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 1n93_1_X DATA FIRST_RESID 28 DATA SEQUENCE KLPGKFLQYT VGGSDPHPGI GHEKDIRQNA VALLDQSRRD MFHTVTPSLV DATA SEQUENCE FLCLLIPGLH AAFVHGGVPR ESYLSTPVTR GEQTVVKTAK FYGEKTTQRD DATA SEQUENCE LTELEISSIF SHCCSLLIGV VIGSSSKIKA GAEQIKKRFK TMMAALNRPS DATA SEQUENCE HGETATLLQM FNPHEAIDWI NGQPWVGSFV LSLLTTDFES PGKEFMDQIK DATA SEQUENCE LVASYAQMTT YTTIKEYLAE CMDATLTIPV VAYEIRDFLE VSAKLKEDHA DATA SEQUENCE DLFPFLGAIR HPDAIKLAPR SFPNLASAAF YWSKKENXXX XXXXXSTIQP DATA SEQUENCE GASVKETQLA RYRRREISRG EDGAELSGEI SAIMKMIGVT GLN 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 28 K HA 0.000 nan 4.320 nan 0.000 0.191 28 K C 0.000 176.608 176.600 0.013 0.000 0.988 28 K CA 0.000 56.294 56.287 0.011 0.000 0.838 28 K CB 0.000 32.507 32.500 0.011 0.000 1.064 29 L N 4.769 126.003 121.223 0.017 0.000 2.506 29 L HA 0.135 4.474 4.340 -0.000 0.000 0.281 29 L C -0.974 175.910 176.870 0.024 0.000 1.228 29 L CA -1.056 53.797 54.840 0.021 0.000 0.850 29 L CB 0.222 42.299 42.059 0.031 0.000 1.110 29 L HN 0.701 nan 8.230 nan 0.000 0.496 30 P HA -0.015 nan 4.420 nan 0.000 0.229 30 P C 0.914 178.236 177.300 0.036 0.000 1.160 30 P CA 1.180 64.295 63.100 0.025 0.000 0.777 30 P CB 0.430 32.142 31.700 0.021 0.000 0.814 31 G N -0.165 108.667 108.800 0.053 0.000 2.175 31 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 31 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 31 G C 0.174 175.131 174.900 0.096 0.000 0.982 31 G CA -0.217 44.924 45.100 0.069 0.000 0.641 31 G HN 0.370 nan 8.290 nan 0.000 0.527 32 K N -0.758 119.696 120.400 0.091 0.000 2.219 32 K HA 0.645 4.965 4.320 -0.000 0.000 0.258 32 K C -0.715 176.005 176.600 0.201 0.000 1.008 32 K CA -0.077 56.275 56.287 0.108 0.000 0.928 32 K CB 0.783 33.315 32.500 0.054 0.000 0.983 32 K HN 0.140 nan 8.250 nan 0.000 0.484 33 F N 0.903 120.845 119.950 -0.014 0.000 2.631 33 F HA 0.210 4.737 4.527 -0.000 0.000 0.308 33 F C -0.999 174.779 175.800 -0.037 0.000 1.097 33 F CA -1.266 56.719 58.000 -0.024 0.000 0.952 33 F CB 1.064 40.052 39.000 -0.020 0.000 1.307 33 F HN 0.273 nan 8.300 nan 0.000 0.450 34 L N 4.608 125.685 121.223 -0.243 0.000 2.578 34 L HA 0.116 4.456 4.340 -0.000 0.000 0.279 34 L C -0.498 176.379 176.870 0.010 0.000 1.227 34 L CA 0.652 55.404 54.840 -0.148 0.000 0.900 34 L CB 0.072 41.956 42.059 -0.292 0.000 1.144 34 L HN 0.444 nan 8.230 nan 0.000 0.496 35 Q N 3.987 123.779 119.800 -0.012 0.000 2.235 35 Q HA 0.248 4.588 4.340 -0.000 0.000 0.256 35 Q C -1.039 174.945 176.000 -0.027 0.000 0.951 35 Q CA -0.558 55.264 55.803 0.030 0.000 0.890 35 Q CB 1.190 29.967 28.738 0.064 0.000 1.279 35 Q HN 0.527 nan 8.270 nan 0.000 0.444 36 Y N 0.968 121.299 120.300 0.051 0.000 2.511 36 Y HA -0.008 4.542 4.550 0.000 0.000 0.332 36 Y C 1.382 177.296 175.900 0.024 0.000 1.177 36 Y CA 0.404 58.525 58.100 0.034 0.000 1.422 36 Y CB 0.486 38.963 38.460 0.029 0.000 1.271 36 Y HN 0.500 nan 8.280 nan 0.000 0.550 37 T N 0.040 114.703 114.554 0.183 0.000 2.824 37 T HA 0.560 4.910 4.350 -0.000 0.000 0.277 37 T C -0.278 174.496 174.700 0.124 0.000 0.975 37 T CA -0.860 61.310 62.100 0.117 0.000 0.966 37 T CB 1.067 69.981 68.868 0.076 0.000 1.054 37 T HN 0.545 nan 8.240 nan 0.000 0.533 38 V N -1.363 118.596 119.914 0.076 0.000 2.417 38 V HA 0.793 4.913 4.120 -0.000 0.000 0.291 38 V C 0.699 176.821 176.094 0.046 0.000 1.024 38 V CA 0.348 62.680 62.300 0.054 0.000 0.861 38 V CB -0.006 31.840 31.823 0.037 0.000 0.985 38 V HN 1.784 nan 8.190 nan 0.000 0.436 39 G N 2.986 111.810 108.800 0.040 0.000 2.488 39 G HA2 0.424 4.383 3.960 -0.000 0.000 0.237 39 G HA3 0.424 4.383 3.960 -0.000 0.000 0.237 39 G C 0.689 175.617 174.900 0.047 0.000 1.209 39 G CA 0.036 45.159 45.100 0.038 0.000 0.929 39 G HN 3.099 nan 8.290 nan 0.000 0.578 40 G N -2.241 106.588 108.800 0.047 0.000 3.067 40 G HA2 0.416 4.376 3.960 -0.000 0.000 0.686 40 G HA3 0.416 4.376 3.960 -0.000 0.000 0.686 40 G C -0.326 174.608 174.900 0.056 0.000 1.119 40 G CA 0.656 45.786 45.100 0.050 0.000 0.790 40 G HN 1.931 nan 8.290 nan 0.000 0.605 41 S N 2.400 118.139 115.700 0.066 0.000 2.452 41 S HA 0.578 5.048 4.470 -0.000 0.000 0.284 41 S C -0.001 174.620 174.600 0.035 0.000 1.171 41 S CA -0.682 57.568 58.200 0.083 0.000 1.064 41 S CB 0.847 64.126 63.200 0.131 0.000 0.967 41 S HN 0.558 nan 8.310 nan 0.000 0.484 42 D N 3.113 123.505 120.400 -0.013 0.000 2.299 42 D HA 0.409 5.049 4.640 -0.000 0.000 0.243 42 D C -2.578 173.475 176.300 -0.413 0.000 0.982 42 D CA -1.703 52.226 54.000 -0.119 0.000 0.924 42 D CB 0.988 41.763 40.800 -0.041 0.000 1.238 42 D HN 0.164 nan 8.370 nan 0.000 0.484 43 P HA 0.098 nan 4.420 nan 0.000 0.267 43 P C -0.796 176.172 177.300 -0.552 0.000 1.200 43 P CA 0.480 62.835 63.100 -1.241 0.000 0.772 43 P CB 0.265 31.660 31.700 -0.507 0.000 0.855 44 H N 0.142 118.935 119.070 -0.461 0.000 2.961 44 H HA 0.653 5.209 4.556 -0.000 0.000 0.371 44 H C -3.056 171.940 175.328 -0.553 0.000 1.190 44 H CA -2.835 52.989 56.048 -0.374 0.000 1.138 44 H CB 0.549 30.242 29.762 -0.114 0.000 1.816 44 H HN 0.126 nan 8.280 nan 0.000 0.551 45 P HA 0.461 nan 4.420 nan 0.000 0.279 45 P C -0.102 177.062 177.300 -0.227 0.000 1.282 45 P CA -0.246 62.464 63.100 -0.650 0.000 0.788 45 P CB 1.297 32.384 31.700 -1.022 0.000 1.139 46 G N -1.220 107.449 108.800 -0.219 0.000 2.708 46 G HA2 0.546 4.506 3.960 -0.000 0.000 0.289 46 G HA3 0.546 4.506 3.960 -0.000 0.000 0.289 46 G C -0.020 174.851 174.900 -0.050 0.000 1.416 46 G CA -0.853 44.213 45.100 -0.057 0.000 0.829 46 G HN 0.504 nan 8.290 nan 0.000 0.480 47 I N -2.039 118.566 120.570 0.059 0.000 4.154 47 I HA 0.545 4.715 4.170 -0.000 0.000 0.334 47 I C 1.051 177.340 176.117 0.287 0.000 1.371 47 I CA 0.248 61.633 61.300 0.142 0.000 1.110 47 I CB 0.147 38.156 38.000 0.015 0.000 1.085 47 I HN 1.191 nan 8.210 nan 0.000 0.398 48 G N 2.347 111.225 108.800 0.130 0.000 2.601 48 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.252 48 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.252 48 G C -0.601 174.202 174.900 -0.161 0.000 1.294 48 G CA -0.027 44.893 45.100 -0.300 0.000 0.912 48 G HN 0.552 nan 8.290 nan 0.000 0.574 49 H N 0.461 119.528 119.070 -0.005 0.000 2.479 49 H HA 0.394 4.950 4.556 -0.001 0.000 0.335 49 H C 1.294 176.453 175.328 -0.281 0.000 1.142 49 H CA 0.046 56.063 56.048 -0.052 0.000 1.234 49 H CB 1.610 31.337 29.762 -0.059 0.000 1.503 49 H HN 0.764 nan 8.280 nan 0.000 0.510 50 E N 2.273 122.221 120.200 -0.420 0.000 2.118 50 E HA -0.201 4.148 4.350 -0.000 0.000 0.195 50 E C 1.519 178.006 176.600 -0.189 0.000 0.992 50 E CA 1.647 57.726 56.400 -0.535 0.000 0.804 50 E CB 0.185 29.639 29.700 -0.410 0.000 0.741 50 E HN 0.617 nan 8.360 nan 0.000 0.458 51 K N -0.465 119.883 120.400 -0.087 0.000 2.362 51 K HA -0.106 4.214 4.320 -0.000 0.000 0.200 51 K C 0.583 177.166 176.600 -0.028 0.000 1.046 51 K CA 1.446 57.703 56.287 -0.049 0.000 0.952 51 K CB 0.260 32.735 32.500 -0.042 0.000 0.753 51 K HN 0.025 nan 8.250 nan 0.000 0.466 52 D N 0.748 121.149 120.400 0.002 0.000 2.369 52 D HA 0.169 4.808 4.640 -0.000 0.000 0.211 52 D C 1.536 177.863 176.300 0.045 0.000 1.077 52 D CA -0.057 53.965 54.000 0.037 0.000 0.842 52 D CB 0.157 41.046 40.800 0.148 0.000 0.947 52 D HN 0.199 nan 8.370 nan 0.000 0.509 53 I N 0.709 121.292 120.570 0.021 0.000 2.118 53 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 53 I C 2.616 178.794 176.117 0.102 0.000 1.070 53 I CA 1.260 62.604 61.300 0.073 0.000 1.327 53 I CB -0.053 37.982 38.000 0.057 0.000 1.034 53 I HN -0.061 nan 8.210 nan 0.000 0.405 54 R N 0.441 120.979 120.500 0.064 0.000 2.081 54 R HA -0.229 4.111 4.340 -0.000 0.000 0.235 54 R C 2.379 178.718 176.300 0.065 0.000 1.131 54 R CA 1.700 57.841 56.100 0.068 0.000 0.960 54 R CB -0.188 30.132 30.300 0.033 0.000 0.856 54 R HN 0.390 nan 8.270 nan 0.000 0.436 55 Q N -0.036 119.773 119.800 0.015 0.000 2.119 55 Q HA -0.144 4.196 4.340 -0.000 0.000 0.201 55 Q C 1.563 177.638 176.000 0.126 0.000 0.972 55 Q CA 1.527 57.316 55.803 -0.022 0.000 0.847 55 Q CB 0.083 28.659 28.738 -0.269 0.000 0.903 55 Q HN 0.340 nan 8.270 nan 0.000 0.433 56 N N 0.277 119.097 118.700 0.200 0.000 2.120 56 N HA -0.146 4.594 4.740 -0.000 0.000 0.188 56 N C 1.567 177.208 175.510 0.218 0.000 1.024 56 N CA 1.405 54.616 53.050 0.268 0.000 0.852 56 N CB -0.410 38.245 38.487 0.279 0.000 1.003 56 N HN 0.341 nan 8.380 nan 0.000 0.424 57 A N 0.801 123.755 122.820 0.223 0.000 1.877 57 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 57 A C 2.557 180.335 177.584 0.323 0.000 1.186 57 A CA 1.366 53.610 52.037 0.345 0.000 0.620 57 A CB -0.882 18.345 19.000 0.379 0.000 0.822 57 A HN 0.098 nan 8.150 nan 0.000 0.443 58 V N -0.050 119.982 119.914 0.196 0.000 2.287 58 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 58 V C 3.073 179.255 176.094 0.147 0.000 1.053 58 V CA 2.093 64.475 62.300 0.138 0.000 1.027 58 V CB -1.252 30.619 31.823 0.081 0.000 0.646 58 V HN 0.631 nan 8.190 nan 0.000 0.447 59 A N -0.454 122.465 122.820 0.165 0.000 1.902 59 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 59 A C 2.050 179.723 177.584 0.148 0.000 1.181 59 A CA 1.684 53.821 52.037 0.167 0.000 0.623 59 A CB -0.507 18.629 19.000 0.226 0.000 0.818 59 A HN 0.540 nan 8.150 nan 0.000 0.443 60 L N -0.291 121.022 121.223 0.150 0.000 2.599 60 L HA 0.107 4.447 4.340 -0.000 0.000 0.230 60 L C 1.640 178.620 176.870 0.183 0.000 1.141 60 L CA -0.132 54.756 54.840 0.079 0.000 0.877 60 L CB -0.185 41.806 42.059 -0.114 0.000 1.009 60 L HN 0.336 nan 8.230 nan 0.000 0.447 61 L N -0.471 120.890 121.223 0.230 0.000 2.376 61 L HA -0.081 4.258 4.340 -0.000 0.000 0.219 61 L C 0.559 177.477 176.870 0.079 0.000 1.133 61 L CA 0.507 55.451 54.840 0.173 0.000 0.816 61 L CB -0.215 41.903 42.059 0.098 0.000 0.933 61 L HN 0.249 nan 8.230 nan 0.000 0.449 62 D N -1.141 119.294 120.400 0.058 0.000 2.249 62 D HA 0.050 4.690 4.640 -0.000 0.000 0.246 62 D C 0.944 177.235 176.300 -0.014 0.000 1.114 62 D CA -0.278 53.737 54.000 0.025 0.000 0.854 62 D CB 1.452 42.274 40.800 0.036 0.000 1.132 62 D HN -0.133 nan 8.370 nan 0.000 0.461 63 Q N 2.348 122.129 119.800 -0.030 0.000 2.096 63 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 63 Q C 1.708 177.670 176.000 -0.064 0.000 0.982 63 Q CA 2.283 58.046 55.803 -0.066 0.000 0.850 63 Q CB -0.273 28.441 28.738 -0.040 0.000 0.901 63 Q HN 0.554 nan 8.270 nan 0.000 0.422 64 S N -0.886 114.791 115.700 -0.038 0.000 2.399 64 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 64 S C 1.958 176.529 174.600 -0.049 0.000 1.022 64 S CA 1.032 59.206 58.200 -0.043 0.000 0.983 64 S CB -0.312 62.872 63.200 -0.028 0.000 0.803 64 S HN 0.343 nan 8.310 nan 0.000 0.480 65 R N 1.514 122.006 120.500 -0.013 0.000 2.073 65 R HA 0.197 4.537 4.340 -0.000 0.000 0.229 65 R C 2.630 178.955 176.300 0.041 0.000 1.120 65 R CA 1.210 57.332 56.100 0.036 0.000 0.967 65 R CB -0.349 30.017 30.300 0.111 0.000 0.862 65 R HN 0.425 nan 8.270 nan 0.000 0.436 66 R N 0.329 120.812 120.500 -0.028 0.000 2.105 66 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 66 R C 1.362 177.597 176.300 -0.109 0.000 1.135 66 R CA 1.575 57.617 56.100 -0.097 0.000 0.967 66 R CB -0.390 29.718 30.300 -0.321 0.000 0.861 66 R HN 0.300 nan 8.270 nan 0.000 0.442 67 D N 0.471 120.792 120.400 -0.131 0.000 2.311 67 D HA -0.145 4.495 4.640 -0.000 0.000 0.212 67 D C 1.634 177.804 176.300 -0.217 0.000 0.972 67 D CA 1.177 55.091 54.000 -0.143 0.000 0.887 67 D CB -0.052 40.680 40.800 -0.114 0.000 0.915 67 D HN 0.295 nan 8.370 nan 0.000 0.497 68 M N -0.880 118.507 119.600 -0.354 0.000 2.562 68 M HA 0.027 4.507 4.480 -0.000 0.000 0.257 68 M C -0.174 175.581 176.300 -0.908 0.000 1.099 68 M CA 0.661 55.554 55.300 -0.679 0.000 1.099 68 M CB 0.232 32.257 32.600 -0.958 0.000 1.427 68 M HN -0.174 nan 8.290 nan 0.000 0.489 69 F N -2.153 117.728 119.950 -0.115 0.000 2.611 69 F HA 0.368 4.895 4.527 -0.000 0.000 0.324 69 F C 0.588 176.324 175.800 -0.106 0.000 1.061 69 F CA -1.748 56.179 58.000 -0.121 0.000 0.954 69 F CB 0.257 39.110 39.000 -0.245 0.000 1.301 69 F HN -0.115 nan 8.300 nan 0.000 0.482 70 H N 0.841 119.941 119.070 0.051 0.000 3.152 70 H HA -0.069 4.487 4.556 -0.000 0.000 0.319 70 H C 0.903 176.177 175.328 -0.089 0.000 0.994 70 H CA 1.290 57.310 56.048 -0.046 0.000 1.370 70 H CB 1.025 30.733 29.762 -0.090 0.000 1.322 70 H HN 0.712 nan 8.280 nan 0.000 0.590 71 T N 4.301 118.736 114.554 -0.198 0.000 2.881 71 T HA -0.087 4.262 4.350 -0.000 0.000 0.270 71 T C 2.164 176.929 174.700 0.108 0.000 1.068 71 T CA 1.166 63.242 62.100 -0.040 0.000 1.131 71 T CB 0.079 68.897 68.868 -0.083 0.000 0.871 71 T HN 0.422 nan 8.240 nan 0.000 0.479 72 V N 1.134 121.161 119.914 0.189 0.000 2.788 72 V HA -0.091 4.029 4.120 -0.000 0.000 0.251 72 V C 2.654 178.664 176.094 -0.139 0.000 1.068 72 V CA 1.359 63.664 62.300 0.008 0.000 1.090 72 V CB -0.882 30.812 31.823 -0.214 0.000 0.710 72 V HN 0.477 nan 8.190 nan 0.000 0.467 73 T N 1.098 115.527 114.554 -0.208 0.000 2.635 73 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 73 T C -0.077 174.380 174.700 -0.405 0.000 1.040 73 T CA 2.336 64.193 62.100 -0.404 0.000 1.156 73 T CB -1.197 67.321 68.868 -0.584 0.000 0.863 73 T HN 0.451 nan 8.240 nan 0.000 0.430 74 P HA 0.031 nan 4.420 nan 0.000 0.218 74 P C 1.655 178.620 177.300 -0.558 0.000 1.149 74 P CA 0.951 63.690 63.100 -0.602 0.000 0.817 74 P CB -0.112 31.226 31.700 -0.603 0.000 0.785 75 S N -0.577 115.122 115.700 -0.002 0.000 2.383 75 S HA -0.070 4.400 4.470 -0.000 0.000 0.227 75 S C 1.795 176.485 174.600 0.151 0.000 1.026 75 S CA 1.054 59.400 58.200 0.243 0.000 0.981 75 S CB -1.039 62.345 63.200 0.307 0.000 0.818 75 S HN 0.126 nan 8.310 nan 0.000 0.472 76 L N 0.846 122.064 121.223 -0.008 0.000 2.056 76 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 76 L C 2.323 179.266 176.870 0.121 0.000 1.078 76 L CA 0.764 55.615 54.840 0.018 0.000 0.749 76 L CB -0.810 41.124 42.059 -0.208 0.000 0.901 76 L HN 0.183 nan 8.230 nan 0.000 0.433 77 V N -0.237 119.666 119.914 -0.018 0.000 2.343 77 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 77 V C 2.416 178.626 176.094 0.193 0.000 1.051 77 V CA 1.822 64.155 62.300 0.054 0.000 1.036 77 V CB -0.642 31.135 31.823 -0.076 0.000 0.654 77 V HN 0.201 nan 8.190 nan 0.000 0.451 78 F N -0.157 119.900 119.950 0.179 0.000 2.171 78 F HA -0.116 4.410 4.527 -0.001 0.000 0.300 78 F C 2.163 178.081 175.800 0.197 0.000 1.090 78 F CA 0.843 58.957 58.000 0.189 0.000 1.293 78 F CB -1.186 37.947 39.000 0.222 0.000 1.013 78 F HN 0.085 nan 8.300 nan 0.000 0.486 79 L N -1.369 120.099 121.223 0.409 0.000 2.083 79 L HA -0.261 4.078 4.340 -0.000 0.000 0.209 79 L C 2.475 179.486 176.870 0.236 0.000 1.083 79 L CA 1.011 56.048 54.840 0.328 0.000 0.752 79 L CB -0.804 41.515 42.059 0.432 0.000 0.899 79 L HN 0.191 nan 8.230 nan 0.000 0.433 80 C N -0.681 118.780 119.300 0.269 0.000 2.435 80 C HA -0.128 4.331 4.460 -0.000 0.000 0.279 80 C C 2.681 177.768 174.990 0.161 0.000 1.321 80 C CA 0.339 59.478 59.018 0.202 0.000 1.752 80 C CB -0.636 27.279 27.740 0.292 0.000 1.959 80 C HN 0.471 nan 8.230 nan 0.000 0.500 81 L N 0.320 121.662 121.223 0.198 0.000 2.072 81 L HA -0.004 4.336 4.340 -0.000 0.000 0.205 81 L C 2.222 179.166 176.870 0.124 0.000 1.079 81 L CA 1.548 56.489 54.840 0.168 0.000 0.752 81 L CB -0.700 41.494 42.059 0.225 0.000 0.906 81 L HN 0.221 nan 8.230 nan 0.000 0.436 82 L N -0.330 120.962 121.223 0.115 0.000 2.046 82 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 82 L C 0.593 177.416 176.870 -0.078 0.000 1.077 82 L CA 1.624 56.465 54.840 0.002 0.000 0.747 82 L CB -0.061 41.939 42.059 -0.098 0.000 0.896 82 L HN 0.171 nan 8.230 nan 0.000 0.432 83 I N 0.294 120.845 120.570 -0.031 0.000 2.495 83 I HA 0.269 4.439 4.170 -0.000 0.000 0.277 83 I C -2.261 173.878 176.117 0.036 0.000 1.045 83 I CA -1.923 59.365 61.300 -0.021 0.000 1.135 83 I CB 1.119 39.099 38.000 -0.033 0.000 1.241 83 I HN -0.066 nan 8.210 nan 0.000 0.469 84 P HA 0.050 nan 4.420 nan 0.000 0.264 84 P C 1.012 178.338 177.300 0.043 0.000 1.183 84 P CA 0.945 64.074 63.100 0.049 0.000 0.763 84 P CB 0.657 32.387 31.700 0.050 0.000 0.807 85 G N 1.958 110.772 108.800 0.024 0.000 2.258 85 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.233 85 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.233 85 G C 0.703 175.576 174.900 -0.046 0.000 1.006 85 G CA 0.243 45.344 45.100 0.002 0.000 0.620 85 G HN 0.546 nan 8.290 nan 0.000 0.511 86 L N 1.052 122.223 121.223 -0.086 0.000 2.093 86 L HA 0.172 4.512 4.340 -0.000 0.000 0.208 86 L C 2.317 178.950 176.870 -0.396 0.000 1.085 86 L CA 2.792 57.447 54.840 -0.309 0.000 0.755 86 L CB -0.646 41.197 42.059 -0.360 0.000 0.904 86 L HN 0.507 nan 8.230 nan 0.000 0.435 87 H N -0.148 118.805 119.070 -0.195 0.000 2.289 87 H HA -0.196 4.359 4.556 -0.001 0.000 0.296 87 H C 1.921 177.230 175.328 -0.031 0.000 1.091 87 H CA 1.909 57.930 56.048 -0.044 0.000 1.274 87 H CB 0.131 29.911 29.762 0.029 0.000 1.364 87 H HN 0.437 nan 8.280 nan 0.000 0.490 88 A N 0.971 123.856 122.820 0.109 0.000 1.933 88 A HA -0.077 4.243 4.320 -0.000 0.000 0.218 88 A C 2.740 180.305 177.584 -0.032 0.000 1.175 88 A CA 1.807 53.879 52.037 0.059 0.000 0.628 88 A CB -0.969 18.061 19.000 0.050 0.000 0.814 88 A HN 0.590 nan 8.150 nan 0.000 0.444 89 A N -0.878 121.870 122.820 -0.120 0.000 1.902 89 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 89 A C 1.910 179.384 177.584 -0.183 0.000 1.181 89 A CA 1.552 53.498 52.037 -0.151 0.000 0.623 89 A CB -0.704 18.163 19.000 -0.223 0.000 0.818 89 A HN 0.417 nan 8.150 nan 0.000 0.443 90 F N 0.101 119.835 119.950 -0.359 0.000 2.102 90 F HA -0.137 4.389 4.527 -0.000 0.000 0.298 90 F C 2.586 178.161 175.800 -0.374 0.000 1.105 90 F CA 0.863 58.543 58.000 -0.534 0.000 1.239 90 F CB -1.183 37.542 39.000 -0.458 0.000 0.991 90 F HN 0.024 nan 8.300 nan 0.000 0.474 91 V N -0.370 119.497 119.914 -0.079 0.000 2.324 91 V HA -0.350 3.769 4.120 -0.000 0.000 0.250 91 V C 2.389 178.474 176.094 -0.015 0.000 1.060 91 V CA 2.436 64.701 62.300 -0.059 0.000 1.042 91 V CB -0.922 30.888 31.823 -0.021 0.000 0.650 91 V HN 0.379 nan 8.190 nan 0.000 0.450 92 H N 0.734 119.751 119.070 -0.088 0.000 2.387 92 H HA -0.067 4.489 4.556 -0.000 0.000 0.299 92 H C 2.122 177.404 175.328 -0.076 0.000 1.090 92 H CA 1.696 57.705 56.048 -0.066 0.000 1.332 92 H CB -0.511 29.214 29.762 -0.061 0.000 1.386 92 H HN 0.386 nan 8.280 nan 0.000 0.516 93 G N -1.544 107.134 108.800 -0.203 0.000 2.679 93 G HA2 0.117 4.077 3.960 -0.000 0.000 0.212 93 G HA3 0.117 4.077 3.960 -0.000 0.000 0.212 93 G C 1.173 176.037 174.900 -0.059 0.000 1.137 93 G CA 0.547 45.489 45.100 -0.264 0.000 0.787 93 G HN 0.825 nan 8.290 nan 0.000 0.534 94 G N -1.411 107.346 108.800 -0.072 0.000 2.144 94 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 94 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 94 G C 0.220 175.134 174.900 0.024 0.000 0.988 94 G CA -0.047 45.048 45.100 -0.008 0.000 0.659 94 G HN 0.704 nan 8.290 nan 0.000 0.522 95 V N 2.306 122.226 119.914 0.010 0.000 2.485 95 V HA 0.325 4.445 4.120 -0.000 0.000 0.287 95 V C -1.109 174.946 176.094 -0.065 0.000 1.022 95 V CA -0.818 61.495 62.300 0.021 0.000 1.067 95 V CB 0.786 32.562 31.823 -0.077 0.000 0.967 95 V HN 0.212 nan 8.190 nan 0.000 0.479 96 P HA 0.255 nan 4.420 nan 0.000 0.271 96 P C 0.546 177.809 177.300 -0.061 0.000 1.218 96 P CA -0.270 62.754 63.100 -0.126 0.000 0.780 96 P CB 0.694 32.199 31.700 -0.325 0.000 0.901 97 R N 0.408 120.889 120.500 -0.032 0.000 2.090 97 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 97 R C 0.203 176.500 176.300 -0.004 0.000 1.110 97 R CA 1.051 57.121 56.100 -0.049 0.000 0.973 97 R CB -0.200 30.035 30.300 -0.107 0.000 0.869 97 R HN 0.580 nan 8.270 nan 0.000 0.440 98 E N 0.724 120.965 120.200 0.068 0.000 2.313 98 E HA 0.107 4.457 4.350 -0.000 0.000 0.276 98 E C -0.740 176.037 176.600 0.295 0.000 1.031 98 E CA -0.029 56.465 56.400 0.156 0.000 0.857 98 E CB 1.592 31.394 29.700 0.170 0.000 1.040 98 E HN -0.106 nan 8.360 nan 0.000 0.408 99 S N 2.622 118.497 115.700 0.293 0.000 2.508 99 S HA 0.295 4.764 4.470 -0.000 0.000 0.284 99 S C -0.780 173.934 174.600 0.191 0.000 1.192 99 S CA -0.659 57.652 58.200 0.184 0.000 1.070 99 S CB 0.209 63.367 63.200 -0.070 0.000 1.004 99 S HN 0.355 nan 8.310 nan 0.000 0.493 100 Y N 3.242 123.491 120.300 -0.085 0.000 2.578 100 Y HA 0.184 4.734 4.550 -0.001 0.000 0.339 100 Y C 0.617 176.571 175.900 0.090 0.000 1.231 100 Y CA 0.239 58.306 58.100 -0.054 0.000 1.461 100 Y CB 0.312 38.702 38.460 -0.116 0.000 1.323 100 Y HN 0.511 nan 8.280 nan 0.000 0.590 101 L N 2.236 123.513 121.223 0.090 0.000 2.375 101 L HA 0.144 4.484 4.340 -0.000 0.000 0.271 101 L C 1.364 178.234 176.870 -0.001 0.000 1.107 101 L CA -0.184 54.662 54.840 0.010 0.000 0.806 101 L CB 1.007 43.019 42.059 -0.078 0.000 1.146 101 L HN 0.717 nan 8.230 nan 0.000 0.447 102 S N 0.123 115.765 115.700 -0.096 0.000 2.370 102 S HA -0.099 4.370 4.470 -0.000 0.000 0.226 102 S C 0.573 175.132 174.600 -0.068 0.000 1.033 102 S CA 1.567 59.714 58.200 -0.087 0.000 1.011 102 S CB -0.143 62.970 63.200 -0.145 0.000 0.852 102 S HN 0.846 nan 8.310 nan 0.000 0.457 103 T N 1.013 115.510 114.554 -0.095 0.000 2.879 103 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 103 T C -3.137 171.520 174.700 -0.071 0.000 0.993 103 T CA -2.012 60.046 62.100 -0.069 0.000 0.975 103 T CB 1.758 70.584 68.868 -0.070 0.000 0.981 103 T HN -0.154 nan 8.240 nan 0.000 0.439 104 P HA 0.286 nan 4.420 nan 0.000 0.267 104 P C -0.534 176.733 177.300 -0.055 0.000 1.201 104 P CA -0.526 62.539 63.100 -0.059 0.000 0.775 104 P CB 0.357 32.032 31.700 -0.041 0.000 0.854 105 V N -1.659 118.223 119.914 -0.054 0.000 2.656 105 V HA 0.531 4.651 4.120 -0.000 0.000 0.307 105 V C 0.006 176.079 176.094 -0.036 0.000 1.051 105 V CA -0.567 61.706 62.300 -0.045 0.000 0.893 105 V CB 1.640 33.435 31.823 -0.047 0.000 0.999 105 V HN 0.480 nan 8.190 nan 0.000 0.426 106 T N 1.941 116.477 114.554 -0.029 0.000 3.389 106 T HA 0.418 4.768 4.350 -0.000 0.000 0.238 106 T C 0.640 175.328 174.700 -0.020 0.000 1.178 106 T CA 0.277 62.364 62.100 -0.023 0.000 1.117 106 T CB -0.544 68.313 68.868 -0.019 0.000 1.177 106 T HN 1.210 nan 8.240 nan 0.000 0.653 107 R N 0.967 121.454 120.500 -0.022 0.000 2.408 107 R HA 0.631 4.971 4.340 -0.000 0.000 0.308 107 R C 1.134 177.425 176.300 -0.015 0.000 1.210 107 R CA -0.239 55.850 56.100 -0.018 0.000 1.115 107 R CB -0.973 29.315 30.300 -0.019 0.000 1.127 107 R HN 0.884 nan 8.270 nan 0.000 0.523 108 G N -0.899 107.894 108.800 -0.012 0.000 2.157 108 G HA2 0.343 4.303 3.960 -0.000 0.000 0.114 108 G HA3 0.343 4.303 3.960 -0.000 0.000 0.114 108 G C 0.731 175.626 174.900 -0.009 0.000 1.041 108 G CA 0.785 45.879 45.100 -0.009 0.000 0.714 108 G HN 2.026 nan 8.290 nan 0.000 0.492 109 E N -2.276 117.919 120.200 -0.009 0.000 3.760 109 E HA -0.337 4.013 4.350 -0.000 0.000 0.317 109 E C 0.704 177.299 176.600 -0.008 0.000 0.730 109 E CA 2.538 58.933 56.400 -0.008 0.000 1.106 109 E CB -1.934 27.762 29.700 -0.006 0.000 1.574 109 E HN 1.166 nan 8.360 nan 0.000 0.451 110 Q N -0.356 119.438 119.800 -0.010 0.000 2.266 110 Q HA 0.607 4.946 4.340 -0.000 0.000 0.261 110 Q C -0.249 175.740 176.000 -0.017 0.000 0.985 110 Q CA -0.202 55.594 55.803 -0.012 0.000 0.873 110 Q CB 1.813 30.545 28.738 -0.011 0.000 1.306 110 Q HN 0.354 nan 8.270 nan 0.000 0.447 111 T N 1.494 116.036 114.554 -0.019 0.000 2.733 111 T HA 0.378 4.728 4.350 -0.000 0.000 0.294 111 T C -0.180 174.495 174.700 -0.042 0.000 0.956 111 T CA -0.346 61.737 62.100 -0.027 0.000 0.987 111 T CB 0.538 69.393 68.868 -0.022 0.000 0.920 111 T HN 0.191 nan 8.240 nan 0.000 0.470 112 V N 