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 2wss_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYGVGSLA DATA SEQUENCE LYEKADIKTP EXXXXXXXXG VSSDRGLCGA IHSSVAKQMK SEAANLXXXX DATA SEQUENCE KEVKIIGVGD KIRSILHRTH SDQFLVTFKE VGRRPPTFGD ASVIALELLN DATA SEQUENCE SGYEFDEGSI IFNRFRSVIS YKTEEKPIFS LDTISSAESM SIYDDIDADV DATA SEQUENCE LRNYQEYSLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 T N 2.954 117.500 114.554 -0.013 0.000 2.882 2 T HA 0.425 4.775 4.350 0.000 0.000 0.287 2 T C 1.887 176.574 174.700 -0.021 0.000 0.992 2 T CA -0.502 61.585 62.100 -0.022 0.000 1.076 2 T CB 0.995 69.859 68.868 -0.006 0.000 0.961 2 T HN 0.453 nan 8.240 nan 0.000 0.490 3 L N 1.976 123.161 121.223 -0.063 0.000 1.978 3 L HA -0.216 4.124 4.340 0.000 0.000 0.218 3 L C 2.927 179.847 176.870 0.083 0.000 1.075 3 L CA 1.567 56.370 54.840 -0.061 0.000 0.767 3 L CB -0.522 41.474 42.059 -0.106 0.000 0.890 3 L HN 0.711 nan 8.230 nan 0.000 0.434 4 K N 0.018 120.452 120.400 0.056 0.000 2.107 4 K HA -0.263 4.057 4.320 0.000 0.000 0.211 4 K C 1.590 178.232 176.600 0.070 0.000 1.049 4 K CA 2.420 58.746 56.287 0.065 0.000 0.927 4 K CB -0.303 32.219 32.500 0.036 0.000 0.714 4 K HN 0.444 nan 8.250 nan 0.000 0.452 5 D N 0.370 120.804 120.400 0.057 0.000 2.106 5 D HA -0.093 4.547 4.640 0.000 0.000 0.203 5 D C 1.978 178.323 176.300 0.074 0.000 0.977 5 D CA 0.605 54.636 54.000 0.051 0.000 0.844 5 D CB -0.313 40.507 40.800 0.033 0.000 1.002 5 D HN 0.048 nan 8.370 nan 0.000 0.461 6 I N 1.652 122.283 120.570 0.101 0.000 2.121 6 I HA -0.311 3.859 4.170 0.000 0.000 0.243 6 I C 2.195 178.407 176.117 0.157 0.000 1.047 6 I CA 1.670 63.063 61.300 0.156 0.000 1.308 6 I CB -1.968 36.193 38.000 0.268 0.000 1.015 6 I HN 0.083 nan 8.210 nan 0.000 0.410 7 T N 0.347 115.015 114.554 0.190 0.000 2.746 7 T HA -0.211 4.139 4.350 0.000 0.000 0.267 7 T C 2.000 176.724 174.700 0.040 0.000 1.039 7 T CA 1.494 63.652 62.100 0.097 0.000 1.142 7 T CB -0.359 68.578 68.868 0.115 0.000 0.866 7 T HN 0.316 nan 8.240 nan 0.000 0.444 8 R N 1.162 121.690 120.500 0.047 0.000 2.113 8 R HA -0.110 4.230 4.340 0.000 0.000 0.231 8 R C 2.708 179.019 176.300 0.019 0.000 1.129 8 R CA 1.782 57.898 56.100 0.026 0.000 0.915 8 R CB -0.285 30.032 30.300 0.027 0.000 0.837 8 R HN 0.253 nan 8.270 nan 0.000 0.430 9 R N 0.431 120.946 120.500 0.026 0.000 2.133 9 R HA -0.173 4.167 4.340 0.000 0.000 0.247 9 R C 2.414 178.720 176.300 0.010 0.000 1.151 9 R CA 1.763 57.874 56.100 0.019 0.000 0.971 9 R CB -0.380 29.936 30.300 0.026 0.000 0.866 9 R HN 0.349 nan 8.270 nan 0.000 0.447 10 L N 0.588 121.817 121.223 0.009 0.000 1.970 10 L HA -0.273 4.067 4.340 0.000 0.000 0.212 10 L C 2.686 179.542 176.870 -0.023 0.000 1.071 10 L CA 1.967 56.798 54.840 -0.015 0.000 0.751 10 L CB -0.524 41.505 42.059 -0.050 0.000 0.889 10 L HN 0.305 nan 8.230 nan 0.000 0.432 11 K N -0.592 119.794 120.400 -0.023 0.000 2.032 11 K HA -0.234 4.086 4.320 0.000 0.000 0.209 11 K C 2.355 178.947 176.600 -0.014 0.000 1.048 11 K CA 1.818 58.092 56.287 -0.022 0.000 0.927 11 K CB -0.122 32.368 32.500 -0.018 0.000 0.712 11 K HN 0.144 nan 8.250 nan 0.000 0.441 12 S N 0.777 116.473 115.700 -0.007 0.000 2.359 12 S HA -0.184 4.286 4.470 0.000 0.000 0.222 12 S C 1.924 176.521 174.600 -0.006 0.000 1.038 12 S CA 1.768 59.965 58.200 -0.004 0.000 1.051 12 S CB -0.339 62.861 63.200 0.001 0.000 0.944 12 S HN 0.358 nan 8.310 nan 0.000 0.433 13 I N 0.968 121.535 120.570 -0.005 0.000 2.286 13 I HA -0.172 3.998 4.170 0.000 0.000 0.248 13 I C 2.526 178.637 176.117 -0.010 0.000 1.115 13 I CA 1.298 62.595 61.300 -0.006 0.000 1.392 13 I CB -0.399 37.599 38.000 -0.004 0.000 1.065 13 I HN 0.311 nan 8.210 nan 0.000 0.418 14 K N 0.562 120.952 120.400 -0.015 0.000 2.281 14 K HA -0.157 4.163 4.320 0.000 0.000 0.203 14 K C 1.741 178.332 176.600 -0.015 0.000 1.046 14 K CA 1.048 57.324 56.287 -0.019 0.000 0.938 14 K CB -0.103 32.380 32.500 -0.028 0.000 0.737 14 K HN 0.332 nan 8.250 nan 0.000 0.458 15 N N 0.868 119.561 118.700 -0.012 0.000 2.258 15 N HA 0.020 4.760 4.740 0.000 0.000 0.183 15 N C 1.767 177.272 175.510 -0.008 0.000 1.029 15 N CA 0.753 53.797 53.050 -0.010 0.000 0.857 15 N CB -0.123 38.359 38.487 -0.009 0.000 1.008 15 N HN 0.055 nan 8.380 nan 0.000 0.433 16 I N 1.532 122.098 120.570 -0.007 0.000 2.290 16 I HA -0.328 3.842 4.170 0.000 0.000 0.253 16 I C 2.516 178.630 176.117 -0.006 0.000 1.112 16 I CA 1.275 62.572 61.300 -0.005 0.000 1.377 16 I CB -0.203 37.795 38.000 -0.004 0.000 1.060 16 I HN 0.271 nan 8.210 nan 0.000 0.428 17 Q N 1.251 121.046 119.800 -0.007 0.000 2.083 17 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 17 Q C 2.144 178.140 176.000 -0.007 0.000 0.969 17 Q CA 1.563 57.362 55.803 -0.007 0.000 0.838 17 Q CB 0.104 28.837 28.738 -0.009 0.000 0.900 17 Q HN 0.494 nan 8.270 nan 0.000 0.436 18 K N -0.074 120.321 120.400 -0.008 0.000 2.062 18 K HA -0.022 4.298 4.320 0.000 0.000 0.205 18 K C 2.227 178.823 176.600 -0.006 0.000 1.051 18 K CA 0.878 57.161 56.287 -0.008 0.000 0.941 18 K CB -0.018 32.477 32.500 -0.009 0.000 0.719 18 K HN 0.154 nan 8.250 nan 0.000 0.440 19 I N 0.630 121.197 120.570 -0.006 0.000 2.226 19 I HA -0.294 3.876 4.170 0.000 0.000 0.245 19 I C 2.181 178.295 176.117 -0.004 0.000 1.100 19 I CA 1.286 62.583 61.300 -0.005 0.000 1.374 19 I CB -0.370 37.627 38.000 -0.005 0.000 1.057 19 I HN 0.167 nan 8.210 nan 0.000 0.413 20 T N 0.361 114.912 114.554 -0.005 0.000 2.668 20 T HA -0.227 4.123 4.350 0.000 0.000 0.262 20 T C 1.942 176.640 174.700 -0.005 0.000 1.045 20 T CA 1.529 63.627 62.100 -0.004 0.000 1.152 20 T CB -0.217 68.648 68.868 -0.004 0.000 0.864 20 T HN 0.284 nan 8.240 nan 0.000 0.419 21 K N 0.989 121.386 120.400 -0.005 0.000 2.113 21 K HA -0.164 4.156 4.320 0.000 0.000 0.208 21 K C 2.543 179.141 176.600 -0.004 0.000 1.047 21 K CA 1.752 58.036 56.287 -0.005 0.000 0.928 21 K CB -0.247 32.250 32.500 -0.005 0.000 0.716 21 K HN 0.354 nan 8.250 nan 0.000 0.446 22 S N 0.624 116.322 115.700 -0.003 0.000 2.335 22 S HA -0.205 4.265 4.470 0.000 0.000 0.217 22 S C 2.102 176.702 174.600 -0.001 0.000 1.032 22 S CA 1.260 59.459 58.200 -0.002 0.000 0.985 22 S CB -0.339 62.859 63.200 -0.003 0.000 0.896 22 S HN 0.479 nan 8.310 nan 0.000 0.445 23 M N 1.461 121.060 119.600 -0.002 0.000 2.267 23 M HA -0.135 4.345 4.480 0.000 0.000 0.263 23 M C 2.234 178.534 176.300 -0.001 0.000 1.063 23 M CA 1.919 57.218 55.300 -0.001 0.000 1.090 23 M CB -0.303 32.296 32.600 -0.002 0.000 1.392 23 M HN 0.560 nan 8.290 nan 0.000 0.422 24 K N 0.442 120.840 120.400 -0.003 0.000 2.057 24 K HA -0.170 4.150 4.320 0.000 0.000 0.207 24 K C 1.591 178.190 176.600 -0.001 0.000 1.049 24 K CA 1.755 58.039 56.287 -0.005 0.000 0.931 24 K CB -0.168 32.327 32.500 -0.008 0.000 0.714 24 K HN 0.411 nan 8.250 nan 0.000 0.440 25 M N 0.519 120.121 119.600 0.003 0.000 2.558 25 M HA -0.044 4.436 4.480 0.000 0.000 0.255 25 M C 1.807 178.116 176.300 0.013 0.000 1.113 25 M CA 0.163 55.468 55.300 0.009 0.000 1.097 25 M CB 0.452 33.056 32.600 0.007 0.000 1.426 25 M HN -0.001 nan 8.290 nan 0.000 0.488 26 V N 0.476 120.396 119.914 0.010 0.000 2.221 26 V HA -0.229 3.891 4.120 0.000 0.000 0.242 26 V C 2.556 178.661 176.094 0.019 0.000 1.041 26 V CA 2.227 64.533 62.300 0.011 0.000 0.995 26 V CB -0.909 30.917 31.823 0.005 0.000 0.635 26 V HN 0.499 nan 8.190 nan 0.000 0.448 27 A N -0.166 122.664 122.820 0.017 0.000 1.971 27 A HA -0.287 4.033 4.320 0.000 0.000 0.222 27 A C 2.363 179.983 177.584 0.061 0.000 1.182 27 A CA 2.666 54.719 52.037 0.028 0.000 0.649 27 A CB -0.956 18.051 19.000 0.012 0.000 0.818 27 A HN 0.696 nan 8.150 nan 0.000 0.458 28 A N -0.338 122.510 122.820 0.047 0.000 1.865 28 A HA 0.091 4.411 4.320 0.000 0.000 0.217 28 A C 2.569 180.244 177.584 0.151 0.000 1.191 28 A CA 2.583 54.667 52.037 0.077 0.000 0.623 28 A CB -1.181 17.842 19.000 0.039 0.000 0.826 28 A HN 1.198 nan 8.150 nan 0.000 0.444 29 A N -0.770 122.100 122.820 0.084 0.000 1.873 29 A HA -0.120 4.200 4.320 0.000 0.000 0.215 29 A C 2.105 179.713 177.584 0.040 0.000 1.186 29 A CA 1.766 53.840 52.037 0.061 0.000 0.616 29 A CB -0.505 18.511 19.000 0.027 0.000 0.823 29 A HN 0.507 nan 8.150 nan 0.000 0.442 30 K N -1.486 118.935 120.400 0.034 0.000 2.127 30 K HA -0.257 4.063 4.320 0.000 0.000 0.208 30 K C 1.911 178.509 176.600 -0.003 0.000 1.047 30 K CA 2.172 58.463 56.287 0.006 0.000 0.927 30 K CB -0.419 32.086 32.500 0.008 0.000 0.716 30 K HN 0.762 nan 8.250 nan 0.000 0.450 31 Y N 0.015 120.273 120.300 -0.070 0.000 2.263 31 Y HA -0.060 4.490 4.550 0.000 0.000 0.292 31 Y C 1.908 177.744 175.900 -0.107 0.000 1.130 31 Y CA 1.141 59.181 58.100 -0.101 0.000 1.179 31 Y CB -0.283 38.133 38.460 -0.074 0.000 0.998 31 Y HN -0.011 nan 8.280 nan 0.000 0.532 32 A N 0.821 123.478 122.820 -0.272 0.000 2.172 32 A HA -0.077 4.243 4.320 0.000 0.000 0.216 32 A C 2.305 179.691 177.584 -0.330 0.000 1.154 32 A CA 1.398 53.198 52.037 -0.395 0.000 0.701 32 A CB -0.710 18.288 19.000 -0.002 0.000 