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 3k1z_1_A DATA FIRST_RESID 8 DATA SEQUENCE RLLTWDVKDT LLRLRHPLGE AYATKARAHG LEVEPSALEQ GFRQAYRAQS DATA SEQUENCE HSFPNYGLSH GLTSRQWWLD VVLQTFHLAG VQDAQAVAPI AEQLYKDFSH DATA SEQUENCE PCTWQVLDGA EDTLRECRTR GLRLAVISNF DRRLEGILGG LGLREHFDFV DATA SEQUENCE LTSEAAGWPK PDPRIFQEAL RLAHXEPVVA AHVGDNYLCD YQGPRAVGXH DATA SEQUENCE SFLVVGPQAL DPVVRDSVPK EHILPSLAHL LPALDCLEGS 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.349 176.300 0.081 0.000 0.893 8 R CA 0.000 56.136 56.100 0.061 0.000 0.921 8 R CB 0.000 30.341 30.300 0.069 0.000 0.687 9 L N 1.704 122.984 121.223 0.094 0.000 2.408 9 L HA 0.599 4.845 4.340 -0.158 0.000 0.268 9 L C -1.669 175.269 176.870 0.113 0.000 0.986 9 L CA -0.565 54.347 54.840 0.121 0.000 0.820 9 L CB 1.977 44.125 42.059 0.148 0.000 1.303 9 L HN -0.048 nan 8.230 nan 0.000 0.411 10 L N 4.259 125.563 121.223 0.135 0.000 2.349 10 L HA 0.623 4.868 4.340 -0.158 0.000 0.278 10 L C -0.216 176.742 176.870 0.146 0.000 0.996 10 L CA -0.565 54.321 54.840 0.078 0.000 0.825 10 L CB 2.111 44.217 42.059 0.078 0.000 1.243 10 L HN 0.761 nan 8.230 nan 0.000 0.412 11 T N -1.868 112.721 114.554 0.058 0.000 2.945 11 T HA 0.670 4.925 4.350 -0.158 0.000 0.286 11 T C -1.073 173.562 174.700 -0.110 0.000 1.025 11 T CA -0.583 61.634 62.100 0.195 0.000 1.039 11 T CB 1.558 70.645 68.868 0.366 0.000 1.068 11 T HN 0.367 nan 8.240 nan 0.000 0.497 12 W N 0.455 121.760 121.300 0.010 0.000 2.998 12 W HA 0.536 5.092 4.660 -0.173 0.000 0.335 12 W C -0.451 176.041 176.519 -0.046 0.000 1.110 12 W CA -0.645 56.632 57.345 -0.113 0.000 1.230 12 W CB 1.656 31.099 29.460 -0.030 0.000 1.405 12 W HN 0.692 nan 8.180 nan 0.000 0.493 13 D N 0.370 120.875 120.400 0.174 0.000 2.388 13 D HA 0.301 4.846 4.640 -0.158 0.000 0.254 13 D C 0.842 177.256 176.300 0.189 0.000 1.111 13 D CA -0.235 53.895 54.000 0.217 0.000 0.993 13 D CB 2.378 43.343 40.800 0.275 0.000 1.118 13 D HN 0.280 nan 8.370 nan 0.000 0.502 14 V N -0.666 119.313 119.914 0.109 0.000 3.565 14 V HA 0.246 4.271 4.120 -0.158 0.000 0.260 14 V C 0.895 177.054 176.094 0.109 0.000 1.231 14 V CA 0.218 62.541 62.300 0.038 0.000 1.100 14 V CB -0.381 31.339 31.823 -0.172 0.000 0.807 14 V HN 0.341 nan 8.190 nan 0.000 0.454 15 K N 1.117 121.626 120.400 0.182 0.000 2.368 15 K HA 0.033 4.258 4.320 -0.158 0.000 0.282 15 K C 0.380 177.090 176.600 0.183 0.000 1.035 15 K CA 0.585 57.000 56.287 0.213 0.000 0.973 15 K CB 0.157 32.804 32.500 0.245 0.000 0.957 15 K HN 0.349 nan 8.250 nan 0.000 0.474 16 D N 1.618 122.119 120.400 0.169 0.000 2.978 16 D HA -0.234 4.311 4.640 -0.158 0.000 0.226 16 D C 0.853 177.239 176.300 0.144 0.000 1.189 16 D CA 1.910 55.995 54.000 0.143 0.000 0.810 16 D CB -0.700 40.179 40.800 0.131 0.000 1.096 16 D HN 0.858 nan 8.370 nan 0.000 0.414 17 T N -4.187 110.466 114.554 0.165 0.000 3.151 17 T HA 0.235 4.490 4.350 -0.158 0.000 0.239 17 T C 1.973 176.774 174.700 0.168 0.000 0.979 17 T CA 0.077 62.301 62.100 0.206 0.000 1.194 17 T CB -0.202 68.844 68.868 0.298 0.000 0.982 17 T HN 0.207 nan 8.240 nan 0.000 0.428 18 L N -0.097 121.197 121.223 0.119 0.000 2.467 18 L HA 0.548 4.794 4.340 -0.158 0.000 0.213 18 L C 0.346 177.230 176.870 0.022 0.000 1.053 18 L CA 0.135 54.992 54.840 0.029 0.000 0.847 18 L CB 0.256 42.293 42.059 -0.037 0.000 1.075 18 L HN 0.186 nan 8.230 nan 0.000 0.479 19 L N 0.197 121.451 121.223 0.051 0.000 2.393 19 L HA 0.553 4.798 4.340 -0.158 0.000 0.260 19 L C -0.881 176.120 176.870 0.218 0.000 1.002 19 L CA -0.731 54.169 54.840 0.100 0.000 0.818 19 L CB 2.415 44.454 42.059 -0.034 0.000 1.369 19 L HN 0.133 nan 8.230 nan 0.000 0.412 20 R N 1.283 121.958 120.500 0.292 0.000 2.774 20 R HA 0.657 4.903 4.340 -0.158 0.000 0.272 20 R C -1.580 174.865 176.300 0.242 0.000 1.000 20 R CA -1.004 55.263 56.100 0.277 0.000 0.906 20 R CB 1.510 31.893 30.300 0.139 0.000 1.227 20 R HN 0.416 nan 8.270 nan 0.000 0.468 21 L N 2.527 123.767 121.223 0.029 0.000 2.490 21 L HA 0.163 4.408 4.340 -0.158 0.000 0.274 21 L C 1.883 178.622 176.870 -0.217 0.000 1.201 21 L CA 0.023 54.675 54.840 -0.314 0.000 0.869 21 L CB 0.546 42.405 42.059 -0.334 0.000 1.123 21 L HN 0.773 nan 8.230 nan 0.000 0.484 22 R N 1.276 121.582 120.500 -0.323 0.000 2.092 22 R HA -0.032 4.213 4.340 -0.158 0.000 0.231 22 R C 0.135 176.109 176.300 -0.544 0.000 1.119 22 R CA 0.939 56.790 56.100 -0.416 0.000 0.970 22 R CB 0.214 30.203 30.300 -0.519 0.000 0.864 22 R HN 0.556 nan 8.270 nan 0.000 0.440 23 H N -0.690 118.310 119.070 -0.117 0.000 2.768 23 H HA 0.347 4.808 4.556 -0.158 0.000 0.371 23 H C -2.326 172.940 175.328 -0.102 0.000 1.151 23 H CA -2.798 53.198 56.048 -0.087 0.000 1.165 23 H CB 1.587 31.305 29.762 -0.073 0.000 1.722 23 H HN 0.041 nan 8.280 nan 0.000 0.543 24 P HA 0.009 nan 4.420 nan 0.000 0.269 24 P C 1.259 178.506 177.300 -0.090 0.000 1.215 24 P CA -0.340 62.736 63.100 -0.041 0.000 0.780 24 P CB 1.161 32.841 31.700 -0.034 0.000 0.898 25 L N 1.910 123.009 121.223 -0.207 0.000 2.046 25 L HA -0.114 4.131 4.340 -0.158 0.000 0.208 25 L C 2.220 178.871 176.870 -0.366 0.000 1.077 25 L CA 2.440 57.051 54.840 -0.382 0.000 0.747 25 L CB -1.121 40.511 42.059 -0.712 0.000 0.896 25 L HN 0.556 nan 8.230 nan 0.000 0.432 26 G N -0.891 107.746 108.800 -0.271 0.000 2.446 26 G HA2 -0.264 3.601 3.960 -0.158 0.000 0.217 26 G HA3 -0.264 3.601 3.960 -0.158 0.000 0.217 26 G C 1.364 176.225 174.900 -0.065 0.000 1.168 26 G CA 0.914 45.910 45.100 -0.173 0.000 0.771 26 G HN 0.533 nan 8.290 nan 0.000 0.551 27 E N 0.614 120.782 120.200 -0.052 0.000 2.077 27 E HA -0.053 4.202 4.350 -0.158 0.000 0.193 27 E C 2.973 179.573 176.600 -0.001 0.000 0.989 27 E CA 0.767 57.149 56.400 -0.030 0.000 0.800 27 E CB -0.207 29.465 29.700 -0.046 0.000 0.746 27 E HN 0.413 nan 8.360 nan 0.000 0.452 28 A N 0.989 123.826 122.820 0.028 0.000 1.877 28 A HA -0.191 4.034 4.320 -0.158 0.000 0.216 28 A C 1.940 179.666 177.584 0.236 0.000 1.186 28 A CA 1.277 53.374 52.037 0.101 0.000 0.620 28 A CB -0.749 18.328 19.000 0.128 0.000 0.822 28 A HN 0.206 nan 8.150 nan 0.000 0.443 29 Y N -0.130 120.177 120.300 0.011 0.000 2.145 29 Y HA -0.088 4.366 4.550 -0.159 0.000 0.286 29 Y C 3.016 178.997 175.900 0.134 0.000 1.145 29 Y CA 0.417 58.576 58.100 0.099 0.000 1.148 29 Y CB -1.164 37.317 38.460 0.035 0.000 0.981 29 Y HN 0.329 nan 8.280 nan 0.000 0.507 30 A N -0.727 122.218 122.820 0.209 0.000 1.902 30 A HA -0.195 4.030 4.320 -0.158 0.000 0.217 30 A C 2.356 180.009 177.584 0.114 0.000 1.181 30 A CA 2.322 54.441 52.037 0.136 0.000 0.623 30 A CB -1.208 17.827 19.000 0.059 0.000 0.818 30 A HN 0.436 nan 8.150 nan 0.000 0.443 31 T N -0.392 114.209 114.554 0.078 0.000 2.708 31 T HA -0.128 4.128 4.350 -0.158 0.000 0.266 31 T C 2.071 176.812 174.700 0.068 0.000 1.037 31 T CA 1.836 63.958 62.100 0.037 0.000 1.146 31 T CB -0.179 68.677 68.868 -0.021 0.000 0.865 31 T HN 0.525 nan 8.240 nan 0.000 0.435 32 K N 1.876 122.340 120.400 0.107 0.000 2.026 32 K HA 0.066 4.291 4.320 -0.158 0.000 0.208 32 K C 2.250 178.977 176.600 0.211 0.000 1.048 32 K CA 1.569 57.944 56.287 0.145 0.000 0.929 32 K CB -0.826 31.745 32.500 0.118 0.000 0.713 32 K HN 0.239 nan 8.250 nan 0.000 0.439 33 A N 0.985 123.930 122.820 0.208 0.000 1.902 33 A HA -0.189 4.036 4.320 -0.158 0.000 0.217 33 A C 2.249 179.931 177.584 0.163 0.000 1.181 33 A CA 1.917 54.081 52.037 0.211 0.000 0.623 33 A CB -0.692 18.519 19.000 0.352 0.000 0.818 33 A HN 0.467 nan 8.150 nan 0.000 0.443 34 R N -0.164 120.409 120.500 0.121 0.000 2.091 34 R HA -0.131 4.114 4.340 -0.158 0.000 0.238 34 R C 2.202 178.521 176.300 0.032 0.000 1.136 34 R CA 1.689 57.830 56.100 0.067 0.000 0.959 34 R CB -0.508 29.817 30.300 0.042 0.000 0.856 34 R HN 0.397 nan 8.270 nan 0.000 0.437 35 A N 0.429 123.254 122.820 0.008 0.000 1.978 35 A HA -0.168 4.057 4.320 -0.158 0.000 0.220 35 A C 1.428 178.893 177.584 -0.199 0.000 1.170 35 A CA 1.448 53.420 52.037 -0.107 0.000 0.636 35 A CB -0.614 18.292 19.000 -0.157 0.000 0.810 35 A HN 0.524 nan 8.150 nan 0.000 0.448 36 H N -1.565 117.498 119.070 -0.010 0.000 2.517 36 H HA 0.279 4.740 4.556 -0.158 0.000 0.282 36 H C 1.465 176.783 