5.351 125.234 119.914 -0.052 0.000 2.370 112 V HA 0.249 4.369 4.120 -0.000 0.000 0.279 112 V C 1.151 177.178 176.094 -0.113 0.000 1.029 112 V CA -0.416 61.840 62.300 -0.073 0.000 0.870 112 V CB 1.282 33.072 31.823 -0.056 0.000 0.984 112 V HN 0.849 nan 8.190 nan 0.000 0.451 113 V N 1.783 121.582 119.914 -0.191 0.000 3.605 113 V HA 0.432 4.552 4.120 -0.000 0.000 0.284 113 V C 0.355 176.146 176.094 -0.505 0.000 1.386 113 V CA 0.366 62.473 62.300 -0.322 0.000 1.053 113 V CB -0.470 31.114 31.823 -0.399 0.000 0.857 113 V HN 0.886 nan 8.190 nan 0.000 0.436 114 K N -0.474 119.716 120.400 -0.351 0.000 2.556 114 K HA 0.727 5.047 4.320 -0.000 0.000 0.274 114 K C -1.207 175.361 176.600 -0.053 0.000 0.966 114 K CA -0.238 55.899 56.287 -0.250 0.000 0.865 114 K CB 2.273 34.546 32.500 -0.378 0.000 1.444 114 K HN 0.022 nan 8.250 nan 0.000 0.433 115 T N -0.941 113.648 114.554 0.059 0.000 2.889 115 T HA 0.568 4.918 4.350 -0.000 0.000 0.315 115 T C -0.928 173.782 174.700 0.015 0.000 1.291 115 T CA -0.105 62.023 62.100 0.046 0.000 1.028 115 T CB 1.762 70.680 68.868 0.082 0.000 1.235 115 T HN 0.727 nan 8.240 nan 0.000 0.491 116 A N 2.977 125.702 122.820 -0.159 0.000 2.379 116 A HA 0.442 4.762 4.320 -0.000 0.000 0.236 116 A C 0.455 177.534 177.584 -0.841 0.000 1.272 116 A CA -0.059 51.722 52.037 -0.426 0.000 0.886 116 A CB -0.345 18.404 19.000 -0.418 0.000 0.962 116 A HN 0.708 nan 8.150 nan 0.000 0.504 117 K N -1.454 118.470 120.400 -0.794 0.000 2.443 117 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 117 K C -1.271 174.820 176.600 -0.848 0.000 0.933 117 K CA -0.653 55.051 56.287 -0.971 0.000 0.792 117 K CB 1.073 33.165 32.500 -0.681 0.000 1.185 117 K HN -0.112 nan 8.250 nan 0.000 0.425 118 F N 0.797 120.461 119.950 -0.475 0.000 2.706 118 F HA 0.208 4.734 4.527 -0.001 0.000 0.313 118 F C -0.021 175.704 175.800 -0.126 0.000 1.096 118 F CA -0.931 56.788 58.000 -0.468 0.000 1.219 118 F CB -0.340 38.239 39.000 -0.702 0.000 1.051 118 F HN 0.504 nan 8.300 nan 0.000 0.568 119 Y N -0.464 119.890 120.300 0.090 0.000 2.403 119 Y HA 0.822 5.371 4.550 -0.001 0.000 0.323 119 Y C 0.557 176.514 175.900 0.095 0.000 1.226 119 Y CA -2.392 55.765 58.100 0.094 0.000 1.235 119 Y CB 0.092 38.578 38.460 0.045 0.000 1.248 119 Y HN -0.032 nan 8.280 nan 0.000 0.489 120 G N 0.386 109.355 108.800 0.282 0.000 2.476 120 G HA2 0.186 4.145 3.960 -0.000 0.000 0.286 120 G HA3 0.186 4.145 3.960 -0.000 0.000 0.286 120 G C 0.411 175.430 174.900 0.198 0.000 1.177 120 G CA -0.278 44.925 45.100 0.172 0.000 0.870 120 G HN 0.995 nan 8.290 nan 0.000 0.528 121 E N 0.735 121.003 120.200 0.114 0.000 2.108 121 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 121 E C 1.274 177.932 176.600 0.097 0.000 1.022 121 E CA 1.306 57.765 56.400 0.099 0.000 0.823 121 E CB -0.074 29.659 29.700 0.055 0.000 0.744 121 E HN 0.405 nan 8.360 nan 0.000 0.456 122 K N 1.238 121.686 120.400 0.081 0.000 2.163 122 K HA -0.007 4.313 4.320 -0.000 0.000 0.267 122 K C -0.978 175.669 176.600 0.078 0.000 1.098 122 K CA 0.453 56.779 56.287 0.065 0.000 1.062 122 K CB 0.115 32.646 32.500 0.051 0.000 1.033 122 K HN -0.068 nan 8.250 nan 0.000 0.396 123 T N 3.693 118.285 114.554 0.064 0.000 3.273 123 T HA 0.053 4.403 4.350 -0.000 0.000 0.242 123 T C -0.323 174.379 174.700 0.002 0.000 1.228 123 T CA -0.303 61.820 62.100 0.038 0.000 1.173 123 T CB 0.106 68.989 68.868 0.025 0.000 1.134 123 T HN 0.431 nan 8.240 nan 0.000 0.635 124 T N 2.907 117.469 114.554 0.014 0.000 4.309 124 T HA 0.109 4.459 4.350 -0.000 0.000 0.242 124 T C 0.708 175.405 174.700 -0.005 0.000 1.142 124 T CA -0.256 61.847 62.100 0.005 0.000 1.042 124 T CB -0.341 68.535 68.868 0.014 0.000 1.366 124 T HN 0.468 nan 8.240 nan 0.000 0.942 125 Q N 3.007 122.791 119.800 -0.027 0.000 2.262 125 Q HA 0.071 4.410 4.340 -0.000 0.000 0.298 125 Q C 0.775 176.763 176.000 -0.020 0.000 1.083 125 Q CA 0.414 56.194 55.803 -0.039 0.000 0.962 125 Q CB 0.491 29.189 28.738 -0.068 0.000 1.104 125 Q HN 0.645 nan 8.270 nan 0.000 0.376 126 R N 1.007 121.501 120.500 -0.010 0.000 2.902 126 R HA 0.529 4.869 4.340 -0.000 0.000 0.258 126 R C -0.875 175.424 176.300 -0.003 0.000 1.071 126 R CA -1.000 55.097 56.100 -0.004 0.000 1.024 126 R CB 1.116 31.418 30.300 0.003 0.000 1.184 126 R HN 0.301 nan 8.270 nan 0.000 0.492 127 D N 0.421 120.820 120.400 -0.002 0.000 2.340 127 D HA 0.296 4.936 4.640 -0.000 0.000 0.251 127 D C -0.179 176.122 176.300 0.002 0.000 1.080 127 D CA -0.723 53.277 54.000 0.000 0.000 0.971 127 D CB 1.147 41.946 40.800 -0.001 0.000 1.137 127 D HN 0.406 nan 8.370 nan 0.000 0.475 128 L N 1.029 122.253 121.223 0.001 0.000 2.461 128 L HA 0.164 4.503 4.340 -0.000 0.000 0.272 128 L C 1.207 178.067 176.870 -0.016 0.000 1.197 128 L CA -0.148 54.686 54.840 -0.009 0.000 0.836 128 L CB 0.563 42.612 42.059 -0.016 0.000 1.105 128 L HN 0.451 nan 8.230 nan 0.000 0.477 129 T N -2.054 112.487 114.554 -0.023 0.000 2.874 129 T HA 0.187 4.536 4.350 -0.000 0.000 0.281 129 T C 0.886 175.570 174.700 -0.027 0.000 0.994 129 T CA -0.765 61.323 62.100 -0.019 0.000 1.015 129 T CB 1.208 70.065 68.868 -0.019 0.000 1.028 129 T HN 0.655 nan 8.240 nan 0.000 0.523 130 E N -0.212 119.989 120.200 0.001 0.000 2.097 130 E HA -0.139 4.210 4.350 -0.000 0.000 0.196 130 E C 1.809 178.431 176.600 0.036 0.000 1.000 130 E CA 0.980 57.401 56.400 0.035 0.000 0.804 130 E CB -0.227 29.543 29.700 0.117 0.000 0.740 130 E HN 0.510 nan 8.360 nan 0.000 0.454 131 L N 1.344 122.551 121.223 -0.026 0.000 2.141 131 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 131 L C 1.860 178.651 176.870 -0.133 0.000 1.094 131 L CA 1.646 56.377 54.840 -0.181 0.000 0.763 131 L CB -0.104 41.819 42.059 -0.227 0.000 0.908 131 L HN 0.040 nan 8.230 nan 0.000 0.437 132 E N -0.530 119.610 120.200 -0.100 0.000 2.077 132 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 132 E C 2.245 178.750 176.600 -0.158 0.000 0.989 132 E CA 1.573 57.907 56.400 -0.111 0.000 0.800 132 E CB -0.177 29.474 29.700 -0.082 0.000 0.746 132 E HN 0.517 nan 8.360 nan 0.000 0.452 133 I N 0.774 121.235 120.570 -0.181 0.000 2.179 133 I HA -0.286 3.883 4.170 -0.000 0.000 0.242 133 I C 2.374 178.190 176.117 -0.502 0.000 1.088 133 I CA 0.938 62.037 61.300 -0.336 0.000 1.357 133 I CB -0.160 37.633 38.000 -0.345 0.000 1.051 133 I HN -0.004 nan 8.210 nan 0.000 0.409 134 S N 0.097 115.627 115.700 -0.283 0.000 2.382 134 S HA -0.155 4.315 4.470 -0.000 0.000 0.228 134 S C 2.196 176.871 174.600 0.125 0.000 1.027 134 S CA 1.540 59.719 58.200 -0.036 0.000 0.991 134 S CB -0.168 63.191 63.200 0.265 0.000 0.823 134 S HN 0.386 nan 8.310 nan 0.000 0.469 135 S N 1.567 117.258 115.700 -0.016 0.000 2.368 135 S HA 0.033 4.503 4.470 -0.000 0.000 0.224 135 S C 1.779 176.343 174.600 -0.060 0.000 1.029 135 S CA 0.911 59.082 58.200 -0.050 0.000 0.988 135 S CB -0.358 62.791 63.200 -0.084 0.000 0.838 135 S HN 0.421 nan 8.310 nan 0.000 0.462 136 I N 0.792 121.291 120.570 -0.117 0.000 2.226 136 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 136 I C 1.906 178.173 176.117 0.250 0.000 1.100 136 I CA 1.062 62.295 61.300 -0.112 0.000 1.374 136 I CB -0.336 37.530 38.000 -0.223 0.000 1.057 136 I HN 0.204 nan 8.210 nan 0.000 0.413 137 F N 0.463 120.494 119.950 0.135 0.000 2.171 137 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 137 F C 2.954 178.919 175.800 0.275 0.000 1.090 137 F CA 1.386 59.596 58.000 0.349 0.000 1.293 137 F CB -1.479 37.826 39.000 0.509 0.000 1.013 137 F HN 0.066 nan 8.300 nan 0.000 0.486 138 S N -1.007 114.746 115.700 0.088 0.000 2.356 138 S HA -0.280 4.190 4.470 -0.000 0.000 0.223 138 S C 2.132 176.633 174.600 -0.164 0.000 1.032 138 S CA 1.710 59.562 58.200 -0.580 0.000 1.005 138 S CB -0.529 62.099 63.200 -0.954 0.000 0.867 138 S HN 0.539 nan 8.310 nan 0.000 0.449 139 H N 0.011 119.027 119.070 -0.089 0.000 2.321 139 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 139 H C 2.278 177.651 175.328 0.074 0.000 1.087 139 H CA 2.309 58.341 56.048 -0.026 0.000 1.319 139 H CB -0.796 28.976 29.762 0.017 0.000 1.379 139 H HN 0.481 nan 8.280 nan 0.000 0.501 140 C N -0.618 118.827 119.300 0.242 0.000 2.432 140 C HA -0.099 4.361 4.460 -0.000 0.000 0.280 140 C C 3.240 178.424 174.990 0.323 0.000 1.353 140 C CA 0.717 59.910 59.018 0.291 0.000 1.766 140 C CB -1.402 26.552 27.740 0.358 0.000 1.924 140 C HN 0.867 nan 8.230 nan 0.000 0.509 141 C N 0.713 120.169 119.300 0.260 0.000 2.436 141 C HA -0.095 4.364 4.460 -0.000 0.000 0.277 141 C C 3.067 178.037 174.990 -0.033 0.000 1.241 141 C CA 1.984 60.995 59.018 -0.012 0.000 1.721 141 C CB -1.303 26.383 27.740 -0.091 0.000 2.043 141 C HN 0.629 nan 8.230 nan 0.000 0.472 142 S N 0.664 116.323 115.700 -0.067 0.000 2.359 142 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 142 S C 1.620 176.177 174.600 -0.071 0.000 1.035 142 S CA 1.664 59.812 58.200 -0.086 0.000 1.018 142 S CB -0.614 62.505 63.200 -0.134 0.000 0.876 142 S HN 0.636 nan 8.310 nan 0.000 0.448 143 L N 1.902 123.061 121.223 -0.107 0.000 1.989 143 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 143 L C 1.937 178.852 176.870 0.075 0.000 1.071 143 L CA 1.760 56.572 54.840 -0.045 0.000 0.749 143 L CB -0.774 41.250 42.059 -0.058 0.000 0.890 143 L HN 0.298 nan 8.230 nan 0.000 0.431 144 L N -1.273 120.023 121.223 0.123 0.000 2.217 144 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 144 L C 2.494 179.407 176.870 0.073 0.000 1.107 144 L CA 0.839 55.766 54.840 0.145 0.000 0.783 144 L CB -0.385 41.792 42.059 0.197 0.000 0.919 144 L HN 0.288 nan 8.230 nan 0.000 0.442 145 I N 0.057 120.646 120.570 0.032 0.000 2.179 145 I HA -0.232 3.938 4.170 -0.000 0.000 0.242 145 I C 2.622 178.760 176.117 0.034 0.000 1.088 145 I CA 1.566 62.877 61.300 0.018 0.000 1.357 145 I CB -0.784 37.213 38.000 -0.004 0.000 1.051 145 I HN 0.277 nan 8.210 nan 0.000 0.409 146 G N 0.275 109.097 108.800 0.036 0.000 2.422 146 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 146 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 146 G C 1.700 176.638 174.900 0.063 0.000 1.146 146 G CA 0.862 45.989 45.100 0.045 0.000 0.769 146 G HN 0.253 nan 8.290 nan 0.000 0.547 147 V N 1.127 121.097 119.914 0.093 0.000 2.358 147 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 147 V C 3.181 179.326 176.094 0.085 0.000 1.047 147 V CA 1.750 64.122 62.300 0.119 0.000 1.035 147 V CB -0.233 31.723 31.823 0.222 0.000 0.658 147 V HN 0.414 nan 8.190 nan 0.000 0.452 148 V N 0.477 120.430 119.914 0.065 0.000 2.427 148 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 148 V C 2.149 178.274 176.094 0.053 0.000 1.051 148 V CA 2.309 64.639 62.300 0.050 0.000 1.048 148 V CB -0.927 30.919 31.823 0.038 0.000 0.666 148 V HN 0.630 nan 8.190 nan 0.000 0.456 149 I N -1.275 119.324 120.570 0.049 0.000 3.428 149 I HA 0.485 4.655 4.170 -0.000 0.000 0.286 149 I C 1.600 177.740 176.117 0.039 0.000 1.287 149 I CA 0.785 62.112 61.300 0.045 0.000 1.396 149 I CB -0.584 37.441 38.000 0.041 0.000 1.062 149 I HN 0.502 nan 8.210 nan 0.000 0.471 150 G N 1.628 110.451 108.800 0.038 0.000 2.176 150 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.252 150 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.252 150 G C 0.129 175.043 174.900 0.023 0.000 1.024 150 G CA 0.411 45.527 45.100 0.027 0.000 0.755 150 G HN 0.771 nan 8.290 nan 0.000 0.507 151 S N -1.425 114.292 115.700 0.030 0.000 2.535 151 S HA 0.678 5.148 4.470 -0.000 0.000 0.272 151 S C 0.977 175.600 174.600 0.038 0.000 1.149 151 S CA 0.788 59.005 58.200 0.029 0.000 0.888 151 S CB 1.269 64.483 63.200 0.023 0.000 1.110 151 S HN 1.379 nan 8.310 nan 0.000 0.463 152 S N 2.615 118.344 115.700 0.048 0.000 2.524 152 S HA 0.073 4.543 4.470 -0.000 0.000 0.216 152 S C 1.675 176.303 174.600 0.047 0.000 0.987 152 S CA 0.721 58.960 58.200 0.065 0.000 0.909 152 S CB -0.273 62.996 63.200 0.115 0.000 0.781 152 S HN 