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 3gar_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRA LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRQALENGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.334 55.300 0.058 0.000 0.988 1 M CB 0.000 32.637 32.600 0.061 0.000 1.302 2 N N 4.427 123.168 118.700 0.067 0.000 2.414 2 N HA 0.584 5.324 4.740 0.000 0.000 0.256 2 N C -0.664 174.871 175.510 0.042 0.000 1.029 2 N CA -0.030 53.057 53.050 0.060 0.000 0.948 2 N CB 1.182 39.722 38.487 0.088 0.000 1.102 2 N HN 0.585 nan 8.380 nan 0.000 0.496 3 I N 1.594 122.163 120.570 -0.000 0.000 2.404 3 I HA 0.338 4.508 4.170 0.000 0.000 0.293 3 I C -0.330 175.740 176.117 -0.078 0.000 0.992 3 I CA -0.931 60.341 61.300 -0.047 0.000 1.149 3 I CB 1.732 39.686 38.000 -0.076 0.000 1.315 3 I HN -0.020 nan 8.210 nan 0.000 0.446 4 V N 7.020 126.873 119.914 -0.101 0.000 2.444 4 V HA 0.404 4.524 4.120 0.000 0.000 0.294 4 V C -0.182 175.836 176.094 -0.128 0.000 1.022 4 V CA -0.659 61.579 62.300 -0.104 0.000 0.850 4 V CB 1.982 33.742 31.823 -0.106 0.000 0.992 4 V HN 0.393 nan 8.190 nan 0.000 0.426 5 V N 6.164 126.028 119.914 -0.084 0.000 2.483 5 V HA 0.539 4.659 4.120 0.000 0.000 0.295 5 V C -0.503 175.563 176.094 -0.046 0.000 1.035 5 V CA -0.722 61.523 62.300 -0.093 0.000 0.896 5 V CB 1.723 33.488 31.823 -0.095 0.000 0.986 5 V HN 0.560 nan 8.190 nan 0.000 0.447 6 L N 6.068 127.222 121.223 -0.117 0.000 2.313 6 L HA 0.685 5.025 4.340 0.000 0.000 0.283 6 L C -0.192 176.698 176.870 0.034 0.000 1.013 6 L CA 0.147 54.865 54.840 -0.203 0.000 0.816 6 L CB 1.368 42.991 42.059 -0.727 0.000 1.236 6 L HN 0.715 nan 8.230 nan 0.000 0.419 7 I N -1.557 119.139 120.570 0.209 0.000 3.322 7 I HA 0.740 4.910 4.170 0.000 0.000 0.313 7 I C -0.103 176.253 176.117 0.399 0.000 1.129 7 I CA -0.555 60.919 61.300 0.291 0.000 0.963 7 I CB 2.399 40.492 38.000 0.155 0.000 1.273 7 I HN 0.341 nan 8.210 nan 0.000 0.473 8 S N -0.094 115.750 115.700 0.241 0.000 2.612 8 S HA 0.471 4.941 4.470 0.000 0.000 0.278 8 S C 0.344 175.009 174.600 0.108 0.000 1.082 8 S CA 0.162 58.454 58.200 0.153 0.000 1.185 8 S CB 1.142 64.366 63.200 0.040 0.000 1.077 8 S HN 1.031 nan 8.310 nan 0.000 0.585 9 G N 1.493 110.361 108.800 0.112 0.000 3.310 9 G HA2 0.267 4.227 3.960 0.000 0.000 0.174 9 G HA3 0.267 4.227 3.960 0.000 0.000 0.174 9 G C 0.376 175.359 174.900 0.137 0.000 1.097 9 G CA 0.038 45.202 45.100 0.106 0.000 0.795 9 G HN 0.161 nan 8.290 nan 0.000 0.670 10 N N 0.435 119.222 118.700 0.145 0.000 2.069 10 N HA -0.170 4.570 4.740 0.000 0.000 0.196 10 N C 1.638 177.283 175.510 0.224 0.000 1.024 10 N CA 2.565 55.743 53.050 0.212 0.000 0.869 10 N CB -0.349 38.225 38.487 0.145 0.000 1.035 10 N HN 1.373 nan 8.380 nan 0.000 0.434 11 G N -0.487 108.398 108.800 0.143 0.000 2.137 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.237 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.237 11 G C 0.941 175.876 174.900 0.059 0.000 1.002 11 G CA 1.092 46.246 45.100 0.089 0.000 0.702 11 G HN 0.646 nan 8.290 nan 0.000 0.515 12 S N -0.239 115.514 115.700 0.087 0.000 2.382 12 S HA -0.136 4.334 4.470 0.000 0.000 0.228 12 S C 1.944 176.412 174.600 -0.222 0.000 1.027 12 S CA 1.526 59.723 58.200 -0.005 0.000 0.991 12 S CB -0.209 63.091 63.200 0.166 0.000 0.823 12 S HN 0.447 nan 8.310 nan 0.000 0.469 13 N N 1.498 120.187 118.700 -0.018 0.000 2.216 13 N HA 0.062 4.802 4.740 0.000 0.000 0.183 13 N C 1.778 177.256 175.510 -0.052 0.000 1.017 13 N CA 0.994 54.050 53.050 0.009 0.000 0.861 13 N CB -0.501 38.120 38.487 0.225 0.000 0.986 13 N HN 0.400 nan 8.380 nan 0.000 0.428 14 L N 1.192 122.392 121.223 -0.038 0.000 2.046 14 L HA -0.229 4.111 4.340 0.000 0.000 0.208 14 L C 2.342 179.147 176.870 -0.109 0.000 1.077 14 L CA 1.642 56.438 54.840 -0.072 0.000 0.747 14 L CB -0.263 41.768 42.059 -0.048 0.000 0.896 14 L HN 0.117 nan 8.230 nan 0.000 0.432 15 Q N 0.177 119.907 119.800 -0.117 0.000 2.096 15 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 15 Q C 2.101 178.014 176.000 -0.145 0.000 0.982 15 Q CA 2.365 58.093 55.803 -0.124 0.000 0.850 15 Q CB -0.362 28.310 28.738 -0.111 0.000 0.901 15 Q HN 0.583 nan 8.270 nan 0.000 0.422 16 A N -0.147 122.549 122.820 -0.207 0.000 1.940 16 A HA -0.156 4.164 4.320 0.000 0.000 0.219 16 A C 2.102 179.613 177.584 -0.122 0.000 1.176 16 A CA 1.558 53.491 52.037 -0.173 0.000 0.631 16 A CB -0.689 18.194 19.000 -0.195 0.000 0.814 16 A HN 0.476 nan 8.150 nan 0.000 0.446 17 I N -0.586 119.901 120.570 -0.139 0.000 2.233 17 I HA -0.205 3.965 4.170 0.000 0.000 0.243 17 I C 2.271 178.317 176.117 -0.118 0.000 1.093 17 I CA 1.090 62.299 61.300 -0.152 0.000 1.380 17 I CB -0.278 37.595 38.000 -0.211 0.000 1.067 17 I HN 0.276 nan 8.210 nan 0.000 0.413 18 I N 0.796 121.300 120.570 -0.110 0.000 2.208 18 I HA -0.320 3.850 4.170 0.000 0.000 0.245 18 I C 2.013 178.086 176.117 -0.073 0.000 1.097 18 I CA 1.455 62.701 61.300 -0.090 0.000 1.363 18 I CB -0.464 37.483 38.000 -0.089 0.000 1.051 18 I HN 0.242 nan 8.210 nan 0.000 0.413 19 D N 0.972 121.328 120.400 -0.073 0.000 2.117 19 D HA -0.140 4.500 4.640 0.000 0.000 0.197 19 D C 2.237 178.508 176.300 -0.049 0.000 0.987 19 D CA 1.530 55.497 54.000 -0.056 0.000 0.829 19 D CB -0.213 40.554 40.800 -0.055 0.000 0.961 19 D HN 0.350 nan 8.370 nan 0.000 0.460 20 A N -0.022 122.763 122.820 -0.059 0.000 1.969 20 A HA -0.154 4.166 4.320 0.000 0.000 0.218 20 A C 2.434 179.991 177.584 -0.044 0.000 1.169 20 A CA 1.071 53.077 52.037 -0.052 0.000 0.635 20 A CB -0.789 18.171 19.000 -0.067 0.000 0.810 20 A HN 0.343 nan 8.150 nan 0.000 0.445 21 C N -0.916 118.353 119.300 -0.051 0.000 2.457 21 C HA 0.015 4.475 4.460 0.000 0.000 0.278 21 C C 2.654 177.625 174.990 -0.030 0.000 1.309 21 C CA 0.961 59.955 59.018 -0.040 0.000 1.735 21 C CB -0.724 26.987 27.740 -0.048 0.000 1.992 21 C HN 0.558 nan 8.230 nan 0.000 0.493 22 K N 0.738 121.117 120.400 -0.034 0.000 2.097 22 K HA -0.134 4.186 4.320 0.000 0.000 0.206 22 K C 1.881 178.470 176.600 -0.020 0.000 1.049 22 K CA 1.968 58.239 56.287 -0.027 0.000 0.933 22 K CB -0.371 32.111 32.500 -0.031 0.000 0.717 22 K HN 0.680 nan 8.250 nan 0.000 0.442 23 T N -2.286 112.256 114.554 -0.020 0.000 3.107 23 T HA 0.029 4.379 4.350 0.000 0.000 0.249 23 T C 0.541 175.235 174.700 -0.009 0.000 1.096 23 T CA 0.331 62.423 62.100 -0.013 0.000 1.012 23 T CB -0.086 68.775 68.868 -0.013 0.000 0.977 23 T HN 0.225 nan 8.240 nan 0.000 0.527 24 N N 0.689 119.382 118.700 -0.011 0.000 2.800 24 N HA -0.189 4.551 4.740 0.000 0.000 0.250 24 N C 0.784 176.292 175.510 -0.003 0.000 1.078 24 N CA 1.110 54.157 53.050 -0.005 0.000 0.804 24 N CB -1.312 37.175 38.487 -0.000 0.000 1.135 24 N HN 0.508 nan 8.380 nan 0.000 0.565 25 K N -0.119 120.275 120.400 -0.009 0.000 2.097 25 K HA 0.029 4.349 4.320 0.000 0.000 0.205 25 K C 0.253 176.849 176.600 -0.006 0.000 1.050 25 K CA 0.934 57.217 56.287 -0.007 0.000 0.938 25 K CB 0.063 32.551 32.500 -0.019 0.000 0.718 25 K HN 0.427 nan 8.250 nan 0.000 0.442 26 I N 2.134 122.695 120.570 -0.015 0.000 2.330 26 I HA 0.088 4.258 4.170 0.000 0.000 0.289 26 I C -0.331 175.787 176.117 0.002 0.000 1.001 26 I CA -0.465 60.829 61.300 -0.009 0.000 1.193 26 I CB 1.522 39.501 38.000 -0.035 0.000 1.345 26 