0.789 32 A HN 0.612 nan 8.150 nan 0.000 0.465 33 R N -0.930 119.417 120.500 -0.255 0.000 2.087 33 R HA 0.188 4.528 4.340 0.000 0.000 0.213 33 R C 2.129 178.281 176.300 -0.247 0.000 1.137 33 R CA 0.902 56.885 56.100 -0.195 0.000 1.022 33 R CB -0.267 29.962 30.300 -0.118 0.000 0.920 33 R HN 0.340 nan 8.270 nan 0.000 0.451 34 A N 1.162 123.819 122.820 -0.273 0.000 2.234 34 A HA -0.167 4.153 4.320 0.000 0.000 0.216 34 A C 1.808 179.162 177.584 -0.383 0.000 1.167 34 A CA 1.358 53.225 52.037 -0.283 0.000 0.698 34 A CB -0.388 18.464 19.000 -0.247 0.000 0.779 34 A HN 0.487 nan 8.150 nan 0.000 0.475 35 E N -0.027 119.874 120.200 -0.497 0.000 2.132 35 E HA -0.034 4.316 4.350 0.000 0.000 0.193 35 E C 2.131 178.566 176.600 -0.275 0.000 0.951 35 E CA 0.217 56.318 56.400 -0.499 0.000 0.843 35 E CB -0.138 29.124 29.700 -0.729 0.000 0.807 35 E HN 0.628 nan 8.360 nan 0.000 0.467 36 R N 0.813 121.175 120.500 -0.230 0.000 2.094 36 R HA -0.124 4.216 4.340 0.000 0.000 0.239 36 R C 2.104 178.344 176.300 -0.100 0.000 1.137 36 R CA 1.782 57.804 56.100 -0.128 0.000 0.943 36 R CB -0.267 29.970 30.300 -0.104 0.000 0.850 36 R HN 0.230 nan 8.270 nan 0.000 0.433 37 E N 0.468 120.598 120.200 -0.117 0.000 2.510 37 E HA -0.164 4.186 4.350 0.000 0.000 0.202 37 E C 1.387 177.934 176.600 -0.089 0.000 1.072 37 E CA 0.307 56.655 56.400 -0.086 0.000 0.883 37 E CB 0.077 29.719 29.700 -0.095 0.000 0.818 37 E HN 0.172 nan 8.360 nan 0.000 0.548 38 L N 0.064 121.220 121.223 -0.113 0.000 2.388 38 L HA 0.084 4.424 4.340 0.000 0.000 0.209 38 L C 1.935 178.802 176.870 -0.006 0.000 1.061 38 L CA 1.059 55.843 54.840 -0.094 0.000 0.834 38 L CB -0.009 41.947 42.059 -0.171 0.000 1.029 38 L HN -0.232 nan 8.230 nan 0.000 0.473 39 K N 0.645 121.042 120.400 -0.005 0.000 2.032 39 K HA -0.176 4.144 4.320 0.000 0.000 0.218 39 K C -0.722 175.922 176.600 0.073 0.000 1.054 39 K CA 2.546 58.857 56.287 0.040 0.000 0.941 39 K CB -1.526 30.989 32.500 0.025 0.000 0.720 39 K HN 0.234 nan 8.250 nan 0.000 0.449 40 P HA -0.191 nan 4.420 nan 0.000 0.202 40 P C 0.889 178.283 177.300 0.157 0.000 1.149 40 P CA 2.325 65.488 63.100 0.104 0.000 0.931 40 P CB -0.406 31.341 31.700 0.078 0.000 0.762 41 A N -0.720 122.187 122.820 0.146 0.000 2.225 41 A HA -0.309 4.011 4.320 0.000 0.000 0.222 41 A C 2.288 180.071 177.584 0.332 0.000 1.170 41 A CA 2.074 54.254 52.037 0.238 0.000 0.672 41 A CB -1.183 17.894 19.000 0.129 0.000 0.802 41 A HN 0.144 nan 8.150 nan 0.000 0.481 42 R N -0.887 119.777 120.500 0.273 0.000 2.043 42 R HA 0.025 4.365 4.340 0.000 0.000 0.221 42 R C 1.987 178.422 176.300 0.225 0.000 1.196 42 R CA 1.340 57.650 56.100 0.350 0.000 0.949 42 R CB -0.592 29.875 30.300 0.278 0.000 0.838 42 R HN 0.185 nan 8.270 nan 0.000 0.446 43 V N 1.214 121.230 119.914 0.170 0.000 2.242 43 V HA -0.388 3.732 4.120 0.000 0.000 0.257 43 V C 2.142 178.309 176.094 0.122 0.000 1.073 43 V CA 2.472 64.843 62.300 0.118 0.000 1.058 43 V CB -1.071 30.820 31.823 0.114 0.000 0.664 43 V HN 0.466 nan 8.190 nan 0.000 0.451 44 Y N 1.761 122.095 120.300 0.057 0.000 1.974 44 Y HA -0.239 4.311 4.550 0.000 0.000 0.255 44 Y C 2.469 178.367 175.900 -0.003 0.000 1.125 44 Y CA 2.088 60.216 58.100 0.046 0.000 1.085 44 Y CB -1.328 37.174 38.460 0.070 0.000 0.957 44 Y HN 0.191 nan 8.280 nan 0.000 0.484 45 G N -0.353 108.770 108.800 0.539 0.000 2.545 45 G HA2 -0.308 3.652 3.960 0.000 0.000 0.222 45 G HA3 -0.308 3.652 3.960 0.000 0.000 0.222 45 G C 1.742 176.431 174.900 -0.353 0.000 1.126 45 G CA 1.741 46.970 45.100 0.216 0.000 0.754 45 G HN 0.440 nan 8.290 nan 0.000 0.583 46 V N 1.393 121.078 119.914 -0.381 0.000 2.237 46 V HA -0.073 4.047 4.120 0.000 0.000 0.245 46 V C 3.178 179.151 176.094 -0.201 0.000 1.046 46 V CA 2.145 64.222 62.300 -0.372 0.000 1.007 46 V CB -1.184 30.528 31.823 -0.185 0.000 0.638 46 V HN 0.454 nan 8.190 nan 0.000 0.445 47 G N -0.488 108.232 108.800 -0.134 0.000 2.485 47 G HA2 -0.333 3.627 3.960 0.000 0.000 0.221 47 G HA3 -0.333 3.627 3.960 0.000 0.000 0.221 47 G C 1.830 176.675 174.900 -0.091 0.000 1.115 47 G CA 1.402 46.444 45.100 -0.097 0.000 0.751 47 G HN 0.614 nan 8.290 nan 0.000 0.567 48 S N -0.266 115.345 115.700 -0.148 0.000 2.465 48 S HA 0.049 4.519 4.470 0.000 0.000 0.241 48 S C 2.096 176.664 174.600 -0.054 0.000 1.000 48 S CA 0.961 59.102 58.200 -0.099 0.000 0.964 48 S CB -0.180 62.945 63.200 -0.126 0.000 0.763 48 S HN 0.351 nan 8.310 nan 0.000 0.512 49 L N 0.080 121.258 121.223 -0.076 0.000 2.556 49 L HA 0.369 4.710 4.340 0.000 0.000 0.226 49 L C 2.863 179.777 176.870 0.074 0.000 1.089 49 L CA 0.516 55.342 54.840 -0.024 0.000 0.864 49 L CB -0.604 41.391 42.059 -0.107 0.000 1.067 49 L HN 0.366 nan 8.230 nan 0.000 0.477 50 A N 0.977 123.823 122.820 0.043 0.000 1.954 50 A HA -0.288 4.032 4.320 0.000 0.000 0.222 50 A C 2.065 179.717 177.584 0.114 0.000 1.199 50 A CA 2.203 54.279 52.037 0.065 0.000 0.657 50 A CB -0.663 18.364 19.000 0.046 0.000 0.823 50 A HN 0.337 nan 8.150 nan 0.000 0.463 51 L N -1.730 119.584 121.223 0.152 0.000 1.882 51 L HA -0.104 4.236 4.340 0.000 0.000 0.222 51 L C 2.176 179.151 176.870 0.175 0.000 1.095 51 L CA 2.310 57.236 54.840 0.144 0.000 0.794 51 L CB -1.268 40.872 42.059 0.135 0.000 0.886 51 L HN 0.450 nan 8.230 nan 0.000 0.429 52 Y N 0.349 120.685 120.300 0.060 0.000 2.185 52 Y HA -0.331 4.219 4.550 0.000 0.000 0.268 52 Y C 1.887 177.855 175.900 0.113 0.000 1.281 52 Y CA 2.174 60.344 58.100 0.116 0.000 1.101 52 Y CB -0.907 37.648 38.460 0.159 0.000 0.914 52 Y HN 0.469 nan 8.280 nan 0.000 0.517 53 E N 0.372 120.722 120.200 0.250 0.000 2.452 53 E HA 0.092 4.442 4.350 0.000 0.000 0.293 53 E C -0.055 176.617 176.600 0.120 0.000 1.535 53 E CA 0.135 56.631 56.400 0.159 0.000 1.816 53 E CB -0.267 29.501 29.700 0.113 0.000 1.494 53 E HN 0.374 nan 8.360 nan 0.000 0.464 54 K N 0.230 120.703 120.400 0.122 0.000 3.253 54 K HA 0.307 4.627 4.320 0.000 0.000 0.171 54 K C -0.924 175.734 176.600 0.098 0.000 1.035 54 K CA -0.103 56.244 56.287 0.100 0.000 1.013 54 K CB 1.584 34.149 32.500 0.108 0.000 0.674 54 K HN 0.093 nan 8.250 nan 0.000 0.407 55 A N 1.386 124.259 122.820 0.088 0.000 1.709 55 A HA 0.061 4.381 4.320 0.000 0.000 0.237 55 A C -0.942 176.671 177.584 0.048 0.000 2.004 55 A CA -0.909 51.164 52.037 0.059 0.000 1.949 55 A CB -0.263 18.775 19.000 0.064 0.000 0.570 55 A HN 0.203 nan 8.150 nan 0.000 0.908 56 D N 1.208 121.651 120.400 0.071 0.000 2.383 56 D HA 0.256 4.896 4.640 0.000 0.000 0.233 56 D C 0.438 176.755 176.300 0.028 0.000 1.233 56 D CA 0.646 54.706 54.000 0.100 0.000 0.881 56 D CB 0.954 41.810 40.800 0.094 0.000 1.212 56 D HN 0.403 nan 8.370 nan 0.000 0.467 57 I N 0.445 121.049 120.570 0.057 0.000 2.611 57 I HA 0.125 4.295 4.170 0.000 0.000 0.287 57 I C 0.493 176.648 176.117 0.063 0.000 1.184 57 I CA -0.576 60.658 61.300 -0.111 0.000 1.054 57 I CB 1.667 39.263 38.000 -0.674 0.000 1.257 57 I HN 0.153 nan 8.210 nan 0.000 0.435 58 K N 3.065 123.491 120.400 0.043 0.000 2.863 58 K HA 0.663 4.983 4.320 0.000 0.000 0.304 58 K C -0.361 176.291 176.600 0.087 0.000 1.015 58 K CA -0.233 56.109 56.287 0.092 0.000 1.093 58 K CB 0.676 33.213 32.500 0.060 0.000 1.345 58 K HN 0.606 nan 8.250 nan 0.000 0.500 59 T N 1.588 116.193 114.554 0.085 0.000 4.307 59 T HA 0.118 4.468 4.350 0.000 0.000 0.339 59 T C -2.303 172.437 174.700 0.066 0.000 0.801 59 T CA -0.806 61.344 62.100 0.084 0.000 0.962 59 T CB 1.359 70.309 68.868 0.135 0.000 1.110 59 T HN 0.373 nan 8.240 nan 0.000 0.466 60 P HA -0.109 nan 4.420 nan 0.000 0.217 60 P C 0.887 178.214 177.300 0.045 0.000 1.151 60 P CA 0.980 64.104 63.100 0.040 0.000 0.849 60 P CB 0.345 32.063 31.700 0.031 0.000 0.787 71 V N 1.965 121.856 119.914 -0.038 0.000 2.686 71 V HA 0.865 4.985 4.120 0.000 0.000 0.306 71 V C 0.447 176.486 176.094 -0.091 0.000 1.065 71 V CA 0.446 62.705 62.300 -0.069 0.000 0.894 71 V CB 1.619 33.396 31.823 -0.077 0.000 1.004 71 V HN 1.541 nan 8.190 nan 0.000 0.424 72 S N 3.430 119.063 115.700 -0.113 0.000 5.911 72 S HA 0.608 5.078 4.470 0.000 0.000 0.134 72 S C 0.056 174.601 174.600 -0.091 0.000 1.400 72 S CA 0.485 58.572 58.200 -0.188 0.000 1.004 72 S CB 1.042 64.005 63.200 -0.395 0.000 1.903 72 S HN 1.873 nan 8.310 nan 0.000 0.620 73 S N 0.331 116.071 115.700 0.067 0.000 2.671 73 S HA 0.587 5.057 4.470 0.000 0.000 0.270 73 S C -1.355 173.372 174.600 0.213 0.000 1.166 73 S CA 0.138 58.415 58.200 0.128 0.000 0.868 73 S CB 0.461 63.721 63.200 0.099 0.000 1.190 73 S HN 0.383 nan 8.310 nan 0.000 0.494 74 D N 0.096 120.558 120.400 0.104 0.000 2.525 74 D HA 0.264 4.904 4.640 0.000 0.000 0.248 74 D C 0.624 176.915 176.300 -0.016 0.000 1.000 74 D CA 0.166 54.188 54.000 0.037 0.000 0.923 74 D CB -0.011 40.804 40.800 0.025 0.000 1.101 74 D HN 0.475 nan 8.370 nan 0.000 0.493 75 R N 1.159 121.667 120.500 0.014 0.000 2.421 75 R HA 0.360 4.700 4.340 0.000 0.000 0.305 75 R C 0.836 177.130 176.300 -0.009 0.000 1.039 75 R CA -0.078 56.021 56.100 -0.003 0.000 1.003 75 R CB 0.449 30.757 30.300 