0.573 nan 8.310 nan 0.000 0.521 153 S N 2.922 118.641 115.700 0.032 0.000 2.381 153 S HA -0.175 4.295 4.470 -0.000 0.000 0.230 153 S C 1.865 176.466 174.600 0.002 0.000 1.052 153 S CA 1.648 59.855 58.200 0.012 0.000 1.068 153 S CB -0.332 62.873 63.200 0.009 0.000 0.918 153 S HN 0.594 nan 8.310 nan 0.000 0.448 154 K N 0.167 120.571 120.400 0.006 0.000 2.097 154 K HA 0.004 4.324 4.320 -0.000 0.000 0.205 154 K C 1.948 178.546 176.600 -0.003 0.000 1.050 154 K CA 0.986 57.274 56.287 0.001 0.000 0.938 154 K CB -0.339 32.165 32.500 0.006 0.000 0.718 154 K HN 0.298 nan 8.250 nan 0.000 0.442 155 I N 1.659 122.230 120.570 0.002 0.000 2.353 155 I HA -0.193 3.977 4.170 -0.000 0.000 0.248 155 I C 2.055 178.161 176.117 -0.018 0.000 1.119 155 I CA 1.347 62.644 61.300 -0.005 0.000 1.417 155 I CB -0.200 37.801 38.000 0.002 0.000 1.078 155 I HN -0.005 nan 8.210 nan 0.000 0.421 156 K N 0.081 120.464 120.400 -0.029 0.000 2.280 156 K HA -0.079 4.240 4.320 -0.000 0.000 0.202 156 K C 1.441 178.005 176.600 -0.061 0.000 1.047 156 K CA 1.319 57.553 56.287 -0.087 0.000 0.942 156 K CB 0.040 32.464 32.500 -0.128 0.000 0.739 156 K HN 0.438 nan 8.250 nan 0.000 0.457 157 A N -0.160 122.640 122.820 -0.034 0.000 1.714 157 A HA 0.224 4.544 4.320 -0.000 0.000 0.158 157 A C 1.166 178.741 177.584 -0.014 0.000 1.763 157 A CA 0.219 52.241 52.037 -0.025 0.000 1.419 157 A CB -0.600 18.386 19.000 -0.024 0.000 1.113 157 A HN 0.164 nan 8.150 nan 0.000 0.895 158 G N 0.802 109.596 108.800 -0.009 0.000 2.800 158 G HA2 0.397 4.357 3.960 -0.000 0.000 0.268 158 G HA3 0.397 4.357 3.960 -0.000 0.000 0.268 158 G C 0.554 175.454 174.900 0.000 0.000 0.707 158 G CA 0.775 45.873 45.100 -0.004 0.000 2.070 158 G HN 1.118 nan 8.290 nan 0.000 0.579 159 A N 0.557 123.378 122.820 0.001 0.000 2.382 159 A HA 0.364 4.683 4.320 -0.000 0.000 0.228 159 A C 1.833 179.425 177.584 0.013 0.000 1.217 159 A CA 0.512 52.550 52.037 0.003 0.000 0.923 159 A CB 0.247 19.245 19.000 -0.003 0.000 0.979 159 A HN 0.408 nan 8.150 nan 0.000 0.515 160 E N 0.350 120.558 120.200 0.014 0.000 2.152 160 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 160 E C 1.884 178.501 176.600 0.028 0.000 0.983 160 E CA 1.170 57.584 56.400 0.022 0.000 0.818 160 E CB -0.178 29.532 29.700 0.018 0.000 0.758 160 E HN 0.479 nan 8.360 nan 0.000 0.467 161 Q N -0.153 119.660 119.800 0.022 0.000 2.167 161 Q HA -0.065 4.275 4.340 -0.000 0.000 0.202 161 Q C 2.376 178.394 176.000 0.029 0.000 0.970 161 Q CA 0.971 56.788 55.803 0.024 0.000 0.855 161 Q CB -0.097 28.652 28.738 0.019 0.000 0.911 161 Q HN 0.431 nan 8.270 nan 0.000 0.438 162 I N 0.488 121.073 120.570 0.026 0.000 2.252 162 I HA -0.263 3.906 4.170 -0.000 0.000 0.245 162 I C 2.516 178.673 176.117 0.067 0.000 1.102 162 I CA 1.014 62.332 61.300 0.029 0.000 1.385 162 I CB -0.236 37.768 38.000 0.007 0.000 1.064 162 I HN 0.128 nan 8.210 nan 0.000 0.414 163 K N 1.445 121.888 120.400 0.072 0.000 2.103 163 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 163 K C 2.081 178.765 176.600 0.140 0.000 1.048 163 K CA 1.411 57.775 56.287 0.129 0.000 0.930 163 K CB 0.070 32.629 32.500 0.097 0.000 0.716 163 K HN 0.200 nan 8.250 nan 0.000 0.444 164 K N 0.136 120.584 120.400 0.081 0.000 2.057 164 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 164 K C 2.199 178.828 176.600 0.049 0.000 1.049 164 K CA 1.038 57.359 56.287 0.057 0.000 0.931 164 K CB -0.074 32.448 32.500 0.036 0.000 0.714 164 K HN 0.170 nan 8.250 nan 0.000 0.440 165 R N 0.335 120.867 120.500 0.053 0.000 2.073 165 R HA -0.120 4.219 4.340 -0.000 0.000 0.234 165 R C 2.256 178.586 176.300 0.050 0.000 1.134 165 R CA 1.124 57.242 56.100 0.030 0.000 0.952 165 R CB -0.763 29.545 30.300 0.012 0.000 0.850 165 R HN 0.214 nan 8.270 nan 0.000 0.433 166 F N 2.434 122.361 119.950 -0.037 0.000 2.102 166 F HA -0.156 4.370 4.527 -0.001 0.000 0.298 166 F C 2.083 177.894 175.800 0.020 0.000 1.105 166 F CA 1.489 59.480 58.000 -0.014 0.000 1.239 166 F CB -0.139 38.870 39.000 0.015 0.000 0.991 166 F HN -0.142 nan 8.300 nan 0.000 0.474 167 K N -0.589 119.774 120.400 -0.061 0.000 2.103 167 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 167 K C 1.957 178.472 176.600 -0.142 0.000 1.048 167 K CA 2.011 58.217 56.287 -0.135 0.000 0.930 167 K CB -0.563 31.931 32.500 -0.009 0.000 0.716 167 K HN 0.273 nan 8.250 nan 0.000 0.444 168 T N 1.439 115.941 114.554 -0.087 0.000 2.777 168 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 168 T C 1.695 176.340 174.700 -0.092 0.000 1.040 168 T CA 1.097 63.157 62.100 -0.067 0.000 1.141 168 T CB -0.073 68.774 68.868 -0.035 0.000 0.868 168 T HN 0.244 nan 8.240 nan 0.000 0.444 169 M N 0.408 119.930 119.600 -0.129 0.000 2.086 169 M HA -0.099 4.381 4.480 -0.000 0.000 0.261 169 M C 2.045 178.261 176.300 -0.140 0.000 1.067 169 M CA 1.604 56.830 55.300 -0.123 0.000 1.116 169 M CB -0.182 32.340 32.600 -0.131 0.000 1.348 169 M HN 0.145 nan 8.290 nan 0.000 0.407 170 M N -0.035 119.396 119.600 -0.282 0.000 2.175 170 M HA -0.101 4.379 4.480 -0.000 0.000 0.264 170 M C 2.414 178.632 176.300 -0.137 0.000 1.063 170 M CA 1.710 56.864 55.300 -0.244 0.000 1.119 170 M CB -1.613 30.755 32.600 -0.388 0.000 1.377 170 M HN 0.449 nan 8.290 nan 0.000 0.415 171 A N 0.337 123.087 122.820 -0.117 0.000 1.902 171 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 171 A C 2.397 179.951 177.584 -0.050 0.000 1.181 171 A CA 2.094 54.089 52.037 -0.071 0.000 0.623 171 A CB -0.920 18.048 19.000 -0.054 0.000 0.818 171 A HN 0.483 nan 8.150 nan 0.000 0.443 172 A N -0.716 122.077 122.820 -0.045 0.000 2.070 172 A HA 0.057 4.377 4.320 -0.000 0.000 0.220 172 A C 1.794 179.371 177.584 -0.011 0.000 1.159 172 A CA 1.275 53.299 52.037 -0.021 0.000 0.656 172 A CB -0.449 18.542 19.000 -0.014 0.000 0.800 172 A HN 0.466 nan 8.150 nan 0.000 0.453 173 L N -0.825 120.388 121.223 -0.017 0.000 2.653 173 L HA 0.121 4.461 4.340 -0.000 0.000 0.231 173 L C 0.521 177.370 176.870 -0.035 0.000 1.153 173 L CA -0.199 54.640 54.840 -0.001 0.000 0.933 173 L CB -0.281 41.802 42.059 0.039 0.000 1.175 173 L HN 0.388 nan 8.230 nan 0.000 0.473 174 N N 1.944 120.616 118.700 -0.046 0.000 2.725 174 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 174 N C 0.113 175.563 175.510 -0.100 0.000 1.103 174 N CA 0.847 53.862 53.050 -0.057 0.000 0.707 174 N CB -0.464 38.000 38.487 -0.039 0.000 1.043 174 N HN 0.428 nan 8.380 nan 0.000 0.553 175 R N -0.251 120.167 120.500 -0.137 0.000 2.795 175 R HA 0.178 4.517 4.340 -0.000 0.000 0.320 175 R C -1.562 174.645 176.300 -0.157 0.000 1.223 175 R CA -0.941 55.016 56.100 -0.239 0.000 1.305 175 R CB 0.928 30.968 30.300 -0.433 0.000 1.318 175 R HN 0.138 nan 8.270 nan 0.000 0.636 176 P HA -0.229 nan 4.420 nan 0.000 0.218 176 P C 1.192 178.491 177.300 -0.001 0.000 1.148 176 P CA 1.501 64.570 63.100 -0.052 0.000 0.822 176 P CB 0.330 32.009 31.700 -0.034 0.000 0.784 177 S N -0.696 115.025 115.700 0.036 0.000 2.399 177 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 177 S C 1.976 176.692 174.600 0.193 0.000 1.022 177 S CA 0.889 59.153 58.200 0.107 0.000 0.983 177 S CB -1.933 61.342 63.200 0.125 0.000 0.803 177 S HN 0.336 nan 8.310 nan 0.000 0.480 178 H N 1.109 120.181 119.070 0.003 0.000 2.489 178 H HA -0.001 4.555 4.556 -0.000 0.000 0.293 178 H C 2.480 177.859 175.328 0.086 0.000 1.066 178 H CA 0.436 56.510 56.048 0.043 0.000 1.305 178 H CB -0.489 29.287 29.762 0.023 0.000 1.386 178 H HN 0.620 nan 8.280 nan 0.000 0.551 179 G N 0.861 109.708 108.800 0.079 0.000 2.475 179 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 179 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 179 G C 1.530 176.563 174.900 0.221 0.000 1.125 179 G CA 0.788 45.915 45.100 0.045 0.000 0.755 179 G HN 0.392 nan 8.290 nan 0.000 0.565 180 E N -0.356 119.938 120.200 0.156 0.000 2.201 180 E HA -0.025 4.325 4.350 -0.000 0.000 0.193 180 E C 2.763 179.428 176.600 0.109 0.000 0.957 180 E CA 1.336 57.811 56.400 0.125 0.000 0.858 180 E CB -0.199 29.550 29.700 0.080 0.000 0.816 180 E HN 0.562 nan 8.360 nan 0.000 0.475 181 T N -1.574 113.037 114.554 0.094 0.000 3.044 181 T HA 0.304 4.654 4.350 -0.000 0.000 0.250 181 T C 1.173 175.863 174.700 -0.016 0.000 1.081 181 T CA 0.269 62.383 62.100 0.024 0.000 1.040 181 T CB 0.181 69.041 68.868 -0.013 0.000 0.962 181 T HN 0.031 nan 8.240 nan 0.000 0.506 182 A N 2.525 125.374 122.820 0.048 0.000 3.037 182 A HA 0.482 4.801 4.320 -0.000 0.000 0.272 182 A C 1.283 178.876 177.584 0.015 0.000 1.723 182 A CA -0.186 51.861 52.037 0.017 0.000 1.413 182 A CB -0.983 18.126 19.000 0.183 0.000 1.112 182 A HN 0.543 nan 8.150 nan 0.000 0.606 183 T N -1.877 112.672 114.554 -0.009 0.000 3.182 183 T HA 0.229 4.579 4.350 -0.000 0.000 0.277 183 T C 1.147 175.846 174.700 -0.002 0.000 1.013 183 T CA -0.086 62.013 62.100 -0.003 0.000 0.900 183 T CB -0.460 68.415 68.868 0.013 0.000 1.098 183 T HN 0.350 nan 8.240 nan 0.000 0.543 184 L N 0.161 121.373 121.223 -0.019 0.000 2.265 184 L HA 0.214 4.554 4.340 -0.000 0.000 0.215 184 L C 1.650 178.530 176.870 0.016 0.000 1.117 184 L CA 1.097 55.930 54.840 -0.011 0.000 0.782 184 L CB -0.314 41.724 42.059 -0.035 0.000 0.914 184 L HN 0.355 nan 8.230 nan 0.000 0.441 185 L N -0.285 120.954 121.223 0.027 0.000 2.910 185 L HA 0.069 4.408 4.340 -0.000 0.000 0.252 185 L C 2.102 179.054 176.870 0.137 0.000 1.195 185 L CA -0.112 54.789 54.840 0.103 0.000 1.003 185 L CB 0.104 42.212 42.059 0.082 0.000 1.328 185 L HN 0.297 nan 8.230 nan 0.000 0.540 186 Q N 0.047 119.894 119.800 0.079 0.000 2.181 186 Q HA -0.185 4.155 4.340 -0.000 0.000 0.205 186 Q C 1.709 177.773 176.000 0.107 0.000 0.980 186 Q CA 1.353 57.198 55.803 0.070 0.000 0.862 186 Q CB -0.080 28.681 28.738 0.039 0.000 0.905 186 Q HN 0.437 nan 8.270 nan 0.000 0.429 187 M N -0.229 119.449 119.600 0.129 0.000 2.595 187 M HA 0.117 4.597 4.480 -0.000 0.000 0.248 187 M C 0.076 176.526 176.300 0.250 0.000 1.119 187 M CA 0.372 55.758 55.300 0.144 0.000 1.079 187 M CB -0.250 32.413 32.600 0.106 0.000 1.472 187 M HN 0.144 nan 8.290 nan 0.000 0.501 188 F N 2.985 122.995 119.950 0.100 0.000 2.329 188 F HA 0.364 4.891 4.527 -0.000 0.000 0.362 188 F C 0.106 176.066 175.800 0.265 0.000 1.113 188 F CA -1.859 56.228 58.000 0.146 0.000 1.212 188 F CB -0.243 38.809 39.000 0.086 0.000 1.509 188 F HN -0.006 nan 8.300 nan 0.000 0.546 189 N N 6.892 125.718 118.700 0.210 0.000 2.497 189 N HA 0.152 4.892 4.740 -0.000 0.000 0.271 189 N C -1.986 173.517 175.510 -0.012 0.000 1.142 189 N CA -1.194 51.915 53.050 0.098 0.000 0.965 189 N CB 1.653 40.239 38.487 0.164 0.000 1.077 189 N HN 0.300 nan 8.380 nan 0.000 0.462 190 P HA 0.000 nan 4.420 nan 0.000 0.253 190 P C 0.562 177.825 177.300 -0.061 0.000 1.281 190 P CA 0.472 63.421 63.100 -0.251 0.000 0.792 190 P CB -0.347 31.038 31.700 -0.524 0.000 1.193 191 H N -0.121 118.920 119.070 -0.049 0.000 2.390 191 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 191 H C 1.575 176.929 175.328 0.043 0.000 1.106 191 H CA 1.383 57.431 56.048 0.001 0.000 1.297 191 H CB -0.815 28.953 29.762 0.011 0.000 1.375 191 H HN 0.146 nan 8.280 nan 0.000 0.509 192 E N 0.683 120.530 120.200 -0.589 0.000 2.106 192 E HA -0.100 4.249 4.350 -0.000 0.000 0.192 192 E C 2.514 179.105 176.600 -0.014 0.000 0.984 192 E CA 0.710 56.929 56.400 -0.302 0.000 0.806 192 E CB -0.098 29.418 29.700 -0.306 0.000 0.750 192 E HN 0.704 nan 8.360 nan 0.000 0.458 193 A N 1.081 123.903 122.820 0.003 0.000 1.968 193 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 193 A C 2.125 179.798 177.584 0.148 0.000 1.169 193 A CA 0.612 52.711 52.037 0.103 0.000 0.638 193 A CB -0.403 18.645 19.000 0.079 0.000 0.812 193 A HN 0.096 nan 8.150 nan 0.000 0.446 194 I N 0.159 120.780 120.570 0.085 0.000 2.127 194 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 194 I C 1.892 178.061 176.117 0.087 0.000 1.075 194 I CA 1.619 62.974 