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 1hav_1_B DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MXGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NIDK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.563 174.600 -0.062 0.000 1.055 1 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 T N 1.334 115.850 114.554 -0.062 0.000 2.788 2 T HA 0.006 4.354 4.350 -0.003 0.000 0.268 2 T C 1.725 176.379 174.700 -0.076 0.000 1.044 2 T CA 1.893 63.949 62.100 -0.075 0.000 1.139 2 T CB -0.712 68.115 68.868 -0.069 0.000 0.867 2 T HN 0.474 nan 8.240 nan 0.000 0.454 3 L N 0.509 121.695 121.223 -0.062 0.000 2.056 3 L HA -0.076 4.262 4.340 -0.003 0.000 0.207 3 L C 2.749 179.580 176.870 -0.066 0.000 1.078 3 L CA 1.428 56.233 54.840 -0.057 0.000 0.749 3 L CB -0.468 41.565 42.059 -0.043 0.000 0.901 3 L HN 0.346 nan 8.230 nan 0.000 0.433 4 E N 0.641 120.798 120.200 -0.072 0.000 2.051 4 E HA -0.235 4.113 4.350 -0.003 0.000 0.192 4 E C 2.239 178.758 176.600 -0.134 0.000 0.991 4 E CA 1.288 57.635 56.400 -0.087 0.000 0.799 4 E CB 0.154 29.805 29.700 -0.081 0.000 0.748 4 E HN 0.318 nan 8.360 nan 0.000 0.449 5 I N 1.121 121.594 120.570 -0.160 0.000 2.394 5 I HA -0.153 4.015 4.170 -0.003 0.000 0.251 5 I C 2.551 178.573 176.117 -0.157 0.000 1.136 5 I CA 1.121 62.290 61.300 -0.217 0.000 1.425 5 I CB -1.541 36.335 38.000 -0.207 0.000 1.079 5 I HN 0.165 nan 8.210 nan 0.000 0.425 6 A N 1.287 124.038 122.820 -0.116 0.000 1.933 6 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 6 A C 2.518 180.061 177.584 -0.069 0.000 1.175 6 A CA 1.799 53.783 52.037 -0.089 0.000 0.628 6 A CB -1.256 17.700 19.000 -0.073 0.000 0.814 6 A HN 0.419 nan 8.150 nan 0.000 0.444 7 G N -0.090 108.670 108.800 -0.067 0.000 2.418 7 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.217 7 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.217 7 G C 1.531 176.407 174.900 -0.040 0.000 1.158 7 G CA 1.017 46.089 45.100 -0.046 0.000 0.771 7 G HN 0.439 nan 8.290 nan 0.000 0.545 8 L N 0.292 121.472 121.223 -0.071 0.000 2.083 8 L HA -0.097 4.241 4.340 -0.003 0.000 0.209 8 L C 2.957 179.814 176.870 -0.022 0.000 1.083 8 L CA 0.415 55.223 54.840 -0.054 0.000 0.752 8 L CB -0.426 41.560 42.059 -0.122 0.000 0.899 8 L HN 0.100 nan 8.230 nan 0.000 0.433 9 V N -0.423 119.465 119.914 -0.043 0.000 2.307 9 V HA -0.228 3.890 4.120 -0.003 0.000 0.245 9 V C 2.593 178.693 176.094 0.011 0.000 1.045 9 V CA 1.552 63.839 62.300 -0.021 0.000 1.024 9 V CB -0.600 31.193 31.823 -0.049 0.000 0.651 9 V HN 0.390 nan 8.190 nan 0.000 0.449 10 R N 0.382 120.885 120.500 0.005 0.000 2.103 10 R HA -0.179 4.159 4.340 -0.003 0.000 0.242 10 R C 2.320 178.654 176.300 0.057 0.000 1.142 10 R CA 1.482 57.597 56.100 0.025 0.000 0.960 10 R CB -0.373 29.934 30.300 0.011 0.000 0.858 10 R HN 0.507 nan 8.270 nan 0.000 0.439 11 K N 0.033 120.470 120.400 0.061 0.000 2.283 11 K HA -0.070 4.248 4.320 -0.003 0.000 0.202 11 K C 1.036 177.741 176.600 0.176 0.000 1.048 11 K CA 0.881 57.226 56.287 0.097 0.000 0.948 11 K CB -0.019 32.528 32.500 0.079 0.000 0.742 11 K HN 0.148 nan 8.250 nan 0.000 0.458 12 N N 0.067 118.864 118.700 0.161 0.000 2.254 12 N HA 0.032 4.770 4.740 -0.003 0.000 0.190 12 N C -0.388 175.201 175.510 0.131 0.000 1.107 12 N CA 0.013 53.182 53.050 0.198 0.000 0.869 12 N CB 0.278 38.779 38.487 0.024 0.000 0.983 12 N HN -0.040 nan 8.380 nan 0.000 0.487 13 L N 1.541 122.843 121.223 0.131 0.000 2.367 13 L HA 0.301 4.639 4.340 -0.003 0.000 0.275 13 L C 0.133 177.121 176.870 0.196 0.000 1.129 13 L CA -0.631 54.284 54.840 0.125 0.000 0.839 13 L CB 0.754 42.865 42.059 0.087 0.000 1.133 13 L HN -0.038 nan 8.230 nan 0.000 0.453 14 V N 1.566 121.620 119.914 0.234 0.000 3.130 14 V HA 0.622 4.740 4.120 -0.003 0.000 0.310 14 V C -0.573 175.671 176.094 0.251 0.000 1.158 14 V CA -1.088 61.381 62.300 0.283 0.000 1.029 14 V CB 1.990 34.086 31.823 0.454 0.000 1.057 14 V HN 0.700 nan 8.190 nan 0.000 0.436 15 Q N 1.317 121.229 119.800 0.186 0.000 2.230 15 Q HA 0.521 4.859 4.340 -0.003 0.000 0.248 15 Q C -1.574 174.638 176.000 0.353 0.000 0.915 15 Q CA -0.248 55.647 55.803 0.153 0.000 0.900 15 Q CB 2.582 31.204 28.738 -0.193 0.000 1.229 15 Q HN 0.782 nan 8.270 nan 0.000 0.439 16 F N 0.311 120.387 119.950 0.209 0.000 2.482 16 F HA 0.665 5.191 4.527 -0.002 0.000 0.331 16 F C -0.237 175.660 175.800 0.161 0.000 1.115 16 F CA -0.302 57.723 58.000 0.042 0.000 0.955 16 F CB 1.541 40.497 39.000 -0.074 0.000 1.136 16 F HN 0.525 nan 8.300 nan 0.000 0.452 17 G N 3.814 112.262 108.800 -0.588 0.000 2.642 17 G HA2 0.648 4.606 3.960 -0.003 0.000 0.293 17 G HA3 0.648 4.606 3.960 -0.003 0.000 0.293 17 G C -2.265 172.244 174.900 -0.652 0.000 1.341 17 G CA -0.855 43.879 45.100 -0.610 0.000 0.916 17 G HN 0.631 nan 8.290 nan 0.000 0.474 18 V N -0.457 119.249 119.914 -0.347 0.000 2.823 18 V HA 1.008 5.126 4.120 -0.003 0.000 0.312 18 V C 0.602 176.646 176.094 -0.082 0.000 1.072 18 V CA 0.484 62.741 62.300 -0.070 0.000 0.937 18 V CB 1.590 33.453 31.823 0.067 0.000 1.013 18 V HN 1.616 nan 8.190 nan 0.000 0.430 19 G N 2.612 111.455 108.800 0.072 0.000 2.320 19 G HA2 0.430 4.388 3.960 -0.003 0.000 0.296 19 G HA3 0.430 4.388 3.960 -0.003 0.000 0.296 19 G C -1.551 173.426 174.900 0.127 0.000 1.306 19 G CA -0.698 44.418 45.100 0.026 0.000 0.836 19 G HN 0.558 nan 8.290 nan 0.000 0.517 20 E N -0.572 119.669 120.200 0.068 0.000 2.292 20 E HA 0.367 4.715 4.350 -0.003 0.000 0.258 20 E C 0.631 177.303 176.600 0.121 0.000 1.115 20 E CA -0.832 55.606 56.400 0.063 0.000 0.929 20 E CB 1.511 31.222 29.700 0.018 0.000 1.161 20 E HN 0.348 nan 8.360 nan 0.000 0.453 21 K N 0.554 120.998 120.400 0.073 0.000 2.283 21 K HA -0.028 4.290 4.320 -0.003 0.000 0.202 21 K C 0.456 177.108 176.600 0.086 0.000 1.048 21 K CA 1.266 57.604 56.287 0.085 0.000 0.948 21 K CB 0.198 32.713 32.500 0.026 0.000 0.742 21 K HN 0.260 nan 8.250 nan 0.000 0.458 22 N N -0.351 118.379 118.700 0.051 0.000 2.365 22 N HA 0.188 4.926 4.740 -0.003 0.000 0.257 22 N C -0.209 175.307 175.510 0.010 0.000 1.287 22 N CA 0.295 53.363 53.050 0.031 0.000 0.882 22 N CB 1.492 39.990 38.487 0.018 0.000 1.250 22 N HN 0.215 nan 8.380 nan 0.000 0.507 23 G N -0.022 108.778 108.800 -0.001 0.000 3.252 23 G HA2 0.443 4.401 3.960 -0.003 0.000 0.181 23 G HA3 0.443 4.401 3.960 -0.003 0.000 0.181 23 G C -0.686 174.164 174.900 -0.083 0.000 1.187 23 G CA -0.249 44.831 45.100 -0.034 0.000 0.886 23 G HN 0.110 nan 8.290 nan 0.000 0.615 24 S N -0.808 114.827 115.700 -0.110 0.000 2.541 24 S HA 0.608 5.076 4.470 -0.003 0.000 0.283 24 S C -0.469 173.949 174.600 -0.302 0.000 1.196 24 S CA -0.606 57.492 58.200 -0.169 0.000 1.062 24 S CB 1.843 64.976 63.200 -0.112 0.000 1.009 24 S HN 0.484 nan 8.310 nan 0.000 0.502 25 V N 2.917 122.538 119.914 -0.488 0.000 2.432 25 V HA 0.371 4.489 4.120 -0.003 0.000 0.275 25 V C 0.537 176.171 176.094 -0.766 0.000 1.043 25 V CA -0.573 61.230 62.300 -0.828 0.000 0.925 25 V CB 0.779 31.749 31.823 -1.423 0.000 0.985 25 V HN 0.824 nan 8.190 nan 0.000 0.466 26 R N 3.965 124.109 120.500 -0.594 0.000 2.205 26 R HA 0.253 4.591 4.340 -0.003 0.000 0.342 26 R C -1.124 174.922 176.300 -0.424 0.000 1.058 26 R CA -0.327 55.549 56.100 -0.372 0.000 0.904 26 R CB 0.661 30.858 30.300 -0.172 0.000 1.089 26 R HN 0.668 nan 8.270 nan 0.000 0.471 27 W N 3.267 124.506 121.300 -0.102 0.000 2.238 27 W HA 0.096 4.754 4.660 -0.004 0.000 