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 3gnd_1_B DATA FIRST_RESID 10 DATA SEQUENCE GKDFRTDQPQ KNIPFTLKGC GALDWGMQSR LSRIFNPKTG KTVMLAFDHG DATA SEQUENCE YFQGPTTGLE RIDINIAPLF EHADVLMCTR GILRSVVPPA TNRPVVLRAS DATA SEQUENCE GANSILAELS NEAVALSMDD AVRLNSCAVA AQVYIGSEYE HQSIKNIIQL DATA SEQUENCE VDAGMKVGMP TMAVTGVXXX XVRDQRYFSL ATRIAAEMGA QIIKTYYVEK DATA SEQUENCE GFERIVAGCP VPIVIAGGKK LPEREALEMC WQAIDQGASG VDMGRNIFQS DATA SEQUENCE DHPVAMMKAV QAVVHHNETA DRAYELYLSE 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.899 174.900 -0.002 0.000 0.946 10 G CA 0.000 45.108 45.100 0.014 0.000 0.502 11 K N 0.451 120.860 120.400 0.016 0.000 2.318 11 K HA 0.548 4.868 4.320 0.000 0.000 0.249 11 K C -1.760 174.817 176.600 -0.038 0.000 0.942 11 K CA -0.965 55.288 56.287 -0.056 0.000 0.808 11 K CB 2.512 34.976 32.500 -0.060 0.000 1.189 11 K HN 0.047 nan 8.250 nan 0.000 0.428 12 D N 2.017 122.322 120.400 -0.158 0.000 2.454 12 D HA 0.223 4.863 4.640 0.000 0.000 0.247 12 D C -0.538 175.673 176.300 -0.148 0.000 1.129 12 D CA -0.500 53.459 54.000 -0.068 0.000 0.877 12 D CB 0.330 41.104 40.800 -0.044 0.000 1.082 12 D HN 0.351 nan 8.370 nan 0.000 0.537 13 F N 1.815 121.766 119.950 0.002 0.000 2.797 13 F HA 0.232 4.758 4.527 -0.000 0.000 0.302 13 F C 1.461 177.263 175.800 0.003 0.000 1.130 13 F CA -0.289 57.712 58.000 0.002 0.000 1.387 13 F CB -0.088 38.913 39.000 0.002 0.000 1.107 13 F HN 0.301 nan 8.300 nan 0.000 0.577 14 R N 1.253 121.834 120.500 0.136 0.000 2.955 14 R HA -0.233 4.107 4.340 0.000 0.000 0.239 14 R C 1.035 177.392 176.300 0.095 0.000 0.848 14 R CA 0.720 56.872 56.100 0.087 0.000 0.586 14 R CB -1.291 29.038 30.300 0.048 0.000 1.098 14 R HN 0.433 nan 8.270 nan 0.000 0.499 15 T N -2.868 111.747 114.554 0.103 0.000 3.160 15 T HA -0.071 4.279 4.350 0.000 0.000 0.257 15 T C 0.938 175.664 174.700 0.044 0.000 1.147 15 T CA 0.832 62.974 62.100 0.071 0.000 1.064 15 T CB 0.000 68.897 68.868 0.048 0.000 0.949 15 T HN 0.579 nan 8.240 nan 0.000 0.526 16 D N 0.090 120.515 120.400 0.041 0.000 2.340 16 D HA 0.048 4.688 4.640 0.000 0.000 0.220 16 D C 0.860 177.176 176.300 0.027 0.000 1.039 16 D CA 0.087 54.105 54.000 0.029 0.000 0.866 16 D CB -0.103 40.712 40.800 0.026 0.000 0.913 16 D HN 0.544 nan 8.370 nan 0.000 0.523 17 Q N 0.889 120.709 119.800 0.033 0.000 2.490 17 Q HA 0.332 4.672 4.340 0.000 0.000 0.255 17 Q C -2.677 173.343 176.000 0.033 0.000 0.997 17 Q CA -1.936 53.885 55.803 0.030 0.000 0.709 17 Q CB 1.466 30.221 28.738 0.029 0.000 1.255 17 Q HN -0.060 nan 8.270 nan 0.000 0.486 18 P HA -0.052 nan 4.420 nan 0.000 0.269 18 P C -1.031 176.287 177.300 0.030 0.000 1.209 18 P CA -0.164 62.953 63.100 0.028 0.000 0.776 18 P CB 0.551 32.264 31.700 0.022 0.000 0.876 19 Q N 2.109 121.928 119.800 0.032 0.000 2.332 19 Q HA 0.160 4.500 4.340 0.000 0.000 0.263 19 Q C -0.740 175.278 176.000 0.031 0.000 0.979 19 Q CA 0.134 55.958 55.803 0.034 0.000 0.885 19 Q CB 0.433 29.193 28.738 0.036 0.000 1.218 19 Q HN 0.299 nan 8.270 nan 0.000 0.405 20 K N 2.959 123.378 120.400 0.032 0.000 2.371 20 K HA 0.371 4.691 4.320 0.000 0.000 0.251 20 K C -1.127 175.496 176.600 0.038 0.000 0.934 20 K CA -0.980 55.326 56.287 0.032 0.000 0.798 20 K CB 1.390 33.907 32.500 0.028 0.000 1.204 20 K HN 0.609 nan 8.250 nan 0.000 0.427 21 N N 2.159 120.883 118.700 0.040 0.000 2.497 21 N HA 0.158 4.898 4.740 0.000 0.000 0.268 21 N C -0.352 175.191 175.510 0.054 0.000 1.171 21 N CA 0.050 53.130 53.050 0.050 0.000 0.948 21 N CB 0.468 38.984 38.487 0.048 0.000 1.069 21 N HN 0.408 nan 8.380 nan 0.000 0.460 22 I N 3.572 124.182 120.570 0.067 0.000 2.396 22 I HA 0.157 4.327 4.170 0.000 0.000 0.289 22 I C -1.564 174.605 176.117 0.087 0.000 1.056 22 I CA -1.588 59.754 61.300 0.069 0.000 1.365 22 I CB 0.407 38.453 38.000 0.075 0.000 1.407 22 I HN 0.252 nan 8.210 nan 0.000 0.509 23 P HA 0.061 nan 4.420 nan 0.000 0.268 23 P C -0.854 176.518 177.300 0.120 0.000 1.205 23 P CA -0.151 62.998 63.100 0.081 0.000 0.771 23 P CB 0.355 32.078 31.700 0.038 0.000 0.858 24 F N 2.264 122.200 119.950 -0.025 0.000 2.361 24 F HA 0.247 4.774 4.527 0.000 0.000 0.364 24 F C 1.361 177.134 175.800 -0.047 0.000 1.120 24 F CA -0.220 57.755 58.000 -0.042 0.000 1.102 24 F CB 0.877 39.843 39.000 -0.056 0.000 1.183 24 F HN 0.334 nan 8.300 nan 0.000 0.476 25 T N 2.966 117.278 114.554 -0.404 0.000 3.044 25 T HA 0.107 4.457 4.350 0.000 0.000 0.250 25 T C 0.686 175.189 174.700 -0.328 0.000 1.081 25 T CA -0.186 61.752 62.100 -0.271 0.000 1.040 25 T CB -0.272 68.478 68.868 -0.197 0.000 0.962 25 T HN 0.376 nan 8.240 nan 0.000 0.506 26 L N 3.010 123.890 121.223 -0.571 0.000 2.640 26 L HA 0.149 4.489 4.340 0.000 0.000 0.280 26 L C 0.584 177.317 176.870 -0.228 0.000 1.229 26 L CA 0.069 54.659 54.840 -0.416 0.000 0.919 26 L CB -0.167 41.611 42.059 -0.468 0.000 1.168 26 L HN 0.235 nan 8.230 nan 0.000 0.496 27 K N 5.107 125.369 120.400 -0.230 0.000 2.441 27 K HA 0.058 4.378 4.320 0.000 0.000 0.273 27 K C 1.101 177.630 176.600 -0.118 0.000 1.090 27 K CA 0.959 57.148 56.287 -0.163 0.000 1.158 27 K CB -0.314 32.077 32.500 -0.182 0.000 0.847 27 K HN 1.024 nan 8.250 nan 0.000 0.483 28 G N 3.175 111.934 108.800 -0.068 0.000 2.168 28 G HA2 -0.288 3.672 3.960 0.000 0.000 0.257 28 G HA3 -0.288 3.672 3.960 0.000 0.000 0.257 28 G C 0.291 175.186 174.900 -0.008 0.000 0.997 28 G CA 0.278 45.354 45.100 -0.040 0.000 0.708 28 G HN 0.689 nan 8.290 nan 0.000 0.520 29 C N 0.288 119.611 119.300 0.039 0.000 2.849 29 C HA 0.608 5.068 4.460 0.000 0.000 0.271 29 C C 2.085 177.195 174.990 0.199 0.000 1.519 29 C CA -0.046 59.041 59.018 0.115 0.000 1.783 29 C CB -0.138 27.726 27.740 0.206 0.000 2.869 29 C HN 0.756 nan 8.230 nan 0.000 0.527 30 G N 0.234 109.116 108.800 0.138 0.000 3.042 30 G HA2 0.382 4.342 3.960 0.000 0.000 0.212 30 G HA3 0.382 4.342 3.960 0.000 0.000 0.212 30 G C 0.812 175.743 174.900 0.052 0.000 1.166 30 G CA 0.866 46.055 45.100 0.150 0.000 0.767 30 G HN 0.620 nan 8.290 nan 0.000 0.546 31 A N 0.376 123.205 122.820 0.014 0.000 2.795 31 A HA 0.683 5.003 4.320 0.000 0.000 0.282 31 A C -0.111 177.455 177.584 -0.031 0.000 0.964 31 A CA -0.368 51.663 52.037 -0.009 0.000 1.045 31 A CB 0.072 19.071 19.000 -0.001 0.000 1.174 31 A HN 0.190 nan 8.150 nan 0.000 0.493 32 L N -0.544 120.636 121.223 -0.071 0.000 2.322 32 L HA 0.485 4.825 4.340 0.000 0.000 0.269 32 L C 0.044 176.851 176.870 -0.104 0.000 1.012 32 L CA -1.108 53.681 54.840 -0.084 0.000 0.815 32 L CB 1.395 43.394 42.059 -0.101 0.000 1.295 32 L HN 0.300 nan 8.230 nan 0.000 0.438 33 D N -0.275 120.091 120.400 -0.057 0.000 2.362 33 D HA -0.094 4.546 4.640 0.000 0.000 0.238 33 D C 0.520 176.810 176.300 -0.017 0.000 1.212 33 D CA 0.326 54.321 54.000 -0.009 0.000 0.902 33 D CB 0.825 41.640 40.800 0.025 0.000 1.180 33 D HN 0.421 nan 8.370 nan 0.000 0.445 34 W N 2.018 123.249 121.300 -0.114 0.000 2.335 34 W HA -0.103 4.557 4.660 0.000 0.000 0.311 34 W C 2.145 178.597 176.519 -0.112 0.000 1.213 34 W CA 1.922 59.191 57.345 -0.127 0.000 1.274 34 W CB -0.536 28.875 29.460 -0.082 0.000 1.148 34 W HN 0.559 nan 8.180 nan 0.000 0.498 35 G N 0.197 109.208 108.800 0.352 0.000 2.440 35 G HA2 -0.350 3.610 3.960 0.000 0.000 0.218 35 G HA3 -0.350 3.610 3.960 0.000 0.000 0.218 35 G C 1.464 176.360 174.900 -0.008 0.000 1.154 35 G CA 1.191 46.440 45.100 0.247 0.000 0.767 35 G HN 0.379 nan 8.290 nan 0.000 0.552 36 M N -0.099 119.474 119.600 -0.045 0.000 2.132 36 M HA -0.038 4.442 4.480 0.000 0.000 0.263 36 M C 2.749 178.955 176.300 -0.158 0.000 1.065 36 M CA 1.362 56.616 55.300 -0.076 0.000 1.122 36 M CB -0.085 32.482 32.600 -0.056 0.000 1.365 36 M HN 0.250 nan 8.290 nan 0.000 0.411 37 Q N -1.071 118.533 119.800 -0.327 0.000 2.170 37 Q HA -0.180 4.160 4.340 0.000 0.000 0.203 37 Q C 2.154 177.902 176.000 -0.421 0.000 0.976 37 Q CA 1.776 57.252 55.803 -0.545 0.000 0.858 37 Q CB -0.222 27.837 28.738 -1.133 0.000 0.907 37 Q HN 0.558 nan 8.270 nan 0.000 0.433 38 S N 0.548 115.923 115.700 -0.542 0.000 2.355 38 S HA -0.131 4.339 4.470 0.000 0.000 0.222 38 S C 1.868 176.360 174.600 -0.179 0.000 1.031 38 S CA 0.931 58.829 58.200 -0.503 0.000 0.993 38 S CB 0.045 62.843 63.200 -0.670 0.000 0.859 38 S HN 0.282 nan 8.310 nan 0.000 0.453 39 R N 0.361 120.798 120.500 -0.105 0.000 2.081 39 R HA 0.026 4.366 4.340 0.000 0.000 0.235 39 R C 2.380 178.684 176.300 0.006 0.000 1.131 39 R CA 1.469 57.549 56.100 -0.032 0.000 0.960 39 R CB -0.584 29.707 30.300 -0.016 0.000 0.856 39 R HN 0.413 nan 8.270 nan 0.000 0.436 40 L N 0.279 121.530 121.223 0.046 0.000 2.131 40 L HA -0.159 4.181 4.340 0.000 0.000 0.210 40 L C 2.162 179.165 176.870 0.222 0.000 1.092 40 L CA 1.121 56.071 54.840 0.182 0.000 0.759 40 L CB -0.239 41.968 42.059 0.247 0.000 0.903 40 L HN 0.134 nan 8.230 nan 0.000 0.435 41 S N -0.796 114.996 115.700 0.154 0.000 2.481 41 S HA -0.037 4.433 4.470 0.000 0.000 0.231 41 S C 1.928 176.563 174.600 0.058 0.000 0.996 41 S CA 0.575 58.855 58.200 0.134 0.000 0.942 41 S CB -0.093 63.170 63.200 0.106 0.000 0.768 41 S HN 0.371 nan 8.310 nan 0.000 0.520 42 R N 0.499 121.010 120.500 0.019 0.000 2.115 42 R HA 0.135 4.475 4.340 0.000 0.000 0.226 42 R C 1.803 178.075 176.300 -0.048 0.000 1.100 42 R CA 0.927 57.020 56.100 -0.011 0.000 0.980 42 R CB -0.276 30.012 30.300 -0.020 0.000 0.875 42 R HN 0.416 nan 8.270 nan 0.000 0.445 43 I N -0.472 120.046 120.570 -0.087 0.000 2.296 43 I HA -0.083 4.087 4.170 0.000 0.000 0.242 43 I C 0.176 176.067 176.117 -0.377 0.000 1.087 43 I CA 0.673 61.801 61.300 -0.286 0.000 1.393 43 I CB 0.122 37.851 38.000 -0.451 0.000 1.093 43 I HN -0.103 nan 