61.300 0.092 0.000 1.334 194 I CB -0.431 37.609 38.000 0.068 0.000 1.040 194 I HN 0.232 nan 8.210 nan 0.000 0.405 195 D N -0.213 120.235 120.400 0.081 0.000 2.117 195 D HA -0.242 4.398 4.640 -0.000 0.000 0.197 195 D C 1.690 178.022 176.300 0.054 0.000 0.987 195 D CA 1.184 55.220 54.000 0.059 0.000 0.829 195 D CB -0.408 40.432 40.800 0.066 0.000 0.961 195 D HN 0.462 nan 8.370 nan 0.000 0.460 196 W N 1.369 122.635 121.300 -0.056 0.000 2.355 196 W HA -0.075 4.584 4.660 -0.000 0.000 0.309 196 W C 2.153 178.579 176.519 -0.154 0.000 1.206 196 W CA 1.107 58.403 57.345 -0.082 0.000 1.284 196 W CB -0.322 29.106 29.460 -0.053 0.000 1.145 196 W HN -0.138 nan 8.180 nan 0.000 0.502 197 I N 0.972 121.598 120.570 0.093 0.000 2.226 197 I HA -0.354 3.815 4.170 -0.000 0.000 0.245 197 I C 1.921 177.830 176.117 -0.348 0.000 1.100 197 I CA 1.367 62.572 61.300 -0.158 0.000 1.374 197 I CB -0.769 37.313 38.000 0.136 0.000 1.057 197 I HN 0.016 nan 8.210 nan 0.000 0.413 198 N N 1.095 119.695 118.700 -0.166 0.000 2.364 198 N HA -0.108 4.631 4.740 -0.000 0.000 0.183 198 N C 1.706 177.059 175.510 -0.262 0.000 1.022 198 N CA 1.355 54.308 53.050 -0.161 0.000 0.883 198 N CB -0.444 38.006 38.487 -0.061 0.000 0.965 198 N HN 0.414 nan 8.380 nan 0.000 0.438 199 G N -0.261 108.320 108.800 -0.364 0.000 2.985 199 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.209 199 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.209 199 G C 0.422 174.980 174.900 -0.569 0.000 1.165 199 G CA -0.057 44.800 45.100 -0.406 0.000 0.776 199 G HN 0.128 nan 8.290 nan 0.000 0.541 200 Q N 0.295 119.604 119.800 -0.819 0.000 2.230 200 Q HA 0.224 4.564 4.340 -0.000 0.000 0.248 200 Q C -1.666 173.837 176.000 -0.829 0.000 0.915 200 Q CA -2.329 52.846 55.803 -1.047 0.000 0.900 200 Q CB 1.924 29.545 28.738 -1.861 0.000 1.229 200 Q HN 0.072 nan 8.270 nan 0.000 0.439 201 P HA -0.104 nan 4.420 nan 0.000 0.223 201 P C 0.620 177.828 177.300 -0.153 0.000 1.151 201 P CA 1.243 64.173 63.100 -0.284 0.000 0.787 201 P CB 0.017 31.632 31.700 -0.142 0.000 0.788 202 W N -1.026 120.252 121.300 -0.037 0.000 3.290 202 W HA 0.272 4.931 4.660 -0.001 0.000 0.287 202 W C 1.215 177.796 176.519 0.104 0.000 1.288 202 W CA -0.375 56.991 57.345 0.035 0.000 1.725 202 W CB -1.245 28.247 29.460 0.054 0.000 1.103 202 W HN -0.263 nan 8.180 nan 0.000 0.670 203 V N 3.256 123.126 119.914 -0.073 0.000 2.324 203 V HA -0.220 3.900 4.120 -0.000 0.000 0.250 203 V C 2.423 178.680 176.094 0.270 0.000 1.060 203 V CA 3.002 65.370 62.300 0.114 0.000 1.042 203 V CB -0.895 30.857 31.823 -0.118 0.000 0.650 203 V HN 0.261 nan 8.190 nan 0.000 0.450 204 G N -1.633 107.255 108.800 0.147 0.000 2.418 204 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 204 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 204 G C 1.877 176.876 174.900 0.167 0.000 1.158 204 G CA 1.124 46.298 45.100 0.124 0.000 0.771 204 G HN 0.519 nan 8.290 nan 0.000 0.545 205 S N -0.247 115.587 115.700 0.223 0.000 2.382 205 S HA -0.084 4.385 4.470 -0.000 0.000 0.228 205 S C 1.911 176.684 174.600 0.288 0.000 1.027 205 S CA 1.087 59.423 58.200 0.227 0.000 0.991 205 S CB -0.334 63.018 63.200 0.253 0.000 0.823 205 S HN 0.393 nan 8.310 nan 0.000 0.469 206 F N 2.335 122.444 119.950 0.265 0.000 2.102 206 F HA -0.097 4.429 4.527 -0.001 0.000 0.298 206 F C 2.072 177.979 175.800 0.178 0.000 1.105 206 F CA 1.220 59.381 58.000 0.269 0.000 1.239 206 F CB -0.934 38.381 39.000 0.525 0.000 0.991 206 F HN -0.000 nan 8.300 nan 0.000 0.474 207 V N 0.667 120.557 119.914 -0.041 0.000 2.343 207 V HA -0.274 3.845 4.120 -0.000 0.000 0.247 207 V C 2.457 178.473 176.094 -0.129 0.000 1.051 207 V CA 1.769 63.959 62.300 -0.184 0.000 1.036 207 V CB -0.995 30.796 31.823 -0.053 0.000 0.654 207 V HN 0.467 nan 8.190 nan 0.000 0.451 208 L N 0.607 121.812 121.223 -0.029 0.000 2.042 208 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 208 L C 2.680 179.519 176.870 -0.051 0.000 1.076 208 L CA 2.548 57.369 54.840 -0.032 0.000 0.749 208 L CB -0.870 41.210 42.059 0.036 0.000 0.893 208 L HN 0.395 nan 8.230 nan 0.000 0.432 209 S N -0.973 114.717 115.700 -0.015 0.000 2.382 209 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 209 S C 2.051 176.635 174.600 -0.027 0.000 1.027 209 S CA 1.531 59.721 58.200 -0.015 0.000 0.991 209 S CB -0.500 62.727 63.200 0.044 0.000 0.823 209 S HN 0.522 nan 8.310 nan 0.000 0.469 210 L N 0.581 121.767 121.223 -0.061 0.000 2.093 210 L HA 0.003 4.342 4.340 -0.000 0.000 0.208 210 L C 2.396 179.282 176.870 0.026 0.000 1.085 210 L CA 1.041 55.900 54.840 0.031 0.000 0.755 210 L CB -0.484 41.484 42.059 -0.151 0.000 0.904 210 L HN 0.346 nan 8.230 nan 0.000 0.435 211 L N -0.680 120.463 121.223 -0.134 0.000 2.341 211 L HA -0.058 4.281 4.340 -0.000 0.000 0.214 211 L C 2.226 178.979 176.870 -0.195 0.000 1.115 211 L CA 1.274 55.961 54.840 -0.254 0.000 0.820 211 L CB -0.446 41.295 42.059 -0.529 0.000 0.944 211 L HN 0.409 nan 8.230 nan 0.000 0.452 212 T N -6.234 108.237 114.554 -0.138 0.000 3.044 212 T HA 0.105 4.455 4.350 -0.000 0.000 0.260 212 T C 0.782 175.391 174.700 -0.152 0.000 1.019 212 T CA -0.184 61.846 62.100 -0.118 0.000 0.921 212 T CB 0.021 68.839 68.868 -0.083 0.000 1.053 212 T HN -0.084 nan 8.240 nan 0.000 0.533 213 T N 3.246 117.662 114.554 -0.230 0.000 2.856 213 T HA 0.293 4.642 4.350 -0.000 0.000 0.292 213 T C -0.603 173.797 174.700 -0.500 0.000 0.980 213 T CA -0.385 61.437 62.100 -0.463 0.000 1.091 213 T CB 0.902 69.273 68.868 -0.828 0.000 0.936 213 T HN 0.158 nan 8.240 nan 0.000 0.503 214 D N 2.994 123.155 120.400 -0.398 0.000 2.393 214 D HA 0.240 4.879 4.640 -0.000 0.000 0.232 214 D C -0.400 175.726 176.300 -0.290 0.000 1.192 214 D CA -0.061 53.796 54.000 -0.238 0.000 0.882 214 D CB 0.156 40.882 40.800 -0.124 0.000 1.038 214 D HN 0.311 nan 8.370 nan 0.000 0.499 215 F N 1.640 121.577 119.950 -0.022 0.000 2.384 215 F HA 0.113 4.640 4.527 0.001 0.000 0.338 215 F C 1.543 177.336 175.800 -0.011 0.000 1.103 215 F CA -0.947 57.039 58.000 -0.023 0.000 1.157 215 F CB 0.693 39.673 39.000 -0.032 0.000 1.167 215 F HN 0.228 nan 8.300 nan 0.000 0.529 216 E N 0.924 121.239 120.200 0.192 0.000 2.418 216 E HA 0.117 4.467 4.350 -0.000 0.000 0.261 216 E C -0.265 176.408 176.600 0.121 0.000 1.070 216 E CA -0.574 55.898 56.400 0.120 0.000 0.931 216 E CB 0.585 30.340 29.700 0.091 0.000 0.954 216 E HN 0.440 nan 8.360 nan 0.000 0.439 217 S N 2.108 117.860 115.700 0.087 0.000 2.563 217 S HA 0.034 4.503 4.470 -0.000 0.000 0.284 217 S C -1.381 173.269 174.600 0.082 0.000 1.331 217 S CA -0.890 57.357 58.200 0.078 0.000 1.047 217 S CB 0.546 63.785 63.200 0.066 0.000 0.859 217 S HN 0.561 nan 8.310 nan 0.000 0.514 218 P HA 0.176 nan 4.420 nan 0.000 0.257 218 P C 1.222 178.517 177.300 -0.009 0.000 1.281 218 P CA 0.095 63.249 63.100 0.090 0.000 0.826 218 P CB -0.193 31.642 31.700 0.226 0.000 1.237 219 G N 1.390 110.153 108.800 -0.063 0.000 2.442 219 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 219 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 219 G C 1.664 176.561 174.900 -0.005 0.000 1.141 219 G CA 0.485 45.473 45.100 -0.186 0.000 0.763 219 G HN 0.225 nan 8.290 nan 0.000 0.554 220 K N 0.632 121.094 120.400 0.103 0.000 2.009 220 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 220 K C 2.430 179.081 176.600 0.085 0.000 1.049 220 K CA 1.804 58.166 56.287 0.124 0.000 0.929 220 K CB -0.187 32.374 32.500 0.101 0.000 0.714 220 K HN 0.255 nan 8.250 nan 0.000 0.440 221 E N -0.073 120.166 120.200 0.066 0.000 2.072 221 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 221 E C 1.707 178.329 176.600 0.036 0.000 0.985 221 E CA 1.081 57.508 56.400 0.045 0.000 0.801 221 E CB -0.394 29.333 29.700 0.045 0.000 0.750 221 E HN 0.286 nan 8.360 nan 0.000 0.452 222 F N 0.644 120.514 119.950 -0.134 0.000 2.065 222 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 222 F C 1.938 177.658 175.800 -0.134 0.000 1.112 222 F CA 1.439 59.326 58.000 -0.188 0.000 1.212 222 F CB -0.049 38.713 39.000 -0.397 0.000 0.975 222 F HN 0.011 nan 8.300 nan 0.000 0.476 223 M N 0.019 119.726 119.600 0.178 0.000 2.394 223 M HA -0.136 4.344 4.480 -0.000 0.000 0.264 223 M C 1.618 177.937 176.300 0.031 0.000 1.073 223 M CA 1.008 56.374 55.300 0.111 0.000 1.111 223 M CB -1.332 31.356 32.600 0.147 0.000 1.401 223 M HN 0.124 nan 8.290 nan 0.000 0.448 224 D N 0.306 120.721 120.400 0.024 0.000 2.123 224 D HA -0.171 4.469 4.640 -0.000 0.000 0.196 224 D C 2.092 178.384 176.300 -0.014 0.000 0.992 224 D CA 1.130 55.140 54.000 0.016 0.000 0.833 224 D CB 0.010 40.819 40.800 0.016 0.000 0.954 224 D HN 0.313 nan 8.370 nan 0.000 0.455 225 Q N -0.073 119.683 119.800 -0.075 0.000 2.083 225 Q HA -0.046 4.293 4.340 -0.000 0.000 0.198 225 Q C 2.360 178.309 176.000 -0.085 0.000 0.969 225 Q CA 0.432 56.178 55.803 -0.095 0.000 0.838 225 Q CB -0.175 28.463 28.738 -0.166 0.000 0.900 225 Q HN 0.357 nan 8.270 nan 0.000 0.436 226 I N 1.072 121.571 120.570 -0.119 0.000 2.226 226 I HA -0.225 3.945 4.170 -0.000 0.000 0.245 226 I C 2.048 178.161 176.117 -0.007 0.000 1.100 226 I CA 1.246 62.504 61.300 -0.070 0.000 1.374 226 I CB -0.829 37.142 38.000 -0.049 0.000 1.057 226 I HN 0.202 nan 8.210 nan 0.000 0.413 227 K N 0.564 120.966 120.400 0.004 0.000 2.097 227 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 227 K C 2.199 178.898 176.600 0.165 0.000 1.049 227 K CA 1.077 57.403 56.287 0.065 0.000 0.933 227 K CB -0.174 32.358 32.500 0.053 0.000 0.717 227 K HN 0.265 nan 8.250 nan 0.000 0.442 228 L N 0.348 121.629 121.223 0.095 0.000 2.046 228 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 228 L C 2.257 179.183 176.870 0.094 0.000 1.077 228 L CA 0.921 55.817 54.840 0.093 0.000 0.747 228 L CB -0.371 41.721 42.059 0.055 0.000 0.896 228 L HN 0.004 nan 8.230 nan 0.000 0.432 229 V N -0.190 119.767 119.914 0.071 0.000 2.453 229 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 229 V C 2.619 178.771 176.094 0.097 0.000 1.048 229 V CA 1.566 63.906 62.300 0.067 0.000 1.049 229 V CB -0.669 31.174 31.823 0.033 0.000 0.672 229 V HN 0.453 nan 8.190 nan 0.000 0.457 230 A N -0.677 122.226 122.820 0.137 0.000 2.066 230 A HA -0.063 4.256 4.320 -0.000 0.000 0.218 230 A C 1.689 179.407 177.584 0.222 0.000 1.157 230 A CA 1.014 53.172 52.037 0.201 0.000 0.670 230 A CB -0.337 18.791 19.000 0.214 0.000 0.804 230 A HN 0.428 nan 8.150 nan 0.000 0.453 231 S N -0.705 115.084 115.700 0.149 0.000 2.509 231 S HA 0.242 4.712 4.470 -0.000 0.000 0.287 231 S C 0.055 174.590 174.600 -0.109 0.000 1.248 231 S CA -0.101 57.962 58.200 -0.227 0.000 1.089 231 S CB -0.741 62.387 63.200 -0.120 0.000 0.900 231 S HN 0.623 nan 8.310 nan 0.000 0.496 232 Y N -0.013 120.190 120.300 -0.162 0.000 4.409 232 Y HA -0.304 4.246 4.550 -0.000 0.000 0.228 232 Y C 0.818 176.710 175.900 -0.012 0.000 1.108 232 Y CA 0.501 58.550 58.100 -0.085 0.000 1.955 232 Y CB -2.564 35.902 38.460 0.011 0.000 1.615 232 Y HN 0.836 nan 8.280 nan 0.000 0.665 233 A N 0.594 123.460 122.820 0.076 0.000 2.477 233 A HA 0.365 4.685 4.320 -0.000 0.000 0.246 233 A C 1.170 178.795 177.584 0.068 0.000 1.078 233 A CA 0.582 52.669 52.037 0.084 0.000 0.770 233 A CB 0.096 19.143 19.000 0.079 0.000 1.011 233 A HN 0.549 nan 8.150 nan 0.000 0.494 234 Q N -0.036 119.808 119.800 0.073 0.000 2.481 234 Q HA -0.203 4.137 4.340 -0.000 0.000 0.258 234 Q C -0.246 175.801 176.000 0.079 0.000 0.961 234 Q CA 1.581 57.423 55.803 0.065 0.000 1.121 234 Q CB -1.632 27.133 28.738 0.046 0.000 1.503 234 Q HN 0.858 nan 8.270 nan 0.000 0.544 235 M N -0.424 119.247 119.600 0.118 0.000 3.004 235 M HA 0.088 4.568 4.480 -0.000 0.000 0.365 235 M C 1.310 177.750 176.300 0.235 0.000 1.317 235 M CA 0.390 55.791 55.300 0.169 0.000 0.821 235 M CB 0.502 33.195 32.600 0.155 0.000 1.387 235 M HN 0.256 nan 8.290 nan 0.000 0.501 236 T N -3.461 111.200 114.554 0.179 0.000 2.867 236 