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 1hbu_1_C DATA FIRST_RESID 2 DATA SEQUENCE AQYYPGTTKV AQNRRNFCNP EYELEKLREI SDEDVVKILG HRAPGEEYPS DATA SEQUENCE VHPPLEEMDE PEDAIREMVE PIDGAKAGDR VRYIQFTDSM YFAPAQPYVR DATA SEQUENCE SRAYLCRYRG ADAGTLSGRQ IIETRERDLE KISKELLETE FFDPARSGVR DATA SEQUENCE GKSVHGHSLR LDEDGMMFDM LRRQIYNKDT GRVEMVKNQI GDELDEPVDL DATA SEQUENCE GEPLDEETLM EKTTIYRVDG EAYRDDVEAV EIMQRIHVLR SQGGFNL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.292 177.584 -0.487 0.000 1.274 2 A CA 0.000 51.791 52.037 -0.409 0.000 0.836 2 A CB 0.000 18.587 19.000 -0.688 0.000 0.831 3 Q N -0.364 119.185 119.800 -0.419 0.000 2.317 3 Q HA 0.352 4.684 4.340 -0.013 0.000 0.220 3 Q C 0.516 176.498 176.000 -0.031 0.000 0.873 3 Q CA 0.801 56.510 55.803 -0.158 0.000 0.936 3 Q CB 0.114 28.817 28.738 -0.059 0.000 1.105 3 Q HN 1.053 nan 8.270 nan 0.000 0.520 4 Y N -1.281 119.066 120.300 0.078 0.000 2.760 4 Y HA -0.406 4.136 4.550 -0.013 0.000 0.484 4 Y C -0.029 176.001 175.900 0.217 0.000 1.172 4 Y CA 1.862 60.036 58.100 0.124 0.000 2.808 4 Y CB -1.179 37.347 38.460 0.111 0.000 0.948 4 Y HN 0.424 nan 8.280 nan 0.000 0.551 5 Y N 1.508 121.909 120.300 0.169 0.000 2.474 5 Y HA 0.483 5.026 4.550 -0.011 0.000 0.326 5 Y C -2.765 173.198 175.900 0.106 0.000 1.160 5 Y CA -2.465 55.713 58.100 0.130 0.000 1.056 5 Y CB 1.613 40.156 38.460 0.139 0.000 1.330 5 Y HN -0.197 nan 8.280 nan 0.000 0.447 6 P HA 0.650 nan 4.420 nan 0.000 0.276 6 P C -0.344 176.922 177.300 -0.056 0.000 1.252 6 P CA 0.344 63.336 63.100 -0.181 0.000 0.802 6 P CB 1.567 33.123 31.700 -0.241 0.000 1.035 7 G N -0.568 108.254 108.800 0.037 0.000 2.375 7 G HA2 0.177 4.129 3.960 -0.013 0.000 0.663 7 G HA3 0.177 4.129 3.960 -0.013 0.000 0.663 7 G C -0.144 174.831 174.900 0.124 0.000 1.391 7 G CA -0.040 45.132 45.100 0.118 0.000 0.949 7 G HN 0.711 nan 8.290 nan 0.000 0.646 8 T N -2.433 112.193 114.554 0.120 0.000 3.200 8 T HA 0.535 4.877 4.350 -0.013 0.000 0.284 8 T C 0.980 175.740 174.700 0.099 0.000 1.009 8 T CA 1.010 63.163 62.100 0.088 0.000 0.907 8 T CB 0.014 68.915 68.868 0.056 0.000 1.120 8 T HN 1.526 nan 8.240 nan 0.000 0.534 9 T N -0.503 114.139 114.554 0.146 0.000 2.897 9 T HA 0.463 4.805 4.350 -0.013 0.000 0.278 9 T C 1.151 175.895 174.700 0.073 0.000 0.981 9 T CA -0.980 61.199 62.100 0.131 0.000 0.973 9 T CB 1.715 70.722 68.868 0.232 0.000 1.092 9 T HN -0.005 nan 8.240 nan 0.000 0.543 10 K N -0.071 120.353 120.400 0.039 0.000 2.097 10 K HA -0.062 4.251 4.320 -0.013 0.000 0.206 10 K C 2.250 178.823 176.600 -0.044 0.000 1.049 10 K CA 0.930 57.215 56.287 -0.004 0.000 0.933 10 K CB -0.701 31.794 32.500 -0.008 0.000 0.717 10 K HN 0.339 nan 8.250 nan 0.000 0.442 11 V N 1.804 121.665 119.914 -0.090 0.000 2.252 11 V HA -0.311 3.801 4.120 -0.013 0.000 0.249 11 V C 2.479 178.475 176.094 -0.164 0.000 1.056 11 V CA 2.219 64.376 62.300 -0.237 0.000 1.022 11 V CB -0.783 30.637 31.823 -0.672 0.000 0.641 11 V HN 0.391 nan 8.190 nan 0.000 0.445 12 A N -0.737 122.075 122.820 -0.015 0.000 1.933 12 A HA -0.291 4.021 4.320 -0.013 0.000 0.218 12 A C 2.165 179.803 177.584 0.091 0.000 1.175 12 A CA 2.128 54.264 52.037 0.165 0.000 0.628 12 A CB -0.546 18.655 19.000 0.335 0.000 0.814 12 A HN 0.560 nan 8.150 nan 0.000 0.444 13 Q N 0.690 120.508 119.800 0.029 0.000 2.084 13 Q HA -0.164 4.168 4.340 -0.013 0.000 0.202 13 Q C 1.711 177.631 176.000 -0.133 0.000 0.978 13 Q CA 2.172 57.958 55.803 -0.029 0.000 0.844 13 Q CB -0.375 28.342 28.738 -0.034 0.000 0.898 13 Q HN 0.675 nan 8.270 nan 0.000 0.426 14 N N 0.055 118.663 118.700 -0.153 0.000 2.166 14 N HA -0.128 4.604 4.740 -0.013 0.000 0.186 14 N C 1.640 177.056 175.510 -0.155 0.000 1.019 14 N CA 1.315 54.221 53.050 -0.239 0.000 0.856 14 N CB -0.257 38.147 38.487 -0.139 0.000 0.993 14 N HN 0.315 nan 8.380 nan 0.000 0.426 15 R N 0.832 121.278 120.500 -0.090 0.000 2.096 15 R HA 0.050 4.383 4.340 -0.013 0.000 0.235 15 R C 2.295 178.542 176.300 -0.089 0.000 1.127 15 R CA 0.888 56.933 56.100 -0.091 0.000 0.968 15 R CB -0.120 30.006 30.300 -0.290 0.000 0.861 15 R HN 0.266 nan 8.270 nan 0.000 0.440 16 R N 0.444 120.909 120.500 -0.058 0.000 2.073 16 R HA -0.076 4.256 4.340 -0.013 0.000 0.234 16 R C 1.978 178.100 176.300 -0.297 0.000 1.134 16 R CA 1.456 57.521 56.100 -0.059 0.000 0.952 16 R CB -0.346 29.998 30.300 0.073 0.000 0.850 16 R HN 0.243 nan 8.270 nan 0.000 0.433 17 N N 0.508 118.949 118.700 -0.431 0.000 2.104 17 N HA -0.157 4.575 4.740 -0.013 0.000 0.190 17 N C 1.667 176.769 175.510 -0.680 0.000 1.024 17 N CA 1.370 53.928 53.050 -0.819 0.000 0.853 17 N CB -0.479 37.056 38.487 -1.587 0.000 1.008 17 N HN 0.150 nan 8.380 nan 0.000 0.424 18 F N 0.695 120.351 119.950 -0.490 0.000 2.161 18 F HA -0.198 4.321 4.527 -0.014 0.000 0.300 18 F C 2.449 178.093 175.800 -0.261 0.000 1.089 18 F CA 0.667 58.444 58.000 -0.372 0.000 1.282 18 F CB -0.172 38.612 39.000 -0.360 0.000 1.010 18 F HN 0.079 nan 8.300 nan 0.000 0.485 19 C N -0.775 118.419 119.300 -0.177 0.000 2.467 19 C HA -0.044 4.408 4.460 -0.013 0.000 0.279 19 C C 1.185 175.840 174.990 -0.558 0.000 1.347 19 C CA -0.082 58.742 59.018 -0.324 0.000 1.748 19 C CB -1.300 26.151 27.740 -0.480 0.000 1.977 19 C HN 0.252 nan 8.230 nan 0.000 0.501 20 N N 1.463 119.761 118.700 -0.670 0.000 2.420 20 N HA 0.099 4.832 4.740 -0.013 0.000 0.262 20 N C -1.752 173.697 175.510 -0.102 0.000 1.144 20 N CA -1.687 51.077 53.050 -0.476 0.000 0.952 20 N CB 1.077 39.399 38.487 -0.275 0.000 1.081 20 N HN 0.159 nan 8.380 nan 0.000 0.480 21 P HA -0.025 nan 4.420 nan 0.000 0.226 21 P C 0.208 177.535 177.300 0.045 0.000 1.153 21 P CA 1.061 64.172 63.100 0.018 0.000 0.777 21 P CB 0.347 32.063 31.700 0.027 0.000 0.794 22 E N -2.054 118.186 120.200 0.066 0.000 2.435 22 E HA -0.063 4.279 4.350 -0.013 0.000 0.195 22 E C 0.163 176.799 176.600 0.061 0.000 1.029 22 E CA -0.182 56.254 56.400 0.060 0.000 0.865 22 E CB -0.213 29.532 29.700 0.076 0.000 0.833 22 E HN 0.307 nan 8.360 nan 0.000 0.510 23 Y N 2.275 122.542 120.300 -0.056 0.000 2.359 23 Y HA 0.045 4.588 4.550 -0.012 0.000 0.334 23 Y C 0.066 175.917 175.900 -0.081 0.000 1.058 23 Y CA -0.535 57.514 58.100 -0.085 0.000 1.244 23 Y CB 0.561 38.936 38.460 -0.141 0.000 1.187 23 Y HN -0.184 nan 8.280 nan 0.000 0.510 24 E N 7.393 127.218 120.200 -0.626 0.000 2.129 24 E HA 0.190 4.532 4.350 -0.013 0.000 0.283 24 E C -0.887 175.346 176.600 -0.612 0.000 1.080 24 E CA -0.475 55.657 56.400 -0.446 0.000 0.867 24 E CB 0.320 29.829 29.700 -0.318 0.000 1.056 24 E HN 0.792 nan 8.360 nan 0.000 0.404 25 L N 4.138 125.233 121.223 -0.214 0.000 2.525 25 L HA -0.025 4.307 4.340 -0.013 0.000 0.278 25 L C 0.931 177.743 176.870 -0.097 0.000 1.218 25 L CA 0.571 55.369 54.840 -0.070 0.000 0.878 25 L CB 0.189 42.307 42.059 0.098 0.000 1.127 25 L HN 0.632 nan 8.230 nan 0.000 0.492 26 E N 4.244 124.402 120.200 -0.070 0.000 2.328 26 E HA -0.014 4.329 4.350 -0.013 0.000 0.265 26 E C -0.233 176.378 176.600 0.019 0.000 1.057 26 E CA -0.313 56.060 56.400 -0.044 0.000 0.916 26 E CB 0.563 30.249 29.700 -0.024 0.000 0.993 26 E HN 0.313 nan 8.360 nan 0.000 0.446 27 K N 5.071 125.480 120.400 0.014 0.000 2.312 27 K HA 0.099 4.411 4.320 -0.013 0.000 0.287 27 K C 0.411 177.040 176.600 0.049 0.000 1.062 27 K CA -0.135 