175.328 -0.016 0.000 1.023 36 H CA 0.586 56.620 56.048 -0.022 0.000 1.169 36 H CB 0.089 29.824 29.762 -0.045 0.000 1.454 36 H HN 0.651 nan 8.280 nan 0.000 0.556 37 G N 1.051 109.895 108.800 0.074 0.000 2.141 37 G HA2 -0.225 3.640 3.960 -0.158 0.000 0.231 37 G HA3 -0.225 3.640 3.960 -0.158 0.000 0.231 37 G C -0.021 174.913 174.900 0.056 0.000 0.984 37 G CA -0.216 44.913 45.100 0.048 0.000 0.660 37 G HN 0.262 nan 8.290 nan 0.000 0.525 38 L N 0.832 122.103 121.223 0.080 0.000 2.333 38 L HA 0.539 4.784 4.340 -0.158 0.000 0.280 38 L C -0.428 176.507 176.870 0.108 0.000 1.004 38 L CA -0.886 54.010 54.840 0.094 0.000 0.820 38 L CB 1.653 43.781 42.059 0.115 0.000 1.247 38 L HN -0.021 nan 8.230 nan 0.000 0.416 39 E N 4.290 124.541 120.200 0.086 0.000 2.063 39 E HA 0.419 4.674 4.350 -0.158 0.000 0.265 39 E C -1.064 175.581 176.600 0.074 0.000 0.919 39 E CA -0.275 56.167 56.400 0.070 0.000 0.756 39 E CB 2.318 32.045 29.700 0.044 0.000 1.120 39 E HN 0.200 nan 8.360 nan 0.000 0.414 40 V N 2.363 122.327 119.914 0.084 0.000 2.709 40 V HA 0.216 4.241 4.120 -0.158 0.000 0.308 40 V C 0.282 176.393 176.094 0.028 0.000 1.062 40 V CA -1.067 61.269 62.300 0.060 0.000 0.901 40 V CB 2.472 34.344 31.823 0.081 0.000 1.003 40 V HN 0.432 nan 8.190 nan 0.000 0.425 41 E N 4.411 124.615 120.200 0.007 0.000 2.360 41 E HA 0.186 4.441 4.350 -0.158 0.000 0.269 41 E C -1.701 174.888 176.600 -0.019 0.000 1.022 41 E CA -1.684 54.715 56.400 -0.003 0.000 0.887 41 E CB 1.700 31.397 29.700 -0.005 0.000 0.990 41 E HN 0.361 nan 8.360 nan 0.000 0.426 42 P HA -0.203 nan 4.420 nan 0.000 0.216 42 P C 1.442 178.715 177.300 -0.045 0.000 1.153 42 P CA 1.756 64.836 63.100 -0.033 0.000 0.858 42 P CB 0.152 31.836 31.700 -0.027 0.000 0.789 43 S N -0.488 115.194 115.700 -0.030 0.000 2.382 43 S HA -0.156 4.220 4.470 -0.158 0.000 0.228 43 S C 2.100 176.684 174.600 -0.026 0.000 1.027 43 S CA 1.294 59.479 58.200 -0.026 0.000 0.991 43 S CB -1.462 61.729 63.200 -0.015 0.000 0.823 43 S HN 0.138 nan 8.310 nan 0.000 0.469 44 A N 1.877 124.678 122.820 -0.031 0.000 1.930 44 A HA 0.212 4.438 4.320 -0.158 0.000 0.217 44 A C 2.303 179.855 177.584 -0.053 0.000 1.175 44 A CA 1.239 53.256 52.037 -0.034 0.000 0.627 44 A CB -0.749 18.231 19.000 -0.034 0.000 0.815 44 A HN 0.529 nan 8.150 nan 0.000 0.443 45 L N -1.143 120.028 121.223 -0.087 0.000 2.109 45 L HA -0.134 4.112 4.340 -0.158 0.000 0.207 45 L C 2.569 179.399 176.870 -0.067 0.000 1.086 45 L CA 1.542 56.307 54.840 -0.126 0.000 0.760 45 L CB -0.382 41.571 42.059 -0.177 0.000 0.910 45 L HN 0.425 nan 8.230 nan 0.000 0.437 46 E N 0.162 120.320 120.200 -0.070 0.000 2.077 46 E HA -0.239 4.017 4.350 -0.158 0.000 0.193 46 E C 2.239 178.866 176.600 0.045 0.000 0.989 46 E CA 1.358 57.733 56.400 -0.041 0.000 0.800 46 E CB 0.061 29.727 29.700 -0.056 0.000 0.746 46 E HN 0.409 nan 8.360 nan 0.000 0.452 47 Q N -0.880 118.934 119.800 0.025 0.000 2.079 47 Q HA -0.056 4.189 4.340 -0.158 0.000 0.200 47 Q C 2.270 178.300 176.000 0.051 0.000 0.974 47 Q CA 1.167 56.992 55.803 0.037 0.000 0.840 47 Q CB -0.271 28.477 28.738 0.016 0.000 0.898 47 Q HN 0.430 nan 8.270 nan 0.000 0.430 48 G N 0.590 109.416 108.800 0.043 0.000 2.440 48 G HA2 -0.293 3.573 3.960 -0.158 0.000 0.218 48 G HA3 -0.293 3.573 3.960 -0.158 0.000 0.218 48 G C 1.197 176.151 174.900 0.090 0.000 1.154 48 G CA 0.629 45.760 45.100 0.052 0.000 0.767 48 G HN 0.326 nan 8.290 nan 0.000 0.552 49 F N 1.304 121.248 119.950 -0.009 0.000 2.075 49 F HA -0.005 4.426 4.527 -0.160 0.000 0.297 49 F C 2.757 178.602 175.800 0.075 0.000 1.113 49 F CA 1.925 59.946 58.000 0.034 0.000 1.218 49 F CB -0.206 38.752 39.000 -0.069 0.000 0.984 49 F HN 0.073 nan 8.300 nan 0.000 0.472 50 R N 0.220 120.818 120.500 0.164 0.000 2.096 50 R HA -0.279 3.966 4.340 -0.158 0.000 0.240 50 R C 2.463 178.767 176.300 0.006 0.000 1.139 50 R CA 2.228 58.377 56.100 0.083 0.000 0.952 50 R CB -0.586 29.777 30.300 0.106 0.000 0.854 50 R HN 0.542 nan 8.270 nan 0.000 0.436 51 Q N -0.591 119.208 119.800 -0.001 0.000 2.079 51 Q HA -0.130 4.115 4.340 -0.158 0.000 0.200 51 Q C 1.916 177.871 176.000 -0.074 0.000 0.974 51 Q CA 1.616 57.406 55.803 -0.021 0.000 0.840 51 Q CB -0.123 28.611 28.738 -0.007 0.000 0.898 51 Q HN 0.464 nan 8.270 nan 0.000 0.430 52 A N -0.136 122.617 122.820 -0.113 0.000 1.898 52 A HA -0.201 4.024 4.320 -0.158 0.000 0.216 52 A C 1.891 179.294 177.584 -0.303 0.000 1.181 52 A CA 1.326 53.255 52.037 -0.180 0.000 0.620 52 A CB -1.012 17.907 19.000 -0.136 0.000 0.819 52 A HN 0.680 nan 8.150 nan 0.000 0.442 53 Y N 0.247 120.236 120.300 -0.518 0.000 2.163 53 Y HA -0.199 4.254 4.550 -0.160 0.000 0.288 53 Y C 2.579 178.324 175.900 -0.259 0.000 1.136 53 Y CA 2.215 59.998 58.100 -0.527 0.000 1.147 53 Y CB -0.239 37.832 38.460 -0.648 0.000 0.987 53 Y HN 0.306 nan 8.280 nan 0.000 0.509 54 R N 0.275 120.779 120.500 0.007 0.000 2.073 54 R HA -0.165 4.080 4.340 -0.158 0.000 0.234 54 R C 2.338 178.610 176.300 -0.047 0.000 1.134 54 R CA 1.381 57.502 56.100 0.036 0.000 0.952 54 R CB -0.602 29.744 30.300 0.076 0.000 0.850 54 R HN 0.431 nan 8.270 nan 0.000 0.433 55 A N 0.544 123.298 122.820 -0.110 0.000 1.877 55 A HA -0.245 3.981 4.320 -0.158 0.000 0.216 55 A C 2.089 179.594 177.584 -0.131 0.000 1.186 55 A CA 1.648 53.606 52.037 -0.131 0.000 0.620 55 A CB -0.629 18.278 19.000 -0.154 0.000 0.822 55 A HN 0.474 nan 8.150 nan 0.000 0.443 56 Q N 0.126 119.755 119.800 -0.285 0.000 2.084 56 Q HA -0.105 4.140 4.340 -0.158 0.000 0.202 56 Q C 2.217 178.146 176.000 -0.119 0.000 0.978 56 Q CA 2.191 57.766 55.803 -0.380 0.000 0.844 56 Q CB -0.370 27.736 28.738 -1.054 0.000 0.898 56 Q HN 0.572 nan 8.270 nan 0.000 0.426 57 S N -0.879 114.745 115.700 -0.127 0.000 2.402 57 S HA -0.174 4.201 4.470 -0.158 0.000 0.229 57 S C 1.577 176.209 174.600 0.053 0.000 1.021 57 S CA 1.144 59.367 58.200 0.038 0.000 0.974 57 S CB -0.495 62.652 63.200 -0.088 0.000 0.800 57 S HN 0.620 nan 8.310 nan 0.000 0.484 58 H N 1.154 120.187 119.070 -0.062 0.000 2.319 58 H HA -0.043 4.419 4.556 -0.158 0.000 0.299 58 H C 1.955 177.221 175.328 -0.104 0.000 1.092 58 H CA 1.972 57.979 56.048 -0.067 0.000 1.302 58 H CB -0.003 29.718 29.762 -0.069 0.000 1.373 58 H HN 0.268 nan 8.280 nan 0.000 0.497 59 S N -1.078 114.654 115.700 0.053 0.000 2.470 59 S HA 0.098 4.473 4.470 -0.158 0.000 0.222 59 S C -0.314 173.982 174.600 -0.507 0.000 1.024 59 S CA 0.105 58.161 58.200 -0.241 0.000 0.931 59 S CB 0.533 63.526 63.200 -0.345 0.000 0.791 59 S HN 0.272 nan 8.310 nan 0.000 0.513 60 F N 2.408 122.416 119.950 0.097 0.000 2.584 60 F HA 0.380 4.811 4.527 -0.159 0.000 0.328 60 F C -2.657 173.237 175.800 0.157 0.000 1.407 60 F CA -2.685 55.419 58.000 0.172 0.000 1.145 60 F CB 0.773 39.921 39.000 0.247 0.000 1.440 60 F HN -0.083 nan 8.300 nan 0.000 0.580 61 P HA -0.050 nan 4.420 nan 0.000 0.268 61 P C 0.169 177.366 177.300 -0.170 0.000 1.208 61 P CA 0.202 63.278 63.100 -0.040 0.000 0.777 61 P CB 0.659 32.320 31.700 -0.065 0.000 0.875 62 N N 1.552 120.025 118.700 -0.378 0.000 2.688 62 N HA -0.267 4.379 4.740 -0.158 0.000 0.258 62 N C -0.730 174.457 175.510 -0.538 0.000 1.016 62 N CA 0.780 53.520 53.050 -0.517 0.000 0.747 62 N CB -2.027 36.305 38.487 -0.258 0.000 0.895 62 N HN 0.443 nan 8.380 nan 0.000 0.543 63 Y N -2.662 117.111 120.300 -0.877 0.000 4.604 63 Y HA -0.266 4.188 4.550 -0.159 0.000 0.230 63 Y C 1.730 177.290 175.900 -0.566 0.000 1.066 63 Y CA 1.696 58.970 58.100 -1.376 0.000 1.990 63 Y CB -1.715 36.260 38.460 -0.809 0.000 1.619 63 Y HN 0.807 nan 8.280 nan 0.000 0.649 64 G N -0.651 108.123 108.800 -0.042 0.000 2.155 64 G HA2 -0.374 3.491 3.960 -0.158 0.000 0.257 64 G HA3 -0.374 3.491 3.960 -0.158 0.000 0.257 64 G C 0.949 175.934 174.900 0.142 0.000 0.983 64 G CA 0.463 45.728 45.100 0.275 0.000 0.676 64 G HN 0.551 nan 8.290 nan 0.000 0.528 65 L N 1.153 122.395 121.223 0.030 0.000 2.141 65 L HA -0.023 4.222 4.340 -0.158 0.000 0.209 65 L C 2.937 179.811 176.870 0.006 0.000 1.094 65 L CA 1.968 56.811 54.840 0.005 0.000 0.763 65 L CB -0.334 41.705 42.059 -0.032 0.000 0.908 65 L HN 0.529 nan 8.230 nan 0.000 0.437 66 S N -2.280 113.417 115.700 -0.005 