0.013 0.000 0.959 75 R HN 0.103 nan 8.270 nan 0.000 0.427 76 G N 2.703 111.454 108.800 -0.081 0.000 3.152 76 G HA2 0.032 3.992 3.960 0.000 0.000 0.157 76 G HA3 0.032 3.992 3.960 0.000 0.000 0.157 76 G C 0.298 175.194 174.900 -0.006 0.000 1.786 76 G CA -0.455 44.578 45.100 -0.112 0.000 1.055 76 G HN 0.713 nan 8.290 nan 0.000 0.528 77 L N -0.640 120.577 121.223 -0.009 0.000 3.742 77 L HA -0.250 4.090 4.340 0.000 0.000 0.431 77 L C 1.135 178.018 176.870 0.022 0.000 1.220 77 L CA 0.382 55.225 54.840 0.006 0.000 0.863 77 L CB -1.106 40.952 42.059 -0.002 0.000 1.751 77 L HN 0.678 nan 8.230 nan 0.000 0.922 78 C N -4.488 114.839 119.300 0.046 0.000 3.785 78 C HA 0.675 5.135 4.460 0.000 0.000 0.312 78 C C 1.821 176.840 174.990 0.048 0.000 1.566 78 C CA 0.114 59.155 59.018 0.038 0.000 1.837 78 C CB -0.104 27.656 27.740 0.034 0.000 2.826 78 C HN 1.110 nan 8.230 nan 0.000 0.667 79 G N 2.194 111.033 108.800 0.064 0.000 2.720 79 G HA2 -0.159 3.801 3.960 0.000 0.000 0.293 79 G HA3 -0.159 3.801 3.960 0.000 0.000 0.293 79 G C 1.434 176.392 174.900 0.098 0.000 1.256 79 G CA 1.358 46.499 45.100 0.068 0.000 0.974 79 G HN 1.520 nan 8.290 nan 0.000 0.551 80 A N -0.086 122.805 122.820 0.118 0.000 1.972 80 A HA 0.150 4.470 4.320 0.000 0.000 0.219 80 A C 2.493 180.193 177.584 0.193 0.000 1.169 80 A CA 2.537 54.674 52.037 0.168 0.000 0.635 80 A CB -0.412 18.730 19.000 0.238 0.000 0.810 80 A HN 0.881 nan 8.150 nan 0.000 0.446 81 I N -0.071 120.565 120.570 0.111 0.000 2.074 81 I HA -0.307 3.863 4.170 0.000 0.000 0.238 81 I C 2.208 178.294 176.117 -0.052 0.000 1.037 81 I CA 2.267 63.536 61.300 -0.052 0.000 1.301 81 I CB -1.816 36.042 38.000 -0.237 0.000 1.016 81 I HN 0.475 nan 8.210 nan 0.000 0.400 82 H N 0.123 119.202 119.070 0.016 0.000 2.502 82 H HA -0.038 4.518 4.556 0.000 0.000 0.283 82 H C 2.384 177.725 175.328 0.021 0.000 1.015 82 H CA 1.278 57.333 56.048 0.012 0.000 1.298 82 H CB 0.010 29.775 29.762 0.006 0.000 1.411 82 H HN 0.429 nan 8.280 nan 0.000 0.556 83 S N -0.798 114.983 115.700 0.135 0.000 2.371 83 S HA -0.123 4.347 4.470 0.000 0.000 0.224 83 S C 2.158 176.790 174.600 0.053 0.000 1.029 83 S CA 1.115 59.366 58.200 0.084 0.000 0.978 83 S CB -0.351 62.890 63.200 0.068 0.000 0.833 83 S HN 0.207 nan 8.310 nan 0.000 0.466 84 S N 1.444 117.177 115.700 0.055 0.000 2.500 84 S HA 0.005 4.475 4.470 0.000 0.000 0.239 84 S C 1.552 176.154 174.600 0.004 0.000 0.989 84 S CA 0.993 59.211 58.200 0.029 0.000 0.951 84 S CB -0.362 62.874 63.200 0.060 0.000 0.759 84 S HN 0.739 nan 8.310 nan 0.000 0.523 85 V N -1.996 117.919 119.914 0.001 0.000 3.342 85 V HA 0.655 4.775 4.120 0.000 0.000 0.322 85 V C 1.046 177.132 176.094 -0.013 0.000 1.370 85 V CA 0.465 62.756 62.300 -0.016 0.000 1.170 85 V CB -0.224 31.583 31.823 -0.027 0.000 1.101 85 V HN 0.283 nan 8.190 nan 0.000 0.442 86 A N 0.280 123.100 122.820 -0.000 0.000 2.211 86 A HA 0.318 4.638 4.320 0.000 0.000 0.208 86 A C 1.762 179.341 177.584 -0.008 0.000 1.250 86 A CA 0.383 52.416 52.037 -0.006 0.000 0.935 86 A CB -0.010 19.002 19.000 0.020 0.000 0.982 86 A HN 0.403 nan 8.150 nan 0.000 0.490 87 K N -0.155 120.243 120.400 -0.003 0.000 2.706 87 K HA 0.117 4.437 4.320 0.000 0.000 0.217 87 K C 0.480 177.069 176.600 -0.018 0.000 1.019 87 K CA 0.462 56.745 56.287 -0.007 0.000 1.181 87 K CB -0.159 32.336 32.500 -0.009 0.000 0.940 87 K HN 0.378 nan 8.250 nan 0.000 0.491 88 Q N -0.864 118.922 119.800 -0.024 0.000 1.748 88 Q HA 0.192 4.532 4.340 0.000 0.000 0.172 88 Q C 0.055 176.031 176.000 -0.040 0.000 0.810 88 Q CA 0.006 55.791 55.803 -0.030 0.000 0.831 88 Q CB 0.418 29.136 28.738 -0.034 0.000 1.249 88 Q HN 0.278 nan 8.270 nan 0.000 0.375 89 M N -1.354 118.214 119.600 -0.053 0.000 2.069 89 M HA 0.148 4.628 4.480 0.000 0.000 0.208 89 M C 1.415 177.630 176.300 -0.141 0.000 1.459 89 M CA 0.556 55.800 55.300 -0.093 0.000 0.992 89 M CB 0.419 32.956 32.600 -0.106 0.000 1.566 89 M HN 0.107 nan 8.290 nan 0.000 0.571 90 K N -0.440 119.887 120.400 -0.122 0.000 2.366 90 K HA 0.164 4.484 4.320 0.000 0.000 0.198 90 K C 1.321 177.927 176.600 0.009 0.000 1.044 90 K CA 1.276 57.515 56.287 -0.081 0.000 0.973 90 K CB 0.030 32.555 32.500 0.042 0.000 0.767 90 K HN -0.034 nan 8.250 nan 0.000 0.475 91 S N 0.301 115.998 115.700 -0.007 0.000 2.575 91 S HA 0.107 4.577 4.470 0.000 0.000 0.215 91 S C 0.279 174.879 174.600 0.000 0.000 0.966 91 S CA -0.043 58.160 58.200 0.006 0.000 0.911 91 S CB 0.182 63.383 63.200 0.001 0.000 0.780 91 S HN 0.315 nan 8.310 nan 0.000 0.514 92 E N -0.188 120.004 120.200 -0.013 0.000 2.714 92 E HA 0.366 4.716 4.350 0.000 0.000 0.219 92 E C 0.823 177.419 176.600 -0.007 0.000 0.979 92 E CA 0.070 56.464 56.400 -0.009 0.000 1.092 92 E CB 0.544 30.233 29.700 -0.018 0.000 1.049 92 E HN 0.336 nan 8.360 nan 0.000 0.487 93 A N 0.327 123.144 122.820 -0.005 0.000 2.220 93 A HA 0.458 4.778 4.320 0.000 0.000 0.211 93 A C 1.848 179.475 177.584 0.071 0.000 1.176 93 A CA 0.914 52.965 52.037 0.023 0.000 0.834 93 A CB 0.305 19.301 19.000 -0.008 0.000 0.868 93 A HN 0.133 nan 8.150 nan 0.000 0.488 94 A N -0.611 122.245 122.820 0.060 0.000 2.229 94 A HA 0.181 4.501 4.320 0.000 0.000 0.211 94 A C 1.612 179.220 177.584 0.039 0.000 1.193 94 A CA 0.792 52.864 52.037 0.057 0.000 0.879 94 A CB -0.128 18.908 19.000 0.059 0.000 0.911 94 A HN 0.404 nan 8.150 nan 0.000 0.492 95 N N -0.069 118.650 118.700 0.031 0.000 2.173 95 N HA 0.112 4.852 4.740 0.000 0.000 0.184 95 N C 0.698 176.225 175.510 0.029 0.000 1.025 95 N CA 0.748 53.814 53.050 0.026 0.000 0.852 95 N CB -0.166 38.333 38.487 0.019 0.000 0.998 95 N HN 0.430 nan 8.380 nan 0.000 0.427 102 E N 1.098 121.344 120.200 0.076 0.000 2.683 102 E HA 0.279 4.629 4.350 0.000 0.000 0.389 102 E C -1.580 175.093 176.600 0.122 0.000 1.040 102 E CA -0.222 56.230 56.400 0.087 0.000 0.739 102 E CB 0.989 30.739 29.700 0.083 0.000 1.597 102 E HN 0.279 nan 8.360 nan 0.000 0.381 103 V N 3.216 123.186 119.914 0.094 0.000 2.686 103 V HA 0.383 4.503 4.120 0.000 0.000 0.295 103 V C 0.441 176.541 176.094 0.010 0.000 1.057 103 V CA -0.260 62.084 62.300 0.074 0.000 1.012 103 V CB 1.593 33.436 31.823 0.035 0.000 1.006 103 V HN 0.480 nan 8.190 nan 0.000 0.477 104 K N 2.537 122.877 120.400 -0.101 0.000 2.168 104 K HA 0.581 4.901 4.320 0.000 0.000 0.239 104 K C -0.523 175.981 176.600 -0.159 0.000 0.999 104 K CA -0.883 55.337 56.287 -0.112 0.000 0.900 104 K CB 1.600 34.023 32.500 -0.128 0.000 1.111 104 K HN 0.471 nan 8.250 nan 0.000 0.452 105 I N 2.985 123.474 120.570 -0.135 0.000 2.574 105 I HA -0.010 4.160 4.170 0.000 0.000 0.291 105 I C -0.161 175.834 176.117 -0.204 0.000 1.131 105 I CA 0.720 61.897 61.300 -0.205 0.000 1.352 105 I CB -0.346 37.439 38.000 -0.359 0.000 1.431 105 I HN 0.265 nan 8.210 nan 0.000 0.543 106 I N 6.279 126.759 120.570 -0.149 0.000 2.493 106 I HA 0.477 4.647 4.170 0.000 0.000 0.279 106 I C 0.227 176.331 176.117 -0.022 0.000 1.045 106 I CA -0.218 61.042 61.300 -0.068 0.000 1.106 106 I CB 1.678 39.647 38.000 -0.051 0.000 1.216 106 I HN 0.601 nan 8.210 nan 0.000 0.459 107 G N 4.428 113.243 108.800 0.025 0.000 2.696 107 G HA2 0.543 4.503 3.960 0.000 0.000 0.295 107 G HA3 0.543 4.503 3.960 0.000 0.000 0.295 107 G C -1.781 173.213 174.900 0.158 0.000 1.398 107 G CA -0.518 44.599 45.100 0.028 0.000 0.920 107 G HN 0.246 nan 8.290 nan 0.000 0.492 108 V N 0.411 120.348 119.914 0.038 0.000 2.716 108 V HA 0.889 5.009 4.120 0.000 0.000 0.304 108 V C 0.612 176.747 176.094 0.069 0.000 1.053 108 V CA 0.989 63.324 62.300 0.059 0.000 0.984 108 V CB 1.289 32.919 31.823 -0.321 0.000 1.021 108 V HN 2.510 nan 8.190 nan 0.000 0.467 109 G N 4.701 113.576 108.800 0.124 0.000 3.017 109 G HA2 -0.135 3.825 3.960 0.000 0.000 0.680 109 G HA3 -0.135 3.825 3.960 0.000 0.000 0.680 109 G C 0.015 174.982 174.900 0.111 0.000 1.179 109 G CA 0.178 45.342 45.100 0.107 0.000 1.142 109 G HN 1.076 nan 8.290 nan 0.000 0.489 110 D N 1.175 121.631 120.400 0.093 0.000 2.203 110 D HA -0.137 4.503 4.640 0.000 0.000 0.199 110 D C 2.062 178.389 176.300 0.046 0.000 0.997 110 D CA 1.589 55.627 54.000 0.063 0.000 0.863 110 D CB 0.214 41.037 40.800 0.038 0.000 0.928 110 D HN 0.528 nan 8.370 nan 0.000 0.458 111 K N -0.172 120.250 120.400 0.037 0.000 2.585 111 K HA -0.009 4.311 4.320 0.000 0.000 0.194 111 K C 1.560 178.188 176.600 0.047 0.000 1.037 111 K CA 0.416 56.680 56.287 -0.038 0.000 0.964 111 K CB -0.144 32.178 32.500 -0.296 0.000 0.787 111 K HN 0.236 nan 8.250 nan 0.000 0.488 112 I N -0.099 120.525 120.570 0.090 0.000 2.867 112 I HA -0.035 4.135 4.170 0.000 0.000 0.265 112 I C 2.163 178.335 176.117 0.092 0.000 1.162 112 I CA 0.462 61.810 61.300 0.080 0.000 1.471 112 I CB -0.739 37.287 38.000 0.044 0.000 1.123 112 I HN 0.249 nan 8.210 nan 0.000 0.440 113 R N 1.490 122.054 120.500 0.107 0.000 2.105 113 R HA -0.124 4.216 4.340 0.000 0.000 0.239 113 R C 2.039 178.445 176.300 0.177 0.000 1.135 113 R CA 1.683 57.906 56.100 0.205 0.000 0.967 113 R CB -0.225 30.157 30.300 0.137 0.000 