56.179 56.287 0.046 0.000 0.934 27 K CB 0.502 33.022 32.500 0.035 0.000 1.027 27 K HN 0.629 nan 8.250 nan 0.000 0.478 28 L N 4.475 125.745 121.223 0.077 0.000 2.575 28 L HA 0.199 4.532 4.340 -0.013 0.000 0.228 28 L C 0.610 177.528 176.870 0.079 0.000 1.075 28 L CA -0.165 54.722 54.840 0.077 0.000 0.867 28 L CB 0.061 42.181 42.059 0.101 0.000 1.097 28 L HN 0.655 nan 8.230 nan 0.000 0.485 29 R N -0.115 120.437 120.500 0.086 0.000 2.710 29 R HA 0.558 4.890 4.340 -0.013 0.000 0.270 29 R C -1.355 174.981 176.300 0.061 0.000 1.021 29 R CA -0.783 55.364 56.100 0.079 0.000 0.889 29 R CB 1.885 32.250 30.300 0.109 0.000 1.243 29 R HN -0.259 nan 8.270 nan 0.000 0.464 30 E N 2.038 122.265 120.200 0.045 0.000 2.166 30 E HA 0.500 4.842 4.350 -0.013 0.000 0.275 30 E C -1.228 175.387 176.600 0.025 0.000 0.941 30 E CA -0.640 55.779 56.400 0.031 0.000 0.784 30 E CB 1.276 30.990 29.700 0.023 0.000 1.115 30 E HN 0.567 nan 8.360 nan 0.000 0.399 31 I N 3.412 123.991 120.570 0.016 0.000 2.498 31 I HA 0.273 4.435 4.170 -0.013 0.000 0.290 31 I C -0.072 176.042 176.117 -0.006 0.000 1.032 31 I CA -1.004 60.298 61.300 0.003 0.000 1.073 31 I CB 2.068 40.063 38.000 -0.008 0.000 1.251 31 I HN 0.633 nan 8.210 nan 0.000 0.426 32 S N 2.711 118.405 115.700 -0.011 0.000 2.584 32 S HA 0.109 4.572 4.470 -0.013 0.000 0.270 32 S C 0.594 175.181 174.600 -0.021 0.000 1.346 32 S CA -0.471 57.720 58.200 -0.014 0.000 1.018 32 S CB 1.058 64.249 63.200 -0.015 0.000 0.899 32 S HN 0.579 nan 8.310 nan 0.000 0.542 33 D N 0.966 121.355 120.400 -0.019 0.000 2.116 33 D HA -0.167 4.465 4.640 -0.013 0.000 0.193 33 D C 1.761 178.041 176.300 -0.034 0.000 0.998 33 D CA 1.898 55.885 54.000 -0.022 0.000 0.836 33 D CB -0.503 40.289 40.800 -0.013 0.000 0.951 33 D HN 0.906 nan 8.370 nan 0.000 0.449 34 E N 0.456 120.635 120.200 -0.036 0.000 2.085 34 E HA -0.216 4.126 4.350 -0.013 0.000 0.194 34 E C 1.169 177.737 176.600 -0.054 0.000 0.994 34 E CA 1.388 57.760 56.400 -0.046 0.000 0.801 34 E CB 0.115 29.790 29.700 -0.041 0.000 0.743 34 E HN 0.097 nan 8.360 nan 0.000 0.453 35 D N -0.180 120.191 120.400 -0.047 0.000 2.178 35 D HA -0.102 4.530 4.640 -0.013 0.000 0.202 35 D C 2.018 178.275 176.300 -0.071 0.000 0.974 35 D CA 0.697 54.665 54.000 -0.053 0.000 0.841 35 D CB 0.006 40.783 40.800 -0.039 0.000 0.953 35 D HN 0.110 nan 8.370 nan 0.000 0.478 36 V N 0.510 120.384 119.914 -0.068 0.000 2.261 36 V HA -0.211 3.901 4.120 -0.013 0.000 0.246 36 V C 2.657 178.688 176.094 -0.105 0.000 1.047 36 V CA 1.040 63.288 62.300 -0.086 0.000 1.015 36 V CB -0.556 31.226 31.823 -0.067 0.000 0.642 36 V HN 0.058 nan 8.190 nan 0.000 0.446 37 V N -0.130 119.730 119.914 -0.089 0.000 2.324 37 V HA -0.355 3.758 4.120 -0.013 0.000 0.250 37 V C 2.454 178.464 176.094 -0.140 0.000 1.060 37 V CA 2.330 64.567 62.300 -0.105 0.000 1.042 37 V CB -0.805 30.965 31.823 -0.089 0.000 0.650 37 V HN 0.547 nan 8.190 nan 0.000 0.450 38 K N -0.332 119.997 120.400 -0.118 0.000 2.032 38 K HA -0.136 4.177 4.320 -0.013 0.000 0.209 38 K C 2.062 178.572 176.600 -0.150 0.000 1.048 38 K CA 1.778 57.993 56.287 -0.119 0.000 0.927 38 K CB -0.356 32.093 32.500 -0.086 0.000 0.712 38 K HN 0.378 nan 8.250 nan 0.000 0.441 39 I N 1.139 121.618 120.570 -0.152 0.000 2.208 39 I HA -0.313 3.849 4.170 -0.013 0.000 0.245 39 I C 2.190 178.149 176.117 -0.263 0.000 1.097 39 I CA 1.235 62.429 61.300 -0.177 0.000 1.363 39 I CB -0.214 37.686 38.000 -0.167 0.000 1.051 39 I HN 0.155 nan 8.210 nan 0.000 0.413 40 L N 0.202 121.229 121.223 -0.327 0.000 2.027 40 L HA -0.092 4.241 4.340 -0.013 0.000 0.206 40 L C 1.767 178.161 176.870 -0.793 0.000 1.074 40 L CA 1.322 55.824 54.840 -0.563 0.000 0.745 40 L CB -0.839 40.926 42.059 -0.489 0.000 0.898 40 L HN 0.521 nan 8.230 nan 0.000 0.433 41 G N -1.420 107.064 108.800 -0.526 0.000 2.137 41 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.237 41 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.237 41 G C 0.533 175.234 174.900 -0.332 0.000 1.002 41 G CA 0.389 45.272 45.100 -0.362 0.000 0.702 41 G HN 0.433 nan 8.290 nan 0.000 0.515 42 H N -0.121 118.891 119.070 -0.097 0.000 2.465 42 H HA 0.155 4.703 4.556 -0.013 0.000 0.289 42 H C 1.710 177.005 175.328 -0.055 0.000 1.022 42 H CA 1.491 57.499 56.048 -0.067 0.000 1.340 42 H CB 0.477 30.198 29.762 -0.069 0.000 1.437 42 H HN 0.870 nan 8.280 nan 0.000 0.539 43 R N -0.350 120.152 120.500 0.003 0.000 2.734 43 R HA 0.699 5.031 4.340 -0.013 0.000 0.271 43 R C -1.258 174.994 176.300 -0.080 0.000 1.021 43 R CA -0.880 55.197 56.100 -0.040 0.000 0.893 43 R CB 1.469 31.727 30.300 -0.069 0.000 1.244 43 R HN -0.027 nan 8.270 nan 0.000 0.464 44 A N 1.844 124.614 122.820 -0.082 0.000 2.327 44 A HA 0.521 4.833 4.320 -0.013 0.000 0.283 44 A C -2.218 175.305 177.584 -0.103 0.000 1.127 44 A CA -1.844 50.144 52.037 -0.083 0.000 0.810 44 A CB -0.035 18.925 19.000 -0.067 0.000 1.066 44 A HN 0.542 nan 8.150 nan 0.000 0.492 45 P HA 0.145 nan 4.420 nan 0.000 0.261 45 P C 1.070 178.313 177.300 -0.094 0.000 1.173 45 P CA 2.062 65.105 63.100 -0.094 0.000 0.760 45 P CB 0.383 32.039 31.700 -0.072 0.000 0.783 46 G N 1.703 110.436 108.800 -0.111 0.000 2.225 46 G HA2 -0.272 3.680 3.960 -0.013 0.000 0.254 46 G HA3 -0.272 3.680 3.960 -0.013 0.000 0.254 46 G C 0.155 174.988 174.900 -0.112 0.000 0.988 46 G CA 0.148 45.190 45.100 -0.097 0.000 0.625 46 G HN 0.676 nan 8.290 nan 0.000 0.527 47 E N 1.295 121.412 120.200 -0.139 0.000 2.259 47 E HA 0.461 4.803 4.350 -0.013 0.000 0.281 47 E C 0.283 176.757 176.600 -0.210 0.000 1.027 47 E CA -0.508 55.810 56.400 -0.137 0.000 0.838 47 E CB 0.389 30.020 29.700 -0.115 0.000 1.066 47 E HN 0.483 nan 8.360 nan 0.000 0.401 48 E N 2.706 122.817 120.200 -0.149 0.000 2.413 48 E HA -0.053 4.290 4.350 -0.013 0.000 0.263 48 E C -0.868 175.642 176.600 -0.149 0.000 1.015 48 E CA 0.295 56.609 56.400 -0.142 0.000 0.916 48 E CB 0.321 29.998 29.700 -0.038 0.000 0.947 48 E HN 0.424 nan 8.360 nan 0.000 0.440 49 Y N 2.726 123.011 120.300 -0.025 0.000 2.745 49 Y HA 0.029 4.572 4.550 -0.013 0.000 0.335 49 Y C -1.698 174.181 175.900 -0.036 0.000 1.212 49 Y CA -1.629 56.452 58.100 -0.031 0.000 1.535 49 Y CB -0.339 38.097 38.460 -0.039 0.000 1.220 49 Y HN 0.369 nan 8.280 nan 0.000 0.531 50 P HA 0.068 nan 4.420 nan 0.000 0.268 50 P C -0.901 176.414 177.300 0.025 0.000 1.208 50 P CA -0.050 63.076 63.100 0.043 0.000 0.777 50 P CB 0.779 32.494 31.700 0.025 0.000 0.875 51 S N 0.415 116.107 115.700 -0.013 0.000 2.482 51 S HA 0.287 4.750 4.470 -0.013 0.000 0.303 51 S C 1.102 175.651 174.600 -0.085 0.000 1.091 51 S CA -0.695 57.461 58.200 -0.073 0.000 1.057 51 S CB 1.511 64.668 63.200 -0.071 0.000 1.031 51 S HN 0.383 nan 8.310 nan 0.000 0.485 52 V N -0.342 119.479 119.914 -0.155 0.000 3.174 52 V HA 0.270 4.382 4.120 -0.013 0.000 0.254 52 V C 0.246 176.318 176.094 -0.037 0.000 1.120 52 V CA 0.790 63.039 62.300 -0.085 0.000 1.114 52 V CB -1.311 30.483 31.823 -0.048 0.000 0.756 52 V HN 0.983 nan 8.190 nan 0.000 0.467 53 H N -2.585 116.485 119.070 -0.001 0.000 2.990 53 H HA 0.836 5.385 4.556 -0.013 0.000 0.343 53 H C -3.361 171.966 175.328 -0.001 0.000 1.270 53 H CA -2.680 53.368 56.048 -0.001 0.000 1.118 53 H CB 0.044 29.804 29.762 -0.003 0.000 1.861 53 H HN -0.113 nan 8.280 nan 0.000 0.544 54 