8.210 nan 0.000 0.421 44 F N 2.199 122.158 119.950 0.015 0.000 2.350 44 F HA 0.245 4.772 4.527 -0.000 0.000 0.365 44 F C 0.611 176.414 175.800 0.005 0.000 1.122 44 F CA -0.978 57.028 58.000 0.011 0.000 1.139 44 F CB -0.166 38.823 39.000 -0.019 0.000 1.220 44 F HN -0.021 nan 8.300 nan 0.000 0.499 45 N N 5.699 124.501 118.700 0.170 0.000 2.315 45 N HA -0.077 4.663 4.740 0.000 0.000 0.270 45 N C -1.740 173.810 175.510 0.066 0.000 1.329 45 N CA -0.851 52.254 53.050 0.092 0.000 0.860 45 N CB 0.967 39.498 38.487 0.074 0.000 1.095 45 N HN 0.230 nan 8.380 nan 0.000 0.487 46 P HA -0.141 nan 4.420 nan 0.000 0.218 46 P C 1.027 178.305 177.300 -0.036 0.000 1.148 46 P CA 1.303 64.385 63.100 -0.030 0.000 0.822 46 P CB 0.356 32.049 31.700 -0.012 0.000 0.784 47 K N -0.625 119.771 120.400 -0.006 0.000 1.973 47 K HA -0.063 4.257 4.320 0.000 0.000 0.210 47 K C 2.135 178.740 176.600 0.009 0.000 1.045 47 K CA 2.311 58.598 56.287 0.000 0.000 0.937 47 K CB -1.751 30.756 32.500 0.011 0.000 0.721 47 K HN 0.281 nan 8.250 nan 0.000 0.438 48 T N -2.454 112.127 114.554 0.046 0.000 3.067 48 T HA 0.130 4.480 4.350 0.000 0.000 0.257 48 T C 1.386 176.106 174.700 0.033 0.000 1.105 48 T CA 0.952 63.089 62.100 0.062 0.000 1.104 48 T CB -0.011 68.958 68.868 0.167 0.000 0.925 48 T HN 0.429 nan 8.240 nan 0.000 0.498 49 G N 1.263 110.085 108.800 0.038 0.000 2.153 49 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 49 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 49 G C -0.072 174.881 174.900 0.089 0.000 0.994 49 G CA 0.606 45.708 45.100 0.003 0.000 0.698 49 G HN 0.734 nan 8.290 nan 0.000 0.521 50 K N -1.324 119.183 120.400 0.177 0.000 2.349 50 K HA 0.832 5.152 4.320 0.000 0.000 0.243 50 K C -0.607 176.130 176.600 0.228 0.000 1.058 50 K CA -0.452 55.941 56.287 0.177 0.000 0.871 50 K CB 2.133 34.575 32.500 -0.098 0.000 1.337 50 K HN 0.126 nan 8.250 nan 0.000 0.469 51 T N -0.048 114.546 114.554 0.068 0.000 2.956 51 T HA 0.374 4.724 4.350 0.000 0.000 0.312 51 T C -1.815 172.855 174.700 -0.050 0.000 1.151 51 T CA -0.600 61.497 62.100 -0.006 0.000 1.024 51 T CB 1.329 70.028 68.868 -0.281 0.000 1.140 51 T HN 0.175 nan 8.240 nan 0.000 0.473 52 V N 5.729 125.669 119.914 0.044 0.000 2.313 52 V HA 0.490 4.610 4.120 0.000 0.000 0.278 52 V C 0.109 176.232 176.094 0.049 0.000 1.017 52 V CA -0.611 61.713 62.300 0.040 0.000 0.823 52 V CB 1.071 32.956 31.823 0.102 0.000 1.010 52 V HN 0.886 nan 8.190 nan 0.000 0.443 53 M N 5.605 125.220 119.600 0.026 0.000 2.129 53 M HA 0.504 4.984 4.480 0.000 0.000 0.348 53 M C -0.984 175.385 176.300 0.115 0.000 1.116 53 M CA -0.973 54.351 55.300 0.040 0.000 1.022 53 M CB 1.364 33.953 32.600 -0.019 0.000 1.599 53 M HN 0.569 nan 8.290 nan 0.000 0.449 54 L N 5.773 127.110 121.223 0.190 0.000 2.295 54 L HA 0.535 4.875 4.340 0.000 0.000 0.288 54 L C -0.611 176.512 176.870 0.423 0.000 1.079 54 L CA 0.191 55.221 54.840 0.316 0.000 0.830 54 L CB 0.522 42.812 42.059 0.384 0.000 1.200 54 L HN 0.724 nan 8.230 nan 0.000 0.438 55 A N 5.931 128.998 122.820 0.412 0.000 2.260 55 A HA 0.593 4.913 4.320 0.000 0.000 0.308 55 A C -0.422 177.570 177.584 0.680 0.000 1.254 55 A CA -0.483 51.772 52.037 0.362 0.000 0.874 55 A CB -0.259 18.869 19.000 0.213 0.000 1.153 55 A HN 0.791 nan 8.150 nan 0.000 0.527 56 F N 1.290 121.428 119.950 0.313 0.000 2.677 56 F HA 0.297 4.824 4.527 0.000 0.000 0.388 56 F C 0.358 176.319 175.800 0.268 0.000 1.400 56 F CA -0.849 57.359 58.000 0.347 0.000 1.162 56 F CB 0.507 39.604 39.000 0.161 0.000 1.135 56 F HN 0.427 nan 8.300 nan 0.000 0.516 57 D N -0.950 119.500 120.400 0.083 0.000 2.349 57 D HA -0.104 4.536 4.640 0.000 0.000 0.214 57 D C 1.401 177.856 176.300 0.259 0.000 1.063 57 D CA 0.275 54.325 54.000 0.084 0.000 0.847 57 D CB -0.789 40.016 40.800 0.008 0.000 0.933 57 D HN 0.523 nan 8.370 nan 0.000 0.513 58 H N 1.156 120.345 119.070 0.197 0.000 2.400 58 H HA -0.126 4.430 4.556 0.000 0.000 0.295 58 H C 2.133 177.360 175.328 -0.168 0.000 1.118 58 H CA 1.504 57.581 56.048 0.048 0.000 1.256 58 H CB -0.454 29.344 29.762 0.059 0.000 1.365 58 H HN 0.382 nan 8.280 nan 0.000 0.502 59 G N 1.266 110.122 108.800 0.093 0.000 2.501 59 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 59 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 59 G C 1.512 176.418 174.900 0.010 0.000 1.114 59 G CA 0.788 45.887 45.100 -0.001 0.000 0.757 59 G HN 0.683 nan 8.290 nan 0.000 0.559 60 Y N 0.695 121.037 120.300 0.070 0.000 2.384 60 Y HA 0.035 4.585 4.550 0.000 0.000 0.289 60 Y C 1.706 177.745 175.900 0.231 0.000 1.152 60 Y CA 1.090 59.274 58.100 0.140 0.000 1.258 60 Y CB -0.485 38.072 38.460 0.162 0.000 0.979 60 Y HN 0.313 nan 8.280 nan 0.000 0.549 61 F N -1.845 117.861 119.950 -0.407 0.000 2.915 61 F HA 0.436 4.963 4.527 -0.000 0.000 0.347 61 F C 1.035 176.740 175.800 -0.158 0.000 1.104 61 F CA -0.526 57.311 58.000 -0.271 0.000 1.126 61 F CB -0.125 38.627 39.000 -0.414 0.000 1.145 61 F HN -0.041 nan 8.300 nan 0.000 0.541 62 Q N 1.453 120.834 119.800 -0.699 0.000 2.246 62 Q HA 0.425 4.765 4.340 0.000 0.000 0.222 62 Q C 1.242 177.111 176.000 -0.220 0.000 0.851 62 Q CA 0.203 55.697 55.803 -0.515 0.000 0.945 62 Q CB 1.319 29.669 28.738 -0.647 0.000 1.122 62 Q HN 0.585 nan 8.270 nan 0.000 0.508 63 G N 2.340 111.055 108.800 -0.143 0.000 2.601 63 G HA2 -0.244 3.716 3.960 0.000 0.000 0.252 63 G HA3 -0.244 3.716 3.960 0.000 0.000 0.252 63 G C -2.514 172.348 174.900 -0.064 0.000 1.294 63 G CA -0.762 44.298 45.100 -0.066 0.000 0.912 63 G HN 0.116 nan 8.290 nan 0.000 0.574 64 P HA 0.338 nan 4.420 nan 0.000 0.256 64 P C 0.357 177.624 177.300 -0.055 0.000 1.688 64 P CA 0.510 63.584 63.100 -0.043 0.000 1.162 64 P CB 0.477 32.158 31.700 -0.031 0.000 1.870 65 T N 2.242 116.754 114.554 -0.070 0.000 2.898 65 T HA 0.111 4.461 4.350 0.000 0.000 0.301 65 T C 0.268 174.936 174.700 -0.053 0.000 1.049 65 T CA -0.026 62.035 62.100 -0.065 0.000 1.095 65 T CB -0.039 68.786 68.868 -0.072 0.000 0.976 65 T HN 0.155 nan 8.240 nan 0.000 0.539 66 T N 3.527 118.072 114.554 -0.014 0.000 2.871 66 T HA 0.397 4.747 4.350 0.000 0.000 0.296 66 T C 1.460 176.190 174.700 0.049 0.000 0.998 66 T CA 0.892 62.999 62.100 0.011 0.000 1.162 66 T CB -0.003 68.882 68.868 0.030 0.000 0.947 66 T HN 1.113 nan 8.240 nan 0.000 0.536 67 G N 2.703 111.509 108.800 0.009 0.000 2.258 67 G HA2 -0.218 3.742 3.960 0.000 0.000 0.233 67 G HA3 -0.218 3.742 3.960 0.000 0.000 0.233 67 G C 0.558 175.312 174.900 -0.244 0.000 1.006 67 G CA -0.006 45.104 45.100 0.017 0.000 0.620 67 G HN 0.660 nan 8.290 nan 0.000 0.511 68 L N 0.572 121.616 121.223 -0.297 0.000 2.910 68 L HA 0.370 4.710 4.340 0.000 0.000 0.252 68 L C 1.861 178.644 176.870 -0.146 0.000 1.195 68 L CA 0.027 54.677 54.840 -0.317 0.000 1.003 68 L CB 0.506 42.350 42.059 -0.359 0.000 1.328 68 L HN 0.120 nan 8.230 nan 0.000 0.540 69 E N 0.741 120.878 120.200 -0.105 0.000 2.051 69 E HA -0.060 4.290 4.350 0.000 0.000 0.192 69 E C 0.598 177.165 176.600 -0.055 0.000 0.991 69 E CA 1.054 57.417 56.400 -0.062 0.000 0.799 69 E CB 0.164 29.836 29.700 -0.047 0.000 0.748 69 E HN 0.123 nan 8.360 nan 0.000 0.449 70 R N 0.973 121.430 120.500 -0.071 0.000 2.587 70 R HA 0.211 4.551 4.340 0.000 0.000 0.283 70 R C 0.502 176.750 176.300 -0.087 0.000 1.472 70 R CA -0.180 55.884 56.100 -0.060 0.000 1.578 70 R CB 0.349 30.619 30.300 -0.051 0.000 1.130 70 R HN 0.134 nan 8.270 nan 0.000 0.602 71 I N 1.294 121.820 120.570 -0.073 0.000 2.248 71 I HA -0.321 3.849 4.170 0.000 0.000 0.248 71 I C 1.832 177.888 176.117 -0.101 0.000 1.107 71 I CA 1.703 62.944 61.300 -0.099 0.000 1.373 71 I CB -0.577 37.441 38.000 0.030 0.000 1.055 71 I HN 0.416 nan 8.210 nan 0.000 0.418 72 D N 0.509 120.888 120.400 -0.036 0.000 2.310 72 D HA -0.159 4.481 4.640 0.000 0.000 0.212 72 D C 1.983 178.242 176.300 -0.068 0.000 0.965 72 D CA 1.134 55.122 54.000 -0.019 0.000 0.879 72 D CB -0.167 40.639 40.800 0.009 0.000 0.921 72 D HN 0.409 nan 8.370 nan 0.000 0.510 73 I N -0.229 120.287 120.570 -0.091 0.000 3.136 73 I HA -0.034 4.136 4.170 0.000 0.000 0.262 73 I C 1.668 177.706 176.117 -0.131 0.000 1.132 73 I CA 0.025 61.269 61.300 -0.094 0.000 1.450 73 I CB 0.056 38.016 38.000 -0.065 0.000 1.315 73 I HN -0.195 nan 8.210 nan 0.000 0.460 74 N N 0.997 119.612 118.700 -0.141 0.000 2.250 74 N HA 0.000 4.740 4.740 0.000 0.000 0.181 74 N C 1.631 177.006 175.510 -0.225 0.000 1.017 74 N CA 1.229 54.190 53.050 -0.148 0.000 0.866 74 N CB 0.096 38.514 38.487 -0.117 0.000 0.985 74 N HN 0.201 nan 8.380 nan 0.000 0.429 75 I N 0.468 120.836 120.570 -0.337 0.000 3.035 75 I HA 0.162 4.332 4.170 0.000 0.000 0.271 75 I C 2.129 177.663 176.117 -0.971 0.000 1.190 75 I CA 0.141 61.115 61.300 -0.542 0.000 1.472 75 I CB -1.477 36.142 38.000 -0.634 0.000 1.116 75 I HN -0.066 nan 8.210 nan 0.000 0.443 76 A N 2.646 124.976 122.820 -0.817 0.000 1.884 76 A HA -0.161 4.159 4.320 0.000 0.000 0.219 76 A C -0.084 177.025 177.584 -0.791 0.000 1.197 76 A CA 2.096 53.554 52.037 -0.966 0.000 0.637 76 A CB -2.186 16.628 19.000 -0.310 0.000 0.827 76 A HN 0.295 nan 8.150 nan 0.000 0.450 77 P HA -0.017 nan 4.420 nan 0.000 0.234 77 P C 0.974 178.220 177.300 -0.090 0.000 1.167 77 P CA 0.654 63.647 63.100 -0.177 0.000 0.763 77 P CB -0.055 31.585 31.700 -0.100 0.000 0.835 78 L N -3.347 117.733 121.223 -0.239 0.000 2.416 78 L HA 0.046 4.386 4.340 0.000 0.000 0.216 78 L C 1.896 178.827 176.870 0.102 0.000 1.098 78 L CA 0.320 55.151 54.840 -0.015 0.000 0.840 78 L CB -0.711 41.305 42.059 -0.072 0.000 0.981 78 L HN -0.107 nan 8.230 nan 0.000 0.462 79 F N 1.755 121.723 119.950 0.029 0.000 2.063 79 F