0.321 27 W C 1.366 177.886 176.519 0.001 0.000 1.293 27 W CA -0.568 56.729 57.345 -0.080 0.000 1.204 27 W CB 0.885 30.289 29.460 -0.093 0.000 1.167 27 W HN 0.385 nan 8.180 nan 0.000 0.553 28 V N 0.657 120.746 119.914 0.292 0.000 3.250 28 V HA 0.420 4.538 4.120 -0.003 0.000 0.240 28 V C 0.292 176.508 176.094 0.203 0.000 1.275 28 V CA 0.358 62.793 62.300 0.225 0.000 1.206 28 V CB -0.234 31.712 31.823 0.206 0.000 0.976 28 V HN 0.668 nan 8.190 nan 0.000 0.467 29 M N -0.885 118.853 119.600 0.231 0.000 3.782 29 M HA 0.536 5.014 4.480 -0.003 0.000 0.341 29 M C -1.959 174.448 176.300 0.179 0.000 1.544 29 M CA -0.755 54.640 55.300 0.158 0.000 0.892 29 M CB 1.333 33.973 32.600 0.066 0.000 2.101 29 M HN -0.007 nan 8.290 nan 0.000 0.498 30 N N 0.349 119.127 118.700 0.130 0.000 2.482 30 N HA 0.809 5.547 4.740 -0.003 0.000 0.279 30 N C -1.293 174.299 175.510 0.137 0.000 1.182 30 N CA -0.273 52.863 53.050 0.144 0.000 0.969 30 N CB 1.993 40.547 38.487 0.112 0.000 1.201 30 N HN 0.716 nan 8.380 nan 0.000 0.523 31 A N 0.560 123.491 122.820 0.185 0.000 2.498 31 A HA 0.620 4.938 4.320 -0.003 0.000 0.298 31 A C -1.528 176.133 177.584 0.127 0.000 1.075 31 A CA -0.552 51.592 52.037 0.178 0.000 0.714 31 A CB 1.396 20.599 19.000 0.339 0.000 1.299 31 A HN 0.494 nan 8.150 nan 0.000 0.407 32 L N 1.638 122.898 121.223 0.062 0.000 2.343 32 L HA 0.707 5.045 4.340 -0.003 0.000 0.278 32 L C 0.505 177.237 176.870 -0.230 0.000 0.996 32 L CA 0.046 54.866 54.840 -0.033 0.000 0.831 32 L CB 1.410 43.503 42.059 0.057 0.000 1.232 32 L HN 0.897 nan 8.230 nan 0.000 0.413 33 G N 3.490 111.875 108.800 -0.692 0.000 2.378 33 G HA2 0.431 4.389 3.960 -0.003 0.000 0.255 33 G HA3 0.431 4.389 3.960 -0.003 0.000 0.255 33 G C 0.664 175.241 174.900 -0.539 0.000 1.270 33 G CA 0.087 44.381 45.100 -1.342 0.000 0.876 33 G HN 0.902 nan 8.290 nan 0.000 0.521 34 V N -0.209 119.539 119.914 -0.277 0.000 2.908 34 V HA 0.536 4.654 4.120 -0.003 0.000 0.240 34 V C 0.625 176.637 176.094 -0.136 0.000 1.117 34 V CA 0.803 62.992 62.300 -0.184 0.000 1.133 34 V CB -0.268 31.368 31.823 -0.313 0.000 0.857 34 V HN 0.609 nan 8.190 nan 0.000 0.478 35 K N -0.481 119.909 120.400 -0.017 0.000 2.598 35 K HA 0.292 4.610 4.320 -0.003 0.000 0.271 35 K C -0.750 175.986 176.600 0.227 0.000 0.947 35 K CA 0.076 56.401 56.287 0.064 0.000 0.854 35 K CB 1.745 34.212 32.500 -0.056 0.000 1.401 35 K HN 0.207 nan 8.250 nan 0.000 0.415 36 D N 1.176 121.701 120.400 0.208 0.000 4.056 36 D HA -0.280 4.358 4.640 -0.003 0.000 0.169 36 D C 0.321 176.752 176.300 0.218 0.000 0.744 36 D CA 2.410 56.525 54.000 0.193 0.000 1.006 36 D CB -0.594 40.324 40.800 0.196 0.000 0.448 36 D HN 0.892 nan 8.370 nan 0.000 0.412 37 D N -0.282 120.199 120.400 0.135 0.000 2.501 37 D HA 0.184 4.822 4.640 -0.003 0.000 0.226 37 D C -0.314 175.917 176.300 -0.116 0.000 1.198 37 D CA -0.367 53.627 54.000 -0.010 0.000 0.830 37 D CB -0.840 39.854 40.800 -0.177 0.000 1.014 37 D HN 0.327 nan 8.370 nan 0.000 0.496 38 W N 0.540 121.893 121.300 0.089 0.000 2.438 38 W HA 0.601 5.260 4.660 -0.002 0.000 0.324 38 W C -0.050 176.452 176.519 -0.028 0.000 1.119 38 W CA -0.699 56.664 57.345 0.031 0.000 1.221 38 W CB 1.387 30.855 29.460 0.013 0.000 1.253 38 W HN -0.251 nan 8.180 nan 0.000 0.555 39 L N 3.374 124.735 121.223 0.230 0.000 2.388 39 L HA 0.487 4.825 4.340 -0.003 0.000 0.264 39 L C -0.639 176.330 176.870 0.166 0.000 0.998 39 L CA -1.179 53.719 54.840 0.097 0.000 0.817 39 L CB 1.777 43.893 42.059 0.095 0.000 1.338 39 L HN 0.186 nan 8.230 nan 0.000 0.414 40 L N 3.360 124.652 121.223 0.115 0.000 2.265 40 L HA 0.514 4.852 4.340 -0.003 0.000 0.288 40 L C -0.810 176.115 176.870 0.091 0.000 1.058 40 L CA -0.528 54.383 54.840 0.118 0.000 0.809 40 L CB 1.413 43.552 42.059 0.132 0.000 1.179 40 L HN 0.271 nan 8.230 nan 0.000 0.429 41 V N 4.594 124.549 119.914 0.068 0.000 2.588 41 V HA 0.394 4.512 4.120 -0.003 0.000 0.304 41 V C -2.389 173.681 176.094 -0.039 0.000 1.042 41 V CA -2.017 60.277 62.300 -0.010 0.000 0.877 41 V CB 2.029 33.823 31.823 -0.048 0.000 0.996 41 V HN 0.563 nan 8.190 nan 0.000 0.425 42 P HA 0.145 nan 4.420 nan 0.000 0.276 42 P C 0.871 178.056 177.300 -0.193 0.000 1.235 42 P CA -0.033 63.001 63.100 -0.112 0.000 0.772 42 P CB 0.915 32.488 31.700 -0.212 0.000 0.871 43 S N 2.459 118.091 115.700 -0.114 0.000 2.474 43 S HA -0.193 4.275 4.470 -0.003 0.000 0.235 43 S C 1.498 175.784 174.600 -0.522 0.000 0.997 43 S CA 0.725 58.707 58.200 -0.364 0.000 0.949 43 S CB -1.136 61.953 63.200 -0.184 0.000 0.766 43 S HN 0.610 nan 8.310 nan 0.000 0.517 44 H N 0.334 119.254 119.070 -0.250 0.000 2.555 44 H HA 0.382 4.936 4.556 -0.003 0.000 0.269 44 H C 1.794 177.111 175.328 -0.018 0.000 0.988 44 H CA 0.690 56.710 56.048 -0.047 0.000 1.178 44 H CB -0.534 29.344 29.762 0.194 0.000 1.373 44 H HN 0.528 nan 8.280 nan 0.000 0.588 45 A N 1.152 123.759 122.820 -0.355 0.000 2.014 45 A HA -0.110 4.208 4.320 -0.003 0.000 0.218 45 A C 1.670 179.292 177.584 0.063 0.000 1.163 45 A CA 1.259 53.156 52.037 -0.234 0.000 0.652 45 A CB -0.610 18.059 19.000 -0.552 0.000 0.808 45 A HN 0.695 nan 8.150 nan 0.000 0.449 46 Y N -2.168 118.126 120.300 -0.010 0.000 2.437 46 Y HA 0.277 4.825 4.550 -0.003 0.000 0.266 46 Y C 1.309 177.321 175.900 0.187 0.000 1.077 46 Y CA 0.097 58.278 58.100 0.135 0.000 1.235 46 Y CB -0.164 38.325 38.460 0.049 0.000 1.303 46 Y HN 0.166 nan 8.280 nan 0.000 0.536 47 K N 0.407 120.584 120.400 -0.371 0.000 2.555 47 K HA 0.029 4.347 4.320 -0.003 0.000 0.193 47 K C -0.363 176.030 176.600 -0.346 0.000 1.032 47 K CA 0.892 56.996 56.287 -0.304 0.000 1.004 47 K CB -0.550 31.583 32.500 -0.612 0.000 0.804 47 K HN 0.348 nan 8.250 nan 0.000 0.496 48 F N 1.721 121.732 119.950 0.101 0.000 2.654 48 F HA 0.295 4.819 4.527 -0.004 0.000 0.303 48 F C -0.150 175.678 175.800 0.046 0.000 1.099 48 F CA -0.632 57.413 58.000 0.074 0.000 1.270 48 F CB 0.517 39.551 39.000 0.058 0.000 1.024 48 F HN -0.070 nan 8.300 nan 0.000 0.548 49 E N 1.013 121.296 120.200 0.138 0.000 2.156 49 E HA 0.216 4.564 4.350 -0.003 0.000 0.279 49 E C 0.547 176.999 176.600 -0.246 0.000 0.965 49 E CA -0.329 56.064 56.400 -0.011 0.000 0.789 49 E CB 1.978 31.675 29.700 -0.005 0.000 1.098 49 E HN -0.115 nan 8.360 nan 0.000 0.397 50 K N 1.529 121.815 120.400 -0.190 0.000 2.372 50 K HA 0.065 4.383 4.320 -0.003 0.000 0.200 50 K C -0.540 175.904 176.600 -0.259 0.000 1.022 50 K CA 0.108 56.257 56.287 -0.230 0.000 1.125 50 K CB 0.330 32.812 32.500 -0.030 0.000 0.855 50 K HN 0.349 nan 8.250 nan 0.000 0.524 51 D N 0.196 120.418 120.400 -0.297 0.000 2.483 51 D HA 0.079 4.717 4.640 -0.003 0.000 0.281 51 D C 0.298 176.497 176.300 -0.168 0.000 1.174 51 D CA -0.430 53.475 54.000 -0.159 0.000 0.938 51 D CB 0.186 40.944 40.800 -0.070 0.000 1.002 51 D HN -0.043 nan 8.370 nan 0.000 0.501 52 Y N 0.630 120.947 120.300 0.028 0.000 2.569 52 Y HA -0.095 4.453 4.550 -0.003 0.000 0.293 52 Y C 2.264 178.140 175.900 -0.039 0.000 1.144 52 Y CA 0.695 58.794 58.100 -0.002 0.000 1.321 52 Y CB 0.025 38.489 38.460 0.005 0.000 0.982 52 Y HN 0.407 nan 8.280 nan 0.000 0.558 53 E N 0.246 120.493 120.200 0.077 0.000 2.077 53 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 53 E C 1.416 178.016 176.600 0.001 0.000 0.989 53 E CA 1.474 57.894 56.400 0.033 0.000 0.800 53 E CB -0.127 29.587 29.700 0.024 0.000 0.746 53 E HN 0.450 nan 8.360 nan 0.000 0.452 54 M N -0.055 119.539 