 0.991 205 V HN 0.956 nan 8.190 nan 0.000 0.437 206 D N 4.365 124.795 120.400 0.049 0.000 2.274 206 D HA 0.354 4.993 4.640 -0.002 0.000 0.239 206 D C -0.044 176.299 176.300 0.071 0.000 1.104 206 D CA -0.307 53.732 54.000 0.066 0.000 0.840 206 D CB 1.599 42.443 40.800 0.073 0.000 1.100 206 D HN 0.425 nan 8.370 nan 0.000 0.477 207 K N 2.180 122.623 120.400 0.073 0.000 2.201 207 K HA 0.508 4.827 4.320 -0.002 0.000 0.278 207 K C -0.064 176.547 176.600 0.018 0.000 1.027 207 K CA -0.411 55.906 56.287 0.050 0.000 0.909 207 K CB 1.523 34.047 32.500 0.041 0.000 1.062 207 K HN 0.329 nan 8.250 nan 0.000 0.465 208 I N 5.449 126.001 120.570 -0.030 0.000 2.418 208 I HA 0.278 4.447 4.170 -0.002 0.000 0.287 208 I C -2.039 173.966 176.117 -0.187 0.000 1.008 208 I CA -2.529 58.646 61.300 -0.209 0.000 1.104 208 I CB 1.971 39.929 38.000 -0.069 0.000 1.264 208 I HN 0.434 nan 8.210 nan 0.000 0.438 209 P HA 0.171 nan 4.420 nan 0.000 0.274 209 P C -0.544 176.701 177.300 -0.091 0.000 1.246 209 P CA -0.359 62.638 63.100 -0.172 0.000 0.795 209 P CB 0.943 32.551 31.700 -0.153 0.000 1.006 210 A N 0.353 123.145 122.820 -0.048 0.000 2.462 210 A HA 0.522 4.841 4.320 -0.002 0.000 0.243 210 A C 1.171 178.779 177.584 0.040 0.000 1.076 210 A CA 0.887 52.920 52.037 -0.007 0.000 0.773 210 A CB -0.947 18.034 19.000 -0.032 0.000 1.010 210 A HN 0.845 nan 8.150 nan 0.000 0.493 211 G N 1.633 110.483 108.800 0.084 0.000 3.145 211 G HA2 -0.052 3.907 3.960 -0.002 0.000 0.195 211 G HA3 -0.052 3.907 3.960 -0.002 0.000 0.195 211 G C -2.505 172.473 174.900 0.130 0.000 2.278 211 G CA 0.027 45.201 45.100 0.123 0.000 1.441 211 G HN 0.851 nan 8.290 nan 0.000 0.452 212 P HA 0.391 nan 4.420 nan 0.000 0.275 212 P C -1.243 176.106 177.300 0.082 0.000 1.228 212 P CA 0.156 63.313 63.100 0.096 0.000 0.786 212 P CB 1.078 32.849 31.700 0.118 0.000 0.927 213 D N 1.924 122.355 120.400 0.052 0.000 2.210 213 D HA 0.269 4.908 4.640 -0.002 0.000 0.249 213 D C 0.554 176.825 176.300 -0.048 0.000 1.078 213 D CA -0.338 53.675 54.000 0.021 0.000 0.875 213 D CB 1.300 42.112 40.800 0.021 0.000 1.175 213 D HN 0.258 nan 8.370 nan 0.000 0.440 214 L N 1.891 123.019 121.223 -0.158 0.000 2.439 214 L HA 0.182 4.521 4.340 -0.002 0.000 0.269 214 L C 1.471 178.262 176.870 -0.132 0.000 1.179 214 L CA -0.038 54.669 54.840 -0.221 0.000 0.828 214 L CB 0.551 42.330 42.059 -0.467 0.000 1.106 214 L HN 0.450 nan 8.230 nan 0.000 0.467 215 I N 0.768 121.280 120.570 -0.097 0.000 4.102 215 I HA 0.240 4.409 4.170 -0.002 0.000 0.325 215 I C -0.128 175.953 