P HA 0.129 nan 4.420 nan 0.000 0.269 54 P C -2.530 174.890 177.300 0.200 0.000 1.217 54 P CA -0.910 62.271 63.100 0.136 0.000 0.783 54 P CB -0.321 31.436 31.700 0.096 0.000 0.898 55 P HA -0.004 nan 4.420 nan 0.000 0.265 55 P C 0.989 178.347 177.300 0.097 0.000 1.187 55 P CA 0.363 63.511 63.100 0.080 0.000 0.766 55 P CB 0.208 31.930 31.700 0.036 0.000 0.820 56 L N 1.809 123.088 121.223 0.093 0.000 2.043 56 L HA -0.231 4.101 4.340 -0.013 0.000 0.212 56 L C 2.203 179.089 176.870 0.027 0.000 1.075 56 L CA 1.612 56.482 54.840 0.051 0.000 0.752 56 L CB -0.795 41.287 42.059 0.038 0.000 0.891 56 L HN 0.474 nan 8.230 nan 0.000 0.432 57 E N 0.519 120.734 120.200 0.025 0.000 2.187 57 E HA -0.252 4.090 4.350 -0.013 0.000 0.199 57 E C 1.609 178.218 176.600 0.016 0.000 1.004 57 E CA 1.461 57.871 56.400 0.017 0.000 0.813 57 E CB -0.151 29.558 29.700 0.015 0.000 0.736 57 E HN 0.646 nan 8.360 nan 0.000 0.468 58 E N -0.614 119.600 120.200 0.023 0.000 2.463 58 E HA 0.153 4.496 4.350 -0.013 0.000 0.193 58 E C 0.445 177.055 176.600 0.016 0.000 1.041 58 E CA -0.168 56.244 56.400 0.020 0.000 0.879 58 E CB 0.398 30.113 29.700 0.025 0.000 0.997 58 E HN 0.147 nan 8.360 nan 0.000 0.478 59 M N 0.703 120.310 119.600 0.012 0.000 2.578 59 M HA 0.200 4.672 4.480 -0.013 0.000 0.321 59 M C -0.393 175.903 176.300 -0.007 0.000 1.182 59 M CA -0.664 54.635 55.300 -0.001 0.000 0.965 59 M CB 1.721 34.310 32.600 -0.017 0.000 1.694 59 M HN -0.224 nan 8.290 nan 0.000 0.461 60 D N 2.770 123.163 120.400 -0.011 0.000 2.524 60 D HA 0.133 4.766 4.640 -0.013 0.000 0.222 60 D C -0.628 175.662 176.300 -0.017 0.000 1.142 60 D CA 0.066 54.059 54.000 -0.011 0.000 0.973 60 D CB 0.397 41.192 40.800 -0.007 0.000 1.025 60 D HN 0.525 nan 8.370 nan 0.000 0.519 61 E N 2.539 122.727 120.200 -0.020 0.000 2.392 61 E HA 0.114 4.456 4.350 -0.013 0.000 0.264 61 E C -1.788 174.801 176.600 -0.018 0.000 1.024 61 E CA -1.321 55.063 56.400 -0.025 0.000 0.903 61 E CB 0.539 30.223 29.700 -0.026 0.000 0.963 61 E HN 0.367 nan 8.360 nan 0.000 0.432 62 P HA -0.086 nan 4.420 nan 0.000 0.266 62 P C -0.635 176.659 177.300 -0.010 0.000 1.193 62 P CA 0.411 63.503 63.100 -0.014 0.000 0.770 62 P CB 0.451 32.143 31.700 -0.014 0.000 0.836 63 E N 1.513 121.709 120.200 -0.007 0.000 2.406 63 E HA 0.069 4.411 4.350 -0.013 0.000 0.258 63 E C -0.362 176.236 176.600 -0.004 0.000 1.043 63 E CA 0.580 56.977 56.400 -0.005 0.000 0.929 63 E CB 0.086 29.783 29.700 -0.003 0.000 0.969 63 E HN 0.330 nan 8.360 nan 0.000 0.462 64 D N 2.538 122.936 120.400 -0.003 0.000 2.548 64 D HA 0.158 4.791 4.640 -0.013 0.000 0.214 64 D C 0.053 176.353 176.300 -0.001 0.000 1.345 64 D CA -0.320 53.679 54.000 -0.003 0.000 0.945 64 D CB 1.159 41.956 40.800 -0.005 0.000 1.499 64 D HN 0.335 nan 8.370 nan 0.000 0.579 65 A N 4.349 127.170 122.820 0.001 0.000 1.972 65 A HA -0.119 4.194 4.320 -0.013 0.000 0.219 65 A C 2.033 179.619 177.584 0.003 0.000 1.169 65 A CA 0.951 52.989 52.037 0.002 0.000 0.635 65 A CB -0.337 18.665 19.000 0.003 0.000 0.810 65 A HN 0.664 nan 8.150 nan 0.000 0.446 66 I N -0.284 120.288 120.570 0.003 0.000 2.179 66 I HA -0.213 3.949 4.170 -0.013 0.000 0.242 66 I C 2.526 178.646 176.117 0.005 0.000 1.088 66 I CA 1.498 62.801 61.300 0.005 0.000 1.357 66 I CB -1.428 36.575 38.000 0.005 0.000 1.051 66 I HN 0.361 nan 8.210 nan 0.000 0.409 67 R N 0.730 121.231 120.500 0.002 0.000 2.096 67 R HA -0.163 4.169 4.340 -0.013 0.000 0.235 67 R C 2.186 178.488 176.300 0.003 0.000 1.127 67 R CA 1.267 57.368 56.100 0.001 0.000 0.968 67 R CB -0.221 30.076 30.300 -0.004 0.000 0.861 67 R HN 0.483 nan 8.270 nan 0.000 0.440 68 E N 0.185 120.386 120.200 0.002 0.000 2.110 68 E HA -0.174 4.169 4.350 -0.013 0.000 0.193 68 E C 1.851 178.455 176.600 0.006 0.000 0.988 68 E CA 1.298 57.700 56.400 0.004 0.000 0.804 68 E CB 0.021 29.722 29.700 0.003 0.000 0.745 68 E HN 0.339 nan 8.360 nan 0.000 0.458 69 M N 0.154 119.758 119.600 0.007 0.000 2.514 69 M HA 0.039 4.511 4.480 -0.013 0.000 0.258 69 M C 0.067 176.374 176.300 0.012 0.000 1.119 69 M CA 0.334 55.639 55.300 0.009 0.000 1.111 69 M CB 0.930 33.536 32.600 0.010 0.000 1.390 69 M HN -0.172 nan 8.290 nan 0.000 0.475 70 V N 1.716 121.637 119.914 0.012 0.000 2.311 70 V HA 0.165 4.277 4.120 -0.013 0.000 0.275 70 V C -0.261 175.841 176.094 0.014 0.000 1.022 70 V CA -0.727 61.582 62.300 0.015 0.000 0.830 70 V CB 0.963 32.796 31.823 0.016 0.000 1.012 70 V HN 0.157 nan 8.190 nan 0.000 0.452 71 E N 8.374 128.584 120.200 0.016 0.000 2.290 71 E HA 0.328 4.670 4.350 -0.013 0.000 0.277 71 E C -2.377 174.232 176.600 0.015 0.000 1.035 71 E CA -1.324 55.084 56.400 0.014 0.000 0.873 71 E CB 0.898 30.607 29.700 0.015 0.000 1.029 71 E HN 0.434 nan 8.360 nan 0.000 0.419 72 P HA 0.148 nan 4.420 nan 0.000 0.275 72 P C -0.150 177.155 177.300 0.008 0.000 1.227 72 P CA -0.287 62.821 63.100 0.014 0.000 0.781 72 P CB 0.310 32.019 31.700 0.016 0.000 0.906 73 I N -1.052 119.521 120.570 0.006 0.000 2.892 73 I HA 0.004 4.167 4.170 -0.013 0.000 0.287 73 I C 0.665 176.768 176.117 -0.025 0.000 1.205 73 I CA 0.010 61.305 61.300 -0.007 0.000 1.409 73 I CB 0.223 38.217 38.000 -0.009 0.000 1.367 73 I HN 0.158 nan 8.210 nan 0.000 0.597 74 D N 4.052 124.428 120.400 -0.040 0.000 2.123 74 D HA -0.128 4.504 4.640 -0.013 0.000 0.196 74 D C 2.113 178.357 176.300 -0.094 0.000 0.992 74 D CA 1.948 55.913 54.000 -0.059 0.000 0.833 74 D CB -0.398 40.361 40.800 -0.069 0.000 0.954 74 D HN 0.917 nan 8.370 nan 0.000 0.455 75 G N 0.486 109.213 108.800 -0.123 0.000 2.443 75 G HA2 -0.111 3.842 3.960 -0.013 0.000 0.219 75 G HA3 -0.111 3.842 3.960 -0.013 0.000 0.219 75 G C 1.687 176.524 174.900 -0.104 0.000 1.131 75 G CA 0.989 45.988 45.100 -0.168 0.000 0.775 75 G HN 0.394 nan 8.290 nan 0.000 0.547 76 A N 0.969 123.762 122.820 -0.044 0.000 1.898 76 A HA 0.042 4.355 4.320 -0.013 0.000 0.216 76 A C 2.283 179.896 177.584 0.048 0.000 1.181 76 A CA 1.820 53.869 52.037 0.021 0.000 0.620 76 A CB -0.318 18.704 19.000 0.036 0.000 0.819 76 A HN 0.356 nan 8.150 nan 0.000 0.442 77 K N -0.251 120.155 120.400 0.010 0.000 2.063 77 K HA -0.106 4.206 4.320 -0.013 0.000 0.208 77 K C 2.184 178.789 176.600 0.009 0.000 1.048 77 K CA 1.277 57.574 56.287 0.017 0.000 0.928 77 K CB -0.310 32.187 32.500 -0.004 0.000 0.713 77 K HN 0.443 nan 8.250 nan 0.000 0.442 78 A N 0.239 123.034 122.820 -0.042 0.000 2.066 78 A HA 0.075 4.387 4.320 -0.013 0.000 0.218 78 A C 1.508 179.030 177.584 -0.103 0.000 1.157 78 A CA 1.228 53.223 52.037 -0.069 0.000 0.670 78 A CB -0.402 18.519 19.000 -0.130 0.000 0.804 78 A HN 0.454 nan 8.150 nan 0.000 0.453 79 G N -0.167 108.537 108.800 -0.160 0.000 2.142 79 G HA2 -0.179 3.773 3.960 -0.013 0.000 0.225 79 G HA3 -0.179 3.773 3.960 -0.013 0.000 0.225 79 G C -0.536 174.121 174.900 -0.404 0.000 1.015 79 G CA 0.115 44.919 45.100 -0.493 0.000 0.716 79 G HN 0.453 nan 8.290 nan 0.000 0.508 80 D N 0.364 120.617 120.400 -0.245 0.000 2.449 80 D HA 0.261 4.894 4.640 -0.013 0.000 0.236 80 D C 1.441 177.648 176.300 -0.155 0.000 1.149 80 D CA 0.076 53.969 54.000 -0.177 0.000 0.878 80 D CB 0.464 41.144 40.800 -0.200 0.000 1.198 80 D HN 0.487 nan 8.370 nan 0.000 0.446 81 R N 0.281 120.725 120.500 -0.094 0.000 2.758 81 R HA 0.108 4.440 4.340 -0.013 0.000 0.263 81 R C -0.349 