HA -0.302 4.225 4.527 0.000 0.000 0.298 79 F C 2.612 178.418 175.800 0.011 0.000 1.109 79 F CA 1.719 59.734 58.000 0.025 0.000 1.212 79 F CB -1.169 37.835 39.000 0.006 0.000 0.973 79 F HN 0.292 nan 8.300 nan 0.000 0.480 80 E N -0.752 119.521 120.200 0.121 0.000 2.209 80 E HA -0.234 4.116 4.350 0.000 0.000 0.196 80 E C 1.344 177.849 176.600 -0.158 0.000 0.993 80 E CA 1.809 58.163 56.400 -0.077 0.000 0.819 80 E CB -0.814 28.748 29.700 -0.229 0.000 0.745 80 E HN 0.537 nan 8.360 nan 0.000 0.477 81 H N 0.515 119.643 119.070 0.097 0.000 2.533 81 H HA 0.415 4.971 4.556 0.000 0.000 0.271 81 H C 0.275 175.664 175.328 0.102 0.000 1.000 81 H CA 0.515 56.614 56.048 0.085 0.000 1.149 81 H CB 0.264 30.069 29.762 0.072 0.000 1.375 81 H HN 0.228 nan 8.280 nan 0.000 0.582 82 A N 0.528 123.462 122.820 0.191 0.000 2.337 82 A HA 0.271 4.591 4.320 0.000 0.000 0.331 82 A C 0.381 178.033 177.584 0.113 0.000 1.137 82 A CA -0.686 51.454 52.037 0.172 0.000 0.807 82 A CB 1.310 20.438 19.000 0.214 0.000 1.250 82 A HN -0.023 nan 8.150 nan 0.000 0.468 83 D N -0.252 120.205 120.400 0.096 0.000 2.103 83 D HA 0.069 4.709 4.640 0.000 0.000 0.199 83 D C 0.588 176.899 176.300 0.019 0.000 0.978 83 D CA 2.058 56.087 54.000 0.049 0.000 0.829 83 D CB 0.205 41.039 40.800 0.057 0.000 0.981 83 D HN 0.408 nan 8.370 nan 0.000 0.464 84 V N 0.048 119.976 119.914 0.025 0.000 2.971 84 V HA 0.393 4.513 4.120 0.000 0.000 0.309 84 V C -1.696 174.430 176.094 0.053 0.000 1.130 84 V CA -0.915 61.385 62.300 -0.001 0.000 0.964 84 V CB 2.062 33.841 31.823 -0.073 0.000 1.029 84 V HN -0.079 nan 8.190 nan 0.000 0.427 85 L N 5.792 127.040 121.223 0.040 0.000 2.309 85 L HA 0.658 4.998 4.340 0.000 0.000 0.282 85 L C -0.237 176.601 176.870 -0.055 0.000 1.036 85 L CA -0.466 54.435 54.840 0.101 0.000 0.806 85 L CB 1.668 43.778 42.059 0.084 0.000 1.220 85 L HN 0.793 nan 8.230 nan 0.000 0.429 86 M N 5.022 124.539 119.600 -0.139 0.000 2.190 86 M HA 0.623 5.103 4.480 0.000 0.000 0.312 86 M C -0.777 175.165 176.300 -0.597 0.000 0.990 86 M CA -0.151 54.986 55.300 -0.271 0.000 0.927 86 M CB 1.287 33.799 32.600 -0.147 0.000 1.571 86 M HN 0.922 nan 8.290 nan 0.000 0.427 87 C N 0.270 119.268 119.300 -0.504 0.000 3.266 87 C HA 0.861 5.321 4.460 0.000 0.000 0.369 87 C C 0.278 175.118 174.990 -0.251 0.000 1.580 87 C CA -0.092 58.611 59.018 -0.525 0.000 1.165 87 C CB 1.183 28.384 27.740 -0.899 0.000 1.835 87 C HN 0.980 nan 8.230 nan 0.000 0.433 88 T N -1.115 113.349 114.554 -0.150 0.000 2.847 88 T HA 0.449 4.799 4.350 0.000 0.000 0.279 88 T C 1.076 175.738 174.700 -0.063 0.000 0.984 88 T CA 0.073 62.124 62.100 -0.082 0.000 0.988 88 T CB 0.732 69.595 68.868 -0.008 0.000 1.040 88 T HN 1.136 nan 8.240 nan 0.000 0.528 89 R N 0.045 120.517 120.500 -0.045 0.000 2.189 89 R HA 0.144 4.484 4.340 0.000 0.000 0.218 89 R C 2.216 178.513 176.300 -0.005 0.000 1.074 89 R CA 0.994 57.076 56.100 -0.030 0.000 0.991 89 R CB -1.078 29.204 30.300 -0.029 0.000 0.883 89 R HN 0.693 nan 8.270 nan 0.000 0.457 90 G N 2.142 110.947 108.800 0.009 0.000 2.453 90 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 90 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 90 G C 1.442 176.366 174.900 0.040 0.000 1.201 90 G CA 0.617 45.734 45.100 0.027 0.000 0.784 90 G HN 0.131 nan 8.290 nan 0.000 0.545 91 I N 0.506 121.108 120.570 0.053 0.000 2.252 91 I HA -0.056 4.114 4.170 0.000 0.000 0.245 91 I C 2.693 178.864 176.117 0.090 0.000 1.102 91 I CA 0.654 62.011 61.300 0.096 0.000 1.385 91 I CB -0.977 37.113 38.000 0.150 0.000 1.064 91 I HN 0.122 nan 8.210 nan 0.000 0.414 92 L N 1.086 122.333 121.223 0.040 0.000 1.990 92 L HA -0.222 4.118 4.340 0.000 0.000 0.213 92 L C 2.760 179.641 176.870 0.019 0.000 1.072 92 L CA 1.949 56.797 54.840 0.014 0.000 0.755 92 L CB -0.575 41.464 42.059 -0.032 0.000 0.889 92 L HN 0.114 nan 8.230 nan 0.000 0.432 93 R N -0.922 119.588 120.500 0.017 0.000 2.075 93 R HA -0.106 4.234 4.340 0.000 0.000 0.232 93 R C 2.401 178.719 176.300 0.029 0.000 1.126 93 R CA 1.536 57.646 56.100 0.016 0.000 0.963 93 R CB -0.440 29.867 30.300 0.011 0.000 0.858 93 R HN 0.662 nan 8.270 nan 0.000 0.435 94 S N 0.068 115.792 115.700 0.041 0.000 2.357 94 S HA -0.078 4.392 4.470 0.000 0.000 0.221 94 S C 1.931 176.565 174.600 0.058 0.000 1.031 94 S CA 1.222 59.449 58.200 0.045 0.000 0.982 94 S CB -0.088 63.140 63.200 0.047 0.000 0.853 94 S HN 0.264 nan 8.310 nan 0.000 0.458 95 V N -2.143 117.821 119.914 0.083 0.000 3.411 95 V HA 0.527 4.647 4.120 0.000 0.000 0.287 95 V C 0.058 176.244 176.094 0.153 0.000 1.543 95 V CA -0.517 61.848 62.300 0.108 0.000 1.028 95 V CB 0.251 32.141 31.823 0.113 0.000 0.840 95 V HN 0.246 nan 8.190 nan 0.000 0.435 96 V N 4.038 124.025 119.914 0.121 0.000 2.368 96 V HA 0.436 4.556 4.120 0.000 0.000 0.266 96 V C -2.288 173.822 176.094 0.027 0.000 1.045 96 V CA -1.417 60.920 62.300 0.061 0.000 0.899 96 V CB 0.820 32.601 31.823 -0.070 0.000 1.006 96 V HN 0.359 nan 8.190 nan 0.000 0.470 97 P HA 0.222 nan 4.420 nan 0.000 0.271 97 P C -2.101 175.201 177.300 0.002 0.000 1.220 97 P CA -1.468 61.658 63.100 0.043 0.000 0.768 97 P CB 0.413 32.158 31.700 0.074 0.000 0.848 98 P HA -0.193 nan 4.420 nan 0.000 0.218 98 P C 1.112 178.408 177.300 -0.007 0.000 1.148 98 P CA 1.490 64.582 63.100 -0.013 0.000 0.822 98 P CB -0.289 31.408 31.700 -0.004 0.000 0.784 99 A N -1.054 121.770 122.820 0.007 0.000 2.225 99 A HA -0.116 4.204 4.320 0.000 0.000 0.215 99 A C 1.975 179.568 177.584 0.016 0.000 1.164 99 A CA 1.556 53.600 52.037 0.012 0.000 0.710 99 A CB -1.713 17.298 19.000 0.019 0.000 0.780 99 A HN 0.162 nan 8.150 nan 0.000 0.473 100 T N 0.494 115.056 114.554 0.013 0.000 2.897 100 T HA -0.154 4.196 4.350 0.000 0.000 0.271 100 T C 1.069 175.770 174.700 0.001 0.000 1.084 100 T CA 1.157 63.268 62.100 0.019 0.000 1.123 100 T CB -0.465 68.378 68.868 -0.041 0.000 0.865 100 T HN 0.683 nan 8.240 nan 0.000 0.496 101 N N 1.025 119.718 118.700 -0.011 0.000 2.714 101 N HA -0.175 4.565 4.740 0.000 0.000 0.252 101 N C -0.536 174.967 175.510 -0.012 0.000 1.014 101 N CA 0.480 53.524 53.050 -0.009 0.000 0.735 101 N CB -0.662 37.825 38.487 -0.000 0.000 0.924 101 N HN 0.281 nan 8.380 nan 0.000 0.540 102 R N 0.229 120.712 120.500 -0.028 0.000 2.575 102 R HA 0.589 4.929 4.340 0.000 0.000 0.293 102 R C -2.455 173.822 176.300 -0.038 0.000 0.983 102 R CA -1.918 54.167 56.100 -0.025 0.000 0.887 102 R CB 1.094 31.383 30.300 -0.019 0.000 1.184 102 R HN -0.010 nan 8.270 nan 0.000 0.445 103 P HA 0.060 nan 4.420 nan 0.000 0.268 103 P C -0.876 176.392 177.300 -0.055 0.000 1.205 103 P CA -0.319 62.756 63.100 -0.042 0.000 0.771 103 P CB 0.627 32.299 31.700 -0.045 0.000 0.858 104 V N 0.579 120.455 119.914 -0.064 0.000 2.769 104 V HA 0.678 4.798 4.120 0.000 0.000 0.312 104 V C -0.604 175.438 176.094 -0.086 0.000 1.061 104 V CA -0.956 61.295 62.300 -0.081 0.000 0.931 104 V CB 2.273 34.041 31.823 -0.091 0.000 1.010 104 V HN 0.195 nan 8.190 nan 0.000 0.433 105 V N 4.882 124.733 119.914 -0.104 0.000 2.407 105 V HA 0.441 4.561 4.120 0.000 0.000 0.291 105 V C -0.086 175.934 176.094 -0.123 0.000 1.018 105 V CA -0.425 61.814 62.300 -0.102 0.000 0.842 105 V CB 1.427 33.189 31.823 -0.102 0.000 0.996 105 V HN 0.828 nan 8.190 nan 0.000 0.426 106 L N 4.517 125.674 121.223 -0.110 0.000 2.305 106 L HA 0.496 4.836 4.340 0.000 0.000 0.281 106 L C 0.672 177.458 176.870 -0.140 0.000 1.085 106 L CA -0.588 54.178 54.840 -0.123 0.000 0.813 106 L CB 0.964 42.965 42.059 -0.097 0.000 1.157 106 L HN 0.611 nan 8.230 nan 0.000 0.436 107 R N 3.635 124.032 120.500 -0.172 0.000 2.446 107 R HA 0.123 4.463 4.340 0.000 0.000 0.314 107 R C 0.108 176.282 176.300 -0.209 0.000 1.003 107 R CA 0.489 56.453 56.100 -0.227 0.000 1.018 107 R CB 0.541 30.663 30.300 -0.297 0.000 0.945 107 R HN 0.669 nan 8.270 nan 0.000 0.419 108 A N 3.444 126.148 122.820 -0.193 0.000 2.594 108 A HA 0.292 4.612 4.320 0.000 0.000 0.287 108 A C -0.466 177.029 177.584 -0.148 0.000 1.227 108 A CA 0.122 52.073 52.037 -0.144 0.000 0.952 108 A CB -0.158 18.783 19.000 -0.099 0.000 1.161 108 A HN 0.790 nan 8.150 nan 0.000 0.524 109 S N -2.056 113.505 115.700 -0.232 0.000 2.667 109 S HA 0.958 5.428 4.470 0.000 0.000 0.292 109 S C 0.032 174.501 174.600 -0.218 0.000 1.126 109 S CA -0.195 57.900 58.200 -0.175 0.000 0.881 109 S CB 1.838 64.966 63.200 -0.120 0.000 1.132 109 S HN 1.619 nan 8.310 nan 0.000 0.492 110 G N -0.560 108.233 108.800 -0.012 0.000 2.404 110 G HA2 0.592 4.552 3.960 0.000 0.000 0.253 110 G HA3 0.592 4.552 3.960 0.000 0.000 0.253 110 G C 0.063 175.037 174.900 0.122 0.000 1.253 110 G CA 0.428 45.633 45.100 0.174 0.000 0.917 110 G HN 2.171 nan 8.290 nan 0.000 0.480 111 A N -1.052 121.845 122.820 0.128 0.000 3.080 111 A HA -0.085 4.235 4.320 0.000 0.000 0.254 111 A C 0.497 178.101 177.584 0.035 0.000 1.277 111 A CA 2.111 54.184 52.037 0.060 0.000 1.065 111 A CB -2.494 16.514 19.000 0.013 0.000 1.160 111 A HN 2.503 nan 8.150 nan 0.000 0.886 112 N N -0.063 118.684 118.700 0.080 0.000 2.531 112 N HA 0.826 5.566 4.740 0.000 0.000 0.290 112 N C -0.371 175.207 175.510 0.113 0.000 1.257 112 N CA 0.155 53.222 53.050 0.028 0.000 0.863 112 N CB 1.619 40.069 38.487 -0.063 0.000 1.320 112 N HN 1.318 nan 8.380 nan 0.000 0.538 113 S N -1.926 113.839 115.700 0.108 0.000 2.615 113 S HA 0.340 4.810 4.470 0.000 0.000 0.269 113 S C 0.772 175.485 174.600 0.188 0.000 1.161 113 S CA -0.844 57.463 58.200 0.178 0.000 0.817 113 S CB 0.096 63.355 63.200 0.098 0.000 1.131 113 S HN 0.645 nan 8.310 nan 0.000 0.467 114 I N -0.721 119.959 120.570 0.182 0.000 3.334 114 I HA 0.210 4.380 4.170 