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 2bwp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAKAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.033 176.300 -0.446 0.000 1.140 1 M CA 0.000 55.065 55.300 -0.393 0.000 0.988 1 M CB 0.000 32.502 32.600 -0.164 0.000 1.302 2 D N 1.292 121.476 120.400 -0.360 0.000 2.456 2 D HA 0.232 4.877 4.640 0.010 0.000 0.219 2 D C 0.000 176.161 176.300 -0.233 0.000 1.126 2 D CA -0.064 53.818 54.000 -0.198 0.000 0.890 2 D CB 0.533 41.278 40.800 -0.092 0.000 1.025 2 D HN 0.352 nan 8.370 nan 0.000 0.511 3 Y N 2.165 122.470 120.300 0.009 0.000 2.220 3 Y HA -0.096 4.455 4.550 0.002 0.000 0.291 3 Y C 2.256 178.164 175.900 0.012 0.000 1.129 3 Y CA 0.557 58.663 58.100 0.010 0.000 1.161 3 Y CB -0.123 38.343 38.460 0.010 0.000 0.997 3 Y HN 0.376 nan 8.280 nan 0.000 0.522 4 N N 0.384 119.179 118.700 0.159 0.000 2.223 4 N HA -0.161 4.585 4.740 0.010 0.000 0.185 4 N C 1.863 177.406 175.510 0.055 0.000 1.016 4 N CA 1.137 54.243 53.050 0.093 0.000 0.863 4 N CB -0.440 38.091 38.487 0.074 0.000 0.983 4 N HN 0.315 nan 8.380 nan 0.000 0.429 5 L N 1.366 122.607 121.223 0.030 0.000 2.046 5 L HA -0.037 4.309 4.340 0.010 0.000 0.208 5 L C 2.238 179.116 176.870 0.013 0.000 1.077 5 L CA 1.416 56.262 54.840 0.011 0.000 0.747 5 L CB -0.667 41.385 42.059 -0.012 0.000 0.896 5 L HN 0.095 nan 8.230 nan 0.000 0.432 6 A N -0.489 122.338 122.820 0.013 0.000 1.902 6 A HA -0.141 4.185 4.320 0.010 0.000 0.217 6 A C 2.247 179.858 177.584 0.045 0.000 1.181 6 A CA 1.877 53.927 52.037 0.022 0.000 0.623 6 A CB -0.859 18.152 19.000 0.019 0.000 0.818 6 A HN 0.503 nan 8.150 nan 0.000 0.443 7 L N -0.416 120.844 121.223 0.061 0.000 2.017 7 L HA -0.203 4.143 4.340 0.010 0.000 0.208 7 L C 2.071 178.976 176.870 0.059 0.000 1.073 7 L CA 1.554 56.433 54.840 0.065 0.000 0.745 7 L CB -0.709 41.393 42.059 0.072 0.000 0.894 7 L HN 0.324 nan 8.230 nan 0.000 0.432 8 D N 0.062 120.492 120.400 0.050 0.000 2.178 8 D HA -0.156 4.490 4.640 0.010 0.000 0.201 8 D C 2.173 178.501 176.300 0.047 0.000 0.980 8 D CA 1.072 55.100 54.000 0.047 0.000 0.842 8 D CB -0.007 40.812 40.800 0.032 0.000 0.948 8 D HN 0.288 nan 8.370 nan 0.000 0.472 9 K N 0.647 121.071 120.400 0.039 0.000 2.026 9 K HA -0.050 4.275 4.320 0.010 0.000 0.208 9 K C 2.165 178.793 176.600 0.047 0.000 1.048 9 K CA 1.180 57.489 56.287 0.036 0.000 0.929 9 K CB -0.082 32.432 32.500 0.024 0.000 0.713 9 K HN 0.006 nan 8.250 nan 0.000 0.439 10 A N 1.165 124.015 122.820 0.050 0.000 1.933 10 A HA -0.147 4.178 4.320 0.010 0.000 0.218 10 A C 2.092 179.717 177.584 0.068 0.000 1.175 10 A CA 1.331 53.401 52.037 0.055 0.000 0.628 10 A CB -0.557 18.476 19.000 0.054 0.000 0.814 10 A HN 0.187 nan 8.150 nan 0.000 0.444 11 I N -1.135 119.484 120.570 0.081 0.000 2.163 11 I HA -0.239 3.937 4.170 0.010 0.000 0.240 11 I C 2.777 178.960 176.117 0.110 0.000 1.081 11 I CA 1.140 62.503 61.300 0.106 0.000 1.353 11 I CB -0.372 37.704 38.000 0.127 0.000 1.054 11 I HN 0.273 nan 8.210 nan 0.000 0.407 12 Q N 1.147 121.026 119.800 0.131 0.000 2.062 12 Q HA -0.305 4.041 4.340 0.010 0.000 0.209 12 Q C 2.182 178.251 176.000 0.116 0.000 0.996 12 Q CA 1.829 57.723 55.803 0.151 0.000 0.859 12 Q CB -0.428 28.357 28.738 0.077 0.000 0.920 12 Q HN 0.397 nan 8.270 nan 0.000 0.415 13 K N 0.089 120.534 120.400 0.075 0.000 2.228 13 K HA -0.160 4.166 4.320 0.010 0.000 0.205 13 K C 2.148 178.785 176.600 0.061 0.000 1.045 13 K CA 0.968 57.290 56.287 0.058 0.000 0.931 13 K CB -0.087 32.441 32.500 0.047 0.000 0.727 13 K HN 0.164 nan 8.250 nan 0.000 0.458 14 L N -0.651 120.607 121.223 0.058 0.000 2.044 14 L HA -0.151 4.195 4.340 0.010 0.000 0.205 14 L C 2.427 179.320 176.870 0.039 0.000 1.075 14 L CA 0.866 55.737 54.840 0.052 0.000 0.747 14 L CB -0.680 41.429 42.059 0.084 0.000 0.903 14 L HN 0.280 nan 8.230 nan 0.000 0.435 15 H N 0.156 119.272 119.070 0.078 0.000 2.353 15 H HA -0.153 4.409 4.556 0.009 0.000 0.300 15 H C 1.717 177.055 175.328 0.017 0.000 1.090 15 H CA 1.577 57.627 56.048 0.005 0.000 1.327 15 H CB -0.173 29.526 29.762 -0.104 0.000 1.383 15 H HN 0.348 nan 8.280 nan 0.000 0.508 16 D N 0.699 121.179 120.400 0.134 0.000 2.218 16 D HA -0.100 4.546 4.640 0.010 0.000 0.204 16 D C 1.551 177.883 176.300 0.053 0.000 0.976 16 D CA 0.899 54.943 54.000 0.073 0.000 0.853 16 D CB -0.140 40.690 40.800 0.051 0.000 0.939 16 D HN 0.567 nan 8.370 nan 0.000 0.481 17 E N -0.827 119.407 120.200 0.056 0.000 2.474 17 E HA 0.223 4.579 4.350 0.010 0.000 0.195 17 E C 1.274 177.910 176.600 0.059 0.000 1.039 17 E CA 0.272 56.695 56.400 0.038 0.000 0.881 17 E CB 0.575 30.289 29.700 0.023 0.000 0.970 17 E HN 0.217 nan 8.360 nan 0.000 0.486 18 G N 2.846 111.696 108.800 0.083 0.000 2.189 18 G HA2 -0.398 3.568 3.960 0.010 0.000 0.267 18 G HA3 -0.398 3.568 3.960 0.010 0.000 0.267 18 G C 1.012 175.976 174.900 0.107 0.000 0.975 18 G CA 0.871 46.029 45.100 0.097 0.000 0.644 18 G HN 0.434 nan 8.290 nan 0.000 0.537 19 R N -0.677 119.886 120.500 0.105 0.000 2.356 19 R HA 0.338 4.684 4.340 0.010 0.000 0.234 19 R C 0.715 177.061 176.300 0.078 0.000 0.929 19 R CA -0.445 55.717 56.100 0.103 0.000 1.084 19 R CB 0.013 30.394 30.300 0.134 0.000 1.105 19 R HN 0.396 nan 8.270 nan 0.000 0.515 20 Y N 2.454 122.713 120.300 -0.068 0.000 2.465 20 Y HA 0.118 4.673 4.550 0.009 0.000 0.331 20 Y C -0.185 175.656 175.900 -0.099 0.000 1.102 20 Y CA -0.237 57.765 58.100 -0.163 0.000 1.358 20 Y CB 0.575 38.803 38.460 -0.386 0.000 1.213 20 Y HN 0.009 nan 8.280 nan 0.000 0.525 21 R N 4.089 124.290 120.500 -0.498 0.000 2.265 21 R HA 0.315 4.661 4.340 0.010 0.000 0.319 21 R C -0.683 175.336 176.300 -0.469 0.000 1.006 21 R CA -0.527 55.380 56.100 -0.322 0.000 0.880 21 R CB 1.024 31.208 30.300 -0.193 0.000 1.077 21 R HN 0.612 nan 8.270 nan 0.000 0.454 22 T N 4.490 118.955 114.554 -0.147 0.000 2.749 22 T HA 0.332 4.688 4.350 0.010 0.000 0.287 22 T C -0.290 174.433 174.700 0.037 0.000 0.970 22 T CA -0.413 61.632 62.100 -0.092 0.000 0.980 22 T CB 0.258 69.171 68.868 0.074 0.000 0.924 22 T HN 0.155 nan 8.240 nan 0.000 0.456 23 F N 2.691 122.653 119.950 0.020 0.000 2.382 23 F HA 0.426 4.959 4.527 0.009 0.000 0.331 23 F C 0.605 176.423 175.800 0.030 0.000 1.121 23 F CA -1.854 56.159 58.000 0.021 0.000 1.183 23 F CB 0.284 39.291 39.000 0.012 0.000 1.207 23 F HN 0.260 nan 8.300 nan 0.000 0.555 24 I N 2.275 122.962 120.570 0.194 0.000 2.354 24 I HA 0.128 4.304 4.170 0.010 0.000 0.292 24 I C -0.074 176.071 176.117 0.047 0.000 0.989 24 I CA -0.766 60.535 61.300 0.003 0.000 1.188 24 I CB 1.076 38.784 38.000 -0.487 0.000 1.342 24 I HN 0.454 nan 8.210 nan 0.000 0.457 25 D N 8.076 128.592 120.400 0.194 0.000 2.347 25 D HA 0.415 5.061 4.640 0.010 0.000 0.235 25 D C -0.456 175.956 176.300 0.187 0.000 1.149 25 D CA -0.152 53.944 54.000 0.159 0.000 0.850 25 D CB 0.862 41.749 40.800 0.146 0.000 1.061 25 D HN 0.511 nan 8.370 nan 0.000 0.487 26 I N -0.314 120.305 120.570 0.081 0.000 3.002 26 I HA 0.608 4.784 4.170 0.010 0.000 0.310 26 I C -0.947 175.198 176.117 0.047 0.000 1.087 26 I CA -0.873 60.471 61.300 0.075 0.000 1.017 26 I CB 2.517 40.520 38.000 0.006 0.000 1.226 26 I HN 0.027 nan 8.210 nan 0.000 0.443 27 E N 2.939 123.170 120.200 0.051 0.000 2.316 27 E HA 0.377 4.733 4.350 0.010 0.000 0.254 27 E C -1.295 175.330 176.600 0.043 0.000 0.902 27 E CA -0.745 55.679 56.400 0.040 0.000 0.801 27 E CB 1.751 31.478 29.700 0.044 0.000 1.270 27 E HN 0.466 nan 8.360 nan 0.000 0.414 28 R N 1.940 122.446 120.500 0.011 0.000 2.537 28 R HA 0.028 4.374 4.340 0.010 0.000 0.280 28 R C 0.161 176.575 176.300 0.190 0.000 1.058 28 R CA 0.217 56.309 56.100 -0.015 0.000 1.057 28 R CB 0.603 30.728 30.300 -0.291 0.000 0.973 28 R HN 0.510 nan 8.270 nan 0.000 0.438 29 E N 3.612 123.959 120.200 0.246 0.000 1.941 29 E HA -0.026 4.330 4.350 0.010 0.000 0.275 29 E C -0.350 176.443 176.600 0.322 0.000 1.113 29 E CA -0.430 56.114 56.400 0.240 0.000 0.878 29 E CB 0.510 30.301 29.700 0.151 0.000 1.070 29 E HN 0.140 nan 8.360 nan 0.000 0.399 30 K N 2.800 123.330 120.400 0.217 0.000 2.511 30 K HA -0.076 4.250 4.320 0.010 0.000 0.280 30 K C 0.704 177.184 176.600 -0.200 0.000 1.008 30 K CA 1.456 57.675 56.287 -0.113 0.000 1.050 30 K CB 0.420 32.883 32.500 -0.062 0.000 0.889 30 K HN 0.862 nan 8.250 nan 0.000 0.484 31 G N 2.562 111.113 108.800 -0.415 0.000 2.199 31 G HA2 -0.287 3.679 3.960 0.010 0.000 0.254 31 G HA3 -0.287 3.679 3.960 0.010 0.000 0.254 31 G C 0.401 175.215 174.900 -0.143 0.000 0.982 31 G CA 0.480 45.427 45.100 -0.255 0.000 0.632 31 G HN 0.861 nan 8.290 nan 0.000 0.529 32 A N -0.485 122.301 122.820 -0.057 0.000 2.624 32 A HA 0.699 5.025 4.320 0.010 0.000 0.287 32 A C 0.420 178.120 177.584 0.193 0.000 1.087 32 A CA -0.324 51.747 52.037 0.057 0.000 0.964 32 A CB 0.283 19.326 19.000 0.072 0.000 1.231 32 A HN 0.502 nan 8.150 nan 0.000 0.551 33 F N 0.838 120.754 119.950 -0.057 0.000 2.642 33 F HA 0.161 4.693 4.527 0.010 0.000 0.371 33 F C -1.483 174.226 175.800 -0.151 0.000 1.120 33 F CA -0.693 57.249 58.000 -0.096 0.000 1.331 33 F CB 0.194 39.135 39.000 -0.099 0.000 1.044 33 F HN 0.123 nan 8.300 nan 0.000 0.594 34 P HA 0.023 nan 4.420 nan 0.000 0.258 34 P C 0.022 177.279 177.300 -0.072 0.000 1.416 34 P CA -0.084 62.907 63.100 -0.181 0.000 0.927 34 P CB 0.141 31.556 31.700 -0.475 0.000 1.444 35 K N 1.193 121.615 120.400 0.037 0.000 2.436 35 K HA 0.441 4.767 4.320 0.010 0.000 0.275 35 K C -0.247 176.393 176.600 0.067 0.000 0.999 35 K CA 0.021 56.351 56.287 0.073 0.000 0.980 35 K CB 0.269 32.827 32.500 0.097 0.000 0.919 35 K HN 0.054 nan 8.250 nan 0.000 0.484 36 A N 3.148 126.014 122.820 0.076 0.000 2.606 36 A HA 0.236 4.561 4.320 0.010 0.000 0.293 36 A C -1.549 176.100 177.584 0.108 0.000 1.082 36 A CA -0.753 51.328 52.037 0.073 0.000 0.685 36 A CB 1.506 20.526 19.000 0.034 0.000 1.284 36 A HN 0.738 nan 8.150 nan 0.000 0.408 37 Q N 0.821 120.683 119.800 0.102 0.000 2.294 37 Q HA 0.378 4.724 4.340 0.010 0.000 0.257 37 Q C -1.240 174.863 176.000 0.171 0.000 0.955 37 Q CA -0.357 55.514 55.803 0.114 0.000 0.936 37 Q CB 0.765 29.546 28.738 0.071 0.000 1.188 37 Q HN 0.701 nan 8.270 nan 0.000 0.420 38 W N 5.813 127.101 121.300 -0.021 0.000 2.335 38 W HA 0.338 5.004 4.660 0.009 0.000 0.307 38 W C -1.104 175.392 176.519 -0.038 0.000 1.117 38 W CA -1.054 56.258 57.345 -0.055 0.000 1.228 38 W CB 0.778 30.194 29.460 -0.073 0.000 1.240 38 W HN 0.565 nan 8.180 nan 0.000 0.468 39 N N 6.955 125.598 118.700 -0.094 0.000 2.555 39 N HA 0.130 4.876 4.740 0.010 0.000 0.244 39 N C 0.062 175.214 175.510 -0.596 0.000 1.114 39 N CA -0.082 52.799 53.050 -0.280 0.000 0.963 39 N CB 0.328 38.772 38.487 -0.070 0.000 1.276 39 N HN 0.352 nan 8.380 nan 0.000 0.510 40 R N 1.754 121.647 120.500 -1.012 0.000 2.694 40 R HA 0.091 4.437 4.340 0.010 0.000 0.268 40 R C -1.365 174.699 176.300 -0.393 0.000 1.061 40 R CA -1.171 54.273 56.100 -1.094 0.000 1.133 40 R CB 0.104 29.698 30.300 -1.177 0.000 1.020 40 R HN 0.235 nan 8.270 nan 0.000 0.475 41 P HA -0.146 nan 4.420 nan 0.000 0.226 41 P C 0.223 177.476 177.300 -0.077 0.000 1.146 41 P CA 1.148 64.216 63.100 -0.053 0.000 0.773 41 P CB 0.070 31.793 31.700 0.039 0.000 0.772 42 D N -2.258 118.065 120.400 -0.128 0.000 2.339 42 D HA 0.110 4.755 4.640 0.010 0.000 0.217 42 D C 1.436 177.670 176.300 -0.109 0.000 1.050 42 D CA 0.526 54.466 54.000 -0.100 0.000 0.856 42 D CB -0.631 40.114 40.800 -0.092 0.000 0.922 42 D HN 0.202 nan 8.370 nan 0.000 0.518 43 G N -0.644 108.071 108.800 -0.142 0.000 2.176 43 G HA2 -0.138 3.828 3.960 0.010 0.000 0.232 43 G HA3 -0.138 3.828 3.960 0.010 0.000 0.232 43 G C 0.629 175.444 174.900 -0.143 0.000 0.986 43 G CA -0.044 44.983 45.100 -0.121 0.000 0.643 43 G HN 0.771 nan 8.290 nan 0.000 0.522 44 G N -0.319 108.364 108.800 -0.194 0.000 2.562 44 G HA2 0.593 4.559 3.960 0.010 0.000 0.275 44 G HA3 0.593 4.559 3.960 0.010 0.000 0.275 44 G C -0.303 174.453 174.900 -0.239 0.000 1.196 44 G CA -0.352 44.636 45.100 -0.188 0.000 0.908 44 G HN 0.398 nan 8.290 nan 0.000 0.524 45 K N -0.161 120.139 120.400 -0.166 0.000 2.324 45 K HA 0.460 4.785 4.320 0.010 0.000 0.253 45 K C -0.656 175.899 176.600 -0.076 0.000 0.932 45 K CA -0.500 55.708 56.287 -0.133 0.000 0.799 45 K CB 2.379 34.837 32.500 -0.070 0.000 1.154 45 K HN 0.549 nan 8.250 nan 0.000 0.425 46 Q N 2.232 122.018 119.800 -0.022 0.000 2.289 46 Q HA 0.203 4.549 4.340 0.010 0.000 0.270 46 Q C -1.502 174.593 176.000 0.158 0.000 1.038 46 Q CA -0.796 55.056 55.803 0.081 0.000 0.812 46 Q CB 1.614 30.438 28.738 0.143 0.000 1.300 46 Q HN 0.469 nan 8.270 nan 0.000 0.427 47 D N 3.944 124.426 120.400 0.136 0.000 2.390 47 D HA 0.321 4.967 4.640 0.010 0.000 0.249 47 D C -0.101 176.310 176.300 0.184 0.000 1.144 47 D CA 0.438 54.525 54.000 0.144 0.000 0.880 47 D CB 0.489 41.358 40.800 0.115 0.000 1.182 47 D HN 0.523 nan 8.370 nan 0.000 0.451 48 I N -2.025 118.658 120.570 0.187 0.000 3.145 48 I HA 0.570 4.745 4.170 0.010 0.000 0.313 48 I C -0.605 175.624 176.117 0.187 0.000 1.122 48 I CA -0.848 60.573 61.300 0.202 0.000 0.987 48 I CB 2.437 40.551 38.000 0.191 0.000 1.236 48 I HN -0.053 nan 8.210 nan 0.000 0.453 49 T N 2.641 117.338 114.554 0.237 0.000 2.770 49 T HA 0.446 4.802 4.350 0.010 0.000 0.283 49 T C -0.265 174.571 174.700 0.227 0.000 0.988 49 T CA -0.404 61.823 62.100 0.213 0.000 0.957 49 T CB 1.440 70.508 68.868 0.334 0.000 0.930 49 T HN 0.401 nan 8.240 nan 0.000 0.443 50 V N 3.984 123.948 119.914 0.083 0.000 2.470 50 V HA 0.144 4.269 4.120 0.010 0.000 0.276 50 V C -0.054 176.024 176.094 -0.027 0.000 1.040 50 V CA 0.021 62.370 62.300 0.082 0.000 1.008 50 V CB 0.456 32.272 31.823 -0.013 0.000 0.990 50 V HN 1.022 nan 8.190 nan 0.000 0.477 51 W N 2.947 124.261 121.300 0.025 0.000 2.702 51 W HA 0.292 4.958 4.660 0.009 0.000 0.369 