0.000 2.607 66 S HA -0.126 4.249 4.470 -0.158 0.000 0.224 66 S C 1.077 175.751 174.600 0.122 0.000 0.969 66 S CA 0.329 58.521 58.200 -0.013 0.000 0.927 66 S CB -0.224 62.908 63.200 -0.113 0.000 0.772 66 S HN 0.485 nan 8.310 nan 0.000 0.533 67 H N 0.059 119.172 119.070 0.072 0.000 2.779 67 H HA 0.442 4.903 4.556 -0.159 0.000 0.230 67 H C 0.998 176.433 175.328 0.179 0.000 1.365 67 H CA -0.553 55.576 56.048 0.135 0.000 1.086 67 H CB 0.059 29.928 29.762 0.179 0.000 2.038 67 H HN 0.317 nan 8.280 nan 0.000 0.558 68 G N 0.730 109.591 108.800 0.101 0.000 2.159 68 G HA2 -0.240 3.626 3.960 -0.158 0.000 0.256 68 G HA3 -0.240 3.626 3.960 -0.158 0.000 0.256 68 G C -0.097 174.776 174.900 -0.045 0.000 0.977 68 G CA 0.437 45.537 45.100 -0.000 0.000 0.652 68 G HN 0.414 nan 8.290 nan 0.000 0.531 69 L N 0.510 121.716 121.223 -0.027 0.000 2.313 69 L HA 0.781 5.026 4.340 -0.158 0.000 0.268 69 L C 1.046 177.910 176.870 -0.011 0.000 1.010 69 L CA -0.435 54.366 54.840 -0.065 0.000 0.814 69 L CB 1.910 43.890 42.059 -0.131 0.000 1.304 69 L HN 0.325 nan 8.230 nan 0.000 0.441 70 T N -3.475 111.074 114.554 -0.008 0.000 2.945 70 T HA 0.210 4.465 4.350 -0.158 0.000 0.286 70 T C 0.960 175.698 174.700 0.064 0.000 1.025 70 T CA -0.170 61.940 62.100 0.017 0.000 1.039 70 T CB 1.675 70.546 68.868 0.004 0.000 1.068 70 T HN 0.684 nan 8.240 nan 0.000 0.497 71 S N 1.255 116.996 115.700 0.069 0.000 2.402 71 S HA -0.153 4.222 4.470 -0.158 0.000 0.229 71 S C 1.997 176.774 174.600 0.295 0.000 1.021 71 S CA 0.562 58.832 58.200 0.116 0.000 0.974 71 S CB -0.636 62.519 63.200 -0.075 0.000 0.800 71 S HN 0.812 nan 8.310 nan 0.000 0.484 72 R N 1.053 121.648 120.500 0.159 0.000 2.073 72 R HA -0.146 4.099 4.340 -0.158 0.000 0.234 72 R C 2.612 178.888 176.300 -0.040 0.000 1.134 72 R CA 1.777 57.821 56.100 -0.093 0.000 0.952 72 R CB -0.432 29.659 30.300 -0.348 0.000 0.850 72 R HN 0.464 nan 8.270 nan 0.000 0.433 73 Q N -0.256 119.538 119.800 -0.011 0.000 2.084 73 Q HA -0.198 4.047 4.340 -0.158 0.000 0.202 73 Q C 1.595 177.607 176.000 0.021 0.000 0.978 73 Q CA 2.153 57.937 55.803 -0.032 0.000 0.844 73 Q CB -0.560 28.134 28.738 -0.073 0.000 0.898 73 Q HN 0.520 nan 8.270 nan 0.000 0.426 74 W N -0.657 120.556 121.300 -0.144 0.000 2.317 74 W HA -0.228 4.343 4.660 -0.149 0.000 0.318 74 W C 1.454 177.871 176.519 -0.170 0.000 1.227 74 W CA 1.980 59.191 57.345 -0.224 0.000 1.269 74 W CB -0.592 28.738 29.460 -0.217 0.000 1.155 74 W HN 0.258 nan 8.180 nan 0.000 0.484 75 W N -0.359 121.201 121.300 0.434 0.000 2.388 75 W HA -0.171 4.391 4.660 -0.163 0.000 0.294 75 W C 2.313 178.912 176.519 0.134 0.000 1.212 75 W CA 0.840 58.398 57.345 0.356 0.000 1.271 75 W CB -1.080 28.651 29.460 0.451 0.000 1.126 75 W HN -0.110 nan 8.180 nan 0.000 0.535 76 L N 0.892 122.258 121.223 0.238 0.000 2.012 76 L HA -0.234 4.011 4.340 -0.158 0.000 0.210 76 L C 1.688 178.574 176.870 0.028 0.000 1.073 76 L CA 2.169 57.061 54.840 0.087 0.000 0.748 76 L CB -1.220 40.825 42.059 -0.023 0.000 0.891 76 L HN -0.148 nan 8.230 nan 0.000 0.431 77 D N -0.628 119.729 120.400 -0.072 0.000 2.133 77 D HA -0.187 4.359 4.640 -0.158 0.000 0.195 77 D C 2.329 178.539 176.300 -0.150 0.000 0.997 77 D CA 1.769 55.669 54.000 -0.166 0.000 0.840 77 D CB -0.392 40.210 40.800 -0.329 0.000 0.947 77 D HN 0.309 nan 8.370 nan 0.000 0.452 78 V N 0.428 120.234 119.914 -0.179 0.000 2.358 78 V HA -0.185 3.840 4.120 -0.158 0.000 0.246 78 V C 2.595 178.788 176.094 0.166 0.000 1.047 78 V CA 0.980 63.196 62.300 -0.140 0.000 1.035 78 V CB -0.311 31.372 31.823 -0.233 0.000 0.658 78 V HN 0.063 nan 8.190 nan 0.000 0.452 79 V N -0.310 119.788 119.914 0.307 0.000 2.358 79 V HA -0.236 3.789 4.120 -0.158 0.000 0.246 79 V C 2.319 178.629 176.094 0.360 0.000 1.047 79 V CA 1.791 64.342 62.300 0.418 0.000 1.035 79 V CB -0.556 31.448 31.823 0.302 0.000 0.658 79 V HN 0.423 nan 8.190 nan 0.000 0.452 80 L N -0.249 121.082 121.223 0.180 0.000 2.013 80 L HA -0.272 3.973 4.340 -0.158 0.000 0.212 80 L C 2.677 179.661 176.870 0.191 0.000 1.073 80 L CA 2.012 56.934 54.840 0.137 0.000 0.753 80 L CB -0.532 41.545 42.059 0.029 0.000 0.890 80 L HN 0.364 nan 8.230 nan 0.000 0.432 81 Q N -0.518 119.349 119.800 0.113 0.000 2.172 81 Q HA -0.137 4.108 4.340 -0.158 0.000 0.200 81 Q C 2.024 178.126 176.000 0.170 0.000 0.964 81 Q CA 2.009 57.865 55.803 0.088 0.000 0.855 81 Q CB -0.231 28.482 28.738 -0.041 0.000 0.918 81 Q HN 0.356 nan 8.270 nan 0.000 0.444 82 T N 0.028 114.707 114.554 0.209 0.000 2.684 82 T HA -0.146 4.109 4.350 -0.158 0.000 0.267 82 T C 1.227 176.002 174.700 0.125 0.000 1.036 82 T CA 1.663 63.883 62.100 0.200 0.000 1.148 82 T CB -0.443 68.644 68.868 0.365 0.000 0.863 82 T HN 0.281 nan 8.240 nan 0.000 0.436 83 F N 0.155 120.213 119.950 0.180 0.000 2.206 83 F HA 0.027 4.459 4.527 -0.159 0.000 0.298 83 F C 2.413 178.277 175.800 0.107 0.000 1.090 83 F CA 1.187 59.266 58.000 0.132 0.000 1.323 83 F CB -0.436 38.622 39.000 0.097 0.000 1.028 83 F HN 0.269 nan 8.300 nan 0.000 0.492 84 H N 0.201 119.393 119.070 0.202 0.000 2.319 84 H HA -0.157 4.304 4.556 -0.158 0.000 0.299 84 H C 2.067 177.435 175.328 0.066 0.000 1.092 84 H CA 2.026 58.139 56.048 0.108 0.000 1.302 84 H CB -0.292 29.511 29.762 0.069 0.000 1.373 84 H HN 0.188 nan 8.280 nan 0.000 0.497 85 L N -0.293 121.032 121.223 0.170 0.000 2.141 85 L HA -0.073 4.172 4.340 -0.158 0.000 0.209 85 L C 2.564 179.437 176.870 0.005 0.000 1.094 85 L CA 0.828 55.717 54.840 0.080 0.000 0.763 85 L CB -0.397 41.714 42.059 0.086 0.000 0.908 85 L HN 0.419 nan 8.230 nan 0.000 0.437 86 A N -0.605 122.215 122.820 0.001 0.000 2.235 86 A HA 0.269 4.494 4.320 -0.158 0.000 0.208 86 A C 1.684 179.257 177.584 -0.017 0.000 1.172 86 A CA 0.881 52.901 52.037 -0.027 0.000 0.786 86 A CB -0.350 18.599 19.000 -0.086 0.000 0.804 86 A HN 0.528 nan 8.150 nan 0.000 0.479 87 G N -2.353 106.423 108.800 -0.040 0.000 2.168 87 G HA2 -0.123 3.742 3.960 -0.158 0.000 0.197 87 G HA3 -0.123 3.742 3.960 -0.158 0.000 0.197 87 G C -0.044 174.836 174.900 -0.034 0.000 0.997 87 G CA -0.062 45.001 45.100 -0.062 0.000 0.658 87 G HN 0.804 nan 8.290 nan 0.000 0.513 88 V N 1.609 121.540 119.914 0.028 0.000 2.275 88 V HA 0.365 4.390 4.120 -0.158 0.000 0.272 88 V C 1.022 177.156 176.094 0.068 0.000 1.028 88 V CA -0.171 62.175 62.300 0.076 0.000 0.810 88 V CB 1.130 33.070 31.823 0.195 0.000 1.043 88 V HN 0.419 nan 8.190 nan 0.000 0.453 89 Q N 0.841 120.650 119.800 0.016 0.000 2.408 89 Q HA 0.045 4.290 4.340 -0.158 0.000 0.205 89 Q C 0.502 176.569 176.000 0.112 0.000 0.919 89 Q CA 0.056 55.919 55.803 0.101 0.000 0.932 89 Q CB 0.435 29.193 28.738 0.034 0.000 1.058 89 Q HN 0.746 nan 8.270 nan 0.000 0.517 90 D N 0.544 120.977 120.400 0.054 0.000 2.348 90 D HA 0.109 4.654 4.640 -0.158 0.000 0.259 90 D C 0.627 176.934 176.300 0.011 0.000 1.296 90 D CA -0.029 53.987 54.000 0.027 0.000 0.931 90 D CB 1.035 41.841 40.800 0.009 0.000 1.067 90 D HN 0.156 nan 8.370 nan 0.000 0.503 91 A N 3.990 126.818 122.820 0.013 0.000 2.019 91 A HA -0.210 4.015 4.320 -0.158 0.000 0.219 91 A C 1.906 179.464 177.584 -0.043 0.000 1.164 91 A CA 1.215 53.245 52.037 -0.012 0.000 0.644 91 A CB -0.193 18.799 19.000 -0.013 0.000 0.805 91 A HN 0.559 nan 8.150 nan 0.000 0.449 92 Q N -0.641 119.138 119.800 -0.035 0.000 2.230 92 Q HA 0.164 4.409 4.340 -0.158 0.000 0.202 92 Q C 2.186 178.148 176.000 -0.063 0.000 0.963 92 Q CA 1.360 57.136 55.803 -0.045 0.000 0.866 92 Q CB -0.426 28.294 28.738 -0.030 0.000 0.931 92 Q HN 0.658 nan 8.270 nan 0.000 0.452 93 A N -0.552 122.229 122.820 -0.064 0.000 1.930 93 A HA -0.047 4.178 4.320 -0.158 0.000 0.215 93 A C 2.057 179.541 177.584 -0.167 0.000 1.176 93 A CA 1.082 53.068 52.037 -0.085 0.000 0.632 93 A CB -0.210 18.758 19.000 -0.054 0.000 0.819 93 A HN 0.218 nan 8.150 nan 0.000 0.445 94 V N -0.388 119.410 119.914 -0.194 0.000 2.725 94 V HA -0.056 3.969 4.120 -0.158 0.000 0.247 94 V C 2.927 178.845 176.094 -0.294 0.000 1.058 94 V CA 1.156 63.249 62.300 -0.345 0.000 1.080 94 V CB -0.920 30.708 31.823 -0.325 0.000 0.713 94 V HN 0.566 nan 8.190 nan 0.000 0.465 95 A N 1.580 124.291 122.820 -0.181 0.000 1.884 95 A HA -0.190 4.036 