0.000 0.000 0.282 114 I C 0.930 177.095 176.117 0.080 0.000 1.313 114 I CA 0.693 62.080 61.300 0.145 0.000 1.396 114 I CB -0.562 37.487 38.000 0.081 0.000 1.054 114 I HN 0.518 nan 8.210 nan 0.000 0.495 115 L N 1.041 122.301 121.223 0.062 0.000 2.592 115 L HA 0.448 4.788 4.340 0.000 0.000 0.227 115 L C 1.079 177.970 176.870 0.036 0.000 1.127 115 L CA 0.030 54.894 54.840 0.041 0.000 0.884 115 L CB -0.140 41.938 42.059 0.032 0.000 1.065 115 L HN 0.440 nan 8.230 nan 0.000 0.457 116 A N -0.423 122.420 122.820 0.038 0.000 2.566 116 A HA 0.478 4.798 4.320 0.000 0.000 0.291 116 A C -0.918 176.674 177.584 0.014 0.000 1.278 116 A CA -0.460 51.591 52.037 0.023 0.000 0.711 116 A CB 0.695 19.702 19.000 0.012 0.000 1.332 116 A HN 0.010 nan 8.150 nan 0.000 0.478 117 E N -0.087 120.118 120.200 0.010 0.000 2.415 117 E HA 0.165 4.515 4.350 0.000 0.000 0.260 117 E C 0.567 177.117 176.600 -0.083 0.000 1.016 117 E CA -0.061 56.343 56.400 0.007 0.000 0.924 117 E CB 0.502 30.270 29.700 0.114 0.000 0.961 117 E HN 0.604 nan 8.360 nan 0.000 0.459 118 L N 4.054 125.207 121.223 -0.117 0.000 2.083 118 L HA -0.119 4.221 4.340 0.000 0.000 0.209 118 L C 1.794 178.352 176.870 -0.519 0.000 1.083 118 L CA 2.274 56.975 54.840 -0.233 0.000 0.752 118 L CB -0.476 41.492 42.059 -0.151 0.000 0.899 118 L HN 0.674 nan 8.230 nan 0.000 0.433 119 S N -1.277 114.055 115.700 -0.614 0.000 2.603 119 S HA -0.004 4.466 4.470 0.000 0.000 0.220 119 S C 1.057 175.396 174.600 -0.435 0.000 0.967 119 S CA 0.028 57.593 58.200 -1.058 0.000 0.920 119 S CB -0.971 61.841 63.200 -0.647 0.000 0.773 119 S HN 0.507 nan 8.310 nan 0.000 0.529 120 N N 2.896 121.348 118.700 -0.414 0.000 3.124 120 N HA 0.182 4.922 4.740 0.000 0.000 0.284 120 N C -0.886 174.429 175.510 -0.325 0.000 1.209 120 N CA -0.024 52.630 53.050 -0.661 0.000 1.149 120 N CB -0.114 37.861 38.487 -0.853 0.000 1.434 120 N HN 0.540 nan 8.380 nan 0.000 0.529 121 E N 0.231 120.341 120.200 -0.150 0.000 2.202 121 E HA 0.668 5.018 4.350 0.000 0.000 0.272 121 E C -0.808 175.780 176.600 -0.020 0.000 0.951 121 E CA -0.972 55.417 56.400 -0.018 0.000 0.813 121 E CB 1.686 31.459 29.700 0.121 0.000 1.151 121 E HN 0.458 nan 8.360 nan 0.000 0.398 122 A N 1.773 124.586 122.820 -0.012 0.000 2.346 122 A HA 0.516 4.836 4.320 0.000 0.000 0.313 122 A C -0.485 177.092 177.584 -0.011 0.000 1.140 122 A CA -0.690 51.340 52.037 -0.010 0.000 0.826 122 A CB 1.042 20.033 19.000 -0.015 0.000 1.332 122 A HN 0.396 nan 8.150 nan 0.000 0.457 123 V N 0.947 120.851 119.914 -0.016 0.000 2.599 123 V HA 0.274 4.394 4.120 0.000 0.000 0.300 123 V C 1.295 177.371 176.094 -0.028 0.000 1.034 123 V CA 1.091 63.374 62.300 -0.028 0.000 1.115 123 V CB 0.795 32.602 31.823 -0.025 0.000 0.934 123 V HN 1.119 nan 8.190 nan 0.000 0.485 124 A N 5.683 128.476 122.820 -0.046 0.000 2.348 124 A HA 0.593 4.913 4.320 0.000 0.000 0.224 124 A C 0.176 177.739 177.584 -0.036 0.000 1.227 124 A CA 0.233 52.247 52.037 -0.038 0.000 0.885 124 A CB -0.022 18.944 19.000 -0.057 0.000 0.933 124 A HN 0.967 nan 8.150 nan 0.000 0.506 125 L N -3.140 118.059 121.223 -0.041 0.000 2.545 125 L HA 0.647 4.987 4.340 0.000 0.000 0.258 125 L C -0.346 176.506 176.870 -0.030 0.000 0.942 125 L CA -0.683 54.137 54.840 -0.033 0.000 0.855 125 L CB 0.925 42.961 42.059 -0.039 0.000 1.374 125 L HN 0.084 nan 8.230 nan 0.000 0.411 126 S N 1.787 117.474 115.700 -0.022 0.000 2.576 126 S HA 0.325 4.795 4.470 0.000 0.000 0.276 126 S C 1.082 175.669 174.600 -0.021 0.000 1.339 126 S CA -0.007 58.182 58.200 -0.019 0.000 1.039 126 S CB 0.856 64.049 63.200 -0.013 0.000 0.902 126 S HN 0.931 nan 8.310 nan 0.000 0.516 127 M N 1.664 121.253 119.600 -0.019 0.000 2.149 127 M HA -0.073 4.407 4.480 0.000 0.000 0.261 127 M C 1.482 177.773 176.300 -0.015 0.000 1.064 127 M CA 2.050 57.339 55.300 -0.019 0.000 1.102 127 M CB -1.358 31.232 32.600 -0.016 0.000 1.369 127 M HN 0.991 nan 8.290 nan 0.000 0.408 128 D N -0.160 120.232 120.400 -0.012 0.000 2.230 128 D HA -0.279 4.361 4.640 0.000 0.000 0.189 128 D C 1.613 177.906 176.300 -0.011 0.000 1.006 128 D CA 2.271 56.266 54.000 -0.010 0.000 0.853 128 D CB -0.396 40.399 40.800 -0.008 0.000 0.959 128 D HN 0.528 nan 8.370 nan 0.000 0.449 129 D N -1.305 119.087 120.400 -0.013 0.000 2.219 129 D HA 0.025 4.665 4.640 0.000 0.000 0.205 129 D C 1.859 178.148 176.300 -0.019 0.000 0.970 129 D CA 1.168 55.159 54.000 -0.015 0.000 0.851 129 D CB -0.333 40.458 40.800 -0.015 0.000 0.943 129 D HN 0.314 nan 8.370 nan 0.000 0.488 130 A N -0.253 122.553 122.820 -0.023 0.000 1.877 130 A HA -0.120 4.200 4.320 0.000 0.000 0.216 130 A C 2.451 180.022 177.584 -0.021 0.000 1.186 130 A CA 1.407 53.428 52.037 -0.028 0.000 0.620 130 A CB -0.753 18.229 19.000 -0.030 0.000 0.822 130 A HN 0.182 nan 8.150 nan 0.000 0.443 131 V N -0.021 119.884 119.914 -0.015 0.000 2.427 131 V HA -0.223 3.897 4.120 0.000 0.000 0.248 131 V C 2.623 178.712 176.094 -0.008 0.000 1.051 131 V CA 2.154 64.448 62.300 -0.009 0.000 1.048 131 V CB -0.794 31.026 31.823 -0.005 0.000 0.666 131 V HN 0.662 nan 8.190 nan 0.000 0.456 132 R N -0.149 120.345 120.500 -0.010 0.000 2.127 132 R HA -0.099 4.241 4.340 0.000 0.000 0.238 132 R C 1.860 178.154 176.300 -0.010 0.000 1.134 132 R CA 1.430 57.525 56.100 -0.008 0.000 0.975 132 R CB -0.156 30.139 30.300 -0.008 0.000 0.865 132 R HN 0.447 nan 8.270 nan 0.000 0.447 133 L N 0.919 122.133 121.223 -0.015 0.000 2.629 133 L HA 0.070 4.410 4.340 0.000 0.000 0.230 133 L C 0.180 177.038 176.870 -0.021 0.000 1.151 133 L CA -0.136 54.693 54.840 -0.020 0.000 0.924 133 L CB -0.138 41.904 42.059 -0.027 0.000 1.137 133 L HN 0.318 nan 8.230 nan 0.000 0.457 134 N N 0.173 118.864 118.700 -0.015 0.000 2.740 134 N HA -0.185 4.555 4.740 0.000 0.000 0.248 134 N C -0.148 175.351 175.510 -0.019 0.000 1.062 134 N CA 0.583 53.626 53.050 -0.012 0.000 0.704 134 N CB -1.020 37.461 38.487 -0.009 0.000 0.968 134 N HN 0.185 nan 8.380 nan 0.000 0.547 135 S N -0.707 114.978 115.700 -0.025 0.000 2.584 135 S HA 0.151 4.621 4.470 0.000 0.000 0.270 135 S C 1.459 176.042 174.600 -0.029 0.000 1.346 135 S CA -0.103 58.076 58.200 -0.035 0.000 1.018 135 S CB 1.108 64.283 63.200 -0.041 0.000 0.899 135 S HN 0.483 nan 8.310 nan 0.000 0.542 136 C N 1.376 120.654 119.300 -0.038 0.000 2.590 136 C HA 0.618 5.078 4.460 0.000 0.000 0.272 136 C C 1.154 176.126 174.990 -0.031 0.000 1.338 136 C CA 0.146 59.145 59.018 -0.033 0.000 1.746 136 C CB -1.335 26.379 27.740 -0.044 0.000 2.020 136 C HN 0.890 nan 8.230 nan 0.000 0.531 137 A N -0.170 122.625 122.820 -0.041 0.000 2.586 137 A HA 0.658 4.978 4.320 0.000 0.000 0.290 137 A C -1.217 176.337 177.584 -0.050 0.000 1.086 137 A CA -0.168 51.848 52.037 -0.036 0.000 0.665 137 A CB 0.562 19.545 19.000 -0.029 0.000 1.279 137 A HN 0.606 nan 8.150 nan 0.000 0.423 138 V N -1.944 117.942 119.914 -0.047 0.000 2.628 138 V HA 0.965 5.085 4.120 0.000 0.000 0.306 138 V C 0.066 176.120 176.094 -0.068 0.000 1.045 138 V CA -0.198 62.065 62.300 -0.062 0.000 0.905 138 V CB 1.019 32.809 31.823 -0.055 0.000 0.997 138 V HN 2.195 nan 8.190 nan 0.000 0.436 139 A N 3.122 125.888 122.820 -0.091 0.000 2.365 139 A HA 1.063 5.383 4.320 0.000 0.000 0.318 139 A C -0.087 177.426 177.584 -0.118 0.000 1.091 139 A CA -0.161 51.818 52.037 -0.097 0.000 0.763 139 A CB 1.629 20.566 19.000 -0.105 0.000 1.248 139 A HN 2.393 nan 8.150 nan 0.000 0.442 140 A N 1.342 124.099 122.820 -0.104 0.000 2.587 140 A HA 0.713 5.033 4.320 0.000 0.000 0.293 140 A C -1.174 176.345 177.584 -0.108 0.000 1.087 140 A CA -0.637 51.334 52.037 -0.110 0.000 0.692 140 A CB 1.176 20.127 19.000 -0.081 0.000 1.291 140 A HN 0.712 nan 8.150 nan 0.000 0.407 141 Q N 0.356 120.086 119.800 -0.116 0.000 2.259 141 Q HA 0.441 4.781 4.340 0.000 0.000 0.249 141 Q C -0.654 175.204 176.000 -0.237 0.000 0.914 141 Q CA -0.337 55.329 55.803 -0.229 0.000 0.904 141 Q CB 1.977 30.507 28.738 -0.347 0.000 1.213 141 Q HN 0.712 nan 8.270 nan 0.000 0.428 142 V N 3.847 123.594 119.914 -0.279 0.000 2.459 142 V HA 0.350 4.470 4.120 0.000 0.000 0.295 142 V C -1.537 174.412 176.094 -0.242 0.000 1.029 142 V CA -0.506 61.699 62.300 -0.160 0.000 0.874 142 V CB 0.836 32.620 31.823 -0.066 0.000 0.985 142 V HN 0.689 nan 8.190 nan 0.000 0.438 143 Y N 6.990 127.348 120.300 0.097 0.000 2.902 143 Y HA 0.483 5.033 4.550 -0.000 0.000 0.353 143 Y C 0.439 176.421 175.900 0.137 0.000 1.116 143 Y CA -1.014 57.165 58.100 0.132 0.000 1.222 143 Y CB 0.397 38.929 38.460 0.119 0.000 1.302 143 Y HN 0.390 nan 8.280 nan 0.000 0.590 144 I N 1.469 122.181 120.570 0.237 0.000 2.618 144 I HA 0.094 4.264 4.170 0.000 0.000 0.284 144 I C 1.416 177.702 176.117 0.281 0.000 1.146 144 I CA 0.676 62.090 61.300 0.190 0.000 1.425 144 I CB 0.209 38.240 38.000 0.053 0.000 1.383 144 I HN 0.851 nan 8.210 nan 0.000 0.562 145 G N 4.618 113.537 108.800 0.197 0.000 2.199 145 G HA2 -0.241 3.719 3.960 0.000 0.000 0.254 145 G HA3 -0.241 3.719 3.960 0.000 0.000 0.254 145 G C 0.474 175.441 174.900 0.111 0.000 0.982 145 G CA 0.331 45.526 45.100 0.158 0.000 0.632 145 G HN 0.587 nan 8.290 nan 0.000 0.529 146 S N -0.589 115.198 115.700 0.144 0.000 2.707 146 S HA 0.505 4.975 4.470 0.000 0.000 0.276 146 S C 1.154 175.775 174.600 0.035 0.000 1.179 146 S CA 0.224 58.478 58.200 0.090 0.000 0.992 146 S CB 1.899 65.166 63.200 0.113 0.000 1.030 146 S HN 0.400 nan 8.310 nan 0.000 0.554 147 E N -0.154 120.027 120.200 -0.031 0.000 2.085 147 E HA -0.186 4.164 4.350 0.000 0.000 0.194 147 E C -0.091 176.344 176.600 -0.276 0.000 0.994 147 E CA 1.438 57.730 56.400 -0.180 0.000 0.801 147 E CB -0.074 29.465 29.700 -0.268 0.000 0.743 