51 W C 1.329 177.756 176.519 -0.153 0.000 0.987 51 W CA -0.269 57.070 57.345 -0.011 0.000 1.702 51 W CB 0.834 30.328 29.460 0.057 0.000 1.138 51 W HN 0.827 nan 8.180 nan 0.000 0.552 52 C N -2.593 116.657 119.300 -0.084 0.000 3.657 52 C HA 0.639 5.104 4.460 0.010 0.000 0.291 52 C C 1.347 176.253 174.990 -0.140 0.000 1.572 52 C CA -0.083 58.830 59.018 -0.176 0.000 1.818 52 C CB -1.064 26.430 27.740 -0.411 0.000 2.903 52 C HN 0.073 nan 8.230 nan 0.000 0.632 53 G N 0.834 109.565 108.800 -0.115 0.000 2.636 53 G HA2 0.279 4.244 3.960 0.010 0.000 0.246 53 G HA3 0.279 4.244 3.960 0.010 0.000 0.246 53 G C 0.253 175.020 174.900 -0.223 0.000 1.216 53 G CA -0.277 44.734 45.100 -0.148 0.000 0.854 53 G HN 0.659 nan 8.290 nan 0.000 0.572 54 N N -0.940 117.547 118.700 -0.354 0.000 2.203 54 N HA 0.003 4.748 4.740 0.010 0.000 0.207 54 N C -0.084 174.986 175.510 -0.733 0.000 1.130 54 N CA -0.243 52.327 53.050 -0.800 0.000 0.861 54 N CB 0.543 38.705 38.487 -0.542 0.000 1.005 54 N HN 0.388 nan 8.380 nan 0.000 0.507 55 D N 0.365 120.568 120.400 -0.327 0.000 2.767 55 D HA -0.032 4.613 4.640 0.010 0.000 0.231 55 D C 0.589 176.878 176.300 -0.019 0.000 1.105 55 D CA -0.171 53.754 54.000 -0.126 0.000 1.024 55 D CB -0.251 40.516 40.800 -0.054 0.000 1.123 55 D HN 0.169 nan 8.370 nan 0.000 0.470 56 Y N 0.308 120.615 120.300 0.012 0.000 2.298 56 Y HA -0.142 4.414 4.550 0.010 0.000 0.287 56 Y C 1.839 177.734 175.900 -0.010 0.000 1.164 56 Y CA 1.037 59.139 58.100 0.003 0.000 1.229 56 Y CB -0.072 38.340 38.460 -0.080 0.000 0.977 56 Y HN 0.332 nan 8.280 nan 0.000 0.538 57 L N -1.885 119.428 121.223 0.150 0.000 2.906 57 L HA 0.351 4.696 4.340 0.010 0.000 0.255 57 L C 1.444 178.379 176.870 0.108 0.000 1.166 57 L CA 0.399 55.292 54.840 0.088 0.000 0.977 57 L CB 0.233 42.312 42.059 0.034 0.000 1.313 57 L HN 0.241 nan 8.230 nan 0.000 0.549 58 G N 0.272 109.157 108.800 0.142 0.000 2.153 58 G HA2 -0.317 3.649 3.960 0.010 0.000 0.252 58 G HA3 -0.317 3.649 3.960 0.010 0.000 0.252 58 G C 0.888 175.892 174.900 0.173 0.000 0.994 58 G CA 0.399 45.623 45.100 0.207 0.000 0.698 58 G HN 0.130 nan 8.290 nan 0.000 0.521 59 M N 0.380 120.068 119.600 0.146 0.000 2.374 59 M HA 0.041 4.527 4.480 0.010 0.000 0.264 59 M C 2.563 178.938 176.300 0.124 0.000 1.067 59 M CA 1.459 56.828 55.300 0.115 0.000 1.103 59 M CB -1.393 31.267 32.600 0.100 0.000 1.402 59 M HN 0.421 nan 8.290 nan 0.000 0.444 60 G N 0.734 109.651 108.800 0.196 0.000 2.535 60 G HA2 -0.203 3.762 3.960 0.010 0.000 0.218 60 G HA3 -0.203 3.762 3.960 0.010 0.000 0.218 60 G C 1.282 176.236 174.900 0.090 0.000 1.122 60 G CA 0.840 46.076 45.100 0.227 0.000 0.769 60 G HN 0.723 nan 8.290 nan 0.000 0.549 61 Q N -1.411 118.305 119.800 -0.140 0.000 2.164 61 Q HA 0.176 4.522 4.340 0.010 0.000 0.226 61 Q C 0.227 176.075 176.000 -0.254 0.000 0.813 61 Q CA -0.593 54.952 55.803 -0.430 0.000 0.978 61 Q CB -0.079 27.957 28.738 -1.170 0.000 1.149 61 Q HN 0.388 nan 8.270 nan 0.000 0.489 62 H N 2.569 121.515 119.070 -0.207 0.000 2.964 62 H HA 0.050 4.611 4.556 0.010 0.000 0.328 62 H C -1.721 173.487 175.328 -0.199 0.000 1.030 62 H CA -0.854 55.060 56.048 -0.223 0.000 1.445 62 H CB 1.525 31.126 29.762 -0.269 0.000 1.449 62 H HN 0.107 nan 8.280 nan 0.000 0.581 63 P HA -0.179 nan 4.420 nan 0.000 0.218 63 P C 1.705 178.971 177.300 -0.058 0.000 1.149 63 P CA 1.411 64.395 63.100 -0.194 0.000 0.817 63 P CB 0.084 31.635 31.700 -0.247 0.000 0.785 64 V N -3.163 116.773 119.914 0.037 0.000 2.515 64 V HA -0.152 3.974 4.120 0.010 0.000 0.250 64 V C 2.014 178.119 176.094 0.019 0.000 1.058 64 V CA 1.625 63.945 62.300 0.034 0.000 1.064 64 V CB -1.597 30.227 31.823 0.001 0.000 0.675 64 V HN -0.061 nan 8.190 nan 0.000 0.461 65 V N 0.473 120.399 119.914 0.021 0.000 2.270 65 V HA -0.161 3.965 4.120 0.010 0.000 0.245 65 V C 2.646 178.731 176.094 -0.015 0.000 1.043 65 V CA 2.422 64.723 62.300 0.001 0.000 1.014 65 V CB -0.534 31.296 31.823 0.011 0.000 0.645 65 V HN 0.490 nan 8.190 nan 0.000 0.447 66 L N 0.084 121.295 121.223 -0.020 0.000 2.056 66 L HA -0.131 4.215 4.340 0.010 0.000 0.207 66 L C 2.750 179.639 176.870 0.033 0.000 1.078 66 L CA 1.491 56.303 54.840 -0.047 0.000 0.749 66 L CB -0.879 41.170 42.059 -0.016 0.000 0.901 66 L HN 0.356 nan 8.230 nan 0.000 0.433 67 A N 0.302 123.170 122.820 0.079 0.000 1.883 67 A HA -0.210 4.116 4.320 0.010 0.000 0.217 67 A C 2.550 180.181 177.584 0.078 0.000 1.186 67 A CA 1.912 54.013 52.037 0.107 0.000 0.624 67 A CB -0.749 18.284 19.000 0.054 0.000 0.822 67 A HN 0.404 nan 8.150 nan 0.000 0.444 68 A N -0.787 122.057 122.820 0.040 0.000 1.933 68 A HA -0.103 4.223 4.320 0.010 0.000 0.218 68 A C 2.256 179.845 177.584 0.007 0.000 1.175 68 A CA 1.827 53.888 52.037 0.040 0.000 0.628 68 A CB -0.517 18.506 19.000 0.039 0.000 0.814 68 A HN 0.548 nan 8.150 nan 0.000 0.444 69 M N -1.466 118.102 119.600 -0.053 0.000 2.099 69 M HA -0.128 4.358 4.480 0.010 0.000 0.262 69 M C 2.208 178.432 176.300 -0.126 0.000 1.067 69 M CA 1.425 56.647 55.300 -0.131 0.000 1.124 69 M CB -0.618 31.862 32.600 -0.201 0.000 1.353 69 M HN 0.470 nan 8.290 nan 0.000 0.410 70 H N -0.011 119.040 119.070 -0.032 0.000 2.352 70 H HA -0.149 4.413 4.556 0.010 0.000 0.299 70 H C 2.011 177.324 175.328 -0.025 0.000 1.097 70 H CA 1.738 57.768 56.048 -0.030 0.000 1.311 70 H CB -0.409 29.338 29.762 -0.025 0.000 1.377 70 H HN 0.470 nan 8.280 nan 0.000 0.504 71 E N 0.347 120.616 120.200 0.115 0.000 2.058 71 E HA -0.136 4.220 4.350 0.010 0.000 0.194 71 E C 2.450 179.078 176.600 0.046 0.000 0.997 71 E CA 1.184 57.630 56.400 0.077 0.000 0.801 71 E CB -0.046 29.705 29.700 0.084 0.000 0.746 71 E HN 0.429 nan 8.360 nan 0.000 0.450 72 A N 0.596 123.408 122.820 -0.012 0.000 1.902 72 A HA -0.164 4.162 4.320 0.010 0.000 0.217 72 A C 2.161 179.657 177.584 -0.147 0.000 1.181 72 A CA 1.031 52.972 52.037 -0.161 0.000 0.623 72 A CB -0.645 18.113 19.000 -0.404 0.000 0.818 72 A HN 0.184 nan 8.150 nan 0.000 0.443 73 L N -0.628 120.540 121.223 -0.093 0.000 2.012 73 L HA -0.204 4.142 4.340 0.010 0.000 0.210 73 L C 2.661 179.517 176.870 -0.023 0.000 1.073 73 L CA 1.457 56.261 54.840 -0.060 0.000 0.748 73 L CB -0.537 41.504 42.059 -0.029 0.000 0.891 73 L HN 0.331 nan 8.230 nan 0.000 0.431 74 E N -0.084 120.119 120.200 0.006 0.000 2.150 74 E HA -0.138 4.218 4.350 0.010 0.000 0.193 74 E C 2.195 178.807 176.600 0.020 0.000 0.985 74 E CA 1.271 57.681 56.400 0.016 0.000 0.814 74 E CB -0.130 29.586 29.700 0.026 0.000 0.752 74 E HN 0.464 nan 8.360 nan 0.000 0.466 75 A N 0.577 123.415 122.820 0.030 0.000 1.874 75 A HA -0.070 4.256 4.320 0.010 0.000 0.214 75 A C 2.192 179.807 177.584 0.050 0.000 1.189 75 A CA 1.885 53.959 52.037 0.061 0.000 0.615 75 A CB -0.024 19.057 19.000 0.136 0.000 0.830 75 A HN 0.191 nan 8.150 nan 0.000 0.443 76 V N -5.313 114.607 119.914 0.010 0.000 3.451 76 V HA 0.604 4.730 4.120 0.010 0.000 0.288 76 V C 0.864 176.945 176.094 -0.022 0.000 1.502 76 V CA 0.593 62.898 62.300 0.008 0.000 1.026 76 V CB -0.657 31.181 31.823 0.024 0.000 0.840 76 V HN 1.815 nan 8.190 nan 0.000 0.437 77 G N 0.520 109.296 108.800 -0.039 0.000 2.582 77 G HA2 0.213 4.179 3.960 0.010 0.000 0.222 77 G HA3 0.213 4.179 3.960 0.010 0.000 0.222 77 G C 0.683 175.550 174.900 -0.055 0.000 1.311 77 G CA -0.084 44.995 45.100 -0.035 0.000 0.915 77 G HN 1.342 nan 8.290 nan 0.000 0.528 78 A N -0.830 121.966 122.820 -0.040 0.000 1.898 78 A HA 0.611 4.936 4.320 0.010 0.000 0.214 78 A C 1.684 179.240 177.584 -0.047 0.000 1.183 78 A CA 2.476 54.486 52.037 -0.046 0.000 0.622 78 A CB -0.516 18.464 19.000 -0.033 0.000 0.824 78 A HN 2.454 nan 8.150 nan 0.000 0.444 79 G N -2.365 106.417 108.800 -0.030 0.000 2.798 79 G HA2 0.420 4.386 3.960 0.010 0.000 0.286 79 G HA3 0.420 4.386 3.960 0.010 0.000 0.286 79 G C 0.711 175.616 174.900 0.008 0.000 1.389 79 G CA 0.670 45.763 45.100 -0.012 0.000 0.894 79 G HN 0.494 nan 8.290 nan 0.000 0.488 80 S N -1.800 113.924 115.700 0.039 0.000 2.414 80 S HA 0.295 4.771 4.470 0.010 0.000 0.227 80 S C 1.951 176.564 174.600 0.023 0.000 1.022 80 S CA 1.381 59.617 58.200 0.061 0.000 0.958 80 S CB -0.134 63.123 63.200 0.096 0.000 0.797 80 S HN 2.579 nan 8.310 nan 0.000 0.493 81 G N 0.070 108.876 108.800 0.010 0.000 2.157 81 G HA2 0.146 4.112 3.960 0.010 0.000 0.248 81 G HA3 0.146 4.112 3.960 0.010 0.000 0.248 81 G C 0.381 175.275 174.900 -0.009 0.000 0.979 81 G CA -0.077 45.024 45.100 0.001 0.000 0.650 81 G HN 1.525 nan 8.290 nan 0.000 0.529 82 G N -1.657 107.129 108.800 -0.023 0.000 2.576 82 G HA2 0.799 4.765 3.960 0.010 0.000 0.290 82 G HA3 0.799 4.765 3.960 0.010 0.000 0.290 82 G C -0.118 174.732 174.900 -0.083 0.000 1.442 82 G CA 0.696 45.770 45.100 -0.044 0.000 0.792 82 G HN 1.434 nan 8.290 nan 0.000 0.491 83 T N -1.126 113.366 114.554 -0.102 0.000 2.766 83 T HA 0.276 4.632 4.350 0.010 0.000 0.295 83 T C 1.477 176.046 174.700 -0.219 0.000 1.024 83 T CA -0.317 61.676 62.100 -0.178 0.000 1.018 83 T CB 1.116 69.873 68.868 -0.185 0.000 1.002 83 T HN 0.414 nan 8.240 nan 0.000 0.532 84 R N 0.894 121.200 120.500 -0.323 0.000 2.139 84 R HA -0.126 4.219 4.340 0.010 0.000 0.243 84 R C 2.151 178.363 176.300 -0.146 0.000 1.145 84 R CA 1.686 57.629 56.100 -0.263 0.000 0.976 84 R CB -1.266 28.884 30.300 -0.250 0.000 0.866 84 R HN 0.780 nan 8.270 nan 0.000 0.449 85 N N 0.691 119.307 118.700 -0.140 0.000 2.173 85 N HA -0.037 4.709 4.740 0.010 0.000 0.184 85 N C 0.432 175.894 175.510 -0.080 0.000 1.025 85 N CA 0.773 53.766 53.050 -0.095 0.000 0.852 85 N CB 0.214 38.635 38.487 -0.111 0.000 0.998 85 N HN 0.080 nan 8.380 nan 0.000 0.427 86 I N 1.160 121.679 120.570 -0.086 0.000 2.318 86 I HA 0.129 4.305 4.170 0.010 0.000 0.285 86 I C 0.337 176.423 176.117 -0.052 0.000 1.127 86 I CA -0.150 61.116 61.300 -0.056 0.000 1.243 86 I CB 0.068 38.043 38.000 -0.041 0.000 1.498 86 I HN 0.292 nan 8.210 nan 0.000 0.535 87 S N 2.002 117.673 115.700 -0.049 0.000 3.018 87 S HA -0.171 4.305 4.470 0.010 0.000 0.274 87 S C 1.107 175.681 174.600 -0.044 0.000 1.300 87 S CA 0.778 58.957 58.200 -0.035 0.000 1.179 87 S CB -1.947 61.242 63.200 -0.019 0.000 1.427 87 S HN 0.776 nan 8.310 nan 0.000 0.668 88 G N 0.160 108.907 108.800 -0.088 0.000 3.126 88 G HA2 0.390 4.356 3.960 0.010 0.000 0.224 88 G HA3 0.390 4.356 3.960 0.010 0.000 0.224 88 G C 0.202 174.951 174.900 -0.252 0.000 1.142 88 G CA 0.530 45.553 45.100 -0.127 0.000 0.759 88 G HN 0.640 nan 8.290 nan 0.000 0.550 89 T N 1.946 116.387 114.554 -0.187 0.000 2.752 89 T HA 0.449 4.805 4.350 0.010 0.000 0.295 89 T C 0.514 175.209 174.700 -0.008 0.000 0.923 89 T CA 0.216 62.211 62.100 -0.176 0.000 1.112 89 T CB 0.967 69.781 68.868 -0.089 0.000 0.884 89 T HN 0.345 nan 8.240 nan 0.000 0.525 90 T N -0.090 114.561 114.554 0.162 0.000 2.907 90 T HA 0.706 5.062 4.350 0.010 0.000 0.290 90 T C 1.531 176.373 174.700 0.238 0.000 1.066 90 T CA -0.434 61.832 62.100 0.276 0.000 1.012 90 T CB 1.462 70.592 68.868 0.437 0.000 1.184 90 T HN 0.302 nan 8.240 nan 0.000 0.522 91 A N -0.122 122.762 122.820 0.106 0.000 1.972 91 A HA 0.066 4.392 4.320 0.010 0.000 0.219 91 A C 1.919 179.454 177.584 -0.082 0.000 1.169 91 A CA 1.189 53.197 52.037 -0.048 0.000 0.635 91 A CB -1.438 17.450 19.000 -0.187 0.000 0.810 91 A HN 0.878 nan 8.150 nan 0.000 0.446 92 Y N -0.260 120.046 120.300 0.010 0.000 2.165 92 Y HA -0.275 4.281 4.550 0.010 0.000 0.286 92 Y C 2.509 178.343 175.900 -0.110 0.000 1.155 92 Y CA 2.089 60.142 58.100 -0.078 0.000 1.164 92 Y CB -0.746 37.625 38.460 -0.150 0.000 0.978 92 Y HN 0.517 nan 8.280 nan 0.000 0.513 93 H N -1.233 117.924 119.070 0.144 0.000 2.326 93 H HA -0.073 4.489 4.556 0.010 0.000 0.301 93 H C 2.360 177.708 175.328 0.034 0.000 1.081 93 H CA 1.554 57.648 56.048 0.078 0.000 1.334 93 H CB -0.123 29.678 29.762 0.065 0.000 1.385 93 H HN 0.096 nan 8.280 nan 0.000 0.504 94 R N 0.715 121.305 120.500 0.149 0.000 2.075 94 R HA -0.061 4.285 4.340 0.010 0.000 0.232 94 R C 2.197 178.504 176.300 0.011 0.000 1.126 94 R CA 1.114 57.251 56.100 0.062 0.000 0.963 94 R CB 0.050 30.373 30.300 0.038 0.000 0.858 94 R HN 0.277 nan 8.270 nan 0.000 0.435 95 R N 0.164 120.656 120.500 -0.013 0.000 2.075 95 R HA -0.134 4.212 4.340 0.010 0.000 0.232 95 R C 2.342 178.615 176.300 -0.045 0.000 1.126 95 R CA 1.155 57.227 56.100 -0.045 0.000 0.963 95 R CB -0.405 29.848 30.300 -0.077 0.000 0.858 95 R HN 0.140 nan 8.270 nan 0.000 0.435 96 L N 1.681 122.887 121.223 -0.028 0.000 2.042 96 L HA -0.179 4.166 4.340 0.010 0.000 0.210 96 L C 1.688 178.512 176.870 -0.076 0.000 1.076 96 L CA 1.881 56.688 54.840 -0.054 0.000 0.749 96 L CB -0.325 41.714 42.059 -0.033 0.000 0.893 96 L HN 0.119 nan 8.230 nan 0.000 0.432 97 E N -0.487 119.695 120.200 -0.030 0.000 2.077 97 E HA -0.199 4.157 4.350 0.010 0.000 0.193 97 E C 2.195 178.755 176.600 -0.066 0.000 0.989 97 E CA 1.127 57.502 56.400 -0.041 0.000 0.800 97 E CB -0.322 29.385 29.700 0.011 0.000 0.746 97 E HN 0.678 nan 8.360 nan 0.000 0.452 98 A N 1.105 123.893 122.820 -0.053 0.000 1.933 98 A HA -0.243 4.082 4.320 0.010 0.000 0.218 98 A C 2.046 179.577 177.584 -0.088 0.000 1.175 98 A CA 1.679 53.682 52.037 -0.057 0.000 0.628 98 A CB -0.372 18.601 19.000 -0.045 0.000 0.814 98 A HN 0.129 nan 8.150 nan 0.000 0.444 99 E N 0.268 120.401 120.200 -0.112 0.000 2.077 99 E HA -0.140 4.216 4.350 0.010 0.000 0.193 99 E C 1.707 178.183 176.600 -0.207 0.000 0.989 99 E CA 1.491 57.803 56.400 -0.147 0.000 0.800 99 E CB -0.356 29.251 29.700 -0.156 0.000 0.746 99 E HN 0.659 nan 8.360 nan 0.000 0.452 100 I N 0.240 120.655 120.570 -0.260 0.000 2.163 100 I HA -0.267 3.908 4.170 0.010 0.000 0.240 100 I C 2.425 178.423 176.117 -0.198 0.000 1.081 100 I CA 1.054 62.137 61.300 -0.362 0.000 1.353 100 I CB -0.540 37.114 38.000 -0.576 0.000 1.054 100 I HN 0.170 nan 8.210 nan 0.000 0.407 