4.320 -0.158 0.000 0.219 95 A C 0.698 178.183 177.584 -0.165 0.000 1.197 95 A CA 2.498 54.450 52.037 -0.142 0.000 0.637 95 A CB -1.989 16.953 19.000 -0.097 0.000 0.827 95 A HN 0.572 nan 8.150 nan 0.000 0.450 96 P HA -0.080 nan 4.420 nan 0.000 0.219 96 P C 1.499 178.599 177.300 -0.334 0.000 1.150 96 P CA 0.955 63.926 63.100 -0.214 0.000 0.814 96 P CB -0.185 31.395 31.700 -0.201 0.000 0.787 97 I N 0.153 120.454 120.570 -0.448 0.000 2.202 97 I HA -0.209 3.867 4.170 -0.158 0.000 0.242 97 I C 2.589 178.516 176.117 -0.317 0.000 1.091 97 I CA 1.474 62.478 61.300 -0.494 0.000 1.368 97 I CB -0.891 36.760 38.000 -0.581 0.000 1.058 97 I HN -0.102 nan 8.210 nan 0.000 0.410 98 A N 0.396 123.051 122.820 -0.274 0.000 1.902 98 A HA -0.203 4.022 4.320 -0.158 0.000 0.217 98 A C 2.241 179.802 177.584 -0.039 0.000 1.181 98 A CA 1.536 53.491 52.037 -0.138 0.000 0.623 98 A CB -0.453 18.495 19.000 -0.086 0.000 0.818 98 A HN 0.354 nan 8.150 nan 0.000 0.443 99 E N -0.029 120.139 120.200 -0.054 0.000 2.077 99 E HA -0.218 4.038 4.350 -0.158 0.000 0.193 99 E C 2.182 178.822 176.600 0.066 0.000 0.989 99 E CA 1.391 57.803 56.400 0.019 0.000 0.800 99 E CB -0.437 29.252 29.700 -0.018 0.000 0.746 99 E HN 0.769 nan 8.360 nan 0.000 0.452 100 Q N 0.174 119.969 119.800 -0.007 0.000 2.124 100 Q HA -0.075 4.171 4.340 -0.158 0.000 0.202 100 Q C 2.492 178.518 176.000 0.044 0.000 0.977 100 Q CA 0.772 56.592 55.803 0.028 0.000 0.850 100 Q CB -0.084 28.666 28.738 0.019 0.000 0.901 100 Q HN 0.266 nan 8.270 nan 0.000 0.429 101 L N -0.712 120.509 121.223 -0.003 0.000 2.083 101 L HA -0.213 4.033 4.340 -0.158 0.000 0.209 101 L C 2.329 179.240 176.870 0.068 0.000 1.083 101 L CA 1.183 56.020 54.840 -0.004 0.000 0.752 101 L CB -0.497 41.463 42.059 -0.166 0.000 0.899 101 L HN 0.257 nan 8.230 nan 0.000 0.433 102 Y N 0.996 121.293 120.300 -0.005 0.000 2.145 102 Y HA -0.309 4.145 4.550 -0.159 0.000 0.286 102 Y C 2.737 178.694 175.900 0.096 0.000 1.145 102 Y CA 1.985 60.094 58.100 0.015 0.000 1.148 102 Y CB -0.047 38.433 38.460 0.035 0.000 0.981 102 Y HN 0.023 nan 8.280 nan 0.000 0.507 103 K N -0.120 120.373 120.400 0.156 0.000 2.025 103 K HA -0.172 4.053 4.320 -0.158 0.000 0.207 103 K C 1.585 178.250 176.600 0.109 0.000 1.049 103 K CA 1.883 58.239 56.287 0.116 0.000 0.933 103 K CB -0.273 32.318 32.500 0.152 0.000 0.714 103 K HN 0.225 nan 8.250 nan 0.000 0.438 104 D N 0.372 120.842 120.400 0.117 0.000 2.221 104 D HA -0.172 4.374 4.640 -0.158 0.000 0.204 104 D C 1.523 177.929 176.300 0.176 0.000 0.982 104 D CA 0.706 54.782 54.000 0.127 0.000 0.857 104 D CB -0.270 40.573 40.800 0.072 0.000 0.934 104 D HN 0.191 nan 8.370 nan 0.000 0.475 105 F N 1.355 121.298 119.950 -0.012 0.000 2.236 105 F HA -0.207 4.223 4.527 -0.161 0.000 0.302 105 F C 2.208 178.159 175.800 0.251 0.000 1.073 105 F CA 1.047 59.065 58.000 0.029 0.000 1.336 105 F CB 0.009 38.943 39.000 -0.111 0.000 1.040 105 F HN -0.154 nan 8.300 nan 0.000 0.507 106 S N -2.057 113.771 115.700 0.214 0.000 2.501 106 S HA -0.064 4.311 4.470 -0.158 0.000 0.220 106 S C 0.637 175.335 174.600 0.164 0.000 0.997 106 S CA -0.201 58.088 58.200 0.149 0.000 0.919 106 S CB -0.492 62.752 63.200 0.074 0.000 0.778 106 S HN 0.318 nan 8.310 nan 0.000 0.523 107 H N 3.227 122.366 119.070 0.114 0.000 2.764 107 H HA 0.101 4.563 4.556 -0.157 0.000 0.341 107 H C -1.878 173.540 175.328 0.151 0.000 1.072 107 H CA -1.409 54.695 56.048 0.094 0.000 1.444 107 H CB 1.355 31.155 29.762 0.065 0.000 1.458 107 H HN 0.008 nan 8.280 nan 0.000 0.572 108 P HA -0.115 nan 4.420 nan 0.000 0.219 108 P C 1.345 178.818 177.300 0.288 0.000 1.146 108 P CA 0.877 64.082 63.100 0.174 0.000 0.808 108 P CB -0.071 31.630 31.700 0.001 0.000 0.779 109 C N -0.920 118.647 119.300 0.445 0.000 2.472 109 C HA 0.002 4.367 4.460 -0.158 0.000 0.278 109 C C 2.601 177.627 174.990 0.060 0.000 1.447 109 C CA 1.173 60.323 59.018 0.219 0.000 1.773 109 C CB -2.086 25.744 27.740 0.150 0.000 1.793 109 C HN 0.305 nan 8.230 nan 0.000 0.544 110 T N -0.718 113.846 114.554 0.016 0.000 3.035 110 T HA -0.047 4.208 4.350 -0.158 0.000 0.268 110 T C 0.154 174.496 174.700 -0.596 0.000 1.109 110 T CA 0.878 62.783 62.100 -0.325 0.000 1.119 110 T CB 0.006 68.578 68.868 -0.494 0.000 0.900 110 T HN 0.613 nan 8.240 nan 0.000 0.503 111 W N 0.704 121.963 121.300 -0.069 0.000 2.799 111 W HA 0.644 5.216 4.660 -0.147 0.000 0.349 111 W C -0.229 176.247 176.519 -0.072 0.000 1.100 111 W CA -1.096 56.197 57.345 -0.087 0.000 1.174 111 W CB 1.217 30.614 29.460 -0.105 0.000 1.427 111 W HN -0.253 nan 8.180 nan 0.000 0.547 112 Q N 1.246 121.160 119.800 0.191 0.000 2.333 112 Q HA 0.536 4.782 4.340 -0.158 0.000 0.268 112 Q C -1.344 174.724 176.000 0.113 0.000 1.007 112 Q CA -0.520 55.343 55.803 0.099 0.000 0.810 112 Q CB 1.633 30.390 28.738 0.033 0.000 1.264 112 Q HN 0.376 nan 8.270 nan 0.000 0.452 113 V N 5.628 125.583 119.914 0.069 0.000 2.508 113 V HA 0.138 4.164 4.120 -0.158 0.000 0.281 113 V C 0.423 176.534 176.094 0.028 0.000 1.041 113 V CA -0.313 62.006 62.300 0.033 0.000 1.016 113 V CB 0.332 32.156 31.823 0.002 0.000 0.984 113 V HN 0.794 nan 8.190 nan 0.000 0.478 114 L N 3.738 124.980 121.223 0.031 0.000 2.461 114 L HA 0.198 4.443 4.340 -0.158 0.000 0.272 114 L C 0.406 177.286 176.870 0.016 0.000 1.197 114 L CA -0.445 54.416 54.840 0.034 0.000 0.836 114 L CB 0.175 42.264 42.059 0.051 0.000 1.105 114 L HN 0.592 nan 8.230 nan 0.000 0.477 115 D N 1.980 122.391 120.400 0.018 0.000 2.493 115 D HA 0.176 4.722 4.640 -0.158 0.000 0.240 115 D C 1.128 177.430 176.300 0.005 0.000 1.142 115 D CA 1.363 55.368 54.000 0.008 0.000 0.872 115 D CB 0.911 41.718 40.800 0.012 0.000 1.173 115 D HN 0.803 nan 8.370 nan 0.000 0.467 116 G N 1.670 110.463 108.800 -0.011 0.000 2.212 116 G HA2 -0.367 3.498 3.960 -0.158 0.000 0.266 116 G HA3 -0.367 3.498 3.960 -0.158 0.000 0.266 116 G C 1.228 176.107 174.900 -0.036 0.000 0.978 116 G CA 0.977 46.065 45.100 -0.020 0.000 0.632 116 G HN 0.715 nan 8.290 nan 0.000 0.537 117 A N 0.147 122.944 122.820 -0.039 0.000 1.873 117 A HA 0.147 4.372 4.320 -0.158 0.000 0.215 117 A C 1.974 179.452 177.584 -0.175 0.000 1.186 117 A CA 2.299 54.290 52.037 -0.075 0.000 0.616 117 A CB -0.427 18.537 19.000 -0.059 0.000 0.823 117 A HN 0.652 nan 8.150 nan 0.000 0.442 118 E N -0.350 119.751 120.200 -0.166 0.000 2.110 118 E HA -0.207 4.049 4.350 -0.158 0.000 0.193 118 E C 1.273 177.718 176.600 -0.259 0.000 0.988 118 E CA 1.187 57.437 56.400 -0.251 0.000 0.804 118 E CB -0.070 29.547 29.700 -0.137 0.000 0.745 118 E HN 0.514 nan 8.360 nan 0.000 0.458 119 D N -0.379 119.930 120.400 -0.152 0.000 2.144 119 D HA -0.132 4.414 4.640 -0.158 0.000 0.199 119 D C 1.852 178.072 176.300 -0.133 0.000 0.984 119 D CA 1.387 55.313 54.000 -0.122 0.000 0.834 119 D CB -0.385 40.371 40.800 -0.074 0.000 0.955 119 D HN 0.175 nan 8.370 nan 0.000 0.465 120 T N 1.096 115.576 114.554 -0.123 0.000 2.737 120 T HA -0.055 4.200 4.350 -0.158 0.000 0.265 120 T C 2.256 176.873 174.700 -0.138 0.000 1.038 120 T CA 0.527 62.581 62.100 -0.077 0.000 1.144 120 T CB -0.253 68.623 68.868 0.013 0.000 0.866 120 T HN 0.122 nan 8.240 nan 0.000 0.434 121 L N 0.436 121.459 121.223 -0.333 0.000 2.042 121 L HA -0.116 4.129 4.340 -0.158 0.000 0.210 121 L C 2.932 179.557 176.870 -0.409 0.000 1.076 121 L CA 1.453 55.984 54.840 -0.516 0.000 0.749 121 L CB -0.547 40.940 42.059 -0.954 0.000 0.893 121 L HN 0.155 nan 8.230 nan 0.000 0.432 122 R N -0.117 120.154 120.500 -0.381 0.000 2.081 122 R HA -0.203 4.043 4.340 -0.158 0.000 0.235 122 R C 2.234 178.464 176.300 -0.118 0.000 1.131 122 R CA 1.570 57.545 56.100 -0.208 0.000 0.960 122 R CB -0.283 29.932 30.300 -0.142 0.000 0.856 122 R HN 0.424 nan 8.270 nan 0.000 0.436 123 E N 0.198 120.335 120.200 -0.104 0.000 2.106 123 E HA -0.177 4.078 4.350 -0.158 0.000 0.192 123 E C 1.899 178.475 176.600 -0.041 0.000 0.984 123 E CA 1.127 57.491 56.400 -0.060 0.000 0.806 123 E CB 0.061 29.730 29.700 -0.052 0.000 0.750 123 E HN 0.313 nan 8.360 nan 0.000 0.458 124 C N 0.435 119.714 119.300 -0.035 0.000 2.429 124 C HA -0.071 4.294 4.460 -0.158 0.000 0.277 124 C C 2.599 177.585 174.990 -0.007 0.000 