147 E HN 0.702 nan 8.360 nan 0.000 0.453 148 Y N 0.703 121.003 120.300 0.000 0.000 2.811 148 Y HA 0.131 4.681 4.550 -0.000 0.000 0.330 148 Y C 1.527 177.486 175.900 0.099 0.000 1.081 148 Y CA -0.113 58.008 58.100 0.035 0.000 1.408 148 Y CB 0.082 38.536 38.460 -0.010 0.000 1.235 148 Y HN 0.156 nan 8.280 nan 0.000 0.529 149 E N 0.162 120.474 120.200 0.187 0.000 2.070 149 E HA -0.353 3.997 4.350 0.000 0.000 0.197 149 E C 1.718 178.433 176.600 0.191 0.000 1.004 149 E CA 1.913 58.434 56.400 0.202 0.000 0.805 149 E CB -0.059 29.733 29.700 0.153 0.000 0.744 149 E HN 0.714 nan 8.360 nan 0.000 0.451 150 H N 0.088 119.211 119.070 0.088 0.000 2.319 150 H HA -0.175 4.381 4.556 -0.000 0.000 0.299 150 H C 2.197 177.579 175.328 0.090 0.000 1.092 150 H CA 2.469 58.560 56.048 0.070 0.000 1.302 150 H CB -0.152 29.637 29.762 0.045 0.000 1.373 150 H HN 0.125 nan 8.280 nan 0.000 0.497 151 Q N 0.412 120.305 119.800 0.156 0.000 2.084 151 Q HA -0.135 4.205 4.340 0.000 0.000 0.202 151 Q C 2.612 178.649 176.000 0.063 0.000 0.978 151 Q CA 2.137 58.001 55.803 0.101 0.000 0.844 151 Q CB -0.559 28.303 28.738 0.208 0.000 0.898 151 Q HN 0.604 nan 8.270 nan 0.000 0.426 152 S N -0.582 115.198 115.700 0.134 0.000 2.383 152 S HA -0.163 4.307 4.470 0.000 0.000 0.229 152 S C 1.982 176.603 174.600 0.035 0.000 1.030 152 S CA 1.407 59.684 58.200 0.128 0.000 1.002 152 S CB -0.643 62.711 63.200 0.256 0.000 0.829 152 S HN 0.464 nan 8.310 nan 0.000 0.467 153 I N 1.704 122.274 120.570 -0.001 0.000 2.353 153 I HA -0.110 4.060 4.170 0.000 0.000 0.248 153 I C 2.654 178.723 176.117 -0.079 0.000 1.119 153 I CA 1.141 62.414 61.300 -0.045 0.000 1.417 153 I CB -0.272 37.695 38.000 -0.054 0.000 1.078 153 I HN 0.253 nan 8.210 nan 0.000 0.421 154 K N 0.768 121.090 120.400 -0.130 0.000 2.103 154 K HA -0.180 4.140 4.320 0.000 0.000 0.207 154 K C 1.842 178.408 176.600 -0.055 0.000 1.048 154 K CA 1.426 57.645 56.287 -0.114 0.000 0.930 154 K CB -0.324 32.090 32.500 -0.142 0.000 0.716 154 K HN 0.311 nan 8.250 nan 0.000 0.444 155 N N 1.192 119.872 118.700 -0.034 0.000 2.069 155 N HA -0.163 4.577 4.740 0.000 0.000 0.191 155 N C 1.725 177.216 175.510 -0.032 0.000 1.031 155 N CA 1.132 54.167 53.050 -0.024 0.000 0.852 155 N CB -0.264 38.217 38.487 -0.009 0.000 1.018 155 N HN 0.105 nan 8.380 nan 0.000 0.423 156 I N 1.343 121.892 120.570 -0.035 0.000 2.179 156 I HA -0.176 3.994 4.170 0.000 0.000 0.242 156 I C 2.266 178.362 176.117 -0.035 0.000 1.088 156 I CA 0.781 62.058 61.300 -0.037 0.000 1.357 156 I CB -1.043 36.934 38.000 -0.038 0.000 1.051 156 I HN 0.079 nan 8.210 nan 0.000 0.409 157 I N 0.472 121.019 120.570 -0.038 0.000 2.194 157 I HA -0.370 3.800 4.170 0.000 0.000 0.246 157 I C 2.753 178.853 176.117 -0.028 0.000 1.093 157 I CA 1.608 62.887 61.300 -0.034 0.000 1.355 157 I CB -0.389 37.586 38.000 -0.041 0.000 1.046 157 I HN 0.384 nan 8.210 nan 0.000 0.413 158 Q N 1.124 120.907 119.800 -0.028 0.000 2.079 158 Q HA -0.187 4.153 4.340 0.000 0.000 0.200 158 Q C 2.369 178.356 176.000 -0.022 0.000 0.974 158 Q CA 1.403 57.193 55.803 -0.022 0.000 0.840 158 Q CB -0.007 28.719 28.738 -0.021 0.000 0.898 158 Q HN 0.517 nan 8.270 nan 0.000 0.430 159 L N -0.026 121.181 121.223 -0.026 0.000 2.093 159 L HA -0.159 4.181 4.340 0.000 0.000 0.208 159 L C 2.416 179.272 176.870 -0.023 0.000 1.085 159 L CA 0.685 55.509 54.840 -0.027 0.000 0.755 159 L CB -0.345 41.694 42.059 -0.034 0.000 0.904 159 L HN 0.125 nan 8.230 nan 0.000 0.435 160 V N -0.453 119.448 119.914 -0.023 0.000 2.307 160 V HA -0.268 3.852 4.120 0.000 0.000 0.245 160 V C 2.142 178.227 176.094 -0.015 0.000 1.045 160 V CA 1.782 64.071 62.300 -0.019 0.000 1.024 160 V CB -0.508 31.304 31.823 -0.019 0.000 0.651 160 V HN 0.398 nan 8.190 nan 0.000 0.449 161 D N 0.598 120.989 120.400 -0.015 0.000 2.116 161 D HA -0.181 4.459 4.640 0.000 0.000 0.193 161 D C 2.218 178.511 176.300 -0.011 0.000 0.998 161 D CA 1.911 55.904 54.000 -0.012 0.000 0.836 161 D CB -0.350 40.443 40.800 -0.012 0.000 0.951 161 D HN 0.441 nan 8.370 nan 0.000 0.449 162 A N 0.528 123.341 122.820 -0.012 0.000 1.898 162 A HA 0.006 4.326 4.320 0.000 0.000 0.216 162 A C 2.394 179.971 177.584 -0.011 0.000 1.181 162 A CA 2.047 54.078 52.037 -0.011 0.000 0.620 162 A CB -1.041 17.951 19.000 -0.014 0.000 0.819 162 A HN 0.308 nan 8.150 nan 0.000 0.442 163 G N -1.055 107.737 108.800 -0.013 0.000 2.432 163 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 163 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 163 G C 1.404 176.299 174.900 -0.008 0.000 1.135 163 G CA 1.224 46.317 45.100 -0.011 0.000 0.767 163 G HN 0.340 nan 8.290 nan 0.000 0.550 164 M N 0.363 119.958 119.600 -0.008 0.000 2.394 164 M HA 0.106 4.586 4.480 0.000 0.000 0.264 164 M C 2.209 178.507 176.300 -0.003 0.000 1.073 164 M CA 0.726 56.022 55.300 -0.006 0.000 1.111 164 M CB -0.511 32.085 32.600 -0.007 0.000 1.401 164 M HN 0.231 nan 8.290 nan 0.000 0.448 165 K N -0.731 119.667 120.400 -0.003 0.000 2.217 165 K HA -0.011 4.309 4.320 0.000 0.000 0.202 165 K C 1.690 178.291 176.600 0.001 0.000 1.051 165 K CA 0.829 57.115 56.287 -0.001 0.000 0.952 165 K CB 0.349 32.848 32.500 -0.003 0.000 0.736 165 K HN 0.151 nan 8.250 nan 0.000 0.453 166 V N -0.783 119.132 119.914 0.002 0.000 3.548 166 V HA 0.139 4.259 4.120 0.000 0.000 0.279 166 V C 0.734 176.835 176.094 0.011 0.000 1.446 166 V CA 0.629 62.932 62.300 0.005 0.000 1.023 166 V CB 1.068 32.891 31.823 0.001 0.000 0.820 166 V HN 0.506 nan 8.190 nan 0.000 0.438 167 G N 1.226 110.031 108.800 0.008 0.000 2.132 167 G HA2 -0.274 3.686 3.960 0.000 0.000 0.228 167 G HA3 -0.274 3.686 3.960 0.000 0.000 0.228 167 G C -0.095 174.807 174.900 0.004 0.000 1.000 167 G CA 0.420 45.526 45.100 0.010 0.000 0.693 167 G HN 0.377 nan 8.290 nan 0.000 0.515 168 M N 1.611 121.210 119.600 -0.001 0.000 2.080 168 M HA 0.596 5.076 4.480 0.000 0.000 0.350 168 M C -2.238 174.058 176.300 -0.007 0.000 1.173 168 M CA -2.698 52.598 55.300 -0.006 0.000 1.052 168 M CB 1.131 33.725 32.600 -0.010 0.000 1.577 168 M HN -0.042 nan 8.290 nan 0.000 0.455 169 P HA 0.214 nan 4.420 nan 0.000 0.271 169 P C -1.073 176.224 177.300 -0.004 0.000 1.218 169 P CA -0.203 62.900 63.100 0.004 0.000 0.780 169 P CB 0.504 32.220 31.700 0.026 0.000 0.901 170 T N 2.763 117.313 114.554 -0.005 0.000 2.829 170 T HA 0.553 4.903 4.350 0.000 0.000 0.280 170 T C -0.228 174.465 174.700 -0.012 0.000 0.999 170 T CA -0.435 61.655 62.100 -0.017 0.000 0.983 170 T CB 0.659 69.514 68.868 -0.023 0.000 0.968 170 T HN 0.358 nan 8.240 nan 0.000 0.446 171 M N 3.391 122.977 119.600 -0.024 0.000 2.167 171 M HA 0.702 5.182 4.480 0.000 0.000 0.333 171 M C -0.848 175.426 176.300 -0.043 0.000 1.030 171 M CA -0.774 54.513 55.300 -0.022 0.000 0.963 171 M CB 0.706 33.292 32.600 -0.023 0.000 1.589 171 M HN 0.677 nan 8.290 nan 0.000 0.431 172 A N 5.212 128.008 122.820 -0.040 0.000 2.276 172 A HA 0.667 4.987 4.320 0.000 0.000 0.316 172 A C -0.974 176.572 177.584 -0.063 0.000 1.229 172 A CA -0.628 51.377 52.037 -0.055 0.000 0.851 172 A CB 0.755 19.727 19.000 -0.047 0.000 1.165 172 A HN 0.669 nan 8.150 nan 0.000 0.513 173 V N 2.787 122.650 119.914 -0.085 0.000 2.370 173 V HA 0.391 4.511 4.120 0.000 0.000 0.283 173 V C 0.716 176.752 176.094 -0.098 0.000 1.023 173 V CA -0.217 62.025 62.300 -0.097 0.000 0.857 173 V CB 1.482 33.245 31.823 -0.101 0.000 0.985 173 V HN 0.976 nan 8.190 nan 0.000 0.443 174 T N 1.661 116.193 114.554 -0.037 0.000 2.855 174 T HA 0.465 4.815 4.350 0.000 0.000 0.290 174 T C 0.488 175.298 174.700 0.184 0.000 0.941 174 T CA -0.199 61.948 62.100 0.079 0.000 1.030 174 T CB 0.286 69.293 68.868 0.231 0.000 0.935 174 T HN 0.863 nan 8.240 nan 0.000 0.564 175 G N 2.511 111.301 108.800 -0.017 0.000 2.395 175 G HA2 0.555 4.515 3.960 0.000 0.000 0.283 175 G HA3 0.555 4.515 3.960 0.000 0.000 0.283 175 G C -0.379 174.697 174.900 0.294 0.000 1.178 175 G CA -0.647 44.492 45.100 0.064 0.000 0.837 175 G HN 0.732 nan 8.290 nan 0.000 0.518 182 R N 4.641 125.020 120.500 -0.201 0.000 2.937 182 R HA 0.471 4.811 4.340 0.000 0.000 0.264 182 R C -0.559 175.752 176.300 0.019 0.000 1.334 182 R CA -0.568 55.430 56.100 -0.170 0.000 1.516 182 R CB 0.355 30.720 30.300 0.108 0.000 1.187 182 R HN 0.821 nan 8.270 nan 0.000 0.609 183 D N -0.673 119.699 120.400 -0.047 0.000 2.494 183 D HA -0.025 4.615 4.640 0.000 0.000 0.259 183 D C 0.657 177.061 176.300 0.173 0.000 1.109 183 D CA -0.759 53.288 54.000 0.079 0.000 1.040 183 D CB 0.745 41.564 40.800 0.031 0.000 1.175 183 D HN 0.023 nan 8.370 nan 0.000 0.584 184 Q N 0.262 120.157 119.800 0.158 0.000 2.050 184 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 184 Q C 2.023 178.092 176.000 0.115 0.000 0.980 184 Q CA 1.739 57.640 55.803 0.165 0.000 0.840 184 Q CB -0.119 28.677 28.738 0.096 0.000 0.898 184 Q HN 0.698 nan 8.270 nan 0.000 0.424 185 R N -0.964 119.578 120.500 0.071 0.000 2.120 185 R HA -0.184 4.156 4.340 0.000 0.000 0.234 185 R C 2.218 178.535 176.300 0.029 0.000 1.123 185 R CA 1.510 57.634 56.100 0.040 0.000 0.975 185 R CB -1.087 29.232 30.300 0.031 0.000 0.866 185 R HN 0.305 nan 8.270 nan 0.000 0.446 186 Y N 1.309 121.549 120.300 -0.101 0.000 2.109 186 Y HA -0.126 4.424 4.550 -0.000 0.000 0.285 186 Y C 1.775 177.584 175.900 -0.152 0.000 1.131 186 Y CA 1.427 59.411 58.100 -0.193 0.000 1.121 186 Y CB -0.407 37.825 38.460 -0.380 0.000 0.987 186 Y HN -0.093 nan 8.280 nan 0.000 0.495 187 F N 0.129 120.068 119.950 -0.018 0.000 2.216 187 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 187 F C 2.668 178.379 175.800 -0.149 0.000 1.085 187 F CA 1.514 59.452 58.000 -0.103 