176.117 -0.061 0.000 1.471 215 I CA -0.431 60.831 61.300 -0.063 0.000 1.133 215 I CB 0.706 38.684 38.000 -0.037 0.000 1.184 215 I HN 0.293 nan 8.210 nan 0.000 0.451 216 V N -0.173 119.691 119.914 -0.084 0.000 3.074 216 V HA 0.746 4.865 4.120 -0.002 0.000 0.314 216 V C -0.681 175.365 176.094 -0.081 0.000 1.117 216 V CA -0.617 61.642 62.300 -0.068 0.000 1.014 216 V CB 1.970 33.759 31.823 -0.056 0.000 1.057 216 V HN 0.439 nan 8.190 nan 0.000 0.438 217 K N 0.099 120.466 120.400 -0.055 0.000 2.480 217 K HA 0.630 4.949 4.320 -0.002 0.000 0.258 217 K C -0.802 175.779 176.600 -0.031 0.000 0.990 217 K CA -0.831 55.428 56.287 -0.048 0.000 0.857 217 K CB 2.438 34.916 32.500 -0.035 0.000 1.384 217 K HN 0.732 nan 8.250 nan 0.000 0.446 218 E N -0.051 120.136 120.200 -0.022 0.000 2.437 218 E HA 0.107 4.456 4.350 -0.002 0.000 0.263 218 E C 0.641 177.236 176.600 -0.007 0.000 1.030 218 E CA 1.181 57.575 56.400 -0.010 0.000 0.934 218 E CB 0.327 30.026 29.700 -0.001 0.000 0.943 218 E HN 0.915 nan 8.360 nan 0.000 0.444 219 G N 2.128 110.925 108.800 -0.004 0.000 2.253 219 G HA2 -0.369 3.591 3.960 -0.002 0.000 0.251 219 G HA3 -0.369 3.591 3.960 -0.002 0.000 0.251 219 G C 0.347 175.244 174.900 -0.005 0.000 0.998 219 G CA 0.516 45.614 45.100 -0.003 0.000 0.621 219 G HN 0.573 nan 8.290 nan 0.000 0.524 220 Q N 1.284 121.078 119.800 -0.009 0.000 2.327 220 Q HA 0.538 4.877 4.340 -0.002 0.000 0.254 220 Q C -0.365 175.630 176.000 -0.007 0.000 0.952 220 Q CA 0.280 56.077 55.803 -0.010 0.000 0.884 220 Q CB 0.513 29.241 28.738 -0.015 0.000 1.224 220 Q HN 0.220 nan 8.270 nan 0.000 0.422 221 T N 3.708 118.258 114.554 -0.006 0.000 2.799 221 T HA 0.459 4.808 4.350 -0.002 0.000 0.286 221 T C -0.530 174.167 174.700 -0.005 0.000 0.973 221 T CA -0.608 61.489 62.100 -0.004 0.000 1.035 221 T CB 0.965 69.831 68.868 -0.003 0.000 0.932 221 T HN 0.517 nan 8.240 nan 0.000 0.469 222 V N 1.737 121.649 119.914 -0.003 0.000 2.960 222 V HA 0.722 4.841 4.120 -0.002 0.000 0.315 222 V C -0.571 175.523 176.094 -0.001 0.000 1.087 222 V CA -1.198 61.100 62.300 -0.003 0.000 0.982 222 V CB 1.905 33.726 31.823 -0.002 0.000 1.039 222 V HN 0.710 nan 8.190 nan 0.000 0.437 223 Q N 1.478 121.276 119.800 -0.002 0.000 2.205 223 Q HA 0.770 5.109 4.340 -0.002 0.000 0.249 223 Q C 0.175 176.175 176.000 -0.000 0.000 0.948 223 Q CA -0.023 55.779 55.803 -0.002 0.000 0.895 223 Q CB 1.679 30.416 28.738 -0.003 0.000 1.249 223 Q HN 1.305 nan 8.270 nan 0.000 0.458 224 A N 2.128 124.948 122.820 -0.000 0.000 2.511 224 A HA 0.115 4.434 