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 236 T C 1.693 176.526 174.700 0.222 0.000 1.057 236 T CA 1.944 64.141 62.100 0.162 0.000 1.136 236 T CB -0.337 68.586 68.868 0.092 0.000 0.874 236 T HN 0.277 nan 8.240 nan 0.000 0.466 237 T N 0.932 115.657 114.554 0.285 0.000 2.708 237 T HA -0.061 4.289 4.350 -0.000 0.000 0.266 237 T C 1.443 176.320 174.700 0.295 0.000 1.037 237 T CA 1.469 63.790 62.100 0.368 0.000 1.146 237 T CB -0.642 68.453 68.868 0.377 0.000 0.865 237 T HN 0.544 nan 8.240 nan 0.000 0.435 238 Y N 2.538 122.978 120.300 0.233 0.000 2.097 238 Y HA -0.256 4.294 4.550 0.000 0.000 0.282 238 Y C 2.767 178.774 175.900 0.178 0.000 1.152 238 Y CA 2.136 60.406 58.100 0.284 0.000 1.136 238 Y CB -0.858 37.753 38.460 0.252 0.000 0.975 238 Y HN 0.337 nan 8.280 nan 0.000 0.498 239 T N -3.923 110.669 114.554 0.065 0.000 2.904 239 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 239 T C 1.784 176.449 174.700 -0.059 0.000 1.059 239 T CA 1.604 63.638 62.100 -0.110 0.000 1.137 239 T CB -0.954 67.898 68.868 -0.026 0.000 0.879 239 T HN 0.345 nan 8.240 nan 0.000 0.467 240 T N 2.074 116.662 114.554 0.056 0.000 2.777 240 T HA 0.158 4.508 4.350 -0.000 0.000 0.266 240 T C 1.899 176.620 174.700 0.036 0.000 1.040 240 T CA 1.096 63.272 62.100 0.128 0.000 1.141 240 T CB -0.409 68.628 68.868 0.281 0.000 0.868 240 T HN 0.377 nan 8.240 nan 0.000 0.444 241 I N 0.679 121.182 120.570 -0.111 0.000 2.226 241 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 241 I C 2.587 178.523 176.117 -0.303 0.000 1.100 241 I CA 1.064 62.172 61.300 -0.320 0.000 1.374 241 I CB -0.240 37.298 38.000 -0.770 0.000 1.057 241 I HN 0.061 nan 8.210 nan 0.000 0.413 242 K N 0.815 121.025 120.400 -0.317 0.000 2.103 242 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 242 K C 1.895 178.382 176.600 -0.188 0.000 1.048 242 K CA 1.416 57.542 56.287 -0.268 0.000 0.930 242 K CB -0.366 31.903 32.500 -0.385 0.000 0.716 242 K HN 0.475 nan 8.250 nan 0.000 0.444 243 E N -0.332 119.799 120.200 -0.116 0.000 2.051 243 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 243 E C 2.006 178.479 176.600 -0.212 0.000 0.991 243 E CA 1.056 57.433 56.400 -0.038 0.000 0.799 243 E CB -0.306 29.478 29.700 0.141 0.000 0.748 243 E HN 0.283 nan 8.360 nan 0.000 0.449 244 Y N 1.808 121.829 120.300 -0.465 0.000 2.128 244 Y HA -0.222 4.327 4.550 -0.001 0.000 0.284 244 Y C 1.997 177.479 175.900 -0.697 0.000 1.154 244 Y CA 1.478 59.017 58.100 -0.935 0.000 1.149 244 Y CB -0.361 37.745 38.460 -0.590 0.000 0.976 244 Y HN -0.059 nan 8.280 nan 0.000 0.505 245 L N -0.402 120.491 121.223 -0.550 0.000 2.141 245 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 245 L C 2.666 179.302 176.870 -0.390 0.000 1.094 245 L CA 1.052 55.584 54.840 -0.514 0.000 0.763 245 L CB -0.888 40.987 42.059 -0.307 0.000 0.908 245 L HN 0.356 nan 8.230 nan 0.000 0.437 246 A N -0.502 122.134 122.820 -0.307 0.000 1.975 246 A HA -0.077 4.243 4.320 -0.000 0.000 0.215 246 A C 2.042 179.510 177.584 -0.195 0.000 1.170 246 A CA 1.020 52.936 52.037 -0.201 0.000 0.656 246 A CB -0.015 18.910 19.000 -0.126 0.000 0.821 246 A HN 0.423 nan 8.150 nan 0.000 0.449 247 E N -1.936 118.103 120.200 -0.269 0.000 2.453 247 E HA 0.102 4.451 4.350 -0.000 0.000 0.211 247 E C 0.118 176.634 176.600 -0.140 0.000 0.897 247 E CA -0.375 55.961 56.400 -0.107 0.000 1.063 247 E CB 0.447 30.218 29.700 0.120 0.000 1.080 247 E HN 0.442 nan 8.360 nan 0.000 0.512 248 C N 2.148 121.098 119.300 -0.583 0.000 2.634 248 C HA 0.066 4.526 4.460 -0.000 0.000 0.418 248 C C 1.151 176.026 174.990 -0.193 0.000 1.373 248 C CA 0.172 58.873 59.018 -0.529 0.000 1.756 248 C CB -0.343 26.730 27.740 -1.112 0.000 2.589 248 C HN 0.343 nan 8.230 nan 0.000 0.602 249 M N 4.488 124.105 119.600 0.029 0.000 2.496 249 M HA 0.251 4.731 4.480 -0.000 0.000 0.330 249 M C -0.038 176.289 176.300 0.044 0.000 1.133 249 M CA 0.013 55.327 55.300 0.024 0.000 0.964 249 M CB -0.821 31.818 32.600 0.066 0.000 1.401 249 M HN 0.896 nan 8.290 nan 0.000 0.520 250 D N -1.089 119.345 120.400 0.056 0.000 2.497 250 D HA 0.581 5.221 4.640 -0.000 0.000 0.243 250 D C 0.631 176.973 176.300 0.069 0.000 1.039 250 D CA -0.715 53.341 54.000 0.092 0.000 1.052 250 D CB 1.047 41.955 40.800 0.181 0.000 1.344 250 D HN -0.057 nan 8.370 nan 0.000 0.553 251 A N -0.498 122.393 122.820 0.119 0.000 2.238 251 A HA 0.070 4.390 4.320 -0.000 0.000 0.208 251 A C 1.761 179.474 177.584 0.214 0.000 1.177 251 A CA 0.991 53.123 52.037 0.157 0.000 0.804 251 A CB -1.258 17.854 19.000 0.187 0.000 0.823 251 A HN 0.690 nan 8.150 nan 0.000 0.482 252 T N -1.470 113.193 114.554 0.182 0.000 2.849 252 T HA -0.144 4.206 4.350 -0.000 0.000 0.270 252 T C 1.668 176.381 174.700 0.022 0.000 1.066 252 T CA 1.411 63.569 62.100 0.096 0.000 1.130 252 T CB -0.645 68.331 68.868 0.180 0.000 0.864 252 T HN 0.357 nan 8.240 nan 0.000 0.481 253 L N 1.847 123.067 121.223 -0.005 0.000 2.191 253 L HA -0.034 4.306 4.340 -0.000 0.000 0.212 253 L C 3.056 179.863 176.870 -0.106 0.000 1.103 253 L CA 1.611 56.388 54.840 -0.105 0.000 0.769 253 L CB -0.898 41.019 42.059 -0.238 0.000 0.908 253 L HN 0.555 nan 8.230 nan 0.000 0.438 254 T N -3.159 111.353 114.554 -0.070 0.000 3.107 254 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 254 T C 0.759 175.370 174.700 -0.148 0.000 1.096 254 T CA -0.325 61.734 62.100 -0.068 0.000 1.012 254 T CB -0.386 68.501 68.868 0.031 0.000 0.977 254 T HN 0.049 nan 8.240 nan 0.000 0.527 255 I N 3.173 123.567 120.570 -0.294 0.000 2.662 255 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 255 I C -1.274 174.620 176.117 -0.371 0.000 1.161 255 I CA -1.765 59.256 61.300 -0.464 0.000 1.415 255 I CB 1.032 38.680 38.000 -0.587 0.000 1.385 255 I HN 0.030 nan 8.210 nan 0.000 0.552 256 P HA -0.224 nan 4.420 nan 0.000 0.216 256 P C 1.707 178.521 177.300 -0.810 0.000 1.157 256 P CA 1.347 64.059 63.100 -0.647 0.000 0.880 256 P CB -0.010 31.467 31.700 -0.372 0.000 0.791 257 V N -3.338 116.348 119.914 -0.380 0.000 2.515 257 V HA -0.171 3.949 4.120 -0.000 0.000 0.250 257 V C 2.079 178.078 176.094 -0.158 0.000 1.058 257 V CA 1.755 63.946 62.300 -0.183 0.000 1.064 257 V CB -1.749 30.031 31.823 -0.071 0.000 0.675 257 V HN -0.058 nan 8.190 nan 0.000 0.461 258 V N 1.252 121.042 119.914 -0.207 0.000 2.270 258 V HA -0.135 3.985 4.120 -0.000 0.000 0.245 258 V C 3.155 179.168 176.094 -0.135 0.000 1.043 258 V CA 2.260 64.473 62.300 -0.146 0.000 1.014 258 V CB -1.376 30.360 31.823 -0.146 0.000 0.645 258 V HN 0.634 nan 8.190 nan 0.000 0.447 259 A N -0.680 121.999 122.820 -0.236 0.000 1.908 259 A HA -0.230 4.089 4.320 -0.000 0.000 0.218 259 A C 2.090 179.648 177.584 -0.043 0.000 1.181 259 A CA 2.022 53.950 52.037 -0.181 0.000 0.627 259 A CB -0.794 18.058 19.000 -0.246 0.000 0.818 259 A HN 0.577 nan 8.150 nan 0.000 0.445 260 Y N 0.298 120.604 120.300 0.009 0.000 2.274 260 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 260 Y C 2.334 178.278 175.900 0.073 0.000 1.145 260 Y CA 0.963 59.083 58.100 0.032 0.000 1.203 260 Y CB -0.849 37.627 38.460 0.026 0.000 0.984 260 Y HN 0.476 nan 8.280 nan 0.000 0.533 261 E N -0.128 120.197 120.200 0.207 0.000 2.152 261 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 261 E C 2.145 178.849 176.600 0.174 0.000 0.983 261 E CA 0.805 57.356 56.400 0.251 0.000 0.818 261 E CB -0.249 29.597 29.700 0.244 0.000 0.758 261 E HN 0.442 nan 8.360 nan 0.000 0.467 262 I N 0.951 121.560 120.570 0.066 0.000 2.163 262 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 262 I C 2.749 178.924 176.117 0.098 0.000 1.085 262 I CA 1.191 62.505 61.300 0.024 0.000 1.347 262 I CB -0.257 37.722 38.000 -0.035 0.000 1.044 262 I HN 0.043 nan 8.210 nan 0.000 0.408 263 R N 0.898 121.465 120.500 0.111 0.000 2.073 263 R HA -0.196 4.144 4.340 -0.000 0.000 0.234 263 R C 1.922 178.299 176.300 0.129 0.000 1.134 263 R CA 2.005 58.169 56.100 0.107 0.000 0.952 263 R CB -0.159 30.208 30.300 0.111 0.000 0.850 263 R HN 0.273 nan 8.270 nan 0.000 0.433 264 D N -0.108 120.409 120.400 0.194 0.000 2.117 264 D HA -0.193 4.447 4.640 -0.000 0.000 0.197 264 D C 1.533 177.992 176.300 0.266 0.000 0.987 264 D CA 1.122 55.281 54.000 0.265 0.000 0.829 264 D CB -0.326 40.706 40.800 0.387 0.000 0.961 264 D HN 0.228 nan 8.370 nan 0.000 0.460 265 F N 1.062 120.963 119.950 -0.082 0.000 2.134 265 F HA -0.113 4.414 4.527 0.000 0.000 0.299 265 F C 2.037 177.729 175.800 -0.179 0.000 1.097 265 F CA 1.128 58.801 58.000 -0.545 0.000 1.264 265 F CB -0.179 38.306 39.000 -0.859 0.000 1.001 265 F HN -0.105 nan 8.300 nan 0.000 0.479 266 L N -0.079 121.126 121.223 -0.030 0.000 2.141 266 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 266 L C 2.322 179.128 176.870 -0.106 0.000 1.094 266 L CA 1.354 56.146 54.840 -0.080 0.000 0.763 266 L CB -0.618 41.458 42.059 0.028 0.000 0.908 266 L HN 0.202 nan 8.230 nan 0.000 0.437 267 E N -0.527 119.648 120.200 -0.042 0.000 2.076 267 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 267 E C 2.308 178.890 176.600 -0.031 0.000 0.979 267 E CA 0.845 57.231 56.400 -0.022 0.000 0.807 267 E CB 0.078 29.791 29.700 0.023 0.000 0.761 267 E HN 0.221 nan 8.360 nan 0.000 0.454 268 V N 1.226 121.141 119.914 0.001 0.000 2.343 268 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 268 V C 2.267 178.327 176.094 -0.057 0.000 1.051 268 V CA 1.861 64.183 62.300 0.037 0.000 1.036 268 V CB -0.420 31.533 31.823 0.216 0.000 0.654 268 V HN 0.197 nan 8.190 nan 0.000 0.451 269 S N 0.267 115.843 115.700 -0.207 0.000 2.370 269 S HA -0.207 4.263 4.470 -0.000 0.000 0.226 269 S C 2.206 176.636 174.600 -0.284 0.000 1.033 269 S CA 1.507 59.555 58.200 -0.253 0.000 1.011 269 S CB -0.526 62.476 63.200 -0.329 0.000 0.852 269 S HN 0.667 nan 8.310 nan 0.000 0.457 270 A N 1.619 124.316 122.820 -0.205 0.000 1.930 270 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 270 A C 2.048 179.538 177.584 -0.157 0.000 1.175 270 A CA 1.457 53.383 52.037 -0.184 0.000 0.627 270 A CB -0.403 18.528 19.000 -0.115 0.000 0.815 270 A HN 0.458 nan 8.150 nan 0.000 0.443 271 K N -0.355 119.984 120.400 -0.101 0.000 2.057 271 K HA -0.011 4.308 4.320 -0.000 0.000 0.207 271 K C 1.803 178.365 176.600 -0.063 0.000 1.049 271 K CA 1.351 57.598 56.287 -0.065 0.000 0.931 271 K CB -0.351 32.134 32.500 -0.024 0.000 0.714 271 K HN 0.448 nan 8.250 nan 0.000 0.440 272 L N 0.958 122.157 121.223 -0.040 0.000 2.093 272 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 272 L C 2.261 179.135 176.870 0.006 0.000 1.085 272 L CA 1.242 56.140 54.840 0.097 0.000 0.755 272 L CB -0.244 41.970 42.059 0.258 0.000 0.904 272 L HN 0.127 nan 8.230 nan 0.000 0.435 273 K N -0.160 120.017 120.400 -0.372 0.000 2.057 273 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 273 K C 2.058 178.557 176.600 -0.168 0.000 1.050 273 K CA 1.320 57.333 56.287 -0.456 0.000 0.935 273 K CB -0.037 32.101 32.500 -0.602 0.000 0.715 273 K HN 0.271 nan 8.250 nan 0.000 0.439 274 E N 0.995 121.109 120.200 -0.143 0.000 2.072 274 E HA -0.232 4.118 4.350 -0.000 0.000 0.191 274 E C 1.609 178.149 176.600 -0.100 0.000 0.985 274 E CA 1.613 57.954 56.400 -0.099 0.000 0.801 274 E CB 0.051 29.699 29.700 -0.087 0.000 0.750 274 E HN 0.200 nan 8.360 nan 0.000 0.452 275 D N -0.832 119.483 120.400 -0.143 0.000 2.117 275 D HA -0.159 4.480 4.640 -0.000 0.000 0.198 275 D C 1.695 177.785 176.300 -0.350 0.000 0.982 275 D CA 1.190 55.026 54.000 -0.273 0.000 0.828 275 D CB 0.129 40.693 40.800 -0.393 0.000 0.967 275 D HN 0.253 nan 8.370 nan 0.000 0.464 276 H N -0.633 118.435 119.070 -0.005 0.000 2.648 276 H HA 0.403 4.959 4.556 -0.000 0.000 0.265 276 H C 1.564 176.920 175.328 0.046 0.000 0.961 276 H CA 0.527 56.586 56.048 0.019 0.000 1.185 276 H CB 0.533 30.314 29.762 0.031 0.000 1.449 276 H HN 0.204 nan 8.280 nan 0.000 0.523 277 A N 1.752 124.638 122.820 0.110 0.000 5.318 277 A HA -0.354 3.965 4.320 -0.000 0.000 0.329 277 A C 1.539 179.196 177.584 0.122 0.000 1.789 277 A CA 1.916 53.999 52.037 0.076 0.000 0.711 277 A CB -1.413 17.615 19.000 0.047 0.000 1.398 277 A HN 0.409 nan 8.150 nan 0.000 0.392 278 D N -0.014 120.455 120.400 0.114 0.000 2.350 278 D HA 0.083 4.722 4.640 -0.000 0.000 0.216 278 D C 1.619 178.041 176.300 0.202 0.000 0.968 278 D CA 1.187 55.268 54.000 0.135 0.000 0.894 278 D CB -0.225 40.652 40.800 0.128 0.000 0.909 278 D HN 0.458 nan 8.370 nan 0.000 0.520 279 L N -0.395 120.956 121.223 0.214 0.000 2.558 279 L HA 0.029 4.369 4.340 -0.000 0.000 0.225 279 L C 1.923 178.840 176.870 0.078 0.000 1.128 279 L CA -0.190 54.806 54.840 0.259 0.000 0.868 279 L CB -0.145 42.035 42.059 0.202 0.000 1.006 279 L HN -0.068 nan 8.230 nan 0.000 0.454 280 F N 2.880 122.781 119.950 -0.081 0.000 2.091 280 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 280 F C -0.677 174.885 175.800 -0.397 0.000 1.103 280 F CA 1.642 59.525 58.000 -0.196 0.000 1.228 280 F CB -1.239 37.689 39.000 -0.120 0.000 0.984 280 F HN 0.089 nan 8.300 nan 0.000 0.477 281 P HA -0.098 nan 4.420 nan 0.000 0.234 281 P C 0.628 177.210 177.300 -1.196 0.000 1.167 281 P CA 1.301 63.529 63.100 -1.453 0.000 0.763 281 P CB -0.299 30.366 31.700 -1.726 0.000 0.835 282 F N -2.047 117.658 119.950 -0.407 0.000 2.653 282 F HA 0.241 4.768 4.527 -0.001 0.000 0.304 282 F C 1.768 177.427 175.800 -0.235 0.000 1.092 282 F CA -0.166 57.677 58.000 -0.261 0.000 1.279 282 F CB -0.906 37.998 39.000 -0.160 0.000 1.044 282 F HN -0.208 nan 8.300 nan 0.000 0.564 283 L N -0.148 120.923 121.223 -0.253 0.000 2.083 283 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 283 L C 2.669 179.489 176.870 -0.083 0.000 1.083 283 L CA 1.582 56.289 54.840 -0.222 0.000 0.752 283 L CB -1.054 40.753 42.059 -0.420 0.000 0.899 283 L HN 0.345 nan 8.230 nan 0.000 0.433 284 G N -0.494 108.248 108.800 -0.096 0.000 2.404 284 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 284 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 284 G C 1.772 176.684 174.900 0.020 0.000 1.174 284 G CA 0.737 45.826 45.100 -0.020 0.000 0.780 284 G HN 0.456 nan 8.290 nan 0.000 0.537 285 A N 1.145 123.989 122.820 0.040 0.000 1.933 285 A HA 0.030 4.349 4.320 -0.000 0.000 0.218 285 A C 2.317 179.933 177.584 0.054 0.000 1.175 285 A CA 1.442 53.517 52.037 0.064 0.000 0.628 285 A CB -0.420 18.649 19.000 0.115 0.000 0.814 285 A HN 0.814 nan 8.150 nan 0.000 0.444 286 I N -5.432 115.174 120.570 0.060 0.000 3.812 286 I HA 0.329 4.498 4.170 -0.000 0.000 0.320 286 I C 0.428 176.581 176.117 0.061 0.000 1.276 286 I CA -0.192 61.147 61.300 0.065 0.000 1.164 286 I CB 0.015 38.063 38.000 0.080 0.000 1.009 286 I HN 0.081 nan 8.210 nan 0.000 0.431 287 R N 1.484 122.012 120.500 0.046 0.000 3.416 287 R HA -0.213 4.127 4.340 -0.000 0.000 0.263 287 R C 0.064 176.377 176.300 0.022 0.000 1.053 287 R CA 0.567 56.683 56.100 0.027 0.000 0.705 287 R CB -3.035 27.269 30.300 0.007 0.000 1.124 287 R HN 0.636 nan 8.270 nan 0.000 0.444 288 H N 0.300 119.353 119.070 -0.029 0.000 2.764 288 H HA 0.090 4.646 4.556 -0.001 0.000 0.341 288 H C -1.307 174.007 175.328 -0.022 0.000 1.072 288 H CA -1.822 54.206 56.048 -0.033 0.000 1.444 288 H CB 1.224 30.924 29.762 -0.103 0.000 1.458 288 H HN -0.078 nan 8.280 nan 0.000 0.572 289 P HA -0.116 nan 4.420 nan 0.000 0.219 289 P C 0.812 178.229 177.300 0.195 0.000 1.146 289 P CA 0.955 64.096 63.100 0.069 0.000 0.808 289 P CB 0.411 32.106 31.700 -0.008 0.000 0.779 290 D N -0.693 119.954 120.400 0.413 0.000 2.263 290 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 290 D C 1.950 178.307 176.300 0.096 0.000 0.971 290 D CA 1.084 55.212 54.000 0.213 0.000 0.867 290 D CB -0.621 40.266 40.800 0.146 0.000 0.929 290 D HN 0.078 nan 8.370 nan 0.000 0.492 291 A N 0.836 123.696 122.820 0.066 0.000 1.978 291 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 291 A C 1.925 179.554 177.584 0.075 0.000 1.170 291 A CA 0.846 52.896 52.037 0.021 0.000 0.636 291 A CB -0.440 18.566 19.000 0.010 0.000 0.810 291 A HN 0.130 nan 8.150 nan 0.000 0.448 292 I N 0.125 120.746 120.570 0.084 0.000 2.567 292 I HA -0.179 3.991 4.170 -0.000 0.000 0.257 292 I C 1.950 178.129 176.117 0.105 0.000 1.184 292 I CA 1.159 62.511 61.300 0.087 0.000 1.451 292 I CB -1.053 36.983 38.000 0.060 0.000 1.089 292 I HN 0.346 nan 8.210 nan 0.000 0.441 293 K N 0.215 120.686 120.400 0.118 0.000 2.442 293 K HA -0.008 4.312 4.320 -0.000 0.000 0.198 293 K C 1.210 177.982 176.600 0.286 0.000 1.042 293 K CA 0.756 57.129 56.287 0.144 0.000 0.958 293 K CB -0.008 32.578 32.500 0.144 0.000 0.766 293 K HN 0.317 nan 8.250 nan 0.000 0.474 294 L N 0.106 121.506 121.223 0.294 0.000 3.066 294 L HA 0.277 4.617 4.340 -0.000 0.000 0.265 294 L C 0.269 177.379 176.870 0.401 0.000 1.232 294 L CA -0.598 54.508 54.840 0.443 0.000 1.031 294 L CB 0.615 42.877 42.059 0.337 0.000 1.379 294 L HN -0.035 nan 8.230 nan 0.000 0.563 295 A N 0.342 123.336 122.820 0.291 0.000 2.271 295 A HA 0.514 4.834 4.320 -0.000 0.000 0.288 295 A C -1.584 176.143 177.584 0.240 0.000 1.094 295 A CA -1.165 51.012 52.037 0.233 0.000 0.828 295 A CB 0.238 19.328 19.000 0.149 0.000 1.091 295 A HN -0.032 nan 8.150 nan 0.000 0.493 296 P HA -0.164 nan 4.420 nan 0.000 0.218 296 P C 1.927 179.279 177.300 0.087 0.000 1.148 296 P CA 2.300 65.487 63.100 0.146 0.000 0.822 296 P CB -0.030 31.785 31.700 0.191 0.000 0.784 297 R N -0.024 120.516 120.500 0.067 0.000 2.152 297 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 297 R C 2.246 178.508 176.300 -0.063 0.000 1.117 297 R CA 2.142 58.248 56.100 0.010 0.000 0.981 297 R CB -2.144 28.163 30.300 0.012 0.000 0.870 297 R HN 0.264 nan 8.270 nan 0.000 0.451 298 S N -0.583 115.054 115.700 -0.105 0.000 2.428 298 S HA 0.152 4.622 4.470 -0.000 0.000 0.230 298 S C -0.222 173.901 174.600 -0.795 0.000 1.014 298 S CA 0.601 58.549 58.200 -0.420 0.000 0.957 298 S CB 0.083 63.026 63.200 -0.430 0.000 0.784 298 S HN 0.560 nan 8.310 nan 0.000 0.499 299 F N 0.672 120.655 119.950 0.054 0.000 2.708 299 F HA 0.345 4.872 4.527 -0.001 0.000 0.344 299 F C -2.175 173.591 175.800 -0.056 0.000 1.447 299 F CA -2.080 55.934 58.000 0.024 0.000 1.140 299 F CB 1.230 40.266 39.000 0.060 0.000 1.657 299 F HN -0.064 nan 8.300 nan 0.000 0.598 300 P HA -0.118 nan 4.420 nan 0.000 0.217 300 P C 0.934 178.201 177.300 -0.054 0.000 1.151 300 P CA 1.450 64.540 63.100 -0.016 0.000 0.828 300 P CB 0.491 32.182 31.700 -0.015 0.000 0.788 301 N N -0.135 118.543 118.700 -0.036 0.000 2.171 301 N HA -0.082 4.657 4.740 -0.000 0.000 0.184 301 N C 1.862 177.294 175.510 -0.130 0.000 1.021 301 N CA 0.659 53.663 53.050 -0.078 0.000 0.854 301 N CB -0.864 37.588 38.487 -0.058 0.000 0.994 301 N HN 0.082 nan 8.380 nan 0.000 0.426 302 L N 1.647 122.810 121.223 -0.101 0.000 2.046 302 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 302 L C 2.195 178.848 176.870 -0.361 0.000 1.077 302 L CA 1.447 56.175 54.840 -0.187 0.000 0.747 302 L CB -0.950 41.018 42.059 -0.152 0.000 0.896 302 L HN 0.085 nan 8.230 nan 0.000 0.432 303 A N -1.374 121.222 122.820 -0.374 0.000 1.933 303 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 303 A C 2.366 179.435 177.584 -0.859 0.000 1.175 303 A CA 1.951 53.535 52.037 -0.756 0.000 0.628 303 A CB -0.942 17.667 19.000 -0.651 0.000 0.814 303 A HN 0.548 nan 8.150 nan 0.000 0.444 304 S N 0.004 115.452 115.700 -0.419 0.000 2.356 304 S HA -0.078 4.392 4.470 -0.000 0.000 0.223 304 S C 2.324 176.813 174.600 -0.185 0.000 1.032 304 S CA 1.302 59.377 58.200 -0.209 0.000 1.005 304 S CB -0.526 62.602 63.200 -0.120 0.000 0.867 304 S HN 0.815 nan 8.310 nan 0.000 0.449 305 A N 1.423 124.070 122.820 -0.289 0.000 1.933 305 A HA 0.150 4.470 4.320 -0.000 0.000 0.218 305 A C 2.327 179.545 177.584 -0.609 0.000 1.175 305 A CA 1.672 53.510 52.037 -0.332 0.000 0.628 305 A CB -0.980 17.837 19.000 -0.306 0.000 0.814 305 A HN 0.516 nan 8.150 nan 0.000 0.444 306 A N -1.093 121.216 122.820 -0.851 0.000 1.929 306 A HA 0.114 4.433 4.320 -0.000 0.000 0.216 306 A C 1.875 179.451 177.584 -0.012 0.000 1.176 306 A CA 1.326 52.868 52.037 -0.824 0.000 0.628 306 A CB -0.606 18.038 19.000 -0.594 0.000 0.816 306 A HN 0.412 nan 8.150 nan 0.000 0.444 307 F N -1.538 118.356 119.950 -0.093 0.000 2.186 307 F HA -0.070 4.456 4.527 -0.001 0.000 0.299 307 F C 2.164 177.993 175.800 0.049 0.000 1.090 307 F CA 0.440 58.442 58.000 0.003 0.000 1.307 307 F CB -1.465 37.538 39.000 0.006 0.000 1.019 307 F HN 0.445 nan 8.300 nan 0.000 0.489 308 Y N -0.866 119.513 120.300 0.132 0.000 2.114 308 Y HA -0.297 4.253 4.550 -0.000 0.000 0.284 308 Y C 2.583 178.550 175.900 0.111 0.000 1.143 308 Y CA 1.929 60.080 58.100 0.084 0.000 1.135 308 Y CB -0.896 37.589 38.460 0.042 0.000 0.980 308 Y HN 0.112 nan 8.280 nan 0.000 0.499 309 W N 0.367 121.702 121.300 0.059 0.000 2.335 309 W HA -0.249 4.410 4.660 -0.000 0.000 0.311 309 W C 2.839 179.353 176.519 -0.009 0.000 1.213 309 W CA 2.603 59.973 57.345 0.043 0.000 1.274 309 W CB -0.914 28.639 29.460 0.156 0.000 1.148 309 W HN 0.136 nan 8.180 nan 0.000 0.498 310 S N 0.553 116.334 115.700 0.135 0.000 2.368 310 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 310 S C 2.012 176.480 174.600 -0.220 0.000 1.030 310 S CA 2.036 60.188 58.200 -0.079 0.000 0.999 310 S CB -0.666 62.632 63.200 0.164 0.000 0.844 310 S HN 0.511 nan 8.310 nan 0.000 0.459 311 K N 0.218 120.520 120.400 -0.163 0.000 2.155 311 K HA 0.014 4.333 4.320 -0.000 0.000 0.203 311 K C 1.919 178.360 176.600 -0.264 0.000 1.052 311 K CA 0.978 57.150 56.287 -0.192 0.000 0.948 311 K CB -0.151 32.260 32.500 -0.149 0.000 0.728 311 K HN 0.114 nan 8.250 nan 0.000 0.448 312 K N 0.886 121.074 120.400 -0.354 0.000 2.155 312 K HA -0.037 4.283 4.320 -0.000 0.000 0.203 312 K C 1.819 178.209 176.600 -0.349 0.000 1.052 312 K CA 0.990 57.067 56.287 -0.350 0.000 0.948 312 K CB 0.071 32.342 32.500 -0.382 0.000 0.728 312 K HN 0.316 nan 8.250 nan 0.000 0.448 313 E N 0.794 120.692 120.200 -0.503 0.000 2.299 313 E HA 0.007 4.356 4.350 -0.000 0.000 0.193 313 E C 0.247 176.649 176.600 -0.331 0.000 0.998 313 E CA 0.418 56.508 56.400 -0.517 0.000 0.851 313 E CB 0.066 29.205 29.700 -0.934 0.000 0.795 313 E HN 0.250 nan 8.360 nan 0.000 0.492 324 T N -0.645 113.996 114.554 0.144 0.000 3.067 324 T HA 0.330 4.679 4.350 -0.000 0.000 0.257 324 T C 0.797 175.614 174.700 0.195 0.000 1.105 324 T CA 0.136 62.371 62.100 0.224 0.000 1.104 324 T CB -0.499 68.544 68.868 0.291 0.000 0.925 324 T HN 0.538 nan 8.240 nan 0.000 0.498 325 I N 3.299 123.936 120.570 0.113 0.000 2.517 325 I HA 0.235 4.405 4.170 -0.000 0.000 0.285 325 I C 0.357 176.512 176.117 0.063 0.000 1.106 325 I CA -0.221 61.112 61.300 0.056 0.000 1.402 325 I CB 0.019 38.033 38.000 0.022 0.000 1.399 325 I HN 0.331 nan 8.210 nan 0.000 0.535 326 Q N 7.605 127.431 119.800 0.043 0.000 2.259 326 Q HA 0.381 4.721 4.340 -0.000 0.000 0.246 326 Q C -2.135 173.882 176.000 0.029 0.000 0.920 326 Q CA -1.999 53.836 55.803 0.054 0.000 0.895 326 Q CB 0.497 29.255 28.738 0.033 0.000 1.220 326 Q HN 0.310 nan 8.270 nan 0.000 0.439 327 P HA -0.006 nan 4.420 nan 0.000 0.261 327 P C 0.589 177.894 177.300 0.008 0.000 1.183 327 P CA 1.234 64.346 63.100 0.020 0.000 0.761 327 P CB 0.243 31.957 31.700 0.023 0.000 0.785 328 G N 2.068 110.869 108.800 0.001 0.000 2.213 328 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.236 328 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.236 328 G C 0.423 175.317 174.900 -0.010 0.000 0.991 328 G CA -0.049 45.047 45.100 -0.006 0.000 0.629 328 G HN 0.851 nan 8.290 nan 0.000 0.517 329 A N 0.589 123.401 122.820 -0.012 0.000 2.425 329 A HA 0.716 5.036 4.320 -0.000 0.000 0.249 329 A C 1.525 179.095 177.584 -0.024 0.000 1.084 329 A CA 1.230 53.252 52.037 -0.024 0.000 0.781 329 A CB 0.639 19.618 19.000 -0.035 0.000 1.019 329 A HN 1.596 nan 8.150 nan 0.000 