101 A N 1.168 123.919 122.820 -0.114 0.000 1.903 101 A HA -0.233 4.093 4.320 0.010 0.000 0.219 101 A C 2.442 180.000 177.584 -0.043 0.000 1.191 101 A CA 2.356 54.375 52.037 -0.030 0.000 0.638 101 A CB -1.666 17.325 19.000 -0.015 0.000 0.823 101 A HN 0.500 nan 8.150 nan 0.000 0.451 102 G N -0.557 108.193 108.800 -0.083 0.000 2.418 102 G HA2 -0.147 3.819 3.960 0.010 0.000 0.217 102 G HA3 -0.147 3.819 3.960 0.010 0.000 0.217 102 G C 1.497 176.318 174.900 -0.131 0.000 1.158 102 G CA 1.185 46.234 45.100 -0.086 0.000 0.771 102 G HN 0.522 nan 8.290 nan 0.000 0.545 103 L N 0.125 121.218 121.223 -0.217 0.000 2.012 103 L HA -0.088 4.258 4.340 0.010 0.000 0.210 103 L C 2.236 178.837 176.870 -0.449 0.000 1.073 103 L CA 1.800 56.433 54.840 -0.345 0.000 0.748 103 L CB -0.404 41.375 42.059 -0.467 0.000 0.891 103 L HN 0.309 nan 8.230 nan 0.000 0.431 104 H N -0.469 118.477 119.070 -0.207 0.000 2.526 104 H HA 0.189 4.751 4.556 0.010 0.000 0.274 104 H C 0.299 175.576 175.328 -0.086 0.000 0.999 104 H CA 0.296 56.163 56.048 -0.302 0.000 1.157 104 H CB 0.041 29.502 29.762 -0.501 0.000 1.407 104 H HN 0.489 nan 8.280 nan 0.000 0.568 105 Q N 0.874 120.688 119.800 0.024 0.000 2.451 105 Q HA -0.162 4.184 4.340 0.010 0.000 0.305 105 Q C -0.475 175.589 176.000 0.107 0.000 1.345 105 Q CA 0.661 56.498 55.803 0.057 0.000 0.854 105 Q CB -0.383 28.394 28.738 0.066 0.000 1.162 105 Q HN 0.230 nan 8.270 nan 0.000 0.440 106 K N -0.408 120.056 120.400 0.107 0.000 2.295 106 K HA 0.285 4.611 4.320 0.010 0.000 0.239 106 K C 0.702 177.345 176.600 0.072 0.000 0.991 106 K CA -0.573 55.786 56.287 0.120 0.000 0.845 106 K CB 0.881 33.483 32.500 0.171 0.000 1.197 106 K HN 0.106 nan 8.250 nan 0.000 0.441 107 E N 0.434 120.674 120.200 0.067 0.000 2.150 107 E HA -0.068 4.288 4.350 0.010 0.000 0.193 107 E C 0.116 176.737 176.600 0.034 0.000 0.985 107 E CA 0.828 57.255 56.400 0.044 0.000 0.814 107 E CB 0.272 29.997 29.700 0.043 0.000 0.752 107 E HN 0.550 nan 8.360 nan 0.000 0.466 108 A N -0.091 122.757 122.820 0.046 0.000 2.594 108 A HA 0.785 5.111 4.320 0.010 0.000 0.291 108 A C -1.568 176.045 177.584 0.049 0.000 1.105 108 A CA -0.193 51.864 52.037 0.034 0.000 0.694 108 A CB 1.837 20.854 19.000 0.028 0.000 1.291 108 A HN 0.082 nan 8.150 nan 0.000 0.410 109 A N -0.342 122.498 122.820 0.033 0.000 2.587 109 A HA 0.828 5.154 4.320 0.010 0.000 0.293 109 A C -1.903 175.716 177.584 0.059 0.000 1.087 109 A CA -0.410 51.662 52.037 0.059 0.000 0.692 109 A CB 1.550 20.544 19.000 -0.011 0.000 1.291 109 A HN 2.010 nan 8.150 nan 0.000 0.407 110 L N 1.338 122.640 121.223 0.132 0.000 2.438 110 L HA 0.681 5.027 4.340 0.010 0.000 0.270 110 L C -1.304 175.681 176.870 0.192 0.000 0.972 110 L CA -0.355 54.525 54.840 0.065 0.000 0.831 110 L CB 2.086 44.099 42.059 -0.078 0.000 1.273 110 L HN 0.522 nan 8.230 nan 0.000 0.405 111 V N 5.289 125.284 119.914 0.136 0.000 2.481 111 V HA 0.514 4.639 4.120 0.010 0.000 0.286 111 V C -0.352 175.794 176.094 0.086 0.000 1.042 111 V CA -0.106 62.333 62.300 0.231 0.000 0.928 111 V CB 1.322 33.273 31.823 0.213 0.000 0.986 111 V HN 0.569 nan 8.190 nan 0.000 0.462 112 F N 1.087 121.172 119.950 0.225 0.000 2.618 112 F HA 0.365 4.897 4.527 0.009 0.000 0.332 112 F C 1.610 177.459 175.800 0.082 0.000 1.061 112 F CA -0.478 57.625 58.000 0.172 0.000 0.974 112 F CB 1.845 40.943 39.000 0.163 0.000 1.310 112 F HN 0.401 nan 8.300 nan 0.000 0.491 113 S N -0.183 115.682 115.700 0.274 0.000 2.420 113 S HA -0.079 4.397 4.470 0.010 0.000 0.237 113 S C 0.304 174.837 174.600 -0.112 0.000 1.023 113 S CA 1.283 59.568 58.200 0.142 0.000 0.991 113 S CB -0.450 62.859 63.200 0.181 0.000 0.792 113 S HN 0.637 nan 8.310 nan 0.000 0.488 114 S N -1.611 114.068 115.700 -0.036 0.000 2.587 114 S HA 0.727 5.202 4.470 0.010 0.000 0.269 114 S C 0.345 174.914 174.600 -0.051 0.000 1.154 114 S CA -0.372 57.717 58.200 -0.185 0.000 0.824 114 S CB 1.212 64.332 63.200 -0.133 0.000 1.118 114 S HN 0.096 nan 8.310 nan 0.000 0.462 115 A N 0.572 123.331 122.820 -0.103 0.000 1.969 115 A HA 0.053 4.378 4.320 0.010 0.000 0.218 115 A C 1.721 179.255 177.584 -0.083 0.000 1.169 115 A CA 1.634 53.592 52.037 -0.131 0.000 0.635 115 A CB -1.301 17.586 19.000 -0.189 0.000 0.810 115 A HN 1.068 nan 8.150 nan 0.000 0.445 116 Y N 1.726 121.961 120.300 -0.109 0.000 2.081 116 Y HA -0.300 4.256 4.550 0.010 0.000 0.280 116 Y C 2.299 178.150 175.900 -0.081 0.000 1.163 116 Y CA 2.370 60.446 58.100 -0.041 0.000 1.135 116 Y CB -0.289 38.177 38.460 0.010 0.000 0.970 116 Y HN 0.354 nan 8.280 nan 0.000 0.498 117 N N 0.345 119.154 118.700 0.181 0.000 2.069 117 N HA -0.208 4.537 4.740 0.010 0.000 0.191 117 N C 2.011 177.302 175.510 -0.365 0.000 1.031 117 N CA 1.513 54.595 53.050 0.053 0.000 0.852 117 N CB -0.895 37.703 38.487 0.184 0.000 1.018 117 N HN 0.524 nan 8.380 nan 0.000 0.423 118 A N 1.674 124.119 122.820 -0.624 0.000 1.908 118 A HA -0.176 4.149 4.320 0.010 0.000 0.218 118 A C 2.142 179.381 177.584 -0.574 0.000 1.181 118 A CA 1.513 52.829 52.037 -1.202 0.000 0.627 118 A CB -0.496 18.100 19.000 -0.673 0.000 0.818 118 A HN 0.240 nan 8.150 nan 0.000 0.445 119 N N -0.084 118.433 118.700 -0.305 0.000 2.080 119 N HA -0.134 4.612 4.740 0.010 0.000 0.189 119 N C 1.558 176.927 175.510 -0.235 0.000 1.036 119 N CA 1.558 54.505 53.050 -0.173 0.000 0.846 119 N CB -0.524 37.860 38.487 -0.172 0.000 1.015 119 N HN 0.526 nan 8.380 nan 0.000 0.423 120 D N 0.617 120.849 120.400 -0.280 0.000 2.092 120 D HA -0.054 4.592 4.640 0.010 0.000 0.193 120 D C 1.725 177.959 176.300 -0.111 0.000 0.994 120 D CA 1.552 55.427 54.000 -0.208 0.000 0.828 120 D CB -0.264 40.433 40.800 -0.172 0.000 0.963 120 D HN 0.223 nan 8.370 nan 0.000 0.450 121 A N -0.646 122.115 122.820 -0.098 0.000 1.902 121 A HA -0.138 4.188 4.320 0.010 0.000 0.217 121 A C 2.403 180.003 177.584 0.026 0.000 1.181 121 A CA 2.407 54.457 52.037 0.022 0.000 0.623 121 A CB -0.963 18.124 19.000 0.144 0.000 0.818 121 A HN 0.350 nan 8.150 nan 0.000 0.443 122 T N 0.448 114.973 114.554 -0.048 0.000 2.732 122 T HA -0.042 4.314 4.350 0.010 0.000 0.261 122 T C 1.858 176.559 174.700 0.002 0.000 1.040 122 T CA 1.445 63.573 62.100 0.047 0.000 1.145 122 T CB -0.420 68.525 68.868 0.128 0.000 0.866 122 T HN 0.333 nan 8.240 nan 0.000 0.427 123 L N 1.679 122.831 121.223 -0.120 0.000 2.042 123 L HA -0.136 4.210 4.340 0.010 0.000 0.210 123 L C 2.931 179.747 176.870 -0.089 0.000 1.076 123 L CA 1.513 56.238 54.840 -0.192 0.000 0.749 123 L CB -0.765 41.097 42.059 -0.328 0.000 0.893 123 L HN 0.375 nan 8.230 nan 0.000 0.432 124 S N -2.014 113.649 115.700 -0.060 0.000 2.387 124 S HA -0.147 4.328 4.470 0.010 0.000 0.226 124 S C 1.937 176.539 174.600 0.003 0.000 1.026 124 S CA 1.445 59.632 58.200 -0.023 0.000 0.972 124 S CB -0.745 62.450 63.200 -0.008 0.000 0.814 124 S HN 0.326 nan 8.310 nan 0.000 0.477 125 T N 2.929 117.498 114.554 0.024 0.000 2.867 125 T HA 0.180 4.535 4.350 0.010 0.000 0.268 125 T C 1.637 176.317 174.700 -0.033 0.000 1.057 125 T CA 1.031 63.148 62.100 0.027 0.000 1.136 125 T CB -0.513 68.405 68.868 0.084 0.000 0.874 125 T HN 0.298 nan 8.240 nan 0.000 0.466 126 L N 0.484 121.707 121.223 -0.000 0.000 2.131 126 L HA -0.082 4.263 4.340 0.010 0.000 0.210 126 L C 2.822 179.717 176.870 0.042 0.000 1.092 126 L CA 1.234 56.093 54.840 0.031 0.000 0.759 126 L CB -0.463 41.695 42.059 0.165 0.000 0.903 126 L HN 0.168 nan 8.230 nan 0.000 0.435 127 R N -0.715 119.797 120.500 0.021 0.000 2.096 127 R HA -0.114 4.232 4.340 0.010 0.000 0.235 127 R C 2.227 178.514 176.300 -0.021 0.000 1.127 127 R CA 1.112 57.224 56.100 0.021 0.000 0.968 127 R CB -0.376 29.924 30.300 0.001 0.000 0.861 127 R HN 0.216 nan 8.270 nan 0.000 0.440 128 V N 1.352 121.223 119.914 -0.072 0.000 2.379 128 V HA -0.176 3.950 4.120 0.010 0.000 0.245 128 V C 2.201 178.139 176.094 -0.260 0.000 1.044 128 V CA 1.481 63.706 62.300 -0.126 0.000 1.036 128 V CB -0.277 31.481 31.823 -0.109 0.000 0.664 128 V HN 0.253 nan 8.190 nan 0.000 0.453 129 L N -1.500 119.485 121.223 -0.397 0.000 2.156 129 L HA -0.002 4.344 4.340 0.010 0.000 0.208 129 L C 0.602 177.067 176.870 -0.676 0.000 1.095 129 L CA 1.147 55.579 54.840 -0.680 0.000 0.770 129 L CB -0.201 41.289 42.059 -0.948 0.000 0.914 129 L HN 0.267 nan 8.230 nan 0.000 0.439 130 F N -0.118 119.792 119.950 -0.068 0.000 2.449 130 F HA 0.383 4.916 4.527 0.010 0.000 0.344 130 F C -2.208 173.572 175.800 -0.033 0.000 1.180 130 F CA -3.354 54.622 58.000 -0.039 0.000 1.209 130 F CB -0.314 38.674 39.000 -0.019 0.000 1.440 130 F HN -0.293 nan 8.300 nan 0.000 0.526 131 P HA 0.069 nan 4.420 nan 0.000 0.259 131 P C 0.977 178.315 177.300 0.063 0.000 1.163 131 P CA 1.300 64.431 63.100 0.051 0.000 0.760 131 P CB 0.511 32.230 31.700 0.030 0.000 0.762 132 G N 1.884 110.708 108.800 0.040 0.000 2.143 132 G HA2 -0.281 3.685 3.960 0.010 0.000 0.249 132 G HA3 -0.281 3.685 3.960 0.010 0.000 0.249 132 G C -0.003 174.913 174.900 0.027 0.000 0.981 132 G CA -0.239 44.877 45.100 0.027 0.000 0.665 132 G HN 0.620 nan 8.290 nan 0.000 0.528 133 L N 1.054 122.307 121.223 0.051 0.000 2.578 133 L HA 0.444 4.789 4.340 0.010 0.000 0.279 133 L C 0.609 177.470 176.870 -0.016 0.000 1.227 133 L CA 0.418 55.285 54.840 0.045 0.000 0.900 133 L CB 0.277 42.397 42.059 0.101 0.000 1.144 133 L HN 0.214 nan 8.230 nan 0.000 0.496 134 I N 6.735 127.281 120.570 -0.040 0.000 2.321 134 I HA 0.313 4.489 4.170 0.010 0.000 0.291 134 I C -0.208 175.778 176.117 -0.217 0.000 0.998 134 I CA -0.321 60.872 61.300 -0.179 0.000 1.227 134 I CB 0.964 38.825 38.000 -0.232 0.000 1.368 134 I HN 0.475 nan 8.210 nan 0.000 0.466 135 I N 6.720 127.137 120.570 -0.255 0.000 2.336 135 I HA 0.246 4.422 4.170 0.010 0.000 0.292 135 I C -0.946 175.021 176.117 -0.250 0.000 0.991 135 I CA -0.641 60.572 61.300 -0.145 0.000 1.227 135 I CB 0.789 38.737 38.000 -0.086 0.000 1.366 135 I HN 0.398 nan 8.210 nan 0.000 0.466 136 Y N 4.385 124.725 120.300 0.066 0.000 2.335 136 Y HA 0.378 4.934 4.550 0.010 0.000 0.339 136 Y C 0.511 176.596 175.900 0.309 0.000 0.987 136 Y CA -0.477 57.721 58.100 0.165 0.000 1.140 136 Y CB 1.624 40.142 38.460 0.097 0.000 1.173 136 Y HN 0.431 nan 8.280 nan 0.000 0.486 137 S N 3.028 118.915 115.700 0.311 0.000 2.561 137 S HA 0.190 4.666 4.470 0.010 0.000 0.303 137 S C -1.037 173.282 174.600 -0.469 0.000 1.110 137 S CA -0.938 57.298 58.200 0.061 0.000 1.034 137 S CB 0.674 63.867 63.200 -0.013 0.000 1.010 137 S HN 0.765 nan 8.310 nan 0.000 0.482 138 D N 3.181 123.189 120.400 -0.653 0.000 2.455 138 D HA 0.012 4.658 4.640 0.010 0.000 0.241 138 D C 1.520 177.582 176.300 -0.397 0.000 1.138 138 D CA 0.409 53.815 54.000 -0.990 0.000 0.877 138 D CB 1.290 41.944 40.800 -0.243 0.000 1.187 138 D HN 0.670 nan 8.370 nan 0.000 0.451 139 S N 3.603 119.090 115.700 -0.356 0.000 2.420 139 S HA -0.185 4.291 4.470 0.010 0.000 0.237 139 S C 1.737 176.287 174.600 -0.083 0.000 1.023 139 S CA 0.760 58.873 58.200 -0.147 0.000 0.991 139 S CB -0.152 63.002 63.200 -0.077 0.000 0.792 139 S HN 0.633 nan 8.310 nan 0.000 0.488 140 L N 1.294 122.478 121.223 -0.066 0.000 2.791 140 L HA 0.300 4.646 4.340 0.010 0.000 0.239 140 L C 0.055 177.007 176.870 0.136 0.000 1.203 140 L CA -0.525 54.280 54.840 -0.058 0.000 1.002 140 L CB -0.455 41.417 42.059 -0.311 0.000 1.295 140 L HN 0.160 nan 8.230 nan 0.000 0.504 141 N N 0.762 119.550 118.700 0.148 0.000 2.353 141 N HA -0.100 4.646 4.740 0.010 0.000 0.248 141 N C 0.283 175.864 175.510 0.118 0.000 1.240 141 N CA 0.426 53.587 53.050 0.183 0.000 0.862 141 N CB 0.311 38.852 38.487 0.090 0.000 1.086 141 N HN 0.205 nan 8.380 nan 0.000 0.453 142 H N 1.192 120.286 119.070 0.039 0.000 2.948 142 H HA -0.059 4.502 4.556 0.010 0.000 0.351 142 H C 1.040 176.345 175.328 -0.038 0.000 1.079 142 H CA 0.453 56.504 56.048 0.006 0.000 1.407 142 H CB 0.804 30.568 29.762 0.003 0.000 1.373 142 H HN 0.658 nan 8.280 nan 0.000 0.605 143 A N 3.613 126.033 122.820 -0.666 0.000 1.915 143 A HA -0.307 4.019 4.320 0.010 0.000 0.220 143 A C 2.596 179.988 177.584 -0.320 0.000 1.198 143 A CA 2.699 54.488 52.037 -0.413 0.000 0.647 143 A CB -1.191 17.596 19.000 -0.355 0.000 0.825 143 A HN 0.873 nan 8.150 nan 0.000 0.456 144 S N -0.448 115.037 115.700 -0.359 0.000 2.387 144 S HA -0.254 4.222 4.470 0.010 0.000 0.230 144 S C 1.992 176.357 174.600 -0.391 0.000 1.035 144 S CA 2.016 59.810 58.200 -0.677 0.000 1.014 144 S CB -0.642 62.235 63.200 -0.539 0.000 0.836 144 S HN 0.559 nan 8.310 nan 0.000 0.466 145 M N 0.760 120.250 119.600 -0.183 0.000 2.123 145 M HA 0.115 4.601 4.480 0.010 0.000 0.263 145 M C 2.335 178.538 176.300 -0.162 0.000 1.069 145 M CA 1.285 56.486 55.300 -0.164 0.000 1.133 145 M CB -0.599 31.955 32.600 -0.077 0.000 1.356 145 M HN 0.287 nan 8.290 nan 0.000 0.415 146 I N 0.285 120.775 120.570 -0.132 0.000 2.118 146 I HA -0.316 3.860 4.170 0.010 0.000 0.241 146 I C 2.515 178.565 176.117 -0.112 0.000 1.070 146 I CA 1.341 62.576 61.300 -0.109 0.000 1.327 146 I CB -0.612 37.332 38.000 -0.094 0.000 1.034 146 I HN 0.310 nan 8.210 nan 0.000 0.405 147 E N 0.886 121.006 120.200 -0.133 0.000 2.097 147 E HA -0.210 4.145 4.350 0.010 0.000 0.196 147 E C 2.240 178.773 176.600 -0.111 0.000 1.000 147 E CA 1.634 57.971 56.400 -0.105 0.000 0.804 147 E CB -0.638 29.001 29.700 -0.102 0.000 0.740 147 E HN 0.623 nan 8.360 nan 0.000 0.454 148 G N 1.145 109.845 108.800 -0.166 0.000 2.418 148 G HA2 -0.220 3.746 3.960 0.010 0.000 0.217 148 G HA3 -0.220 3.746 3.960 0.010 0.000 0.217 148 G C 1.766 176.595 174.900 -0.118 0.000 1.158 148 G CA 0.670 45.682 45.100 -0.147 0.000 0.771 148 G HN 0.200 nan 8.290 nan 0.000 0.545 149 I N 0.162 120.655 120.570 -0.129 0.000 2.315 149 I HA -0.112 4.064 4.170 0.010 0.000 0.248 149 I C 2.625 178.696 176.117 -0.076 0.000 1.117 149 I CA 1.212 62.447 61.300 -0.108 