175.906 176.300 -0.075 0.000 1.010 81 R CA -0.206 55.852 56.100 -0.071 0.000 1.114 81 R CB 0.237 30.509 30.300 -0.048 0.000 0.985 81 R HN 0.164 nan 8.270 nan 0.000 0.439 82 V N 4.446 124.326 119.914 -0.057 0.000 2.406 82 V HA 0.232 4.345 4.120 -0.013 0.000 0.272 82 V C 0.449 176.494 176.094 -0.083 0.000 1.043 82 V CA -0.122 62.146 62.300 -0.053 0.000 0.915 82 V CB 0.806 32.619 31.823 -0.017 0.000 0.988 82 V HN 0.642 nan 8.190 nan 0.000 0.466 83 R N 3.373 123.788 120.500 -0.143 0.000 3.018 83 R HA 0.633 4.965 4.340 -0.013 0.000 0.243 83 R C -1.010 175.216 176.300 -0.124 0.000 1.315 83 R CA -0.753 55.183 56.100 -0.274 0.000 1.039 83 R CB 1.872 31.673 30.300 -0.833 0.000 1.315 83 R HN 0.716 nan 8.270 nan 0.000 0.492 84 Y N -1.745 118.431 120.300 -0.206 0.000 2.605 84 Y HA 0.810 5.353 4.550 -0.013 0.000 0.343 84 Y C -0.795 175.154 175.900 0.081 0.000 1.036 84 Y CA -1.249 56.835 58.100 -0.028 0.000 1.065 84 Y CB 1.712 40.167 38.460 -0.009 0.000 1.288 84 Y HN 0.496 nan 8.280 nan 0.000 0.481 85 I N 2.183 122.747 120.570 -0.009 0.000 2.619 85 I HA 0.402 4.564 4.170 -0.013 0.000 0.292 85 I C -1.705 174.467 176.117 0.091 0.000 1.100 85 I CA -0.739 60.490 61.300 -0.118 0.000 1.043 85 I CB 2.191 40.097 38.000 -0.157 0.000 1.239 85 I HN 0.931 nan 8.210 nan 0.000 0.420 86 Q N 6.331 126.099 119.800 -0.054 0.000 2.323 86 Q HA 0.512 4.844 4.340 -0.013 0.000 0.271 86 Q C -2.171 173.660 176.000 -0.280 0.000 1.048 86 Q CA -0.532 55.279 55.803 0.013 0.000 0.792 86 Q CB 1.942 30.774 28.738 0.157 0.000 1.280 86 Q HN 0.580 nan 8.270 nan 0.000 0.441 87 F N 0.783 120.798 119.950 0.109 0.000 2.522 87 F HA 0.544 5.063 4.527 -0.013 0.000 0.324 87 F C 0.044 175.888 175.800 0.074 0.000 1.077 87 F CA -0.597 57.472 58.000 0.115 0.000 0.944 87 F CB 2.618 41.704 39.000 0.143 0.000 1.175 87 F HN 0.330 nan 8.300 nan 0.000 0.468 88 T N 1.698 116.422 114.554 0.283 0.000 2.829 88 T HA 0.397 4.739 4.350 -0.013 0.000 0.280 88 T C -1.323 173.486 174.700 0.182 0.000 0.999 88 T CA -0.809 61.397 62.100 0.177 0.000 0.983 88 T CB 1.120 70.082 68.868 0.156 0.000 0.968 88 T HN 0.342 nan 8.240 nan 0.000 0.446 89 D N 1.627 122.090 120.400 0.105 0.000 2.629 89 D HA 0.287 4.919 4.640 -0.013 0.000 0.250 89 D C -0.288 176.050 176.300 0.064 0.000 1.126 89 D CA -0.342 53.700 54.000 0.069 0.000 0.852 89 D CB 2.126 42.928 40.800 0.005 0.000 1.335 89 D HN 0.442 nan 8.370 nan 0.000 0.518 90 S N 1.542 117.277 115.700 0.059 0.000 2.576 90 S HA 0.109 4.572 4.470 -0.013 0.000 0.276 90 S C 1.367 175.935 174.600 -0.054 0.000 1.339 90 S CA -0.263 57.969 58.200 0.052 0.000 1.039 90 S CB 0.617 63.880 63.200 0.105 0.000 0.902 90 S HN 0.382 nan 8.310 nan 0.000 0.516 91 M N 3.329 122.815 119.600 -0.191 0.000 2.595 91 M HA 0.073 4.545 4.480 -0.013 0.000 0.248 91 M C -0.520 175.357 176.300 -0.706 0.000 1.119 91 M CA 0.544 55.599 55.300 -0.408 0.000 1.079 91 M CB -0.144 32.186 32.600 -0.449 0.000 1.472 91 M HN 0.666 nan 8.290 nan 0.000 0.501 92 Y N 0.368 120.553 120.300 -0.191 0.000 2.735 92 Y HA 0.186 4.728 4.550 -0.012 0.000 0.354 92 Y C -0.325 175.568 175.900 -0.012 0.000 1.288 92 Y CA -0.313 57.667 58.100 -0.199 0.000 1.836 92 Y CB -1.113 37.346 38.460 -0.002 0.000 1.920 92 Y HN 0.125 nan 8.280 nan 0.000 0.438 93 F N -1.175 118.791 119.950 0.027 0.000 2.965 93 F HA -0.289 4.229 4.527 -0.014 0.000 0.287 93 F C 1.133 176.938 175.800 0.008 0.000 0.790 93 F CA -0.022 57.988 58.000 0.018 0.000 1.279 93 F CB -1.613 37.413 39.000 0.043 0.000 1.409 93 F HN 0.391 nan 8.300 nan 0.000 0.446 94 A N 1.027 123.898 122.820 0.085 0.000 2.483 94 A HA 0.363 4.676 4.320 -0.013 0.000 0.238 94 A C -0.706 176.907 177.584 0.049 0.000 1.070 94 A CA -0.364 51.703 52.037 0.050 0.000 0.770 94 A CB 0.123 19.129 19.000 0.010 0.000 1.008 94 A HN 0.099 nan 8.150 nan 0.000 0.497 95 P HA -0.063 nan 4.420 nan 0.000 0.214 95 P C 0.703 178.022 177.300 0.031 0.000 1.162 95 P CA 1.985 65.148 63.100 0.105 0.000 0.879 95 P CB 0.036 31.832 31.700 0.160 0.000 0.786 96 A N -0.498 122.265 122.820 -0.096 0.000 2.269 96 A HA 0.570 4.882 4.320 -0.013 0.000 0.319 96 A C 0.022 177.494 177.584 -0.187 0.000 1.110 96 A CA -0.133 51.702 52.037 -0.336 0.000 0.847 96 A CB 0.700 19.508 19.000 -0.321 0.000 1.161 96 A HN 0.028 nan 8.150 nan 0.000 0.497 97 Q N -1.018 118.646 119.800 -0.226 0.000 2.534 97 Q HA 0.331 4.664 4.340 -0.013 0.000 0.290 97 Q C -2.395 173.483 176.000 -0.203 0.000 0.991 97 Q CA -1.547 54.153 55.803 -0.171 0.000 0.783 97 Q CB 1.391 30.037 28.738 -0.153 0.000 1.470 97 Q HN 0.319 nan 8.270 nan 0.000 0.406 98 P HA -0.094 nan 4.420 nan 0.000 0.214 98 P C 0.983 178.062 177.300 -0.367 0.000 1.162 98 P CA 1.616 64.520 63.100 -0.327 0.000 0.879 98 P CB 0.061 31.506 31.700 -0.425 0.000 0.786 99 Y N -1.109 119.096 120.300 -0.158 0.000 2.314 99 Y HA -0.138 4.405 4.550 -0.012 0.000 0.293 99 Y C 2.375 178.171 175.900 -0.173 0.000 1.129 99 Y CA 0.403 58.416 58.100 -0.145 0.000 1.201 99 Y CB -1.078 37.316 38.460 -0.110 0.000 0.999 99 Y HN -0.281 nan 8.280 nan 0.000 0.541 100 V N 0.458 120.323 119.914 -0.081 0.000 2.282 100 V HA -0.394 3.718 4.120 -0.013 0.000 0.249 100 V C 2.243 178.232 176.094 -0.175 0.000 1.057 100 V CA 2.137 64.341 62.300 -0.161 0.000 1.032 100 V CB -0.525 31.141 31.823 -0.262 0.000 0.645 100 V HN 0.397 nan 8.190 nan 0.000 0.447 101 R N -0.199 120.145 120.500 -0.259 0.000 2.070 101 R HA -0.141 4.192 4.340 -0.013 0.000 0.232 101 R C 2.572 178.489 176.300 -0.637 0.000 1.138 101 R CA 1.855 57.689 56.100 -0.443 0.000 0.936 101 R CB -0.698 29.228 30.300 -0.624 0.000 0.839 101 R HN 0.454 nan 8.270 nan 0.000 0.429 102 S N 0.590 116.026 115.700 -0.440 0.000 2.368 102 S HA -0.124 4.338 4.470 -0.013 0.000 0.225 102 S C 1.877 176.450 174.600 -0.046 0.000 1.030 102 S CA 1.236 59.279 58.200 -0.261 0.000 0.999 102 S CB -0.190 62.958 63.200 -0.087 0.000 0.844 102 S HN 0.302 nan 8.310 nan 0.000 0.459 103 R N 1.287 121.788 120.500 0.003 0.000 2.080 103 R HA -0.063 4.269 4.340 -0.013 0.000 0.236 103 R C 2.661 179.016 176.300 0.091 0.000 1.137 103 R CA 1.402 57.542 56.100 0.067 0.000 0.943 103 R CB -0.639 29.698 30.300 0.061 0.000 0.846 103 R HN 0.415 nan 8.270 nan 0.000 0.431 104 A N 0.737 123.612 122.820 0.092 0.000 1.883 104 A HA -0.188 4.124 4.320 -0.013 0.000 0.217 104 A C 2.025 179.757 177.584 0.246 0.000 1.186 104 A CA 1.253 53.401 52.037 0.186 0.000 0.624 104 A CB -0.972 18.241 19.000 0.355 0.000 0.822 104 A HN 0.429 nan 8.150 nan 0.000 0.444 105 Y N -1.339 119.012 120.300 0.085 0.000 2.165 105 Y HA -0.176 4.367 4.550 -0.012 0.000 0.286 105 Y C 2.011 177.947 175.900 0.061 0.000 1.155 105 Y CA 0.588 58.754 58.100 0.111 0.000 1.164 105 Y CB -0.152 38.443 38.460 0.225 0.000 0.978 105 Y HN 0.223 nan 8.280 nan 0.000 0.513 106 L N -1.566 119.801 121.223 0.239 0.000 2.554 106 L HA -0.080 4.252 4.340 -0.013 0.000 0.226 106 L C 1.836 178.774 176.870 0.113 0.000 1.137 106 L CA 0.703 55.642 54.840 0.166 0.000 0.863 106 L CB -0.393 41.754 42.059 0.146 0.000 0.985 106 L HN 0.313 nan 8.230 nan 0.000 0.451 107 C N -1.258 118.095 119.300 0.089 0.000 2.519 107 C HA 0.024 4.476 4.460 -0.013 0.000 0.281 107 C C 2.715 177.695 174.990 -0.015 0.000 1.331 107 C CA 0.130 59.192 59.018 0.073 0.000 1.725 107 C CB -0.376 27.421 27.740 0.095 0.000 2.079 