119.600 -0.010 0.000 2.346 54 M HA 0.218 4.697 4.480 -0.003 0.000 0.280 54 M C -0.064 176.218 176.300 -0.031 0.000 1.075 54 M CA -0.251 55.038 55.300 -0.019 0.000 0.989 54 M CB 0.876 33.468 32.600 -0.013 0.000 1.447 54 M HN 0.016 nan 8.290 nan 0.000 0.511 55 M N 1.706 121.280 119.600 -0.042 0.000 2.188 55 M HA 0.129 4.607 4.480 -0.003 0.000 0.354 55 M C -0.197 176.001 176.300 -0.171 0.000 1.342 55 M CA 0.737 55.999 55.300 -0.063 0.000 1.117 55 M CB 0.535 33.115 32.600 -0.033 0.000 1.670 55 M HN 0.021 nan 8.290 nan 0.000 0.466 56 E N 2.952 123.071 120.200 -0.135 0.000 2.212 56 E HA 0.472 4.820 4.350 -0.003 0.000 0.268 56 E C -1.319 175.172 176.600 -0.182 0.000 0.902 56 E CA -0.433 55.811 56.400 -0.261 0.000 0.779 56 E CB 1.936 31.470 29.700 -0.277 0.000 1.172 56 E HN 0.310 nan 8.360 nan 0.000 0.409 57 F N 1.621 121.393 119.950 -0.297 0.000 2.420 57 F HA 0.363 4.888 4.527 -0.003 0.000 0.342 57 F C -0.054 175.393 175.800 -0.587 0.000 1.113 57 F CA -0.971 56.782 58.000 -0.412 0.000 1.059 57 F CB 0.462 39.365 39.000 -0.162 0.000 1.128 57 F HN 0.301 nan 8.300 nan 0.000 0.475 58 Y N 2.228 122.214 120.300 -0.523 0.000 2.446 58 Y HA 0.624 5.172 4.550 -0.003 0.000 0.338 58 Y C -0.848 174.737 175.900 -0.526 0.000 1.055 58 Y CA -0.902 56.987 58.100 -0.351 0.000 1.101 58 Y CB 1.721 39.908 38.460 -0.454 0.000 1.221 58 Y HN 0.313 nan 8.280 nan 0.000 0.460 59 F N 1.553 121.770 119.950 0.445 0.000 2.557 59 F HA 0.287 4.811 4.527 -0.004 0.000 0.316 59 F C -0.423 175.721 175.800 0.573 0.000 1.141 59 F CA -1.169 57.123 58.000 0.487 0.000 0.922 59 F CB 1.431 40.670 39.000 0.399 0.000 1.194 59 F HN 0.368 nan 8.300 nan 0.000 0.443 60 N N 3.198 122.233 118.700 0.559 0.000 2.462 60 N HA 0.249 4.987 4.740 -0.003 0.000 0.242 60 N C -0.950 174.778 175.510 0.363 0.000 1.010 60 N CA -0.451 52.840 53.050 0.400 0.000 0.939 60 N CB 0.654 39.055 38.487 -0.143 0.000 1.127 60 N HN 0.697 nan 8.380 nan 0.000 0.509 61 R N 2.782 123.550 120.500 0.447 0.000 2.363 61 R HA 0.443 4.781 4.340 -0.003 0.000 0.297 61 R C 0.300 176.753 176.300 0.255 0.000 1.208 61 R CA 0.014 56.296 56.100 0.303 0.000 1.121 61 R CB -0.152 30.255 30.300 0.178 0.000 1.124 61 R HN 0.655 nan 8.270 nan 0.000 0.561 62 G N 1.935 110.836 108.800 0.168 0.000 2.160 62 G HA2 -0.183 3.775 3.960 -0.003 0.000 0.244 62 G HA3 -0.183 3.775 3.960 -0.003 0.000 0.244 62 G C 0.693 175.654 174.900 0.102 0.000 1.022 62 G CA 0.004 45.174 45.100 0.117 0.000 0.741 62 G HN 1.410 nan 8.290 nan 0.000 0.508 63 G N -2.586 106.283 108.800 0.116 0.000 2.195 63 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.246 63 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.246 63 G C 0.320 175.199 174.900 -0.035 0.000 0.984 63 G CA 0.786 45.923 45.100 0.061 0.000 0.633 63 G HN 1.676 nan 8.290 nan 0.000 0.525 64 T N 1.327 115.902 114.554 0.036 0.000 2.797 64 T HA 0.589 4.937 4.350 -0.003 0.000 0.279 64 T C -0.960 173.770 174.700 0.051 0.000 0.991 64 T CA -0.332 61.673 62.100 -0.159 0.000 0.979 64 T CB 1.085 69.815 68.868 -0.230 0.000 0.943 64 T HN 0.203 nan 8.240 nan 0.000 0.444 65 Y N 2.615 122.895 120.300 -0.033 0.000 2.404 65 Y HA 0.437 4.985 4.550 -0.003 0.000 0.344 65 Y C -0.165 175.767 175.900 0.054 0.000 0.970 65 Y CA -2.003 56.223 58.100 0.210 0.000 1.180 65 Y CB -0.358 38.327 38.460 0.374 0.000 1.138 65 Y HN 0.532 nan 8.280 nan 0.000 0.510 66 Y N 1.225 121.810 120.300 0.476 0.000 2.352 66 Y HA 0.554 5.102 4.550 -0.003 0.000 0.326 66 Y C 0.681 176.763 175.900 0.303 0.000 1.166 66 Y CA -0.513 57.773 58.100 0.309 0.000 1.182 66 Y CB 1.684 40.278 38.460 0.224 0.000 1.216 66 Y HN 0.566 nan 8.280 nan 0.000 0.474 67 S N 2.711 118.543 115.700 0.221 0.000 2.661 67 S HA 0.864 5.332 4.470 -0.003 0.000 0.285 67 S C -1.278 173.329 174.600 0.012 0.000 1.138 67 S CA -0.800 57.370 58.200 -0.050 0.000 0.855 67 S CB 2.302 65.175 63.200 -0.544 0.000 1.136 67 S HN 0.720 nan 8.310 nan 0.000 0.484 68 I N 0.410 120.949 120.570 -0.052 0.000 2.842 68 I HA 0.451 4.619 4.170 -0.003 0.000 0.297 68 I C -1.152 174.862 176.117 -0.172 0.000 1.380 68 I CA -0.312 60.963 61.300 -0.043 0.000 1.018 68 I CB 2.248 40.285 38.000 0.061 0.000 1.311 68 I HN 0.821 nan 8.210 nan 0.000 0.439 69 S N 4.489 120.080 115.700 -0.183 0.000 2.584 69 S HA 0.394 4.862 4.470 -0.003 0.000 0.273 69 S C 1.102 175.491 174.600 -0.352 0.000 1.311 69 S CA 0.066 58.114 58.200 -0.254 0.000 1.034 69 S CB 1.700 64.805 63.200 -0.158 0.000 0.939 69 S HN 0.758 nan 8.310 nan 0.000 0.513 70 A N 2.726 125.251 122.820 -0.492 0.000 1.917 70 A HA -0.028 4.290 4.320 -0.003 0.000 0.219 70 A C 1.996 179.442 177.584 -0.231 0.000 1.182 70 A CA 1.766 53.503 52.037 -0.501 0.000 0.633 70 A CB -1.228 17.609 19.000 -0.271 0.000 0.819 70 A HN 0.927 nan 8.150 nan 0.000 0.448 71 G N -1.675 107.032 108.800 -0.155 0.000 2.990 71 G HA2 0.010 3.968 3.960 -0.003 0.000 0.206 71 G HA3 0.010 3.968 3.960 -0.003 0.000 0.206 71 G C 0.855 175.702 174.900 -0.088 0.000 1.169 71 G CA 0.551 45.590 45.100 -0.101 0.000 0.819 71 G HN 0.493 nan 8.290 nan 0.000 0.517 72 N N -0.428 118.211 118.700 -0.102 0.000 2.145 72 N HA 0.037 4.775 4.740 -0.003 0.000 0.219 72 N C 0.541 176.017 175.510 -0.057 0.000 1.266 72 N CA 0.027 53.033 53.050 -0.072 0.000 0.902 72 N CB 1.668 40.111 38.487 -0.072 0.000 1.078 72 N HN 0.155 nan 8.380 nan 0.000 0.513 73 V N 0.838 120.723 119.914 -0.049 0.000 2.614 73 V HA 0.386 4.504 4.120 -0.003 0.000 0.291 73 V C 0.666 176.764 176.094 0.006 0.000 1.049 73 V CA -0.630 61.669 62.300 -0.002 0.000 1.038 73 V CB 1.252 33.132 31.823 0.096 0.000 0.980 73 V HN -0.240 nan 8.190 nan 0.000 0.481 74 V N 6.412 126.319 119.914 -0.011 0.000 2.385 74 V HA 0.430 4.548 4.120 -0.003 0.000 0.269 74 V C 0.157 176.322 176.094 0.118 0.000 1.043 74 V CA -0.060 62.261 62.300 0.036 0.000 0.906 74 V CB 0.664 32.482 31.823 -0.007 0.000 0.995 74 V HN 0.761 nan 8.190 nan 0.000 0.467 75 I N 4.923 125.612 120.570 0.199 0.000 2.404 75 I HA 0.531 4.699 4.170 -0.003 0.000 0.293 75 I C -0.204 176.169 176.117 0.427 0.000 0.992 75 I CA -0.382 61.108 61.300 0.317 0.000 1.149 75 I CB 1.874 40.075 38.000 0.335 0.000 1.315 75 I HN 0.574 nan 8.210 nan 0.000 0.446 76 Q N 3.444 123.471 119.800 0.379 0.000 2.394 76 Q HA 0.468 4.806 4.340 -0.003 0.000 0.273 76 Q C -0.835 175.068 176.000 -0.161 0.000 1.089 76 Q CA -0.449 55.482 55.803 0.214 0.000 0.812 76 Q CB 2.442 31.288 28.738 0.180 0.000 1.353 76 Q HN 0.704 nan 8.270 nan 0.000 0.438 77 S N 1.608 117.082 115.700 -0.376 0.000 2.652 77 S HA 0.311 4.779 4.470 -0.003 0.000 0.270 77 S C 0.365 174.758 174.600 -0.345 0.000 1.243 77 S CA -0.332 57.485 58.200 -0.638 0.000 0.999 77 S CB 0.539 63.377 63.200 -0.604 0.000 0.973 77 S HN 0.609 nan 8.310 nan 0.000 0.544 78 L N 1.545 122.567 121.223 -0.335 0.000 2.269 78 L HA 0.339 4.677 4.340 -0.003 0.000 0.200 78 L C 1.929 178.660 176.870 -0.231 0.000 1.069 78 L CA 1.186 55.850 54.840 -0.293 0.000 0.804 78 L CB -0.483 41.397 42.059 -0.297 0.000 0.987 78 L HN 0.770 nan 8.230 nan 0.000 0.468 79 D N -1.610 118.675 120.400 -0.191 0.000 3.136 79 D HA 0.127 4.765 4.640 -0.003 0.000 0.254 79 D C 1.216 177.456 176.300 -0.100 0.000 1.563 79 D CA 1.005 54.924 54.000 -0.134 0.000 1.225 79 D CB 1.117 41.848 40.800 -0.114 0.000 1.079 79 D HN -0.039 nan 8.370 nan 0.000 0.314 80 V N 0.147 120.013 119.914 -0.079 0.000 3.213 80 V HA 0.287 4.405 4.120 -0.003 0.000 0.260 80 V C 1.277 