0.000 1.326 187 F CB -1.154 37.910 39.000 0.107 0.000 1.027 187 F HN 0.009 nan 8.300 nan 0.000 0.497 188 S N 0.354 116.084 115.700 0.050 0.000 2.359 188 S HA -0.203 4.268 4.470 0.000 0.000 0.224 188 S C 2.071 176.624 174.600 -0.078 0.000 1.035 188 S CA 1.315 59.501 58.200 -0.023 0.000 1.018 188 S CB -0.697 62.490 63.200 -0.021 0.000 0.876 188 S HN 0.294 nan 8.310 nan 0.000 0.448 189 L N 1.822 122.965 121.223 -0.133 0.000 1.989 189 L HA -0.089 4.251 4.340 0.000 0.000 0.211 189 L C 2.365 179.127 176.870 -0.180 0.000 1.071 189 L CA 2.160 56.907 54.840 -0.155 0.000 0.749 189 L CB -1.136 40.810 42.059 -0.187 0.000 0.890 189 L HN 0.250 nan 8.230 nan 0.000 0.431 190 A N -1.171 121.470 122.820 -0.298 0.000 1.858 190 A HA -0.234 4.086 4.320 0.000 0.000 0.216 190 A C 2.365 179.896 177.584 -0.088 0.000 1.190 190 A CA 2.717 54.624 52.037 -0.218 0.000 0.617 190 A CB -1.474 17.352 19.000 -0.290 0.000 0.827 190 A HN 0.641 nan 8.150 nan 0.000 0.443 191 T N -2.113 112.412 114.554 -0.049 0.000 2.746 191 T HA -0.183 4.167 4.350 0.000 0.000 0.267 191 T C 1.975 176.644 174.700 -0.052 0.000 1.039 191 T CA 1.590 63.667 62.100 -0.038 0.000 1.142 191 T CB -0.285 68.561 68.868 -0.036 0.000 0.866 191 T HN 0.364 nan 8.240 nan 0.000 0.444 192 R N 1.422 121.886 120.500 -0.059 0.000 2.066 192 R HA 0.186 4.526 4.340 0.000 0.000 0.232 192 R C 2.373 178.645 176.300 -0.047 0.000 1.131 192 R CA 1.315 57.383 56.100 -0.054 0.000 0.955 192 R CB -1.082 29.185 30.300 -0.054 0.000 0.851 192 R HN 0.575 nan 8.270 nan 0.000 0.432 193 I N 0.318 120.857 120.570 -0.051 0.000 2.163 193 I HA -0.268 3.902 4.170 0.000 0.000 0.243 193 I C 2.272 178.367 176.117 -0.037 0.000 1.085 193 I CA 1.452 62.728 61.300 -0.041 0.000 1.347 193 I CB -0.506 37.469 38.000 -0.041 0.000 1.044 193 I HN 0.317 nan 8.210 nan 0.000 0.408 194 A N 0.741 123.537 122.820 -0.040 0.000 1.902 194 A HA -0.169 4.151 4.320 0.000 0.000 0.217 194 A C 2.547 180.111 177.584 -0.035 0.000 1.181 194 A CA 1.884 53.899 52.037 -0.037 0.000 0.623 194 A CB -0.802 18.174 19.000 -0.039 0.000 0.818 194 A HN 0.445 nan 8.150 nan 0.000 0.443 195 A N -0.434 122.363 122.820 -0.037 0.000 1.902 195 A HA -0.160 4.160 4.320 0.000 0.000 0.217 195 A C 1.963 179.528 177.584 -0.031 0.000 1.181 195 A CA 2.062 54.077 52.037 -0.036 0.000 0.623 195 A CB -0.517 18.457 19.000 -0.043 0.000 0.818 195 A HN 0.555 nan 8.150 nan 0.000 0.443 196 E N -0.823 119.358 120.200 -0.031 0.000 2.110 196 E HA -0.159 4.191 4.350 0.000 0.000 0.193 196 E C 1.952 178.538 176.600 -0.023 0.000 0.988 196 E CA 1.442 57.826 56.400 -0.027 0.000 0.804 196 E CB -0.173 29.511 29.700 -0.026 0.000 0.745 196 E HN 0.444 nan 8.360 nan 0.000 0.458 197 M N -1.675 117.910 119.600 -0.025 0.000 2.394 197 M HA 0.110 4.590 4.480 0.000 0.000 0.264 197 M C 1.554 177.841 176.300 -0.022 0.000 1.073 197 M CA 1.544 56.830 55.300 -0.024 0.000 1.111 197 M CB 0.050 32.634 32.600 -0.027 0.000 1.401 197 M HN 0.382 nan 8.290 nan 0.000 0.448 198 G N -1.118 107.668 108.800 -0.023 0.000 2.613 198 G HA2 0.009 3.969 3.960 0.000 0.000 0.199 198 G HA3 0.009 3.969 3.960 0.000 0.000 0.199 198 G C 0.268 175.157 174.900 -0.020 0.000 0.991 198 G CA -0.125 44.962 45.100 -0.020 0.000 0.756 198 G HN 0.697 nan 8.290 nan 0.000 0.515 199 A N 0.247 123.054 122.820 -0.022 0.000 2.540 199 A HA 0.533 4.853 4.320 0.000 0.000 0.239 199 A C 1.213 178.788 177.584 -0.014 0.000 1.061 199 A CA 1.262 53.287 52.037 -0.019 0.000 0.758 199 A CB 0.372 19.358 19.000 -0.024 0.000 0.991 199 A HN 0.372 nan 8.150 nan 0.000 0.502 200 Q N 0.901 120.699 119.800 -0.002 0.000 2.354 200 Q HA 0.289 4.629 4.340 0.000 0.000 0.203 200 Q C -0.237 175.774 176.000 0.019 0.000 0.933 200 Q CA 0.986 56.792 55.803 0.006 0.000 0.901 200 Q CB 0.194 28.945 28.738 0.021 0.000 1.007 200 Q HN 0.789 nan 8.270 nan 0.000 0.495 201 I N 0.543 121.134 120.570 0.036 0.000 2.545 201 I HA 0.340 4.510 4.170 0.000 0.000 0.292 201 I C -0.952 175.180 176.117 0.024 0.000 1.040 201 I CA -0.996 60.344 61.300 0.066 0.000 1.068 201 I CB 2.108 40.200 38.000 0.154 0.000 1.251 201 I HN -0.106 nan 8.210 nan 0.000 0.424 202 I N 4.919 125.497 120.570 0.013 0.000 2.433 202 I HA 0.384 4.554 4.170 0.000 0.000 0.292 202 I C -0.290 175.818 176.117 -0.015 0.000 1.001 202 I CA -0.668 60.623 61.300 -0.015 0.000 1.119 202 I CB 1.761 39.741 38.000 -0.034 0.000 1.289 202 I HN 0.596 nan 8.210 nan 0.000 0.438 203 K N 4.352 124.725 120.400 -0.045 0.000 2.358 203 K HA 0.629 4.949 4.320 0.000 0.000 0.260 203 K C -0.777 175.734 176.600 -0.149 0.000 0.956 203 K CA -0.138 56.100 56.287 -0.081 0.000 0.834 203 K CB 1.983 34.428 32.500 -0.092 0.000 1.102 203 K HN 0.770 nan 8.250 nan 0.000 0.431 204 T N 1.990 116.432 114.554 -0.188 0.000 2.669 204 T HA 0.447 4.797 4.350 0.000 0.000 0.283 204 T C -1.498 172.931 174.700 -0.452 0.000 1.019 204 T CA -0.493 61.425 62.100 -0.303 0.000 1.039 204 T CB 0.398 69.141 68.868 -0.207 0.000 1.374 204 T HN 0.407 nan 8.240 nan 0.000 0.523 205 Y N 0.357 120.394 120.300 -0.439 0.000 2.419 205 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 205 Y C -0.236 175.561 175.900 -0.172 0.000 1.162 205 Y CA -0.698 57.228 58.100 -0.289 0.000 1.174 205 Y CB 0.825 39.100 38.460 -0.309 0.000 1.228 205 Y HN 0.613 nan 8.280 nan 0.000 0.473 206 Y N 1.387 121.667 120.300 -0.032 0.000 2.346 206 Y HA 0.495 5.045 4.550 -0.000 0.000 0.330 206 Y C -0.800 175.089 175.900 -0.019 0.000 1.178 206 Y CA -0.514 57.440 58.100 -0.242 0.000 1.331 206 Y CB 0.566 38.792 38.460 -0.389 0.000 1.253 206 Y HN 0.343 nan 8.280 nan 0.000 0.529 207 V N 6.356 125.749 119.914 -0.869 0.000 2.680 207 V HA 0.171 4.291 4.120 0.000 0.000 0.309 207 V C 0.648 176.325 176.094 -0.696 0.000 1.052 207 V CA -0.811 61.220 62.300 -0.448 0.000 0.908 207 V CB 1.894 33.728 31.823 0.018 0.000 1.001 207 V HN 0.878 nan 8.190 nan 0.000 0.431 208 E N 2.598 122.648 120.200 -0.250 0.000 2.070 208 E HA -0.180 4.170 4.350 0.000 0.000 0.197 208 E C 0.445 177.014 176.600 -0.052 0.000 1.004 208 E CA 1.458 57.807 56.400 -0.084 0.000 0.805 208 E CB 0.019 29.725 29.700 0.010 0.000 0.744 208 E HN 0.763 nan 8.360 nan 0.000 0.451 209 K N -2.450 117.930 120.400 -0.033 0.000 2.468 209 K HA 0.563 4.883 4.320 0.000 0.000 0.252 209 K C 0.425 177.047 176.600 0.036 0.000 0.932 209 K CA -0.246 56.052 56.287 0.018 0.000 0.794 209 K CB 2.342 34.863 32.500 0.035 0.000 1.241 209 K HN 0.034 nan 8.250 nan 0.000 0.428 210 G N 1.695 110.533 108.800 0.063 0.000 2.179 210 G HA2 -0.307 3.653 3.960 0.000 0.000 0.220 210 G HA3 -0.307 3.653 3.960 0.000 0.000 0.220 210 G C 0.340 175.288 174.900 0.080 0.000 0.990 210 G CA 0.106 45.244 45.100 0.064 0.000 0.646 210 G HN 0.634 nan 8.290 nan 0.000 0.517 211 F N 1.697 121.610 119.950 -0.061 0.000 2.154 211 F HA -0.033 4.494 4.527 0.000 0.000 0.301 211 F C 2.361 178.162 175.800 0.001 0.000 1.087 211 F CA 2.646 60.613 58.000 -0.055 0.000 1.274 211 F CB -0.028 38.906 39.000 -0.110 0.000 1.009 211 F HN 0.415 nan 8.300 nan 0.000 0.485 212 E N -0.338 119.907 120.200 0.076 0.000 2.160 212 E HA -0.259 4.091 4.350 0.000 0.000 0.195 212 E C 2.210 178.746 176.600 -0.107 0.000 0.991 212 E CA 1.398 57.791 56.400 -0.013 0.000 0.810 212 E CB -0.153 29.576 29.700 0.049 0.000 0.742 212 E HN 0.483 nan 8.360 nan 0.000 0.466 213 R N 0.181 120.630 120.500 -0.085 0.000 2.115 213 R HA -0.014 4.326 4.340 0.000 0.000 0.226 213 R C 2.330 178.549 176.300 -0.135 0.000 1.100 213 R CA 0.744 56.795 56.100 -0.082 0.000 0.980 213 R CB -0.123 30.155 30.300 -0.037 0.000 0.875 213 R HN 0.182 nan 8.270 nan 0.000 0.445 214 I N 0.060 120.501 120.570 -0.216 0.000 2.179 214 I HA -0.262 3.908 4.170 0.000 0.000 0.242 214 I C 2.110 178.041 176.117 -0.310 0.000 1.088 214 I CA 1.199 62.342 61.300 -0.261 0.000 1.357 214 I CB -0.315 37.465 38.000 -0.366 0.000 1.051 214 I HN -0.031 nan 8.210 nan 0.000 0.409 215 V N 1.166 120.819 119.914 -0.435 0.000 2.295 215 V HA -0.290 3.830 4.120 0.000 0.000 0.246 215 V C 2.749 178.734 176.094 -0.181 0.000 1.049 215 V CA 2.050 64.163 62.300 -0.312 0.000 1.024 215 V CB -1.025 30.622 31.823 -0.295 0.000 0.648 215 V HN 0.500 nan 8.190 nan 0.000 0.447 216 A N 0.413 123.143 122.820 -0.150 0.000 1.933 216 A HA -0.087 4.233 4.320 0.000 0.000 0.218 216 A C 2.269 179.801 177.584 -0.088 0.000 1.175 216 A CA 1.862 53.840 52.037 -0.099 0.000 0.628 216 A CB -0.966 17.990 19.000 -0.075 0.000 0.814 216 A HN 0.570 nan 8.150 nan 0.000 0.444 217 G N -2.083 106.660 108.800 -0.095 0.000 2.813 217 G HA2 0.164 4.124 3.960 0.000 0.000 0.209 217 G HA3 0.164 4.124 3.960 0.000 0.000 0.209 217 G C 0.448 175.302 174.900 -0.077 0.000 1.150 217 G CA 0.747 45.802 45.100 -0.075 0.000 0.785 217 G HN 0.533 nan 8.290 nan 0.000 0.535 218 C N 1.548 120.792 119.300 -0.094 0.000 2.281 218 C HA 0.614 5.074 4.460 0.000 0.000 0.325 218 C C -1.272 173.669 174.990 -0.083 0.000 1.282 218 C CA -2.113 56.853 59.018 -0.087 0.000 1.640 218 C CB 1.581 29.259 27.740 -0.104 0.000 2.288 218 C HN 0.172 nan 8.230 nan 0.000 0.507 219 P HA 0.021 nan 4.420 nan 0.000 0.237 219 P C 0.160 177.416 177.300 -0.073 0.000 1.178 219 P CA 0.927 63.989 63.100 -0.064 0.000 0.766 219 P CB -0.225 31.445 31.700 -0.049 0.000 0.876 220 V N -6.271 113.595 119.914 -0.080 0.000 3.126 220 V HA 0.712 4.832 4.120 0.000 0.000 0.314 220 V C -3.021 173.001 176.094 -0.121 0.000 1.138 220 V CA -3.423 58.821 62.300 -0.094 0.000 1.034 220 V CB 1.102 32.884 31.823 -0.067 0.000 1.075 220 V HN -0.374 nan 8.190 nan 0.000 0.442 221 P HA 0.313 nan 4.420 nan 0.000 0.265 221 P C -0.646 176.599 177.300 -0.091 0.000 1.193 221 P CA 0.479 63.442 63.100 -0.228 0.000 0.765 