107 C HN 0.460 nan 8.230 nan 0.000 0.496 108 R N -1.293 119.102 120.500 -0.176 0.000 2.140 108 R HA 0.136 4.468 4.340 -0.013 0.000 0.213 108 R C -0.239 175.832 176.300 -0.382 0.000 1.059 108 R CA 0.713 56.583 56.100 -0.384 0.000 1.000 108 R CB 0.041 29.890 30.300 -0.750 0.000 0.910 108 R HN 0.549 nan 8.270 nan 0.000 0.455 109 Y N 0.456 120.803 120.300 0.078 0.000 2.468 109 Y HA 0.416 4.958 4.550 -0.012 0.000 0.342 109 Y C 0.243 176.168 175.900 0.042 0.000 1.021 109 Y CA -1.386 56.733 58.100 0.032 0.000 1.079 109 Y CB 1.323 39.766 38.460 -0.029 0.000 1.226 109 Y HN -0.303 nan 8.280 nan 0.000 0.460 110 R N 0.461 121.079 120.500 0.196 0.000 2.500 110 R HA 0.413 4.745 4.340 -0.013 0.000 0.275 110 R C 0.525 176.885 176.300 0.100 0.000 1.051 110 R CA -0.060 56.111 56.100 0.118 0.000 1.088 110 R CB 0.771 31.120 30.300 0.082 0.000 1.063 110 R HN 1.028 nan 8.270 nan 0.000 0.511 111 G N 0.515 109.362 108.800 0.079 0.000 2.338 111 G HA2 -0.252 3.700 3.960 -0.013 0.000 0.296 111 G HA3 -0.252 3.700 3.960 -0.013 0.000 0.296 111 G C -0.223 174.717 174.900 0.067 0.000 1.040 111 G CA 0.372 45.508 45.100 0.060 0.000 1.004 111 G HN 0.767 nan 8.290 nan 0.000 0.509 112 A N -0.079 122.799 122.820 0.098 0.000 2.304 112 A HA 0.662 4.974 4.320 -0.013 0.000 0.323 112 A C -0.187 177.467 177.584 0.116 0.000 1.195 112 A CA -0.173 51.936 52.037 0.120 0.000 0.826 112 A CB 1.254 20.372 19.000 0.197 0.000 1.184 112 A HN 0.428 nan 8.150 nan 0.000 0.496 113 D N 2.277 122.741 120.400 0.106 0.000 2.454 113 D HA 0.551 5.183 4.640 -0.013 0.000 0.225 113 D C -0.182 176.192 176.300 0.124 0.000 1.081 113 D CA 0.052 54.110 54.000 0.096 0.000 0.864 113 D CB 1.062 41.902 40.800 0.068 0.000 1.040 113 D HN 0.641 nan 8.370 nan 0.000 0.517 114 A N 2.530 125.431 122.820 0.135 0.000 2.324 114 A HA 0.815 5.127 4.320 -0.013 0.000 0.330 114 A C 0.244 177.866 177.584 0.063 0.000 1.165 114 A CA -0.463 51.657 52.037 0.140 0.000 0.813 114 A CB 1.471 20.564 19.000 0.154 0.000 1.197 114 A HN 0.533 nan 8.150 nan 0.000 0.484 115 G N 0.466 109.283 108.800 0.028 0.000 2.617 115 G HA2 0.568 4.520 3.960 -0.013 0.000 0.306 115 G HA3 0.568 4.520 3.960 -0.013 0.000 0.306 115 G C -0.760 174.093 174.900 -0.079 0.000 1.360 115 G CA -0.317 44.777 45.100 -0.010 0.000 0.983 115 G HN 0.674 nan 8.290 nan 0.000 0.496 116 T N 1.513 115.993 114.554 -0.124 0.000 2.823 116 T HA 0.722 5.065 4.350 -0.013 0.000 0.279 116 T C -0.429 174.104 174.700 -0.278 0.000 0.998 116 T CA -0.167 61.753 62.100 -0.299 0.000 0.994 116 T CB 1.366 69.873 68.868 -0.602 0.000 0.960 116 T HN 0.333 nan 8.240 nan 0.000 0.448 117 L N 0.937 121.974 121.223 -0.309 0.000 2.502 117 L HA 0.469 4.801 4.340 -0.013 0.000 0.253 117 L C 1.499 178.185 176.870 -0.307 0.000 1.070 117 L CA -0.817 53.883 54.840 -0.232 0.000 0.871 117 L CB 1.165 43.141 42.059 -0.139 0.000 1.487 117 L HN 0.652 nan 8.230 nan 0.000 0.408 118 S N -1.102 114.430 115.700 -0.280 0.000 2.406 118 S HA -0.016 4.446 4.470 -0.013 0.000 0.228 118 S C 1.227 175.318 174.600 -0.847 0.000 1.020 118 S CA 0.866 58.795 58.200 -0.452 0.000 0.965 118 S CB -0.424 62.603 63.200 -0.290 0.000 0.798 118 S HN 0.857 nan 8.310 nan 0.000 0.488 119 G N 1.385 109.879 108.800 -0.509 0.000 3.192 119 G HA2 0.460 4.412 3.960 -0.013 0.000 0.239 119 G HA3 0.460 4.412 3.960 -0.013 0.000 0.239 119 G C 0.146 174.979 174.900 -0.113 0.000 1.084 119 G CA -0.794 44.088 45.100 -0.363 0.000 0.784 119 G HN 0.629 nan 8.290 nan 0.000 0.540 120 R N -0.777 119.646 120.500 -0.129 0.000 2.629 120 R HA 0.656 4.989 4.340 -0.013 0.000 0.266 120 R C -2.010 174.244 176.300 -0.076 0.000 1.051 120 R CA -0.955 55.117 56.100 -0.047 0.000 0.895 120 R CB 1.170 31.458 30.300 -0.020 0.000 1.246 120 R HN -0.021 nan 8.270 nan 0.000 0.459 121 Q N 2.765 122.560 119.800 -0.007 0.000 2.315 121 Q HA 0.513 4.846 4.340 -0.013 0.000 0.273 121 Q C -1.712 174.339 176.000 0.085 0.000 1.053 121 Q CA -0.706 55.078 55.803 -0.031 0.000 0.817 121 Q CB 2.627 31.299 28.738 -0.111 0.000 1.326 121 Q HN 0.828 nan 8.270 nan 0.000 0.423 122 I N 4.196 124.812 120.570 0.076 0.000 2.828 122 I HA 0.589 4.751 4.170 -0.013 0.000 0.302 122 I C -1.280 174.969 176.117 0.221 0.000 1.101 122 I CA -1.161 60.235 61.300 0.160 0.000 1.031 122 I CB 2.129 40.179 38.000 0.084 0.000 1.231 122 I HN 0.776 nan 8.210 nan 0.000 0.427 123 I N 5.690 126.427 120.570 0.279 0.000 2.582 123 I HA 0.446 4.608 4.170 -0.013 0.000 0.292 123 I C -1.341 174.871 176.117 0.158 0.000 1.066 123 I CA -0.281 61.164 61.300 0.242 0.000 1.053 123 I CB 1.786 39.951 38.000 0.275 0.000 1.241 123 I HN 0.612 nan 8.210 nan 0.000 0.421 124 E N 5.078 125.348 120.200 0.116 0.000 2.210 124 E HA 0.529 4.871 4.350 -0.013 0.000 0.266 124 E C -1.100 175.522 176.600 0.036 0.000 0.883 124 E CA -0.608 55.839 56.400 0.079 0.000 0.761 124 E CB 2.553 32.297 29.700 0.073 0.000 1.156 124 E HN 0.580 nan 8.360 nan 0.000 0.412 125 T N 0.673 115.224 114.554 -0.005 0.000 2.711 125 T HA 0.232 4.574 4.350 -0.013 0.000 0.302 125 T C -1.222 173.448 174.700 -0.050 0.000 1.373 125 T CA -0.890 61.197 62.100 -0.022 0.000 1.000 125 T CB 0.978 69.826 68.868 -0.033 0.000 1.483 125 T HN 0.260 nan 8.240 nan 0.000 0.499 126 R N 2.184 122.650 120.500 -0.056 0.000 2.585 126 R HA 0.076 4.409 4.340 -0.013 0.000 0.275 126 R C 1.398 177.631 176.300 -0.111 0.000 1.018 126 R CA 0.242 56.292 56.100 -0.084 0.000 1.072 126 R CB 0.115 30.363 30.300 -0.087 0.000 0.953 126 R HN 0.867 nan 8.270 nan 0.000 0.419 127 E N 3.586 123.717 120.200 -0.115 0.000 2.070 127 E HA -0.271 4.071 4.350 -0.013 0.000 0.197 127 E C 1.763 178.320 176.600 -0.072 0.000 1.004 127 E CA 1.816 58.177 56.400 -0.065 0.000 0.805 127 E CB 0.146 29.866 29.700 0.034 0.000 0.744 127 E HN 0.550 nan 8.360 nan 0.000 0.451 128 R N 0.211 120.544 120.500 -0.279 0.000 2.148 128 R HA -0.105 4.227 4.340 -0.013 0.000 0.227 128 R C 1.377 177.598 176.300 -0.132 0.000 1.103 128 R CA 1.614 57.555 56.100 -0.265 0.000 0.983 128 R CB -0.220 29.715 30.300 -0.608 0.000 0.874 128 R HN 0.184 nan 8.270 nan 0.000 0.451 129 D N 1.353 121.669 120.400 -0.139 0.000 2.149 129 D HA -0.108 4.524 4.640 -0.013 0.000 0.201 129 D C 2.001 178.221 176.300 -0.132 0.000 0.972 129 D CA 0.818 54.749 54.000 -0.115 0.000 0.835 129 D CB -0.025 40.715 40.800 -0.099 0.000 0.966 129 D HN 0.183 nan 8.370 nan 0.000 0.476 130 L N 1.743 122.894 121.223 -0.120 0.000 2.079 130 L HA -0.167 4.165 4.340 -0.013 0.000 0.210 130 L C 1.950 178.749 176.870 -0.118 0.000 1.081 130 L CA 1.730 56.489 54.840 -0.134 0.000 0.752 130 L CB -0.348 41.653 42.059 -0.096 0.000 0.896 130 L HN -0.098 nan 8.230 nan 0.000 0.433 131 E N -0.398 119.767 120.200 -0.058 0.000 2.085 131 E HA -0.240 4.103 4.350 -0.013 0.000 0.194 131 E C 2.080 178.638 176.600 -0.070 0.000 0.994 131 E CA 1.581 57.958 56.400 -0.038 0.000 0.801 131 E CB -0.100 29.620 29.700 0.033 0.000 0.743 131 E HN 0.560 nan 8.360 nan 0.000 0.453 132 K N 0.384 120.734 120.400 -0.082 0.000 2.057 132 K HA -0.085 4.228 4.320 -0.013 0.000 0.206 132 K C 2.217 178.728 176.600 -0.148 0.000 1.050 132 K CA 0.895 57.130 56.287 -0.086 0.000 0.935 132 K CB -0.127 32.332 32.500 -0.068 0.000 0.715 132 K HN 0.127 nan 8.250 nan 0.000 0.439 133 I N 1.391 121.803 120.570 -0.263 0.000 2.127 133 I HA -0.305 3.857 