0.000 1.404 149 I CB -0.006 37.927 38.000 -0.111 0.000 1.071 149 I HN 0.123 nan 8.210 nan 0.000 0.419 150 K N -0.077 120.284 120.400 -0.065 0.000 2.323 150 K HA 0.005 4.331 4.320 0.010 0.000 0.197 150 K C 2.052 178.634 176.600 -0.030 0.000 1.043 150 K CA 0.035 56.296 56.287 -0.044 0.000 0.997 150 K CB -0.004 32.474 32.500 -0.036 0.000 0.807 150 K HN 0.154 nan 8.250 nan 0.000 0.497 151 R N 1.568 122.050 120.500 -0.030 0.000 2.115 151 R HA -0.125 4.221 4.340 0.010 0.000 0.239 151 R C 0.149 176.447 176.300 -0.003 0.000 1.133 151 R CA 1.557 57.651 56.100 -0.011 0.000 0.935 151 R CB -0.018 30.279 30.300 -0.006 0.000 0.853 151 R HN 0.097 nan 8.270 nan 0.000 0.433 152 N N 0.150 118.845 118.700 -0.008 0.000 2.479 152 N HA 0.207 4.953 4.740 0.010 0.000 0.285 152 N C -1.007 174.496 175.510 -0.011 0.000 1.075 152 N CA 0.281 53.330 53.050 -0.003 0.000 0.967 152 N CB 1.684 40.171 38.487 0.000 0.000 1.137 152 N HN 0.368 nan 8.380 nan 0.000 0.472 153 A N 0.917 123.733 122.820 -0.007 0.000 2.531 153 A HA 0.555 4.881 4.320 0.010 0.000 0.236 153 A C 0.811 178.385 177.584 -0.017 0.000 1.062 153 A CA 0.620 52.650 52.037 -0.012 0.000 0.760 153 A CB -0.251 18.745 19.000 -0.007 0.000 0.995 153 A HN 0.778 nan 8.150 nan 0.000 0.501 154 G N 1.454 110.238 108.800 -0.026 0.000 2.352 154 G HA2 0.429 4.395 3.960 0.010 0.000 0.305 154 G HA3 0.429 4.395 3.960 0.010 0.000 0.305 154 G C -3.498 171.370 174.900 -0.054 0.000 1.537 154 G CA -0.826 44.254 45.100 -0.033 0.000 0.959 154 G HN 0.625 nan 8.290 nan 0.000 0.668 155 P HA 0.318 nan 4.420 nan 0.000 0.267 155 P C -0.482 176.729 177.300 -0.150 0.000 1.205 155 P CA 0.154 63.192 63.100 -0.102 0.000 0.765 155 P CB 0.545 32.179 31.700 -0.110 0.000 0.828 156 K N 1.681 121.988 120.400 -0.155 0.000 2.426 156 K HA 0.805 5.131 4.320 0.010 0.000 0.251 156 K C -0.833 175.651 176.600 -0.192 0.000 0.941 156 K CA -1.290 54.888 56.287 -0.182 0.000 0.808 156 K CB 2.057 34.489 32.500 -0.113 0.000 1.265 156 K HN -0.012 nan 8.250 nan 0.000 0.432 157 R N 1.709 122.072 120.500 -0.228 0.000 2.502 157 R HA 0.423 4.768 4.340 0.010 0.000 0.300 157 R C -1.331 174.969 176.300 -0.001 0.000 0.984 157 R CA -0.665 55.351 56.100 -0.139 0.000 0.882 157 R CB 1.067 31.222 30.300 -0.241 0.000 1.180 157 R HN 0.678 nan 8.270 nan 0.000 0.444 158 I N 5.318 125.895 120.570 0.010 0.000 2.304 158 I HA 0.307 4.483 4.170 0.010 0.000 0.291 158 I C -0.312 175.848 176.117 0.070 0.000 1.018 158 I CA -0.399 60.904 61.300 0.005 0.000 1.260 158 I CB 0.344 38.332 38.000 -0.019 0.000 1.390 158 I HN 0.442 nan 8.210 nan 0.000 0.475 159 F N 4.798 124.754 119.950 0.009 0.000 2.399 159 F HA 0.660 5.193 4.527 0.010 0.000 0.334 159 F C 0.526 176.429 175.800 0.172 0.000 1.097 159 F CA -1.225 56.786 58.000 0.019 0.000 1.076 159 F CB 0.440 39.385 39.000 -0.091 0.000 1.162 159 F HN 0.252 nan 8.300 nan 0.000 0.495 160 R N 1.613 122.413 120.500 0.500 0.000 2.566 160 R HA -0.099 4.247 4.340 0.010 0.000 0.273 160 R C -0.229 176.158 176.300 0.145 0.000 0.981 160 R CA 0.050 56.287 56.100 0.228 0.000 1.091 160 R CB -0.222 30.185 30.300 0.179 0.000 0.924 160 R HN 0.797 nan 8.270 nan 0.000 0.411 161 H N 3.617 122.651 119.070 -0.061 0.000 3.214 161 H HA -0.152 4.410 4.556 0.010 0.000 0.291 161 H C 0.296 175.601 175.328 -0.039 0.000 0.926 161 H CA 1.157 57.118 56.048 -0.145 0.000 1.409 161 H CB 0.102 29.729 29.762 -0.225 0.000 1.406 161 H HN 0.593 nan 8.280 nan 0.000 0.561 162 N N 1.938 120.294 118.700 -0.573 0.000 2.732 162 N HA -0.249 4.497 4.740 0.010 0.000 0.250 162 N C -0.950 174.518 175.510 -0.071 0.000 1.097 162 N CA 1.466 54.302 53.050 -0.356 0.000 0.812 162 N CB -0.972 37.163 38.487 -0.585 0.000 1.148 162 N HN 0.709 nan 8.380 nan 0.000 0.572 163 D N 0.510 120.962 120.400 0.087 0.000 2.500 163 D HA 0.262 4.907 4.640 0.010 0.000 0.219 163 D C 1.518 177.852 176.300 0.056 0.000 1.137 163 D CA -0.203 53.854 54.000 0.096 0.000 0.946 163 D CB 0.229 41.116 40.800 0.145 0.000 1.022 163 D HN 0.078 nan 8.370 nan 0.000 0.518 164 V N 2.328 122.208 119.914 -0.058 0.000 2.469 164 V HA -0.189 3.936 4.120 0.010 0.000 0.251 164 V C 2.179 178.191 176.094 -0.137 0.000 1.064 164 V CA 1.697 63.896 62.300 -0.168 0.000 1.066 164 V CB -1.119 30.612 31.823 -0.154 0.000 0.667 164 V HN 0.411 nan 8.190 nan 0.000 0.461 165 A N -0.416 122.374 122.820 -0.049 0.000 1.930 165 A HA -0.212 4.113 4.320 0.010 0.000 0.217 165 A C 2.295 179.892 177.584 0.023 0.000 1.175 165 A CA 1.749 53.773 52.037 -0.022 0.000 0.627 165 A CB -1.096 17.904 19.000 -0.001 0.000 0.815 165 A HN 0.786 nan 8.150 nan 0.000 0.443 166 H N -1.051 117.988 119.070 -0.053 0.000 2.387 166 H HA -0.124 4.438 4.556 0.009 0.000 0.299 166 H C 2.046 177.329 175.328 -0.076 0.000 1.090 166 H CA 1.407 57.444 56.048 -0.019 0.000 1.332 166 H CB 0.034 29.834 29.762 0.063 0.000 1.386 166 H HN 0.369 nan 8.280 nan 0.000 0.516 167 L N 1.519 122.605 121.223 -0.228 0.000 2.012 167 L HA -0.183 4.163 4.340 0.010 0.000 0.210 167 L C 2.556 179.150 176.870 -0.459 0.000 1.073 167 L CA 1.571 56.088 54.840 -0.539 0.000 0.748 167 L CB -0.712 40.788 42.059 -0.932 0.000 0.891 167 L HN 0.132 nan 8.230 nan 0.000 0.431 168 R N -0.593 119.707 120.500 -0.334 0.000 2.083 168 R HA -0.222 4.123 4.340 0.010 0.000 0.237 168 R C 2.307 178.440 176.300 -0.278 0.000 1.137 168 R CA 1.784 57.700 56.100 -0.306 0.000 0.951 168 R CB -0.343 29.880 30.300 -0.128 0.000 0.851 168 R HN 0.602 nan 8.270 nan 0.000 0.434 169 E N 0.634 120.746 120.200 -0.146 0.000 2.110 169 E HA -0.198 4.158 4.350 0.010 0.000 0.193 169 E C 1.962 178.497 176.600 -0.108 0.000 0.988 169 E CA 0.982 57.339 56.400 -0.072 0.000 0.804 169 E CB 0.011 29.738 29.700 0.045 0.000 0.745 169 E HN 0.293 nan 8.360 nan 0.000 0.458 170 L N 0.436 121.561 121.223 -0.163 0.000 2.005 170 L HA -0.122 4.224 4.340 0.010 0.000 0.207 170 L C 2.699 179.519 176.870 -0.082 0.000 1.072 170 L CA 0.910 55.693 54.840 -0.096 0.000 0.744 170 L CB -0.276 41.739 42.059 -0.072 0.000 0.895 170 L HN 0.273 nan 8.230 nan 0.000 0.433 171 I N -0.293 120.065 120.570 -0.353 0.000 2.315 171 I HA -0.250 3.926 4.170 0.010 0.000 0.248 171 I C 2.519 178.298 176.117 -0.564 0.000 1.117 171 I CA 1.166 62.102 61.300 -0.606 0.000 1.404 171 I CB 0.023 37.287 38.000 -1.227 0.000 1.071 171 I HN 0.183 nan 8.210 nan 0.000 0.419 172 A N 0.235 122.717 122.820 -0.564 0.000 2.067 172 A HA -0.002 4.324 4.320 0.010 0.000 0.219 172 A C 2.328 179.865 177.584 -0.079 0.000 1.158 172 A CA 1.333 53.208 52.037 -0.270 0.000 0.661 172 A CB -0.680 18.256 19.000 -0.105 0.000 0.801 172 A HN 0.520 nan 8.150 nan 0.000 0.452 173 A N -0.691 122.084 122.820 -0.076 0.000 2.021 173 A HA 0.103 4.428 4.320 0.010 0.000 0.216 173 A C 0.720 178.305 177.584 0.001 0.000 1.163 173 A CA 0.446 52.472 52.037 -0.018 0.000 0.676 173 A CB -0.095 18.900 19.000 -0.010 0.000 0.818 173 A HN 0.401 nan 8.150 nan 0.000 0.453 174 D N 0.530 120.934 120.400 0.006 0.000 2.329 174 D HA 0.214 4.859 4.640 0.010 0.000 0.246 174 D C -0.514 175.808 176.300 0.036 0.000 1.111 174 D CA -0.260 53.760 54.000 0.033 0.000 0.941 174 D CB 0.579 41.431 40.800 0.088 0.000 1.169 174 D HN 0.156 nan 8.370 nan 0.000 0.441 175 D N 1.267 121.688 120.400 0.035 0.000 2.479 175 D HA -0.042 4.604 4.640 0.010 0.000 0.257 175 D C -1.430 174.899 176.300 0.049 0.000 1.230 175 D CA -0.987 53.034 54.000 0.035 0.000 0.912 175 D CB 0.812 41.628 40.800 0.026 0.000 1.130 175 D HN 0.036 nan 8.370 nan 0.000 0.515 176 P HA -0.114 nan 4.420 nan 0.000 0.225 176 P C 0.681 178.012 177.300 0.051 0.000 1.148 176 P CA 0.710 63.852 63.100 0.072 0.000 0.779 176 P CB 0.200 31.942 31.700 0.070 0.000 0.780 177 A N -0.281 122.561 122.820 0.037 0.000 2.132 177 A HA 0.388 4.714 4.320 0.010 0.000 0.213 177 A C 1.427 179.026 177.584 0.026 0.000 1.154 177 A CA 0.325 52.378 52.037 0.027 0.000 0.753 177 A CB -0.734 18.279 19.000 0.022 0.000 0.826 177 A HN 0.263 nan 8.150 nan 0.000 0.469 178 A N 1.645 124.485 122.820 0.033 0.000 2.440 178 A HA 0.524 4.849 4.320 0.010 0.000 0.251 178 A C -2.349 175.251 177.584 0.027 0.000 1.089 178 A CA -1.263 50.792 52.037 0.031 0.000 0.779 178 A CB -0.250 18.769 19.000 0.032 0.000 1.022 178 A HN 0.263 nan 8.150 nan 0.000 0.492 179 P HA 0.254 nan 4.420 nan 0.000 0.271 179 P C -0.837 176.463 177.300 -0.000 0.000 1.216 179 P CA 0.176 63.254 63.100 -0.038 0.000 0.771 179 P CB 0.603 32.258 31.700 -0.074 0.000 0.864 180 K N 2.083 122.485 120.400 0.002 0.000 2.375 180 K HA 0.729 5.055 4.320 0.010 0.000 0.249 180 K C -0.872 175.772 176.600 0.074 0.000 0.942 180 K CA -0.967 55.392 56.287 0.120 0.000 0.806 180 K CB 2.390 35.008 32.500 0.197 0.000 1.227 180 K HN 0.372 nan 8.250 nan 0.000 0.430 181 L N 2.683 124.006 121.223 0.167 0.000 2.455 181 L HA 0.573 4.919 4.340 0.010 0.000 0.264 181 L C -1.762 175.262 176.870 0.257 0.000 0.968 181 L CA -0.685 54.242 54.840 0.144 0.000 0.827 181 L CB 1.468 43.584 42.059 0.094 0.000 1.317 181 L HN 0.613 nan 8.230 nan 0.000 0.407 182 I N 4.595 125.304 120.570 0.232 0.000 2.378 182 I HA 0.688 4.864 4.170 0.010 0.000 0.291 182 I C -0.076 176.304 176.117 0.438 0.000 0.992 182 I CA -0.433 61.053 61.300 0.312 0.000 1.154 182 I CB 1.881 39.965 38.000 0.140 0.000 1.315 182 I HN 0.692 nan 8.210 nan 0.000 0.448 183 A N 7.274 130.368 122.820 0.456 0.000 2.304 183 A HA 0.905 5.230 4.320 0.010 0.000 0.314 183 A C -0.848 177.053 177.584 0.529 0.000 1.187 183 A CA -0.335 51.935 52.037 0.388 0.000 0.810 183 A CB 0.564 19.605 19.000 0.069 0.000 1.183 183 A HN 0.649 nan 8.150 nan 0.000 0.487 184 F N -0.255 119.832 119.950 0.229 0.000 2.789 184 F HA 0.788 5.321 4.527 0.010 0.000 0.319 184 F C -0.706 175.149 175.800 0.090 0.000 1.168 184 F CA -1.208 56.930 58.000 0.230 0.000 0.934 184 F CB 0.805 40.002 39.000 0.329 0.000 1.375 184 F HN 0.470 nan 8.300 nan 0.000 0.480 185 E N 0.051 120.210 120.200 -0.068 0.000 2.244 185 E HA 0.403 4.759 4.350 0.010 0.000 0.266 185 E C -0.106 176.326 176.600 -0.280 0.000 0.914 185 E CA -0.330 55.792 56.400 -0.463 0.000 0.794 185 E CB 2.154 31.270 29.700 -0.974 0.000 1.210 185 E HN 0.755 nan 8.360 nan 0.000 0.414 186 S N 0.772 116.355 115.700 -0.195 0.000 2.362 186 S HA 0.001 4.477 4.470 0.010 0.000 0.221 186 S C 0.767 175.365 174.600 -0.005 0.000 1.032 186 S CA 0.209 58.423 58.200 0.023 0.000 0.973 186 S CB 0.201 63.443 63.200 0.068 0.000 0.849 186 S HN 0.224 nan 8.310 nan 0.000 0.465 187 V N 2.040 121.848 119.914 -0.175 0.000 2.407 187 V HA 0.436 4.562 4.120 0.010 0.000 0.291 187 V C -1.446 174.467 176.094 -0.302 0.000 1.018 187 V CA -0.995 61.148 62.300 -0.261 0.000 0.842 187 V CB 0.792 32.461 31.823 -0.257 0.000 0.996 187 V HN 0.379 nan 8.190 nan 0.000 0.426 188 Y N 2.744 122.966 120.300 -0.129 0.000 2.393 188 Y HA 0.138 4.694 4.550 0.009 0.000 0.338 188 Y C 1.963 177.719 175.900 -0.240 0.000 1.029 188 Y CA 0.261 58.292 58.100 -0.115 0.000 1.239 188 Y CB 1.355 39.776 38.460 -0.064 0.000 1.170 188 Y HN 0.817 nan 8.280 nan 0.000 0.515 189 S N 1.965 117.524 115.700 -0.234 0.000 2.402 189 S HA -0.227 4.249 4.470 0.010 0.000 0.233 189 S C 1.531 175.982 174.600 -0.248 0.000 1.030 189 S CA 1.419 59.304 58.200 -0.525 0.000 1.003 189 S CB -0.091 62.733 63.200 -0.628 0.000 0.813 189 S HN 0.685 nan 8.310 nan 0.000 0.477 190 M N 0.824 120.358 119.600 -0.111 0.000 2.657 190 M HA 0.209 4.695 4.480 0.010 0.000 0.262 190 M C 0.930 177.203 176.300 -0.045 0.000 1.213 190 M CA 0.759 56.019 55.300 -0.067 0.000 1.182 190 M CB -0.889 31.685 32.600 -0.042 0.000 1.303 190 M HN 0.161 nan 8.290 nan 0.000 0.501 191 D N 0.457 120.828 120.400 -0.048 0.000 2.249 191 D HA 0.129 4.775 4.640 0.010 0.000 0.205 191 D C 1.379 177.705 176.300 0.042 0.000 0.962 191 D CA 1.262 55.261 54.000 -0.003 0.000 0.860 191 D CB 0.094 40.841 40.800 -0.088 0.000 0.955 191 D HN 0.515 nan 8.370 nan 0.000 0.505 192 G N 1.741 110.503 108.800 -0.062 0.000 2.147 192 G HA2 -0.229 3.737 3.960 0.010 0.000 0.244 192 G HA3 -0.229 3.737 3.960 0.010 0.000 0.244 192 G C -0.151 174.629 174.900 -0.200 0.000 1.005 192 G CA 0.498 45.505 45.100 -0.154 0.000 0.713 192 G HN 0.441 nan 8.290 nan 0.000 0.515 193 D N -0.388 119.910 120.400 -0.170 0.000 2.387 193 D HA 0.658 5.303 4.640 0.010 0.000 0.255 193 D C -0.181 176.033 176.300 -0.144 0.000 1.081 193 D CA -1.045 52.827 54.000 -0.213 0.000 0.994 193 D CB 0.777 41.300 40.800 -0.462 0.000 1.127 193 D HN -0.006 nan 8.370 nan 0.000 0.513 194 F N -0.557 119.460 119.950 0.112 0.000 2.421 194 F HA 0.487 5.020 4.527 0.010 0.000 0.337 194 F C 1.348 177.274 175.800 0.209 0.000 1.105 194 F CA -0.590 57.489 58.000 0.132 0.000 1.049 194 F CB 1.864 40.895 39.000 0.053 0.000 1.139 194 F HN 0.398 nan 8.300 nan 0.000 0.479 195 G N 2.343 111.437 108.800 0.491 0.000 2.467 195 G HA2 0.420 4.386 3.960 0.010 0.000 0.257 195 G HA3 0.420 4.386 3.960 0.010 0.000 0.257 195 G C -2.579 172.490 174.900 0.282 0.000 1.227 195 G CA -1.372 44.008 45.100 0.467 0.000 0.835 195 G HN 0.398 nan 8.290 nan 0.000 0.556 196 P HA 0.168 nan 4.420 nan 0.000 0.238 196 P C 1.263 178.545 177.300 -0.029 0.000 1.794 196 P CA -0.349 62.770 63.100 0.032 0.000 1.088 196 P CB 0.155 31.837 31.700 -0.029 0.000 1.923 197 I N 1.142 121.763 120.570 0.086 0.000 2.118 197 I HA -0.325 3.851 4.170 0.010 0.000 0.241 197 I C 2.528 178.634 176.117 -0.018 0.000 1.070 197 I CA 1.700 63.067 61.300 0.110 0.000 1.327 197 I CB -0.626 37.510 38.000 0.228 0.000 1.034 197 I HN 0.222 nan 8.210 nan 0.000 0.405 198 K N 0.968 121.362 120.400 -0.011 0.000 2.032 198 K HA -0.252 4.074 4.320 0.010 0.000 0.209 198 K C 2.067 178.622 176.600 -0.075 0.000 1.048 198 K CA 2.013 58.279 56.287 -0.035 0.000 0.927 198 K CB -0.003 32.486 32.500 -0.018 0.000 0.712 198 K HN 0.179 nan 8.250 nan 0.000 0.441 199 E N 0.732 120.877 120.200 -0.092 0.000 2.085 199 E HA -0.159 4.197 4.350 0.010 