I HN -0.200 nan 8.210 nan 0.000 0.461 27 K N 5.210 125.622 120.400 0.019 0.000 2.715 27 K HA 0.360 4.680 4.320 0.000 0.000 0.248 27 K C 0.244 176.856 176.600 0.020 0.000 1.276 27 K CA -0.198 56.100 56.287 0.018 0.000 1.209 27 K CB 0.116 32.630 32.500 0.024 0.000 1.509 27 K HN 0.823 nan 8.250 nan 0.000 0.261 28 G N -0.909 107.898 108.800 0.012 0.000 2.554 28 G HA2 0.413 4.373 3.960 0.000 0.000 0.306 28 G HA3 0.413 4.373 3.960 0.000 0.000 0.306 28 G C -1.243 173.656 174.900 -0.002 0.000 1.320 28 G CA -0.556 44.552 45.100 0.014 0.000 0.800 28 G HN 0.087 nan 8.290 nan 0.000 0.481 29 T N -0.429 114.123 114.554 -0.003 0.000 2.916 29 T HA 0.507 4.857 4.350 0.000 0.000 0.305 29 T C -0.767 173.913 174.700 -0.032 0.000 1.119 29 T CA -0.357 61.732 62.100 -0.018 0.000 1.008 29 T CB 2.028 70.892 68.868 -0.006 0.000 1.129 29 T HN 0.525 nan 8.240 nan 0.000 0.480 30 V N 4.473 124.353 119.914 -0.056 0.000 2.372 30 V HA 0.196 4.316 4.120 0.000 0.000 0.261 30 V C 1.455 177.496 176.094 -0.089 0.000 1.055 30 V CA -0.267 61.984 62.300 -0.082 0.000 0.930 30 V CB 0.587 32.350 31.823 -0.099 0.000 1.031 30 V HN 0.715 nan 8.190 nan 0.000 0.479 31 R N 3.256 123.697 120.500 -0.099 0.000 2.119 31 R HA 0.287 4.627 4.340 0.000 0.000 0.222 31 R C 0.594 176.685 176.300 -0.349 0.000 1.088 31 R CA 0.991 57.015 56.100 -0.127 0.000 0.984 31 R CB 0.094 30.384 30.300 -0.016 0.000 0.884 31 R HN 0.719 nan 8.270 nan 0.000 0.447 32 A N -0.135 122.444 122.820 -0.402 0.000 2.604 32 A HA 0.548 4.868 4.320 0.000 0.000 0.295 32 A C -1.346 176.129 177.584 -0.182 0.000 1.067 32 A CA -0.583 51.185 52.037 -0.448 0.000 0.683 32 A CB 1.894 20.316 19.000 -0.964 0.000 1.281 32 A HN -0.087 nan 8.150 nan 0.000 0.407 33 V N 1.616 121.423 119.914 -0.178 0.000 2.448 33 V HA 0.582 4.702 4.120 0.000 0.000 0.295 33 V C -1.240 174.803 176.094 -0.085 0.000 1.025 33 V CA -0.235 62.026 62.300 -0.066 0.000 0.859 33 V CB 1.099 32.864 31.823 -0.096 0.000 0.988 33 V HN 0.689 nan 8.190 nan 0.000 0.431 34 F N 2.686 122.604 119.950 -0.054 0.000 2.443 34 F HA 0.688 5.215 4.527 0.000 0.000 0.335 34 F C 0.527 176.357 175.800 0.051 0.000 1.104 34 F CA -0.135 57.869 58.000 0.007 0.000 1.013 34 F CB 2.139 41.103 39.000 -0.060 0.000 1.136 34 F HN 0.430 nan 8.300 nan 0.000 0.470 35 S N 1.372 117.232 115.700 0.268 0.000 2.536 35 S HA 0.315 4.785 4.470 0.000 0.000 0.287 35 S C 0.010 174.837 174.600 0.378 0.000 1.101 35 S CA -0.783 57.598 58.200 0.301 0.000 0.950 35 S CB 0.822 64.123 63.200 0.169 0.000 1.056 35 S HN 0.784 nan 8.310 nan 0.000 0.481 36 N N 2.351 121.314 118.700 0.438 0.000 2.235 36 N HA 0.222 4.962 4.740 0.000 0.000 0.209 36 N C -0.610 175.026 175.510 0.212 0.000 1.122 36 N CA -0.482 52.797 53.050 0.382 0.000 0.845 36 N CB 0.260 38.935 38.487 0.313 0.000 1.004 36 N HN 0.110 nan 8.380 nan 0.000 0.499 37 K N 0.493 120.998 120.400 0.174 0.000 2.507 37 K HA 0.326 4.646 4.320 0.000 0.000 0.252 37 K C -0.113 176.550 176.600 0.105 0.000 0.943 37 K CA -0.578 55.778 56.287 0.114 0.000 0.808 37 K CB 1.771 34.321 32.500 0.085 0.000 1.142 37 K HN 0.066 nan 8.250 nan 0.000 0.426 38 A N 1.828 124.701 122.820 0.088 0.000 2.121 38 A HA -0.138 4.182 4.320 0.000 0.000 0.218 38 A C 0.789 178.407 177.584 0.058 0.000 1.154 38 A CA 1.685 53.764 52.037 0.068 0.000 0.679 38 A CB -0.270 18.765 19.000 0.058 0.000 0.795 38 A HN 0.685 nan 8.150 nan 0.000 0.458 39 D N -0.741 119.698 120.400 0.064 0.000 2.501 39 D HA 0.408 5.048 4.640 0.000 0.000 0.226 39 D C 0.287 176.642 176.300 0.092 0.000 1.198 39 D CA 0.260 54.301 54.000 0.069 0.000 0.830 39 D CB -0.555 40.281 40.800 0.060 0.000 1.014 39 D HN 0.249 nan 8.370 nan 0.000 0.496 40 A N 0.276 123.150 122.820 0.090 0.000 2.488 40 A HA 0.251 4.571 4.320 0.000 0.000 0.249 40 A C 0.463 178.122 177.584 0.126 0.000 1.083 40 A CA -0.520 51.583 52.037 0.110 0.000 0.768 40 A CB -0.121 18.937 19.000 0.097 0.000 1.017 40 A HN 0.243 nan 8.150 nan 0.000 0.496 41 F N 2.864 122.825 119.950 0.019 0.000 2.451 41 F HA 0.070 4.597 4.527 0.000 0.000 0.299 41 F C 1.929 177.731 175.800 0.004 0.000 1.101 41 F CA 1.445 59.450 58.000 0.009 0.000 1.436 41 F CB -0.247 38.758 39.000 0.007 0.000 1.074 41 F HN 0.570 nan 8.300 nan 0.000 0.553 42 G N 0.530 109.299 108.800 -0.053 0.000 2.443 42 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 42 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 42 G C 1.746 176.535 174.900 -0.184 0.000 1.131 42 G CA 0.835 45.857 45.100 -0.130 0.000 0.775 42 G HN 0.442 nan 8.290 nan 0.000 0.547 43 L N -0.140 120.998 121.223 -0.142 0.000 2.141 43 L HA -0.019 4.321 4.340 0.000 0.000 0.209 43 L C 2.676 179.427 176.870 -0.200 0.000 1.094 43 L CA 1.348 56.107 54.840 -0.135 0.000 0.763 43 L CB -0.221 41.791 42.059 -0.078 0.000 0.908 43 L HN 0.335 nan 8.230 nan 0.000 0.437 44 E N 0.394 120.407 120.200 -0.311 0.000 2.051 44 E HA -0.178 4.172 4.350 0.000 0.000 0.189 44 E C 2.350 178.727 176.600 -0.372 0.000 0.979 44 E CA 0.661 56.851 56.400 -0.350 0.000 0.803 44 E CB 0.143 29.552 29.700 -0.484 0.000 0.761 44 E HN 0.330 nan 8.360 nan 0.000 0.451 45 R N 0.362 120.557 120.500 -0.507 0.000 2.103 45 R HA -0.179 4.161 4.340 0.000 0.000 0.242 45 R C 2.416 178.592 176.300 -0.207 0.000 1.142 45 R CA 1.384 57.281 56.100 -0.338 0.000 0.960 45 R CB -0.421 29.701 30.300 -0.298 0.000 0.858 45 R HN 0.179 nan 8.270 nan 0.000 0.439 46 A N 1.226 123.931 122.820 -0.193 0.000 1.858 46 A HA -0.162 4.158 4.320 0.000 0.000 0.216 46 A C 2.168 179.670 177.584 -0.137 0.000 1.190 46 A CA 1.124 53.072 52.037 -0.149 0.000 0.617 46 A CB -0.495 18.417 19.000 -0.146 0.000 0.827 46 A HN 0.115 nan 8.150 nan 0.000 0.443 47 R N -0.216 120.197 120.500 -0.144 0.000 2.103 47 R HA -0.160 4.180 4.340 0.000 0.000 0.242 47 R C 2.091 178.331 176.300 -0.101 0.000 1.142 47 R CA 1.942 57.971 56.100 -0.119 0.000 0.960 47 R CB -0.472 29.758 30.300 -0.117 0.000 0.858 47 R HN 0.666 nan 8.270 nan 0.000 0.439 48 Q N -0.814 118.919 119.800 -0.112 0.000 2.224 48 Q HA -0.035 4.305 4.340 0.000 0.000 0.203 48 Q C 1.559 177.514 176.000 -0.074 0.000 0.970 48 Q CA 1.286 57.037 55.803 -0.087 0.000 0.865 48 Q CB 0.057 28.739 28.738 -0.093 0.000 0.922 48 Q HN 0.335 nan 8.270 nan 0.000 0.445 49 A N 0.060 122.829 122.820 -0.085 0.000 2.307 49 A HA 0.377 4.697 4.320 0.000 0.000 0.218 49 A C 1.340 178.886 177.584 -0.064 0.000 1.228 49 A CA 0.631 52.625 52.037 -0.071 0.000 0.857 49 A CB -0.158 18.794 19.000 -0.081 0.000 0.897 49 A HN 0.385 nan 8.150 nan 0.000 0.495 50 G N -0.443 108.317 108.800 -0.066 0.000 2.176 50 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 50 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 50 G C -0.007 174.856 174.900 -0.062 0.000 1.024 50 G CA 0.467 45.533 45.100 -0.056 0.000 0.755 50 G HN 0.513 nan 8.290 nan 0.000 0.507 51 I N 1.020 121.539 120.570 -0.085 0.000 2.359 51 I HA 0.576 4.746 4.170 0.000 0.000 0.294 51 I C 1.049 177.089 176.117 -0.129 0.000 0.987 51 I CA -0.625 60.615 61.300 -0.101 0.000 1.225 51 I CB 1.669 39.599 38.000 -0.115 0.000 1.366 51 I HN 0.282 nan 8.210 nan 0.000 0.466 52 A N 4.609 127.352 122.820 -0.129 0.000 2.531 52 A HA 0.415 4.735 4.320 0.000 0.000 0.236 52 A C 0.371 177.784 177.584 -0.286 0.000 1.062 52 A CA 0.094 52.028 52.037 -0.173 0.000 0.760 