4.170 -0.013 0.000 0.241 133 I C 2.315 178.230 176.117 -0.337 0.000 1.075 133 I CA 1.255 62.267 61.300 -0.480 0.000 1.334 133 I CB -0.280 37.259 38.000 -0.767 0.000 1.040 133 I HN 0.058 nan 8.210 nan 0.000 0.405 134 S N 0.361 115.922 115.700 -0.231 0.000 2.370 134 S HA -0.270 4.192 4.470 -0.013 0.000 0.226 134 S C 1.921 176.466 174.600 -0.091 0.000 1.033 134 S CA 1.669 59.787 58.200 -0.137 0.000 1.011 134 S CB -0.298 62.836 63.200 -0.110 0.000 0.852 134 S HN 0.274 nan 8.310 nan 0.000 0.457 135 K N 1.770 122.121 120.400 -0.081 0.000 2.020 135 K HA -0.182 4.130 4.320 -0.013 0.000 0.212 135 K C 2.079 178.670 176.600 -0.016 0.000 1.050 135 K CA 2.038 58.299 56.287 -0.044 0.000 0.929 135 K CB -0.442 32.039 32.500 -0.031 0.000 0.714 135 K HN 0.467 nan 8.250 nan 0.000 0.443 136 E N -0.009 120.182 120.200 -0.015 0.000 2.085 136 E HA -0.190 4.152 4.350 -0.013 0.000 0.194 136 E C 1.978 178.630 176.600 0.087 0.000 0.994 136 E CA 1.434 57.872 56.400 0.063 0.000 0.801 136 E CB -0.150 29.614 29.700 0.106 0.000 0.743 136 E HN 0.368 nan 8.360 nan 0.000 0.453 137 L N 0.387 121.573 121.223 -0.062 0.000 2.131 137 L HA -0.190 4.142 4.340 -0.013 0.000 0.210 137 L C 2.472 179.307 176.870 -0.057 0.000 1.092 137 L CA 0.816 55.563 54.840 -0.156 0.000 0.759 137 L CB -0.279 41.598 42.059 -0.305 0.000 0.903 137 L HN 0.277 nan 8.230 nan 0.000 0.435 138 L N -1.083 120.115 121.223 -0.041 0.000 2.202 138 L HA -0.069 4.263 4.340 -0.013 0.000 0.205 138 L C 2.382 179.272 176.870 0.034 0.000 1.083 138 L CA 0.784 55.545 54.840 -0.130 0.000 0.790 138 L CB -0.234 41.724 42.059 -0.169 0.000 0.942 138 L HN 0.192 nan 8.230 nan 0.000 0.452 139 E N -0.418 119.824 120.200 0.071 0.000 2.216 139 E HA -0.062 4.280 4.350 -0.013 0.000 0.192 139 E C 1.008 177.702 176.600 0.156 0.000 0.988 139 E CA 0.987 57.452 56.400 0.108 0.000 0.834 139 E CB 0.095 29.839 29.700 0.072 0.000 0.772 139 E HN 0.523 nan 8.360 nan 0.000 0.479 140 T N -0.773 113.903 114.554 0.203 0.000 2.867 140 T HA 0.069 4.411 4.350 -0.013 0.000 0.286 140 T C 1.063 175.921 174.700 0.264 0.000 1.022 140 T CA -0.607 61.625 62.100 0.220 0.000 0.933 140 T CB 0.973 70.001 68.868 0.266 0.000 1.280 140 T HN 0.102 nan 8.240 nan 0.000 0.566 141 E N -0.383 119.942 120.200 0.208 0.000 2.526 141 E HA -0.002 4.341 4.350 -0.013 0.000 0.198 141 E C 1.110 177.910 176.600 0.334 0.000 1.091 141 E CA 0.195 56.715 56.400 0.201 0.000 0.880 141 E CB -0.699 29.050 29.700 0.082 0.000 0.873 141 E HN 0.666 nan 8.360 nan 0.000 0.527 142 F N 0.738 120.911 119.950 0.371 0.000 2.202 142 F HA -0.055 4.465 4.527 -0.013 0.000 0.301 142 F C 0.883 176.744 175.800 0.101 0.000 1.082 142 F CA 0.726 58.841 58.000 0.193 0.000 1.313 142 F CB 0.121 39.166 39.000 0.076 0.000 1.024 142 F HN 0.077 nan 8.300 nan 0.000 0.495 143 F N 0.399 120.445 119.950 0.160 0.000 2.467 143 F HA 0.323 4.842 4.527 -0.013 0.000 0.336 143 F C -0.600 175.267 175.800 0.111 0.000 1.123 143 F CA -1.446 56.605 58.000 0.085 0.000 0.964 143 F CB 0.896 39.942 39.000 0.077 0.000 1.136 143 F HN -0.302 nan 8.300 nan 0.000 0.447 144 D N 7.299 127.445 120.400 -0.422 0.000 2.278 144 D HA 0.430 5.063 4.640 -0.013 0.000 0.245 144 D C -2.017 173.783 176.300 -0.834 0.000 1.052 144 D CA -2.332 51.421 54.000 -0.410 0.000 0.834 144 D CB 2.411 43.107 40.800 -0.173 0.000 1.194 144 D HN 0.222 nan 8.370 nan 0.000 0.481 145 P HA 0.043 nan 4.420 nan 0.000 0.236 145 P C 0.432 177.655 177.300 -0.129 0.000 1.177 145 P CA 0.346 63.260 63.100 -0.310 0.000 0.773 145 P CB 0.480 32.234 31.700 0.089 0.000 0.878 146 A N 0.413 123.164 122.820 -0.115 0.000 1.924 146 A HA 0.083 4.395 4.320 -0.013 0.000 0.211 146 A C 2.154 179.705 177.584 -0.056 0.000 1.198 146 A CA 0.562 52.564 52.037 -0.057 0.000 0.657 146 A CB -0.252 18.713 19.000 -0.058 0.000 0.852 146 A HN -0.069 nan 8.150 nan 0.000 0.454 147 R N -0.297 120.152 120.500 -0.085 0.000 2.334 147 R HA 0.270 4.603 4.340 -0.013 0.000 0.216 147 R C 0.016 176.297 176.300 -0.032 0.000 0.905 147 R CA 0.299 56.386 56.100 -0.021 0.000 1.064 147 R CB -0.175 30.136 30.300 0.018 0.000 1.046 147 R HN 0.369 nan 8.270 nan 0.000 0.508 148 S N -0.705 114.917 115.700 -0.130 0.000 2.570 148 S HA 0.782 5.245 4.470 -0.013 0.000 0.286 148 S C -0.753 173.910 174.600 0.105 0.000 1.099 148 S CA -0.535 57.641 58.200 -0.039 0.000 0.913 148 S CB 2.033 65.148 63.200 -0.141 0.000 1.085 148 S HN 0.305 nan 8.310 nan 0.000 0.480 149 G N 1.126 110.146 108.800 0.367 0.000 2.667 149 G HA2 0.563 4.516 3.960 -0.013 0.000 0.298 149 G HA3 0.563 4.516 3.960 -0.013 0.000 0.298 149 G C -1.500 173.633 174.900 0.388 0.000 1.377 149 G CA -0.517 44.823 45.100 0.400 0.000 0.964 149 G HN 0.775 nan 8.290 nan 0.000 0.493 150 V N 1.398 121.433 119.914 0.202 0.000 2.368 150 V HA 0.577 4.690 4.120 -0.013 0.000 0.266 150 V C 0.126 176.145 176.094 -0.124 0.000 1.045 150 V CA -0.545 61.614 62.300 -0.234 0.000 0.899 150 V CB 0.289 31.893 31.823 -0.365 0.000 1.006 150 V HN 0.702 nan 8.190 nan 0.000 0.470 151 R N 3.216 123.650 120.500 -0.110 0.000 2.569 151 R HA 0.383 4.715 4.340 -0.013 0.000 0.293 151 R C 0.990 177.315 176.300 0.041 0.000 1.186 151 R CA -0.373 55.725 56.100 -0.002 0.000 0.956 151 R CB 1.763 32.090 30.300 0.046 0.000 1.196 151 R HN 0.790 nan 8.270 nan 0.000 0.444 152 G N 2.362 111.219 108.800 0.096 0.000 2.623 152 G HA2 -0.119 3.833 3.960 -0.013 0.000 0.214 152 G HA3 -0.119 3.833 3.960 -0.013 0.000 0.214 152 G C 0.284 175.204 174.900 0.034 0.000 1.138 152 G CA 0.620 45.829 45.100 0.182 0.000 0.794 152 G HN 0.480 nan 8.290 nan 0.000 0.535 153 K N -1.911 118.510 120.400 0.036 0.000 2.607 153 K HA 0.422 4.734 4.320 -0.013 0.000 0.287 153 K C -0.640 175.986 176.600 0.043 0.000 0.996 153 K CA -0.293 56.007 56.287 0.020 0.000 0.876 153 K CB 0.599 33.107 32.500 0.013 0.000 1.496 153 K HN 0.047 nan 8.250 nan 0.000 0.415 154 S N -0.175 115.557 115.700 0.054 0.000 3.527 154 S HA -0.135 4.327 4.470 -0.013 0.000 0.409 154 S C 0.596 175.277 174.600 0.136 0.000 0.900 154 S CA 0.669 58.923 58.200 0.090 0.000 1.320 154 S CB -1.980 61.264 63.200 0.072 0.000 0.915 154 S HN 0.979 nan 8.310 nan 0.000 0.575 155 V N -1.810 118.195 119.914 0.153 0.000 3.608 155 V HA 0.240 4.352 4.120 -0.013 0.000 0.269 155 V C 0.887 177.134 176.094 0.255 0.000 1.245 155 V CA 0.651 63.051 62.300 0.166 0.000 1.138 155 V CB -0.513 31.379 31.823 0.114 0.000 0.841 155 V HN 0.727 nan 8.190 nan 0.000 0.451 156 H N 1.657 120.845 119.070 0.198 0.000 3.193 156 H HA 0.358 4.907 4.556 -0.012 0.000 0.306 156 H C 1.255 176.786 175.328 0.338 0.000 0.960 156 H CA 1.917 58.103 56.048 0.230 0.000 1.375 156 H CB 0.390 30.286 29.762 0.223 0.000 1.321 156 H HN 0.564 nan 8.280 nan 0.000 0.578 157 G N 3.354 112.111 108.800 -0.072 0.000 3.254 157 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.219 157 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.219 157 G C 1.263 176.147 174.900 -0.027 0.000 0.964 157 G CA 0.255 45.366 45.100 0.017 0.000 0.823 157 G HN 0.852 nan 8.290 nan 0.000 0.579 158 H N 1.682 120.717 119.070 -0.057 0.000 2.387 158 H HA 0.004 4.552 4.556 -0.013 0.000 0.299 158 H C 2.056 177.330 175.328 -0.090 0.000 1.090 158 H CA 2.012 58.028 56.048 -0.053 0.000 1.332 158 H CB -0.389 29.337 29.762 -0.062 0.000 1.386 158 H HN 0.521 nan 8.280 