1.262 124 C CA 0.765 59.787 59.018 0.006 0.000 1.733 124 C CB -0.963 26.824 27.740 0.078 0.000 2.010 124 C HN 0.448 nan 8.230 nan 0.000 0.483 125 R N 0.741 121.218 120.500 -0.039 0.000 2.092 125 R HA -0.115 4.130 4.340 -0.158 0.000 0.231 125 R C 2.258 178.547 176.300 -0.019 0.000 1.119 125 R CA 1.985 58.067 56.100 -0.029 0.000 0.970 125 R CB -0.822 29.451 30.300 -0.045 0.000 0.864 125 R HN 0.758 nan 8.270 nan 0.000 0.440 126 T N -1.158 113.380 114.554 -0.026 0.000 2.962 126 T HA -0.064 4.191 4.350 -0.158 0.000 0.270 126 T C 1.752 176.444 174.700 -0.014 0.000 1.088 126 T CA 0.691 62.779 62.100 -0.020 0.000 1.127 126 T CB -0.100 68.753 68.868 -0.025 0.000 0.883 126 T HN 0.191 nan 8.240 nan 0.000 0.493 127 R N 0.886 121.379 120.500 -0.012 0.000 2.307 127 R HA 0.234 4.479 4.340 -0.158 0.000 0.199 127 R C 1.936 178.237 176.300 0.001 0.000 1.000 127 R CA 0.545 56.641 56.100 -0.006 0.000 1.023 127 R CB -0.258 30.038 30.300 -0.007 0.000 0.908 127 R HN 0.641 nan 8.270 nan 0.000 0.473 128 G N 0.748 109.551 108.800 0.004 0.000 2.176 128 G HA2 -0.242 3.623 3.960 -0.158 0.000 0.232 128 G HA3 -0.242 3.623 3.960 -0.158 0.000 0.232 128 G C 0.084 174.998 174.900 0.024 0.000 0.986 128 G CA -0.437 44.670 45.100 0.012 0.000 0.643 128 G HN 0.137 nan 8.290 nan 0.000 0.522 129 L N 1.361 122.600 121.223 0.028 0.000 2.426 129 L HA 0.446 4.691 4.340 -0.158 0.000 0.271 129 L C 0.984 177.889 176.870 0.058 0.000 1.169 129 L CA -0.734 54.135 54.840 0.049 0.000 0.836 129 L CB 0.414 42.510 42.059 0.062 0.000 1.112 129 L HN 0.034 nan 8.230 nan 0.000 0.465 130 R N 3.987 124.534 120.500 0.079 0.000 2.441 130 R HA 0.561 4.806 4.340 -0.158 0.000 0.284 130 R C -0.611 175.762 176.300 0.122 0.000 1.070 130 R CA -0.404 55.750 56.100 0.090 0.000 1.047 130 R CB 0.449 30.817 30.300 0.113 0.000 1.016 130 R HN 0.487 nan 8.270 nan 0.000 0.477 131 L N 0.975 122.266 121.223 0.113 0.000 2.342 131 L HA 0.871 5.116 4.340 -0.158 0.000 0.271 131 L C 0.026 177.015 176.870 0.199 0.000 1.008 131 L CA -1.025 53.950 54.840 0.226 0.000 0.818 131 L CB 1.982 44.121 42.059 0.135 0.000 1.296 131 L HN 0.639 nan 8.230 nan 0.000 0.427 132 A N 1.693 124.652 122.820 0.232 0.000 2.609 132 A HA 0.821 5.046 4.320 -0.158 0.000 0.291 132 A C -1.424 176.108 177.584 -0.087 0.000 1.096 132 A CA -0.517 51.397 52.037 -0.205 0.000 0.684 132 A CB 1.909 20.232 19.000 -1.127 0.000 1.282 132 A HN 0.322 nan 8.150 nan 0.000 0.412 133 V N 1.089 120.793 119.914 -0.351 0.000 2.483 133 V HA 0.541 4.566 4.120 -0.158 0.000 0.295 133 V C -0.576 175.520 176.094 0.003 0.000 1.035 133 V CA -0.190 61.969 62.300 -0.234 0.000 0.896 133 V CB 1.322 32.830 31.823 -0.526 0.000 0.986 133 V HN 0.616 nan 8.190 nan 0.000 0.447 134 I N 3.808 124.468 120.570 0.150 0.000 2.468 134 I HA 0.508 4.583 4.170 -0.158 0.000 0.284 134 I C -0.339 175.889 176.117 0.184 0.000 1.038 134 I CA 0.015 61.416 61.300 0.168 0.000 1.083 134 I CB 1.789 39.892 38.000 0.172 0.000 1.223 134 I HN 0.608 nan 8.210 nan 0.000 0.443 135 S N 3.823 119.601 115.700 0.130 0.000 2.549 135 S HA 0.419 4.795 4.470 -0.158 0.000 0.280 135 S C -0.010 174.731 174.600 0.234 0.000 1.109 135 S CA -0.652 57.664 58.200 0.193 0.000 0.905 135 S CB 1.474 64.763 63.200 0.148 0.000 1.081 135 S HN 0.553 nan 8.310 nan 0.000 0.477 136 N N 2.007 120.881 118.700 0.289 0.000 2.416 136 N HA 0.244 4.890 4.740 -0.158 0.000 0.215 136 N C -0.664 175.104 175.510 0.430 0.000 1.208 136 N CA 0.057 53.282 53.050 0.291 0.000 0.834 136 N CB -0.491 38.127 38.487 0.219 0.000 1.072 136 N HN 0.500 nan 8.380 nan 0.000 0.472 137 F N 0.782 120.894 119.950 0.270 0.000 2.375 137 F HA 0.107 4.541 4.527 -0.154 0.000 0.313 137 F C 1.187 177.087 175.800 0.165 0.000 1.176 137 F CA -0.848 57.328 58.000 0.292 0.000 1.142 137 F CB 0.748 39.850 39.000 0.169 0.000 1.275 137 F HN 0.116 nan 8.300 nan 0.000 0.544 138 D N 0.126 120.571 120.400 0.075 0.000 2.478 138 D HA 0.172 4.717 4.640 -0.158 0.000 0.269 138 D C 0.883 177.271 176.300 0.145 0.000 1.232 138 D CA -0.553 53.296 54.000 -0.251 0.000 1.059 138 D CB 0.277 40.711 40.800 -0.610 0.000 1.104 138 D HN 0.562 nan 8.370 nan 0.000 0.566 139 R N -0.433 120.097 120.500 0.049 0.000 2.293 139 R HA -0.088 4.157 4.340 -0.158 0.000 0.219 139 R C 1.456 177.824 176.300 0.113 0.000 1.091 139 R CA 0.763 56.914 56.100 0.086 0.000 1.004 139 R CB -0.409 29.930 30.300 0.065 0.000 0.865 139 R HN 0.324 nan 8.270 nan 0.000 0.469 140 R N 0.401 121.011 120.500 0.184 0.000 2.280 140 R HA -0.024 4.221 4.340 -0.158 0.000 0.207 140 R C 1.924 178.262 176.300 0.064 0.000 1.043 140 R CA 0.454 56.648 56.100 0.157 0.000 1.006 140 R CB -0.228 30.203 30.300 0.219 0.000 0.885 140 R HN 0.171 nan 8.270 nan 0.000 0.467 141 L N 1.565 122.780 121.223 -0.012 0.000 2.046 141 L HA -0.203 4.042 4.340 -0.158 0.000 0.208 141 L C 2.227 178.900 176.870 -0.327 0.000 1.077 141 L CA 2.012 56.573 54.840 -0.465 0.000 0.747 141 L CB -0.532 41.102 42.059 -0.707 0.000 0.896 141 L HN 0.077 nan 8.230 nan 0.000 0.432 142 E N -0.460 119.635 120.200 -0.175 0.000 2.065 142 E HA -0.212 4.044 4.350 -0.158 0.000 0.201 142 E C 2.092 178.619 176.600 -0.123 0.000 1.016 142 E CA 2.012 58.336 56.400 -0.126 0.000 0.818 142 E CB -1.018 28.650 29.700 -0.052 0.000 0.749 142 E HN 0.484 nan 8.360 nan 0.000 0.453 143 G N 0.109 108.854 108.800 -0.092 0.000 2.422 143 G HA2 -0.173 3.693 3.960 -0.158 0.000 0.218 143 G HA3 -0.173 3.693 3.960 -0.158 0.000 0.218 143 G C 1.701 176.526 174.900 -0.126 0.000 1.140 143 G CA 0.846 45.899 45.100 -0.079 0.000 0.775 143 G HN 0.330 nan 8.290 nan 0.000 0.545 144 I N 0.380 120.833 120.570 -0.194 0.000 2.142 144 I HA -0.162 3.913 4.170 -0.158 0.000 0.240 144 I C 2.711 178.632 176.117 -0.326 0.000 1.078 144 I CA 0.836 61.948 61.300 -0.315 0.000 1.343 144 I CB -0.193 37.466 38.000 -0.569 0.000 1.046 144 I HN 0.122 nan 8.210 nan 0.000 0.405 145 L N 0.216 121.247 121.223 -0.319 0.000 2.042 145 L HA -0.171 4.075 4.340 -0.158 0.000 0.210 145 L C 2.663 179.449 176.870 -0.140 0.000 1.076 145 L CA 1.644 56.347 54.840 -0.228 0.000 0.749 145 L CB -1.253 40.689 42.059 -0.195 0.000 0.893 145 L HN 0.353 nan 8.230 nan 0.000 0.432 146 G N -0.322 108.405 108.800 -0.122 0.000 2.418 146 G HA2 -0.188 3.677 3.960 -0.158 0.000 0.217 146 G HA3 -0.188 3.677 3.960 -0.158 0.000 0.217 146 G C 1.596 176.438 174.900 -0.097 0.000 1.158 146 G CA 0.693 45.737 45.100 -0.092 0.000 0.771 146 G HN 0.486 nan 8.290 nan 0.000 0.545 147 G N 0.552 109.286 108.800 -0.110 0.000 2.448 147 G HA2 -0.081 3.784 3.960 -0.158 0.000 0.219 147 G HA3 -0.081 3.784 3.960 -0.158 0.000 0.219 147 G C 1.581 176.420 174.900 -0.101 0.000 1.127 147 G CA 0.477 45.508 45.100 -0.114 0.000 0.766 147 G HN 0.439 nan 8.290 nan 0.000 0.552 148 L N 0.087 121.247 121.223 -0.104 0.000 2.592 148 L HA 0.290 4.536 4.340 -0.158 0.000 0.227 148 L C 1.935 178.766 176.870 -0.065 0.000 1.127 148 L CA 0.351 55.144 54.840 -0.078 0.000 0.884 148 L CB 0.159 42.157 42.059 -0.101 0.000 1.065 148 L HN 0.316 nan 8.230 nan 0.000 0.457 149 G N 0.354 109.107 108.800 -0.077 0.000 2.160 149 G HA2 -0.286 3.579 3.960 -0.158 0.000 0.251 149 G HA3 -0.286 3.579 3.960 -0.158 0.000 0.251 149 G C 0.655 175.499 174.900 -0.095 0.000 1.008 149 G CA 0.420 45.469 45.100 -0.085 0.000 0.724 149 G HN 0.361 nan 8.290 nan 0.000 0.514 150 L N -1.317 119.871 121.223 -0.058 0.000 2.556 150 L HA 0.250 4.495 4.340 -0.158 0.000 0.226 150 L C 2.613 179.508 176.870 0.042 0.000 1.089 150 L CA 0.530 55.388 54.840 0.031 0.000 0.864 150 L CB -0.080 42.024 42.059 0.075 0.000 1.067 150 L HN 0.203 nan 8.230 nan 0.000 0.477 151 R N 1.862 122.359 120.500 -0.004 0.000 2.120 151 R HA -0.210 4.036 4.340 -0.158 0.000 0.234 151 R C 2.015 178.302 176.300 -0.022 0.000 1.123 151 R CA 1.842 57.979 56.100 0.062 0.000 0.975 151 R CB -0.287 30.005 30.300 -0.014 0.000 0.866 151 R HN 0.596 nan 8.270 nan 0.000 0.446 152 E N -1.279 118.789 120.200 -0.221 0.000 2.267 152 E HA -0.235 4.021 4.350 -0.158 0.000 0.197 152 E C 1.018 177.383 176.600 -0.391 0.000 0.998 152 E CA 1.381 57.596 56.400 -0.307 0.000 0.830 152 E CB -0.391 29.074 29.700 -0.393 0.000 0.751 152 E HN 0.530 nan 8.360 nan 0.000 