52 A CB -0.066 18.894 19.000 -0.067 0.000 0.995 52 A HN 0.778 nan 8.150 nan 0.000 0.501 53 T N 0.223 114.554 114.554 -0.371 0.000 2.887 53 T HA 0.699 5.049 4.350 0.000 0.000 0.288 53 T C -0.770 173.542 174.700 -0.647 0.000 1.021 53 T CA -0.606 61.251 62.100 -0.405 0.000 1.000 53 T CB 1.156 69.876 68.868 -0.246 0.000 1.034 53 T HN 0.684 nan 8.240 nan 0.000 0.467 54 H N 0.069 118.867 119.070 -0.453 0.000 2.782 54 H HA 0.559 5.115 4.556 0.000 0.000 0.347 54 H C -0.671 174.536 175.328 -0.202 0.000 1.038 54 H CA -0.624 55.172 56.048 -0.419 0.000 1.255 54 H CB 2.113 31.350 29.762 -0.875 0.000 1.623 54 H HN 0.727 nan 8.280 nan 0.000 0.525 55 T N 5.050 119.642 114.554 0.063 0.000 2.791 55 T HA 0.346 4.696 4.350 0.000 0.000 0.288 55 T C -0.401 174.419 174.700 0.199 0.000 0.999 55 T CA -0.767 61.411 62.100 0.131 0.000 0.952 55 T CB 0.335 69.254 68.868 0.085 0.000 0.938 55 T HN 0.278 nan 8.240 nan 0.000 0.444 56 L N 4.893 126.282 121.223 0.277 0.000 2.294 56 L HA 0.511 4.851 4.340 0.000 0.000 0.283 56 L C -0.488 176.674 176.870 0.486 0.000 1.015 56 L CA -0.997 54.030 54.840 0.312 0.000 0.831 56 L CB 0.958 43.030 42.059 0.021 0.000 1.217 56 L HN 0.429 nan 8.230 nan 0.000 0.420 57 I N 2.391 123.233 120.570 0.453 0.000 2.331 57 I HA 0.221 4.391 4.170 0.000 0.000 0.292 57 I C 1.384 177.851 176.117 0.584 0.000 0.998 57 I CA -0.104 61.446 61.300 0.417 0.000 1.267 57 I CB 1.384 39.507 38.000 0.205 0.000 1.386 57 I HN 0.654 nan 8.210 nan 0.000 0.476 58 A N 5.320 128.436 122.820 0.493 0.000 1.892 58 A HA -0.221 4.099 4.320 0.000 0.000 0.218 58 A C 2.227 180.005 177.584 0.324 0.000 1.188 58 A CA 2.420 54.686 52.037 0.381 0.000 0.631 58 A CB -0.776 18.236 19.000 0.019 0.000 0.822 58 A HN 0.836 nan 8.150 nan 0.000 0.447 59 S N -0.268 115.543 115.700 0.184 0.000 2.493 59 S HA 0.112 4.582 4.470 0.000 0.000 0.243 59 S C 1.541 176.188 174.600 0.079 0.000 0.991 59 S CA 1.209 59.475 58.200 0.111 0.000 0.957 59 S CB -0.473 62.768 63.200 0.069 0.000 0.756 59 S HN 1.041 nan 8.310 nan 0.000 0.521 60 A N -0.383 122.477 122.820 0.067 0.000 2.275 60 A HA 0.576 4.896 4.320 0.000 0.000 0.212 60 A C 0.064 177.411 177.584 -0.395 0.000 1.201 60 A CA -0.370 51.564 52.037 -0.172 0.000 0.843 60 A CB -0.209 18.622 19.000 -0.281 0.000 0.873 60 A HN 0.472 nan 8.150 nan 0.000 0.492 61 F N -1.543 118.481 119.950 0.123 0.000 2.561 61 F HA 0.386 4.913 4.527 0.000 0.000 0.321 61 F C 0.715 176.568 175.800 0.088 0.000 1.065 61 F CA -0.953 57.117 58.000 0.118 0.000 0.934 61 F CB 1.463 40.580 39.000 0.196 0.000 1.215 61 F HN -0.063 nan 8.300 nan 0.000 0.471 62 D N 0.013 120.575 120.400 0.270 0.000 2.144 62 D HA -0.030 4.610 4.640 0.000 0.000 0.200 62 D C 0.677 177.064 176.300 0.145 0.000 0.978 62 D CA 1.318 55.414 54.000 0.159 0.000 0.833 62 D CB 0.237 41.110 40.800 0.121 0.000 0.961 62 D HN 0.414 nan 8.370 nan 0.000 0.470 63 S N -1.996 113.807 115.700 0.172 0.000 2.671 63 S HA 0.434 4.904 4.470 0.000 0.000 0.277 63 S C 0.562 175.227 174.600 0.108 0.000 1.165 63 S CA -0.861 57.407 58.200 0.113 0.000 0.822 63 S CB 2.293 65.541 63.200 0.079 0.000 1.150 63 S HN -0.111 nan 8.310 nan 0.000 0.479 64 R N 0.255 120.788 120.500 0.054 0.000 2.075 64 R HA -0.015 4.325 4.340 0.000 0.000 0.232 64 R C 1.631 177.955 176.300 0.040 0.000 1.126 64 R CA 1.951 58.062 56.100 0.018 0.000 0.963 64 R CB -0.430 29.864 30.300 -0.011 0.000 0.858 64 R HN 0.793 nan 8.270 nan 0.000 0.435 65 E N -0.086 120.140 120.200 0.043 0.000 2.106 65 E HA -0.122 4.228 4.350 0.000 0.000 0.192 65 E C 1.767 178.384 176.600 0.028 0.000 0.984 65 E CA 1.322 57.747 56.400 0.041 0.000 0.806 65 E CB -0.137 29.585 29.700 0.037 0.000 0.750 65 E HN 0.412 nan 8.360 nan 0.000 0.458 66 A N 0.118 122.961 122.820 0.039 0.000 1.933 66 A HA -0.221 4.099 4.320 0.000 0.000 0.218 66 A C 2.085 179.549 177.584 -0.200 0.000 1.175 66 A CA 1.458 53.510 52.037 0.025 0.000 0.628 66 A CB -0.780 18.317 19.000 0.161 0.000 0.814 66 A HN 0.410 nan 8.150 nan 0.000 0.444 67 Y N 0.905 120.927 120.300 -0.464 0.000 2.133 67 Y HA -0.203 4.347 4.550 0.000 0.000 0.287 67 Y C 1.882 177.511 175.900 -0.452 0.000 1.134 67 Y CA 2.168 59.729 58.100 -0.899 0.000 1.133 67 Y CB -0.419 37.734 38.460 -0.512 0.000 0.987 67 Y HN 0.378 nan 8.280 nan 0.000 0.502 68 D N -0.608 119.844 120.400 0.085 0.000 2.178 68 D HA -0.131 4.509 4.640 0.000 0.000 0.201 68 D C 2.224 178.557 176.300 0.054 0.000 0.980 68 D CA 1.180 55.262 54.000 0.137 0.000 0.842 68 D CB -0.098 40.806 40.800 0.173 0.000 0.948 68 D HN 0.284 nan 8.370 nan 0.000 0.472 69 R N 0.015 120.501 120.500 -0.023 0.000 2.092 69 R HA 0.013 4.353 4.340 0.000 0.000 0.231 69 R C 2.135 178.418 176.300 -0.029 0.000 1.119 69 R CA 1.123 57.207 56.100 -0.027 0.000 0.970 69 R CB -0.155 30.127 30.300 -0.030 0.000 0.864 69 R HN 0.127 nan 8.270 nan 0.000 0.440 70 A N 0.982 123.735 122.820 -0.111 0.000 1.897 70 A HA -0.128 4.192 4.320 0.000 0.000 0.215 70 A C 2.017 179.593 177.584 -0.013 0.000 1.181 70 A CA 0.807 52.814 52.037 -0.050 0.000 0.620 70 A CB -0.371 18.571 19.000 -0.097 0.000 0.821 70 A HN 0.205 nan 8.150 nan 0.000 0.443 71 L N 0.114 121.263 121.223 -0.122 0.000 2.017 71 L HA -0.101 4.239 4.340 0.000 0.000 0.208 71 L C 2.248 179.130 176.870 0.019 0.000 1.073 71 L CA 1.762 56.564 54.840 -0.064 0.000 0.745 71 L CB -0.493 41.540 42.059 -0.042 0.000 0.894 71 L HN 0.432 nan 8.230 nan 0.000 0.432 72 I N -1.209 119.427 120.570 0.110 0.000 2.163 72 I HA -0.361 3.809 4.170 0.000 0.000 0.243 72 I C 2.522 178.663 176.117 0.040 0.000 1.085 72 I CA 1.626 62.963 61.300 0.063 0.000 1.347 72 I CB -0.426 37.484 38.000 -0.150 0.000 1.044 72 I HN 0.443 nan 8.210 nan 0.000 0.408 73 H N 0.959 120.005 119.070 -0.039 0.000 2.290 73 H HA -0.210 4.346 4.556 0.000 0.000 0.298 73 H C 2.160 177.498 175.328 0.016 0.000 1.087 73 H CA 2.160 58.198 56.048 -0.017 0.000 1.291 73 H CB 0.032 29.786 29.762 -0.013 0.000 1.369 73 H HN 0.265 nan 8.280 nan 0.000 0.492 74 E N -0.416 119.841 120.200 0.095 0.000 2.106 74 E HA -0.108 4.242 4.350 0.000 0.000 0.192 74 E C 2.305 179.027 176.600 0.202 0.000 0.984 74 E CA 1.147 57.607 56.400 0.099 0.000 0.806 74 E CB 0.011 29.844 29.700 0.221 0.000 0.750 74 E HN 0.526 nan 8.360 nan 0.000 0.458 75 I N 1.082 121.657 120.570 0.008 0.000 2.202 75 I HA -0.238 3.932 4.170 0.000 0.000 0.242 75 I C 1.621 177.827 176.117 0.149 0.000 1.091 75 I CA 0.975 62.244 61.300 -0.052 0.000 1.368 75 I CB -0.066 37.729 38.000 -0.341 0.000 1.058 75 I HN 0.012 nan 8.210 nan 0.000 0.410 76 D N 0.479 120.937 120.400 0.098 0.000 2.265 76 D HA -0.151 4.489 4.640 0.000 0.000 0.208 76 D C 2.176 178.473 176.300 -0.005 0.000 0.977 76 D CA 0.993 55.045 54.000 0.087 0.000 0.871 76 D CB -0.098 40.734 40.800 0.055 0.000 0.925 76 D HN 0.291 nan 8.370 nan 0.000 0.485 77 M N -0.874 118.668 119.600 -0.095 0.000 2.460 77 M HA -0.135 4.345 4.480 0.000 0.000 0.263 77 M C 0.869 176.991 176.300 -0.297 0.000 1.071 77 M CA 0.931 56.083 55.300 -0.247 0.000 1.096 77 M CB -0.204 32.173 32.600 -0.373 0.000 1.408 77 M HN 0.124 nan 8.290 nan 0.000 0.463 78 Y N 0.242 120.565 120.300 0.038 0.000 2.457 78 Y HA 0.415 4.965 4.550 0.000 0.000 0.263 78 Y C 1.249 177.173 175.900 0.041 0.000 1.164 78 Y CA 0.038 58.171 58.100 0.054 0.000 1.274 78 Y CB -0.158 