nan 0.000 0.516 159 S N 0.251 115.439 115.700 -0.852 0.000 2.556 159 S HA 0.232 4.694 4.470 -0.013 0.000 0.216 159 S C 0.587 175.026 174.600 -0.268 0.000 0.970 159 S CA -0.586 57.249 58.200 -0.608 0.000 0.912 159 S CB 0.017 62.775 63.200 -0.738 0.000 0.790 159 S HN 0.028 nan 8.310 nan 0.000 0.504 160 L N 2.323 123.424 121.223 -0.204 0.000 2.421 160 L HA 0.441 4.773 4.340 -0.013 0.000 0.263 160 L C 0.798 177.706 176.870 0.063 0.000 1.122 160 L CA -0.390 54.383 54.840 -0.112 0.000 0.804 160 L CB 0.457 42.386 42.059 -0.216 0.000 1.150 160 L HN 0.085 nan 8.230 nan 0.000 0.457 161 R N 1.077 121.572 120.500 -0.008 0.000 2.811 161 R HA 0.250 4.582 4.340 -0.013 0.000 0.265 161 R C -0.608 175.641 176.300 -0.084 0.000 1.026 161 R CA -0.326 55.714 56.100 -0.101 0.000 1.142 161 R CB 0.094 30.332 30.300 -0.104 0.000 1.027 161 R HN 0.411 nan 8.270 nan 0.000 0.465 162 L N 1.536 122.648 121.223 -0.185 0.000 2.439 162 L HA 0.121 4.454 4.340 -0.013 0.000 0.261 162 L C 0.613 177.453 176.870 -0.049 0.000 1.153 162 L CA -0.638 54.148 54.840 -0.089 0.000 0.808 162 L CB 0.516 42.491 42.059 -0.140 0.000 1.126 162 L HN 0.732 nan 8.230 nan 0.000 0.460 163 D N -0.589 119.803 120.400 -0.014 0.000 2.414 163 D HA -0.051 4.582 4.640 -0.013 0.000 0.259 163 D C 0.686 176.959 176.300 -0.045 0.000 1.269 163 D CA -0.346 53.649 54.000 -0.007 0.000 1.028 163 D CB 0.404 41.216 40.800 0.021 0.000 1.093 163 D HN 0.601 nan 8.370 nan 0.000 0.545 164 E N -1.262 118.918 120.200 -0.032 0.000 2.268 164 E HA -0.163 4.180 4.350 -0.013 0.000 0.195 164 E C 0.436 176.987 176.600 -0.080 0.000 0.995 164 E CA 0.727 57.102 56.400 -0.042 0.000 0.836 164 E CB 0.074 29.765 29.700 -0.014 0.000 0.763 164 E HN 0.351 nan 8.360 nan 0.000 0.491 165 D N -0.898 119.428 120.400 -0.122 0.000 2.340 165 D HA 0.041 4.674 4.640 -0.013 0.000 0.220 165 D C 1.044 177.134 176.300 -0.350 0.000 1.039 165 D CA 0.873 54.696 54.000 -0.295 0.000 0.866 165 D CB 0.676 41.234 40.800 -0.403 0.000 0.913 165 D HN 0.363 nan 8.370 nan 0.000 0.523 166 G N 0.802 109.483 108.800 -0.198 0.000 2.143 166 G HA2 -0.259 3.693 3.960 -0.013 0.000 0.249 166 G HA3 -0.259 3.693 3.960 -0.013 0.000 0.249 166 G C 0.366 175.190 174.900 -0.127 0.000 0.981 166 G CA -0.060 44.947 45.100 -0.155 0.000 0.665 166 G HN 0.117 nan 8.290 nan 0.000 0.528 167 M N 0.226 119.752 119.600 -0.122 0.000 2.274 167 M HA 0.503 4.976 4.480 -0.013 0.000 0.344 167 M C 0.860 177.164 176.300 0.007 0.000 1.161 167 M CA -0.677 54.590 55.300 -0.055 0.000 1.126 167 M CB 1.272 33.852 32.600 -0.033 0.000 1.522 167 M HN 0.364 nan 8.290 nan 0.000 0.461 168 M N 2.074 121.697 119.600 0.039 0.000 2.243 168 M HA 0.192 4.665 4.480 -0.013 0.000 0.341 168 M C -0.531 175.845 176.300 0.126 0.000 1.130 168 M CA -0.251 55.107 55.300 0.096 0.000 1.162 168 M CB 0.540 33.203 32.600 0.104 0.000 1.497 168 M HN 0.501 nan 8.290 nan 0.000 0.456 169 F N 4.183 124.145 119.950 0.019 0.000 2.635 169 F HA 0.019 4.538 4.527 -0.013 0.000 0.379 169 F C -0.354 175.479 175.800 0.055 0.000 1.094 169 F CA 0.882 58.902 58.000 0.034 0.000 1.300 169 F CB 0.254 39.272 39.000 0.030 0.000 1.035 169 F HN 0.580 nan 8.300 nan 0.000 0.581 170 D N 6.758 126.749 120.400 -0.682 0.000 2.686 170 D HA 0.104 4.736 4.640 -0.013 0.000 0.249 170 D C 0.659 176.447 176.300 -0.854 0.000 1.260 170 D CA -0.502 53.177 54.000 -0.534 0.000 0.910 170 D CB 1.440 42.129 40.800 -0.185 0.000 1.323 170 D HN 0.787 nan 8.370 nan 0.000 0.561 171 M N 3.046 122.243 119.600 -0.671 0.000 2.089 171 M HA -0.167 4.305 4.480 -0.013 0.000 0.257 171 M C 0.783 176.968 176.300 -0.192 0.000 1.071 171 M CA 1.778 56.888 55.300 -0.316 0.000 1.096 171 M CB 0.185 32.818 32.600 0.055 0.000 1.330 171 M HN 0.511 nan 8.290 nan 0.000 0.403 172 L N -0.934 120.208 121.223 -0.134 0.000 2.640 172 L HA 0.202 4.534 4.340 -0.013 0.000 0.230 172 L C 0.157 176.979 176.870 -0.080 0.000 1.123 172 L CA -0.290 54.503 54.840 -0.077 0.000 0.900 172 L CB -0.189 41.849 42.059 -0.036 0.000 1.146 172 L HN 0.253 nan 8.230 nan 0.000 0.484 173 R N 1.092 121.519 120.500 -0.122 0.000 3.092 173 R HA -0.219 4.113 4.340 -0.013 0.000 0.245 173 R C 1.009 177.288 176.300 -0.035 0.000 0.881 173 R CA 0.195 56.245 56.100 -0.083 0.000 0.614 173 R CB -1.229 29.028 30.300 -0.072 0.000 1.128 173 R HN 0.426 nan 8.270 nan 0.000 0.483 174 R N 0.546 121.033 120.500 -0.021 0.000 2.153 174 R HA -0.013 4.319 4.340 -0.013 0.000 0.218 174 R C 0.365 176.682 176.300 0.028 0.000 1.072 174 R CA 1.067 57.167 56.100 0.001 0.000 0.990 174 R CB 0.254 30.557 30.300 0.005 0.000 0.889 174 R HN 0.395 nan 8.270 nan 0.000 0.452 175 Q N 0.637 120.465 119.800 0.046 0.000 2.341 175 Q HA 0.329 4.662 4.340 -0.013 0.000 0.268 175 Q C -1.237 174.809 176.000 0.075 0.000 1.013 175 Q CA -0.491 55.361 55.803 0.083 0.000 0.798 175 Q CB 2.296 31.114 28.738 0.133 0.000 1.253 175 Q HN -0.004 nan 8.270 nan 0.000 0.457 176 I N 2.898 123.513 120.570 0.075 0.000 2.339 176 I HA 0.180 4.342 4.170 -0.013 0.000 0.290 176 I C -0.553 175.630 176.117 0.110 0.000 0.994 176 I CA -0.900 60.445 61.300 0.075 0.000 1.191 176 I CB 0.561 38.582 38.000 0.036 0.000 1.343 176 I HN 0.623 nan 8.210 nan 0.000 0.458 177 Y N 7.305 127.614 120.300 0.015 0.000 2.359 177 Y HA 0.225 4.767 4.550 -0.012 0.000 0.334 177 Y C 0.472 176.380 175.900 0.012 0.000 1.058 177 Y CA -0.066 58.044 58.100 0.016 0.000 1.244 177 Y CB 0.519 38.987 38.460 0.013 0.000 1.187 177 Y HN 0.557 nan 8.280 nan 0.000 0.510 178 N N 5.783 124.142 118.700 -0.569 0.000 2.420 178 N HA 0.092 4.824 4.740 -0.013 0.000 0.249 178 N C 0.243 175.360 175.510 -0.655 0.000 1.033 178 N CA -0.076 52.718 53.050 -0.427 0.000 0.944 178 N CB 0.992 39.327 38.487 -0.252 0.000 1.113 178 N HN 0.814 nan 8.380 nan 0.000 0.502 179 K N 1.865 122.083 120.400 -0.303 0.000 2.152 179 K HA -0.108 4.204 4.320 -0.013 0.000 0.206 179 K C 0.410 176.952 176.600 -0.097 0.000 1.048 179 K CA 1.209 57.441 56.287 -0.093 0.000 0.933 179 K CB 0.306 32.847 32.500 0.069 0.000 0.721 179 K HN 0.508 nan 8.250 nan 0.000 0.447 180 D N -0.305 120.029 120.400 -0.110 0.000 2.277 180 D HA -0.078 4.554 4.640 -0.013 0.000 0.208 180 D C 1.832 178.080 176.300 -0.086 0.000 0.962 180 D CA 1.514 55.472 54.000 -0.070 0.000 0.865 180 D CB 0.222 40.990 40.800 -0.053 0.000 0.939 180 D HN 0.402 nan 8.370 nan 0.000 0.510 181 T N -4.731 109.731 114.554 -0.152 0.000 2.955 181 T HA 0.346 4.689 4.350 -0.013 0.000 0.251 181 T C 1.652 176.276 174.700 -0.126 0.000 1.002 181 T CA 0.726 62.756 62.100 -0.117 0.000 0.970 181 T CB 0.955 69.758 68.868 -0.108 0.000 1.091 181 T HN 0.106 nan 8.240 nan 0.000 0.495 182 G N 2.034 110.681 108.800 -0.255 0.000 2.143 182 G HA2 -0.225 3.728 3.960 -0.013 0.000 0.249 182 G HA3 -0.225 3.728 3.960 -0.013 0.000 0.249 182 G C 0.007 174.860 174.900 -0.078 0.000 0.981 182 G CA 0.073 45.090 45.100 -0.139 0.000 0.665 182 G HN 0.773 nan 8.290 nan 0.000 0.528 183 R N -0.913 119.476 120.500 -0.185 0.000 2.778 183 R HA 0.703 5.036 4.340 -0.013 0.000 0.277 183 R C -0.488 175.776 176.300 -0.061 0.000 0.977 183 R CA -0.912 55.159 56.100 -0.049 0.000 0.950 183 R CB 2.349 32.634 30.300 -0.026 0.000 1.165 183 R HN 0.067 nan 8.270 nan 0.000 0.474 184 V N 1.713 121.668 119.914 0.068 0.000 2.483 184 V HA 0.289 4.401 4.120 -0.013 0.000 0.295 