0.861 113 R HN 0.205 nan 8.270 nan 0.000 0.442 114 S N 0.575 116.329 115.700 0.091 0.000 2.335 114 S HA 0.080 4.550 4.470 0.000 0.000 0.217 114 S C 1.747 176.410 174.600 0.104 0.000 1.032 114 S CA 0.956 59.199 58.200 0.071 0.000 0.985 114 S CB 0.009 63.215 63.200 0.011 0.000 0.896 114 S HN 0.326 nan 8.310 nan 0.000 0.445 115 I N 1.196 121.819 120.570 0.088 0.000 3.749 115 I HA 0.132 4.302 4.170 0.000 0.000 0.314 115 I C -0.665 175.528 176.117 0.127 0.000 1.278 115 I CA 0.370 61.725 61.300 0.092 0.000 1.158 115 I CB 0.232 38.273 38.000 0.068 0.000 1.018 115 I HN 0.123 nan 8.210 nan 0.000 0.435 116 L N 0.102 121.437 121.223 0.185 0.000 2.367 116 L HA 0.221 4.561 4.340 0.000 0.000 0.263 116 L C 0.081 177.220 176.870 0.449 0.000 1.533 116 L CA 0.194 55.177 54.840 0.239 0.000 0.761 116 L CB -0.076 42.050 42.059 0.111 0.000 0.943 116 L HN 0.086 nan 8.230 nan 0.000 0.526 117 H N -0.928 118.305 119.070 0.272 0.000 3.640 117 H HA 0.235 4.791 4.556 0.000 0.000 0.240 117 H C 0.924 176.306 175.328 0.090 0.000 1.003 117 H CA 0.162 56.350 56.048 0.234 0.000 1.082 117 H CB 1.026 30.876 29.762 0.147 0.000 1.327 117 H HN 0.299 nan 8.280 nan 0.000 0.692 118 R N 0.087 120.638 120.500 0.084 0.000 2.276 118 R HA 0.059 4.399 4.340 0.000 0.000 0.196 118 R C 1.700 177.989 176.300 -0.018 0.000 0.961 118 R CA 1.260 57.356 56.100 -0.007 0.000 1.024 118 R CB 0.100 30.425 30.300 0.041 0.000 0.940 118 R HN 0.163 nan 8.270 nan 0.000 0.480 119 T N -2.207 112.371 114.554 0.041 0.000 2.964 119 T HA 0.113 4.463 4.350 0.000 0.000 0.250 119 T C -0.484 174.108 174.700 -0.180 0.000 0.982 119 T CA 0.017 62.105 62.100 -0.020 0.000 0.959 119 T CB 0.204 69.124 68.868 0.088 0.000 1.141 119 T HN 0.158 nan 8.240 nan 0.000 0.494 120 H N 0.412 119.531 119.070 0.082 0.000 2.439 120 H HA 0.492 5.048 4.556 0.000 0.000 0.228 120 H C 0.728 176.198 175.328 0.237 0.000 1.423 120 H CA -0.208 55.912 56.048 0.120 0.000 1.386 120 H CB 0.907 30.736 29.762 0.112 0.000 1.641 120 H HN 0.088 nan 8.280 nan 0.000 0.508 121 S N 0.003 115.771 115.700 0.113 0.000 2.558 121 S HA -0.048 4.422 4.470 0.000 0.000 0.217 121 S C 1.231 175.823 174.600 -0.013 0.000 0.975 121 S CA 0.675 58.807 58.200 -0.113 0.000 0.912 121 S CB 0.277 63.181 63.200 -0.493 0.000 0.776 121 S HN 0.484 nan 8.310 nan 0.000 0.526 122 D N 1.103 121.581 120.400 0.130 0.000 2.355 122 D HA 0.024 4.664 4.640 0.000 0.000 0.233 122 D C 1.599 178.027 176.300 0.212 0.000 0.997 122 D CA 0.712 54.780 54.000 0.113 0.000 0.920 122 D CB -0.539 40.297 40.800 0.060 0.000 1.063 122 D HN 0.361 nan 8.370 nan 0.000 0.465 123 Q N 0.161 120.094 119.800 0.222 0.000 2.576 123 Q HA -0.064 4.276 4.340 0.000 0.000 0.218 123 Q C 0.019 176.124 176.000 0.174 0.000 0.983 123 Q CA 0.113 56.016 55.803 0.166 0.000 0.920 123 Q CB -0.409 28.401 28.738 0.120 0.000 0.973 123 Q HN 0.152 nan 8.270 nan 0.000 0.528 124 F N -0.030 119.944 119.950 0.040 0.000 2.637 124 F HA -0.215 4.312 4.527 -0.000 0.000 0.372 124 F C 1.201 177.000 175.800 -0.001 0.000 1.107 124 F CA 0.825 58.844 58.000 0.031 0.000 1.325 124 F CB 0.315 39.350 39.000 0.058 0.000 1.016 124 F HN 0.071 nan 8.300 nan 0.000 0.593 125 L N 3.231 124.473 121.223 0.031 0.000 2.932 125 L HA 0.393 4.733 4.340 0.000 0.000 0.168 125 L C -0.655 176.202 176.870 -0.022 0.000 1.125 125 L CA 0.724 55.559 54.840 -0.009 0.000 0.868 125 L CB 0.561 42.549 42.059 -0.117 0.000 1.496 125 L HN 0.310 nan 8.230 nan 0.000 0.519 126 V N -1.272 118.589 119.914 -0.088 0.000 2.653 126 V HA 0.594 4.714 4.120 0.000 0.000 0.298 126 V C -0.559 175.346 176.094 -0.314 0.000 1.097 126 V CA -0.489 61.694 62.300 -0.195 0.000 0.908 126 V CB 0.778 32.473 31.823 -0.214 0.000 1.024 126 V HN 0.252 nan 8.190 nan 0.000 0.435 127 T N 4.676 119.026 114.554 -0.340 0.000 2.952 127 T HA 0.895 5.245 4.350 0.000 0.000 0.286 127 T C -0.774 173.617 174.700 -0.516 0.000 1.024 127 T CA -0.153 61.808 62.100 -0.232 0.000 1.029 127 T CB 1.526 70.376 68.868 -0.030 0.000 1.094 127 T HN 0.549 nan 8.240 nan 0.000 0.515 128 F N 0.220 120.167 119.950 -0.005 0.000 2.640 128 F HA 0.769 5.296 4.527 -0.000 0.000 0.324 128 F C 0.281 176.082 175.800 0.000 0.000 1.077 128 F CA -1.150 56.849 58.000 -0.002 0.000 0.965 128 F CB 1.885 40.878 39.000 -0.012 0.000 1.351 128 F HN 0.339 nan 8.300 nan 0.000 0.487 129 K N -0.469 120.048 120.400 0.196 0.000 2.469 129 K HA 0.462 4.782 4.320 0.000 0.000 0.268 129 K C -0.934 175.716 176.600 0.083 0.000 1.027 129 K CA -0.565 55.783 56.287 0.102 0.000 0.893 129 K CB 1.722 34.255 32.500 0.056 0.000 1.460 129 K HN 0.467 nan 8.250 nan 0.000 0.449 130 E N -0.439 119.790 120.200 0.048 0.000 2.722 130 E HA -0.138 4.212 4.350 0.000 0.000 0.265 130 E C -1.332 175.281 176.600 0.020 0.000 1.081 130 E CA 0.728 57.146 56.400 0.030 0.000 0.781 130 E CB -1.283 28.435 29.700 0.030 0.000 1.372 130 E HN 0.292 nan 8.360 nan 0.000 0.423 131 V N -0.806 119.122 119.914 0.023 0.000 2.432 131 V HA 0.594 4.714 4.120 0.000 0.000 0.271 131 V C 1.791 177.879 176.094 -0.010 0.000 1.046 131 V CA 0.657 62.953 62.300 -0.005 0.000 0.945 131 V CB 1.014 32.833 31.823 -0.006 0.000 0.992 131 V HN 0.526 nan 8.190 nan 0.000 0.471 132 G N 4.525 113.306 108.800 -0.033 0.000 2.313 132 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 132 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 132 G C 1.204 176.088 174.900 -0.027 0.000 1.023 132 G CA 0.207 45.286 45.100 -0.035 0.000 0.626 132 G HN 0.471 nan 8.290 nan 0.000 0.503 133 R N 0.378 120.869 120.500 -0.016 0.000 2.103 133 R HA 0.012 4.352 4.340 0.000 0.000 0.234 133 R C 1.082 177.370 176.300 -0.021 0.000 1.132 133 R CA 1.245 57.338 56.100 -0.013 0.000 0.925 133 R CB -0.452 29.845 30.300 -0.006 0.000 0.842 133 R HN 0.342 nan 8.270 nan 0.000 0.430 134 R N 1.091 121.577 120.500 -0.023 0.000 2.407 134 R HA 0.319 4.659 4.340 0.000 0.000 0.303 134 R C -2.260 174.013 176.300 -0.044 0.000 0.981 134 R CA -2.406 53.677 56.100 -0.028 0.000 0.905 134 R CB 0.744 31.033 30.300 -0.018 0.000 1.099 134 R HN 0.011 nan 8.270 nan 0.000 0.459 135 P HA 0.064 nan 4.420 nan 0.000 0.257 135 P C -2.309 174.941 177.300 -0.083 0.000 1.189 135 P CA -0.748 62.304 63.100 -0.080 0.000 0.780 135 P CB -0.134 31.520 31.700 -0.078 0.000 0.772 136 P HA 0.088 nan 4.420 nan 0.000 0.267 136 P C -0.035 177.201 177.300 -0.106 0.000 1.205 136 P CA 0.129 63.159 63.100 -0.116 0.000 0.765 136 P CB 0.467 32.057 31.700 -0.183 0.000 0.828 137 T N -1.042 113.504 114.554 -0.013 0.000 2.888 137 T HA 0.378 4.728 4.350 0.000 0.000 0.288 137 T C 0.784 175.624 174.700 0.232 0.000 1.063 137 T CA -0.735 61.431 62.100 0.110 0.000 1.010 137 T CB 0.513 69.445 68.868 0.106 0.000 1.214 137 T HN 0.190 nan 8.240 nan 0.000 0.533 138 F N 1.357 121.433 119.950 0.211 0.000 2.053 138 F HA -0.181 4.346 4.527 0.000 0.000 0.295 138 F C 2.631 178.458 175.800 0.046 0.000 1.102 138 F CA 2.494 60.555 58.000 0.102 0.000 1.225 138 F CB -0.814 38.048 39.000 -0.230 0.000 0.961 138 F HN 0.859 nan 8.300 nan 0.000 0.495 139 G N -0.418 108.574 108.800 0.321 0.000 2.556 139 G HA2 -0.409 3.551 3.960 0.000 0.000 0.220 139 G HA3 -0.409 3.551 3.960 0.000 0.000 0.220 139 G C 1.294 176.282 174.900 0.146 0.000 1.156 139 G CA 1.369 46.576 45.100 0.179 0.000 0.766 139 G HN 0.366 nan 8.290 nan 0.000 0.583 140 D N 0.768 121.229 120.400 0.102 0.000 2.157 140 D HA -0.143 4.497 4.640 0.000 0.000 0.191 140 D C 2.812 179.107 176.300 -0.007 0.000 1.004 140 D CA 1.564 55.579 54.000 0.025 0.000 0.854 140 D CB -0.546 40.239 40.800 -0.026 0.000 0.936 140 D HN 0.336 nan 8.370 nan 0.000 0.446 141 A N 0.714 123.548 122.820 0.023 0.000 1.828 141 A HA -0.184 4.136 4.320 0.000 0.000 0.215 141 A C 2.401 180.001 177.584 0.027 0.000 1.203 141 A CA 3.061 55.075 52.037 -0.039 0.000 0.614 141 A CB -1.103 17.852 19.000 -0.076 0.000 0.844 141 A HN 0.341 nan 8.150 nan 0.000 0.445 142 S N 0.082 115.887 115.700 0.176 0.000 2.381 142 S HA -0.209 4.261 4.470 0.000 0.000 0.230 142 S C 1.566 176.222 174.600 0.094 0.000 1.052 142 S CA 1.816 60.115 58.200 0.164 0.000 1.068 142 S CB -1.427 61.894 63.200 0.200 0.000 0.918 142 S HN 0.406 nan 8.310 nan 0.000 0.448 143 V N 1.903 121.869 119.914 0.087 0.000 3.330 143 V HA -0.033 4.087 4.120 0.000 0.000 0.273 143 V C 1.902 178.065 176.094 0.114 0.000 1.179 143 V CA 1.331 63.687 62.300 0.092 0.000 1.174 143 V CB -1.186 30.692 31.823 0.091 0.000 0.794 143 V HN 0.571 nan 8.190 nan 0.000 0.527 144 I N -0.233 120.362 120.570 0.042 0.000 3.172 144 I HA 0.111 4.281 4.170 0.000 0.000 0.278 144 I C 2.506 178.669 176.117 0.077 0.000 1.174 144 I CA 0.923 62.239 61.300 0.028 0.000 1.445 144 I CB -0.405 37.423 38.000 -0.287 0.000 1.175 144 I HN 0.199 nan 8.210 nan 0.000 0.447 145 A N 1.202 124.047 122.820 0.041 0.000 1.897 145 A HA -0.065 4.255 4.320 0.000 0.000 0.215 145 A C 2.284 179.917 177.584 0.082 0.000 1.181 145 A CA 0.996 53.062 52.037 0.049 0.000 0.620 145 A CB -0.752 18.264 19.000 0.026 0.000 0.821 145 A HN 0.369 nan 8.150 nan 0.000 0.443 146 L N -0.940 120.337 121.223 0.089 0.000 2.349 146 L HA -0.151 4.189 4.340 0.000 0.000 0.220 146 L C 2.042 178.980 176.870 0.113 0.000 1.130 146 L CA 1.708 56.604 54.840 0.094 0.000 0.791 146 L CB -0.017 42.094 42.059 0.087 0.000 0.918 146 L HN 0.514 nan 8.230 nan 0.000 0.444 147 E N -1.323 118.961 120.200 0.140 0.000 2.498 147 E HA -0.036 4.314 4.350 0.000 0.000 0.203 147 E C 1.198 177.904 176.600 0.177 0.000 1.013 147 E CA -0.026 56.467 56.400 0.155 0.000 0.927 147 E CB 0.424 30.234 29.700 0.183 0.000 1.012 147 E HN 0.198 nan 8.360 nan 0.000 0.482 148 L N -0.087 121.248 121.223 0.186 0.000 2.616 148 L HA 0.343 4.683 4.340 0.000 0.000 0.229 148 L C 0.835 177.918 176.870 0.354 0.000 1.110 148 L CA 0.829 55.814 54.840 0.241 0.000 0.884 148 L CB 0.224 42.402 42.059 0.198 0.000 1.115 148 L HN 0.212 nan 8.230 nan 0.000 0.481 149 L N -1.634 119.740 121.223 0.252 0.000 2.356 149 L HA 0.128 4.468 4.340 0.000 0.000 0.193 149 L C 1.952 178.963 176.870 0.235 0.000 1.087 149 L CA 0.345 55.355 54.840 0.283 0.000 0.817 149 L CB -0.511 41.629 42.059 0.136 0.000 1.035 149 L HN 0.124 nan 8.230 nan 0.000 0.482 150 N N 0.773 119.569 118.700 0.160 0.000 2.020 150 N HA -0.210 4.530 4.740 0.000 0.000 0.200 150 N C 0.937 176.521 175.510 0.123 0.000 1.054 150 N CA 1.806 54.930 53.050 0.123 0.000 0.874 150 N CB -0.326 38.220 38.487 0.098 0.000 1.075 150 N HN 0.259 nan 8.380 nan 0.000 0.446 151 S N 0.160 115.934 115.700 0.124 0.000 3.570 151 S HA 0.178 4.648 4.470 0.000 0.000 0.259 151 S C 0.607 175.293 174.600 0.144 0.000 1.150 151 S CA -0.347 57.921 58.200 0.113 0.000 1.139 151 S CB -0.807 62.451 63.200 0.097 0.000 1.624 151 S HN 0.417 nan 8.310 nan 0.000 0.525 152 G N 3.095 111.960 108.800 0.110 0.000 2.298 152 G HA2 0.134 4.094 3.960 0.000 0.000 0.284 152 G HA3 0.134 4.094 3.960 0.000 0.000 0.284 152 G C -0.533 174.347 174.900 -0.033 0.000 1.013 152 G CA -0.213 44.922 45.100 0.059 0.000 1.365 152 G HN 0.819 nan 8.290 nan 0.000 0.415 153 Y N 2.104 122.272 120.300 -0.220 0.000 2.361 153 Y HA 0.328 4.878 4.550 0.000 0.000 0.332 153 Y C 0.500 175.937 175.900 -0.772 0.000 1.101 153 Y CA -1.244 56.670 58.100 -0.310 0.000 1.137 153 Y CB 1.227 39.616 38.460 -0.117 0.000 1.207 153 Y HN 0.462 nan 8.280 nan 0.000 0.463 154 E N 7.173 126.554 120.200 -1.364 0.000 2.059 154 E HA 0.024 4.374 4.350 0.000 0.000 0.262 154 E C -1.135 175.017 176.600 -0.747 0.000 1.230 154 E CA 0.232 56.006 56.400 -1.043 0.000 0.951 154 E CB -0.645 28.625 29.700 -0.718 0.000 1.038 154 E HN 0.396 nan 8.360 nan 0.000 0.425 155 F N 1.409 121.358 119.950 -0.003 0.000 2.429 155 F HA 0.226 4.753 4.527 0.000 0.000 0.348 155 F C 1.030 176.892 175.800 0.103 0.000 1.109 155 F CA -0.598 57.494 58.000 0.154 0.000 1.232 155 F CB 0.486 39.581 39.000 0.158 0.000 1.157 155 F HN 0.139 nan 8.300 nan 0.000 0.564 156 D N -0.562 120.025 120.400 0.311 0.000 3.081 156 D HA 0.122 4.762 4.640 0.000 0.000 0.243 156 D C -0.377 176.057 176.300 0.223 0.000 1.388 156 D CA 0.300 54.431 54.000 0.219 0.000 1.245 156 D CB 0.407 41.301 40.800 0.156 0.000 1.319 156 D HN 0.657 nan 8.370 nan 0.000 0.377 157 E N -0.703 119.618 120.200 0.202 0.000 2.433 157 E HA 0.619 4.969 4.350 0.000 0.000 0.278 157 E C -1.166 175.489 176.600 0.092 0.000 0.976 157 E CA -0.917 55.587 56.400 0.174 0.000 0.793 157 E CB 2.123 31.932 29.700 0.183 0.000 1.311 157 E HN 0.098 nan 8.360 nan 0.000 0.460 158 G N 0.308 109.098 108.800 -0.016 0.000 2.379 158 G HA2 0.456 4.416 3.960 0.000 0.000 0.327 158 G HA3 0.456 4.416 3.960 0.000 0.000 0.327 158 G C -0.978 173.870 174.900 -0.086 0.000 1.145 158 G CA -0.507 44.553 45.100 -0.066 0.000 0.905 158 G HN 0.302 nan 8.290 nan 0.000 0.466 159 S N 1.185 116.854 115.700 -0.052 0.000 2.542 159 S HA 0.554 5.024 4.470 0.000 0.000 0.245 159 S C -0.939 173.634 174.600 -0.045 0.000 1.325 159 S CA -0.634 57.538 58.200 -0.046 0.000 1.176 159 S CB 1.059 64.242 63.200 -0.028 0.000 1.045 159 S HN 0.369 nan 8.310 nan 0.000 0.481 160 I N 4.293 124.837 120.570 -0.044 0.000 2.439 160 I HA 0.532 4.702 4.170 0.000 0.000 0.283 160 I C -0.585 175.569 176.117 0.062 0.000 1.023 160 I CA -1.269 60.016 61.300 -0.024 0.000 1.100 160 I CB 1.519 39.475 38.000 -0.073 0.000 1.238 160 I HN 0.790 nan 8.210 nan 0.000 0.445 161 I N 5.251 125.869 120.570 0.079 0.000 2.648 161 I HA 0.836 5.006 4.170 0.000 0.000 0.304 161 I C -0.786 175.469 176.117 0.230 0.000 1.009 161 I CA -0.746 60.638 61.300 0.140 0.000 1.114 161 I CB 1.851 39.862 38.000 0.020 0.000 1.293 161 I HN 0.491 nan 8.210 nan 0.000 0.449 162 F N 0.666 120.570 119.950 -0.077 0.000 2.858 162 F HA 0.462 4.989 4.527 0.000 0.000 0.319 162 F C -1.991 173.775 175.800 -0.056 0.000 1.166 162 F CA -1.292 56.648 58.000 -0.099 0.000 0.899 162 F CB 1.110 40.022 39.000 -0.147 0.000 1.332 162 F HN 0.401 nan 8.300 nan 0.000 0.461 163 N N 2.120 120.723 118.700 -0.162 0.000 2.609 163 N HA 0.239 4.979 4.740 0.000 0.000 0.234 163 N C -0.828 174.614 175.510 -0.114 0.000 1.001 163 N CA -0.604 52.357 53.050 -0.149 0.000 0.926 163 N CB 1.756 40.253 38.487 0.015 0.000 1.130 163 N HN 0.629 nan 8.380 nan 0.000 0.510 164 R N 1.725 122.026 120.500 -0.332 0.000 2.698 164 R HA 0.004 4.344 4.340 0.000 0.000 0.266 164 R C -0.700 175.682 176.300 0.136 0.000 1.026 164 R CA 0.072 56.133 56.100 -0.065 0.000 1.102 164 R CB 0.367 30.606 30.300 -0.102 0.000 0.978 164 R HN 0.359 nan 8.270 nan 0.000 0.436 165 F N 4.571 124.543 119.950 0.037 0.000 2.405 165 F HA 0.315 4.842 4.527 -0.000 0.000 0.355 165 F C 0.550 176.395 175.800 0.076 0.000 1.121 165 F CA -0.432 57.611 58.000 0.071 0.000 1.112 165 F CB 1.027 40.056 39.000 0.048 0.000 1.126 165 F HN 0.574 nan 8.300 nan 0.000 0.481 166 R N 2.189 122.422 120.500 -0.446 0.000 2.056 166 R HA 0.190 4.530 4.340 0.000 0.000 0.215 166 R C 0.110 175.941 176.300 -0.782 0.000 1.205 166 R CA 0.872 56.707 56.100 -0.441 0.000 1.020 166 R CB -0.003 30.166 30.300 -0.219 0.000 0.911 166 R HN 0.678 nan 8.270 nan 0.000 0.451 167 S N -0.958 114.300 115.700 -0.738 0.000 2.667 167 S HA 0.179 4.649 4.470 0.000 0.000 0.292 167 S C 1.169 175.550 174.600 -0.364 0.000 1.126 167 S CA -0.678 57.204 58.200 -0.531 0.000 0.881 167 S CB 1.770 64.838 63.200 -0.219 0.000 1.132 167 S HN -0.013 nan 8.310 nan 0.000 0.492 168 V N 0.046 119.922 119.914 -0.064 0.000 2.469 168 V HA -0.109 4.011 4.120 0.000 0.000 0.251 168 V C 1.858 177.929 176.094 -0.039 0.000 1.064 168 V CA 1.913 64.208 62.300 -0.009 0.000 1.066 168 V CB -1.607 30.129 31.823 -0.144 0.000 0.667 168 V HN 0.848 nan 8.190 nan 0.000 0.461 169 I N -0.758 119.784 120.570 -0.047 0.000 3.793 169 I HA 0.398 4.568 4.170 0.000 0.000 0.315 169 I C 0.773 176.894 176.117 0.006 0.000 1.275 169 I CA 0.625 61.911 61.300 -0.023 0.000 1.214 169 I CB -0.139 37.840 38.000 -0.035 0.000 1.018 169 I HN 0.277 nan 8.210 nan 0.000 0.439 170 S N -0.486 115.216 115.700 0.002 0.000 2.552 170 S HA 0.565 5.035 4.470 0.000 0.000 0.272 170 S C -0.516 174.106 174.600 0.037 0.000 1.150 170 S CA -0.640 57.564 58.200 0.006 0.000 0.849 170 S CB 0.806 63.944 63.200 -0.104 0.000 1.113 170 S HN 0.358 nan 8.310 nan 0.000 0.458 171 Y N 1.977 122.201 120.300 -0.126 0.000 3.147 171 Y HA 0.814 5.364 4.550 -0.000 0.000 0.153 171 Y C -0.202 175.623 175.900 -0.125 0.000 0.875 171 Y CA -0.180 57.844 58.100 -0.127 0.000 1.849 171 Y CB -0.099 38.335 38.460 -0.043 0.000 1.322 171 Y HN 0.809 nan 8.280 nan 0.000 0.348 172 K N 1.246 121.450 120.400 -0.326 0.000 1.310 172 K HA 0.014 4.334 4.320 0.000 0.000 1.056 172 K C -1.236 175.273 176.600 -0.152 0.000 0.650 172 K CA 0.794 56.922 56.287 -0.264 0.000 0.795 172 K CB -1.243 31.150 32.500 -0.178 0.000 3.527 172 K HN 0.683 nan 8.250 nan 0.000 0.099 173 T N 3.297 117.753 114.554 -0.163 0.000 2.795 173 T HA 0.330 4.680 4.350 0.000 0.000 0.314 173 T C -0.199 174.353 174.700 -0.246 0.000 1.069 173 T CA -0.075 61.930 62.100 -0.160 0.000 1.071 173 T CB 0.599 69.402 68.868 -0.108 0.000 0.988 173 T HN 0.482 nan 8.240 nan 0.000 0.543 174 E N -0.152 119.845 120.200 -0.337 0.000 2.335 174 E HA 0.256 4.606 4.350 0.000 0.000 0.280 174 E C -1.393 175.106 176.600 -0.168 0.000 0.918 174 E CA -0.425 55.789 56.400 -0.309 0.000 0.765 174 E CB 1.672 31.071 29.700 -0.502 0.000 1.218 174 E HN 0.559 nan 8.360 nan 0.000 0.425 175 E N 3.177 123.337 120.200 -0.066 0.000 2.134 175 E HA 0.278 4.628 4.350 0.000 0.000 0.278 175 E C -0.954 175.665 176.600 0.033 0.000 0.959 175 E CA -0.608 55.789 56.400 -0.005 0.000 0.783 175 E CB 0.807 30.497 29.700 -0.017 0.000 1.095 175 E HN 0.185 nan 8.360 nan 0.000 0.399 176 K N 4.038 124.481 120.400 0.071 0.000 2.318 176 K HA 0.524 4.844 4.320 0.000 0.000 0.249 176 K C -2.648 173.911 176.600 -0.069 0.000 0.942 176 K CA -2.050 54.256 56.287 0.032 0.000 0.808 176 K CB 2.035 34.599 32.500 0.107 0.000 1.189 176 K HN 0.313 nan 8.250 nan 0.000 0.428 177 P HA 0.469 nan 4.420 nan 0.000 0.306 177 P C -0.763 176.205 177.300 -0.553 0.000 1.385 177 P CA -0.674 62.238 63.100 -0.313 0.000 0.915 177 P CB 1.235 