4.320 -0.002 0.000 0.242 224 A C -0.188 177.395 177.584 -0.002 0.000 1.069 224 A CA 0.531 52.568 52.037 0.000 0.000 0.763 224 A CB -0.074 18.926 19.000 -0.000 0.000 1.001 224 A HN 0.958 nan 8.150 nan 0.000 0.498 225 D N -0.727 119.672 120.400 -0.001 0.000 2.946 225 D HA -0.170 4.469 4.640 -0.002 0.000 0.202 225 D C 0.434 176.730 176.300 -0.006 0.000 1.068 225 D CA 1.690 55.687 54.000 -0.006 0.000 1.011 225 D CB -1.197 39.596 40.800 -0.011 0.000 1.105 225 D HN 0.918 nan 8.370 nan 0.000 0.425 226 Q N 1.225 121.024 119.800 -0.002 0.000 2.311 226 Q HA 0.219 4.558 4.340 -0.002 0.000 0.272 226 Q C -2.546 173.454 176.000 0.001 0.000 1.012 226 Q CA -1.066 54.735 55.803 -0.003 0.000 0.891 226 Q CB 0.900 29.636 28.738 -0.003 0.000 1.201 226 Q HN -0.096 nan 8.270 nan 0.000 0.391 227 P HA -0.064 nan 4.420 nan 0.000 0.264 227 P C -0.416 176.889 177.300 0.009 0.000 1.193 227 P CA 0.590 63.694 63.100 0.006 0.000 0.763 227 P CB 0.495 32.194 31.700 -0.003 0.000 0.810 228 L N 1.465 122.705 121.223 0.027 0.000 2.590 228 L HA 0.164 4.503 4.340 -0.002 0.000 0.227 228 L C 1.223 178.089 176.870 -0.006 0.000 1.099 228 L CA 0.439 55.284 54.840 0.009 0.000 0.872 228 L CB -0.136 41.938 42.059 0.025 0.000 1.088 228 L HN 0.453 nan 8.230 nan 0.000 0.479 229 T N -3.411 111.159 114.554 0.026 0.000 2.838 229 T HA 0.352 4.701 4.350 -0.002 0.000 0.292 229 T C -0.262 174.448 174.700 0.018 0.000 1.113 229 T CA -0.945 61.167 62.100 0.020 0.000 1.008 229 T CB 2.109 71.020 68.868 0.073 0.000 1.259 229 T HN 0.051 nan 8.240 nan 0.000 0.520 230 N N 0.600 119.307 118.700 0.011 0.000 2.431 230 N HA 0.199 4.938 4.740 -0.002 0.000 0.289 230 N C -0.696 174.813 175.510 -0.003 0.000 1.277 230 N CA -0.743 52.306 53.050 -0.001 0.000 0.972 230 N CB 0.193 38.677 38.487 -0.005 0.000 1.143 230 N HN 0.874 nan 8.380 nan 0.000 0.578 231 N N -0.116 118.563 118.700 -0.034 0.000 2.476 231 N HA 0.243 4.982 4.740 -0.002 0.000 0.257 231 N C -1.840 173.591 175.510 -0.131 0.000 0.970 231 N CA -1.747 51.254 53.050 -0.081 0.000 0.938 231 N CB 1.528 39.957 38.487 -0.096 0.000 1.144 231 N HN 0.389 nan 8.380 nan 0.000 0.500 232 P HA -0.065 nan 4.420 nan 0.000 0.236 232 P C -0.349 176.605 177.300 -0.577 0.000 1.177 232 P CA 0.400 63.375 63.100 -0.208 0.000 0.773 232 P CB 0.015 31.695 31.700 -0.032 0.000 0.878 233 N N 1.108 119.290 118.700 -0.863 0.000 2.434 233 N HA 0.087 4.826 4.740 -0.002 0.000 0.268 233 N C 0.944 176.252 175.510 -0.336 0.000 1.256 233 N CA -0.241 52.186 53.050 -1.039 0.000 0.914 233 N CB 0.582 38.699 38.487 -0.617 