0.000 0.194 199 E C 1.883 178.376 176.600 -0.180 0.000 0.994 199 E CA 1.284 57.613 56.400 -0.118 0.000 0.801 199 E CB -0.124 29.508 29.700 -0.113 0.000 0.743 199 E HN 0.375 nan 8.360 nan 0.000 0.453 200 I N -0.050 120.357 120.570 -0.271 0.000 2.179 200 I HA -0.320 3.856 4.170 0.010 0.000 0.242 200 I C 2.053 178.019 176.117 -0.250 0.000 1.088 200 I CA 0.764 61.830 61.300 -0.391 0.000 1.357 200 I CB -0.247 37.275 38.000 -0.796 0.000 1.051 200 I HN 0.202 nan 8.210 nan 0.000 0.409 201 C N 0.660 119.859 119.300 -0.167 0.000 2.413 201 C HA -0.182 4.284 4.460 0.010 0.000 0.276 201 C C 2.444 177.382 174.990 -0.087 0.000 1.248 201 C CA 0.781 59.743 59.018 -0.094 0.000 1.742 201 C CB -1.085 26.614 27.740 -0.068 0.000 2.017 201 C HN 0.526 nan 8.230 nan 0.000 0.481 202 D N 0.963 121.309 120.400 -0.089 0.000 2.092 202 D HA -0.104 4.542 4.640 0.010 0.000 0.193 202 D C 1.876 178.137 176.300 -0.066 0.000 0.994 202 D CA 1.262 55.218 54.000 -0.073 0.000 0.828 202 D CB -0.442 40.316 40.800 -0.069 0.000 0.963 202 D HN 0.453 nan 8.370 nan 0.000 0.450 203 I N 1.104 121.630 120.570 -0.073 0.000 2.179 203 I HA -0.268 3.908 4.170 0.010 0.000 0.242 203 I C 2.482 178.620 176.117 0.035 0.000 1.088 203 I CA 1.157 62.454 61.300 -0.005 0.000 1.357 203 I CB -0.264 37.666 38.000 -0.117 0.000 1.051 203 I HN -0.073 nan 8.210 nan 0.000 0.409 204 A N 0.117 122.902 122.820 -0.058 0.000 1.908 204 A HA -0.289 4.037 4.320 0.010 0.000 0.218 204 A C 2.348 179.919 177.584 -0.021 0.000 1.181 204 A CA 2.122 54.134 52.037 -0.041 0.000 0.627 204 A CB -0.666 18.303 19.000 -0.051 0.000 0.818 204 A HN 0.528 nan 8.150 nan 0.000 0.445 205 E N -0.529 119.644 120.200 -0.044 0.000 2.072 205 E HA -0.217 4.138 4.350 0.010 0.000 0.190 205 E C 2.043 178.586 176.600 -0.094 0.000 0.982 205 E CA 1.138 57.503 56.400 -0.058 0.000 0.803 205 E CB -0.149 29.516 29.700 -0.059 0.000 0.755 205 E HN 0.771 nan 8.360 nan 0.000 0.453 206 E N -0.720 119.399 120.200 -0.134 0.000 2.110 206 E HA -0.171 4.184 4.350 0.010 0.000 0.193 206 E C 1.038 177.351 176.600 -0.477 0.000 0.988 206 E CA 1.043 57.249 56.400 -0.322 0.000 0.804 206 E CB -0.012 29.442 29.700 -0.409 0.000 0.745 206 E HN 0.276 nan 8.360 nan 0.000 0.458 207 F N -0.646 119.236 119.950 -0.113 0.000 2.695 207 F HA 0.339 4.872 4.527 0.010 0.000 0.303 207 F C 1.152 176.894 175.800 -0.097 0.000 1.091 207 F CA 0.390 58.322 58.000 -0.114 0.000 1.300 207 F CB 1.281 40.184 39.000 -0.162 0.000 1.071 207 F HN 0.125 nan 8.300 nan 0.000 0.578 208 G N 1.339 110.154 108.800 0.024 0.000 2.272 208 G HA2 -0.059 3.907 3.960 0.010 0.000 0.280 208 G HA3 -0.059 3.907 3.960 0.010 0.000 0.280 208 G C 0.059 174.951 174.900 -0.013 0.000 1.067 208 G CA 0.056 45.151 45.100 -0.008 0.000 0.902 208 G HN 0.655 nan 8.290 nan 0.000 0.500 209 A N -0.483 122.332 122.820 -0.009 0.000 2.320 209 A HA 0.871 5.197 4.320 0.010 0.000 0.334 209 A C 0.540 178.107 177.584 -0.029 0.000 1.147 209 A CA -0.729 51.294 52.037 -0.023 0.000 0.820 209 A CB 0.985 19.965 19.000 -0.034 0.000 1.218 209 A HN 0.761 nan 8.150 nan 0.000 0.482 210 L N 1.134 122.338 121.223 -0.031 0.000 2.417 210 L HA 0.392 4.738 4.340 0.010 0.000 0.268 210 L C 0.735 177.642 176.870 0.062 0.000 1.158 210 L CA -0.237 54.600 54.840 -0.006 0.000 0.819 210 L CB 1.152 43.200 42.059 -0.019 0.000 1.112 210 L HN 0.871 nan 8.230 nan 0.000 0.458 211 T N -0.935 113.658 114.554 0.066 0.000 2.797 211 T HA 0.408 4.764 4.350 0.010 0.000 0.279 211 T C -0.943 173.817 174.700 0.100 0.000 0.991 211 T CA -0.609 61.579 62.100 0.146 0.000 0.979 211 T CB 1.242 70.193 68.868 0.138 0.000 0.943 211 T HN 0.386 nan 8.240 nan 0.000 0.444 212 Y N 3.648 123.950 120.300 0.005 0.000 2.332 212 Y HA 0.640 5.196 4.550 0.010 0.000 0.326 212 Y C -1.117 174.555 175.900 -0.382 0.000 0.978 212 Y CA -1.663 56.349 58.100 -0.147 0.000 1.205 212 Y CB 0.941 39.368 38.460 -0.055 0.000 1.131 212 Y HN 0.894 nan 8.280 nan 0.000 0.462 213 I N 6.220 126.397 120.570 -0.656 0.000 2.404 213 I HA 0.267 4.442 4.170 0.010 0.000 0.293 213 I C -1.046 174.757 176.117 -0.522 0.000 0.992 213 I CA -0.624 60.176 61.300 -0.833 0.000 1.149 213 I CB 0.896 38.341 38.000 -0.925 0.000 1.315 213 I HN 0.607 nan 8.210 nan 0.000 0.446 214 D N 7.493 127.676 120.400 -0.361 0.000 2.317 214 D HA 0.143 4.789 4.640 0.010 0.000 0.234 214 D C -0.158 176.034 176.300 -0.181 0.000 1.112 214 D CA 0.072 53.942 54.000 -0.218 0.000 0.840 214 D CB 1.152 41.879 40.800 -0.122 0.000 1.078 214 D HN 0.523 nan 8.370 nan 0.000 0.486 215 E N 3.112 123.255 120.200 -0.095 0.000 2.585 215 E HA 0.062 4.417 4.350 0.010 0.000 0.206 215 E C 1.564 178.168 176.600 0.006 0.000 1.007 215 E CA -0.131 56.274 56.400 0.008 0.000 1.028 215 E CB 1.053 30.846 29.700 0.155 0.000 1.087 215 E HN 0.356 nan 8.360 nan 0.000 0.455 216 V N 0.765 120.633 119.914 -0.077 0.000 2.380 216 V HA -0.238 3.888 4.120 0.010 0.000 0.251 216 V C 1.503 177.493 176.094 -0.174 0.000 1.063 216 V CA 1.545 63.752 62.300 -0.154 0.000 1.055 216 V CB -0.486 31.187 31.823 -0.250 0.000 0.657 216 V HN 0.473 nan 8.190 nan 0.000 0.455 217 H N -1.365 117.729 119.070 0.040 0.000 2.568 217 H HA 0.541 5.102 4.556 0.009 0.000 0.302 217 H C 1.181 176.592 175.328 0.138 0.000 1.065 217 H CA 0.739 56.867 56.048 0.133 0.000 1.140 217 H CB 0.528 30.346 29.762 0.094 0.000 1.474 217 H HN 0.465 nan 8.280 nan 0.000 0.545 218 A N 0.499 123.425 122.820 0.176 0.000 1.895 218 A HA 0.091 4.416 4.320 0.010 0.000 0.198 218 A C 0.930 178.648 177.584 0.222 0.000 1.709 218 A CA 0.191 52.388 52.037 0.266 0.000 1.194 218 A CB -0.080 19.014 19.000 0.157 0.000 1.260 218 A HN 0.107 nan 8.150 nan 0.000 0.441 219 V N -1.001 118.990 119.914 0.128 0.000 2.763 219 V HA 0.506 4.632 4.120 0.010 0.000 0.306 219 V C 1.285 177.240 176.094 -0.232 0.000 1.059 219 V CA 0.657 63.012 62.300 0.091 0.000 1.138 219 V CB 0.093 32.101 31.823 0.309 0.000 0.940 219 V HN 2.008 nan 8.190 nan 0.000 0.489 220 G N 3.091 111.723 108.800 -0.281 0.000 2.284 220 G HA2 -0.316 3.650 3.960 0.010 0.000 0.247 220 G HA3 -0.316 3.650 3.960 0.010 0.000 0.247 220 G C 0.542 175.297 174.900 -0.242 0.000 1.012 220 G CA 0.768 45.587 45.100 -0.469 0.000 0.618 220 G HN 0.788 nan 8.290 nan 0.000 0.521 221 M N -1.239 118.251 119.600 -0.183 0.000 2.379 221 M HA 0.426 4.912 4.480 0.010 0.000 0.265 221 M C 0.006 176.010 176.300 -0.494 0.000 1.095 221 M CA 0.408 55.506 55.300 -0.338 0.000 1.075 221 M CB 0.867 33.203 32.600 -0.440 0.000 1.443 221 M HN 0.172 nan 8.290 nan 0.000 0.519 222 Y N 0.156 120.447 120.300 -0.015 0.000 2.545 222 Y HA 0.660 5.215 4.550 0.009 0.000 0.348 222 Y C 0.513 176.426 175.900 0.023 0.000 1.002 222 Y CA -0.991 57.131 58.100 0.037 0.000 1.039 222 Y CB 1.792 40.321 38.460 0.114 0.000 1.271 222 Y HN 0.230 nan 8.280 nan 0.000 0.467 223 G N 2.224 111.123 108.800 0.165 0.000 2.705 223 G HA2 -0.135 3.831 3.960 0.010 0.000 0.686 223 G HA3 -0.135 3.831 3.960 0.010 0.000 0.686 223 G C -2.344 172.572 174.900 0.027 0.000 1.285 223 G CA -0.840 44.313 45.100 0.090 0.000 0.800 223 G HN 0.442 nan 8.290 nan 0.000 0.611 224 P HA -0.066 nan 4.420 nan 0.000 0.225 224 P C 1.154 178.433 177.300 -0.036 0.000 1.148 224 P CA 1.140 64.231 63.100 -0.016 0.000 0.779 224 P CB 0.107 31.799 31.700 -0.013 0.000 0.780 225 R N -1.591 118.890 120.500 -0.032 0.000 2.543 225 R HA 0.352 4.698 4.340 0.010 0.000 0.323 225 R C 1.009 177.290 176.300 -0.031 0.000 1.002 225 R CA 0.428 56.499 56.100 -0.047 0.000 1.106 225 R CB 0.146 30.411 30.300 -0.059 0.000 1.280 225 R HN 0.082 nan 8.270 nan 0.000 0.549 226 G N 0.973 109.763 108.800 -0.017 0.000 2.153 226 G HA2 -0.367 3.598 3.960 0.010 0.000 0.252 226 G HA3 -0.367 3.598 3.960 0.010 0.000 0.252 226 G C 0.833 175.752 174.900 0.031 0.000 0.994 226 G CA 0.370 45.472 45.100 0.003 0.000 0.698 226 G HN 0.434 nan 8.290 nan 0.000 0.521 227 A N -0.658 122.148 122.820 -0.023 0.000 2.209 227 A HA 0.582 4.908 4.320 0.010 0.000 0.212 227 A C 2.135 179.734 177.584 0.025 0.000 1.158 227 A CA 1.970 53.930 52.037 -0.128 0.000 0.742 227 A CB -0.237 18.630 19.000 -0.221 0.000 0.790 227 A HN 2.667 nan 8.150 nan 0.000 0.472 228 G N -2.615 106.263 108.800 0.130 0.000 2.373 228 G HA2 0.006 3.972 3.960 0.010 0.000 0.634 228 G HA3 0.006 3.972 3.960 0.010 0.000 0.634 228 G C 0.455 175.492 174.900 0.229 0.000 1.267 228 G CA -0.364 44.867 45.100 0.220 0.000 1.008 228 G HN 0.555 nan 8.290 nan 0.000 0.497 229 V N 0.834 120.868 119.914 0.199 0.000 2.343 229 V HA 0.010 4.136 4.120 0.010 0.000 0.247 229 V C 3.425 179.615 176.094 0.159 0.000 1.051 229 V CA 3.365 65.749 62.300 0.141 0.000 1.036 229 V CB -1.367 30.517 31.823 0.103 0.000 0.654 229 V HN 1.808 nan 8.190 nan 0.000 0.451 230 A N -0.208 122.748 122.820 0.227 0.000 1.940 230 A HA -0.302 4.023 4.320 0.010 0.000 0.219 230 A C 2.318 180.028 177.584 0.209 0.000 1.176 230 A CA 2.156 54.342 52.037 0.248 0.000 0.631 230 A CB -0.508 18.735 19.000 0.404 0.000 0.814 230 A HN 0.653 nan 8.150 nan 0.000 0.446 231 E N -0.565 119.747 120.200 0.187 0.000 2.072 231 E HA -0.212 4.144 4.350 0.010 0.000 0.191 231 E C 2.335 179.002 176.600 0.111 0.000 0.985 231 E CA 0.816 57.295 56.400 0.132 0.000 0.801 231 E CB -0.182 29.565 29.700 0.078 0.000 0.750 231 E HN 0.485 nan 8.360 nan 0.000 0.452 232 R N 0.823 121.394 120.500 0.117 0.000 2.083 232 R HA -0.154 4.192 4.340 0.010 0.000 0.237 232 R C 0.802 177.142 176.300 0.067 0.000 1.137 232 R CA 1.932 58.089 56.100 0.095 0.000 0.951 232 R CB -0.315 30.062 30.300 0.127 0.000 0.851 232 R HN 0.232 nan 8.270 nan 0.000 0.434 233 D N -0.797 119.644 120.400 0.069 0.000 2.328 233 D HA 0.089 4.735 4.640 0.010 0.000 0.226 233 D C 0.736 177.087 176.300 0.086 0.000 1.066 233 D CA 0.872 54.906 54.000 0.056 0.000 0.861 233 D CB 0.072 40.894 40.800 0.037 0.000 0.912 233 D HN 0.504 nan 8.370 nan 0.000 0.521 234 G N 1.318 110.186 108.800 0.113 0.000 2.272 234 G HA2 -0.280 3.686 3.960 0.010 0.000 0.280 234 G HA3 -0.280 3.686 3.960 0.010 0.000 0.280 234 G C 0.575 175.617 174.900 0.237 0.000 1.067 234 G CA 0.085 45.279 45.100 0.156 0.000 0.902 234 G HN 0.436 nan 8.290 nan 0.000 0.500 235 L N -1.122 120.212 121.223 0.184 0.000 3.069 235 L HA 0.354 4.700 4.340 0.010 0.000 0.271 235 L C 2.576 179.482 176.870 0.059 0.000 1.201 235 L CA -0.283 54.588 54.840 0.053 0.000 1.015 235 L CB -0.054 42.026 42.059 0.034 0.000 1.371 235 L HN 0.315 nan 8.230 nan 0.000 0.574 236 M N -0.133 119.632 119.600 0.274 0.000 2.213 236 M HA -0.186 4.300 4.480 0.010 0.000 0.263 236 M C 2.171 178.651 176.300 0.299 0.000 1.062 236 M CA 1.941 57.492 55.300 0.417 0.000 1.105 236 M CB -0.558 32.295 32.600 0.421 0.000 1.385 236 M HN 0.526 nan 8.290 nan 0.000 0.417 237 H N -1.235 117.934 119.070 0.164 0.000 2.521 237 H HA 0.021 4.583 4.556 0.010 0.000 0.286 237 H C 1.743 177.116 175.328 0.075 0.000 1.034 237 H CA 0.777 56.892 56.048 0.113 0.000 1.278 237 H CB -0.279 29.530 29.762 0.079 0.000 1.386 237 H HN 0.272 nan 8.280 nan 0.000 0.567 238 R N 0.324 120.621 120.500 -0.339 0.000 2.300 238 R HA 0.199 4.545 4.340 0.010 0.000 0.199 238 R C -0.294 175.926 176.300 -0.134 0.000 0.920 238 R CA -0.126 55.824 56.100 -0.250 0.000 1.046 238 R CB 0.617 30.720 30.300 -0.329 0.000 0.984 238 R HN 0.279 nan 8.270 nan 0.000 0.493 239 I N 1.407 121.887 120.570 -0.151 0.000 2.315 239 I HA 0.026 4.202 4.170 0.010 0.000 0.291 239 I C 0.640 176.612 176.117 -0.242 0.000 1.006 239 I CA -0.021 61.106 61.300 -0.289 0.000 1.265 239 I CB 1.403 38.972 38.000 -0.718 0.000 1.387 239 I HN 0.059 nan 8.210 nan 0.000 0.475 240 D N 5.943 126.242 120.400 -0.169 0.000 2.097 240 D HA 0.043 4.688 4.640 0.010 0.000 0.197 240 D C 0.519 176.750 176.300 -0.115 0.000 0.984 240 D CA 1.658 55.606 54.000 -0.086 0.000 0.826 240 D CB 0.684 41.471 40.800 -0.023 0.000 0.973 240 D HN 0.381 nan 8.370 nan 0.000 0.460 241 I N 0.129 120.553 120.570 -0.243 0.000 2.533 241 I HA 0.225 4.400 4.170 0.010 0.000 0.290 241 I C -0.983 174.781 176.117 -0.588 0.000 1.056 241 I CA -0.750 60.380 61.300 -0.283 0.000 1.057 241 I CB 2.119 40.004 38.000 -0.192 0.000 1.240 241 I HN -0.294 nan 8.210 nan 0.000 0.423 242 F N 4.502 124.232 119.950 -0.366 0.000 2.422 242 F HA 0.400 4.933 4.527 0.009 0.000 0.333 242 F C 0.489 175.999 175.800 -0.483 0.000 1.095 242 F CA -0.410 57.304 58.000 -0.477 0.000 1.038 242 F CB 1.323 39.943 39.000 -0.634 0.000 1.156 242 F HN 0.419 nan 8.300 nan 0.000 0.483 243 N N 1.410 119.899 118.700 -0.351 0.000 2.314 243 N HA 0.666 5.411 4.740 0.010 0.000 0.294 243 N C -0.916 174.344 175.510 -0.416 0.000 1.029 243 N CA -0.176 52.646 53.050 -0.380 0.000 0.845 243 N CB 1.954 40.237 38.487 -0.341 0.000 1.321 243 N HN 0.814 nan 8.380 nan 0.000 0.481 244 G N 0.302 108.589 108.800 -0.855 0.000 2.694 244 G HA2 0.465 4.431 3.960 0.010 0.000 0.290 244 G HA3 0.465 4.431 3.960 0.010 0.000 0.290 244 G C -1.466 172.999 174.900 -0.725 0.000 1.386 244 G CA -0.295 44.327 45.100 -0.797 0.000 0.872 244 G HN 0.437 nan 8.290 nan 0.000 0.475 245 T N -0.603 113.804 114.554 -0.246 0.000 2.932 245 T HA 0.524 4.880 4.350 0.010 0.000 0.289 245 T C 0.689 175.511 174.700 0.203 0.000 1.039 245 T CA -0.615 61.440 62.100 -0.075 0.000 1.024 245 T CB 1.219 70.021 68.868 -0.111 0.000 1.090 245 T HN 0.273 nan 8.240 nan 0.000 0.496 246 L N 2.322 123.657 121.223 0.186 0.000 2.693 246 L HA 0.406 4.752 4.340 0.010 0.000 0.235 246 L C 2.101 179.094 176.870 0.205 0.000 1.127 246 L CA -0.082 54.921 54.840 0.272 0.000 0.914 246 L CB 0.038 42.210 42.059 0.188 0.000 1.193 246 L HN 0.711 nan 8.230 nan 0.000 0.502 247 A N -0.341 122.537 122.820 0.096 0.000 2.267 247 A HA 0.130 4.456 4.320 0.010 0.000 0.213 247 A C 1.687 179.289 177.584 0.030 0.000 1.192 247 A CA 0.325 52.409 52.037 0.078 0.000 0.851 247 A CB 0.174 19.191 19.000 0.029 0.000 0.881 247 A HN 0.222 nan 8.150 nan 0.000 