32.750 31.700 -0.308 0.000 1.013 178 I N 3.788 124.046 120.570 -0.520 0.000 2.509 178 I HA 0.337 4.507 4.170 0.000 0.000 0.293 178 I C -0.357 175.517 176.117 -0.405 0.000 1.020 178 I CA -0.958 60.008 61.300 -0.557 0.000 1.088 178 I CB 1.384 39.165 38.000 -0.365 0.000 1.267 178 I HN 0.248 nan 8.210 nan 0.000 0.430 179 F N 4.465 124.504 119.950 0.148 0.000 2.464 179 F HA 0.146 4.673 4.527 0.000 0.000 0.353 179 F C 1.804 177.661 175.800 0.095 0.000 1.191 179 F CA 0.030 58.113 58.000 0.138 0.000 1.147 179 F CB 0.592 39.691 39.000 0.164 0.000 1.294 179 F HN 0.491 nan 8.300 nan 0.000 0.583 180 S N 2.479 118.293 115.700 0.189 0.000 2.423 180 S HA -0.071 4.399 4.470 0.000 0.000 0.231 180 S C 0.530 175.195 174.600 0.108 0.000 1.014 180 S CA 0.486 58.764 58.200 0.131 0.000 0.965 180 S CB -0.109 63.220 63.200 0.216 0.000 0.785 180 S HN 0.385 nan 8.310 nan 0.000 0.495 181 L N 1.819 123.161 121.223 0.198 0.000 2.287 181 L HA 0.420 4.760 4.340 0.000 0.000 0.287 181 L C 0.702 177.644 176.870 0.121 0.000 1.022 181 L CA -0.129 54.819 54.840 0.180 0.000 0.814 181 L CB 1.416 43.614 42.059 0.231 0.000 1.217 181 L HN -0.075 nan 8.230 nan 0.000 0.420 182 D N 1.609 122.049 120.400 0.067 0.000 2.265 182 D HA -0.167 4.473 4.640 0.000 0.000 0.208 182 D C 1.246 177.571 176.300 0.041 0.000 0.977 182 D CA 1.480 55.507 54.000 0.045 0.000 0.871 182 D CB 0.573 41.389 40.800 0.027 0.000 0.925 182 D HN 0.778 nan 8.370 nan 0.000 0.485 183 T N 1.035 115.627 114.554 0.063 0.000 2.595 183 T HA -0.171 4.179 4.350 0.000 0.000 0.264 183 T C 1.937 176.655 174.700 0.030 0.000 1.058 183 T CA 0.749 62.879 62.100 0.049 0.000 1.166 183 T CB -0.214 68.694 68.868 0.067 0.000 0.863 183 T HN 0.187 nan 8.240 nan 0.000 0.415 184 I N 1.249 121.852 120.570 0.055 0.000 2.454 184 I HA -0.132 4.038 4.170 0.000 0.000 0.254 184 I C 2.169 178.246 176.117 -0.067 0.000 1.156 184 I CA 1.154 62.471 61.300 0.028 0.000 1.433 184 I CB -0.733 37.335 38.000 0.112 0.000 1.082 184 I HN 0.162 nan 8.210 nan 0.000 0.432 185 S N 0.737 116.416 115.700 -0.035 0.000 2.348 185 S HA -0.088 4.382 4.470 0.000 0.000 0.221 185 S C 1.386 175.885 174.600 -0.167 0.000 1.033 185 S CA 1.144 59.266 58.200 -0.130 0.000 1.010 185 S CB -0.224 62.964 63.200 -0.020 0.000 0.891 185 S HN 0.455 nan 8.310 nan 0.000 0.442 186 S N 2.171 117.821 115.700 -0.084 0.000 3.864 186 S HA 0.506 4.976 4.470 0.000 0.000 0.202 186 S C 0.508 175.069 174.600 -0.065 0.000 1.402 186 S CA -0.364 57.796 58.200 -0.067 0.000 1.072 186 S CB -0.538 62.645 63.200 -0.028 0.000 1.383 186 S HN 0.531 nan 8.310 nan 0.000 0.458 187 A N 1.823 124.579 122.820 -0.105 0.000 2.398 187 A HA 0.285 4.605 4.320 0.000 0.000 0.264 187 A C 1.462 179.012 177.584 -0.057 0.000 1.564 187 A CA -0.080 51.906 52.037 -0.085 0.000 0.828 187 A CB 0.098 19.021 19.000 -0.129 0.000 1.444 187 A HN 0.487 nan 8.150 nan 0.000 0.565 188 E N -0.708 119.464 120.200 -0.047 0.000 2.011 188 E HA -0.076 4.274 4.350 0.000 0.000 0.191 188 E C 2.190 178.776 176.600 -0.024 0.000 0.980 188 E CA 1.237 57.620 56.400 -0.028 0.000 0.814 188 E CB -0.356 29.332 29.700 -0.020 0.000 0.775 188 E HN 0.578 nan 8.360 nan 0.000 0.454 189 S N 0.983 116.666 115.700 -0.029 0.000 2.461 189 S HA -0.177 4.293 4.470 0.000 0.000 0.246 189 S C 1.139 175.740 174.600 0.002 0.000 1.007 189 S CA 0.752 58.942 58.200 -0.017 0.000 0.976 189 S CB -0.162 63.027 63.200 -0.018 0.000 0.763 189 S HN 0.138 nan 8.310 nan 0.000 0.508 190 M N 2.018 121.615 119.600 -0.006 0.000 3.396 190 M HA 0.191 4.671 4.480 0.000 0.000 0.255 190 M C 0.504 176.840 176.300 0.060 0.000 1.398 190 M CA -0.204 55.123 55.300 0.045 0.000 1.554 190 M CB -0.389 32.194 32.600 -0.028 0.000 1.070 190 M HN 0.074 nan 8.290 nan 0.000 0.587 191 S N 0.541 116.276 115.700 0.059 0.000 2.684 191 S HA 0.209 4.679 4.470 0.000 0.000 0.268 191 S C 1.112 175.719 174.600 0.010 0.000 1.075 191 S CA -0.314 57.909 58.200 0.037 0.000 1.184 191 S CB -0.667 62.537 63.200 0.006 0.000 1.129 191 S HN 0.645 nan 8.310 nan 0.000 0.630 192 I N 0.892 121.442 120.570 -0.034 0.000 3.102 192 I HA -0.010 4.160 4.170 0.000 0.000 0.278 192 I C -0.042 175.869 176.117 -0.343 0.000 1.316 192 I CA 0.896 62.073 61.300 -0.205 0.000 1.425 192 I CB -0.542 37.268 38.000 -0.317 0.000 1.073 192 I HN 0.271 nan 8.210 nan 0.000 0.503 193 Y N -0.083 120.200 120.300 -0.028 0.000 2.524 193 Y HA 0.385 4.935 4.550 0.000 0.000 0.344 193 Y C 0.380 176.262 175.900 -0.030 0.000 1.012 193 Y CA -1.169 56.913 58.100 -0.030 0.000 1.068 193 Y CB 1.099 39.540 38.460 -0.032 0.000 1.249 193 Y HN -0.143 nan 8.280 nan 0.000 0.468 194 D N 0.111 120.596 120.400 0.141 0.000 2.539 194 D HA 0.107 4.747 4.640 0.000 0.000 0.276 194 D C -0.606 175.720 176.300 0.043 0.000 1.206 194 D CA 0.002 54.038 54.000 0.061 0.000 1.081 194 D CB 0.365 41.185 40.800 0.032 0.000 1.142 194 D HN 0.555 nan 8.370 nan 0.000 0.595 195 D N 0.309 120.719 120.400 0.017 0.000 2.745 195 D HA -0.191 4.449 4.640 0.000 0.000 0.225 195 D C 0.259 176.559 176.300 0.001 0.000 1.212 195 D CA 0.438 54.440 54.000 0.002 0.000 0.632 195 D CB -1.290 39.503 40.800 -0.011 0.000 0.994 195 D HN 0.343 nan 8.370 nan 0.000 0.407 196 I N 0.740 121.316 120.570 0.011 0.000 2.882 196 I HA -0.066 4.104 4.170 0.000 0.000 0.276 196 I C 0.472 176.593 176.117 0.006 0.000 1.096 196 I CA -0.143 61.163 61.300 0.010 0.000 1.872 196 I CB -0.504 37.507 38.000 0.018 0.000 1.383 196 I HN -0.066 nan 8.210 nan 0.000 0.758 197 D N 2.821 123.221 120.400 0.001 0.000 2.450 197 D HA 0.028 4.668 4.640 0.000 0.000 0.247 197 D C 1.210 177.515 176.300 0.009 0.000 1.162 197 D CA -0.027 53.975 54.000 0.003 0.000 0.879 197 D CB 1.476 42.275 40.800 -0.002 0.000 1.163 197 D HN 0.358 nan 8.370 nan 0.000 0.472 198 A N 2.338 125.165 122.820 0.012 0.000 2.259 198 A HA -0.161 4.159 4.320 0.000 0.000 0.212 198 A C 1.052 178.649 177.584 0.022 0.000 1.178 198 A CA 0.916 52.964 52.037 0.018 0.000 0.734 198 A CB -0.016 18.996 19.000 0.019 0.000 0.774 198 A HN 0.364 nan 8.150 nan 0.000 0.481 199 D N -2.616 117.794 120.400 0.017 0.000 2.500 199 D HA 0.136 4.776 4.640 0.000 0.000 0.218 199 D C 1.180 177.490 176.300 0.016 0.000 1.140 199 D CA 0.185 54.196 54.000 0.018 0.000 0.830 199 D CB 0.688 41.496 40.800 0.013 0.000 1.055 199 D HN 0.117 nan 8.370 nan 0.000 0.512 200 V N 0.491 120.411 119.914 0.010 0.000 3.660 200 V HA 0.181 4.301 4.120 0.000 0.000 0.276 200 V C 1.506 177.622 176.094 0.036 0.000 1.317 200 V CA 0.466 62.767 62.300 0.002 0.000 1.097 200 V CB 0.171 31.975 31.823 -0.031 0.000 0.863 200 V HN 0.124 nan 8.190 nan 0.000 0.438 201 L N -0.805 120.451 121.223 0.055 0.000 2.316 201 L HA 0.159 4.499 4.340 0.000 0.000 0.207 201 L C 2.455 179.382 176.870 0.094 0.000 1.070 201 L CA 0.385 55.286 54.840 0.101 0.000 0.820 201 L CB -0.442 41.653 42.059 0.061 0.000 0.992 201 L HN 0.209 nan 8.230 nan 0.000 0.466 202 R N 1.232 121.767 120.500 0.058 0.000 2.211 202 R HA -0.125 4.215 4.340 0.000 0.000 0.240 202 R C 0.516 176.854 176.300 0.064 0.000 1.144 202 R CA 1.104 57.231 56.100 0.046 0.000 0.992 202 R CB -0.301 30.020 30.300 0.035 0.000 0.869 202 R HN 0.214 nan 8.270 nan 0.000 0.462 203 N N -0.327 118.425 118.700 0.086 0.000 2.761 203 N HA 0.099 4.839 4.740 0.000 0.000 0.317 203 N C -1.002 174.634 175.510 0.210 0.000 1.546 203 N CA -0.001 53.113 53.050 0.107 0.000 1.015 203 N CB 0.809 39.327 38.487 0.051 0.000 1.343 203 N HN 0.238 nan 8.380 nan 0.000 0.504 204 Y N -0.502 119.836 120.300 0.063 0.000 2.594 204 Y HA 0.026 4.576 4.550 0.000 0.000 0.313 204 Y C 1.467 177.449 175.900 0.136 0.000 0.920 204 Y CA 0.330 58.488 58.100 0.097 0.000 0.905 204 Y CB 0.009 38.483 38.460 0.024 0.000 1.413 204 Y HN 0.084 nan 8.280 nan 0.000 0.571 205 Q N 1.535 121.348 119.800 0.022 0.000 2.311 205 Q HA -0.064 4.276 4.340 0.000 0.000 0.203 205 Q C 0.805 176.810 176.000 0.009 0.000 0.954 205 Q CA 1.848 57.644 55.803 -0.012 0.000 0.885 205 Q CB 0.127 28.881 28.738 0.025 0.000 0.963 205 Q HN 0.749 nan 8.270 nan 0.000 0.471 206 E N -0.907 119.322 120.200 0.047 0.000 2.122 206 E HA -0.117 4.233 4.350 0.000 0.000 0.190 206 E C 1.212 177.878 176.600 0.110 0.000 0.977 206 E CA 0.530 56.959 56.400 0.049 0.000 0.820 206 E CB 0.046 29.780 29.700 0.057 0.000 0.770 206 E HN 0.346 nan 8.360 nan 0.000 0.462 207 Y N 0.370 120.693 120.300 0.039 0.000 2.511 207 Y HA -0.002 4.548 4.550 0.000 0.000 0.279 207 Y C 2.245 178.185 175.900 0.066 0.000 1.157 207 Y CA 0.838 58.988 58.100 0.084 0.000 1.300 207 Y CB 0.345 38.881 38.460 0.126 0.000 1.052 207 Y HN -0.045 nan 8.280 nan 0.000 0.529 208 S N -0.833 114.855 115.700 -0.019 0.000 2.458 208 S HA -0.090 4.380 4.470 0.000 0.000 0.223 208 S C 1.843 176.349 174.600 -0.157 0.000 1.019 208 S CA 0.707 58.830 58.200 -0.128 0.000 0.937 208 S CB -0.461 62.655 63.200 -0.141 0.000 0.788 208 S HN 0.454 nan 8.310 nan 0.000 0.511 209 L N 2.306 123.464 121.223 -0.108 0.000 1.988 209 L HA 0.340 4.680 4.340 0.000 0.000 0.207 209 L C 2.107 178.907 176.870 -0.116 0.000 