177.390 176.094 0.031 0.000 1.663 80 V CA 0.242 62.534 62.300 -0.012 0.000 1.026 80 V CB 0.975 32.804 31.823 0.010 0.000 0.874 80 V HN 0.277 nan 8.190 nan 0.000 0.410 81 G N -1.194 107.591 108.800 -0.026 0.000 2.683 81 G HA2 0.301 4.259 3.960 -0.003 0.000 0.260 81 G HA3 0.301 4.259 3.960 -0.003 0.000 0.260 81 G C -0.117 174.768 174.900 -0.025 0.000 1.238 81 G CA 0.529 45.645 45.100 0.025 0.000 0.934 81 G HN 0.214 nan 8.290 nan 0.000 0.534 82 F N -2.272 117.673 119.950 -0.007 0.000 3.064 82 F HA 0.153 4.678 4.527 -0.003 0.000 0.384 82 F C 2.196 177.986 175.800 -0.017 0.000 1.083 82 F CA -0.291 57.713 58.000 0.007 0.000 1.037 82 F CB 0.594 39.607 39.000 0.022 0.000 1.322 82 F HN 0.240 nan 8.300 nan 0.000 0.535 83 Q N 0.874 120.746 119.800 0.121 0.000 2.297 83 Q HA -0.074 4.264 4.340 -0.003 0.000 0.204 83 Q C 0.961 176.974 176.000 0.022 0.000 0.962 83 Q CA 1.762 57.593 55.803 0.047 0.000 0.879 83 Q CB -0.157 28.602 28.738 0.037 0.000 0.947 83 Q HN 0.564 nan 8.270 nan 0.000 0.462 84 D N -0.881 119.525 120.400 0.011 0.000 3.012 84 D HA 0.083 4.721 4.640 -0.003 0.000 0.284 84 D C 0.294 176.597 176.300 0.005 0.000 1.259 84 D CA 0.053 54.056 54.000 0.005 0.000 1.036 84 D CB 0.141 40.932 40.800 -0.015 0.000 1.167 84 D HN -0.109 nan 8.370 nan 0.000 0.429 85 V N 1.020 120.914 119.914 -0.032 0.000 2.760 85 V HA 0.598 4.716 4.120 -0.003 0.000 0.309 85 V C -0.454 175.594 176.094 -0.075 0.000 1.077 85 V CA -0.993 61.290 62.300 -0.029 0.000 0.910 85 V CB 2.260 34.073 31.823 -0.017 0.000 1.008 85 V HN 0.396 nan 8.190 nan 0.000 0.424 86 V N 2.650 122.553 119.914 -0.019 0.000 2.960 86 V HA 0.733 4.851 4.120 -0.003 0.000 0.315 86 V C -0.690 175.439 176.094 0.058 0.000 1.087 86 V CA -0.956 61.324 62.300 -0.034 0.000 0.982 86 V CB 2.057 33.948 31.823 0.113 0.000 1.039 86 V HN 0.683 nan 8.190 nan 0.000 0.437 87 L N 3.368 124.640 121.223 0.082 0.000 2.334 87 L HA 0.655 4.993 4.340 -0.003 0.000 0.277 87 L C -0.091 177.005 176.870 0.377 0.000 1.075 87 L CA -0.247 54.742 54.840 0.248 0.000 0.804 87 L CB 1.546 43.724 42.059 0.197 0.000 1.174 87 L HN 0.826 nan 8.230 nan 0.000 0.438 88 M N 4.670 124.495 119.600 0.374 0.000 2.271 88 M HA 0.311 4.789 4.480 -0.003 0.000 0.285 88 M C -1.264 174.967 176.300 -0.115 0.000 1.059 88 M CA -0.646 54.762 55.300 0.181 0.000 0.940 88 M CB 1.644 34.357 32.600 0.189 0.000 1.636 88 M HN 0.407 nan 8.290 nan 0.000 0.460 89 K N 4.275 124.363 120.400 -0.520 0.000 2.227 89 K HA 0.582 4.900 4.320 -0.003 0.000 0.280 89 K C -1.765 174.577 176.600 -0.430 0.000 1.041 89 K CA -0.456 55.298 56.287 -0.887 0.000 0.905 89 K CB 1.165 32.818 32.500 -1.412 0.000 1.068 89 K HN 0.609 nan 8.250 nan 0.000 0.470 90 V N 7.809 127.493 119.914 -0.385 0.000 2.380 90 V HA 0.183 4.301 4.120 -0.003 0.000 0.268 90 V C -1.957 173.985 176.094 -0.254 0.000 1.008 90 V CA -1.502 60.627 62.300 -0.286 0.000 0.823 90 V CB 1.203 32.758 31.823 -0.448 0.000 1.053 90 V HN 0.794 nan 8.190 nan 0.000 0.446 91 P HA -0.174 nan 4.420 nan 0.000 0.217 91 P C 1.728 178.950 177.300 -0.129 0.000 1.148 91 P CA 1.863 64.869 63.100 -0.157 0.000 0.834 91 P CB 0.108 31.739 31.700 -0.115 0.000 0.783 92 T N -3.613 110.879 114.554 -0.103 0.000 2.995 92 T HA -0.015 4.333 4.350 -0.003 0.000 0.269 92 T C 0.935 175.535 174.700 -0.166 0.000 1.091 92 T CA 0.104 62.173 62.100 -0.052 0.000 1.128 92 T CB -0.777 68.125 68.868 0.058 0.000 0.891 92 T HN 0.034 nan 8.240 nan 0.000 0.492 93 I N 3.101 123.487 120.570 -0.306 0.000 2.588 93 I HA 0.233 4.401 4.170 -0.003 0.000 0.283 93 I C -2.163 173.630 176.117 -0.539 0.000 1.119 93 I CA -2.753 58.196 61.300 -0.585 0.000 1.419 93 I CB 1.087 38.801 38.000 -0.478 0.000 1.394 93 I HN 0.030 nan 8.210 nan 0.000 0.562 94 P HA -0.007 nan 4.420 nan 0.000 0.266 94 P C -1.157 175.844 177.300 -0.499 0.000 1.195 94 P CA -0.116 62.710 63.100 -0.458 0.000 0.768 94 P CB 0.255 31.701 31.700 -0.422 0.000 0.838 95 K N 2.829 123.045 120.400 -0.307 0.000 2.489 95 K HA 0.114 4.432 4.320 -0.003 0.000 0.278 95 K C -0.077 176.383 176.600 -0.234 0.000 1.000 95 K CA 0.619 56.777 56.287 -0.216 0.000 1.012 95 K CB -0.161 32.289 32.500 -0.083 0.000 0.903 95 K HN 0.348 nan 8.250 nan 0.000 0.485 96 F N 1.400 121.336 119.950 -0.023 0.000 2.404 96 F HA 0.252 4.778 4.527 -0.003 0.000 0.339 96 F C 1.351 177.157 175.800 0.010 0.000 1.105 96 F CA -0.694 57.305 58.000 -0.001 0.000 1.087 96 F CB 0.892 39.901 39.000 0.015 0.000 1.143 96 F HN 0.377 nan 8.300 nan 0.000 0.491 97 R N 1.893 122.527 120.500 0.224 0.000 2.585 97 R HA -0.038 4.300 4.340 -0.003 0.000 0.275 97 R C -0.484 175.887 176.300 0.120 0.000 1.018 97 R CA -0.262 55.918 56.100 0.134 0.000 1.072 97 R CB 0.191 30.558 30.300 0.112 0.000 0.953 97 R HN 0.601 nan 8.270 nan 0.000 0.419 98 D N 5.122 125.566 120.400 0.074 0.000 2.338 98 D HA 0.001 4.639 4.640 -0.003 0.000 0.255 98 D C 0.791 177.117 176.300 0.045 0.000 1.237 98 D CA -0.156 53.861 54.000 0.027 0.000 0.883 98 D CB 0.410 41.209 40.800 -0.003 0.000 1.087 98 D HN 0.589 nan 8.370 nan 0.000 0.485 99 I N 0.744 121.341 120.570 0.046 0.000 3.976 99 I HA 0.100 4.268 4.170 -0.003 0.000 0.337 99 I C 1.657 177.873 176.117 0.166 0.000 1.359 99 I CA -0.239 61.159 61.300 0.163 0.000 1.098 99 I CB -0.123 37.988 38.000 0.186 0.000 1.027 99 I HN 0.234 nan 8.210 nan 0.000 0.394 100 T N -0.886 113.614 114.554 -0.091 0.000 2.737 100 T HA -0.264 4.084 4.350 -0.003 0.000 0.269 100 T C 1.653 176.380 174.700 0.046 0.000 1.040 100 T CA 1.721 63.665 62.100 -0.260 0.000 1.142 100 T CB -0.705 67.826 68.868 -0.561 0.000 0.861 100 T HN 0.580 nan 8.240 nan 0.000 0.456 101 Q N -0.201 119.577 119.800 -0.037 0.000 2.515 101 Q HA -0.017 4.321 4.340 -0.003 0.000 0.212 101 Q C 1.595 177.514 176.000 -0.136 0.000 0.970 101 Q CA 0.564 56.315 55.803 -0.087 0.000 0.941 101 Q CB -0.089 28.544 28.738 -0.176 0.000 0.998 101 Q HN 0.736 nan 8.270 nan 0.000 0.518 102 H N -1.321 117.836 119.070 0.146 0.000 2.575 102 H HA 0.099 4.653 4.556 -0.003 0.000 0.267 102 H C 0.051 175.420 175.328 0.069 0.000 0.966 102 H CA 0.017 56.107 56.048 0.070 0.000 1.165 102 H CB 0.262 30.023 29.762 -0.002 0.000 1.433 102 H HN 0.087 nan 8.280 nan 0.000 0.544 103 F N 0.798 120.833 119.950 0.141 0.000 2.444 103 F HA 0.110 4.634 4.527 -0.004 0.000 0.331 103 F C 1.095 176.969 175.800 0.123 0.000 1.167 103 F CA -0.367 57.731 58.000 0.162 0.000 1.262 103 F CB 0.729 39.893 39.000 0.274 0.000 1.196 103 F HN -0.085 nan 8.300 nan 0.000 0.583 104 I N 2.679 123.418 120.570 0.280 0.000 2.754 104 I HA 0.046 4.214 4.170 -0.003 0.000 0.285 104 I C -0.094 176.134 176.117 0.185 0.000 1.166 104 I CA -0.236 61.180 61.300 0.192 0.000 1.417 104 I CB 0.323 38.427 38.000 0.173 0.000 1.382 104 I HN 0.515 nan 8.210 nan 0.000 0.588 105 K N 6.321 126.797 120.400 0.126 0.000 2.154 105 K HA 0.107 4.425 4.320 -0.003 0.000 0.264 105 K C 0.765 177.415 176.600 0.083 0.000 1.008 105 K CA -0.505 55.837 56.287 0.093 0.000 0.937 105 K CB 1.285 33.824 32.500 0.065 0.000 1.002 105 K HN 0.520 nan 8.250 nan 0.000 0.469 106 K N 1.659 122.092 120.400 0.055 0.000 2.032 106 K HA -0.148 4.170 4.320 -0.003 0.000 0.209 106 K C 1.546 178.170 176.600 0.039 0.000 1.048 106 K CA 1.893 58.203 56.287 0.038 0.000 0.927 106 K CB -0.382 32.122 32.500 0.007 0.000 0.712 106 K HN 0.856 nan 8.250 nan 0.000 0.441 107 G N 0.136 108.955 108.800 0.032 0.000 2.807 107 G HA2 -0.140 3.818 3.960 -0.003 0.000 0.207 107 G