0.000 1.088 233 N HN -0.144 nan 8.380 nan 0.000 0.478 234 V N 1.004 120.875 119.914 -0.071 0.000 3.380 234 V HA 0.478 4.597 4.120 -0.002 0.000 0.307 234 V C 0.958 177.127 176.094 0.125 0.000 1.434 234 V CA -0.053 62.292 62.300 0.074 0.000 1.075 234 V CB 0.083 31.993 31.823 0.144 0.000 0.954 234 V HN 0.541 nan 8.190 nan 0.000 0.444 235 G N -0.289 108.604 108.800 0.155 0.000 2.857 235 G HA2 0.817 4.776 3.960 -0.002 0.000 0.217 235 G HA3 0.817 4.776 3.960 -0.002 0.000 0.217 235 G C -0.054 174.909 174.900 0.105 0.000 1.357 235 G CA -0.496 44.678 45.100 0.123 0.000 1.033 235 G HN 1.301 nan 8.290 nan 0.000 0.571 236 G N -2.291 106.572 108.800 0.106 0.000 2.340 236 G HA2 0.476 4.435 3.960 -0.002 0.000 0.298 236 G HA3 0.476 4.435 3.960 -0.002 0.000 0.298 236 G C -2.035 172.947 174.900 0.137 0.000 1.498 236 G CA -0.675 44.499 45.100 0.123 0.000 0.847 236 G HN 0.928 nan 8.290 nan 0.000 0.594 237 F N 0.905 120.848 119.950 -0.010 0.000 2.480 237 F HA 0.851 5.377 4.527 -0.001 0.000 0.329 237 F C 0.322 176.099 175.800 -0.038 0.000 1.091 237 F CA -0.054 57.910 58.000 -0.060 0.000 0.972 237 F CB 2.193 41.158 39.000 -0.058 0.000 1.150 237 F HN 0.862 nan 8.300 nan 0.000 0.467 238 G N 4.135 112.336 108.800 -0.998 0.000 2.612 238 G HA2 0.560 4.519 3.960 -0.002 0.000 0.298 238 G HA3 0.560 4.519 3.960 -0.002 0.000 0.298 238 G C -2.100 172.233 174.900 -0.945 0.000 1.336 238 G CA -0.795 43.864 45.100 -0.734 0.000 0.953 238 G HN 0.648 nan 8.290 nan 0.000 0.482 239 Q N -0.841 118.656 119.800 -0.505 0.000 2.387 239 Q HA 0.742 5.081 4.340 -0.002 0.000 0.273 239 Q C -0.706 175.258 176.000 -0.059 0.000 1.089 239 Q CA -0.951 54.673 55.803 -0.298 0.000 0.824 239 Q CB 2.779 31.418 28.738 -0.166 0.000 1.367 239 Q HN 0.846 nan 8.270 nan 0.000 0.443 240 A N 1.547 124.413 122.820 0.077 0.000 2.572 240 A HA 0.670 4.989 4.320 -0.002 0.000 0.295 240 A C -1.479 176.201 177.584 0.160 0.000 1.072 240 A CA -0.605 51.508 52.037 0.126 0.000 0.691 240 A CB 1.991 21.093 19.000 0.169 0.000 1.291 240 A HN 0.684 nan 8.150 nan 0.000 0.404 241 E N -0.132 120.131 120.200 0.105 0.000 2.293 241 E HA 0.678 5.027 4.350 -0.002 0.000 0.270 241 E C -0.944 175.653 176.600 -0.005 0.000 0.879 241 E CA -0.472 55.971 56.400 0.073 0.000 0.756 241 E CB 2.562 32.334 29.700 0.120 0.000 1.208 241 E HN 0.687 nan 8.360 nan 0.000 0.428 242 T N 1.014 115.521 114.554 -0.077 0.000 2.647 242 T HA 0.450 4.799 4.350 -0.002 0.000 0.295 242 T C -1.879 172.742 174.700 -0.132 0.000 1.126 242 T CA -0.566 61.484 62.100 -0.082 0.000 1.040 