38.358 38.460 0.094 0.000 1.097 78 Y HN 0.289 nan 8.280 nan 0.000 0.523 79 A N 1.177 124.075 122.820 0.130 0.000 2.362 79 A HA -0.192 4.128 4.320 0.000 0.000 0.290 79 A C -2.482 175.174 177.584 0.120 0.000 1.441 79 A CA -0.070 52.026 52.037 0.097 0.000 0.743 79 A CB -1.770 17.265 19.000 0.059 0.000 1.125 79 A HN 0.229 nan 8.150 nan 0.000 0.378 80 P HA 0.314 nan 4.420 nan 0.000 0.275 80 P C 0.086 177.451 177.300 0.109 0.000 1.228 80 P CA 0.043 63.205 63.100 0.104 0.000 0.786 80 P CB 0.764 32.497 31.700 0.056 0.000 0.927 81 D N 0.134 120.606 120.400 0.119 0.000 2.327 81 D HA 0.111 4.751 4.640 0.000 0.000 0.205 81 D C 0.032 176.484 176.300 0.254 0.000 0.989 81 D CA 0.763 54.875 54.000 0.188 0.000 0.873 81 D CB 0.428 41.347 40.800 0.198 0.000 0.955 81 D HN 0.063 nan 8.370 nan 0.000 0.515 82 V N 0.396 120.371 119.914 0.101 0.000 2.891 82 V HA 0.342 4.462 4.120 0.000 0.000 0.304 82 V C -1.692 174.311 176.094 -0.152 0.000 1.171 82 V CA -0.792 61.459 62.300 -0.082 0.000 0.943 82 V CB 2.227 33.879 31.823 -0.285 0.000 1.037 82 V HN -0.279 nan 8.190 nan 0.000 0.427 83 V N 6.631 126.414 119.914 -0.219 0.000 2.357 83 V HA 0.561 4.681 4.120 0.000 0.000 0.284 83 V C -0.162 175.794 176.094 -0.231 0.000 1.018 83 V CA -0.411 61.720 62.300 -0.281 0.000 0.841 83 V CB 1.710 33.230 31.823 -0.504 0.000 0.991 83 V HN 0.905 nan 8.190 nan 0.000 0.437 84 V N 6.531 126.317 119.914 -0.213 0.000 2.417 84 V HA 0.635 4.755 4.120 0.000 0.000 0.291 84 V C -0.539 175.503 176.094 -0.087 0.000 1.024 84 V CA -0.535 61.664 62.300 -0.168 0.000 0.861 84 V CB 1.547 33.183 31.823 -0.312 0.000 0.985 84 V HN 0.688 nan 8.190 nan 0.000 0.436 85 L N 6.251 127.487 121.223 0.022 0.000 2.265 85 L HA 0.751 5.091 4.340 0.000 0.000 0.288 85 L C 0.577 177.571 176.870 0.206 0.000 1.058 85 L CA -0.245 54.642 54.840 0.080 0.000 0.809 85 L CB 1.369 43.496 42.059 0.114 0.000 1.179 85 L HN 0.881 nan 8.230 nan 0.000 0.429 86 A N 2.773 125.707 122.820 0.191 0.000 3.105 86 A HA 0.602 4.922 4.320 0.000 0.000 0.336 86 A C 0.797 178.501 177.584 0.200 0.000 1.042 86 A CA 0.139 52.322 52.037 0.243 0.000 0.851 86 A CB 0.349 19.453 19.000 0.175 0.000 1.068 86 A HN 0.995 nan 8.150 nan 0.000 0.477 87 G N -0.164 108.753 108.800 0.196 0.000 2.131 87 G HA2 -0.216 3.744 3.960 0.000 0.000 0.223 87 G HA3 -0.216 3.744 3.960 0.000 0.000 0.223 87 G C -0.115 174.905 174.900 0.200 0.000 0.990 87 G CA 0.057 45.256 45.100 0.165 0.000 0.671 87 G HN 1.101 nan 8.290 nan 0.000 0.521 88 F N 2.117 122.102 119.950 0.059 0.000 2.466 88 F HA 0.592 5.119 4.527 0.000 0.000 0.363 88 F C 1.129 176.946 175.800 0.029 0.000 1.109 88 F CA -1.200 56.825 58.000 0.043 0.000 1.161 88 F CB 0.497 39.514 39.000 0.029 0.000 1.117 88 F HN 0.038 nan 8.300 nan 0.000 0.539 89 M N 6.478 125.881 119.600 -0.327 0.000 2.854 89 M HA 0.179 4.659 4.480 0.000 0.000 0.251 89 M C 0.067 176.115 176.300 -0.420 0.000 1.301 89 M CA 0.259 55.394 55.300 -0.275 0.000 1.059 89 M CB -1.215 31.291 32.600 -0.158 0.000 1.419 89 M HN 0.473 nan 8.290 nan 0.000 0.467 90 R N 1.572 121.648 120.500 -0.708 0.000 2.562 90 R HA 0.587 4.927 4.340 0.000 0.000 0.298 90 R C -0.548 175.591 176.300 -0.268 0.000 0.961 90 R CA -0.709 55.059 56.100 -0.553 0.000 0.881 90 R CB 1.362 31.183 30.300 -0.799 0.000 1.159 90 R HN 0.297 nan 8.270 nan 0.000 0.450 91 I N 2.904 123.371 120.570 -0.171 0.000 2.505 91 I HA 0.205 4.375 4.170 0.000 0.000 0.287 91 I C -0.524 175.552 176.117 -0.067 0.000 1.104 91 I CA -0.106 61.147 61.300 -0.078 0.000 1.387 91 I CB 0.330 38.296 38.000 -0.058 0.000 1.404 91 I HN 0.372 nan 8.210 nan 0.000 0.528 92 L N 6.199 127.411 121.223 -0.019 0.000 2.397 92 L HA 0.329 4.669 4.340 0.000 0.000 0.271 92 L C 1.026 177.925 176.870 0.049 0.000 1.148 92 L CA -0.373 54.444 54.840 -0.038 0.000 0.825 92 L CB 0.915 42.969 42.059 -0.008 0.000 1.117 92 L HN 0.931 nan 8.230 nan 0.000 0.456 93 S N 1.964 117.712 115.700 0.080 0.000 2.592 93 S HA 0.264 4.734 4.470 0.000 0.000 0.271 93 S C -1.842 172.864 174.600 0.177 0.000 1.326 93 S CA -1.128 57.141 58.200 0.116 0.000 1.024 93 S CB 1.198 64.467 63.200 0.115 0.000 0.921 93 S HN 0.416 nan 8.310 nan 0.000 0.527 94 P HA -0.050 nan 4.420 nan 0.000 0.218 94 P C 1.478 178.863 177.300 0.141 0.000 1.148 94 P CA 1.770 64.945 63.100 0.126 0.000 0.822 94 P CB -0.209 31.541 31.700 0.084 0.000 0.784 95 A N -1.212 121.690 122.820 0.136 0.000 1.898 95 A HA -0.186 4.134 4.320 0.000 0.000 0.216 95 A C 2.103 179.781 177.584 0.156 0.000 1.181 95 A CA 1.251 53.357 52.037 0.115 0.000 0.620 95 A CB -1.761 17.290 19.000 0.086 0.000 0.819 95 A HN 0.152 nan 8.150 nan 0.000 0.442 96 F N 0.777 120.778 119.950 0.085 0.000 2.102 96 F HA -0.162 4.365 4.527 0.000 0.000 0.298 96 F C 2.261 178.192 175.800 0.219 0.000 1.105 96 F CA 2.031 60.118 58.000 0.146 0.000 1.239 96 F CB -0.355 38.742 39.000 0.160 0.000 0.991 96 F HN 0.027 nan 8.300 nan 0.000 0.474 97 V N -0.223 119.954 119.914 0.438 0.000 2.332 97 V HA -0.339 3.781 4.120 0.000 0.000 0.248 97 V C 2.451 178.640 176.094 0.158 0.000 1.055 97 V CA 2.215 64.707 62.300 0.321 0.000 1.038 97 V CB -1.102 30.880 31.823 0.263 0.000 0.651 97 V HN 0.390 nan 8.190 nan 0.000 0.450 98 S N -1.161 114.604 115.700 0.109 0.000 2.382 98 S HA -0.259 4.211 4.470 0.000 0.000 0.228 98 S C 1.934 176.511 174.600 -0.038 0.000 1.027 98 S CA 1.762 59.987 58.200 0.043 0.000 0.991 98 S CB -0.488 62.738 63.200 0.043 0.000 0.823 98 S HN 0.800 nan 8.310 nan 0.000 0.469 99 H N 0.043 118.980 119.070 -0.223 0.000 2.387 99 H HA -0.061 4.495 4.556 0.000 0.000 0.299 99 H C 0.492 175.454 175.328 -0.610 0.000 1.090 99 H CA 1.475 57.239 56.048 -0.473 0.000 1.332 99 H CB -0.072 29.255 29.762 -0.724 0.000 1.386 99 H HN 0.437 nan 8.280 nan 0.000 0.516 100 Y N -0.163 120.023 120.300 -0.190 0.000 2.708 100 Y HA 0.426 4.976 4.550 0.000 0.000 0.287 100 Y C 1.680 177.535 175.900 -0.076 0.000 1.145 100 Y CA 0.011 58.000 58.100 -0.185 0.000 1.249 100 Y CB -0.500 37.833 38.460 -0.211 0.000 1.152 100 Y HN 0.372 nan 8.280 nan 0.000 0.532 101 A N 1.041 123.869 122.820 0.014 0.000 2.670 101 A HA -0.359 3.961 4.320 0.000 0.000 0.276 101 A C 2.188 179.815 177.584 0.070 0.000 1.338 101 A CA 2.213 54.271 52.037 0.034 0.000 1.103 101 A CB -1.381 17.611 19.000 -0.012 0.000 0.491 101 A HN 0.615 nan 8.150 nan 0.000 0.413 102 G N -1.879 106.942 108.800 0.036 0.000 3.639 102 G HA2 0.436 4.396 3.960 0.000 0.000 0.279 102 G HA3 0.436 4.396 3.960 0.000 0.000 0.279 102 G C 0.741 175.774 174.900 0.222 0.000 1.312 102 G CA 0.421 45.525 45.100 0.006 0.000 1.355 102 G HN 0.544 nan 8.290 nan 0.000 0.595 103 R N -0.929 119.691 120.500 0.200 0.000 2.541 103 R HA 0.219 4.559 4.340 0.000 0.000 0.332 103 R C -0.587 175.713 176.300 0.000 0.000 0.951 103 R CA -0.425 55.755 56.100 0.132 0.000 1.136 103 R CB 0.602 31.007 30.300 0.175 0.000 1.449 103 R HN 0.260 nan 8.270 nan 0.000 0.531 104 L N 2.023 123.306 121.223 0.101 0.000 2.276 104 L HA 0.463 4.803 4.340 0.000 0.000 0.286 104 L C -1.019 175.865 176.870 0.023 0.000 1.024 104 L CA -0.293 54.574 54.840 0.045 0.000 0.826 104 L CB 1.014 43.156 42.059 0.139 0.000 1.211 104 L HN -0.063 nan 8.230 nan 0.000 0.422 105 L N 4.957 126.114 121.223 -0.110 0.000 2.334 105 L HA 0.627 4.967 4.340 0.000 0.000 0.272 105 