HA3 -0.140 3.818 3.960 -0.003 0.000 0.207 107 G C 0.498 175.422 174.900 0.040 0.000 1.151 107 G CA 0.434 45.551 45.100 0.029 0.000 0.800 107 G HN 0.357 nan 8.290 nan 0.000 0.523 108 D N -0.984 119.451 120.400 0.058 0.000 2.469 108 D HA 0.100 4.738 4.640 -0.003 0.000 0.213 108 D C 2.389 178.746 176.300 0.095 0.000 1.135 108 D CA -0.192 53.848 54.000 0.066 0.000 0.834 108 D CB 0.803 41.641 40.800 0.063 0.000 1.009 108 D HN 0.064 nan 8.370 nan 0.000 0.507 109 V N 1.810 121.795 119.914 0.118 0.000 2.380 109 V HA -0.194 3.924 4.120 -0.003 0.000 0.251 109 V C -0.699 175.504 176.094 0.181 0.000 1.063 109 V CA 1.797 64.211 62.300 0.190 0.000 1.055 109 V CB -1.097 30.807 31.823 0.135 0.000 0.657 109 V HN 0.159 nan 8.190 nan 0.000 0.455 110 P HA -0.104 nan 4.420 nan 0.000 0.225 110 P C 1.414 178.764 177.300 0.083 0.000 1.148 110 P CA 1.111 64.264 63.100 0.089 0.000 0.779 110 P CB -0.084 31.648 31.700 0.053 0.000 0.780 111 R N -1.242 119.303 120.500 0.076 0.000 2.297 111 R HA 0.261 4.599 4.340 -0.003 0.000 0.197 111 R C 1.683 178.008 176.300 0.041 0.000 0.943 111 R CA 0.717 56.847 56.100 0.050 0.000 1.038 111 R CB -0.143 30.179 30.300 0.037 0.000 0.957 111 R HN 0.147 nan 8.270 nan 0.000 0.484 112 A N 0.712 123.575 122.820 0.071 0.000 2.115 112 A HA 0.109 4.427 4.320 -0.003 0.000 0.211 112 A C 0.670 178.260 177.584 0.011 0.000 1.169 112 A CA -0.176 51.859 52.037 -0.004 0.000 0.787 112 A CB 0.233 19.204 19.000 -0.049 0.000 0.858 112 A HN 0.071 nan 8.150 nan 0.000 0.474 113 L N 1.090 122.400 121.223 0.146 0.000 2.456 113 L HA 0.178 4.516 4.340 -0.003 0.000 0.272 113 L C 0.518 177.440 176.870 0.086 0.000 1.189 113 L CA 1.296 56.247 54.840 0.186 0.000 0.846 113 L CB -0.559 41.610 42.059 0.184 0.000 1.111 113 L HN 0.617 nan 8.230 nan 0.000 0.475 114 N N 0.670 119.417 118.700 0.079 0.000 2.878 114 N HA -0.212 4.526 4.740 -0.003 0.000 0.247 114 N C -0.623 174.893 175.510 0.011 0.000 1.021 114 N CA 1.048 54.123 53.050 0.042 0.000 0.873 114 N CB -0.553 37.957 38.487 0.038 0.000 1.128 114 N HN 0.588 nan 8.380 nan 0.000 0.571 115 R N -0.136 120.357 120.500 -0.012 0.000 2.832 115 R HA 0.552 4.890 4.340 -0.003 0.000 0.271 115 R C -0.416 175.843 176.300 -0.069 0.000 0.996 115 R CA -1.065 55.012 56.100 -0.039 0.000 0.977 115 R CB 1.050 31.323 30.300 -0.046 0.000 1.168 115 R HN -0.132 nan 8.270 nan 0.000 0.482 116 L N 0.973 122.156 121.223 -0.066 0.000 2.472 116 L HA 0.502 4.840 4.340 -0.003 0.000 0.260 116 L C 0.045 176.844 176.870 -0.118 0.000 1.209 116 L CA 0.591 55.384 54.840 -0.078 0.000 0.817 116 L CB 0.992 43.016 42.059 -0.059 0.000 1.106 116 L HN 0.892 nan 8.230 nan 0.000 0.479 117 A N 0.219 122.962 122.820 -0.128 0.000 2.609 117 A HA 0.812 5.130 4.320 -0.003 0.000 0.291 117 A C -1.010 176.497 177.584 -0.128 0.000 1.096 117 A CA -0.474 51.466 52.037 -0.161 0.000 0.684 117 A CB 1.407 20.260 19.000 -0.244 0.000 1.282 117 A HN 0.547 nan 8.150 nan 0.000 0.412 118 T N 1.183 115.659 114.554 -0.130 0.000 2.848 118 T HA 0.519 4.867 4.350 -0.003 0.000 0.285 118 T C -1.011 173.620 174.700 -0.115 0.000 0.995 118 T CA -0.261 61.774 62.100 -0.108 0.000 0.970 118 T CB 1.167 69.980 68.868 -0.093 0.000 0.976 118 T HN 0.769 nan 8.240 nan 0.000 0.441 119 L N 4.907 126.064 121.223 -0.110 0.000 2.264 119 L HA 0.617 4.955 4.340 -0.003 0.000 0.289 119 L C -0.860 175.953 176.870 -0.096 0.000 1.044 119 L CA -0.309 54.462 54.840 -0.114 0.000 0.807 119 L CB 0.711 42.673 42.059 -0.161 0.000 1.192 119 L HN 0.447 nan 8.230 nan 0.000 0.425 120 V N 5.332 125.199 119.914 -0.078 0.000 2.328 120 V HA 0.634 4.752 4.120 -0.003 0.000 0.278 120 V C 0.292 176.364 176.094 -0.037 0.000 1.021 120 V CA -0.183 62.083 62.300 -0.058 0.000 0.838 120 V CB 0.592 32.381 31.823 -0.058 0.000 0.999 120 V HN 0.947 nan 8.190 nan 0.000 0.447 121 T N 3.014 117.548 114.554 -0.033 0.000 2.647 121 T HA 0.788 5.136 4.350 -0.003 0.000 0.295 121 T C -0.657 174.042 174.700 -0.002 0.000 1.126 121 T CA 0.184 62.278 62.100 -0.010 0.000 1.040 121 T CB 2.272 71.128 68.868 -0.021 0.000 1.472 121 T HN 0.820 nan 8.240 nan 0.000 0.500 122 T N -0.827 113.735 114.554 0.014 0.000 2.916 122 T HA 0.702 5.050 4.350 -0.003 0.000 0.305 122 T C -1.486 173.225 174.700 0.019 0.000 1.119 122 T CA -0.646 61.461 62.100 0.012 0.000 1.008 122 T CB 1.437 70.313 68.868 0.015 0.000 1.129 122 T HN 0.434 nan 8.240 nan 0.000 0.480 123 V N 3.261 123.182 119.914 0.011 0.000 2.385 123 V HA 0.438 4.556 4.120 -0.003 0.000 0.277 123 V C -0.388 175.708 176.094 0.003 0.000 1.012 123 V CA -0.969 61.341 62.300 0.018 0.000 0.832 123 V CB 0.413 32.249 31.823 0.021 0.000 1.028 123 V HN 1.067 nan 8.190 nan 0.000 0.436 124 N N 4.091 122.785 118.700 -0.010 0.000 2.746 124 N HA -0.194 4.544 4.740 -0.003 0.000 0.250 124 N C 1.211 176.694 175.510 -0.046 0.000 1.055 124 N CA 1.467 54.493 53.050 -0.041 0.000 0.699 124 N CB -1.120 37.355 38.487 -0.019 0.000 0.919 124 N HN 1.420 nan 8.380 nan 0.000 0.548 125 G N -1.917 106.854 108.800 -0.048 0.000 2.304 125 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.252 125 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.252 125 G C 0.277 175.169 174.900 -0.014 0.000 1.014 125 G CA 0.790 45.870 45.100 -0.034 0.000 0.619 125 G HN 0.572 nan 8.290 nan 0.000 0.525 126 T N 4.293 118.841 114.554 -0.011 0.000 2.751 126 T HA 0.476 4.824 4.350 -0.003 0.000 0.290 126 T C -2.228 172.469 174.700 -0.005 0.000 0.919 126 T CA -0.360 61.736 62.100 -0.006 0.000 1.136 126 T CB 1.531 70.397 68.868 -0.004 0.000 0.875 126 T HN 0.208 nan 8.240 nan 0.000 0.532 127 P HA 0.288 nan 4.420 nan 0.000 0.271 127 P C -0.506 176.786 177.300 -0.013 0.000 1.220 127 P CA -0.062 63.034 63.100 -0.007 0.000 0.768 127 P CB 0.456 32.151 31.700 -0.007 0.000 0.848 128 M N 2.864 122.452 119.600 -0.020 0.000 2.446 128 M HA 0.450 4.928 4.480 -0.003 0.000 0.294 128 M C -0.923 175.353 176.300 -0.040 0.000 1.158 128 M CA -0.587 54.696 55.300 -0.028 0.000 0.899 128 M CB 2.295 34.877 32.600 -0.030 0.000 1.687 128 M HN 0.069 nan 8.290 nan 0.000 0.455 129 L N 4.280 125.477 121.223 -0.042 0.000 2.372 129 L HA 0.642 4.980 4.340 -0.003 0.000 0.274 129 L C -1.173 175.663 176.870 -0.056 0.000 0.988 129 L CA -0.443 54.366 54.840 -0.051 0.000 0.833 129 L CB 1.658 43.690 42.059 -0.045 0.000 1.236 129 L HN 0.650 nan 8.230 nan 0.000 0.410 130 I N 1.854 122.381 120.570 -0.071 0.000 2.389 130 I HA 0.297 4.465 4.170 -0.003 0.000 0.288 130 I C 0.063 176.135 176.117 -0.074 0.000 0.999 130 I CA -0.370 60.886 61.300 -0.073 0.000 1.129 130 I CB 2.108 40.052 38.000 -0.094 0.000 1.288 130 I HN 0.508 nan 8.210 nan 0.000 0.444 131 S N 5.281 120.945 115.700 -0.060 0.000 2.548 131 S HA 0.242 4.710 4.470 -0.003 0.000 0.277 131 S C -0.188 174.377 174.600 -0.058 0.000 1.315 131 S CA -0.486 57.678 58.200 -0.059 0.000 1.050 131 S CB 0.675 63.847 63.200 -0.046 0.000 0.918 131 S HN 0.492 nan 8.310 nan 0.000 0.497 132 E N 1.139 121.300 120.200 -0.065 0.000 2.187 132 E HA 0.446 4.794 4.350 -0.003 0.000 0.268 132 E C 0.686 177.259 176.600 -0.045 0.000 0.896 132 E CA -0.670 55.697 56.400 -0.055 0.000 0.766 132 E CB 1.586 31.244 29.700 -0.069 0.000 1.142 132 E HN 0.723 nan 8.360 nan 0.000 0.408 133 G N 3.300 112.086 108.800 -0.023 0.000 2.846 133 G HA2 -0.030 3.928 3.960 -0.003 0.000 0.257 133 G HA3 -0.030 3.928 3.960 -0.003 0.000 0.257 133 G C -2.309 172.583 174.900 -0.014 0.000 1.253 133 G CA -0.767 44.325 