1.071 209 L CA 1.866 56.637 54.840 -0.114 0.000 0.744 209 L CB -0.931 41.084 42.059 -0.074 0.000 0.893 209 L HN 0.378 nan 8.230 nan 0.000 0.433 210 A N -0.687 122.086 122.820 -0.079 0.000 2.604 210 A HA 0.107 4.427 4.320 0.000 0.000 0.248 210 A C 1.060 178.567 177.584 -0.129 0.000 1.466 210 A CA 0.410 52.420 52.037 -0.045 0.000 1.222 210 A CB -0.926 18.127 19.000 0.088 0.000 0.945 210 A HN 0.606 nan 8.150 nan 0.000 0.600 211 N N -1.507 117.080 118.700 -0.189 0.000 2.149 211 N HA 0.088 4.828 4.740 0.000 0.000 0.229 211 N C 0.957 176.411 175.510 -0.094 0.000 1.284 211 N CA 0.076 53.020 53.050 -0.177 0.000 0.864 211 N CB 0.172 38.541 38.487 -0.198 0.000 1.169 211 N HN 0.366 nan 8.380 nan 0.000 0.478 212 I N 1.208 121.688 120.570 -0.150 0.000 2.260 212 I HA 0.169 4.339 4.170 0.000 0.000 0.237 212 I C 1.903 177.909 176.117 -0.186 0.000 1.075 212 I CA 0.701 61.907 61.300 -0.157 0.000 1.376 212 I CB -0.381 37.481 38.000 -0.230 0.000 1.107 212 I HN 0.007 nan 8.210 nan 0.000 0.420 213 I N 0.007 120.452 120.570 -0.209 0.000 2.147 213 I HA -0.452 3.719 4.170 0.000 0.000 0.245 213 I C 2.520 178.466 176.117 -0.284 0.000 1.059 213 I CA 2.463 63.616 61.300 -0.246 0.000 1.320 213 I CB -0.646 37.236 38.000 -0.196 0.000 1.021 213 I HN 0.410 nan 8.210 nan 0.000 0.415 214 Y N 0.245 120.304 120.300 -0.402 0.000 2.181 214 Y HA -0.371 4.179 4.550 0.000 0.000 0.288 214 Y C 2.548 178.213 175.900 -0.391 0.000 1.146 214 Y CA 1.907 59.705 58.100 -0.504 0.000 1.164 214 Y CB -0.560 37.347 38.460 -0.920 0.000 0.982 214 Y HN 0.232 nan 8.280 nan 0.000 0.515 215 Y N 0.904 121.031 120.300 -0.288 0.000 2.181 215 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 215 Y C 2.848 178.405 175.900 -0.572 0.000 1.146 215 Y CA 1.698 59.593 58.100 -0.342 0.000 1.164 215 Y CB -0.942 37.416 38.460 -0.171 0.000 0.982 215 Y HN 0.308 nan 8.280 nan 0.000 0.515 216 S N 0.005 115.216 115.700 -0.814 0.000 2.359 216 S HA -0.193 4.277 4.470 0.000 0.000 0.224 216 S C 1.948 176.119 174.600 -0.714 0.000 1.035 216 S CA 1.511 58.971 58.200 -1.234 0.000 1.018 216 S CB -0.948 61.683 63.200 -0.947 0.000 0.876 216 S HN 0.329 nan 8.310 nan 0.000 0.448 217 L N 2.005 122.890 121.223 -0.564 0.000 1.955 217 L HA 0.048 4.388 4.340 0.000 0.000 0.213 217 L C 2.667 179.256 176.870 -0.469 0.000 1.072 217 L CA 1.817 56.386 54.840 -0.452 0.000 0.755 217 L CB -1.185 40.609 42.059 -0.441 0.000 0.888 217 L HN 0.296 nan 8.230 nan 0.000 0.432 218 K N -0.172 119.846 120.400 -0.636 0.000 2.589 218 K HA -0.134 4.186 4.320 0.000 0.000 0.195 218 K C 1.741 178.092 176.600 -0.415 0.000 1.040 218 K CA 0.526 56.485 56.287 -0.546 0.000 0.950 218 K CB 0.134 32.222 32.500 -0.687 0.000 0.781 218 K HN 0.435 nan 8.250 nan 0.000 0.486 219 E N -0.290 119.663 120.200 -0.411 0.000 2.052 219 E HA -0.071 4.279 4.350 0.000 0.000 0.192 219 E C 1.820 178.349 176.600 -0.119 0.000 0.958 219 E CA 0.565 56.839 56.400 -0.210 0.000 0.835 219 E CB -0.674 28.991 29.700 -0.060 0.000 0.811 219 E HN 0.127 nan 8.360 nan 0.000 0.462 220 S N 1.056 116.719 115.700 -0.061 0.000 2.408 220 S HA -0.241 4.229 4.470 0.000 0.000 0.241 220 S C 1.972 176.482 174.600 -0.150 0.000 1.080 220 S CA 2.785 60.935 58.200 -0.082 0.000 1.109 220 S CB -0.663 62.483 63.200 -0.090 0.000 0.966 220 S HN 0.374 nan 8.310 nan 0.000 0.449 221 T N -2.758 111.690 114.554 -0.178 0.000 3.206 221 T HA 0.327 4.677 4.350 0.000 0.000 0.253 221 T C 1.068 175.664 174.700 -0.173 0.000 1.042 221 T CA 0.545 62.547 62.100 -0.163 0.000 0.931 221 T CB 0.062 68.837 68.868 -0.155 0.000 1.029 221 T HN 0.369 nan 8.240 nan 0.000 0.564 222 T N 0.639 115.070 114.554 -0.204 0.000 3.038 222 T HA 0.137 4.487 4.350 0.000 0.000 0.244 222 T C 1.906 176.533 174.700 -0.122 0.000 1.016 222 T CA 0.319 62.254 62.100 -0.276 0.000 1.098 222 T CB -0.059 68.465 68.868 -0.573 0.000 0.954 222 T HN 0.393 nan 8.240 nan 0.000 0.469 223 S N 1.398 117.070 115.700 -0.046 0.000 2.607 223 S HA 0.074 4.544 4.470 0.000 0.000 0.224 223 S C 1.616 176.071 174.600 -0.241 0.000 0.969 223 S CA 0.347 58.551 58.200 0.007 0.000 0.927 223 S CB 0.044 63.219 63.200 -0.041 0.000 0.772 223 S HN 0.493 nan 8.310 nan 0.000 0.533 224 E N 0.325 120.425 120.200 -0.166 0.000 2.306 224 E HA 0.018 4.368 4.350 0.000 0.000 0.201 224 E C 1.731 178.283 176.600 -0.079 0.000 0.874 224 E CA 0.132 56.429 56.400 -0.170 0.000 0.972 224 E CB 0.031 29.639 29.700 -0.154 0.000 0.957 224 E HN 0.113 nan 8.360 nan 0.000 0.492 225 Q N 1.183 120.964 119.800 -0.032 0.000 1.975 225 Q HA -0.146 4.194 4.340 0.000 0.000 0.205 225 Q C 2.306 178.325 176.000 0.032 0.000 0.990 225 Q CA 2.523 58.343 55.803 0.029 0.000 0.845 225 Q CB -0.718 28.066 28.738 0.076 0.000 0.913 225 Q HN 0.339 nan 8.270 nan 0.000 0.420 226 S N -0.045 115.699 115.700 0.074 0.000 2.392 226 S HA -0.243 4.227 4.470 0.000 0.000 0.232 226 S C 2.035 176.582 174.600 -0.088 0.000 1.041 226 S CA 1.559 59.679 58.200 -0.133 0.000 1.026 226 S CB -0.688 62.560 63.200 0.081 0.000 0.845 226 S HN 0.414 nan 8.310 nan 0.000 0.465 227 A N 2.598 125.380 122.820 -0.064 0.000 1.902 227 A HA -0.044 4.276 4.320 0.000 0.000 0.217 227 A C 2.365 179.925 177.584 -0.039 0.000 1.181 227 A CA 1.611 53.604 52.037 -0.073 0.000 0.623 227 A CB -0.666 18.220 19.000 -0.191 0.000 0.818 227 A HN 0.701 nan 8.150 nan 0.000 0.443 228 R N -1.108 119.369 120.500 -0.037 0.000 2.173 228 R HA 0.152 4.492 4.340 0.000 0.000 0.208 228 R C 2.084 178.370 176.300 -0.022 0.000 1.035 228 R CA 1.016 57.106 56.100 -0.018 0.000 1.004 228 R CB -0.344 29.952 30.300 -0.007 0.000 0.917 228 R HN 0.485 nan 8.270 nan 0.000 0.462 229 M N 0.614 120.192 119.600 -0.037 0.000 2.144 229 M HA -0.178 4.302 4.480 0.000 0.000 0.260 229 M C 1.318 177.589 176.300 -0.049 0.000 1.067 229 M CA 1.983 57.255 55.300 -0.048 0.000 1.095 229 M CB -0.095 32.449 32.600 -0.094 0.000 1.365 229 M HN 0.243 nan 8.290 nan 0.000 0.406 230 T N 0.388 114.910 114.554 -0.052 0.000 2.770 230 T HA 0.067 4.417 4.350 0.000 0.000 0.258 230 T C 1.659 176.350 174.700 -0.016 0.000 1.039 230 T CA 1.318 63.396 62.100 -0.036 0.000 1.143 230 T CB -0.239 68.609 68.868 -0.032 0.000 0.866 230 T HN 0.591 nan 8.240 nan 0.000 0.428 231 A N 0.921 123.737 122.820 -0.007 0.000 2.024 231 A HA -0.107 4.213 4.320 0.000 0.000 0.220 231 A C 2.138 179.721 177.584 -0.002 0.000 1.164 231 A CA 1.526 53.564 52.037 0.002 0.000 0.643 231 A CB -0.532 18.474 19.000 0.010 0.000 0.806 231 A HN 0.350 nan 8.150 nan 0.000 0.451 232 M N -0.647 118.949 119.600 -0.007 0.000 2.134 232 M HA -0.009 4.471 4.480 0.000 0.000 0.262 232 M C 1.688 177.983 176.300 -0.008 0.000 1.076 232 M CA 1.658 56.954 55.300 -0.007 0.000 1.143 232 M CB -1.019 31.576 32.600 -0.007 0.000 1.346 232 M HN 0.487 nan 8.290 nan 0.000 0.421 233 D N 0.029 120.421 120.400 -0.013 0.000 2.154 233 D HA -0.219 4.421 4.640 0.000 0.000 0.190 233 D C 1.540 177.834 176.300 -0.009 0.000 1.003 233 D CA 2.055 56.047 54.000 -0.013 0.000 0.849 233 D CB -0.230 40.559 40.800 -0.018 0.000 0.942 233 D HN 0.527 nan 8.370 nan 0.000 0.446 234 N N -0.472 118.223 118.700 -0.008 0.000 2.013 234 N HA -0.202 4.538 4.740 0.000 0.000 0.195 234 N C 1.952 177.460 175.510 -0.003 0.000 1.051 234 N CA 1.177 54.224 53.050 -0.005 0.000 0.851 234 N CB -0.315 38.171 38.487 -0.002 0.000 1.044 234 N HN 0.222 nan 8.380 nan 0.000 0.422 235 A N 1.002 123.821 122.820 -0.002 0.000 1.954 235 A HA -0.287 4.033 4.320 0.000 0.000 0.222 235 A C 2.317 179.899 177.584 -0.003 0.000 1.199 235 A CA 2.554 54.591 52.037 -0.001 0.000 0.657 235 A CB -0.985 18.015 19.000 -0.001 0.000 0.823 235 A HN 0.507 nan 8.150 nan 0.000 0.463 236 S N -0.951 114.746 115.700 -0.004 0.000 2.446 236 S HA -0.055 4.415 4.470 0.000 0.000 0.225 236 S C 1.827 176.424 174.600 -0.005 0.000 1.016 236 S CA 1.132 59.329 58.200 -0.005 0.000 0.943 236 S CB -0.228 62.968 63.200 -0.006 0.000 0.786 236 S HN 0.612 nan 8.310 nan 0.000 0.508 237 K N 1.523 121.920 120.400 -0.005 0.000 2.002 237 K HA -0.014 4.306 4.320 0.000 0.000 0.209 237 K C 2.142 178.740 176.600 -0.003 0.000 1.048 237 K CA 1.454 57.738 56.287 -0.004 0.000 0.930 237 K CB -0.335 32.162 32.500 -0.005 0.000 0.714 237 K HN 0.299 nan 8.250 nan 0.000 0.438 238 N N 1.155 119.853 118.700 -0.002 0.000 2.037 238 N HA -0.227 4.513 4.740 0.000 0.000 0.196 238 N C 1.824 177.333 175.510 -0.001 0.000 1.034 238 N CA 1.734 54.783 53.050 -0.001 0.000 0.861 238 N CB -0.578 37.909 38.487 -0.000 0.000 1.039 238 N HN 0.226 nan 8.380 nan 0.000 0.427 239 A N 0.527 123.346 122.820 -0.002 0.000 1.903 239 A HA -0.214 4.106 4.320 0.000 0.000 0.219 239 A C 2.432 180.013 177.584 -0.004 0.000 1.191 239 A CA 2.534 54.569 52.037 -0.003 0.000 0.638 239 A CB -1.103 17.894 19.000 -0.004 0.000 0.823 239 A HN 0.433 nan 8.150 nan 0.000 0.451 240 S N -1.090 114.607 115.700 -0.005 0.000 2.447 240 S HA -0.157 4.313 4.470 0.000 0.000 0.233 240 S C 1.827 176.425 174.600 -0.004 0.000 1.006 240 S CA 1.570 59.766 58.200 -0.006 0.000 0.957 240 S CB -0.238 62.958 63.200 -0.006 