L C -0.215 176.598 176.870 -0.096 0.000 1.020 105 L CA -0.638 54.101 54.840 -0.167 0.000 0.812 105 L CB 1.901 43.841 42.059 -0.198 0.000 1.264 105 L HN 0.665 nan 8.230 nan 0.000 0.439 106 N N 1.302 119.851 118.700 -0.251 0.000 2.405 106 N HA 0.447 5.187 4.740 0.000 0.000 0.274 106 N C -1.968 173.305 175.510 -0.395 0.000 1.170 106 N CA -0.562 52.343 53.050 -0.242 0.000 0.848 106 N CB 3.010 41.306 38.487 -0.318 0.000 1.629 106 N HN 0.549 nan 8.380 nan 0.000 0.481 107 I N 1.946 122.326 120.570 -0.318 0.000 2.406 107 I HA 0.343 4.513 4.170 0.000 0.000 0.290 107 I C -1.248 174.853 176.117 -0.026 0.000 0.999 107 I CA -0.391 60.673 61.300 -0.393 0.000 1.124 107 I CB 0.947 38.487 38.000 -0.768 0.000 1.289 107 I HN 0.616 nan 8.210 nan 0.000 0.441 108 H N 8.480 127.524 119.070 -0.044 0.000 2.505 108 H HA 0.532 5.088 4.556 0.000 0.000 0.338 108 H C -2.382 172.930 175.328 -0.027 0.000 1.057 108 H CA -2.371 53.689 56.048 0.020 0.000 1.202 108 H CB 1.910 31.727 29.762 0.092 0.000 1.466 108 H HN 0.289 nan 8.280 nan 0.000 0.499 109 P HA 0.076 nan 4.420 nan 0.000 0.238 109 P C -0.750 176.285 177.300 -0.441 0.000 1.714 109 P CA 0.279 63.149 63.100 -0.384 0.000 0.908 109 P CB -0.115 31.411 31.700 -0.290 0.000 1.893 110 S N 0.296 115.846 115.700 -0.250 0.000 2.587 110 S HA 0.295 4.765 4.470 0.000 0.000 0.269 110 S C -1.182 173.473 174.600 0.091 0.000 1.154 110 S CA -0.682 57.556 58.200 0.064 0.000 0.824 110 S CB 0.807 64.139 63.200 0.220 0.000 1.118 110 S HN -0.021 nan 8.310 nan 0.000 0.462 111 L N 3.841 125.135 121.223 0.118 0.000 2.384 111 L HA 0.338 4.678 4.340 0.000 0.000 0.258 111 L C -0.360 176.521 176.870 0.017 0.000 1.266 111 L CA 0.117 54.986 54.840 0.049 0.000 1.162 111 L CB -0.930 41.156 42.059 0.044 0.000 1.375 111 L HN 0.634 nan 8.230 nan 0.000 0.420 112 L N 5.421 126.666 121.223 0.036 0.000 2.578 112 L HA 0.045 4.385 4.340 0.000 0.000 0.279 112 L C -1.663 175.178 176.870 -0.048 0.000 1.227 112 L CA -1.087 53.739 54.840 -0.023 0.000 0.900 112 L CB 0.052 42.065 42.059 -0.077 0.000 1.144 112 L HN 0.364 nan 8.230 nan 0.000 0.496 113 P HA 0.326 nan 4.420 nan 0.000 0.292 113 P C -1.017 176.214 177.300 -0.115 0.000 1.326 113 P CA -0.489 62.556 63.100 -0.091 0.000 0.787 113 P CB 1.275 32.923 31.700 -0.086 0.000 0.903 114 K N 3.118 123.449 120.400 -0.115 0.000 2.636 114 K HA 0.231 4.551 4.320 0.000 0.000 0.268 114 K C -1.022 175.508 176.600 -0.117 0.000 0.958 114 K CA -0.583 55.540 56.287 -0.273 0.000 0.875 114 K CB 0.560 32.825 32.500 -0.392 0.000 1.382 114 K HN 0.077 nan 8.250 nan 0.000 0.405 115 Y N 0.042 120.377 120.300 0.058 0.000 3.001 115 Y HA -0.160 4.390 4.550 0.000 0.000 0.207 115 Y C -2.036 173.995 175.900 0.219 0.000 1.231 115 Y CA 0.597 58.747 58.100 0.083 0.000 1.024 115 Y CB -1.788 36.691 38.460 0.032 0.000 1.267 115 Y HN 0.568 nan 8.280 nan 0.000 0.501 116 P HA 0.064 nan 4.420 nan 0.000 0.269 116 P C 1.247 178.612 177.300 0.110 0.000 1.376 116 P CA 1.439 64.576 63.100 0.062 0.000 0.775 116 P CB 0.213 31.858 31.700 -0.092 0.000 1.345 117 G N -0.955 107.986 108.800 0.234 0.000 3.099 117 G HA2 0.600 4.560 3.960 0.000 0.000 0.151 117 G HA3 0.600 4.560 3.960 0.000 0.000 0.151 117 G C -0.733 174.282 174.900 0.191 0.000 1.265 117 G CA -0.497 44.707 45.100 0.173 0.000 0.981 117 G HN 0.048 nan 8.290 nan 0.000 0.601 118 L N -2.102 119.201 121.223 0.132 0.000 2.335 118 L HA 0.504 4.844 4.340 0.000 0.000 0.268 118 L C 0.251 177.181 176.870 0.100 0.000 1.016 118 L CA -0.876 54.006 54.840 0.069 0.000 0.805 118 L CB 1.030 43.124 42.059 0.059 0.000 1.311 118 L HN 0.736 nan 8.230 nan 0.000 0.456 119 H N -1.685 117.380 119.070 -0.007 0.000 2.690 119 H HA -0.200 4.356 4.556 0.000 0.000 0.309 119 H C 1.434 176.690 175.328 -0.121 0.000 1.138 119 H CA 0.648 56.679 56.048 -0.029 0.000 1.142 119 H CB -1.553 28.188 29.762 -0.034 0.000 1.410 119 H HN 0.850 nan 8.280 nan 0.000 0.409 120 T N -3.929 110.555 114.554 -0.116 0.000 2.665 120 T HA -0.301 4.049 4.350 0.000 0.000 0.268 120 T C 1.743 176.173 174.700 -0.449 0.000 1.035 120 T CA 1.884 63.814 62.100 -0.282 0.000 1.151 120 T CB -0.136 68.573 68.868 -0.266 0.000 0.862 120 T HN 0.714 nan 8.240 nan 0.000 0.438 121 H N 0.976 119.997 119.070 -0.081 0.000 2.456 121 H HA 0.064 4.620 4.556 0.000 0.000 0.296 121 H C 2.585 177.800 175.328 -0.188 0.000 1.079 121 H CA 1.562 57.549 56.048 -0.101 0.000 1.322 121 H CB -0.197 29.588 29.762 0.038 0.000 1.388 121 H HN 0.466 nan 8.280 nan 0.000 0.538 122 R N 1.208 121.682 120.500 -0.043 0.000 2.062 122 R HA -0.082 4.258 4.340 0.000 0.000 0.229 122 R C 2.183 178.360 176.300 -0.206 0.000 1.128 122 R CA 1.037 57.096 56.100 -0.068 0.000 0.960 122 R CB 0.084 30.389 30.300 0.008 0.000 0.855 122 R HN 0.263 nan 8.270 nan 0.000 0.432 123 Q N -0.359 119.219 119.800 -0.370 0.000 2.167 123 Q HA -0.074 4.266 4.340 0.000 0.000 0.202 123 Q C 2.025 177.648 176.000 -0.629 0.000 0.970 123 Q CA 1.322 56.810 55.803 -0.526 0.000 0.855 123 Q CB 0.017 28.278 28.738 -0.795 0.000 0.911 123 Q HN 0.485 nan 8.270 nan 0.000 0.438 124 A N 0.334 122.702 122.820 -0.754 0.000 1.972 124 A HA -0.157 4.163 4.320 0.000 0.000 0.219 124 A C 1.893 179.341 177.584 -0.226 0.000 1.169 124 A CA 0.944 52.673 52.037 -0.514 0.000 0.635 124 A CB -0.267 18.280 19.000 -0.756 0.000 0.810 124 A HN 0.274 nan 8.150 nan 0.000 0.446 125 L N -0.243 120.868 121.223 -0.187 0.000 2.102 125 L HA -0.001 4.339 4.340 0.000 0.000 0.202 125 L C 2.233 179.058 176.870 -0.075 0.000 1.076 125 L CA 1.919 56.705 54.840 -0.091 0.000 0.761 125 L CB -0.855 41.168 42.059 -0.059 0.000 0.921 125 L HN 0.490 nan 8.230 nan 0.000 0.444 126 E N -0.178 119.965 120.200 -0.094 0.000 2.021 126 E HA -0.283 4.067 4.350 0.000 0.000 0.200 126 E C 1.741 178.316 176.600 -0.042 0.000 1.015 126 E CA 1.935 58.296 56.400 -0.065 0.000 0.824 126 E CB -0.404 29.251 29.700 -0.076 0.000 0.762 126 E HN 0.609 nan 8.360 nan 0.000 0.454 127 N N -0.107 118.569 118.700 -0.040 0.000 2.513 127 N HA -0.112 4.628 4.740 0.000 0.000 0.187 127 N C 0.923 176.434 175.510 0.002 0.000 1.056 127 N CA 0.257 53.311 53.050 0.007 0.000 0.907 127 N CB -0.053 38.478 38.487 0.074 0.000 0.954 127 N HN 0.310 nan 8.380 nan 0.000 0.445 128 G N 1.611 110.401 108.800 -0.017 0.000 2.176 128 G HA2 -0.268 3.692 3.960 0.000 0.000 0.252 128 G HA3 -0.268 3.692 3.960 0.000 0.000 0.252 128 G C -0.636 174.257 174.900 -0.012 0.000 1.024 128 G CA 0.003 45.094 45.100 -0.015 0.000 0.755 128 G HN 0.331 nan 8.290 nan 0.000 0.507 129 D N -0.190 120.207 120.400 -0.005 0.000 2.506 129 D HA 0.316 4.956 4.640 0.000 0.000 0.234 129 D C 1.384 177.673 176.300 -0.019 0.000 1.143 129 D CA 0.194 54.200 54.000 0.008 0.000 0.871 129 D CB 0.606 41.428 40.800 0.037 0.000 1.190 129 D HN 0.113 nan 8.370 nan 0.000 0.459 130 E N 0.830 121.015 120.200 -0.025 0.000 2.340 130 E HA 0.021 4.371 4.350 0.000 0.000 0.194 130 E C -0.008 176.547 176.600 -0.075 0.000 0.996 130 E CA 0.464 56.823 56.400 -0.068 0.000 0.869 130 E CB 0.114 29.776 29.700 -0.063 0.000 0.835 130 E HN 0.731 nan 8.360 nan 0.000 0.493 131 E N -0.796 119.398 120.200 -0.011 0.000 2.343 131 E HA 0.439 4.789 4.350 0.000 0.000 0.278 131 E C -0.726 175.953 176.600 0.132 0.000 0.910 131 E CA -0.731 55.685 56.400 0.026 0.000 0.757 131 E CB 