0.494 248 K N -0.923 119.481 120.400 0.008 0.000 3.956 248 K HA 0.519 4.845 4.320 0.010 0.000 0.194 248 K C 2.083 178.673 176.600 -0.017 0.000 1.153 248 K CA 0.366 56.604 56.287 -0.082 0.000 1.676 248 K CB -0.258 32.159 32.500 -0.139 0.000 2.322 248 K HN 0.082 nan 8.250 nan 0.000 0.493 249 A N 0.821 123.675 122.820 0.058 0.000 1.948 249 A HA -0.199 4.126 4.320 0.010 0.000 0.220 249 A C 1.956 179.472 177.584 -0.113 0.000 1.177 249 A CA 1.769 53.789 52.037 -0.028 0.000 0.636 249 A CB -0.989 17.903 19.000 -0.181 0.000 0.815 249 A HN 0.459 nan 8.150 nan 0.000 0.449 250 Y N -0.799 119.554 120.300 0.088 0.000 2.571 250 Y HA 0.221 4.777 4.550 0.009 0.000 0.294 250 Y C 2.120 178.059 175.900 0.064 0.000 1.141 250 Y CA 0.352 58.495 58.100 0.072 0.000 1.308 250 Y CB -0.608 37.901 38.460 0.081 0.000 1.002 250 Y HN 0.500 nan 8.280 nan 0.000 0.551 251 G N -1.057 107.850 108.800 0.177 0.000 2.162 251 G HA2 -0.277 3.688 3.960 0.010 0.000 0.260 251 G HA3 -0.277 3.688 3.960 0.010 0.000 0.260 251 G C 0.501 175.486 174.900 0.141 0.000 0.976 251 G CA 0.536 45.719 45.100 0.139 0.000 0.655 251 G HN 0.269 nan 8.290 nan 0.000 0.533 252 V N -1.578 118.435 119.914 0.166 0.000 5.812 252 V HA 0.942 5.067 4.120 0.010 0.000 0.138 252 V C 0.099 176.354 176.094 0.268 0.000 1.053 252 V CA 0.636 63.039 62.300 0.172 0.000 1.322 252 V CB 0.576 32.486 31.823 0.144 0.000 2.412 252 V HN 0.655 nan 8.190 nan 0.000 0.316 253 F N -0.819 119.166 119.950 0.058 0.000 2.744 253 F HA 0.663 5.196 4.527 0.009 0.000 0.311 253 F C -0.125 175.726 175.800 0.084 0.000 1.144 253 F CA 0.389 58.421 58.000 0.054 0.000 0.938 253 F CB 1.386 40.405 39.000 0.031 0.000 1.292 253 F HN 0.913 nan 8.300 nan 0.000 0.444 254 G N 1.121 109.511 108.800 -0.683 0.000 2.612 254 G HA2 0.497 4.463 3.960 0.010 0.000 0.686 254 G HA3 0.497 4.463 3.960 0.010 0.000 0.686 254 G C -0.857 173.966 174.900 -0.128 0.000 1.274 254 G CA -0.198 44.698 45.100 -0.340 0.000 0.849 254 G HN 1.855 nan 8.290 nan 0.000 0.595 255 G N -1.336 107.483 108.800 0.031 0.000 2.788 255 G HA2 1.128 5.094 3.960 0.010 0.000 0.293 255 G HA3 1.128 5.094 3.960 0.010 0.000 0.293 255 G C -0.969 174.115 174.900 0.308 0.000 1.392 255 G CA 0.384 45.524 45.100 0.068 0.000 0.810 255 G HN 2.293 nan 8.290 nan 0.000 0.508 256 Y N -1.874 118.544 120.300 0.196 0.000 2.750 256 Y HA 0.756 5.311 4.550 0.010 0.000 0.335 256 Y C -1.005 175.015 175.900 0.201 0.000 1.252 256 Y CA -1.787 56.491 58.100 0.297 0.000 1.064 256 Y CB 0.872 39.450 38.460 0.195 0.000 1.321 256 Y HN 0.867 nan 8.280 nan 0.000 0.451 257 I N 0.208 121.096 120.570 0.529 0.000 2.785 257 I HA 1.053 5.229 4.170 0.010 0.000 0.302 257 I C -0.998 175.354 176.117 0.391 0.000 1.069 257 I CA -1.373 60.127 61.300 0.332 0.000 1.045 257 I CB 2.411 40.541 38.000 0.216 0.000 1.236 257 I HN 0.977 nan 8.210 nan 0.000 0.429 258 A N 3.639 126.625 122.820 0.276 0.000 2.359 258 A HA 1.002 5.328 4.320 0.010 0.000 0.303 258 A C -0.459 177.232 177.584 0.178 0.000 1.066 258 A CA 0.099 52.267 52.037 0.219 0.000 0.730 258 A CB 1.263 20.396 19.000 0.222 0.000 1.211 258 A HN 1.518 nan 8.150 nan 0.000 0.439 259 A N 0.956 123.861 122.820 0.140 0.000 2.806 259 A HA 0.865 5.190 4.320 0.010 0.000 0.310 259 A C 0.123 177.766 177.584 0.098 0.000 1.169 259 A CA 0.211 52.316 52.037 0.112 0.000 0.621 259 A CB -0.240 18.812 19.000 0.087 0.000 1.412 259 A HN 2.196 nan 8.150 nan 0.000 0.576 260 S N -0.083 115.668 115.700 0.085 0.000 2.603 260 S HA 0.515 4.991 4.470 0.010 0.000 0.268 260 S C 1.355 175.990 174.600 0.059 0.000 1.317 260 S CA 0.324 58.567 58.200 0.072 0.000 1.012 260 S CB 1.163 64.405 63.200 0.069 0.000 0.926 260 S HN 2.197 nan 8.310 nan 0.000 0.539 261 A N 2.886 125.733 122.820 0.045 0.000 1.903 261 A HA -0.249 4.077 4.320 0.010 0.000 0.219 261 A C 2.318 179.920 177.584 0.030 0.000 1.191 261 A CA 2.171 54.226 52.037 0.030 0.000 0.638 261 A CB -1.131 17.883 19.000 0.023 0.000 0.823 261 A HN 1.034 nan 8.150 nan 0.000 0.451 262 R N -1.629 118.895 120.500 0.041 0.000 2.083 262 R HA -0.136 4.210 4.340 0.010 0.000 0.237 262 R C 2.071 178.400 176.300 0.050 0.000 1.137 262 R CA 1.844 57.970 56.100 0.044 0.000 0.951 262 R CB -0.692 29.639 30.300 0.052 0.000 0.851 262 R HN 0.434 nan 8.270 nan 0.000 0.434 263 M N 1.509 121.151 119.600 0.071 0.000 2.080 263 M HA -0.106 4.380 4.480 0.010 0.000 0.260 263 M C 2.056 178.392 176.300 0.060 0.000 1.068 263 M CA 1.546 56.897 55.300 0.086 0.000 1.109 263 M CB -0.148 32.520 32.600 0.113 0.000 1.342 263 M HN 0.061 nan 8.290 nan 0.000 0.405 264 V N 0.213 120.153 119.914 0.044 0.000 2.307 264 V HA -0.255 3.871 4.120 0.010 0.000 0.245 264 V C 2.150 178.216 176.094 -0.046 0.000 1.045 264 V CA 2.245 64.550 62.300 0.008 0.000 1.024 264 V CB -0.959 30.867 31.823 0.006 0.000 0.651 264 V HN 0.485 nan 8.190 nan 0.000 0.449 265 D N 0.050 120.433 120.400 -0.029 0.000 2.149 265 D HA -0.137 4.509 4.640 0.010 0.000 0.198 265 D C 2.084 178.377 176.300 -0.012 0.000 0.990 265 D CA 1.565 55.540 54.000 -0.041 0.000 0.839 265 D CB -0.046 40.746 40.800 -0.014 0.000 0.948 265 D HN 0.397 nan 8.370 nan 0.000 0.460 266 A N -0.272 122.565 122.820 0.028 0.000 1.872 266 A HA -0.048 4.277 4.320 0.010 0.000 0.214 266 A C 2.562 180.216 177.584 0.116 0.000 1.187 266 A CA 1.281 53.376 52.037 0.097 0.000 0.614 266 A CB -0.724 18.277 19.000 0.001 0.000 0.826 266 A HN 0.163 nan 8.150 nan 0.000 0.442 267 V N 0.680 120.618 119.914 0.041 0.000 2.255 267 V HA -0.311 3.815 4.120 0.010 0.000 0.247 267 V C 2.690 178.764 176.094 -0.035 0.000 1.051 267 V CA 2.420 64.755 62.300 0.058 0.000 1.018 267 V CB -0.884 31.002 31.823 0.105 0.000 0.641 267 V HN 0.720 nan 8.190 nan 0.000 0.445 268 R N 0.034 120.382 120.500 -0.254 0.000 2.117 268 R HA -0.194 4.152 4.340 0.010 0.000 0.243 268 R C 2.220 178.369 176.300 -0.253 0.000 1.143 268 R CA 2.209 57.936 56.100 -0.620 0.000 0.968 268 R CB -0.312 29.596 30.300 -0.654 0.000 0.863 268 R HN 0.504 nan 8.270 nan 0.000 0.444 269 S N -0.982 114.653 115.700 -0.109 0.000 2.470 269 S HA 0.012 4.488 4.470 0.010 0.000 0.225 269 S C 0.752 175.207 174.600 -0.242 0.000 1.006 269 S CA 0.500 58.609 58.200 -0.151 0.000 0.934 269 S CB 0.089 63.194 63.200 -0.159 0.000 0.778 269 S HN 0.431 nan 8.310 nan 0.000 0.517 270 Y N 0.610 120.901 120.300 -0.016 0.000 2.483 270 Y HA 0.490 5.045 4.550 0.009 0.000 0.258 270 Y C 1.022 176.969 175.900 0.079 0.000 1.083 270 Y CA -0.393 57.721 58.100 0.022 0.000 1.283 270 Y CB 0.217 38.673 38.460 -0.007 0.000 1.178 270 Y HN 0.103 nan 8.280 nan 0.000 0.515 271 A N 2.358 125.326 122.820 0.246 0.000 2.347 271 A HA 0.245 4.571 4.320 0.010 0.000 0.287 271 A C -1.612 176.155 177.584 0.304 0.000 1.199 271 A CA -1.292 50.910 52.037 0.276 0.000 0.851 271 A CB 0.029 19.227 19.000 0.330 0.000 1.118 271 A HN 0.076 nan 8.150 nan 0.000 0.525 272 P HA -0.156 nan 4.420 nan 0.000 0.218 272 P C 1.598 179.140 177.300 0.403 0.000 1.148 272 P CA 1.915 65.275 63.100 0.432 0.000 0.822 272 P CB 0.037 31.953 31.700 0.359 0.000 0.784 273 G N -1.240 107.765 108.800 0.341 0.000 2.448 273 G HA2 -0.250 3.716 3.960 0.010 0.000 0.219 273 G HA3 -0.250 3.716 3.960 0.010 0.000 0.219 273 G C 1.299 176.432 174.900 0.389 0.000 1.127 273 G CA 0.218 45.522 45.100 0.339 0.000 0.766 273 G HN 0.262 nan 8.290 nan 0.000 0.552 274 F N 0.673 120.777 119.950 0.257 0.000 2.274 274 F HA 0.286 4.819 4.527 0.010 0.000 0.288 274 F C 2.358 178.122 175.800 -0.060 0.000 1.069 274 F CA 0.313 58.347 58.000 0.057 0.000 1.343 274 F CB 0.019 38.971 39.000 -0.081 0.000 1.089 274 F HN 0.051 nan 8.300 nan 0.000 0.517 275 I N -0.361 120.230 120.570 0.036 0.000 2.142 275 I HA -0.269 3.907 4.170 0.010 0.000 0.240 275 I C 1.051 176.895 176.117 -0.454 0.000 1.078 275 I CA 1.398 62.517 61.300 -0.301 0.000 1.343 275 I CB -0.495 37.179 38.000 -0.543 0.000 1.046 275 I HN -0.010 nan 8.210 nan 0.000 0.405 276 F N 0.527 120.465 119.950 -0.020 0.000 2.777 276 F HA 0.273 4.807 4.527 0.012 0.000 0.291 276 F C 0.659 176.439 175.800 -0.034 0.000 1.187 276 F CA 0.048 58.035 58.000 -0.021 0.000 1.406 276 F CB -0.047 38.962 39.000 0.015 0.000 0.982 276 F HN -0.165 nan 8.300 nan 0.000 0.509 277 S N -0.772 114.935 115.700 0.012 0.000 2.546 277 S HA 0.412 4.887 4.470 0.010 0.000 0.274 277 S C -0.153 174.401 174.600 -0.075 0.000 1.121 277 S CA -0.604 57.602 58.200 0.009 0.000 0.887 277 S CB 1.016 64.243 63.200 0.044 0.000 1.094 277 S HN 0.019 nan 8.310 nan 0.000 0.474 278 T N 3.474 118.010 114.554 -0.030 0.000 2.946 278 T HA 0.183 4.538 4.350 0.010 0.000 0.311 278 T C 0.650 175.314 174.700 -0.060 0.000 1.063 278 T CA 0.128 62.201 62.100 -0.046 0.000 1.139 278 T CB 0.148 69.014 68.868 -0.003 0.000 0.994 278 T HN 0.772 nan 8.240 nan 0.000 0.547 279 S N 3.169 118.808 115.700 -0.102 0.000 2.593 279 S HA 0.299 4.775 4.470 0.010 0.000 0.269 279 S C 0.218 174.893 174.600 0.125 0.000 1.334 279 S CA -1.109 57.046 58.200 -0.075 0.000 1.015 279 S CB 0.228 63.252 63.200 -0.293 0.000 0.912 279 S HN 0.416 nan 8.310 nan 0.000 0.541 280 L N 2.274 123.643 121.223 0.243 0.000 2.543 280 L HA 0.229 4.574 4.340 0.010 0.000 0.285 280 L C -2.071 174.925 176.870 0.210 0.000 1.236 280 L CA -1.261 53.725 54.840 0.243 0.000 0.871 280 L CB -0.907 41.286 42.059 0.224 0.000 1.121 280 L HN 0.560 nan 8.230 nan 0.000 0.501 281 P HA 0.035 nan 4.420 nan 0.000 0.264 281 P C -1.953 175.287 177.300 -0.100 0.000 1.193 281 P CA -0.819 62.286 63.100 0.007 0.000 0.763 281 P CB 0.114 31.799 31.700 -0.026 0.000 0.810 282 P HA -0.285 nan 4.420 nan 0.000 0.217 282 P C 1.260 178.288 177.300 -0.453 0.000 1.151 282 P CA 2.098 64.959 63.100 -0.398 0.000 0.849 282 P CB -0.316 31.088 31.700 -0.493 0.000 0.787 283 A N -0.545 122.078 122.820 -0.328 0.000 1.908 283 A HA -0.200 4.125 4.320 0.010 0.000 0.218 283 A C 2.102 179.598 177.584 -0.147 0.000 1.181 283 A CA 1.587 53.479 52.037 -0.241 0.000 0.627 283 A CB -1.463 17.429 19.000 -0.179 0.000 0.818 283 A HN 0.046 nan 8.150 nan 0.000 0.445 284 I N 0.062 120.572 120.570 -0.099 0.000 2.179 284 I HA -0.240 3.936 4.170 0.010 0.000 0.242 284 I C 2.934 179.037 176.117 -0.023 0.000 1.088 284 I CA 1.421 62.711 61.300 -0.016 0.000 1.357 284 I CB -1.741 36.302 38.000 0.073 0.000 1.051 284 I HN 0.359 nan 8.210 nan 0.000 0.409 285 A N 0.837 123.604 122.820 -0.088 0.000 1.933 285 A HA -0.104 4.222 4.320 0.010 0.000 0.218 285 A C 2.573 180.141 177.584 -0.026 0.000 1.175 285 A CA 2.006 53.989 52.037 -0.089 0.000 0.628 285 A CB -0.775 18.076 19.000 -0.249 0.000 0.814 285 A HN 0.419 nan 8.150 nan 0.000 0.444 286 A N -0.483 122.325 122.820 -0.019 0.000 1.902 286 A HA 0.140 4.465 4.320 0.010 0.000 0.217 286 A C 2.410 180.006 177.584 0.020 0.000 1.181 286 A CA 1.929 54.005 52.037 0.065 0.000 0.623 286 A CB -1.364 17.663 19.000 0.046 0.000 0.818 286 A HN 0.693 nan 8.150 nan 0.000 0.443 287 G N -0.536 108.257 108.800 -0.011 0.000 2.433 287 G HA2 0.021 3.987 3.960 0.010 0.000 0.216 287 G HA3 0.021 3.987 3.960 0.010 0.000 0.216 287 G C 1.785 176.689 174.900 0.007 0.000 1.186 287 G CA 1.491 46.589 45.100 -0.004 0.000 0.779 287 G HN 0.795 nan 8.290 nan 0.000 0.543 288 A N 0.807 123.632 122.820 0.007 0.000 1.902 288 A HA -0.132 4.194 4.320 0.010 0.000 0.217 288 A C 2.346 179.874 177.584 -0.092 0.000 1.181 288 A CA 2.337 54.365 52.037 -0.016 0.000 0.623 288 A CB -0.614 18.387 19.000 0.002 0.000 0.818 288 A HN 0.515 nan 8.150 nan 0.000 0.443 289 Q N 0.089 119.848 119.800 -0.069 0.000 2.061 289 Q HA -0.082 4.264 4.340 0.010 0.000 0.204 289 Q C 1.948 177.912 176.000 -0.060 0.000 0.984 289 Q CA 2.562 58.315 55.803 -0.085 0.000 0.846 289 Q CB -0.590 28.123 28.738 -0.042 0.000 0.902 289 Q HN 0.502 nan 8.270 nan 0.000 0.421 290 A N -0.008 122.803 122.820 -0.015 0.000 1.933 290 A HA -0.157 4.169 4.320 0.010 0.000 0.218 290 A C 2.332 179.938 177.584 0.035 0.000 1.175 290 A CA 1.640 53.687 52.037 0.016 0.000 0.628 290 A CB -1.111 17.901 19.000 0.020 0.000 0.814 290 A HN 0.495 nan 8.150 nan 0.000 0.444 291 S N -0.391 115.321 115.700 0.021 0.000 2.356 291 S HA -0.124 4.351 4.470 0.010 0.000 0.223 291 S C 1.895 176.576 174.600 0.136 0.000 1.032 291 S CA 1.485 59.742 58.200 0.095 0.000 1.005 291 S CB -0.501 62.792 63.200 0.156 0.000 0.867 291 S HN 0.497 nan 8.310 nan 0.000 0.449 292 I N 1.595 122.083 120.570 -0.136 0.000 2.142 292 I HA -0.177 3.999 4.170 0.010 0.000 0.240 292 I C 2.799 178.891 176.117 -0.042 0.000 1.078 292 I CA 1.166 62.300 61.300 -0.277 0.000 1.343 292 I CB -0.636 37.024 38.000 -0.567 0.000 1.046 292 I HN 0.343 nan 8.210 nan 0.000 0.405 293 A N 0.732 123.527 122.820 -0.040 0.000 1.892 293 A HA -0.293 4.033 4.320 0.010 0.000 0.218 293 A C 2.280 179.887 177.584 0.038 0.000 1.188 293 A CA 1.866 53.898 52.037 -0.008 0.000 0.631 293 A CB -1.122 17.881 19.000 0.005 0.000 0.822 293 A HN 0.470 nan 8.150 nan 0.000 0.447 294 F N 0.375 120.292 119.950 -0.056 0.000 2.146 294 F HA -0.062 4.471 4.527 0.010 0.000 0.298 294 F C 1.803 177.572 175.800 -0.052 0.000 1.096 294 F CA 1.569 59.526 58.000 -0.071 0.000 1.275 294 F CB -0.173 38.737 39.000 -0.149 0.000 1.008 294 F HN 0.119 nan 8.300 nan 0.000 0.480 295 L N 0.069 121.343 121.223 0.084 0.000 2.549 295 L HA -0.139 4.207 4.340 0.010 0.000 0.229 295 L C 1.967 178.796 176.870 -0.068 0.000 1.158 295 L CA 0.853 55.702 54.840 0.015 0.000 0.842 295 L CB -0.571 41.599 42.059 0.185 0.000 0.952 295 L HN 0.119 nan 8.230 nan 0.000 0.452 296 K N -0.361 119.990 120.400 -0.082 0.000 2.305 296 K HA -0.009 4.316 4.320 0.010 0.000 0.199 296 K C 1.137 177.651 176.600 -0.143 0.000 1.047 296 K CA 0.628 56.858 56.287 -0.095 0.000 0.976 296 K CB -0.029 32.422 32.500 -0.082 0.000 0.765 296 K HN 0.388 nan 8.250 nan 0.000 0.474 297 T N -2.390 112.024 114.554 -0.232 0.000 2.849 297 T HA 0.332 4.688 4.350 0.010 0.000 0.284 297 T C 1.381 175.935 