221 P CB 0.196 31.580 31.700 -0.526 0.000 0.823 222 I N 2.896 123.432 120.570 -0.057 0.000 2.412 222 I HA 0.362 4.532 4.170 0.000 0.000 0.296 222 I C -0.241 175.922 176.117 0.077 0.000 0.987 222 I CA -0.899 60.403 61.300 0.002 0.000 1.180 222 I CB 1.918 39.897 38.000 -0.035 0.000 1.340 222 I HN -0.012 nan 8.210 nan 0.000 0.455 223 V N 6.486 126.447 119.914 0.078 0.000 2.656 223 V HA 0.450 4.570 4.120 0.000 0.000 0.307 223 V C -0.190 175.922 176.094 0.030 0.000 1.051 223 V CA -0.673 61.674 62.300 0.078 0.000 0.893 223 V CB 2.327 34.196 31.823 0.078 0.000 0.999 223 V HN 0.545 nan 8.190 nan 0.000 0.426 224 I N 2.218 122.802 120.570 0.023 0.000 2.428 224 I HA 0.897 5.067 4.170 0.000 0.000 0.296 224 I C 0.369 176.438 176.117 -0.081 0.000 0.985 224 I CA -0.390 60.894 61.300 -0.027 0.000 1.260 224 I CB 1.610 39.600 38.000 -0.016 0.000 1.389 224 I HN 0.624 nan 8.210 nan 0.000 0.484 225 A N 4.292 127.006 122.820 -0.177 0.000 2.371 225 A HA 0.506 4.826 4.320 0.000 0.000 0.257 225 A C 1.331 178.918 177.584 0.005 0.000 1.089 225 A CA 0.143 52.098 52.037 -0.137 0.000 0.794 225 A CB 0.553 19.340 19.000 -0.356 0.000 1.029 225 A HN 1.076 nan 8.150 nan 0.000 0.488 226 G N 1.048 109.875 108.800 0.044 0.000 2.418 226 G HA2 0.366 4.326 3.960 0.000 0.000 0.217 226 G HA3 0.366 4.326 3.960 0.000 0.000 0.217 226 G C 1.204 176.165 174.900 0.102 0.000 1.158 226 G CA 1.004 46.133 45.100 0.048 0.000 0.771 226 G HN 2.381 nan 8.290 nan 0.000 0.545 227 G N -0.225 108.691 108.800 0.194 0.000 2.782 227 G HA2 -0.142 3.818 3.960 0.000 0.000 0.228 227 G HA3 -0.142 3.818 3.960 0.000 0.000 0.228 227 G C 0.110 175.080 174.900 0.117 0.000 1.372 227 G CA 0.047 45.282 45.100 0.225 0.000 0.862 227 G HN 1.082 nan 8.290 nan 0.000 0.547 228 K N -0.125 120.328 120.400 0.089 0.000 2.336 228 K HA 0.476 4.796 4.320 0.000 0.000 0.262 228 K C 0.519 177.122 176.600 0.006 0.000 0.992 228 K CA 0.110 56.424 56.287 0.045 0.000 0.927 228 K CB 0.499 33.022 32.500 0.038 0.000 0.956 228 K HN 0.574 nan 8.250 nan 0.000 0.495 229 K N 1.907 122.295 120.400 -0.020 0.000 2.484 229 K HA 0.054 4.374 4.320 0.000 0.000 0.280 229 K C -0.941 175.643 176.600 -0.028 0.000 1.013 229 K CA 0.472 56.733 56.287 -0.043 0.000 1.029 229 K CB 0.026 32.499 32.500 -0.044 0.000 0.902 229 K HN 0.599 nan 8.250 nan 0.000 0.481 230 L N 5.625 126.825 121.223 -0.040 0.000 2.309 230 L HA 0.541 4.881 4.340 0.000 0.000 0.261 230 L C -2.141 174.701 176.870 -0.047 0.000 1.021 230 L CA -2.862 51.956 54.840 -0.038 0.000 0.823 230 L CB 1.991 44.025 42.059 -0.041 0.000 1.366 230 L HN 0.563 nan 8.230 nan 0.000 0.423 231 P HA 0.017 nan 4.420 nan 0.000 0.262 231 P C -0.095 177.148 177.300 -0.095 0.000 1.182 231 P CA 0.106 63.174 63.100 -0.052 0.000 0.761 231 P CB 0.629 32.291 31.700 -0.063 0.000 0.795 232 E N 2.283 122.426 120.200 -0.096 0.000 2.108 232 E HA -0.263 4.087 4.350 0.000 0.000 0.203 232 E C 1.910 178.387 176.600 -0.204 0.000 1.022 232 E CA 1.530 57.812 56.400 -0.197 0.000 0.823 232 E CB -0.328 29.120 29.700 -0.419 0.000 0.744 232 E HN 0.374 nan 8.360 nan 0.000 0.456 233 R N 0.416 120.737 120.500 -0.298 0.000 2.096 233 R HA -0.148 4.192 4.340 0.000 0.000 0.235 233 R C 1.955 178.092 176.300 -0.272 0.000 1.127 233 R CA 1.508 57.312 56.100 -0.494 0.000 0.968 233 R CB -0.036 29.722 30.300 -0.903 0.000 0.861 233 R HN 0.314 nan 8.270 nan 0.000 0.440 234 E N -0.445 119.634 120.200 -0.202 0.000 2.107 234 E HA -0.112 4.238 4.350 0.000 0.000 0.191 234 E C 1.926 178.459 176.600 -0.112 0.000 0.982 234 E CA 0.856 57.174 56.400 -0.138 0.000 0.809 234 E CB -0.025 29.615 29.700 -0.100 0.000 0.756 234 E HN 0.353 nan 8.360 nan 0.000 0.459 235 A N 1.458 124.212 122.820 -0.110 0.000 1.908 235 A HA -0.177 4.143 4.320 0.000 0.000 0.218 235 A C 2.200 179.728 177.584 -0.094 0.000 1.181 235 A CA 1.118 53.098 52.037 -0.096 0.000 0.627 235 A CB -0.687 18.255 19.000 -0.096 0.000 0.818 235 A HN 0.133 nan 8.150 nan 0.000 0.445 236 L N -0.870 120.298 121.223 -0.092 0.000 2.083 236 L HA -0.163 4.177 4.340 0.000 0.000 0.209 236 L C 2.677 179.531 176.870 -0.027 0.000 1.083 236 L CA 1.226 56.037 54.840 -0.047 0.000 0.752 236 L CB -0.566 41.480 42.059 -0.022 0.000 0.899 236 L HN 0.356 nan 8.230 nan 0.000 0.433 237 E N 0.060 120.218 120.200 -0.071 0.000 2.077 237 E HA -0.264 4.086 4.350 0.000 0.000 0.193 237 E C 2.133 178.691 176.600 -0.070 0.000 0.989 237 E CA 1.347 57.712 56.400 -0.058 0.000 0.800 237 E CB -0.149 29.491 29.700 -0.100 0.000 0.746 237 E HN 0.445 nan 8.360 nan 0.000 0.452 238 M N -0.039 119.467 119.600 -0.156 0.000 2.086 238 M HA -0.211 4.269 4.480 0.000 0.000 0.261 238 M C 2.407 178.465 176.300 -0.404 0.000 1.067 238 M CA 1.516 56.608 55.300 -0.347 0.000 1.116 238 M CB -0.199 32.252 32.600 -0.248 0.000 1.348 238 M HN 0.184 nan 8.290 nan 0.000 0.407 239 C N -0.519 118.658 119.300 -0.205 0.000 2.413 239 C HA -0.226 4.234 4.460 0.000 0.000 0.276 239 C C 2.279 177.191 174.990 -0.130 0.000 1.236 239 C CA 1.037 59.957 59.018 -0.164 0.000 1.735 239 C CB -1.679 26.016 27.740 -0.076 0.000 2.031 239 C HN 0.888 nan 8.230 nan 0.000 0.474 240 W N 1.226 122.411 121.300 -0.192 0.000 2.335 240 W HA -0.186 4.474 4.660 0.000 0.000 0.311 240 W C 2.556 178.981 176.519 -0.157 0.000 1.213 240 W CA 1.614 58.877 57.345 -0.137 0.000 1.274 240 W CB -0.322 29.079 29.460 -0.098 0.000 1.148 240 W HN 0.295 nan 8.180 nan 0.000 0.498 241 Q N 0.364 120.237 119.800 0.120 0.000 2.030 241 Q HA -0.226 4.114 4.340 0.000 0.000 0.204 241 Q C 2.388 178.228 176.000 -0.268 0.000 0.986 241 Q CA 2.157 57.934 55.803 -0.044 0.000 0.843 241 Q CB -1.563 27.073 28.738 -0.169 0.000 0.904 241 Q HN 0.445 nan 8.270 nan 0.000 0.420 242 A N 1.402 123.923 122.820 -0.499 0.000 1.851 242 A HA -0.198 4.122 4.320 0.000 0.000 0.216 242 A C 2.132 179.642 177.584 -0.123 0.000 1.195 242 A CA 1.603 53.411 52.037 -0.381 0.000 0.622 242 A CB -0.698 18.020 19.000 -0.469 0.000 0.831 242 A HN 0.291 nan 8.150 nan 0.000 0.444 243 I N 0.370 120.807 120.570 -0.221 0.000 2.127 243 I HA -0.253 3.917 4.170 0.000 0.000 0.241 243 I C 2.232 178.176 176.117 -0.288 0.000 1.075 243 I CA 2.318 63.484 61.300 -0.224 0.000 1.334 243 I CB -1.645 36.185 38.000 -0.284 0.000 1.040 243 I HN 0.450 nan 8.210 nan 0.000 0.405 244 D N 0.702 120.782 120.400 -0.534 0.000 2.158 244 D HA -0.239 4.401 4.640 0.000 0.000 0.197 244 D C 1.960 178.128 176.300 -0.221 0.000 0.995 244 D CA 1.376 55.036 54.000 -0.567 0.000 0.846 244 D CB 0.011 40.140 40.800 -1.118 0.000 0.941 244 D HN 0.437 nan 8.370 nan 0.000 0.456 245 Q N -1.585 118.176 119.800 -0.065 0.000 2.320 245 Q HA 0.297 4.637 4.340 0.000 0.000 0.201 245 Q C 1.009 177.077 176.000 0.112 0.000 0.910 245 Q CA 0.438 56.303 55.803 0.104 0.000 0.946 245 Q CB 0.952 29.882 28.738 0.320 0.000 1.062 245 Q HN 0.381 nan 8.270 nan 0.000 0.503 246 G N 0.078 108.907 108.800 0.049 0.000 2.192 246 G HA2 -0.182 3.778 3.960 0.000 0.000 0.193 246 G HA3 -0.182 3.778 3.960 0.000 0.000 0.193 246 G C 0.227 175.144 174.900 0.028 0.000 0.999 246 G CA -0.310 44.794 45.100 0.006 0.000 0.659 246 G HN 0.462 nan 8.290 nan 0.000 0.503 247 A N 0.430 123.333 122.820 0.137 0.000 2.466 247 A HA 0.628 4.948 4.320 0.000 0.000 0.238 247 A C 1.416 179.016 177.584 0.025 0.000 1.074 247 A CA 1.214 53.333 52.037 0.137 0.000 0.774 247 A CB 0.389 19.521 19.000 0.219 0.000 1.015 247 A HN 0.984 nan 8.150 nan 0.000 0.498 248 S N 0.344 116.061 115.700 0.028 0.000 2.605 248 S HA 0.469 4.939 4.470 0.000 0.000 0.217 248 S C 0.728 175.407 174.600 0.132 0.000 0.958 248 S CA 0.502 58.721 58.200 0.032 0.000 0.919 248 S CB -0.460 62.699 63.200 -0.068 0.000 0.780 248 S HN 1.768 nan 8.310 nan 0.000 0.507 249 G N 0.622 109.461 108.800 0.064 0.000 2.369 249 G HA2 0.311 4.271 3.960 0.000 0.000 0.293 249 G HA3 0.311 4.271 3.960 0.000 0.000 0.293 249 G C -1.425 173.474 174.900 -0.001 0.000 1.301 249 G CA -0.292 44.813 45.100 0.008 0.000 0.913 249 G HN 0.711 nan 8.290 nan 0.000 0.540 250 V N -2.721 117.176 119.914 -0.029 0.000 2.914 250 V HA 0.892 5.012 4.120 0.000 0.000 0.314 250 V C -1.218 174.870 176.094 -0.011 0.000 1.084 250 V CA -0.664 61.621 62.300 -0.025 0.000 0.963 250 V CB 2.318 34.116 31.823 -0.041 0.000 1.025 250 V HN 0.791 nan 8.190 nan 0.000 0.432 251 D N 3.764 124.160 120.400 -0.007 0.000 2.551 251 D HA 0.368 5.008 4.640 0.000 0.000 0.294 251 D C 0.003 176.331 176.300 0.046 0.000 1.201 251 D CA -0.341 53.667 54.000 0.013 0.000 0.941 251 D CB 0.367 41.159 40.800 -0.014 0.000 0.995 251 D HN 0.571 nan 8.370 nan 0.000 0.502 252 M N 0.814 120.451 119.600 0.061 0.000 2.238 252 M HA 0.329 4.809 4.480 0.000 0.000 0.347 252 M C 1.173 177.558 176.300 0.142 0.000 1.173 252 M CA 0.152 55.491 55.300 0.065 0.000 1.147 252 M CB 1.489 34.111 32.600 0.037 0.000 1.547 252 M HN 0.376 nan 8.290 nan 0.000 0.455 253 G N 2.625 111.485 108.800 0.100 0.000 2.465 253 G HA2 0.132 4.092 3.960 0.000 0.000 0.178 253 G HA3 0.132 4.092 3.960 0.000 0.000 0.178 253 G C 1.254 175.662 174.900 -0.820 0.000 1.591 253 G CA -0.230 44.957 45.100 0.144 0.000 0.689 253 G HN 0.640 nan 8.290 nan 0.000 0.708 254 R N 0.908 120.932 120.500 -0.793 0.000 2.091 254 R HA -0.016 4.324 4.340 0.000 0.000 0.238 254 R C 1.914 177.856 176.300 -0.598 0.000 1.136 254 R CA 1.340 56.846 56.100 -0.991 0.000 0.959 254 R CB -0.342 29.733 30.300 -0.376 0.000 0.856 254 R HN 0.222 nan 8.270 nan 0.000 0.437 255 N N 0.475 118.987 118.700 -0.314 0.000 2.635 255 N HA -0.074 4.666 4.740 0.000 0.000 0.191 255 N C 1.365 176.776 175.510 -0.164 0.000 1.155 255 N CA 0.967 53.906 53.050 -0.185 0.000 0.927 255 N CB 0.209 38.630 38.487 -0.110 0.000 