242 T CB 1.436 70.263 68.868 -0.069 0.000 1.472 242 T HN 0.620 nan 8.240 nan 0.000 0.500 243 E N 0.215 120.348 120.200 -0.111 0.000 2.430 243 E HA 0.741 5.090 4.350 -0.002 0.000 0.279 243 E C -1.567 174.969 176.600 -0.108 0.000 1.003 243 E CA -0.990 55.339 56.400 -0.119 0.000 0.801 243 E CB 2.292 31.936 29.700 -0.093 0.000 1.313 243 E HN 0.618 nan 8.360 nan 0.000 0.459 244 I N 1.147 121.655 120.570 -0.103 0.000 2.692 244 I HA 0.319 4.488 4.170 -0.002 0.000 0.293 244 I C -1.683 174.418 176.117 -0.027 0.000 1.200 244 I CA -1.084 60.155 61.300 -0.102 0.000 1.036 244 I CB 2.127 40.013 38.000 -0.190 0.000 1.258 244 I HN 0.480 nan 8.210 nan 0.000 0.421 245 V N 7.234 127.132 119.914 -0.025 0.000 2.407 245 V HA 0.263 4.382 4.120 -0.002 0.000 0.278 245 V C -0.163 175.983 176.094 0.087 0.000 1.037 245 V CA -0.558 61.753 62.300 0.018 0.000 0.900 245 V CB 1.391 33.207 31.823 -0.011 0.000 0.983 245 V HN 0.456 nan 8.190 nan 0.000 0.459 246 L N 6.380 127.721 121.223 0.197 0.000 2.312 246 L HA 0.358 4.697 4.340 -0.002 0.000 0.287 246 L C 0.434 177.453 176.870 0.249 0.000 1.091 246 L CA 0.407 55.401 54.840 0.258 0.000 0.846 246 L CB 0.577 42.867 42.059 0.385 0.000 1.219 246 L HN 0.679 nan 8.230 nan 0.000 0.439 247 Q N 3.328 123.225 119.800 0.160 0.000 2.337 247 Q HA 0.054 4.393 4.340 -0.002 0.000 0.270 247 Q C -0.160 175.879 176.000 0.066 0.000 1.002 247 Q CA 0.398 56.258 55.803 0.095 0.000 0.888 247 Q CB 0.543 29.295 28.738 0.023 0.000 1.222 247 Q HN 0.667 nan 8.270 nan 0.000 0.400 248 N N 2.528 121.116 118.700 -0.187 0.000 2.472 248 N HA 0.108 4.847 4.740 -0.002 0.000 0.277 248 N C -1.926 173.363 175.510 -0.368 0.000 1.081 248 N CA -1.684 50.935 53.050 -0.719 0.000 0.973 248 N CB 1.009 39.078 38.487 -0.697 0.000 1.105 248 N HN 0.246 nan 8.380 nan 0.000 0.470 249 P HA -0.155 nan 4.420 nan 0.000 0.218 249 P C 0.500 177.716 177.300 -0.140 0.000 1.146 249 P CA 0.930 63.936 63.100 -0.157 0.000 0.813 249 P CB 0.192 31.828 31.700 -0.107 0.000 0.778 250 A N -1.252 121.457 122.820 -0.185 0.000 1.968 250 A HA 0.263 4.582 4.320 -0.002 0.000 0.217 250 A C 1.442 178.963 177.584 -0.104 0.000 1.169 250 A CA 1.827 53.788 52.037 -0.127 0.000 0.638 250 A CB -0.530 18.391 19.000 -0.132 0.000 0.812 250 A HN 0.291 nan 8.150 nan 0.000 0.446 251 R N 0.000 120.426 120.500 -0.123 0.000 2.786 251 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 251 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 251 R CB 0.000 30.259 30.300 -0.068 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535