45.100 -0.012 0.000 0.918 133 G HN 0.291 nan 8.290 nan 0.000 0.597 134 P HA 0.108 nan 4.420 nan 0.000 0.266 134 P C 0.108 177.421 177.300 0.022 0.000 1.215 134 P CA 0.059 63.158 63.100 -0.000 0.000 0.763 134 P CB 0.401 32.107 31.700 0.010 0.000 0.806 135 L N 3.890 125.122 121.223 0.014 0.000 2.456 135 L HA 0.151 4.489 4.340 -0.003 0.000 0.272 135 L C 0.930 177.905 176.870 0.175 0.000 1.189 135 L CA 0.407 55.295 54.840 0.081 0.000 0.846 135 L CB 0.091 42.144 42.059 -0.011 0.000 1.111 135 L HN 0.290 nan 8.230 nan 0.000 0.475 136 K N 2.692 123.226 120.400 0.223 0.000 2.328 136 K HA 0.646 4.964 4.320 -0.003 0.000 0.246 136 K C -0.826 175.905 176.600 0.220 0.000 0.955 136 K CA -0.509 55.891 56.287 0.189 0.000 0.817 136 K CB 2.253 34.815 32.500 0.104 0.000 1.208 136 K HN 0.421 nan 8.250 nan 0.000 0.432 137 M N 0.607 120.256 119.600 0.080 0.000 2.578 137 M HA 0.448 4.926 4.480 -0.003 0.000 0.321 137 M C -1.341 174.906 176.300 -0.089 0.000 1.182 137 M CA 0.048 55.284 55.300 -0.107 0.000 0.965 137 M CB 1.682 34.099 32.600 -0.305 0.000 1.694 137 M HN 0.524 nan 8.290 nan 0.000 0.461 138 E N 1.432 121.555 120.200 -0.129 0.000 2.314 138 E HA 0.165 4.513 4.350 -0.003 0.000 0.272 138 E C -0.382 176.152 176.600 -0.110 0.000 0.884 138 E CA -0.596 55.753 56.400 -0.085 0.000 0.753 138 E CB 2.003 31.677 29.700 -0.044 0.000 1.213 138 E HN 0.775 nan 8.360 nan 0.000 0.432 139 E N 1.702 121.852 120.200 -0.082 0.000 2.051 139 E HA -0.107 4.241 4.350 -0.003 0.000 0.192 139 E C -0.324 176.233 176.600 -0.072 0.000 0.991 139 E CA 1.423 57.774 56.400 -0.081 0.000 0.799 139 E CB 0.363 30.029 29.700 -0.057 0.000 0.748 139 E HN 0.280 nan 8.360 nan 0.000 0.449 140 K N -1.096 119.273 120.400 -0.051 0.000 2.501 140 K HA 0.582 4.900 4.320 -0.003 0.000 0.252 140 K C -1.406 175.181 176.600 -0.022 0.000 0.934 140 K CA -0.464 55.801 56.287 -0.037 0.000 0.797 140 K CB 2.445 34.930 32.500 -0.025 0.000 1.270 140 K HN -0.036 nan 8.250 nan 0.000 0.431 141 A N 1.564 124.376 122.820 -0.013 0.000 2.393 141 A HA 0.670 4.988 4.320 -0.003 0.000 0.306 141 A C -0.884 176.718 177.584 0.030 0.000 1.050 141 A CA -0.595 51.449 52.037 0.012 0.000 0.724 141 A CB 1.652 20.660 19.000 0.014 0.000 1.248 141 A HN 0.503 nan 8.150 nan 0.000 0.424 142 T N 1.675 116.257 114.554 0.048 0.000 2.823 142 T HA 0.597 4.945 4.350 -0.003 0.000 0.279 142 T C -1.588 173.173 174.700 0.102 0.000 0.998 142 T CA 0.075 62.206 62.100 0.051 0.000 0.994 142 T CB 0.642 69.519 68.868 0.015 0.000 0.960 142 T HN 0.487 nan 8.240 nan 0.000 0.448 143 Y N 2.100 122.374 120.300 -0.043 0.000 2.433 143 Y HA 0.538 5.085 4.550 -0.004 0.000 0.337 143 Y C -1.188 174.692 175.900 -0.033 0.000 1.026 143 Y CA -0.950 57.121 58.100 -0.048 0.000 1.037 143 Y CB 1.428 39.828 38.460 -0.100 0.000 1.245 143 Y HN 0.392 nan 8.280 nan 0.000 0.443 144 V N 6.226 125.900 119.914 -0.399 0.000 2.328 144 V HA 0.292 4.410 4.120 -0.003 0.000 0.278 144 V C -0.372 175.637 176.094 -0.142 0.000 1.021 144 V CA -0.511 61.679 62.300 -0.183 0.000 0.838 144 V CB 0.796 32.518 31.823 -0.169 0.000 0.999 144 V HN 0.785 nan 8.190 nan 0.000 0.447 145 H N 3.651 122.671 119.070 -0.082 0.000 2.499 145 H HA 0.384 4.939 4.556 -0.003 0.000 0.340 145 H C 0.154 175.457 175.328 -0.042 0.000 1.148 145 H CA -0.870 55.184 56.048 0.011 0.000 1.215 145 H CB 2.001 31.831 29.762 0.113 0.000 1.529 145 H HN 0.554 nan 8.280 nan 0.000 0.510 146 K N 2.645 122.883 120.400 -0.269 0.000 2.476 146 K HA 0.007 4.325 4.320 -0.003 0.000 0.196 146 K C 1.746 178.183 176.600 -0.272 0.000 1.025 146 K CA -0.253 55.892 56.287 -0.236 0.000 1.138 146 K CB 0.375 32.757 32.500 -0.195 0.000 0.860 146 K HN 0.369 nan 8.250 nan 0.000 0.515 147 K N 1.836 122.028 120.400 -0.347 0.000 2.206 147 K HA -0.294 4.024 4.320 -0.003 0.000 0.211 147 K C 0.944 177.535 176.600 -0.015 0.000 1.047 147 K CA 1.740 57.962 56.287 -0.108 0.000 0.933 147 K CB -0.192 32.461 32.500 0.256 0.000 0.721 147 K HN 0.444 nan 8.250 nan 0.000 0.471 148 N N -0.496 118.176 118.700 -0.048 0.000 2.073 148 N HA -0.130 4.608 4.740 -0.003 0.000 0.190 148 N C 1.251 176.750 175.510 -0.019 0.000 1.075 148 N CA 1.855 54.893 53.050 -0.021 0.000 0.866 148 N CB 0.026 38.475 38.487 -0.063 0.000 1.051 148 N HN 0.419 nan 8.380 nan 0.000 0.437 149 D N -3.156 117.220 120.400 -0.039 0.000 2.315 149 D HA 0.064 4.702 4.640 -0.003 0.000 0.272 149 D C 0.882 177.157 176.300 -0.041 0.000 1.238 149 D CA 0.290 54.273 54.000 -0.029 0.000 1.160 149 D CB 0.640 41.431 40.800 -0.015 0.000 1.780 149 D HN 0.375 nan 8.370 nan 0.000 0.484 150 G N 0.542 109.313 108.800 -0.048 0.000 4.399 150 G HA2 0.222 4.180 3.960 -0.003 0.000 0.268 150 G HA3 0.222 4.180 3.960 -0.003 0.000 0.268 150 G C -0.259 174.604 174.900 -0.062 0.000 1.038 150 G CA -0.001 45.069 45.100 -0.050 0.000 0.811 150 G HN 0.155 nan 8.290 nan 0.000 0.408 151 T N 1.876 116.382 114.554 -0.080 0.000 2.829 151 T HA 0.560 4.908 4.350 -0.003 0.000 0.282 151 T C -0.011 174.607 174.700 -0.136 0.000 0.990 151 T CA -0.128 61.910 62.100 -0.104 0.000 1.028 151 T CB 1.716 70.510 68.868 -0.123 0.000 0.951 151 T HN 0.157 nan 8.240 nan 0.000 0.460 152 T N 0.677 115.152 114.554 -0.133 0.000 2.824 152 T HA 0.730 5.078 4.350 -0.003 0.000 0.280 152 T C 0.039 174.635 174.700 -0.173 0.000 0.995 152 T CA -0.881 61.138 62.100 -0.134 0.000 1.009 152 T CB 1.162 69.972 68.868 -0.097 0.000 0.955 152 T HN 0.607 nan 8.240 nan 0.000 0.452 153 V N -1.081 118.724 119.914 -0.183 0.000 3.040 153 V HA 0.757 4.875 4.120 -0.003 0.000 0.312 153 V C -1.230 174.821 176.094 -0.072 0.000 1.115 153 V CA -1.202 60.972 62.300 -0.211 0.000 0.998 153 V CB 2.106 33.616 31.823 -0.522 0.000 1.042 153 V HN 0.830 nan 8.190 nan 0.000 0.433 154 D N 2.109 122.508 120.400 -0.002 0.000 2.280 154 D HA 0.491 5.129 4.640 -0.003 0.000 0.243 154 D C -0.737 175.608 176.300 0.075 0.000 1.129 154 D CA -0.085 53.935 54.000 0.032 0.000 0.848 154 D CB 0.956 41.782 40.800 0.044 0.000 1.107 154 D HN 0.696 nan 8.370 nan 0.000 0.471 155 L N 3.986 125.236 121.223 0.046 0.000 2.342 155 L HA 0.373 4.711 4.340 -0.003 0.000 0.276 155 L C 0.012 176.899 176.870 0.029 0.000 0.997 155 L CA -0.797 54.059 54.840 0.027 0.000 0.838 155 L CB 1.692 43.715 42.059 -0.060 0.000 1.224 155 L HN 0.425 nan 8.230 nan 0.000 0.416 156 T N 0.140 114.709 114.554 0.024 0.000 2.794 156 T HA 0.691 5.039 4.350 -0.003 0.000 0.280 156 T C -0.258 174.441 174.700 -0.001 0.000 0.987 156 T CA -0.740 61.369 62.100 0.015 0.000 0.993 156 T CB 2.122 71.000 68.868 0.016 0.000 0.939 156 T HN 0.137 nan 8.240 nan 0.000 0.449 157 V N 2.738 122.645 119.914 -0.012 0.000 2.495 157 V HA 0.409 4.527 4.120 -0.003 0.000 0.298 157 V C -0.554 175.514 176.094 -0.044 0.000 1.031 157 V CA -0.971 61.310 62.300 -0.030 0.000 0.871 157 V CB 1.742 33.541 31.823 -0.040 0.000 0.988 157 V HN 0.895 nan 8.190 nan 0.000 0.432 158 D N 3.799 124.166 120.400 -0.055 0.000 2.225 158 D HA 0.279 4.917 4.640 -0.003 0.000 0.248 158 D C 0.102 176.337 176.300 -0.107 0.000 1.096 158 D CA 0.006 53.963 54.000 -0.072 0.000 0.863 158 D CB 1.146 41.907 40.800 -0.064 0.000 1.156 158 D HN 0.482 nan 8.370 nan 0.000 0.450 159 Q N -0.083 119.637 119.800 -0.133 0.000 2.430 159 Q HA -0.175 4.163 4.340 -0.003 0.000 0.365 159 Q C -1.078 174.757 176.000 -0.274 0.000 1.399 159 Q CA 0.479 56.156 55.803 -0.209 0.000 1.050 159 Q CB -1.165 27.448 28.738 -0.209 0.000 1.201 159 Q HN 0.580 nan 