0.491 153 H N -0.514 118.336 119.070 -0.366 0.000 2.529 153 H HA 0.130 4.589 4.556 -0.162 0.000 0.277 153 H C -0.119 174.808 175.328 -0.668 0.000 0.999 153 H CA 0.477 56.150 56.048 -0.626 0.000 1.256 153 H CB -0.004 29.157 29.762 -1.002 0.000 1.402 153 H HN 0.139 nan 8.280 nan 0.000 0.566 154 F N 0.652 120.567 119.950 -0.059 0.000 2.450 154 F HA 0.188 4.616 4.527 -0.165 0.000 0.332 154 F C 1.190 176.945 175.800 -0.076 0.000 1.093 154 F CA -1.068 56.873 58.000 -0.099 0.000 1.003 154 F CB 1.446 40.361 39.000 -0.141 0.000 1.151 154 F HN -0.204 nan 8.300 nan 0.000 0.474 155 D N 1.592 122.047 120.400 0.092 0.000 2.194 155 D HA -0.004 4.542 4.640 -0.158 0.000 0.204 155 D C -0.137 176.312 176.300 0.249 0.000 0.964 155 D CA 1.616 55.697 54.000 0.134 0.000 0.846 155 D CB 0.079 40.985 40.800 0.177 0.000 0.962 155 D HN 0.325 nan 8.370 nan 0.000 0.490 156 F N -2.653 117.383 119.950 0.144 0.000 2.713 156 F HA 0.556 5.104 4.527 0.036 0.000 0.311 156 F C -1.500 174.324 175.800 0.040 0.000 1.141 156 F CA -1.454 56.595 58.000 0.082 0.000 0.939 156 F CB 1.215 40.255 39.000 0.066 0.000 1.325 156 F HN -0.405 nan 8.300 nan 0.000 0.453 157 V N 2.782 122.824 119.914 0.213 0.000 2.380 157 V HA 0.429 4.455 4.120 -0.158 0.000 0.286 157 V C -1.141 175.051 176.094 0.165 0.000 1.015 157 V CA -0.435 61.891 62.300 0.043 0.000 0.834 157 V CB 1.237 33.013 31.823 -0.080 0.000 1.009 157 V HN 0.739 nan 8.190 nan 0.000 0.428 158 L N 6.557 127.913 121.223 0.222 0.000 2.264 158 L HA 0.636 4.881 4.340 -0.158 0.000 0.287 158 L C 0.709 177.643 176.870 0.106 0.000 1.039 158 L CA 0.448 55.403 54.840 0.192 0.000 0.829 158 L CB 1.368 43.586 42.059 0.265 0.000 1.211 158 L HN 0.832 nan 8.230 nan 0.000 0.427 159 T N 0.042 114.651 114.554 0.090 0.000 2.902 159 T HA 0.309 4.564 4.350 -0.158 0.000 0.280 159 T C 1.332 176.096 174.700 0.106 0.000 0.992 159 T CA -0.079 62.091 62.100 0.116 0.000 1.015 159 T CB 1.221 70.169 68.868 0.134 0.000 1.044 159 T HN 0.635 nan 8.240 nan 0.000 0.520 160 S N 0.086 115.872 115.700 0.143 0.000 2.399 160 S HA -0.213 4.163 4.470 -0.158 0.000 0.231 160 S C 1.801 176.460 174.600 0.099 0.000 1.022 160 S CA 1.256 59.525 58.200 0.115 0.000 0.983 160 S CB -0.799 62.485 63.200 0.139 0.000 0.803 160 S HN 0.907 nan 8.310 nan 0.000 0.480 161 E N 2.095 122.378 120.200 0.139 0.000 2.058 161 E HA -0.155 4.101 4.350 -0.158 0.000 0.194 161 E C 2.131 178.748 176.600 0.027 0.000 0.997 161 E CA 1.238 57.684 56.400 0.075 0.000 0.801 161 E CB -0.632 29.083 29.700 0.026 0.000 0.746 161 E HN 0.645 nan 8.360 nan 0.000 0.450 162 A N 0.850 123.693 122.820 0.039 0.000 1.930 162 A HA 0.020 4.245 4.320 -0.158 0.000 0.217 162 A C 2.364 179.956 177.584 0.013 0.000 1.175 162 A CA 1.622 53.673 52.037 0.024 0.000 0.627 162 A CB -0.669 18.353 19.000 0.036 0.000 0.815 162 A HN 0.434 nan 8.150 nan 0.000 0.443 163 A N -1.953 120.882 122.820 0.024 0.000 1.968 163 A HA 0.348 4.573 4.320 -0.158 0.000 0.217 163 A C 2.125 179.722 177.584 0.022 0.000 1.169 163 A CA 1.583 53.642 52.037 0.036 0.000 0.638 163 A CB -0.882 18.149 19.000 0.052 0.000 0.812 163 A HN 1.872 nan 8.150 nan 0.000 0.446 164 G N -3.892 104.865 108.800 -0.072 0.000 2.176 164 G HA2 -0.269 3.596 3.960 -0.158 0.000 0.253 164 G HA3 -0.269 3.596 3.960 -0.158 0.000 0.253 164 G C -0.191 174.320 174.900 -0.647 0.000 0.979 164 G CA 0.379 45.295 45.100 -0.307 0.000 0.641 164 G HN 0.613 nan 8.290 nan 0.000 0.530 165 W N 0.628 121.909 121.300 -0.031 0.000 3.256 165 W HA 0.595 5.154 4.660 -0.169 0.000 0.324 165 W C -2.282 174.197 176.519 -0.066 0.000 1.196 165 W CA -1.968 55.347 57.345 -0.049 0.000 1.206 165 W CB 1.846 31.271 29.460 -0.059 0.000 1.385 165 W HN 0.012 nan 8.180 nan 0.000 0.522 166 P HA 0.290 nan 4.420 nan 0.000 0.282 166 P C -0.808 176.504 177.300 0.020 0.000 1.259 166 P CA -0.550 62.594 63.100 0.074 0.000 0.826 166 P CB 1.329 33.064 31.700 0.059 0.000 1.064 167 K N 1.968 122.334 120.400 -0.056 0.000 2.485 167 K HA 0.060 4.285 4.320 -0.158 0.000 0.277 167 K C -1.463 175.180 176.600 0.072 0.000 0.990 167 K CA -0.813 55.445 56.287 -0.049 0.000 0.994 167 K CB -0.052 32.457 32.500 0.015 0.000 0.906 167 K HN 0.407 nan 8.250 nan 0.000 0.488 168 P HA -0.016 nan 4.420 nan 0.000 0.261 168 P C -0.579 176.825 177.300 0.173 0.000 1.352 168 P CA 0.046 63.263 63.100 0.194 0.000 0.891 168 P CB 0.194 31.963 31.700 0.115 0.000 1.383 169 D N 2.288 122.722 120.400 0.056 0.000 2.493 169 D HA -0.025 4.521 4.640 -0.158 0.000 0.240 169 D C -1.163 175.143 176.300 0.011 0.000 1.142 169 D CA -1.175 52.816 54.000 -0.015 0.000 0.872 169 D CB 1.438 42.209 40.800 -0.049 0.000 1.173 169 D HN 0.009 nan 8.370 nan 0.000 0.467 170 P HA -0.131 nan 4.420 nan 0.000 0.219 170 P C 1.145 178.456 177.300 0.020 0.000 1.146 170 P CA 1.063 64.214 63.100 0.086 0.000 0.808 170 P CB 0.178 31.867 31.700 -0.019 0.000 0.779 171 R N -0.825 119.603 120.500 -0.119 0.000 2.120 171 R HA -0.055 4.191 4.340 -0.158 0.000 0.234 171 R C 2.412 178.682 176.300 -0.049 0.000 1.123 171 R CA 0.886 56.919 56.100 -0.111 0.000 0.975 171 R CB -0.904 29.248 30.300 -0.246 0.000 0.866 171 R HN 0.243 nan 8.270 nan 0.000 0.446 172 I N 0.109 120.607 120.570 -0.120 0.000 2.252 172 I HA -0.244 3.832 4.170 -0.158 0.000 0.245 172 I C 1.238 177.207 176.117 -0.246 0.000 1.102 172 I CA 1.317 62.494 61.300 -0.206 0.000 1.385 172 I CB 0.062 37.866 38.000 -0.327 0.000 1.064 172 I HN 0.021 nan 8.210 nan 0.000 0.414 173 F N 1.160 121.101 119.950 -0.016 0.000 2.134 173 F HA -0.216 4.218 4.527 -0.154 0.000 0.299 173 F C 2.639 178.433 175.800 -0.011 0.000 1.097 173 F CA 1.395 59.379 58.000 -0.027 0.000 1.264 173 F CB -1.059 37.893 39.000 -0.080 0.000 1.001 173 F HN 0.095 nan 8.300 nan 0.000 0.479 174 Q N -0.183 119.697 119.800 0.132 0.000 2.096 174 Q HA -0.251 3.994 4.340 -0.158 0.000 0.204 174 Q C 2.124 178.135 176.000 0.018 0.000 0.982 174 Q CA 1.799 57.635 55.803 0.056 0.000 0.850 174 Q CB -0.284 28.463 28.738 0.016 0.000 0.901 174 Q HN 0.316 nan 8.270 nan 0.000 0.422 175 E N 0.756 120.957 120.200 0.001 0.000 2.077 175 E HA -0.162 4.093 4.350 -0.158 0.000 0.193 175 E C 1.769 178.330 176.600 -0.064 0.000 0.989 175 E CA 1.412 57.789 56.400 -0.039 0.000 0.800 175 E CB -0.276 29.406 29.700 -0.029 0.000 0.746 175 E HN 0.330 nan 8.360 nan 0.000 0.452 176 A N 0.557 123.397 122.820 0.033 0.000 1.908 176 A HA -0.145 4.081 4.320 -0.158 0.000 0.218 176 A C 2.337 180.012 177.584 0.152 0.000 1.181 176 A CA 1.580 53.715 52.037 0.164 0.000 0.627 176 A CB -0.800 18.418 19.000 0.363 0.000 0.818 176 A HN 0.354 nan 8.150 nan 0.000 0.445 177 L N -1.245 120.048 121.223 0.117 0.000 2.093 177 L HA -0.155 4.090 4.340 -0.158 0.000 0.208 177 L C 2.785 179.645 176.870 -0.017 0.000 1.085 177 L CA 1.584 56.476 54.840 0.087 0.000 0.755 177 L CB -0.472 41.633 42.059 0.077 0.000 0.904 177 L HN 0.452 nan 8.230 nan 0.000 0.435 178 R N 0.730 121.178 120.500 -0.086 0.000 2.073 178 R HA -0.159 4.087 4.340 -0.158 0.000 0.234 178 R C 2.338 178.402 176.300 -0.394 0.000 1.134 178 R CA 1.407 57.388 56.100 -0.199 0.000 0.952 178 R CB -0.242 29.965 30.300 -0.155 0.000 0.850 178 R HN 0.302 nan 8.270 nan 0.000 0.433 179 L N 0.122 121.120 121.223 -0.375 0.000 2.131 179 L HA -0.120 4.126 4.340 -0.158 0.000 0.210 179 L C 2.462 179.177 176.870 -0.258 0.000 1.092 179 L CA 1.287 55.824 54.840 -0.504 0.000 0.759 179 L CB -0.351 41.096 42.059 -1.021 0.000 0.903 179 L HN 0.306 nan 8.230 nan 0.000 0.435 180 A N -2.505 120.306 122.820 -0.015 0.000 2.169 180 A HA 0.029 4.254 4.320 -0.158 0.000 0.212 180 A C 0.515 178.260 177.584 0.269 0.000 1.153 180 A CA -0.087 52.116 52.037 0.276 0.000 0.756 180 A CB -0.343 18.873 19.000 0.360 0.000 0.813 180 A HN 0.530 nan 8.150 nan 0.000 0.471 184 P HA -0.132 nan 4.420 nan 0.000 0.216 184 P C 1.440 178.752 177.300 0.020 0.000 1.150 184 P CA 1.435 64.539 63.100 0.006 0.000 0.837 184 P CB 0.063 31.735 31.700 -0.046 0.000 0.786 185 V N -2.172 117.756 119.914 0.024 0.000 2.913 185 V HA -0.091 3.934 4.120 -0.158 0.000 0.260 185 V C 1.850 178.062 176.094 0.196 0.000 1.098 185 V CA 1.682 64.023 62.300 0.069 0.000 1.121 185 V CB -1.635 30.216 31.823 0.047 0.000 0.714 