174.700 -0.244 0.000 1.004 297 T CA -0.251 61.699 62.100 -0.249 0.000 1.021 297 T CB 1.669 70.334 68.868 -0.338 0.000 1.013 297 T HN 0.041 nan 8.240 nan 0.000 0.527 298 A N 0.652 123.363 122.820 -0.181 0.000 1.978 298 A HA -0.097 4.228 4.320 0.010 0.000 0.220 298 A C 2.303 179.786 177.584 -0.169 0.000 1.170 298 A CA 1.369 53.322 52.037 -0.141 0.000 0.636 298 A CB -0.894 18.050 19.000 -0.094 0.000 0.810 298 A HN 0.882 nan 8.150 nan 0.000 0.448 299 E N -0.429 119.622 120.200 -0.249 0.000 2.153 299 E HA -0.136 4.220 4.350 0.010 0.000 0.194 299 E C 2.146 178.562 176.600 -0.307 0.000 0.988 299 E CA 1.151 57.396 56.400 -0.258 0.000 0.811 299 E CB -0.715 28.781 29.700 -0.340 0.000 0.746 299 E HN 0.602 nan 8.360 nan 0.000 0.466 300 G N 0.742 109.253 108.800 -0.482 0.000 2.403 300 G HA2 -0.285 3.680 3.960 0.010 0.000 0.216 300 G HA3 -0.285 3.680 3.960 0.010 0.000 0.216 300 G C 1.607 176.421 174.900 -0.142 0.000 1.154 300 G CA 0.592 45.515 45.100 -0.295 0.000 0.784 300 G HN 0.197 nan 8.290 nan 0.000 0.538 301 Q N 0.780 120.493 119.800 -0.145 0.000 2.135 301 Q HA -0.053 4.292 4.340 0.010 0.000 0.204 301 Q C 2.399 178.350 176.000 -0.081 0.000 0.981 301 Q CA 1.568 57.309 55.803 -0.103 0.000 0.856 301 Q CB -0.262 28.422 28.738 -0.091 0.000 0.902 301 Q HN 0.502 nan 8.270 nan 0.000 0.425 302 K N -0.518 119.841 120.400 -0.069 0.000 2.057 302 K HA -0.109 4.217 4.320 0.010 0.000 0.207 302 K C 2.068 178.644 176.600 -0.040 0.000 1.049 302 K CA 1.357 57.620 56.287 -0.041 0.000 0.931 302 K CB -0.214 32.277 32.500 -0.014 0.000 0.714 302 K HN 0.243 nan 8.250 nan 0.000 0.440 303 L N 0.544 121.753 121.223 -0.023 0.000 2.046 303 L HA -0.199 4.147 4.340 0.010 0.000 0.208 303 L C 2.559 179.380 176.870 -0.081 0.000 1.077 303 L CA 1.304 56.131 54.840 -0.022 0.000 0.747 303 L CB -0.381 41.702 42.059 0.040 0.000 0.896 303 L HN 0.202 nan 8.230 nan 0.000 0.432 304 R N -0.021 120.416 120.500 -0.106 0.000 2.080 304 R HA -0.176 4.169 4.340 0.010 0.000 0.236 304 R C 1.962 178.176 176.300 -0.143 0.000 1.137 304 R CA 1.771 57.775 56.100 -0.161 0.000 0.943 304 R CB -0.467 29.724 30.300 -0.181 0.000 0.846 304 R HN 0.335 nan 8.270 nan 0.000 0.431 305 D N 0.522 120.860 120.400 -0.105 0.000 2.133 305 D HA -0.192 4.454 4.640 0.010 0.000 0.192 305 D C 1.796 178.038 176.300 -0.096 0.000 1.001 305 D CA 1.780 55.733 54.000 -0.078 0.000 0.844 305 D CB -0.356 40.411 40.800 -0.055 0.000 0.944 305 D HN 0.291 nan 8.370 nan 0.000 0.447 306 A N 0.574 123.313 122.820 -0.135 0.000 1.902 306 A HA -0.247 4.079 4.320 0.010 0.000 0.217 306 A C 2.141 179.501 177.584 -0.375 0.000 1.181 306 A CA 1.907 53.784 52.037 -0.266 0.000 0.623 306 A CB -0.702 18.139 19.000 -0.264 0.000 0.818 306 A HN 0.280 nan 8.150 nan 0.000 0.443 307 Q N -0.975 118.696 119.800 -0.214 0.000 2.002 307 Q HA -0.256 4.089 4.340 0.010 0.000 0.204 307 Q C 2.252 178.245 176.000 -0.012 0.000 0.988 307 Q CA 1.791 57.529 55.803 -0.108 0.000 0.843 307 Q CB -0.228 28.447 28.738 -0.105 0.000 0.908 307 Q HN 0.644 nan 8.270 nan 0.000 0.420 308 Q N 0.135 119.914 119.800 -0.036 0.000 2.077 308 Q HA -0.233 4.112 4.340 0.010 0.000 0.206 308 Q C 2.051 178.099 176.000 0.080 0.000 0.989 308 Q CA 1.861 57.685 55.803 0.033 0.000 0.853 308 Q CB -0.564 28.174 28.738 -0.001 0.000 0.907 308 Q HN 0.443 nan 8.270 nan 0.000 0.418 309 M N 0.245 119.875 119.600 0.050 0.000 2.073 309 M HA -0.188 4.298 4.480 0.010 0.000 0.258 309 M C 1.773 178.209 176.300 0.228 0.000 1.070 309 M CA 1.902 57.268 55.300 0.110 0.000 1.103 309 M CB -0.795 31.853 32.600 0.080 0.000 1.321 309 M HN 0.297 nan 8.290 nan 0.000 0.405 310 H N -0.636 118.492 119.070 0.096 0.000 2.387 310 H HA -0.030 4.532 4.556 0.010 0.000 0.299 310 H C 1.961 177.369 175.328 0.133 0.000 1.090 310 H CA 0.812 56.937 56.048 0.127 0.000 1.332 310 H CB -0.115 29.745 29.762 0.163 0.000 1.386 310 H HN 0.609 nan 8.280 nan 0.000 0.516 311 A N 1.511 124.491 122.820 0.266 0.000 1.877 311 A HA -0.204 4.122 4.320 0.010 0.000 0.216 311 A C 2.201 179.868 177.584 0.139 0.000 1.186 311 A CA 1.643 53.800 52.037 0.201 0.000 0.620 311 A CB -0.361 18.761 19.000 0.203 0.000 0.822 311 A HN 0.256 nan 8.150 nan 0.000 0.443 312 K N -0.583 119.895 120.400 0.130 0.000 2.044 312 K HA -0.115 4.210 4.320 0.010 0.000 0.210 312 K C 1.858 178.501 176.600 0.071 0.000 1.049 312 K CA 1.645 57.989 56.287 0.094 0.000 0.927 312 K CB -0.375 32.179 32.500 0.091 0.000 0.713 312 K HN 0.288 nan 8.250 nan 0.000 0.443 313 V N 1.110 121.076 119.914 0.087 0.000 2.295 313 V HA -0.230 3.896 4.120 0.010 0.000 0.246 313 V C 2.105 178.208 176.094 0.014 0.000 1.049 313 V CA 1.425 63.756 62.300 0.052 0.000 1.024 313 V CB -0.421 31.439 31.823 0.060 0.000 0.648 313 V HN 0.282 nan 8.190 nan 0.000 0.447 314 L N 0.397 121.634 121.223 0.023 0.000 2.012 314 L HA -0.182 4.164 4.340 0.010 0.000 0.210 314 L C 2.416 179.240 176.870 -0.077 0.000 1.073 314 L CA 1.970 56.780 54.840 -0.051 0.000 0.748 314 L CB -0.847 41.190 42.059 -0.037 0.000 0.891 314 L HN 0.256 nan 8.230 nan 0.000 0.431 315 K N -1.200 119.184 120.400 -0.027 0.000 2.057 315 K HA -0.188 4.138 4.320 0.010 0.000 0.207 315 K C 2.092 178.670 176.600 -0.037 0.000 1.049 315 K CA 1.857 58.125 56.287 -0.031 0.000 0.931 315 K CB -0.312 32.192 32.500 0.006 0.000 0.714 315 K HN 0.370 nan 8.250 nan 0.000 0.440 316 M N 0.594 120.183 119.600 -0.019 0.000 2.065 316 M HA -0.186 4.300 4.480 0.010 0.000 0.259 316 M C 2.187 178.464 176.300 -0.039 0.000 1.069 316 M CA 1.629 56.917 55.300 -0.019 0.000 1.110 316 M CB -0.300 32.297 32.600 -0.005 0.000 1.328 316 M HN 0.089 nan 8.290 nan 0.000 0.405 317 R N 0.356 120.824 120.500 -0.054 0.000 2.115 317 R HA -0.017 4.329 4.340 0.010 0.000 0.230 317 R C 2.052 178.293 176.300 -0.098 0.000 1.111 317 R CA 1.128 57.185 56.100 -0.072 0.000 0.976 317 R CB -0.718 29.534 30.300 -0.080 0.000 0.870 317 R HN 0.456 nan 8.270 nan 0.000 0.445 318 L N 0.592 121.742 121.223 -0.122 0.000 2.072 318 L HA -0.099 4.247 4.340 0.010 0.000 0.205 318 L C 2.328 179.144 176.870 -0.090 0.000 1.079 318 L CA 1.276 56.033 54.840 -0.138 0.000 0.752 318 L CB -0.341 41.606 42.059 -0.185 0.000 0.906 318 L HN 0.092 nan 8.230 nan 0.000 0.436 319 K N 0.409 120.768 120.400 -0.068 0.000 2.148 319 K HA -0.079 4.246 4.320 0.010 0.000 0.204 319 K C 1.937 178.513 176.600 -0.041 0.000 1.050 319 K CA 1.176 57.435 56.287 -0.048 0.000 0.942 319 K CB -0.180 32.298 32.500 -0.036 0.000 0.724 319 K HN 0.240 nan 8.250 nan 0.000 0.446 320 A N 0.556 123.350 122.820 -0.043 0.000 2.239 320 A HA 0.002 4.328 4.320 0.010 0.000 0.209 320 A C 1.470 179.031 177.584 -0.038 0.000 1.171 320 A CA 0.837 52.853 52.037 -0.035 0.000 0.768 320 A CB -0.296 18.686 19.000 -0.031 0.000 0.790 320 A HN 0.190 nan 8.150 nan 0.000 0.478 321 L N -2.183 119.011 121.223 -0.048 0.000 2.858 321 L HA 0.327 4.673 4.340 0.010 0.000 0.251 321 L C 1.223 178.069 176.870 -0.040 0.000 1.149 321 L CA 0.415 55.226 54.840 -0.048 0.000 0.955 321 L CB 0.372 42.390 42.059 -0.068 0.000 1.289 321 L HN 0.449 nan 8.230 nan 0.000 0.542 322 G N 1.473 110.250 108.800 -0.037 0.000 2.255 322 G HA2 -0.271 3.695 3.960 0.010 0.000 0.239 322 G HA3 -0.271 3.695 3.960 0.010 0.000 0.239 322 G C -0.377 174.505 174.900 -0.029 0.000 1.083 322 G CA -0.009 45.074 45.100 -0.029 0.000 0.826 322 G HN 0.181 nan 8.290 nan 0.000 0.493 323 M N 0.743 120.321 119.600 -0.037 0.000 2.578 323 M HA 0.589 5.074 4.480 0.010 0.000 0.321 323 M C -1.814 174.470 176.300 -0.027 0.000 1.182 323 M CA -2.310 52.969 55.300 -0.036 0.000 0.965 323 M CB 1.928 34.493 32.600 -0.059 0.000 1.694 323 M HN -0.027 nan 8.290 nan 0.000 0.461 324 P HA 0.135 nan 4.420 nan 0.000 0.230 324 P C -1.032 176.264 177.300 -0.006 0.000 1.791 324 P CA 0.320 63.416 63.100 -0.007 0.000 1.020 324 P CB -0.793 30.910 31.700 0.004 0.000 1.977 325 I N 2.785 123.342 120.570 -0.022 0.000 2.321 325 I HA 0.312 4.488 4.170 0.010 0.000 0.291 325 I C -0.062 176.029 176.117 -0.043 0.000 0.998 325 I CA -1.668 59.617 61.300 -0.024 0.000 1.227 325 I CB 0.954 38.930 38.000 -0.039 0.000 1.368 325 I HN -0.025 nan 8.210 nan 0.000 0.466 326 I N 5.200 125.742 120.570 -0.046 0.000 2.342 326 I HA 0.419 4.594 4.170 0.010 0.000 0.291 326 I C -0.469 175.549 176.117 -0.166 0.000 1.010 326 I CA -0.425 60.804 61.300 -0.119 0.000 1.308 326 I CB 1.015 38.950 38.000 -0.108 0.000 1.400 326 I HN 0.446 nan 8.210 nan 0.000 0.488 327 D N 4.961 125.216 120.400 -0.241 0.000 2.441 327 D HA 0.256 4.901 4.640 0.010 0.000 0.231 327 D C -0.033 176.120 176.300 -0.244 0.000 1.073 327 D CA -0.382 53.519 54.000 -0.164 0.000 0.850 327 D CB 0.689 41.450 40.800 -0.066 0.000 1.062 327 D HN 0.630 nan 8.370 nan 0.000 0.524 328 H N 1.555 120.660 119.070 0.057 0.000 2.505 328 H HA 0.319 4.881 4.556 0.010 0.000 0.289 328 H C 1.434 176.883 175.328 0.201 0.000 1.052 328 H CA 0.337 56.447 56.048 0.102 0.000 1.156 328 H CB 0.900 30.702 29.762 0.066 0.000 1.507 328 H HN 0.637 nan 8.280 nan 0.000 0.548 329 G N 1.020 109.972 108.800 0.255 0.000 2.136 329 G HA2 -0.330 3.636 3.960 0.010 0.000 0.242 329 G HA3 -0.330 3.636 3.960 0.010 0.000 0.242 329 G C 0.531 175.701 174.900 0.450 0.000 0.989 329 G CA 0.489 45.787 45.100 0.331 0.000 0.682 329 G HN 0.583 nan 8.290 nan 0.000 0.522 330 S N -1.109 114.738 115.700 0.245 0.000 2.748 330 S HA 0.655 5.131 4.470 0.010 0.000 0.299 330 S C 1.393 176.091 174.600 0.163 0.000 1.119 330 S CA 0.244 58.557 58.200 0.188 0.000 0.997 330 S CB 0.899 63.897 63.200 -0.337 0.000 1.223 330 S HN 0.861 nan 8.310 nan 0.000 0.541 331 H N -0.442 118.731 119.070 0.172 0.000 2.547 331 H HA 0.330 4.891 4.556 0.009 0.000 0.272 331 H C 0.171 175.550 175.328 0.084 0.000 0.989 331 H CA -0.032 56.075 56.048 0.098 0.000 1.214 331 H CB -0.414 29.352 29.762 0.007 0.000 1.389 331 H HN 0.421 nan 8.280 nan 0.000 0.577 332 I N 2.093 122.422 120.570 -0.401 0.000 2.395 332 I HA 0.078 4.254 4.170 0.010 0.000 0.289 332 I C -0.316 175.791 176.117 -0.016 0.000 1.023 332 I CA -0.620 60.562 61.300 -0.196 0.000 1.350 332 I CB 2.023 39.845 38.000 -0.297 0.000 1.409 332 I HN -0.124 nan 8.210 nan 0.000 0.507 333 V N 8.211 128.179 119.914 0.089 0.000 2.289 333 V HA 0.305 4.431 4.120 0.010 0.000 0.272 333 V C -2.343 173.848 176.094 0.162 0.000 1.026 333 V CA -1.424 60.945 62.300 0.115 0.000 0.807 333 V CB 0.850 32.753 31.823 0.133 0.000 1.044 333 V HN 0.564 nan 8.190 nan 0.000 0.443 334 P HA 0.409 nan 4.420 nan 0.000 0.294 334 P C -0.789 176.566 177.300 0.093 0.000 1.294 334 P CA -0.455 62.700 63.100 0.093 0.000 0.827 334 P CB 2.196 33.924 31.700 0.047 0.000 0.992 335 V N 4.533 124.521 119.914 0.123 0.000 2.326 335 V HA 0.155 4.280 4.120 0.010 0.000 0.281 335 V C 0.343 176.480 176.094 0.070 0.000 1.015 335 V CA -0.811 61.547 62.300 0.097 0.000 0.823 335 V CB 1.772 33.686 31.823 0.151 0.000 1.009 335 V HN 0.271 nan 8.190 nan 0.000 0.436 336 V N 6.548 126.490 119.914 0.046 0.000 2.455 336 V HA 0.201 4.327 4.120 0.010 0.000 0.273 336 V C 0.989 177.109 176.094 0.043 0.000 1.045 336 V CA 0.072 62.395 62.300 0.038 0.000 0.976 336 V CB 1.155 32.992 31.823 0.025 0.000 0.993 336 V HN 0.671 nan 8.190 nan 0.000 0.475 337 I N 3.201 123.803 120.570 0.054 0.000 2.927 337 I HA 0.243 4.419 4.170 0.010 0.000 0.268 337 I C 2.028 178.169 176.117 0.041 0.000 1.153 337 I CA 1.356 62.699 61.300 0.071 0.000 1.459 337 I CB -1.028 37.049 38.000 0.129 0.000 1.149 337 I HN 0.893 nan 8.210 nan 0.000 0.443 338 G N 1.558 110.380 108.800 0.038 0.000 2.176 338 G HA2 -0.278 3.688 3.960 0.010 0.000 0.253 338 G HA3 -0.278 3.688 3.960 0.010 0.000 0.253 338 G C 0.049 174.964 174.900 0.025 0.000 0.979 338 G CA 0.542 45.655 45.100 0.022 0.000 0.641 338 G HN 0.487 nan 8.290 nan 0.000 0.530 339 D N -0.843 119.585 120.400 0.047 0.000 2.936 339 D HA 0.576 5.222 4.640 0.010 0.000 0.238 339 D C -0.767 175.585 176.300 0.086 0.000 1.248 339 D CA -1.435 52.600 54.000 0.057 0.000 0.903 339 D CB 1.977 42.807 40.800 0.050 0.000 1.544 339 D HN -0.070 nan 8.370 nan 0.000 0.543 340 P HA -0.164 nan 4.420 nan 0.000 0.215 340 P C 1.361 178.713 177.300 0.087 0.000 1.153 340 P CA 0.739 63.888 63.100 0.081 0.000 0.853 340 P CB 0.301 32.050 31.700 0.081 0.000 0.788 341 V N 0.105 120.075 119.914 0.093 0.000 2.323 341 V HA -0.217 3.908 4.120 0.010 0.000 0.244 341 V C 2.799 178.954 176.094 0.103 0.000 1.041 341 V CA 1.760 64.116 62.300 0.092 0.000 1.025 341 V CB -1.713 30.161 31.823 0.085 0.000 0.656 341 V HN 0.215 nan 8.190 nan 0.000 0.451 342 H N 0.750 119.839 119.070 0.032 0.000 2.387 342 H HA -0.144 4.418 4.556 0.009 0.000 0.299 342 H C 2.338 177.684 175.328 0.030 0.000 1.090 342 H CA 2.079 58.144 56.048 0.029 0.000 1.332 342 H CB 0.044 29.820 29.762 0.023 0.000 1.386 342 H HN 0.490 nan 8.280 nan 0.000 0.516 343 T N 0.569 115.195 114.554 0.120 0.000 2.708 343 T HA -0.146 4.210 4.350 0.010 0.000 0.266 343 T C 2.035 176.746 174.700 0.018 0.000 1.037 343 T CA 1.332 63.471 62.100 0.064 0.000 1.146 343 T CB -0.021 68.886 68.868 0.065 0.000 0.865 343 T HN 0.303 nan 8.240 nan 0.000 0.435 344 K N 1.092 121.510 120.400 0.028 0.000 2.057 344 K HA -0.025 4.301 4.320 0.010 0.000 0.207 344 K C 2.617 179.214 176.600 -0.006 0.000 1.049 344 K CA 1.138 57.439 56.287 0.024 0.000 0.931 344 K CB -0.362 32.167 32.500 0.049 0.000 0.714 344 K HN 0.307 nan 8.250 nan 0.000 0.440 345 A N 0.678 123.473 122.820 -0.041 0.000 1.883 345 A HA -0.145 4.181 4.320 0.010 0.000 0.217 345 A C 2.232 179.755 177.584 -0.101 0.000 1.186 345 A CA 1.837 53.822 52.037 -0.086 0.000 0.624 345 A CB -0.700 18.202 19.000 -0.164 0.000 0.822 345 A HN 0.172 nan 8.150 nan 0.000 0.444 346 V N -0.650 119.185 119.914 -0.131 0.000 2.358 346 V HA -0.194 3.932 4.120 0.010 0.000 0.246 346 V C 2.771 178.857 176.094 -0.013 0.000 1.047 346 V CA 2.249 64.504 62.300 -0.075 0.000 1.035 346 V CB -0.832 