8.270 nan 0.000 0.320 160 A N 1.356 124.027 122.820 -0.248 0.000 2.340 160 A HA 0.702 5.020 4.320 -0.003 0.000 0.331 160 A C -0.711 176.744 177.584 -0.215 0.000 1.140 160 A CA -0.653 51.261 52.037 -0.204 0.000 0.801 160 A CB 0.865 19.819 19.000 -0.076 0.000 1.234 160 A HN 0.388 nan 8.150 nan 0.000 0.469 161 W N 1.141 122.437 121.300 -0.006 0.000 2.315 161 W HA 0.599 5.258 4.660 -0.002 0.000 0.316 161 W C 0.832 177.349 176.519 -0.004 0.000 1.211 161 W CA -0.189 57.156 57.345 -0.000 0.000 1.201 161 W CB 0.871 30.335 29.460 0.007 0.000 1.184 161 W HN 0.632 nan 8.180 nan 0.000 0.544 162 R N 2.145 122.800 120.500 0.258 0.000 2.561 162 R HA 0.738 5.076 4.340 -0.003 0.000 0.297 162 R C -0.509 175.868 176.300 0.129 0.000 0.969 162 R CA -0.594 55.592 56.100 0.143 0.000 0.879 162 R CB 1.448 31.804 30.300 0.094 0.000 1.178 162 R HN 0.747 nan 8.270 nan 0.000 0.445 163 G N 2.600 111.451 108.800 0.086 0.000 2.720 163 G HA2 0.248 4.206 3.960 -0.003 0.000 0.295 163 G HA3 0.248 4.206 3.960 -0.003 0.000 0.295 163 G C -1.549 173.372 174.900 0.034 0.000 1.437 163 G CA -0.729 44.403 45.100 0.053 0.000 0.886 163 G HN 0.431 nan 8.290 nan 0.000 0.509 164 K N -0.111 120.302 120.400 0.023 0.000 2.322 164 K HA 0.601 4.920 4.320 -0.003 0.000 0.283 164 K C 0.424 177.026 176.600 0.002 0.000 1.042 164 K CA 0.792 57.089 56.287 0.017 0.000 0.958 164 K CB 1.167 33.676 32.500 0.014 0.000 0.984 164 K HN 0.956 nan 8.250 nan 0.000 0.473 165 G N 1.711 110.513 108.800 0.003 0.000 2.349 165 G HA2 0.109 4.067 3.960 -0.003 0.000 0.294 165 G HA3 0.109 4.067 3.960 -0.003 0.000 0.294 165 G C -1.820 173.077 174.900 -0.005 0.000 1.380 165 G CA -0.707 44.385 45.100 -0.013 0.000 0.811 165 G HN 0.530 nan 8.290 nan 0.000 0.519 166 E N -1.026 119.166 120.200 -0.015 0.000 2.207 166 E HA 0.675 5.023 4.350 -0.003 0.000 0.270 166 E C 0.363 176.956 176.600 -0.012 0.000 0.927 166 E CA -0.431 55.968 56.400 -0.001 0.000 0.799 166 E CB 1.939 31.641 29.700 0.002 0.000 1.172 166 E HN 0.781 nan 8.360 nan 0.000 0.404 167 G N 1.705 110.514 108.800 0.015 0.000 3.107 167 G HA2 0.704 4.662 3.960 -0.003 0.000 0.232 167 G HA3 0.704 4.662 3.960 -0.003 0.000 0.232 167 G C -1.461 173.462 174.900 0.040 0.000 1.339 167 G CA -0.394 44.717 45.100 0.018 0.000 1.033 167 G HN 0.367 nan 8.290 nan 0.000 0.567 168 L N -0.760 120.503 121.223 0.067 0.000 2.866 168 L HA 0.480 4.818 4.340 -0.003 0.000 0.262 168 L C -2.545 174.394 176.870 0.115 0.000 0.986 168 L CA -1.077 53.807 54.840 0.074 0.000 0.925 168 L CB 2.024 44.109 42.059 0.044 0.000 1.484 168 L HN 0.339 nan 8.230 nan 0.000 0.414 169 P HA 0.557 nan 4.420 nan 0.000 0.275 169 P C 0.417 177.794 177.300 0.128 0.000 1.227 169 P CA 0.677 63.861 63.100 0.139 0.000 0.781 169 P CB 0.988 32.745 31.700 0.095 0.000 0.906 170 G N 0.972 109.867 108.800 0.159 0.000 2.195 170 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.246 170 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.246 170 G C 0.349 175.326 174.900 0.129 0.000 0.984 170 G CA -0.193 44.989 45.100 0.135 0.000 0.633 170 G HN 0.426 nan 8.290 nan 0.000 0.525 174 G N 0.259 109.141 108.800 0.137 0.000 2.634 174 G HA2 0.650 4.608 3.960 -0.003 0.000 0.255 174 G HA3 0.650 4.608 3.960 -0.003 0.000 0.255 174 G C 0.113 175.068 174.900 0.091 0.000 1.205 174 G CA 0.528 45.681 45.100 0.088 0.000 0.884 174 G HN 1.083 nan 8.290 nan 0.000 0.549 175 A N -0.450 122.392 122.820 0.037 0.000 2.337 175 A HA 0.641 4.959 4.320 -0.003 0.000 0.329 175 A C -0.823 176.733 177.584 -0.048 0.000 1.146 175 A CA -0.570 51.474 52.037 0.012 0.000 0.800 175 A CB 1.620 20.608 19.000 -0.021 0.000 1.220 175 A HN 0.698 nan 8.150 nan 0.000 0.472 176 L N 2.855 124.040 121.223 -0.063 0.000 2.264 176 L HA 0.568 4.906 4.340 -0.003 0.000 0.289 176 L C -0.601 176.152 176.870 -0.195 0.000 1.044 176 L CA 0.070 54.832 54.840 -0.130 0.000 0.807 176 L CB 1.313 43.285 42.059 -0.145 0.000 1.192 176 L HN 0.411 nan 8.230 nan 0.000 0.425 177 V N 3.931 123.732 119.914 -0.189 0.000 2.495 177 V HA 0.433 4.551 4.120 -0.003 0.000 0.298 177 V C 0.261 176.239 176.094 -0.192 0.000 1.031 177 V CA -0.698 61.487 62.300 -0.191 0.000 0.871 177 V CB 1.635 33.363 31.823 -0.157 0.000 0.988 177 V HN 0.830 nan 8.190 nan 0.000 0.432 178 S N 2.593 118.176 115.700 -0.195 0.000 2.549 178 S HA 0.108 4.576 4.470 -0.003 0.000 0.279 178 S C 1.370 175.895 174.600 -0.126 0.000 1.321 178 S CA 0.100 58.192 58.200 -0.181 0.000 1.054 178 S CB 0.946 64.049 63.200 -0.163 0.000 0.899 178 S HN 1.079 nan 8.310 nan 0.000 0.497 179 S N 3.529 119.161 115.700 -0.114 0.000 2.603 179 S HA 0.053 4.521 4.470 -0.003 0.000 0.220 179 S C 0.528 175.090 174.600 -0.063 0.000 0.967 179 S CA -0.210 57.940 58.200 -0.082 0.000 0.920 179 S CB -0.392 62.764 63.200 -0.074 0.000 0.773 179 S HN 0.677 nan 8.310 nan 0.000 0.529 180 N N 2.907 121.569 118.700 -0.064 0.000 2.415 180 N HA 0.096 4.834 4.740 -0.003 0.000 0.250 180 N C 0.845 176.337 175.510 -0.030 0.000 1.127 180 N CA -0.072 52.953 53.050 -0.042 0.000 0.945 180 N CB 0.745 39.210 38.487 -0.037 0.000 1.196 180 N HN 0.582 nan 8.380 nan 0.000 0.499 181 Q N 2.272 122.057 119.800 -0.025 0.000 2.234 181 Q HA -0.171 4.167 4.340 -0.003 0.000 0.206 181 Q C 1.125 177.121 176.000 -0.008 0.000 0.980 181 Q CA 1.696 57.488 55.803 -0.017 0.000 0.869 181 Q CB 0.099 28.827 28.738 -0.017 0.000 0.912 181 Q HN 0.700 nan 8.270 nan 0.000 0.436 182 S N 0.089 115.785 115.700 -0.006 0.000 2.489 182 S HA -0.051 4.417 4.470 -0.003 0.000 0.228 182 S C 1.430 176.034 174.600 0.006 0.000 0.995 182 S CA 0.529 58.730 58.200 0.001 0.000 0.934 182 S CB -0.356 62.845 63.200 0.002 0.000 0.771 182 S HN 0.555 nan 8.310 nan 0.000 0.522 183 I N -1.646 118.927 120.570 0.004 0.000 3.736 183 I HA 0.405 4.573 4.170 -0.003 0.000 0.338 183 I C -0.110 176.015 176.117 0.015 0.000 1.558 183 I CA -0.731 60.577 61.300 0.013 0.000 1.147 183 I CB -0.772 37.237 38.000 0.016 0.000 1.275 183 I HN 0.020 nan 8.210 nan 0.000 0.454 184 Q N 1.637 121.445 119.800 0.013 0.000 2.434 184 Q HA -0.282 4.056 4.340 -0.003 0.000 0.299 184 Q C -0.327 175.677 176.000 0.006 0.000 1.286 184 Q CA 0.988 56.803 55.803 0.019 0.000 0.872 184 Q CB -1.903 26.864 28.738 0.048 0.000 1.193 184 Q HN 0.901 nan 8.270 nan 0.000 0.466 185 N N -2.133 116.554 118.700 -0.022 0.000 2.714 185 N HA -0.220 4.518 4.740 -0.003 0.000 0.252 185 N C -0.101 175.370 175.510 -0.064 0.000 1.014 185 N CA 0.553 53.571 53.050 -0.053 0.000 0.735 185 N CB -0.697 37.751 38.487 -0.065 0.000 0.924 185 N HN 0.686 nan 8.380 nan 0.000 0.540 186 A N 0.094 122.889 122.820 -0.043 0.000 2.555 186 A HA 0.259 4.577 4.320 -0.003 0.000 0.233 186 A C 0.732 178.236 177.584 -0.132 0.000 1.060 186 A CA 0.053 52.065 52.037 -0.042 0.000 0.759 186 A CB 0.254 19.260 19.000 0.010 0.000 0.995 186 A HN 0.421 nan 8.150 nan 0.000 0.506 187 I N 2.042 122.478 120.570 -0.224 0.000 2.496 187 I HA 0.037 4.205 4.170 -0.003 0.000 0.285 187 I C 0.780 176.737 176.117 -0.266 0.000 1.080 187 I CA 0.158 61.207 61.300 -0.418 0.000 1.404 187 I CB 0.745 38.143 38.000 -1.004 0.000 1.403 187 I HN 0.633 nan 8.210 nan 0.000 0.539 188 L N 5.712 126.832 121.223 -0.171 0.000 2.515 188 L HA 0.463 4.801 4.340 -0.003 0.000 0.223 188 L C 1.006 178.057 176.870 0.301 0.000 1.079 188 L CA 0.031 54.885 54.840 0.023 0.000 0.857 188 L CB -0.191 41.638 42.059 -0.384 0.000 1.050 188 L HN 0.852 nan 8.230 nan 0.000 0.476 189 G N -0.282 