185 V HN 0.123 nan 8.190 nan 0.000 0.487 186 V N -2.325 117.669 119.914 0.133 0.000 3.542 186 V HA 0.780 4.805 4.120 -0.158 0.000 0.296 186 V C 0.785 176.951 176.094 0.119 0.000 1.364 186 V CA 0.078 62.447 62.300 0.115 0.000 1.118 186 V CB -0.781 31.092 31.823 0.083 0.000 0.972 186 V HN 0.646 nan 8.190 nan 0.000 0.430 187 A N 0.465 123.378 122.820 0.155 0.000 2.342 187 A HA 0.962 5.187 4.320 -0.158 0.000 0.323 187 A C -0.140 177.545 177.584 0.168 0.000 1.125 187 A CA 0.021 52.142 52.037 0.141 0.000 0.785 187 A CB 1.536 20.613 19.000 0.128 0.000 1.221 187 A HN 1.278 nan 8.150 nan 0.000 0.463 188 A N 1.472 124.370 122.820 0.131 0.000 2.371 188 A HA 0.683 4.909 4.320 -0.158 0.000 0.311 188 A C -0.877 176.765 177.584 0.097 0.000 1.068 188 A CA -0.451 51.672 52.037 0.142 0.000 0.744 188 A CB 0.772 19.901 19.000 0.215 0.000 1.239 188 A HN 1.144 nan 8.150 nan 0.000 0.435 189 H N 0.742 119.793 119.070 -0.032 0.000 2.472 189 H HA 0.712 5.169 4.556 -0.164 0.000 0.338 189 H C -1.224 174.063 175.328 -0.068 0.000 1.133 189 H CA -0.375 55.636 56.048 -0.061 0.000 1.216 189 H CB 1.592 31.333 29.762 -0.035 0.000 1.497 189 H HN 0.401 nan 8.280 nan 0.000 0.500 190 V N 4.563 123.997 119.914 -0.800 0.000 2.531 190 V HA 0.766 4.791 4.120 -0.158 0.000 0.301 190 V C 0.373 176.175 176.094 -0.486 0.000 1.034 190 V CA 0.095 62.071 62.300 -0.541 0.000 0.865 190 V CB 1.186 32.531 31.823 -0.796 0.000 0.995 190 V HN 1.059 nan 8.190 nan 0.000 0.424 191 G N 2.823 111.558 108.800 -0.110 0.000 2.554 191 G HA2 0.505 4.371 3.960 -0.158 0.000 0.306 191 G HA3 0.505 4.371 3.960 -0.158 0.000 0.306 191 G C -0.682 174.309 174.900 0.151 0.000 1.320 191 G CA 0.208 45.349 45.100 0.069 0.000 0.800 191 G HN 0.580 nan 8.290 nan 0.000 0.481 192 D N -1.242 119.267 120.400 0.182 0.000 2.433 192 D HA 0.050 4.595 4.640 -0.158 0.000 0.211 192 D C 0.026 176.441 176.300 0.191 0.000 1.114 192 D CA -0.226 53.877 54.000 0.172 0.000 0.837 192 D CB 0.259 41.152 40.800 0.155 0.000 0.984 192 D HN 0.234 nan 8.370 nan 0.000 0.505 193 N N 0.440 119.274 118.700 0.223 0.000 2.417 193 N HA -0.001 4.644 4.740 -0.158 0.000 0.274 193 N C 0.068 175.742 175.510 0.274 0.000 0.987 193 N CA -0.424 52.764 53.050 0.231 0.000 0.912 193 N CB 1.171 39.788 38.487 0.215 0.000 1.177 193 N HN -0.114 nan 8.380 nan 0.000 0.490 194 Y N 4.711 125.095 120.300 0.140 0.000 2.097 194 Y HA -0.240 4.216 4.550 -0.156 0.000 0.282 194 Y C 1.897 177.909 175.900 0.186 0.000 1.152 194 Y CA 1.797 59.987 58.100 0.151 0.000 1.136 194 Y CB -0.234 38.276 38.460 0.083 0.000 0.975 194 Y HN 0.644 nan 8.280 nan 0.000 0.498 195 L N -0.282 120.935 121.223 -0.011 0.000 2.005 195 L HA -0.159 4.086 4.340 -0.158 0.000 0.207 195 L C 2.332 179.194 176.870 -0.014 0.000 1.072 195 L CA 2.180 56.945 54.840 -0.126 0.000 0.744 195 L CB -1.305 40.760 42.059 0.011 0.000 0.895 195 L HN 0.421 nan 8.230 nan 0.000 0.433 196 C N -0.202 119.159 119.300 0.102 0.000 2.475 196 C HA -0.007 4.358 4.460 -0.158 0.000 0.279 196 C C 2.111 177.235 174.990 0.223 0.000 1.322 196 C CA 0.708 59.828 59.018 0.170 0.000 1.734 196 C CB -0.808 27.047 27.740 0.192 0.000 2.005 196 C HN 0.606 nan 8.230 nan 0.000 0.495 197 D N -2.032 118.508 120.400 0.234 0.000 2.423 197 D HA 0.050 4.595 4.640 -0.158 0.000 0.212 197 D C 1.385 177.824 176.300 0.232 0.000 1.060 197 D CA 0.516 54.721 54.000 0.340 0.000 0.872 197 D CB 0.019 41.059 40.800 0.401 0.000 1.012 197 D HN 0.545 nan 8.370 nan 0.000 0.503 198 Y N 1.683 122.000 120.300 0.027 0.000 2.265 198 Y HA 0.060 4.516 4.550 -0.156 0.000 0.290 198 Y C 2.385 178.174 175.900 -0.185 0.000 1.137 198 Y CA 1.192 59.265 58.100 -0.046 0.000 1.147 198 Y CB 0.140 38.642 38.460 0.071 0.000 1.104 198 Y HN -0.260 nan 8.280 nan 0.000 0.514 199 Q N -0.197 119.453 119.800 -0.249 0.000 2.046 199 Q HA -0.060 4.185 4.340 -0.158 0.000 0.200 199 Q C 2.378 178.175 176.000 -0.338 0.000 0.975 199 Q CA 1.219 56.824 55.803 -0.330 0.000 0.836 199 Q CB -0.531 28.008 28.738 -0.332 0.000 0.896 199 Q HN 0.664 nan 8.270 nan 0.000 0.428 200 G N 1.961 110.604 108.800 -0.261 0.000 2.491 200 G HA2 -0.241 3.624 3.960 -0.158 0.000 0.218 200 G HA3 -0.241 3.624 3.960 -0.158 0.000 0.218 200 G C -1.028 173.401 174.900 -0.785 0.000 1.180 200 G CA 0.834 45.781 45.100 -0.254 0.000 0.774 200 G HN 0.322 nan 8.290 nan 0.000 0.562 201 P HA 0.002 nan 4.420 nan 0.000 0.217 201 P C 1.862 178.754 177.300 -0.680 0.000 1.150 201 P CA 0.923 63.284 63.100 -1.232 0.000 0.832 201 P CB -0.036 31.138 31.700 -0.876 0.000 0.787 202 R N -0.389 119.759 120.500 -0.587 0.000 2.148 202 R HA 0.031 4.277 4.340 -0.158 0.000 0.227 202 R C 2.161 178.255 176.300 -0.344 0.000 1.103 202 R CA 1.172 56.987 56.100 -0.474 0.000 0.983 202 R CB -0.800 29.173 30.300 -0.546 0.000 0.874 202 R HN 0.133 nan 8.270 nan 0.000 0.451 203 A N 0.809 123.439 122.820 -0.317 0.000 2.121 203 A HA -0.070 4.156 4.320 -0.158 0.000 0.218 203 A C 1.945 179.421 177.584 -0.179 0.000 1.154 203 A CA 1.286 53.197 52.037 -0.210 0.000 0.679 203 A CB -0.086 18.815 19.000 -0.164 0.000 0.795 203 A HN 0.248 nan 8.150 nan 0.000 0.458 204 V N -4.284 115.500 119.914 -0.217 0.000 3.483 204 V HA 0.580 4.605 4.120 -0.158 0.000 0.301 204 V C 0.813 176.813 176.094 -0.157 0.000 1.389 204 V CA 0.229 62.440 62.300 -0.148 0.000 1.101 204 V CB -1.151 30.620 31.823 -0.087 0.000 0.971 204 V HN 1.598 nan 8.190 nan 0.000 0.434 208 S N 0.812 116.190 115.700 -0.537 0.000 2.550 208 S HA 0.774 5.149 4.470 -0.158 0.000 0.270 208 S C -1.669 172.541 174.600 -0.651 0.000 1.145 208 S CA -0.871 57.081 58.200 -0.412 0.000 0.852 208 S CB 2.032 65.009 63.200 -0.373 0.000 1.119 208 S HN 0.327 nan 8.310 nan 0.000 0.465 209 F N 0.907 120.870 119.950 0.022 0.000 2.547 209 F HA 0.660 5.090 4.527 -0.162 0.000 0.316 209 F C -0.715 175.161 175.800 0.127 0.000 1.121 209 F CA -0.861 57.198 58.000 0.099 0.000 0.911 209 F CB 1.971 40.966 39.000 -0.008 0.000 1.179 209 F HN 0.589 nan 8.300 nan 0.000 0.443 210 L N 4.370 125.791 121.223 0.331 0.000 2.280 210 L HA 0.639 4.884 4.340 -0.158 0.000 0.287 210 L C -0.942 176.021 176.870 0.154 0.000 1.023 210 L CA -0.586 54.391 54.840 0.228 0.000 0.819 210 L CB 1.248 43.410 42.059 0.172 0.000 1.212 210 L HN 0.388 nan 8.230 nan 0.000 0.420 211 V N 6.413 126.405 119.914 0.130 0.000 2.427 211 V HA 0.151 4.176 4.120 -0.158 0.000 0.268 211 V C 0.944 177.087 176.094 0.081 0.000 1.046 211 V CA 0.255 62.613 62.300 0.097 0.000 0.970 211 V CB 1.116 33.002 31.823 0.105 0.000 1.001 211 V HN 0.721 nan 8.190 nan 0.000 0.476 212 V N 2.245 122.187 119.914 0.046 0.000 3.605 212 V HA 0.690 4.716 4.120 -0.158 0.000 0.284 212 V C 0.915 177.023 176.094 0.024 0.000 1.386 212 V CA 0.558 62.875 62.300 0.029 0.000 1.053 212 V CB -0.532 31.289 31.823 -0.004 0.000 0.857 212 V HN 1.336 nan 8.190 nan 0.000 0.436 213 G N 1.978 110.794 108.800 0.026 0.000 2.750 213 G HA2 -0.169 3.696 3.960 -0.158 0.000 0.228 213 G HA3 -0.169 3.696 3.960 -0.158 0.000 0.228 213 G C -1.233 173.671 174.900 0.008 0.000 1.367 213 G CA 0.056 45.173 45.100 0.027 0.000 0.871 213 G HN 0.411 nan 8.290 nan 0.000 0.560 214 P HA 0.308 nan 4.420 nan 0.000 0.245 214 P C 0.973 178.276 177.300 0.004 0.000 1.206 214 P CA 1.771 64.875 63.100 0.008 0.000 0.781 214 P CB -0.115 31.596 31.700 0.018 0.000 0.994 215 Q N 0.763 120.567 119.800 0.007 0.000 2.373 215 Q HA 0.533 4.778 4.340 -0.158 0.000 0.255 215 Q C 0.573 176.569 176.000 -0.006 0.000 0.980 215 Q CA -0.055 55.750 55.803 0.004 0.000 0.882 215 Q CB -0.371 28.374 28.738 0.010 0.000 1.249 215 Q HN 0.384 nan 8.270 nan 0.000 0.438 216 A N 1.346 124.161 122.820 -0.008 0.000 2.555 216 A HA 0.445 4.670 4.320 -0.158 0.000 0.233 216 A C 0.273 177.844 177.584 -0.023 0.000 1.060 216 A CA -0.249 51.778 52.037 -0.017 0.000 0.759 216 A CB -0.101 18.891 19.000 -0.014 0.000 0.995 216 A HN 0.898 nan 8.150 nan 0.000 0.506 217 L N 1.357 122.559 121.223 -0.036 0.000 2.456 217 L HA 0.072 4.317 4.340 -0.158 0.000 0.272 217 L C 0.636 177.474 176.870 -0.054 0.000 1.189 217 L CA -0.401 54.408 54.840 -0.051 0.000 0.846 217 L CB 0.255 42.272 42.059 -0.070 0.000 1.111 217 L HN 0.830 nan 8.230 nan 0.000 0.475 218 D N 4.236 124.598 