1.704 31.408 29.700 0.006 0.000 1.218 131 E HN -0.117 nan 8.360 nan 0.000 0.435 132 H N 1.504 120.587 119.070 0.022 0.000 3.436 132 H HA 0.917 5.473 4.556 0.000 0.000 0.312 132 H C -0.168 175.185 175.328 0.041 0.000 1.675 132 H CA 0.357 56.439 56.048 0.056 0.000 1.361 132 H CB 1.803 31.609 29.762 0.073 0.000 1.731 132 H HN 0.918 nan 8.280 nan 0.000 0.732 133 G N -0.913 107.581 108.800 -0.510 0.000 2.367 133 G HA2 0.378 4.338 3.960 0.000 0.000 0.272 133 G HA3 0.378 4.338 3.960 0.000 0.000 0.272 133 G C -1.220 173.434 174.900 -0.411 0.000 1.271 133 G CA 0.010 44.907 45.100 -0.339 0.000 0.893 133 G HN 0.729 nan 8.290 nan 0.000 0.485 134 T N -1.286 113.151 114.554 -0.195 0.000 2.883 134 T HA 0.752 5.102 4.350 0.000 0.000 0.301 134 T C -1.172 173.486 174.700 -0.069 0.000 1.158 134 T CA 0.229 62.240 62.100 -0.148 0.000 1.007 134 T CB 1.687 70.472 68.868 -0.138 0.000 1.186 134 T HN 1.224 nan 8.240 nan 0.000 0.499 135 S N 1.326 117.010 115.700 -0.026 0.000 2.571 135 S HA 0.645 5.115 4.470 0.000 0.000 0.284 135 S C -1.012 173.598 174.600 0.016 0.000 1.128 135 S CA -0.651 57.562 58.200 0.022 0.000 0.970 135 S CB 1.746 64.994 63.200 0.079 0.000 1.039 135 S HN 0.692 nan 8.310 nan 0.000 0.485 136 V N 5.547 125.436 119.914 -0.041 0.000 2.472 136 V HA 0.612 4.732 4.120 0.000 0.000 0.290 136 V C -0.069 176.030 176.094 0.008 0.000 1.037 136 V CA -0.405 61.807 62.300 -0.148 0.000 0.908 136 V CB 1.036 32.734 31.823 -0.208 0.000 0.985 136 V HN 1.034 nan 8.190 nan 0.000 0.454 137 H N 2.596 121.607 119.070 -0.098 0.000 2.990 137 H HA 0.507 5.063 4.556 0.000 0.000 0.336 137 H C -1.837 173.460 175.328 -0.053 0.000 1.306 137 H CA -1.010 55.013 56.048 -0.043 0.000 1.118 137 H CB 1.248 31.027 29.762 0.029 0.000 1.856 137 H HN 0.335 nan 8.280 nan 0.000 0.538 138 F N 0.723 120.762 119.950 0.148 0.000 2.384 138 F HA 0.318 4.845 4.527 0.000 0.000 0.338 138 F C 0.460 176.365 175.800 0.175 0.000 1.103 138 F CA -0.411 57.642 58.000 0.088 0.000 1.157 138 F CB 1.499 40.575 39.000 0.126 0.000 1.167 138 F HN 0.231 nan 8.300 nan 0.000 0.529 139 V N 2.786 122.885 119.914 0.309 0.000 2.383 139 V HA 0.487 4.607 4.120 0.000 0.000 0.275 139 V C 0.018 176.259 176.094 0.246 0.000 1.036 139 V CA -0.439 62.027 62.300 0.278 0.000 0.889 139 V CB 1.014 32.957 31.823 0.200 0.000 0.985 139 V HN 0.895 nan 8.190 nan 0.000 0.459 140 T N -0.098 114.585 114.554 0.215 0.000 2.901 140 T HA 0.440 4.790 4.350 0.000 0.000 0.293 140 T C -0.501 174.275 174.700 0.127 0.000 1.084 140 T CA -0.705 61.487 62.100 0.154 0.000 1.008 140 T CB 2.085 71.029 68.868 0.126 0.000 1.170 140 T HN 0.391 nan 8.240 nan 0.000 0.509 141 D N 1.016 121.477 120.400 0.102 0.000 3.110 141 D HA 0.257 4.897 4.640 0.000 0.000 0.254 141 D C -0.068 176.270 176.300 0.064 0.000 1.283 141 D CA -0.246 53.805 54.000 0.085 0.000 0.944 141 D CB -0.046 40.802 40.800 0.081 0.000 1.066 141 D HN 0.449 nan 8.370 nan 0.000 0.496 142 E N -0.193 120.044 120.200 0.061 0.000 2.316 142 E HA 0.205 4.555 4.350 0.000 0.000 0.258 142 E C 1.456 178.076 176.600 0.034 0.000 0.952 142 E CA -0.859 55.569 56.400 0.046 0.000 0.818 142 E CB 1.347 31.077 29.700 0.049 0.000 1.260 142 E HN 0.010 nan 8.360 nan 0.000 0.416 143 L N 0.384 121.621 121.223 0.024 0.000 2.010 143 L HA -0.235 4.105 4.340 0.000 0.000 0.219 143 L C 1.203 178.075 176.870 0.003 0.000 1.077 143 L CA 1.597 56.444 54.840 0.012 0.000 0.773 143 L CB -0.823 41.241 42.059 0.008 0.000 0.892 143 L HN 0.539 nan 8.230 nan 0.000 0.436 144 D N -0.049 120.352 120.400 0.003 0.000 2.283 144 D HA 0.117 4.757 4.640 0.000 0.000 0.248 144 D C 1.216 177.512 176.300 -0.007 0.000 1.072 144 D CA -0.074 53.916 54.000 -0.017 0.000 0.929 144 D CB 1.247 42.037 40.800 -0.017 0.000 1.182 144 D HN 0.065 nan 8.370 nan 0.000 0.433 145 G N -0.009 108.761 108.800 -0.050 0.000 2.653 145 G HA2 0.360 4.320 3.960 0.000 0.000 0.212 145 G HA3 0.360 4.320 3.960 0.000 0.000 0.212 145 G C 0.852 175.803 174.900 0.086 0.000 1.138 145 G CA 0.255 45.346 45.100 -0.015 0.000 0.782 145 G HN 1.076 nan 8.290 nan 0.000 0.535 146 G N -0.821 108.027 108.800 0.080 0.000 2.428 146 G HA2 0.163 4.123 3.960 0.000 0.000 0.681 146 G HA3 0.163 4.123 3.960 0.000 0.000 0.681 146 G C -3.173 171.833 174.900 0.176 0.000 1.340 146 G CA -0.641 44.570 45.100 0.185 0.000 0.915 146 G HN 0.149 nan 8.290 nan 0.000 0.645 147 P HA 0.370 nan 4.420 nan 0.000 0.268 147 P C 0.421 177.883 177.300 0.270 0.000 1.204 147 P CA -0.029 63.201 63.100 0.217 0.000 0.768 147 P CB 1.187 33.028 31.700 0.234 0.000 0.842 148 V N 5.157 125.171 119.914 0.166 0.000 2.686 148 V HA 0.040 4.160 4.120 0.000 0.000 0.295 148 V C 1.865 178.064 176.094 0.175 0.000 1.055 148 V CA 0.405 62.803 62.300 0.164 0.000 1.050 148 V CB 0.559 32.432 31.823 0.083 0.000 0.984 148 V HN 0.476 nan 8.190 nan 0.000 0.482 149 I N 3.628 124.293 120.570 0.158 0.000 3.039 149 I HA 0.253 4.423 4.170 0.000 0.000 0.270 149 I C -0.080 176.181 176.117 0.240 0.000 1.150 149 I CA 0.757 62.172 61.300 0.191 0.000 1.448 149 I CB 0.462 38.522 38.000 0.100 0.000 1.197 149 I HN 0.386 nan 8.210 nan 0.000 0.450 150 L N 0.506 121.821 121.223 0.154 0.000 2.549 150 L HA 0.446 4.786 4.340 0.000 0.000 0.259 150 L C -1.639 175.273 176.870 0.069 0.000 0.934 150 L CA -0.166 54.766 54.840 0.152 0.000 0.865 150 L CB 1.996 44.123 42.059 0.114 0.000 1.352 150 L HN 0.049 nan 8.230 nan 0.000 0.410 151 Q N 2.693 122.537 119.800 0.073 0.000 2.377 151 Q HA 0.909 5.249 4.340 0.000 0.000 0.271 151 Q C -1.196 174.819 176.000 0.024 0.000 1.077 151 Q CA -0.967 54.855 55.803 0.031 0.000 0.820 151 Q CB 2.505 31.262 28.738 0.031 0.000 1.347 151 Q HN 0.808 nan 8.270 nan 0.000 0.444 152 A N 1.960 124.775 122.820 -0.008 0.000 2.331 152 A HA 0.606 4.926 4.320 0.000 0.000 0.320 152 A C -1.016 176.557 177.584 -0.019 0.000 1.138 152 A CA -0.628 51.404 52.037 -0.009 0.000 0.790 152 A CB 1.000 19.984 19.000 -0.028 0.000 1.206 152 A HN 0.510 nan 8.150 nan 0.000 0.470 153 K N 0.695 121.095 120.400 0.000 0.000 2.174 153 K HA 0.650 4.970 4.320 0.000 0.000 0.275 153 K C -1.004 175.599 176.600 0.004 0.000 1.015 153 K CA 0.031 56.320 56.287 0.003 0.000 0.933 153 K CB 1.495 34.003 32.500 0.013 0.000 1.025 153 K HN 0.410 nan 8.250 nan 0.000 0.463 154 V N 5.753 125.674 119.914 0.011 0.000 2.733 154 V HA 0.454 4.574 4.120 0.000 0.000 0.306 154 V C -2.489 173.624 176.094 0.031 0.000 1.084 154 V CA -1.794 60.523 62.300 0.029 0.000 0.905 154 V CB 2.198 34.035 31.823 0.023 0.000 1.010 154 V HN 0.777 nan 8.190 nan 0.000 0.424 155 P HA 0.403 nan 4.420 nan 0.000 0.288 155 P C -0.977 176.218 177.300 -0.176 0.000 1.267 155 P CA -0.328 62.695 63.100 -0.129 0.000 0.815 155 P CB 1.797 33.376 31.700 -0.202 0.000 0.989 156 V N 4.207 123.971 119.914 -0.249 0.000 2.472 156 V HA 0.361 4.481 4.120 0.000 0.000 0.290 156 V C 0.090 175.953 176.094 -0.385 0.000 1.037 156 V CA -0.259 61.948 62.300 -0.156 0.000 0.908 156 V CB 0.389 32.181 31.823 -0.052 0.000 0.985 156 V HN 0.378 nan 8.190 nan 0.000 0.454 157 F N 1.925 121.888 119.950 0.021 0.000 2.470 157 F HA 0.620 5.147 4.527 0.000 0.000 0.329 157 F C 1.316 177.121 175.800 0.009 0.000 1.072 157 F CA 0.014 58.021 58.000 0.013 0.000 0.989 157 F CB 1.645 40.651 39.000 0.010 0.000 1.193 157 F HN 0.573 nan 8.300 