0.490 330 S N 1.740 117.423 115.700 -0.029 0.000 2.503 330 S HA 0.072 4.542 4.470 -0.000 0.000 0.215 330 S C 0.709 175.279 174.600 -0.049 0.000 1.003 330 S CA 0.545 58.727 58.200 -0.030 0.000 0.910 330 S CB -0.482 62.706 63.200 -0.020 0.000 0.790 330 S HN 0.905 nan 8.310 nan 0.000 0.514 331 V N 2.685 122.556 119.914 -0.072 0.000 2.872 331 V HA 0.271 4.391 4.120 -0.000 0.000 0.307 331 V C -0.261 175.776 176.094 -0.096 0.000 1.072 331 V CA 0.116 62.353 62.300 -0.105 0.000 1.148 331 V CB 0.764 32.498 31.823 -0.147 0.000 0.954 331 V HN 0.393 nan 8.190 nan 0.000 0.490 332 K N 3.904 124.243 120.400 -0.103 0.000 2.208 332 K HA 0.381 4.701 4.320 -0.000 0.000 0.247 332 K C 0.658 177.178 176.600 -0.134 0.000 0.953 332 K CA -0.669 55.567 56.287 -0.085 0.000 0.837 332 K CB 1.965 34.435 32.500 -0.051 0.000 1.131 332 K HN 0.684 nan 8.250 nan 0.000 0.431 333 E N 0.152 120.282 120.200 -0.115 0.000 2.118 333 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 333 E C 1.644 178.157 176.600 -0.145 0.000 0.992 333 E CA 1.549 57.845 56.400 -0.173 0.000 0.804 333 E CB -0.044 29.639 29.700 -0.028 0.000 0.741 333 E HN 0.612 nan 8.360 nan 0.000 0.458 334 T N -0.332 114.187 114.554 -0.058 0.000 2.867 334 T HA -0.206 4.143 4.350 -0.000 0.000 0.268 334 T C 1.891 176.589 174.700 -0.003 0.000 1.057 334 T CA 1.517 63.609 62.100 -0.013 0.000 1.136 334 T CB -0.085 68.787 68.868 0.007 0.000 0.874 334 T HN 0.197 nan 8.240 nan 0.000 0.466 335 Q N -0.294 119.491 119.800 -0.026 0.000 2.083 335 Q HA 0.009 4.348 4.340 -0.000 0.000 0.198 335 Q C 2.375 178.386 176.000 0.020 0.000 0.969 335 Q CA 1.126 56.947 55.803 0.030 0.000 0.838 335 Q CB -0.186 28.522 28.738 -0.049 0.000 0.900 335 Q HN 0.528 nan 8.270 nan 0.000 0.436 336 L N 0.257 121.370 121.223 -0.183 0.000 2.042 336 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 336 L C 2.585 179.393 176.870 -0.104 0.000 1.076 336 L CA 1.141 55.800 54.840 -0.302 0.000 0.749 336 L CB -0.664 40.881 42.059 -0.857 0.000 0.893 336 L HN 0.301 nan 8.230 nan 0.000 0.432 337 A N 0.337 123.118 122.820 -0.064 0.000 1.902 337 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 337 A C 2.441 180.108 177.584 0.138 0.000 1.181 337 A CA 1.925 54.047 52.037 0.142 0.000 0.623 337 A CB -0.593 18.488 19.000 0.134 0.000 0.818 337 A HN 0.438 nan 8.150 nan 0.000 0.443 338 R N -2.120 118.451 120.500 0.118 0.000 2.075 338 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 338 R C 1.816 178.158 176.300 0.070 0.000 1.126 338 R CA 1.789 57.937 56.100 0.079 0.000 0.963 338 R CB -0.488 29.849 30.300 0.061 0.000 0.858 338 R HN 0.492 nan 8.270 nan 0.000 0.435 339 Y N 0.613 120.922 120.300 0.015 0.000 2.373 339 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 339 Y C 2.550 178.487 175.900 0.062 0.000 1.129 339 Y CA 1.350 59.464 58.100 0.023 0.000 1.226 339 Y CB -0.220 38.242 38.460 0.003 0.000 1.000 339 Y HN 0.085 nan 8.280 nan 0.000 0.549 340 R N 0.385 121.034 120.500 0.247 0.000 2.127 340 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 340 R C 1.849 178.245 176.300 0.160 0.000 1.134 340 R CA 1.019 57.263 56.100 0.240 0.000 0.975 340 R CB 0.031 30.519 30.300 0.313 0.000 0.865 340 R HN 0.068 nan 8.270 nan 0.000 0.447 341 R N 0.654 121.221 120.500 0.111 0.000 2.316 341 R HA 0.050 4.390 4.340 -0.000 0.000 0.202 341 R C 0.155 176.476 176.300 0.034 0.000 1.029 341 R CA 0.545 56.683 56.100 0.063 0.000 1.018 341 R CB -0.004 30.319 30.300 0.038 0.000 0.888 341 R HN 0.230 nan 8.270 nan 0.000 0.471 342 R N 1.079 121.597 120.500 0.030 0.000 2.407 342 R HA 0.234 4.574 4.340 -0.000 0.000 0.303 342 R C -0.141 176.179 176.300 0.034 0.000 0.981 342 R CA -0.396 55.707 56.100 0.005 0.000 0.905 342 R CB 1.594 31.867 30.300 -0.046 0.000 1.099 342 R HN 0.034 nan 8.270 nan 0.000 0.459 343 E N 2.711 122.924 120.200 0.022 0.000 2.313 343 E HA 0.175 4.525 4.350 -0.000 0.000 0.272 343 E C -0.029 176.579 176.600 0.014 0.000 1.038 343 E CA -0.575 55.841 56.400 0.026 0.000 0.863 343 E CB 1.153 30.864 29.700 0.019 0.000 1.060 343 E HN 0.318 nan 8.360 nan 0.000 0.402 344 I N -1.652 118.923 120.570 0.008 0.000 3.076 344 I HA 0.491 4.661 4.170 -0.000 0.000 0.313 344 I C -0.058 176.051 176.117 -0.013 0.000 1.053 344 I CA -0.751 60.544 61.300 -0.008 0.000 1.048 344 I CB 1.603 39.588 38.000 -0.026 0.000 1.264 344 I HN 0.206 nan 8.210 nan 0.000 0.498 345 S N 0.548 116.236 115.700 -0.020 0.000 2.537 345 S HA 0.607 5.076 4.470 -0.000 0.000 0.301 345 S C 0.110 174.691 174.600 -0.030 0.000 1.092 345 S CA -0.775 57.413 58.200 -0.019 0.000 1.048 345 S CB 0.876 64.067 63.200 -0.015 0.000 1.053 345 S HN 0.669 nan 8.310 nan 0.000 0.501 346 R N 2.311 122.794 120.500 -0.029 0.000 2.700 346 R HA 0.405 4.745 4.340 -0.000 0.000 0.377 346 R C 0.441 176.725 176.300 -0.025 0.000 1.130 346 R CA 0.104 56.183 56.100 -0.035 0.000 1.055 346 R CB 0.595 30.869 30.300 -0.042 0.000 1.387 346 R HN 0.934 nan 8.270 nan 0.000 0.580 347 G N 0.830 109.618 108.800 -0.020 0.000 2.675 347 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 347 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 347 G C -0.924 173.969 174.900 -0.011 0.000 1.215 347 G CA -0.900 44.191 45.100 -0.015 0.000 0.777 347 G HN 0.103 nan 8.290 nan 0.000 0.638 348 E N -0.325 119.870 120.200 -0.009 0.000 2.232 348 E HA 0.524 4.874 4.350 -0.000 0.000 0.265 348 E C 0.044 176.641 176.600 -0.006 0.000 1.001 348 E CA -0.395 56.001 56.400 -0.006 0.000 0.870 348 E CB 1.501 31.198 29.700 -0.005 0.000 1.175 348 E HN 0.489 nan 8.360 nan 0.000 0.407 349 D N -0.690 119.707 120.400 -0.004 0.000 2.539 349 D HA 0.296 4.935 4.640 -0.000 0.000 0.232 349 D C -0.419 175.879 176.300 -0.003 0.000 1.256 349 D CA 0.095 54.092 54.000 -0.004 0.000 0.810 349 D CB 1.100 41.898 40.800 -0.003 0.000 1.090 349 D HN 0.554 nan 8.370 nan 0.000 0.519 350 G N 0.423 109.222 108.800 -0.002 0.000 2.841 350 G HA2 0.213 4.173 3.960 -0.000 0.000 0.684 350 G HA3 0.213 4.173 3.960 -0.000 0.000 0.684 350 G C 0.175 175.075 174.900 -0.001 0.000 1.273 350 G CA -0.443 44.656 45.100 -0.002 0.000 0.811 350 G HN 0.158 nan 8.290 nan 0.000 0.631 351 A N -0.131 122.689 122.820 -0.001 0.000 2.275 351 A HA 0.750 5.070 4.320 -0.000 0.000 0.212 351 A C 1.076 178.660 177.584 -0.001 0.000 1.201 351 A CA 2.134 54.171 52.037 -0.001 0.000 0.843 351 A CB -0.234 18.765 19.000 -0.001 0.000 0.873 351 A HN 2.218 nan 8.150 nan 0.000 0.492 352 E N -0.079 120.121 120.200 -0.001 0.000 2.272 352 E HA 0.647 4.997 4.350 -0.000 0.000 0.269 352 E C -0.750 175.850 176.600 -0.000 0.000 0.877 352 E CA -0.777 55.623 56.400 -0.000 0.000 0.755 352 E CB 0.780 30.480 29.700 -0.000 0.000 1.192 352 E HN 0.375 nan 8.360 nan 0.000 0.422 353 L N 1.748 122.971 121.223 0.000 0.000 2.417 353 L HA 0.419 4.758 4.340 -0.000 0.000 0.268 353 L C 1.392 178.263 176.870 0.000 0.000 1.158 353 L CA -0.701 54.139 54.840 0.000 0.000 0.819 353 L CB 1.393 43.452 42.059 0.001 0.000 1.112 353 L HN 0.803 nan 8.230 nan 0.000 0.458 354 S N 1.014 116.715 115.700 0.001 0.000 2.573 354 S HA 0.062 4.532 4.470 -0.000 0.000 0.277 354 S C 1.297 175.898 174.600 0.001 0.000 1.346 354 S CA -0.242 57.958 58.200 0.001 0.000 1.034 354 S CB 1.259 64.459 63.200 0.001 0.000 0.879 354 S HN 0.807 nan 8.310 nan 0.000 0.528 355 G N 0.591 109.391 108.800 0.001 0.000 2.442 355 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 355 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 355 G C 1.211 176.111 174.900 0.001 0.000 1.141 355 G CA 0.981 46.082 45.100 0.001 0.000 0.763 355 G HN 0.919 nan 8.290 nan 0.000 0.554 356 E N -0.042 120.159 120.200 0.001 0.000 2.072 356 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 356 E C 2.469 179.070 176.600 0.001 0.000 0.985 356 E CA 0.667 57.068 56.400 0.001 0.000 0.801 356 E CB -0.176 29.524 29.700 0.001 0.000 0.750 356 E HN 0.518 nan 8.360 nan 0.000 0.452 357 I N 0.288 120.859 120.570 0.001 0.000 2.353 357 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 357 I C 2.623 178.741 176.117 0.001 0.000 1.119 357 I CA 0.569 61.870 61.300 0.002 0.000 1.417 357 I CB -0.236 37.765 38.000 0.002 0.000 1.078 357 I HN 0.131 nan 8.210 nan 0.000 0.421 358 S N 0.620 116.320 115.700 0.001 0.000 2.370 358 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 358 S C 2.193 176.794 174.600 0.001 0.000 1.033 358 S CA 1.611 59.812 58.200 0.001 0.000 1.011 358 S CB -0.153 63.048 63.200 0.001 0.000 0.852 358 S HN 0.509 nan 8.310 nan 0.000 0.457 359 A N 0.921 123.741 122.820 0.001 0.000 1.930 359 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 359 A C 2.045 179.630 177.584 0.001 0.000 1.175 359 A CA 1.225 53.263 52.037 0.001 0.000 0.627 359 A CB -0.612 18.389 19.000 0.001 0.000 0.815 359 A HN 0.606 nan 8.150 nan 0.000 0.443 360 I N -0.673 119.898 120.570 0.002 0.000 2.252 360 I HA -0.257 3.913 4.170 -0.000 0.000 0.245 360 I C 2.527 178.645 176.117 0.002 0.000 1.102 360 I CA 1.019 62.320 61.300 0.002 0.000 1.385 360 I CB -0.316 37.685 38.000 0.002 0.000 1.064 360 I HN 0.240 nan 8.210 nan 0.000 0.414 361 M N 0.572 120.173 119.600 0.002 0.000 2.149 361 M HA -0.206 4.273 4.480 -0.000 0.000 0.261 361 M C 2.185 178.486 176.300 0.001 0.000 1.064 361 M CA 1.731 57.032 55.300 0.002 0.000 1.102 361 M CB -1.109 31.492 32.600 0.002 0.000 1.369 361 M HN 0.187 nan 8.290 nan 0.000 0.408 362 K N -0.194 120.206 120.400 0.001 0.000 2.152 362 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 362 K C 1.935 178.536 176.600 0.001 0.000 1.048 362 K CA 1.258 57.545 56.287 0.001 0.000 0.933 362 K CB -0.268 32.232 32.500 0.001 0.000 0.721 362 K HN 0.370 nan 8.250 nan 0.000 0.447 363 M N 0.529 120.130 119.600 0.001 0.000 2.279 363 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 363 M C 1.856 178.157 176.300 0.001 0.000 1.062 363 M CA 1.399 56.700 55.300 0.001 0.000 1.099 363 M CB -0.232 32.369 32.600 0.002 0.000 1.394 363 M HN 0.222 nan 8.290 nan 0.000 0.426 364 I N -4.232 116.339 120.570 0.001 0.000 3.974 364 I HA 0.503 4.673 4.170 -0.000 0.000 0.334 364 I C 0.856 176.974 176.117 0.001 0.000 1.437 364 I CA 0.076 61.377 61.300 0.001 0.000 1.113 364 I CB -0.027 37.974 38.000 0.002 0.000 1.063 364 I HN 0.330 nan 8.210 nan 0.000 0.400 365 G N 1.583 110.383 108.800 0.001 0.000 2.136 365 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.242 365 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.242 365 G C -0.023 174.878 174.900 0.001 0.000 0.989 365 G CA 0.094 45.195 45.100 0.001 0.000 0.682 365 G HN 0.303 nan 8.290 nan 0.000 0.522 366 V N 1.375 121.290 119.914 0.001 0.000 2.394 366 V HA 0.548 4.667 4.120 -0.000 0.000 0.282 366 V C 1.572 177.667 176.094 0.001 0.000 1.031 366 V CA 0.539 62.840 62.300 0.001 0.000 0.881 366 V CB 1.414 33.238 31.823 0.001 0.000 0.982 366 V HN 0.639 nan 8.190 nan 0.000 0.451 367 T N 0.633 115.188 114.554 0.001 0.000 3.065 367 T HA 0.510 4.860 4.350 -0.000 0.000 0.252 367 T C 0.731 175.432 174.700 0.001 0.000 1.099 367 T CA 0.466 62.566 62.100 0.001 0.000 1.063 367 T CB 0.424 69.293 68.868 0.000 0.000 0.948 367 T HN 1.271 nan 8.240 nan 0.000 0.506 368 G N 0.563 109.364 108.800 0.001 0.000 2.359 368 G HA2 0.361 4.321 3.960 -0.000 0.000 0.293 368 G HA3 0.361 4.321 3.960 -0.000 0.000 0.293 368 G C -1.691 173.209 174.900 0.001 0.000 1.300 368 G CA -1.162 43.938 45.100 0.001 0.000 0.888 368 G HN 0.348 nan 8.290 nan 0.000 0.541 369 L N 0.595 121.818 121.223 0.001 0.000 2.439 369 L HA 0.441 4.781 4.340 -0.000 0.000 0.269 369 L C 0.670 177.540 176.870 0.001 0.000 1.179 369 L CA -0.554 54.286 54.840 0.001 0.000 0.828 369 L CB 1.013 43.073 42.059 0.001 0.000 1.106 369 L HN 0.639 nan 8.230 nan 0.000 0.467 370 N N 0.000 118.701 118.700 0.001 0.000 1.763 370 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 370 N CA 0.000 53.051 53.050 0.001 0.000 0.885 370 N CB 0.000 38.488 38.487 0.001 0.000 1.341 370 N HN 0.000 nan 8.380 nan 0.000 0.667