108.635 108.800 0.195 0.000 2.323 189 G HA2 0.307 4.265 3.960 -0.003 0.000 0.291 189 G HA3 0.307 4.265 3.960 -0.003 0.000 0.291 189 G C -1.955 173.083 174.900 0.230 0.000 1.278 189 G CA -0.677 44.616 45.100 0.322 0.000 0.860 189 G HN -0.217 nan 8.290 nan 0.000 0.504 190 I N 0.873 121.579 120.570 0.225 0.000 2.465 190 I HA 0.326 4.494 4.170 -0.003 0.000 0.291 190 I C -0.212 176.000 176.117 0.158 0.000 1.014 190 I CA -0.768 60.639 61.300 0.179 0.000 1.093 190 I CB 1.371 39.465 38.000 0.157 0.000 1.267 190 I HN 0.694 nan 8.210 nan 0.000 0.431 191 H N 5.362 124.468 119.070 0.060 0.000 2.899 191 H HA 0.232 4.785 4.556 -0.003 0.000 0.303 191 H C 0.171 175.523 175.328 0.039 0.000 1.042 191 H CA 0.414 56.482 56.048 0.032 0.000 1.479 191 H CB 1.110 30.878 29.762 0.010 0.000 1.493 191 H HN 0.364 nan 8.280 nan 0.000 0.534 192 V N 3.928 123.565 119.914 -0.463 0.000 2.627 192 V HA 0.397 4.515 4.120 -0.003 0.000 0.239 192 V C 0.709 176.534 176.094 -0.448 0.000 1.077 192 V CA 1.046 63.180 62.300 -0.277 0.000 1.103 192 V CB -0.107 31.624 31.823 -0.154 0.000 0.802 192 V HN 0.921 nan 8.190 nan 0.000 0.482 193 A N -1.233 121.137 122.820 -0.751 0.000 2.587 193 A HA 0.846 5.164 4.320 -0.003 0.000 0.293 193 A C -0.438 176.671 177.584 -0.792 0.000 1.087 193 A CA 0.122 51.684 52.037 -0.791 0.000 0.692 193 A CB 1.757 20.281 19.000 -0.793 0.000 1.291 193 A HN 0.553 nan 8.150 nan 0.000 0.407 194 G N -1.557 106.868 108.800 -0.626 0.000 2.704 194 G HA2 0.687 4.645 3.960 -0.003 0.000 0.293 194 G HA3 0.687 4.645 3.960 -0.003 0.000 0.293 194 G C -0.075 174.768 174.900 -0.094 0.000 1.421 194 G CA 0.295 45.215 45.100 -0.299 0.000 0.870 194 G HN 1.788 nan 8.290 nan 0.000 0.492 195 G N -0.348 108.514 108.800 0.104 0.000 2.938 195 G HA2 0.165 4.123 3.960 -0.003 0.000 0.144 195 G HA3 0.165 4.123 3.960 -0.003 0.000 0.144 195 G C 0.609 175.636 174.900 0.212 0.000 1.366 195 G CA 0.521 45.816 45.100 0.325 0.000 0.852 195 G HN 0.488 nan 8.290 nan 0.000 0.638 196 N N 0.782 119.601 118.700 0.198 0.000 2.349 196 N HA 0.165 4.903 4.740 -0.003 0.000 0.202 196 N C 1.113 176.676 175.510 0.088 0.000 1.041 196 N CA 1.354 54.477 53.050 0.121 0.000 0.970 196 N CB 0.025 38.574 38.487 0.104 0.000 1.173 196 N HN 0.200 nan 8.380 nan 0.000 0.493 197 S N -0.295 115.454 115.700 0.082 0.000 2.937 197 S HA 0.406 4.874 4.470 -0.003 0.000 0.252 197 S C -0.433 174.198 174.600 0.051 0.000 1.022 197 S CA -0.306 57.927 58.200 0.054 0.000 1.079 197 S CB 0.906 64.131 63.200 0.042 0.000 1.035 197 S HN 0.097 nan 8.310 nan 0.000 0.594 198 I N 2.463 123.073 120.570 0.067 0.000 2.509 198 I HA 0.506 4.674 4.170 -0.003 0.000 0.293 198 I C -0.661 175.456 176.117 -0.001 0.000 1.020 198 I CA -0.546 60.785 61.300 0.051 0.000 1.088 198 I CB 1.735 39.791 38.000 0.094 0.000 1.267 198 I HN 0.046 nan 8.210 nan 0.000 0.430 199 L N 5.991 127.220 121.223 0.009 0.000 2.365 199 L HA 0.674 5.012 4.340 -0.003 0.000 0.273 199 L C -0.658 176.225 176.870 0.021 0.000 1.000 199 L CA -0.996 53.871 54.840 0.044 0.000 0.819 199 L CB 2.398 44.515 42.059 0.097 0.000 1.284 199 L HN 0.161 nan 8.230 nan 0.000 0.418 200 V N 1.704 121.575 119.914 -0.072 0.000 2.540 200 V HA 0.818 4.936 4.120 -0.003 0.000 0.302 200 V C -0.085 175.977 176.094 -0.054 0.000 1.035 200 V CA -0.437 61.816 62.300 -0.078 0.000 0.873 200 V CB 1.687 33.391 31.823 -0.198 0.000 0.992 200 V HN 0.899 nan 8.190 nan 0.000 0.428 201 A N 4.076 126.950 122.820 0.088 0.000 2.435 201 A HA 0.747 5.065 4.320 -0.003 0.000 0.304 201 A C -0.661 177.015 177.584 0.154 0.000 1.064 201 A CA -0.820 51.301 52.037 0.139 0.000 0.727 201 A CB 1.661 20.816 19.000 0.257 0.000 1.284 201 A HN 0.727 nan 8.150 nan 0.000 0.415 202 K N 1.434 121.900 120.400 0.109 0.000 2.205 202 K HA 0.409 4.727 4.320 -0.003 0.000 0.279 202 K C -0.655 176.026 176.600 0.136 0.000 1.027 202 K CA -0.560 55.762 56.287 0.058 0.000 0.932 202 K CB 0.682 33.191 32.500 0.015 0.000 1.032 202 K HN 0.655 nan 8.250 nan 0.000 0.466 203 L N 4.922 126.141 121.223 -0.007 0.000 2.410 203 L HA 0.214 4.552 4.340 -0.003 0.000 0.273 203 L C -1.284 175.630 176.870 0.073 0.000 1.152 203 L CA 0.222 55.089 54.840 0.045 0.000 0.855 203 L CB 1.058 42.952 42.059 -0.275 0.000 1.129 203 L HN 0.312 nan 8.230 nan 0.000 0.463 204 V N 4.467 124.500 119.914 0.198 0.000 2.577 204 V HA 0.591 4.709 4.120 -0.003 0.000 0.303 204 V C 0.106 176.304 176.094 0.173 0.000 1.042 204 V CA -0.145 62.202 62.300 0.078 0.000 0.872 204 V CB 1.933 33.825 31.823 0.115 0.000 0.998 204 V HN 0.979 nan 8.190 nan 0.000 0.423 205 T N 0.889 115.427 114.554 -0.026 0.000 2.938 205 T HA 0.409 4.757 4.350 -0.003 0.000 0.285 205 T C 0.684 175.380 174.700 -0.006 0.000 1.028 205 T CA -0.626 61.511 62.100 0.062 0.000 1.005 205 T CB 1.916 70.794 68.868 0.016 0.000 1.157 205 T HN 0.498 nan 8.240 nan 0.000 0.550 206 Q N -0.048 119.835 119.800 0.138 0.000 2.124 206 Q HA -0.138 4.200 4.340 -0.003 0.000 0.202 206 Q C 1.934 177.990 176.000 0.093 0.000 0.977 206 Q CA 1.693 57.614 55.803 0.197 0.000 0.850 206 Q CB -0.198 28.636 28.738 0.158 0.000 0.901 206 Q HN 0.730 nan 8.270 nan 0.000 0.429 207 E N 0.521 120.721 120.200 0.001 0.000 2.204 207 E HA -0.138 4.210 4.350 -0.003 0.000 0.195 207 E C 1.663 178.188 176.600 -0.126 0.000 0.990 207 E CA 0.954 57.328 56.400 -0.043 0.000 0.821 207 E CB -0.104 29.571 29.700 -0.043 0.000 0.750 207 E HN 0.332 nan 8.360 nan 0.000 0.477 208 M N -0.667 118.772 119.600 -0.268 0.000 2.460 208 M HA -0.059 4.419 4.480 -0.003 0.000 0.263 208 M C 0.465 176.459 176.300 -0.510 0.000 1.071 208 M CA 0.908 55.943 55.300 -0.442 0.000 1.096 208 M CB 0.035 32.267 32.600 -0.615 0.000 1.408 208 M HN 0.074 nan 8.290 nan 0.000 0.463 209 F N -0.432 119.390 119.950 -0.214 0.000 2.692 209 F HA 0.076 4.602 4.527 -0.002 0.000 0.303 209 F C 1.964 177.631 175.800 -0.222 0.000 1.114 209 F CA 0.154 58.001 58.000 -0.256 0.000 1.361 209 F CB -0.581 38.255 39.000 -0.274 0.000 1.063 209 F HN 0.130 nan 8.300 nan 0.000 0.550 210 Q N 0.248 120.014 119.800 -0.056 0.000 2.167 210 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 210 Q C 1.688 177.628 176.000 -0.100 0.000 0.970 210 Q CA 1.497 57.261 55.803 -0.065 0.000 0.855 210 Q CB -0.298 28.402 28.738 -0.064 0.000 0.911 210 Q HN 0.488 nan 8.270 nan 0.000 0.438 211 N N 0.205 118.822 118.700 -0.137 0.000 2.205 211 N HA -0.153 4.586 4.740 -0.003 0.000 0.186 211 N C 1.756 177.136 175.510 -0.216 0.000 1.015 211 N CA 1.379 54.336 53.050 -0.155 0.000 0.862 211 N CB -0.063 38.321 38.487 -0.172 0.000 0.986 211 N HN 0.409 nan 8.380 nan 0.000 0.429 212 I N -2.579 117.799 120.570 -0.321 0.000 2.494 212 I HA 0.094 4.262 4.170 -0.003 0.000 0.250 212 I C 0.214 176.160 176.117 -0.284 0.000 1.112 212 I CA 0.976 61.967 61.300 -0.514 0.000 1.438 212 I CB -0.148 37.197 38.000 -1.093 0.000 1.111 212 I HN -0.204 nan 8.210 nan 0.000 0.431 213 D N 3.329 123.619 120.400 -0.184 0.000 2.982 213 D HA 0.170 4.808 4.640 -0.003 0.000 0.238 213 D C -0.365 175.908 176.300 -0.046 0.000 1.168 213 D CA 0.245 54.193 54.000 -0.086 0.000 0.947 213 D CB -0.052 40.706 40.800 -0.070 0.000 1.147 213 D HN 0.539 nan 8.370 nan 0.000 0.450 214 K N 0.000 120.378 120.400 -0.036 0.000 2.780 214 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 214 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 214 K CB 0.000 32.488 32.500 -0.019 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543