nan 0.000 0.481 158 A N 2.164 125.078 122.820 0.157 0.000 1.863 158 A HA -0.156 4.164 4.320 0.000 0.000 0.218 158 A C 2.044 179.671 177.584 0.073 0.000 1.233 158 A CA 1.984 54.072 52.037 0.085 0.000 0.655 158 A CB -1.548 17.495 19.000 0.073 0.000 0.839 158 A HN 0.981 nan 8.150 nan 0.000 0.454 159 G N -0.175 108.672 108.800 0.077 0.000 3.352 159 G HA2 0.296 4.256 3.960 0.000 0.000 0.236 159 G HA3 0.296 4.256 3.960 0.000 0.000 0.236 159 G C -0.520 174.414 174.900 0.055 0.000 1.324 159 G CA 0.192 45.321 45.100 0.049 0.000 1.404 159 G HN 0.406 nan 8.290 nan 0.000 0.542 160 D N 1.094 121.537 120.400 0.073 0.000 2.349 160 D HA 0.224 4.864 4.640 0.000 0.000 0.266 160 D C 1.837 178.160 176.300 0.039 0.000 1.293 160 D CA 0.194 54.238 54.000 0.073 0.000 0.926 160 D CB 0.801 41.657 40.800 0.092 0.000 1.090 160 D HN 0.287 nan 8.370 nan 0.000 0.502 161 S N 3.374 119.090 115.700 0.028 0.000 2.249 161 S HA -0.246 4.224 4.470 0.000 0.000 0.410 161 S C 1.290 175.897 174.600 0.012 0.000 1.341 161 S CA 0.664 58.871 58.200 0.012 0.000 2.520 161 S CB -0.031 63.172 63.200 0.005 0.000 0.879 161 S HN 0.678 nan 8.310 nan 0.000 0.355 162 E N 0.091 120.294 120.200 0.005 0.000 2.467 162 E HA 0.150 4.500 4.350 0.000 0.000 0.213 162 E C -0.972 175.624 176.600 -0.006 0.000 0.823 162 E CA -0.124 56.279 56.400 0.006 0.000 1.233 162 E CB 0.478 30.180 29.700 0.003 0.000 1.233 162 E HN 0.468 nan 8.360 nan 0.000 0.585 163 D N 1.060 121.451 120.400 -0.015 0.000 2.225 163 D HA 0.219 4.859 4.640 0.000 0.000 0.248 163 D C -0.920 175.372 176.300 -0.013 0.000 1.096 163 D CA 0.225 54.206 54.000 -0.032 0.000 0.863 163 D CB 1.244 42.017 40.800 -0.045 0.000 1.156 163 D HN 0.001 nan 8.370 nan 0.000 0.450 164 D N 1.319 121.706 120.400 -0.021 0.000 3.069 164 D HA -0.104 4.536 4.640 0.000 0.000 0.206 164 D C 0.270 176.600 176.300 0.049 0.000 1.046 164 D CA 0.237 54.238 54.000 0.001 0.000 0.860 164 D CB -1.154 39.647 40.800 0.002 0.000 1.056 164 D HN 0.390 nan 8.370 nan 0.000 0.450 165 I N -1.273 119.317 120.570 0.033 0.000 3.680 165 I HA -0.050 4.120 4.170 0.000 0.000 0.261 165 I C 1.994 178.119 176.117 0.013 0.000 1.121 165 I CA 0.386 61.752 61.300 0.109 0.000 1.429 165 I CB -0.123 37.954 38.000 0.128 0.000 1.719 165 I HN -0.066 nan 8.210 nan 0.000 0.413 166 T N 1.530 115.986 114.554 -0.163 0.000 2.668 166 T HA -0.089 4.261 4.350 0.000 0.000 0.262 166 T C 1.767 176.295 174.700 -0.286 0.000 1.045 166 T CA 1.678 63.489 62.100 -0.481 0.000 1.152 166 T CB -0.315 68.330 68.868 -0.372 0.000 0.864 166 T HN 0.381 nan 8.240 nan 0.000 0.419 167 A N 0.982 123.709 122.820 -0.155 0.000 2.123 167 A HA 0.144 4.464 4.320 0.000 0.000 0.214 167 A C 2.240 179.766 177.584 -0.097 0.000 1.152 167 A CA 0.961 52.928 52.037 -0.118 0.000 0.728 167 A CB -0.449 18.505 19.000 -0.077 0.000 0.814 167 A HN 0.403 nan 8.150 nan 0.000 0.464 168 R N -0.497 119.966 120.500 -0.061 0.000 2.119 168 R HA -0.014 4.326 4.340 0.000 0.000 0.222 168 R C 1.529 177.797 176.300 -0.052 0.000 1.088 168 R CA 1.473 57.556 56.100 -0.029 0.000 0.984 168 R CB -0.204 30.114 30.300 0.031 0.000 0.884 168 R HN 0.241 nan 8.270 nan 0.000 0.447 169 V N 1.050 120.925 119.914 -0.064 0.000 2.407 169 V HA -0.196 3.924 4.120 0.000 0.000 0.245 169 V C 2.415 178.432 176.094 -0.128 0.000 1.041 169 V CA 1.907 64.161 62.300 -0.075 0.000 1.040 169 V CB -0.460 31.358 31.823 -0.008 0.000 0.671 169 V HN 0.470 nan 8.190 nan 0.000 0.455 170 Q N 0.019 119.713 119.800 -0.176 0.000 2.181 170 Q HA -0.230 4.110 4.340 0.000 0.000 0.205 170 Q C 2.111 177.799 176.000 -0.520 0.000 0.980 170 Q CA 2.292 57.910 55.803 -0.308 0.000 0.862 170 Q CB -0.189 28.387 28.738 -0.270 0.000 0.905 170 Q HN 0.661 nan 8.270 nan 0.000 0.429 171 T N 0.899 115.266 114.554 -0.312 0.000 2.788 171 T HA -0.132 4.218 4.350 0.000 0.000 0.268 171 T C 1.673 176.281 174.700 -0.154 0.000 1.044 171 T CA 1.193 63.154 62.100 -0.232 0.000 1.139 171 T CB -0.085 68.721 68.868 -0.103 0.000 0.867 171 T HN 0.319 nan 8.240 nan 0.000 0.454 172 Q N 1.038 120.765 119.800 -0.122 0.000 2.123 172 Q HA -0.007 4.333 4.340 0.000 0.000 0.199 172 Q C 2.261 178.225 176.000 -0.059 0.000 0.966 172 Q CA 1.109 56.870 55.803 -0.069 0.000 0.845 172 Q CB -0.278 28.423 28.738 -0.062 0.000 0.907 172 Q HN 0.656 nan 8.270 nan 0.000 0.439 173 E N -0.038 120.105 120.200 -0.095 0.000 2.077 173 E HA -0.184 4.166 4.350 0.000 0.000 0.193 173 E C 1.706 178.397 176.600 0.151 0.000 0.989 173 E CA 0.907 57.296 56.400 -0.019 0.000 0.800 173 E CB -0.078 29.607 29.700 -0.026 0.000 0.746 173 E HN 0.450 nan 8.360 nan 0.000 0.452 174 H N -0.631 118.450 119.070 0.018 0.000 2.545 174 H HA 0.039 4.595 4.556 0.000 0.000 0.282 174 H C 1.490 176.822 175.328 0.007 0.000 1.020 174 H CA 0.990 57.053 56.048 0.025 0.000 1.243 174 H CB -0.128 29.643 29.762 0.014 0.000 1.377 174 H HN 0.214 nan 8.280 nan 0.000 0.581 175 A N 0.575 123.458 122.820 0.105 0.000 1.944 175 A HA 0.101 4.421 4.320 0.000 0.000 0.207 175 A C 2.309 179.882 177.584 -0.020 0.000 1.265 175 A CA 0.513 52.568 52.037 0.031 0.000 0.712 175 A CB -0.342 18.666 19.000 0.013 0.000 0.915 175 A HN 0.353 nan 8.150 nan 0.000 0.470 176 I N -4.080 116.475 120.570 -0.026 0.000 2.353 176 I HA -0.123 4.047 4.170 0.000 0.000 0.248 176 I C 2.357 178.438 176.117 -0.060 0.000 1.119 176 I CA 1.468 62.715 61.300 -0.089 0.000 1.417 176 I CB -0.531 37.420 38.000 -0.082 0.000 1.078 176 I HN 0.220 nan 8.210 nan 0.000 0.421 177 Y N 2.723 122.947 120.300 -0.127 0.000 2.114 177 Y HA -0.007 4.543 4.550 0.000 0.000 0.284 177 Y C -0.271 175.523 175.900 -0.176 0.000 1.143 177 Y CA 1.002 59.019 58.100 -0.138 0.000 1.135 177 Y CB -2.023 36.392 38.460 -0.075 0.000 0.980 177 Y HN 0.203 nan 8.280 nan 0.000 0.499 178 P HA -0.145 nan 4.420 nan 0.000 0.222 178 P C 1.883 179.069 177.300 -0.189 0.000 1.147 178 P CA 1.145 64.168 63.100 -0.129 0.000 0.790 178 P CB -0.168 31.478 31.700 -0.090 0.000 0.780 179 L N -0.820 120.244 121.223 -0.265 0.000 2.072 179 L HA -0.064 4.276 4.340 0.000 0.000 0.205 179 L C 2.124 178.472 176.870 -0.869 0.000 1.079 179 L CA 1.694 56.223 54.840 -0.518 0.000 0.752 179 L CB -1.065 40.661 42.059 -0.555 0.000 0.906 179 L HN -0.223 nan 8.230 nan 0.000 0.436 180 V N -0.067 119.450 119.914 -0.661 0.000 2.427 180 V HA -0.264 3.856 4.120 0.000 0.000 0.248 180 V C 2.452 178.473 176.094 -0.120 0.000 1.051 180 V CA 2.060 64.075 62.300 -0.474 0.000 1.048 180 V CB -0.428 31.281 31.823 -0.189 0.000 0.666 180 V HN 0.429 nan 8.190 nan 0.000 0.456 181 I N 0.665 121.157 120.570 -0.131 0.000 2.439 181 I HA -0.169 4.001 4.170 0.000 0.000 0.251 181 I C 2.631 178.781 176.117 0.055 0.000 1.139 181 I CA 1.509 62.778 61.300 -0.052 0.000 1.438 181 I CB -0.362 37.528 38.000 -0.183 0.000 1.085 181 I HN 0.468 nan 8.210 nan 0.000 0.427 182 S N 0.252 115.937 115.700 -0.025 0.000 2.383 182 S HA -0.174 4.296 4.470 0.000 0.000 0.227 182 S C 1.812 176.536 174.600 0.206 0.000 1.026 182 S CA 0.461 58.690 58.200 0.048 0.000 0.981 182 S CB -0.554 62.638 63.200 -0.014 0.000 0.818 182 S HN 0.433 nan 8.310 nan 0.000 0.472 183 W N 1.125 122.461 121.300 0.058 0.000 2.355 183 W HA 0.117 4.777 4.660 0.000 0.000 0.309 183 W C 2.194 178.773 176.519 0.099 0.000 1.206 183 W CA -0.183 57.196 57.345 0.057 0.000 1.284 