30.962 31.823 -0.048 0.000 0.658 346 V HN 0.644 nan 8.190 nan 0.000 0.452 347 S N -0.251 115.442 115.700 -0.012 0.000 2.368 347 S HA -0.236 4.240 4.470 0.010 0.000 0.225 347 S C 1.772 176.373 174.600 0.002 0.000 1.030 347 S CA 1.832 60.033 58.200 0.000 0.000 0.999 347 S CB -0.462 62.737 63.200 -0.001 0.000 0.844 347 S HN 0.649 nan 8.310 nan 0.000 0.459 348 D N 0.878 121.275 120.400 -0.005 0.000 2.104 348 D HA -0.121 4.525 4.640 0.010 0.000 0.194 348 D C 1.918 178.216 176.300 -0.003 0.000 0.994 348 D CA 1.209 55.205 54.000 -0.007 0.000 0.830 348 D CB -0.384 40.422 40.800 0.009 0.000 0.959 348 D HN 0.414 nan 8.370 nan 0.000 0.452 349 M N -0.190 119.411 119.600 0.002 0.000 2.175 349 M HA -0.080 4.406 4.480 0.010 0.000 0.264 349 M C 2.055 178.378 176.300 0.039 0.000 1.063 349 M CA 0.906 56.209 55.300 0.006 0.000 1.119 349 M CB 0.092 32.696 32.600 0.006 0.000 1.377 349 M HN -0.017 nan 8.290 nan 0.000 0.415 350 L N -0.577 120.696 121.223 0.083 0.000 2.056 350 L HA -0.227 4.119 4.340 0.010 0.000 0.207 350 L C 2.298 179.247 176.870 0.132 0.000 1.078 350 L CA 0.927 55.866 54.840 0.166 0.000 0.749 350 L CB -0.532 41.611 42.059 0.139 0.000 0.901 350 L HN 0.360 nan 8.230 nan 0.000 0.433 351 L N -0.891 120.350 121.223 0.031 0.000 1.943 351 L HA -0.265 4.081 4.340 0.010 0.000 0.215 351 L C 2.724 179.597 176.870 0.006 0.000 1.074 351 L CA 1.776 56.571 54.840 -0.076 0.000 0.759 351 L CB -0.279 41.587 42.059 -0.321 0.000 0.888 351 L HN 0.239 nan 8.230 nan 0.000 0.433 352 S N -0.527 115.191 115.700 0.031 0.000 2.368 352 S HA -0.178 4.298 4.470 0.010 0.000 0.225 352 S C 1.377 176.003 174.600 0.043 0.000 1.030 352 S CA 1.590 59.867 58.200 0.129 0.000 0.999 352 S CB -0.206 63.051 63.200 0.095 0.000 0.844 352 S HN 0.470 nan 8.310 nan 0.000 0.459 353 D N -0.940 119.409 120.400 -0.085 0.000 2.301 353 D HA 0.100 4.746 4.640 0.010 0.000 0.206 353 D C 0.628 176.678 176.300 -0.417 0.000 0.979 353 D CA 0.795 54.602 54.000 -0.320 0.000 0.874 353 D CB 0.064 40.501 40.800 -0.605 0.000 0.968 353 D HN 0.405 nan 8.370 nan 0.000 0.510 354 Y N -0.776 119.571 120.300 0.078 0.000 2.527 354 Y HA 0.349 4.904 4.550 0.010 0.000 0.247 354 Y C 1.441 177.414 175.900 0.122 0.000 1.138 354 Y CA -0.173 57.979 58.100 0.087 0.000 1.228 354 Y CB 0.744 39.240 38.460 0.060 0.000 1.252 354 Y HN -0.048 nan 8.280 nan 0.000 0.531 355 G N 1.236 110.183 108.800 0.245 0.000 2.273 355 G HA2 -0.234 3.731 3.960 0.010 0.000 0.280 355 G HA3 -0.234 3.731 3.960 0.010 0.000 0.280 355 G C -0.481 174.581 174.900 0.269 0.000 1.047 355 G CA 0.437 45.678 45.100 0.234 0.000 0.869 355 G HN 0.130 nan 8.290 nan 0.000 0.502 356 V N 0.894 120.966 119.914 0.264 0.000 2.334 356 V HA 0.464 4.590 4.120 0.010 0.000 0.281 356 V C -0.181 176.076 176.094 0.272 0.000 1.016 356 V CA -1.164 61.325 62.300 0.314 0.000 0.832 356 V CB 1.396 33.360 31.823 0.235 0.000 0.999 356 V HN 0.366 nan 8.190 nan 0.000 0.439 357 Y N 5.786 126.172 120.300 0.144 0.000 2.404 357 Y HA 0.658 5.213 4.550 0.009 0.000 0.344 357 Y C -0.432 175.479 175.900 0.019 0.000 0.970 357 Y CA -1.193 56.908 58.100 0.002 0.000 1.180 357 Y CB 1.561 39.978 38.460 -0.073 0.000 1.138 357 Y HN 0.373 nan 8.280 nan 0.000 0.510 358 V N 7.948 127.707 119.914 -0.258 0.000 2.498 358 V HA 0.307 4.433 4.120 0.010 0.000 0.283 358 V C -0.880 174.985 176.094 -0.381 0.000 1.015 358 V CA -0.589 61.400 62.300 -0.518 0.000 0.867 358 V CB 1.135 32.541 31.823 -0.694 0.000 1.025 358 V HN 0.812 nan 8.190 nan 0.000 0.441 359 Q N 8.727 128.243 119.800 -0.474 0.000 2.315 359 Q HA 0.275 4.621 4.340 0.010 0.000 0.289 359 Q C -2.362 173.579 176.000 -0.098 0.000 1.044 359 Q CA -0.606 55.121 55.803 -0.127 0.000 0.920 359 Q CB 1.022 29.702 28.738 -0.096 0.000 1.214 359 Q HN 0.571 nan 8.270 nan 0.000 0.392 360 P HA 0.155 nan 4.420 nan 0.000 0.282 360 P C -0.980 176.322 177.300 0.004 0.000 1.262 360 P CA 0.121 63.215 63.100 -0.011 0.000 0.773 360 P CB 0.570 32.284 31.700 0.022 0.000 0.879 361 I N 4.407 124.973 120.570 -0.006 0.000 2.339 361 I HA 0.288 4.464 4.170 0.010 0.000 0.290 361 I C 0.710 176.844 176.117 0.027 0.000 0.994 361 I CA -0.153 61.149 61.300 0.003 0.000 1.191 361 I CB 0.916 38.905 38.000 -0.018 0.000 1.343 361 I HN 0.405 nan 8.210 nan 0.000 0.458 362 N N 5.724 124.448 118.700 0.040 0.000 3.091 362 N HA 0.411 5.157 4.740 0.010 0.000 0.329 362 N C -0.756 174.805 175.510 0.085 0.000 1.430 362 N CA -0.871 52.225 53.050 0.077 0.000 0.755 362 N CB 0.277 38.821 38.487 0.095 0.000 1.626 362 N HN 0.250 nan 8.380 nan 0.000 0.614 363 F N 1.098 121.051 119.950 0.005 0.000 2.529 363 F HA 0.317 4.849 4.527 0.009 0.000 0.365 363 F C -1.479 174.321 175.800 0.000 0.000 1.102 363 F CA -1.462 56.538 58.000 -0.000 0.000 1.271 363 F CB 0.778 39.778 39.000 -0.001 0.000 1.120 363 F HN 0.443 nan 8.300 nan 0.000 0.579 364 P HA 0.056 nan 4.420 nan 0.000 0.257 364 P C 0.747 177.697 177.300 -0.583 0.000 1.325 364 P CA 0.470 62.738 63.100 -1.387 0.000 0.850 364 P CB 0.045 31.031 31.700 -1.191 0.000 1.324 365 T N -0.610 113.777 114.554 -0.277 0.000 2.904 365 T HA 0.030 4.386 4.350 0.010 0.000 0.267 365 T C 1.099 175.745 174.700 -0.091 0.000 1.059 365 T CA 1.039 63.057 62.100 -0.137 0.000 1.137 365 T CB -0.232 68.602 68.868 -0.056 0.000 0.879 365 T HN 0.098 nan 8.240 nan 0.000 0.467 366 V N -2.094 117.788 119.914 -0.053 0.000 3.040 366 V HA 0.658 4.783 4.120 0.010 0.000 0.312 366 V C -3.263 172.889 176.094 0.096 0.000 1.115 366 V CA -3.387 58.915 62.300 0.003 0.000 0.998 366 V CB 1.822 33.652 31.823 0.012 0.000 1.042 366 V HN -0.211 nan 8.190 nan 0.000 0.433 367 P HA 0.244 nan 4.420 nan 0.000 0.267 367 P C -0.429 176.969 177.300 0.162 0.000 1.200 367 P CA 0.003 63.211 63.100 0.178 0.000 0.772 367 P CB 0.261 32.007 31.700 0.076 0.000 0.855 368 R N 1.790 122.381 120.500 0.152 0.000 2.640 368 R HA 0.281 4.627 4.340 0.010 0.000 0.270 368 R C 1.480 177.796 176.300 0.027 0.000 1.024 368 R CA 1.138 57.269 56.100 0.052 0.000 1.085 368 R CB -0.604 29.644 30.300 -0.086 0.000 0.963 368 R HN 0.875 nan 8.270 nan 0.000 0.426 369 G N 0.745 109.561 108.800 0.025 0.000 2.176 369 G HA2 -0.318 3.648 3.960 0.010 0.000 0.253 369 G HA3 -0.318 3.648 3.960 0.010 0.000 0.253 369 G C 0.581 175.494 174.900 0.021 0.000 0.979 369 G CA 0.596 45.705 45.100 0.014 0.000 0.641 369 G HN 0.710 nan 8.290 nan 0.000 0.530 370 T N -1.370 113.205 114.554 0.034 0.000 3.296 370 T HA 0.549 4.905 4.350 0.010 0.000 0.285 370 T C 0.224 174.946 174.700 0.037 0.000 1.014 370 T CA 0.407 62.524 62.100 0.029 0.000 0.920 370 T CB 0.691 69.571 68.868 0.021 0.000 1.143 370 T HN 0.263 nan 8.240 nan 0.000 0.522 371 E N 2.676 122.904 120.200 0.047 0.000 2.413 371 E HA 0.416 4.772 4.350 0.010 0.000 0.263 371 E C 0.560 177.185 176.600 0.041 0.000 1.015 371 E CA 0.151 56.581 56.400 0.050 0.000 0.916 371 E CB 0.489 30.226 29.700 0.062 0.000 0.947 371 E HN 0.724 nan 8.360 nan 0.000 0.440 372 R N 1.544 122.061 120.500 0.029 0.000 2.752 372 R HA 0.524 4.869 4.340 0.010 0.000 0.271 372 R C -1.243 175.052 176.300 -0.008 0.000 1.026 372 R CA -0.948 55.165 56.100 0.023 0.000 0.901 372 R CB 0.701 31.014 30.300 0.022 0.000 1.243 372 R HN 0.298 nan 8.270 nan 0.000 0.463 373 L N 0.951 122.168 121.223 -0.011 0.000 2.325 373 L HA 0.591 4.936 4.340 0.010 0.000 0.279 373 L C 0.134 176.935 176.870 -0.114 0.000 1.054 373 L CA -0.837 53.933 54.840 -0.117 0.000 0.804 373 L CB 1.363 43.357 42.059 -0.107 0.000 1.200 373 L HN 0.584 nan 8.230 nan 0.000 0.436 374 R N 2.722 123.070 120.500 -0.253 0.000 2.472 374 R HA 0.402 4.748 4.340 0.010 0.000 0.294 374 R C -1.513 174.685 176.300 -0.171 0.000 1.243 374 R CA -0.501 55.529 56.100 -0.117 0.000 1.023 374 R CB 0.688 30.948 30.300 -0.066 0.000 1.157 374 R HN 0.352 nan 8.270 nan 0.000 0.530 375 F N 1.650 121.622 119.950 0.037 0.000 2.399 375 F HA 0.231 4.764 4.527 0.010 0.000 0.342 375 F C 1.054 176.964 175.800 0.183 0.000 1.106 375 F CA 0.030 58.095 58.000 0.109 0.000 1.196 375 F CB 1.981 41.002 39.000 0.036 0.000 1.163 375 F HN 0.350 nan 8.300 nan 0.000 0.547 376 T N 1.317 116.125 114.554 0.424 0.000 3.317 376 T HA 0.317 4.673 4.350 0.010 0.000 0.361 376 T C -2.894 172.043 174.700 0.394 0.000 1.499 376 T CA -2.114 60.242 62.100 0.426 0.000 1.529 376 T CB 0.220 69.365 68.868 0.462 0.000 0.997 376 T HN 0.154 nan 8.240 nan 0.000 0.624 377 P HA 0.240 nan 4.420 nan 0.000 0.267 377 P C 0.049 177.615 177.300 0.444 0.000 1.205 377 P CA 0.188 63.494 63.100 0.343 0.000 0.765 377 P CB 1.019 32.962 31.700 0.404 0.000 0.828 378 S N 2.779 118.856 115.700 0.628 0.000 2.726 378 S HA 0.580 5.055 4.470 0.010 0.000 0.308 378 S C -2.027 172.744 174.600 0.285 0.000 1.115 378 S CA -1.790 56.615 58.200 0.342 0.000 0.965 378 S CB 1.236 64.560 63.200 0.207 0.000 1.145 378 S HN 0.069 nan 8.310 nan 0.000 0.532 379 P HA -0.101 nan 4.420 nan 0.000 0.217 379 P C 1.481 178.865 177.300 0.140 0.000 1.148 379 P CA 1.463 64.559 63.100 -0.007 0.000 0.834 379 P CB -0.290 31.409 31.700 -0.001 0.000 0.783 380 V N -4.801 115.154 119.914 0.068 0.000 3.623 380 V HA 0.050 4.176 4.120 0.010 0.000 0.271 380 V C 0.568 176.603 176.094 -0.098 0.000 1.248 380 V CA 0.502 62.795 62.300 -0.012 0.000 1.156 380 V CB -1.917 29.875 31.823 -0.053 0.000 0.870 380 V HN 0.102 nan 8.190 nan 0.000 0.453 381 H N 3.046 122.168 119.070 0.086 0.000 2.923 381 H HA 0.361 4.923 4.556 0.009 0.000 0.251 381 H C 0.141 175.425 175.328 -0.073 0.000 1.741 381 H CA -0.295 55.725 56.048 -0.047 0.000 1.387 381 H CB -0.295 29.351 29.762 -0.194 0.000 1.740 381 H HN 0.708 nan 8.280 nan 0.000 0.544 382 D N 1.101 121.540 120.400 0.065 0.000 2.346 382 D HA -0.119 4.527 4.640 0.010 0.000 0.236 382 D C 1.239 177.489 176.300 -0.084 0.000 1.259 382 D CA -0.480 53.520 54.000 0.001 0.000 0.898 382 D CB 0.985 41.827 40.800 0.069 0.000 1.178 382 D HN 0.142 nan 8.370 nan 0.000 0.457 383 L N -0.458 120.716 121.223 -0.082 0.000 2.261 383 L HA -0.146 4.200 4.340 0.010 0.000 0.216 383 L C 2.182 179.056 176.870 0.006 0.000 1.114 383 L CA 1.508 56.315 54.840 -0.055 0.000 0.777 383 L CB -1.518 40.533 42.059 -0.012 0.000 0.910 383 L HN 0.609 nan 8.230 nan 0.000 0.440 384 K N 0.382 120.802 120.400 0.032 0.000 2.009 384 K HA -0.184 4.142 4.320 0.010 0.000 0.210 384 K C 2.247 178.904 176.600 0.096 0.000 1.049 384 K CA 1.423 57.742 56.287 0.054 0.000 0.929 384 K CB 0.045 32.580 32.500 0.059 0.000 0.714 384 K HN 0.374 nan 8.250 nan 0.000 0.440 385 Q N -0.062 119.829 119.800 0.151 0.000 2.083 385 Q HA -0.110 4.236 4.340 0.010 0.000 0.198 385 Q C 2.284 178.506 176.000 0.370 0.000 0.969 385 Q CA 1.438 57.413 55.803 0.287 0.000 0.838 385 Q CB -0.163 28.786 28.738 0.352 0.000 0.900 385 Q HN 0.363 nan 8.270 nan 0.000 0.436 386 I N 1.616 122.365 120.570 0.299 0.000 2.151 386 I HA -0.312 3.863 4.170 0.010 0.000 0.243 386 I C 2.232 178.353 176.117 0.008 0.000 1.080 386 I CA 1.616 63.006 61.300 0.150 0.000 1.339 386 I CB -0.335 37.703 38.000 0.064 0.000 1.039 386 I HN 0.185 nan 8.210 nan 0.000 0.409 387 D N 0.802 121.216 120.400 0.024 0.000 2.117 387 D HA -0.142 4.503 4.640 0.010 0.000 0.197 387 D C 2.189 178.493 176.300 0.005 0.000 0.987 387 D CA 1.640 55.638 54.000 -0.003 0.000 0.829 387 D CB -0.366 40.433 40.800 -0.002 0.000 0.961 387 D HN 0.286 nan 8.370 nan 0.000 0.460 388 G N 0.664 109.493 108.800 0.048 0.000 2.514 388 G HA2 -0.278 3.688 3.960 0.010 0.000 0.217 388 G HA3 -0.278 3.688 3.960 0.010 0.000 0.217 388 G C 1.575 176.470 174.900 -0.008 0.000 1.198 388 G CA 1.141 46.281 45.100 0.066 0.000 0.780 388 G HN 0.387 nan 8.290 nan 0.000 0.565 389 L N 1.386 122.565 121.223 -0.074 0.000 2.013 389 L HA -0.140 4.206 4.340 0.010 0.000 0.212 389 L C 3.057 179.725 176.870 -0.336 0.000 1.073 389 L CA 2.668 57.315 54.840 -0.323 0.000 0.753 389 L CB -0.766 40.833 42.059 -0.767 0.000 0.890 389 L HN 0.282 nan 8.230 nan 0.000 0.432 390 V N -2.561 117.196 119.914 -0.263 0.000 2.427 390 V HA -0.287 3.839 4.120 0.010 0.000 0.248 390 V C 2.584 178.580 176.094 -0.162 0.000 1.051 390 V CA 2.055 64.217 62.300 -0.231 0.000 1.048 390 V CB -1.319 30.399 31.823 -0.175 0.000 0.666 390 V HN 0.756 nan 8.190 nan 0.000 0.456 391 H N 1.036 119.985 119.070 -0.202 0.000 2.353 391 H HA -0.073 4.488 4.556 0.010 0.000 0.300 391 H C 2.263 177.417 175.328 -0.290 0.000 1.090 391 H CA 1.894 57.829 56.048 -0.188 0.000 1.327 391 H CB 0.047 29.726 29.762 -0.138 0.000 1.383 391 H HN 0.545 nan 8.280 nan 0.000 0.508 392 A N 1.652 124.170 122.820 -0.502 0.000 1.877 392 A HA -0.164 4.162 4.320 0.010 0.000 0.216 392 A C 2.602 179.847 177.584 -0.566 0.000 1.186 392 A CA 1.560 53.066 52.037 -0.885 0.000 0.620 392 A CB -0.511 18.004 19.000 -0.808 0.000 0.822 392 A HN 0.352 nan 8.150 nan 0.000 0.443 393 M N -0.454 118.932 119.600 -0.356 0.000 2.065 393 M HA -0.167 4.319 4.480 0.010 0.000 0.259 393 M C 1.941 178.129 176.300 -0.186 0.000 1.071 393 M CA 2.000 57.165 55.300 -0.226 0.000 1.109 393 M CB -1.517 30.939 32.600 -0.240 0.000 1.313 393 M HN 0.460 nan 8.290 nan 0.000 0.408 394 D N 0.880 121.159 120.400 -0.202 0.000 2.160 394 D HA -0.182 4.464 4.640 0.010 0.000 0.189 394 D C 2.024 178.244 176.300 -0.133 0.000 1.003 394 D CA 1.508 55.419 54.000 -0.148 0.000 0.846 394 D CB -0.365 40.355 40.800 -0.135 0.000 0.949 394 D HN 0.362 nan 8.370 nan 0.000 0.446 395 L N -0.540 120.557 121.223 -0.210 0.000 2.551 395 L HA -0.076 4.270 4.340 0.010 0.000 0.230 395 L C 1.250 178.106 176.870 -0.023 0.000 1.163 395 L CA -0.095 54.671 54.840 -0.124 0.000 0.826 395 L CB -0.272 41.682 42.059 -0.174 0.000 0.943 395 L HN 0.096 nan 8.230 nan 0.000 0.452 396 L N 0.000 121.204 121.223 -0.031 0.000 2.949 396 L HA 0.000 4.346 4.340 0.010 0.000 0.249 396 L CA 0.000 54.855 54.840 0.025 0.000 0.813 396 L CB 0.000 42.093 42.059 0.056 0.000 0.961 396 L HN 0.000 nan 8.230 nan 0.000 0.502