120.400 -0.062 0.000 2.586 218 D HA -0.044 4.502 4.640 -0.158 0.000 0.234 218 D C -1.635 174.601 176.300 -0.106 0.000 1.132 218 D CA -0.890 53.065 54.000 -0.075 0.000 0.860 218 D CB 1.083 41.829 40.800 -0.089 0.000 1.159 218 D HN 0.202 nan 8.370 nan 0.000 0.490 219 P HA -0.194 nan 4.420 nan 0.000 0.216 219 P C 1.447 178.671 177.300 -0.126 0.000 1.153 219 P CA 0.755 63.804 63.100 -0.085 0.000 0.858 219 P CB 0.196 31.862 31.700 -0.056 0.000 0.789 220 V N -0.714 119.102 119.914 -0.164 0.000 2.343 220 V HA -0.201 3.825 4.120 -0.158 0.000 0.247 220 V C 2.438 178.301 176.094 -0.386 0.000 1.051 220 V CA 1.727 63.883 62.300 -0.239 0.000 1.036 220 V CB -1.215 30.457 31.823 -0.251 0.000 0.654 220 V HN -0.019 nan 8.190 nan 0.000 0.451 221 V N 0.026 119.669 119.914 -0.452 0.000 2.295 221 V HA -0.235 3.791 4.120 -0.158 0.000 0.246 221 V C 2.656 178.596 176.094 -0.257 0.000 1.049 221 V CA 2.177 64.211 62.300 -0.444 0.000 1.024 221 V CB -0.843 30.773 31.823 -0.345 0.000 0.648 221 V HN 0.463 nan 8.190 nan 0.000 0.447 222 R N 0.293 120.684 120.500 -0.181 0.000 2.091 222 R HA -0.204 4.042 4.340 -0.158 0.000 0.238 222 R C 1.815 178.049 176.300 -0.109 0.000 1.136 222 R CA 2.238 58.264 56.100 -0.123 0.000 0.959 222 R CB -0.548 29.697 30.300 -0.091 0.000 0.856 222 R HN 0.527 nan 8.270 nan 0.000 0.437 223 D N -1.055 119.278 120.400 -0.111 0.000 2.305 223 D HA 0.026 4.571 4.640 -0.158 0.000 0.206 223 D C 1.186 177.445 176.300 -0.070 0.000 0.974 223 D CA 0.829 54.782 54.000 -0.078 0.000 0.871 223 D CB 0.412 41.174 40.800 -0.063 0.000 0.947 223 D HN 0.159 nan 8.370 nan 0.000 0.516 224 S N -0.650 114.991 115.700 -0.098 0.000 2.554 224 S HA 0.143 4.519 4.470 -0.158 0.000 0.227 224 S C 0.613 175.190 174.600 -0.039 0.000 1.050 224 S CA -0.304 57.867 58.200 -0.047 0.000 0.927 224 S CB 1.765 64.956 63.200 -0.015 0.000 0.859 224 S HN -0.082 nan 8.310 nan 0.000 0.494 225 V N 4.372 124.205 119.914 -0.136 0.000 2.394 225 V HA 0.374 4.400 4.120 -0.158 0.000 0.282 225 V C -2.628 173.380 176.094 -0.144 0.000 1.031 225 V CA -2.212 59.974 62.300 -0.190 0.000 0.881 225 V CB 0.983 32.550 31.823 -0.427 0.000 0.982 225 V HN 0.075 nan 8.190 nan 0.000 0.451 226 P HA 0.054 nan 4.420 nan 0.000 0.265 226 P C 0.826 178.011 177.300 -0.191 0.000 1.193 226 P CA -0.170 62.804 63.100 -0.211 0.000 0.765 226 P CB 0.415 31.861 31.700 -0.423 0.000 0.823 227 K N 2.599 122.926 120.400 -0.123 0.000 2.218 227 K HA -0.229 3.996 4.320 -0.158 0.000 0.205 227 K C 0.792 177.377 176.600 -0.024 0.000 1.046 227 K CA 1.706 57.953 56.287 -0.067 0.000 0.933 227 K CB -0.325 32.146 32.500 -0.048 0.000 0.728 227 K HN 0.257 nan 8.250 nan 0.000 0.454 228 E N 0.693 120.852 120.200 -0.067 0.000 2.338 228 E HA -0.108 4.147 4.350 -0.158 0.000 0.197 228 E C 0.960 177.722 176.600 0.270 0.000 1.007 228 E CA 1.115 57.543 56.400 0.047 0.000 0.849 228 E CB -0.127 29.569 29.700 -0.007 0.000 0.774 228 E HN 0.659 nan 8.360 nan 0.000 0.506 229 H N -1.068 118.095 119.070 0.155 0.000 2.551 229 H HA 0.273 4.735 4.556 -0.155 0.000 0.271 229 H C -0.025 175.437 175.328 0.224 0.000 0.984 229 H CA -0.475 55.690 56.048 0.194 0.000 1.164 229 H CB 0.672 30.508 29.762 0.124 0.000 1.437 229 H HN 0.039 nan 8.280 nan 0.000 0.550 230 I N 2.579 123.280 120.570 0.218 0.000 2.321 230 I HA 0.147 4.222 4.170 -0.158 0.000 0.291 230 I C -0.668 175.494 176.117 0.075 0.000 0.998 230 I CA -0.390 60.969 61.300 0.099 0.000 1.227 230 I CB 1.687 39.682 38.000 -0.008 0.000 1.368 230 I HN 0.039 nan 8.210 nan 0.000 0.466 231 L N 8.524 129.788 121.223 0.068 0.000 2.294 231 L HA 0.350 4.595 4.340 -0.158 0.000 0.283 231 L C -1.816 175.003 176.870 -0.085 0.000 1.015 231 L CA -1.519 53.321 54.840 -0.001 0.000 0.831 231 L CB 1.380 43.487 42.059 0.080 0.000 1.217 231 L HN 0.318 nan 8.230 nan 0.000 0.420 232 P HA -0.092 nan 4.420 nan 0.000 0.218 232 P C 0.169 177.453 177.300 -0.026 0.000 1.149 232 P CA 0.841 63.834 63.100 -0.179 0.000 0.817 232 P CB 0.337 31.852 31.700 -0.307 0.000 0.785 233 S N -3.391 112.350 115.700 0.068 0.000 2.643 233 S HA 0.299 4.675 4.470 -0.158 0.000 0.270 233 S C 0.532 175.245 174.600 0.188 0.000 1.166 233 S CA -0.820 57.469 58.200 0.149 0.000 0.815 233 S CB 0.222 63.521 63.200 0.165 0.000 1.139 233 S HN -0.153 nan 8.310 nan 0.000 0.472 234 L N 0.869 122.181 121.223 0.147 0.000 2.265 234 L HA -0.037 4.208 4.340 -0.158 0.000 0.215 234 L C 2.896 179.823 176.870 0.097 0.000 1.117 234 L CA 1.413 56.334 54.840 0.136 0.000 0.782 234 L CB -0.989 41.170 42.059 0.166 0.000 0.914 234 L HN 0.950 nan 8.230 nan 0.000 0.441 235 A N -0.756 122.114 122.820 0.083 0.000 2.024 235 A HA -0.228 3.998 4.320 -0.158 0.000 0.220 235 A C 1.923 179.435 177.584 -0.120 0.000 1.164 235 A CA 1.389 53.407 52.037 -0.030 0.000 0.643 235 A CB -0.685 18.267 19.000 -0.078 0.000 0.806 235 A HN 0.503 nan 8.150 nan 0.000 0.451 236 H N -1.765 117.296 119.070 -0.015 0.000 2.548 236 H HA 0.073 4.534 4.556 -0.159 0.000 0.265 236 H C 1.852 177.126 175.328 -0.091 0.000 0.969 236 H CA 0.758 56.787 56.048 -0.032 0.000 1.155 236 H CB 0.185 29.942 29.762 -0.007 0.000 1.394 236 H HN 0.472 nan 8.280 nan 0.000 0.570 237 L N 1.016 122.224 121.223 -0.024 0.000 1.988 237 L HA -0.125 4.120 4.340 -0.158 0.000 0.207 237 L C 2.123 178.852 176.870 -0.236 0.000 1.071 237 L CA 1.454 56.175 54.840 -0.199 0.000 0.744 237 L CB -0.803 41.158 42.059 -0.164 0.000 0.893 237 L HN 0.112 nan 8.230 nan 0.000 0.433 238 L N -0.471 120.674 121.223 -0.131 0.000 2.046 238 L HA -0.134 4.111 4.340 -0.158 0.000 0.208 238 L C -0.149 176.660 176.870 -0.101 0.000 1.077 238 L CA 1.173 55.945 54.840 -0.112 0.000 0.747 238 L CB -1.871 40.148 42.059 -0.068 0.000 0.896 238 L HN 0.266 nan 8.230 nan 0.000 0.432 239 P HA -0.156 nan 4.420 nan 0.000 0.217 239 P C 1.482 178.761 177.300 -0.035 0.000 1.150 239 P CA 1.682 64.752 63.100 -0.051 0.000 0.832 239 P CB 0.020 31.693 31.700 -0.046 0.000 0.787 240 A N -0.619 122.161 122.820 -0.067 0.000 1.902 240 A HA -0.156 4.069 4.320 -0.158 0.000 0.217 240 A C 2.200 179.748 177.584 -0.060 0.000 1.181 240 A CA 1.364 53.376 52.037 -0.042 0.000 0.623 240 A CB -1.630 17.280 19.000 -0.151 0.000 0.818 240 A HN 0.108 nan 8.150 nan 0.000 0.443 241 L N -0.519 120.581 121.223 -0.206 0.000 2.083 241 L HA -0.181 4.064 4.340 -0.158 0.000 0.209 241 L C 1.950 178.797 176.870 -0.037 0.000 1.083 241 L CA 1.342 56.105 54.840 -0.129 0.000 0.752 241 L CB -0.594 41.357 42.059 -0.180 0.000 0.899 241 L HN 0.316 nan 8.230 nan 0.000 0.433 242 D N -0.677 119.701 120.400 -0.036 0.000 2.144 242 D HA -0.147 4.399 4.640 -0.158 0.000 0.200 242 D C 2.249 178.558 176.300 0.014 0.000 0.978 242 D CA 1.102 55.095 54.000 -0.012 0.000 0.833 242 D CB -0.214 40.576 40.800 -0.017 0.000 0.961 242 D HN 0.357 nan 8.370 nan 0.000 0.470 243 C N 0.393 119.713 119.300 0.033 0.000 2.440 243 C HA -0.040 4.325 4.460 -0.158 0.000 0.278 243 C C 2.623 177.658 174.990 0.075 0.000 1.295 243 C CA -0.142 58.910 59.018 0.056 0.000 1.738 243 C CB -0.869 26.915 27.740 0.074 0.000 1.987 243 C HN 0.306 nan 8.230 nan 0.000 0.492 244 L N 1.670 122.953 121.223 0.101 0.000 1.970 244 L HA -0.154 4.091 4.340 -0.158 0.000 0.212 244 L C 2.515 179.415 176.870 0.050 0.000 1.071 244 L CA 2.239 57.140 54.840 0.102 0.000 0.751 244 L CB -1.096 41.040 42.059 0.128 0.000 0.889 244 L HN 0.402 nan 8.230 nan 0.000 0.432 245 E N -0.921 119.293 120.200 0.023 0.000 2.118 245 E HA -0.205 4.050 4.350 -0.158 0.000 0.195 245 E C 2.043 178.655 176.600 0.020 0.000 0.992 245 E CA 1.074 57.481 56.400 0.011 0.000 0.804 245 E CB -0.477 29.223 29.700 -0.001 0.000 0.741 245 E HN 0.666 nan 8.360 nan 0.000 0.458 246 G N 0.922 109.736 108.800 0.023 0.000 2.450 246 G HA2 -0.257 3.609 3.960 -0.158 0.000 0.220 246 G HA3 -0.257 3.609 3.960 -0.158 0.000 0.220 246 G C 1.031 175.947 174.900 0.026 0.000 1.130 246 G CA 0.887 46.000 45.100 0.022 0.000 0.760 246 G HN 0.429 nan 8.290 nan 0.000 0.557 247 S N 0.000 115.721 115.700 0.035 0.000 2.498 247 S HA 0.000 4.375 4.470 -0.158 0.000 0.327 247 S CA 0.000 58.223 58.200 0.038 0.000 1.107 247 S CB 0.000 63.231 63.200 0.051 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517