183 W CB -1.566 27.924 29.460 0.051 0.000 1.145 183 W HN 0.393 nan 8.180 nan 0.000 0.502 184 F N 0.961 121.059 119.950 0.247 0.000 2.134 184 F HA -0.112 4.415 4.527 0.000 0.000 0.299 184 F C 2.357 178.225 175.800 0.113 0.000 1.097 184 F CA 2.374 60.473 58.000 0.166 0.000 1.264 184 F CB -0.687 38.379 39.000 0.111 0.000 1.001 184 F HN -0.159 nan 8.300 nan 0.000 0.479 185 A N -0.344 122.623 122.820 0.245 0.000 1.972 185 A HA -0.195 4.125 4.320 0.000 0.000 0.219 185 A C 1.720 179.329 177.584 0.042 0.000 1.169 185 A CA 1.997 54.110 52.037 0.126 0.000 0.635 185 A CB -0.816 18.253 19.000 0.115 0.000 0.810 185 A HN 0.419 nan 8.150 nan 0.000 0.446 186 D N -1.374 119.066 120.400 0.066 0.000 2.355 186 D HA 0.242 4.882 4.640 0.000 0.000 0.218 186 D C 1.379 177.671 176.300 -0.014 0.000 1.004 186 D CA 1.108 55.131 54.000 0.038 0.000 0.880 186 D CB -0.050 40.798 40.800 0.079 0.000 0.911 186 D HN 0.610 nan 8.370 nan 0.000 0.528 187 G N 1.245 110.002 108.800 -0.072 0.000 2.136 187 G HA2 -0.371 3.589 3.960 0.000 0.000 0.242 187 G HA3 -0.371 3.589 3.960 0.000 0.000 0.242 187 G C 1.111 175.969 174.900 -0.069 0.000 0.989 187 G CA 0.190 45.214 45.100 -0.126 0.000 0.682 187 G HN 0.370 nan 8.290 nan 0.000 0.522 188 R N -1.296 119.193 120.500 -0.018 0.000 2.254 188 R HA 0.384 4.724 4.340 0.000 0.000 0.195 188 R C 0.758 177.077 176.300 0.031 0.000 0.957 188 R CA 0.336 56.425 56.100 -0.019 0.000 1.024 188 R CB 0.431 30.681 30.300 -0.082 0.000 0.952 188 R HN 0.389 nan 8.270 nan 0.000 0.484 189 L N 1.207 122.500 121.223 0.117 0.000 2.325 189 L HA 0.426 4.766 4.340 0.000 0.000 0.281 189 L C -0.986 176.070 176.870 0.309 0.000 1.004 189 L CA -0.478 54.535 54.840 0.289 0.000 0.823 189 L CB 1.350 43.704 42.059 0.492 0.000 1.236 189 L HN -0.271 nan 8.230 nan 0.000 0.415 190 K N 3.835 124.407 120.400 0.287 0.000 2.444 190 K HA 0.680 5.000 4.320 0.000 0.000 0.252 190 K C -1.322 175.192 176.600 -0.144 0.000 0.993 190 K CA -0.545 55.760 56.287 0.030 0.000 0.847 190 K CB 1.928 34.294 32.500 -0.223 0.000 1.340 190 K HN 0.493 nan 8.250 nan 0.000 0.446 191 M N 2.885 122.116 119.600 -0.615 0.000 2.134 191 M HA 0.353 4.833 4.480 0.000 0.000 0.310 191 M C -1.754 174.227 176.300 -0.532 0.000 0.966 191 M CA -0.347 54.524 55.300 -0.715 0.000 0.922 191 M CB 0.956 32.785 32.600 -1.285 0.000 1.537 191 M HN 0.659 nan 8.290 nan 0.000 0.424 192 H N 3.880 122.994 119.070 0.073 0.000 2.865 192 H HA 0.305 4.861 4.556 0.000 0.000 0.362 192 H C -0.364 175.063 175.328 0.164 0.000 1.114 192 H CA -0.170 55.885 56.048 0.012 0.000 1.208 192 H CB 1.471 31.080 29.762 -0.254 0.000 1.727 192 H HN 0.687 nan 8.280 nan 0.000 0.534 193 E N 1.768 122.092 120.200 0.207 0.000 2.269 193 E HA -0.372 3.978 4.350 0.000 0.000 0.223 193 E C -0.102 176.593 176.600 0.159 0.000 1.244 193 E CA 0.750 57.248 56.400 0.164 0.000 0.713 193 E CB -1.348 28.464 29.700 0.187 0.000 1.178 193 E HN 0.926 nan 8.360 nan 0.000 0.370 194 N N -1.379 117.391 118.700 0.116 0.000 2.721 194 N HA -0.277 4.463 4.740 0.000 0.000 0.249 194 N C -0.621 174.959 175.510 0.117 0.000 1.072 194 N CA 0.594 53.702 53.050 0.096 0.000 0.710 194 N CB -0.510 38.026 38.487 0.081 0.000 0.993 194 N HN 0.526 nan 8.380 nan 0.000 0.547 195 A N -0.213 122.704 122.820 0.161 0.000 2.486 195 A HA 0.790 5.110 4.320 0.000 0.000 0.300 195 A C -0.356 177.319 177.584 0.152 0.000 1.048 195 A CA 0.078 52.191 52.037 0.127 0.000 0.696 195 A CB 1.711 20.772 19.000 0.101 0.000 1.278 195 A HN 0.485 nan 8.150 nan 0.000 0.405 196 A N 0.804 123.686 122.820 0.103 0.000 2.328 196 A HA 0.606 4.926 4.320 0.000 0.000 0.284 196 A C -1.200 176.392 177.584 0.014 0.000 1.160 196 A CA -0.047 52.148 52.037 0.263 0.000 0.818 196 A CB -0.153 19.083 19.000 0.392 0.000 1.087 196 A HN 0.791 nan 8.150 nan 0.000 0.504 197 W N 2.433 123.821 121.300 0.145 0.000 2.424 197 W HA 0.504 5.164 4.660 0.000 0.000 0.318 197 W C -0.532 176.038 176.519 0.085 0.000 1.016 197 W CA -0.293 57.107 57.345 0.092 0.000 1.268 197 W CB 1.498 30.990 29.460 0.054 0.000 1.297 197 W HN 0.496 nan 8.180 nan 0.000 0.428 198 L N 5.217 126.554 121.223 0.191 0.000 2.265 198 L HA 0.254 4.594 4.340 0.000 0.000 0.289 198 L C -0.131 176.754 176.870 0.025 0.000 1.033 198 L CA -0.272 54.588 54.840 0.034 0.000 0.814 198 L CB 1.161 43.136 42.059 -0.139 0.000 1.203 198 L HN 0.508 nan 8.230 nan 0.000 0.423 199 D N 4.168 124.567 120.400 -0.000 0.000 2.708 199 D HA -0.196 4.444 4.640 0.000 0.000 0.236 199 D C 1.075 177.428 176.300 0.087 0.000 1.146 199 D CA 1.285 55.288 54.000 0.006 0.000 0.662 199 D CB -0.871 39.896 40.800 -0.055 0.000 1.059 199 D HN 1.105 nan 8.370 nan 0.000 0.428 200 G N -0.487 108.417 108.800 0.173 0.000 2.168 200 G HA2 -0.376 3.584 3.960 0.000 0.000 0.263 200 G HA3 -0.376 3.584 3.960 0.000 0.000 0.263 200 G C 0.222 175.372 174.900 0.416 0.000 0.977 200 G CA 0.703 45.952 45.100 0.250 0.000 0.659 200 G HN 0.484 nan 8.290 nan 0.000 0.533 201 Q N -0.204 119.794 119.800 0.330 0.000 2.348 201 Q HA 0.567 4.907 4.340 0.000 0.000 0.265 201 Q C 0.513 176.486 176.000 -0.046 0.000 0.998 201 Q CA -0.691 55.224 55.803 0.188 0.000 0.831 201 Q CB 0.754 29.539 28.738 0.078 0.000 1.251 201 Q HN 0.408 nan 8.270 nan 0.000 0.456 202 R N 3.495 123.672 120.500 -0.538 0.000 2.522 202 R HA 0.135 4.475 4.340 0.000 0.000 0.284 202 R C -0.798 175.187 176.300 -0.525 0.000 1.032 202 R CA 0.085 55.437 56.100 -1.246 0.000 1.049 202 R CB 0.261 29.662 30.300 -1.498 0.000 0.956 202 R HN 0.625 nan 8.270 nan 0.000 0.422 203 L N 6.854 127.832 121.223 -0.408 0.000 2.379 203 L HA 0.454 4.794 4.340 0.000 0.000 0.269 203 L C -1.628 175.149 176.870 -0.156 0.000 1.084 203 L CA -2.191 52.549 54.840 -0.168 0.000 0.802 203 L CB 1.187 43.234 42.059 -0.020 0.000 1.175 203 L HN 0.613 nan 8.230 nan 0.000 0.448 204 P HA 0.212 nan 4.420 nan 0.000 0.274 204 P C -2.335 174.939 177.300 -0.043 0.000 1.256 204 P CA -1.584 61.468 63.100 -0.081 0.000 0.795 204 P CB 0.037 31.691 31.700 -0.076 0.000 1.038 205 P HA -0.193 nan 4.420 nan 0.000 0.218 205 P C 1.415 178.713 177.300 -0.003 0.000 1.146 205 P CA 1.669 64.759 63.100 -0.017 0.000 0.820 205 P CB -0.174 31.512 31.700 -0.024 0.000 0.778 206 Q N -0.930 118.867 119.800 -0.005 0.000 2.360 206 Q HA 0.194 4.534 4.340 0.000 0.000 0.202 206 Q C 0.904 176.930 176.000 0.043 0.000 0.915 206 Q CA 0.961 56.770 55.803 0.010 0.000 0.943 206 Q CB -0.238 28.498 28.738 -0.003 0.000 1.064 206 Q HN 0.143 nan 8.270 nan 0.000 0.511 207 G N 1.425 110.258 108.800 0.055 0.000 2.545 207 G HA2 -0.332 3.628 3.960 0.000 0.000 0.216 207 G HA3 -0.332 3.628 3.960 0.000 0.000 0.216 207 G C -1.203 173.776 174.900 0.132 0.000 1.314 207 G CA -0.303 44.869 45.100 0.120 0.000 0.906 207 G HN 0.419 nan 8.290 nan 0.000 0.563 208 Y N 1.908 122.272 120.300 0.106 0.000 2.465 208 Y HA 0.518 5.068 4.550 0.000 0.000 0.331 208 Y C 0.691 176.639 175.900 0.080 0.000 1.102 208 Y CA 1.047 59.201 58.100 0.089 0.000 1.358 208 Y CB 0.266 38.821 38.460 0.159 0.000 1.213 208 Y HN 1.226 nan 8.280 nan 0.000 0.525 209 A N 0.000 122.512 122.820 -0.513 0.000 2.254 209 A HA 0.000 4.320 4.320 0.000 0.000 0.244 209 A CA 0.000 51.841 52.037 -0.327 0.000 0.836 209 A CB 0.000 18.894 19.000 -0.177 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486