0.000 0.773 240 S HN 0.673 nan 8.310 nan 0.000 0.507 241 E N 0.112 120.311 120.200 -0.002 0.000 2.042 241 E HA 0.031 4.381 4.350 0.000 0.000 0.189 241 E C 2.085 178.687 176.600 0.002 0.000 0.974 241 E CA 0.684 57.084 56.400 0.000 0.000 0.806 241 E CB -0.232 29.469 29.700 0.001 0.000 0.769 241 E HN 0.514 nan 8.360 nan 0.000 0.451 242 M N 0.806 120.408 119.600 0.003 0.000 2.147 242 M HA -0.293 4.187 4.480 0.000 0.000 0.253 242 M C 1.960 178.263 176.300 0.005 0.000 1.075 242 M CA 1.729 57.032 55.300 0.005 0.000 1.085 242 M CB -0.249 32.354 32.600 0.004 0.000 1.305 242 M HN 0.246 nan 8.290 nan 0.000 0.409 243 I N -0.154 120.415 120.570 -0.001 0.000 2.151 243 I HA -0.350 3.820 4.170 0.000 0.000 0.243 243 I C 1.939 178.053 176.117 -0.004 0.000 1.080 243 I CA 1.789 63.085 61.300 -0.007 0.000 1.339 243 I CB -1.637 36.354 38.000 -0.014 0.000 1.039 243 I HN 0.376 nan 8.210 nan 0.000 0.409 244 D N 0.731 121.130 120.400 -0.001 0.000 2.117 244 D HA -0.184 4.456 4.640 0.000 0.000 0.198 244 D C 2.168 178.477 176.300 0.014 0.000 0.982 244 D CA 1.159 55.161 54.000 0.003 0.000 0.828 244 D CB -0.113 40.689 40.800 0.002 0.000 0.967 244 D HN 0.357 nan 8.370 nan 0.000 0.464 245 K N 0.592 121.001 120.400 0.015 0.000 2.148 245 K HA -0.056 4.264 4.320 0.000 0.000 0.204 245 K C 2.189 178.809 176.600 0.033 0.000 1.050 245 K CA 0.550 56.850 56.287 0.021 0.000 0.942 245 K CB -0.012 32.498 32.500 0.016 0.000 0.724 245 K HN 0.073 nan 8.250 nan 0.000 0.446 246 L N 0.142 121.385 121.223 0.033 0.000 2.102 246 L HA -0.091 4.249 4.340 0.000 0.000 0.202 246 L C 2.000 178.920 176.870 0.084 0.000 1.076 246 L CA 1.175 56.047 54.840 0.052 0.000 0.761 246 L CB -0.244 41.837 42.059 0.037 0.000 0.921 246 L HN 0.213 nan 8.230 nan 0.000 0.444 247 T N 0.326 114.909 114.554 0.048 0.000 2.918 247 T HA -0.196 4.154 4.350 0.000 0.000 0.271 247 T C 1.779 176.552 174.700 0.120 0.000 1.104 247 T CA 1.013 63.143 62.100 0.049 0.000 1.114 247 T CB -0.089 68.774 68.868 -0.009 0.000 0.855 247 T HN 0.207 nan 8.240 nan 0.000 0.518 248 L N 0.431 121.709 121.223 0.091 0.000 2.145 248 L HA -0.021 4.319 4.340 0.000 0.000 0.201 248 L C 3.028 179.953 176.870 0.092 0.000 1.075 248 L CA 1.627 56.516 54.840 0.081 0.000 0.773 248 L CB -0.578 41.510 42.059 0.047 0.000 0.936 248 L HN 0.351 nan 8.230 nan 0.000 0.451 249 T N -1.919 112.685 114.554 0.084 0.000 2.867 249 T HA -0.258 4.092 4.350 0.000 0.000 0.268 249 T C 1.785 176.528 174.700 0.072 0.000 1.057 249 T CA 1.091 63.226 62.100 0.059 0.000 1.136 249 T CB -0.517 68.377 68.868 0.043 0.000 0.874 249 T HN 0.276 nan 8.240 nan 0.000 0.466 250 F N 3.176 123.126 119.950 -0.001 0.000 2.043 250 F HA -0.132 4.395 4.527 -0.000 0.000 0.297 250 F C 2.199 177.999 175.800 -0.001 0.000 1.121 250 F CA 1.994 59.994 58.000 -0.001 0.000 1.199 250 F CB -0.673 38.326 39.000 -0.001 0.000 0.968 250 F HN 0.135 nan 8.300 nan 0.000 0.478 251 N N 0.682 119.544 118.700 0.269 0.000 2.104 251 N HA -0.185 4.555 4.740 0.000 0.000 0.190 251 N C 1.988 177.481 175.510 -0.029 0.000 1.024 251 N CA 1.641 54.764 53.050 0.122 0.000 0.853 251 N CB -0.484 38.100 38.487 0.161 0.000 1.008 251 N HN 0.415 nan 8.380 nan 0.000 0.424 252 R N 0.253 120.745 120.500 -0.014 0.000 2.080 252 R HA -0.059 4.281 4.340 0.000 0.000 0.236 252 R C 2.214 178.460 176.300 -0.090 0.000 1.137 252 R CA 1.722 57.800 56.100 -0.036 0.000 0.943 252 R CB -0.750 29.540 30.300 -0.016 0.000 0.846 252 R HN 0.211 nan 8.270 nan 0.000 0.431 253 T N 0.835 115.308 114.554 -0.136 0.000 2.737 253 T HA -0.229 4.122 4.350 0.000 0.000 0.269 253 T C 1.741 176.295 174.700 -0.244 0.000 1.040 253 T CA 1.643 63.631 62.100 -0.186 0.000 1.142 253 T CB -0.250 68.483 68.868 -0.226 0.000 0.861 253 T HN 0.345 nan 8.240 nan 0.000 0.456 254 R N 0.993 121.277 120.500 -0.359 0.000 2.082 254 R HA -0.160 4.180 4.340 0.000 0.000 0.234 254 R C 2.457 178.676 176.300 -0.135 0.000 1.136 254 R CA 1.793 57.711 56.100 -0.303 0.000 0.935 254 R CB -0.280 29.846 30.300 -0.290 0.000 0.842 254 R HN 0.502 nan 8.270 nan 0.000 0.430 255 Q N -0.062 119.686 119.800 -0.088 0.000 2.061 255 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 255 Q C 2.251 178.221 176.000 -0.050 0.000 0.984 255 Q CA 1.690 57.464 55.803 -0.048 0.000 0.846 255 Q CB -0.259 28.462 28.738 -0.029 0.000 0.902 255 Q HN 0.504 nan 8.270 nan 0.000 0.421 256 A N 0.785 123.569 122.820 -0.061 0.000 1.883 256 A HA -0.164 4.156 4.320 0.000 0.000 0.217 256 A C 2.409 179.963 177.584 -0.051 0.000 1.186 256 A CA 1.719 53.725 52.037 -0.051 0.000 0.624 256 A CB -0.789 18.177 19.000 -0.057 0.000 0.822 256 A HN 0.219 nan 8.150 nan 0.000 0.444 257 V N 0.598 120.472 119.914 -0.068 0.000 2.358 257 V HA -0.232 3.888 4.120 0.000 0.000 0.246 257 V C 2.442 178.510 176.094 -0.043 0.000 1.047 257 V CA 1.604 63.868 62.300 -0.060 0.000 1.035 257 V CB -0.705 31.070 31.823 -0.080 0.000 0.658 257 V HN 0.523 nan 8.190 nan 0.000 0.452 258 I N 0.695 121.239 120.570 -0.043 0.000 2.151 258 I HA -0.291 3.879 4.170 0.000 0.000 0.243 258 I C 2.512 178.616 176.117 -0.021 0.000 1.080 258 I CA 2.383 63.667 61.300 -0.027 0.000 1.339 258 I CB -1.362 36.625 38.000 -0.022 0.000 1.039 258 I HN 0.389 nan 8.210 nan 0.000 0.409 259 T N 0.556 115.096 114.554 -0.023 0.000 2.701 259 T HA -0.206 4.144 4.350 0.000 0.000 0.263 259 T C 1.933 176.622 174.700 -0.017 0.000 1.040 259 T CA 1.390 63.480 62.100 -0.018 0.000 1.147 259 T CB -0.297 68.561 68.868 -0.018 0.000 0.865 259 T HN 0.304 nan 8.240 nan 0.000 0.426 260 K N 1.176 121.563 120.400 -0.021 0.000 2.160 260 K HA -0.230 4.090 4.320 0.000 0.000 0.206 260 K C 2.315 178.905 176.600 -0.016 0.000 1.047 260 K CA 1.696 57.972 56.287 -0.019 0.000 0.930 260 K CB -0.089 32.397 32.500 -0.023 0.000 0.720 260 K HN 0.509 nan 8.250 nan 0.000 0.450 261 E N 0.223 120.413 120.200 -0.017 0.000 2.112 261 E HA -0.153 4.197 4.350 0.000 0.000 0.190 261 E C 2.024 178.617 176.600 -0.010 0.000 0.979 261 E CA 0.430 56.822 56.400 -0.013 0.000 0.814 261 E CB 0.010 29.702 29.700 -0.014 0.000 0.762 261 E HN 0.253 nan 8.360 nan 0.000 0.460 262 L N 0.968 122.185 121.223 -0.010 0.000 2.156 262 L HA -0.050 4.290 4.340 0.000 0.000 0.208 262 L C 1.999 178.865 176.870 -0.007 0.000 1.095 262 L CA 1.082 55.917 54.840 -0.008 0.000 0.770 262 L CB -0.364 41.690 42.059 -0.008 0.000 0.914 262 L HN 0.177 nan 8.230 nan 0.000 0.439 263 I N -0.383 120.181 120.570 -0.009 0.000 2.439 263 I HA -0.185 3.985 4.170 0.000 0.000 0.251 263 I C 2.369 178.482 176.117 -0.007 0.000 1.139 263 I CA 1.075 62.370 61.300 -0.008 0.000 1.438 263 I CB -0.338 37.657 38.000 -0.009 0.000 1.085 263 I HN 0.322 nan 8.210 nan 0.000 0.427 264 E N 0.063 120.258 120.200 -0.008 0.000 2.072 264 E HA -0.169 4.181 4.350 0.000 0.000 0.191 264 E C 2.292 178.889 176.600 -0.006 0.000 0.985 264 E CA 1.124 57.520 56.400 -0.007 0.000 0.801 264 E CB -0.065 29.630 29.700 -0.008 0.000 0.750 264 E HN 0.408 nan 8.360 nan 0.000 0.452 265 I N 1.054 121.620 120.570 -0.006 0.000 2.060 265 I HA -0.298 3.872 4.170 0.000 0.000 0.233 265 I C 2.195 178.309 176.117 -0.004 0.000 1.054 265 I CA 0.766 62.064 61.300 -0.004 0.000 1.318 265 I CB -0.280 37.718 38.000 -0.004 0.000 1.054 265 I HN 0.129 nan 8.210 nan 0.000 0.395 266 I N 0.452 121.019 120.570 -0.004 0.000 2.182 266 I HA -0.405 3.765 4.170 0.000 0.000 0.248 266 I C 2.758 178.873 176.117 -0.004 0.000 1.073 266 I CA 1.813 63.111 61.300 -0.004 0.000 1.335 266 I CB -1.558 36.440 38.000 -0.004 0.000 1.031 266 I HN 0.332 nan 8.210 nan 0.000 0.420 267 S N 0.681 116.379 115.700 -0.004 0.000 2.343 267 S HA -0.110 4.360 4.470 0.000 0.000 0.219 267 S C 2.096 176.694 174.600 -0.003 0.000 1.033 267 S CA 1.601 59.798 58.200 -0.004 0.000 1.014 267 S CB -0.730 62.467 63.200 -0.004 0.000 0.915 267 S HN 0.523 nan 8.310 nan 0.000 0.435 268 G N -0.127 108.671 108.800 -0.003 0.000 2.625 268 G HA2 0.178 4.138 3.960 0.000 0.000 0.214 268 G HA3 0.178 4.138 3.960 0.000 0.000 0.214 268 G C 1.230 176.128 174.900 -0.003 0.000 1.132 268 G CA 0.802 45.900 45.100 -0.003 0.000 0.782 268 G HN 0.669 nan 8.290 nan 0.000 0.538 269 A N 0.126 122.944 122.820 -0.003 0.000 2.115 269 A HA 0.649 4.969 4.320 0.000 0.000 0.211 269 A C 2.510 180.093 177.584 -0.002 0.000 1.169 269 A CA 1.300 53.336 52.037 -0.002 0.000 0.787 269 A CB -0.112 18.887 19.000 -0.002 0.000 0.858 269 A HN 0.459 nan 8.150 nan 0.000 0.474 270 A N 0.055 122.873 122.820 -0.002 0.000 1.930 270 A HA 0.419 4.739 4.320 0.000 0.000 0.215 270 A C 1.897 179.480 177.584 -0.002 0.000 1.176 270 A CA 1.062 53.098 52.037 -0.002 0.000 0.632 270 A CB -0.694 18.304 19.000 -0.002 0.000 0.819 270 A HN 1.003 nan 8.150 nan 0.000 0.445 271 A N 0.001 122.819 122.820 -0.002 0.000 2.358 271 A HA 0.498 4.818 4.320 0.000 0.000 0.232 271 A C 0.351 177.934 177.584 -0.002 0.000 1.498 271 A CA 0.261 52.297 52.037 -0.002 0.000 1.400 271 A CB -0.943 18.056 19.000 -0.002 0.000 0.852 271 A HN 0.428 nan 8.150 nan 0.000 0.605 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502