0.976 255 N HN 0.357 nan 8.380 nan 0.000 0.448 256 I N -0.823 119.608 120.570 -0.232 0.000 3.534 256 I HA -0.041 4.129 4.170 0.000 0.000 0.251 256 I C 1.440 177.520 176.117 -0.060 0.000 1.136 256 I CA 0.126 61.370 61.300 -0.093 0.000 1.475 256 I CB -0.220 37.778 38.000 -0.004 0.000 1.526 256 I HN -0.096 nan 8.210 nan 0.000 0.454 257 F N 1.018 120.976 119.950 0.015 0.000 2.604 257 F HA 0.102 4.629 4.527 0.000 0.000 0.298 257 F C 1.827 177.610 175.800 -0.029 0.000 1.131 257 F CA 0.518 58.507 58.000 -0.018 0.000 1.457 257 F CB -1.034 37.948 39.000 -0.029 0.000 1.095 257 F HN 0.039 nan 8.300 nan 0.000 0.574 258 Q N 0.470 120.226 119.800 -0.074 0.000 2.247 258 Q HA 0.162 4.503 4.340 0.000 0.000 0.204 258 Q C 0.609 176.602 176.000 -0.011 0.000 0.872 258 Q CA -0.202 55.602 55.803 0.002 0.000 0.951 258 Q CB 0.355 29.055 28.738 -0.062 0.000 1.099 258 Q HN 0.393 nan 8.270 nan 0.000 0.501 259 S N -0.055 115.642 115.700 -0.005 0.000 2.632 259 S HA 0.058 4.528 4.470 0.000 0.000 0.271 259 S C 0.530 175.137 174.600 0.012 0.000 1.260 259 S CA -0.615 57.604 58.200 0.032 0.000 1.010 259 S CB 0.878 64.122 63.200 0.073 0.000 0.965 259 S HN 0.117 nan 8.310 nan 0.000 0.534 260 D N 0.721 121.116 120.400 -0.009 0.000 2.347 260 D HA 0.038 4.678 4.640 0.000 0.000 0.215 260 D C -0.021 175.985 176.300 -0.491 0.000 0.976 260 D CA 0.957 54.817 54.000 -0.234 0.000 0.884 260 D CB -0.054 40.575 40.800 -0.284 0.000 0.915 260 D HN 0.576 nan 8.370 nan 0.000 0.526 261 H N -0.795 118.332 119.070 0.095 0.000 2.429 261 H HA 0.182 4.738 4.556 0.000 0.000 0.231 261 H C -1.821 173.567 175.328 0.099 0.000 1.416 261 H CA -1.289 54.796 56.048 0.062 0.000 1.443 261 H CB 1.619 31.375 29.762 -0.010 0.000 1.591 261 H HN -0.050 nan 8.280 nan 0.000 0.507 262 P HA -0.184 nan 4.420 nan 0.000 0.214 262 P C 1.860 179.191 177.300 0.051 0.000 1.163 262 P CA 0.824 63.972 63.100 0.079 0.000 0.889 262 P CB 0.484 32.208 31.700 0.041 0.000 0.790 263 V N 0.130 120.034 119.914 -0.017 0.000 2.332 263 V HA -0.278 3.842 4.120 0.000 0.000 0.248 263 V C 2.514 178.551 176.094 -0.096 0.000 1.055 263 V CA 2.281 64.482 62.300 -0.165 0.000 1.038 263 V CB -1.844 29.809 31.823 -0.285 0.000 0.651 263 V HN 0.110 nan 8.190 nan 0.000 0.450 264 A N -0.300 122.526 122.820 0.008 0.000 1.883 264 A HA -0.312 4.008 4.320 0.000 0.000 0.217 264 A C 2.196 179.906 177.584 0.211 0.000 1.186 264 A CA 2.592 54.666 52.037 0.062 0.000 0.624 264 A CB -0.620 18.360 19.000 -0.033 0.000 0.822 264 A HN 0.476 nan 8.150 nan 0.000 0.444 265 M N -0.277 119.497 119.600 0.291 0.000 2.108 265 M HA -0.142 4.338 4.480 0.000 0.000 0.261 265 M C 2.092 178.446 176.300 0.089 0.000 1.066 265 M CA 1.916 57.320 55.300 0.174 0.000 1.107 265 M CB -0.644 32.014 32.600 0.095 0.000 1.356 265 M HN 0.456 nan 8.290 nan 0.000 0.406 266 M N -0.583 119.061 119.600 0.073 0.000 2.080 266 M HA -0.263 4.217 4.480 0.000 0.000 0.260 266 M C 2.062 178.416 176.300 0.090 0.000 1.068 266 M CA 1.849 57.194 55.300 0.075 0.000 1.109 266 M CB -0.669 31.977 32.600 0.077 0.000 1.342 266 M HN 0.226 nan 8.290 nan 0.000 0.405 267 K N 0.396 120.839 120.400 0.073 0.000 2.103 267 K HA -0.113 4.207 4.320 0.000 0.000 0.207 267 K C 2.133 178.802 176.600 0.116 0.000 1.048 267 K CA 1.431 57.775 56.287 0.095 0.000 0.930 267 K CB -0.298 32.236 32.500 0.058 0.000 0.716 267 K HN 0.311 nan 8.250 nan 0.000 0.444 268 A N 1.141 124.029 122.820 0.113 0.000 1.845 268 A HA -0.134 4.186 4.320 0.000 0.000 0.215 268 A C 2.402 180.044 177.584 0.098 0.000 1.195 268 A CA 1.540 53.645 52.037 0.113 0.000 0.616 268 A CB -0.825 18.243 19.000 0.114 0.000 0.832 268 A HN 0.062 nan 8.150 nan 0.000 0.443 269 V N 0.508 120.465 119.914 0.072 0.000 2.380 269 V HA -0.328 3.792 4.120 0.000 0.000 0.251 269 V C 2.733 178.863 176.094 0.060 0.000 1.063 269 V CA 2.185 64.515 62.300 0.049 0.000 1.055 269 V CB -0.935 30.907 31.823 0.032 0.000 0.657 269 V HN 0.575 nan 8.190 nan 0.000 0.455 270 Q N -0.154 119.711 119.800 0.109 0.000 2.050 270 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 270 Q C 2.529 178.624 176.000 0.159 0.000 0.980 270 Q CA 1.942 57.843 55.803 0.164 0.000 0.840 270 Q CB -0.588 28.280 28.738 0.217 0.000 0.898 270 Q HN 0.665 nan 8.270 nan 0.000 0.424 271 A N 0.670 123.615 122.820 0.208 0.000 1.908 271 A HA -0.158 4.162 4.320 0.000 0.000 0.218 271 A C 2.444 180.138 177.584 0.183 0.000 1.181 271 A CA 1.785 53.988 52.037 0.276 0.000 0.627 271 A CB -0.766 18.359 19.000 0.209 0.000 0.818 271 A HN 0.216 nan 8.150 nan 0.000 0.445 272 V N -0.688 119.298 119.914 0.120 0.000 2.358 272 V HA -0.195 3.925 4.120 0.000 0.000 0.246 272 V C 2.546 178.632 176.094 -0.014 0.000 1.047 272 V CA 1.897 64.257 62.300 0.100 0.000 1.035 272 V CB -0.651 31.237 31.823 0.109 0.000 0.658 272 V HN 0.374 nan 8.190 nan 0.000 0.452 273 V N -0.571 119.286 119.914 -0.096 0.000 2.283 273 V HA -0.184 3.936 4.120 0.000 0.000 0.243 273 V C 2.331 178.213 176.094 -0.353 0.000 1.039 273 V CA 1.892 64.039 62.300 -0.255 0.000 1.016 273 V CB -0.740 30.871 31.823 -0.353 0.000 0.650 273 V HN 0.595 nan 8.190 nan 0.000 0.449 274 H N -1.167 117.771 119.070 -0.219 0.000 2.497 274 H HA 0.120 4.676 4.556 -0.000 0.000 0.282 274 H C 1.379 176.465 175.328 -0.404 0.000 1.003 274 H CA 1.108 56.923 56.048 -0.388 0.000 1.307 274 H CB 0.257 29.649 29.762 -0.618 0.000 1.437 274 H HN 0.528 nan 8.280 nan 0.000 0.544 275 H N -0.003 119.142 119.070 0.126 0.000 2.674 275 H HA 0.132 4.688 4.556 0.000 0.000 0.274 275 H C 0.238 175.610 175.328 0.074 0.000 1.121 275 H CA -0.318 55.786 56.048 0.094 0.000 1.132 275 H CB 0.499 30.318 29.762 0.094 0.000 1.606 275 H HN 0.138 nan 8.280 nan 0.000 0.558 276 N N 1.515 120.285 118.700 0.117 0.000 2.714 276 N HA -0.169 4.571 4.740 0.000 0.000 0.250 276 N C 0.037 175.662 175.510 0.193 0.000 1.117 276 N CA 0.693 53.805 53.050 0.105 0.000 0.719 276 N CB -0.646 37.892 38.487 0.086 0.000 1.081 276 N HN 0.469 nan 8.380 nan 0.000 0.557 277 E N 0.361 120.687 120.200 0.210 0.000 2.422 277 E HA 0.067 4.417 4.350 0.000 0.000 0.260 277 E C 0.976 177.766 176.600 0.316 0.000 1.108 277 E CA 0.405 56.936 56.400 0.217 0.000 0.943 277 E CB 0.475 30.286 29.700 0.184 0.000 0.961 277 E HN 0.428 nan 8.360 nan 0.000 0.443 278 T N -1.925 112.745 114.554 0.194 0.000 2.874 278 T HA 0.440 4.790 4.350 0.000 0.000 0.281 278 T C 1.237 175.915 174.700 -0.036 0.000 0.994 278 T CA -0.230 61.881 62.100 0.019 0.000 1.015 278 T CB 1.412 70.214 68.868 -0.109 0.000 1.028 278 T HN 0.383 nan 8.240 nan 0.000 0.523 279 A N 1.256 123.916 122.820 -0.267 0.000 1.883 279 A HA -0.111 4.209 4.320 0.000 0.000 0.217 279 A C 1.998 179.557 177.584 -0.041 0.000 1.186 279 A CA 1.894 53.854 52.037 -0.127 0.000 0.624 279 A CB -1.050 17.811 19.000 -0.232 0.000 0.822 279 A HN 0.907 nan 8.150 nan 0.000 0.444 280 D N -0.758 119.596 120.400 -0.076 0.000 2.077 280 D HA -0.103 4.537 4.640 0.000 0.000 0.196 280 D C 2.184 178.528 176.300 0.074 0.000 0.986 280 D CA 0.860 54.866 54.000 0.011 0.000 0.829 280 D CB -0.393 40.386 40.800 -0.035 0.000 0.983 280 D HN 0.116 nan 8.370 nan 0.000 0.453 281 R N 0.840 121.361 120.500 0.036 0.000 2.113 281 R HA -0.108 4.232 4.340 0.000 0.000 0.244 281 R C 2.152 178.498 176.300 0.077 0.000 1.142 281 R CA 1.351 57.481 56.100 0.051 0.000 0.953 281 R CB -1.029 29.298 30.300 0.046 0.000 0.860 281 R HN 0.199 nan 8.270 nan 0.000 0.438 282 A N -0.175 122.704 122.820 0.098 0.000 1.883 282 A HA -0.225 4.095 4.320 0.000 0.000 0.217 282 A C 2.121 179.797 177.584 0.153 0.000 1.186 282 A CA 1.471 53.580 52.037 0.120 0.000 0.624 282 A CB -0.912 18.163 19.000 0.125 0.000 0.822 282 A HN 0.438 nan 8.150 nan 0.000 0.444 283 Y N 1.046 121.368 120.300 0.037 0.000 2.256 283 Y HA -0.212 4.338 4.550 -0.000 0.000 0.288 283 Y C 2.151 178.124 175.900 0.122 0.000 1.155 283 Y CA 2.139 60.282 58.100 0.071 0.000 1.203 283 Y CB -0.276 38.194 38.460 0.017 0.000 0.980 283 Y HN 0.525 nan 8.280 nan 0.000 0.530 284 E N -0.632 119.582 120.200 0.023 0.000 2.152 284 E HA -0.158 4.192 4.350 0.000 0.000 0.192 284 E C 2.149 178.706 176.600 -0.072 0.000 0.983 284 E CA 0.603 56.964 56.400 -0.065 0.000 0.818 284 E CB -0.239 29.458 29.700 -0.006 0.000 0.758 284 E HN 0.337 nan 8.360 nan 0.000 0.467 285 L N 0.609 121.827 121.223 -0.008 0.000 2.131 285 L HA -0.192 4.148 4.340 0.000 0.000 0.210 285 L C 2.082 178.936 176.870 -0.025 0.000 1.092 285 L CA 1.771 56.609 54.840 -0.004 0.000 0.759 285 L CB -0.496 41.591 42.059 0.046 0.000 0.903 285 L HN 0.230 nan 8.230 nan 0.000 0.435 286 Y N 0.198 120.397 120.300 -0.168 0.000 2.286 286 Y HA -0.114 4.436 4.550 -0.000 0.000 0.293 286 Y C 2.363 178.070 175.900 -0.322 0.000 1.124 286 Y CA 1.322 59.291 58.100 -0.218 0.000 1.178 286 Y CB -0.150 38.187 38.460 -0.205 0.000 1.010 286 Y HN 0.096 nan 8.280 nan 0.000 0.536 287 L N 0.008 120.951 121.223 -0.467 0.000 2.291 287 L HA -0.112 4.228 4.340 0.000 0.000 0.214 287 L C 2.469 179.116 176.870 -0.372 0.000 1.120 287 L CA 1.219 55.753 54.840 -0.510 0.000 0.799 287 L CB -0.670 41.153 42.059 -0.394 0.000 0.925 287 L HN 0.334 nan 8.230 nan 0.000 0.446 288 S N -1.561 113.977 115.700 -0.270 0.000 2.461 288 S HA -0.005 4.465 4.470 0.000 0.000 0.228 288 S C 0.750 175.220 174.600 -0.216 0.000 1.005 288 S CA 0.143 58.225 58.200 -0.196 0.000 0.942 288 S CB 0.055 63.181 63.200 -0.124 0.000 0.776 288 S HN 0.370 nan 8.310 nan 0.000 0.514 289 E N 0.000 120.026 120.200 -0.291 0.000 2.725 289 E HA 0.000 4.350 4.350 0.000 0.000 0.291 289 E CA 0.000 56.225 56.400 -0.291 0.000 0.976 289 E CB 0.000 29.582 29.700 -0.197 0.000 0.812 289 E HN 0.000 nan 8.360 nan 0.000 0.440