184 V C -0.120 176.021 176.094 0.079 0.000 1.035 184 V CA -0.580 61.785 62.300 0.107 0.000 0.896 184 V CB 1.623 33.552 31.823 0.177 0.000 0.986 184 V HN 0.707 nan 8.190 nan 0.000 0.447 185 E N 2.930 123.166 120.200 0.060 0.000 2.238 185 E HA 0.464 4.806 4.350 -0.013 0.000 0.267 185 E C -0.926 175.710 176.600 0.060 0.000 0.887 185 E CA -1.074 55.356 56.400 0.050 0.000 0.769 185 E CB 2.510 32.220 29.700 0.018 0.000 1.187 185 E HN 0.595 nan 8.360 nan 0.000 0.416 186 M N 3.521 123.154 119.600 0.055 0.000 2.193 186 M HA 0.031 4.504 4.480 -0.013 0.000 0.342 186 M C 0.199 176.506 176.300 0.011 0.000 1.413 186 M CA -0.003 55.321 55.300 0.039 0.000 1.191 186 M CB 0.627 33.243 32.600 0.027 0.000 1.633 186 M HN 0.460 nan 8.290 nan 0.000 0.458 187 V N 1.417 121.335 119.914 0.007 0.000 3.644 187 V HA 0.404 4.517 4.120 -0.013 0.000 0.267 187 V C 0.311 176.396 176.094 -0.015 0.000 1.277 187 V CA 0.470 62.767 62.300 -0.005 0.000 1.096 187 V CB -0.688 31.134 31.823 -0.002 0.000 0.828 187 V HN 0.740 nan 8.190 nan 0.000 0.446 188 K N 1.576 121.965 120.400 -0.018 0.000 2.480 188 K HA 0.473 4.786 4.320 -0.013 0.000 0.258 188 K C -0.652 175.922 176.600 -0.045 0.000 0.990 188 K CA -0.595 55.675 56.287 -0.029 0.000 0.857 188 K CB 1.689 34.175 32.500 -0.023 0.000 1.384 188 K HN 0.379 nan 8.250 nan 0.000 0.446 189 N N -0.058 118.606 118.700 -0.061 0.000 2.366 189 N HA -0.049 4.684 4.740 -0.013 0.000 0.277 189 N C 0.550 176.007 175.510 -0.090 0.000 1.275 189 N CA -0.143 52.849 53.050 -0.096 0.000 0.964 189 N CB 0.192 38.605 38.487 -0.123 0.000 1.167 189 N HN 0.652 nan 8.380 nan 0.000 0.568 190 Q N -1.699 118.023 119.800 -0.130 0.000 2.369 190 Q HA 0.043 4.376 4.340 -0.013 0.000 0.206 190 Q C 0.949 176.939 176.000 -0.017 0.000 0.963 190 Q CA 0.721 56.469 55.803 -0.092 0.000 0.894 190 Q CB -0.236 28.409 28.738 -0.155 0.000 0.965 190 Q HN 0.568 nan 8.270 nan 0.000 0.475 191 I N 0.554 121.120 120.570 -0.006 0.000 3.578 191 I HA 0.219 4.381 4.170 -0.013 0.000 0.295 191 I C 0.958 177.080 176.117 0.009 0.000 1.280 191 I CA 1.090 62.410 61.300 0.033 0.000 1.347 191 I CB 0.323 38.359 38.000 0.060 0.000 1.051 191 I HN 0.453 nan 8.210 nan 0.000 0.460 192 G N 0.289 109.082 108.800 -0.011 0.000 2.138 192 G HA2 -0.185 3.768 3.960 -0.013 0.000 0.193 192 G HA3 -0.185 3.768 3.960 -0.013 0.000 0.193 192 G C -0.259 174.631 174.900 -0.017 0.000 0.998 192 G CA -0.090 45.002 45.100 -0.013 0.000 0.668 192 G HN 0.319 nan 8.290 nan 0.000 0.516 193 D N 1.392 121.778 120.400 -0.023 0.000 2.256 193 D HA 0.386 5.018 4.640 -0.013 0.000 0.250 193 D C 0.763 177.046 176.300 -0.029 0.000 1.093 193 D CA -0.154 53.831 54.000 -0.024 0.000 0.882 193 D CB 0.860 41.645 40.800 -0.025 0.000 1.185 193 D HN 0.445 nan 8.370 nan 0.000 0.437 194 E N 1.132 121.318 120.200 -0.023 0.000 2.502 194 E HA 0.027 4.369 4.350 -0.013 0.000 0.261 194 E C -0.035 176.548 176.600 -0.029 0.000 0.974 194 E CA 0.167 56.553 56.400 -0.023 0.000 0.936 194 E CB 0.701 30.390 29.700 -0.019 0.000 0.926 194 E HN 0.265 nan 8.360 nan 0.000 0.459 195 L N 4.182 125.387 121.223 -0.030 0.000 2.349 195 L HA 0.008 4.341 4.340 -0.013 0.000 0.275 195 L C 1.824 178.678 176.870 -0.027 0.000 1.115 195 L CA -0.561 54.259 54.840 -0.034 0.000 0.820 195 L CB 0.542 42.579 42.059 -0.036 0.000 1.135 195 L HN 0.687 nan 8.230 nan 0.000 0.445 196 D N 2.599 122.982 120.400 -0.029 0.000 2.472 196 D HA -0.254 4.378 4.640 -0.013 0.000 0.194 196 D C -0.113 176.174 176.300 -0.022 0.000 1.023 196 D CA 1.738 55.723 54.000 -0.025 0.000 0.869 196 D CB -0.044 40.739 40.800 -0.029 0.000 0.997 196 D HN 0.628 nan 8.370 nan 0.000 0.463 197 E N 1.394 121.579 120.200 -0.024 0.000 2.224 197 E HA 0.449 4.792 4.350 -0.013 0.000 0.265 197 E C -2.634 173.954 176.600 -0.020 0.000 0.878 197 E CA -2.297 54.091 56.400 -0.020 0.000 0.759 197 E CB 2.331 32.019 29.700 -0.020 0.000 1.164 197 E HN 0.073 nan 8.360 nan 0.000 0.414 198 P HA -0.007 nan 4.420 nan 0.000 0.270 198 P C -0.619 176.676 177.300 -0.009 0.000 1.223 198 P CA -0.262 62.831 63.100 -0.012 0.000 0.785 198 P CB 0.550 32.246 31.700 -0.007 0.000 0.923 199 V N 2.037 121.948 119.914 -0.005 0.000 2.370 199 V HA 0.158 4.270 4.120 -0.013 0.000 0.283 199 V C 0.284 176.389 176.094 0.019 0.000 1.023 199 V CA -0.421 61.879 62.300 -0.001 0.000 0.857 199 V CB 1.052 32.867 31.823 -0.013 0.000 0.985 199 V HN 0.548 nan 8.190 nan 0.000 0.443 200 D N 3.667 124.080 120.400 0.021 0.000 2.424 200 D HA 0.215 4.847 4.640 -0.013 0.000 0.244 200 D C 0.536 176.875 176.300 0.066 0.000 1.134 200 D CA 0.228 54.251 54.000 0.037 0.000 0.881 200 D CB 0.825 41.641 40.800 0.027 0.000 1.191 200 D HN 0.479 nan 8.370 nan 0.000 0.445 201 L N 3.067 124.352 121.223 0.103 0.000 3.016 201 L HA 0.408 4.741 4.340 -0.013 0.000 0.267 201 L C 1.084 178.056 176.870 0.171 0.000 1.182 201 L CA -0.017 54.925 54.840 0.170 0.000 0.997 201 L CB -0.292 41.934 42.059 0.278 0.000 1.354 201 L HN 0.784 nan 8.230 nan 0.000 0.569 202 G N 0.949 109.817 108.800 0.114 0.000 2.698 202 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.225 202 G HA3 -0.196 3.757 3.960 -0.013 0.000 0.225 202 G C -0.550 174.410 174.900 0.100 0.000 1.345 202 G CA -0.721 44.438 45.100 0.098 0.000 0.871 202 G HN 0.206 nan 8.290 nan 0.000 0.540 203 E N 1.372 121.626 120.200 0.090 0.000 2.283 203 E HA 0.406 4.748 4.350 -0.013 0.000 0.278 203 E C -2.085 174.575 176.600 0.099 0.000 1.027 203 E CA -1.405 55.057 56.400 0.103 0.000 0.843 203 E CB 0.831 30.579 29.700 0.080 0.000 1.062 203 E HN 0.311 nan 8.360 nan 0.000 0.401 204 P HA -0.111 nan 4.420 nan 0.000 0.263 204 P C -0.471 176.853 177.300 0.039 0.000 1.175 204 P CA 0.431 63.564 63.100 0.055 0.000 0.761 204 P CB 0.372 32.094 31.700 0.036 0.000 0.794 205 L N 2.774 124.008 121.223 0.019 0.000 2.483 205 L HA 0.060 4.392 4.340 -0.013 0.000 0.276 205 L C 1.239 178.114 176.870 0.009 0.000 1.213 205 L CA -0.122 54.729 54.840 0.018 0.000 0.843 205 L CB -0.073 41.995 42.059 0.016 0.000 1.107 205 L HN 0.500 nan 8.230 nan 0.000 0.487 206 D N 0.446 120.849 120.400 0.005 0.000 2.411 206 D HA -0.014 4.618 4.640 -0.013 0.000 0.251 206 D C 0.676 176.963 176.300 -0.022 0.000 1.201 206 D CA -0.500 53.496 54.000 -0.006 0.000 0.996 206 D CB 0.621 41.419 40.800 -0.005 0.000 1.101 206 D HN 0.598 nan 8.370 nan 0.000 0.504 207 E N -0.630 119.547 120.200 -0.038 0.000 2.072 207 E HA -0.265 4.077 4.350 -0.013 0.000 0.191 207 E C 1.473 178.014 176.600 -0.098 0.000 0.985 207 E CA 0.917 57.274 56.400 -0.072 0.000 0.801 207 E CB 0.073 29.725 29.700 -0.079 0.000 0.750 207 E HN 0.531 nan 8.360 nan 0.000 0.452 208 E N 0.085 120.242 120.200 -0.070 0.000 2.085 208 E HA -0.164 4.179 4.350 -0.013 0.000 0.194 208 E C 1.877 178.443 176.600 -0.057 0.000 0.994 208 E CA 2.285 58.645 56.400 -0.067 0.000 0.801 208 E CB -0.376 29.298 29.700 -0.044 0.000 0.743 208 E HN 0.220 nan 8.360 nan 0.000 0.453 209 T N 0.708 115.241 114.554 -0.036 0.000 2.857 209 T HA -0.023 4.320 4.350 -0.013 0.000 0.266 209 T C 1.912 176.602 174.700 -0.017 0.000 1.048 209 T CA 1.027 63.114 62.100 -0.020 0.000 1.139 209 T CB -0.234 68.631 68.868 -0.005 0.000 0.874 209 T HN 0.100 nan 8.240 nan 0.000 0.455 210 L N 0.460 121.671 121.223 -0.019 0.000 2.012 210 L HA -0.132 4.200 4.340 -0.013 0.000 0.210 210 L C 2.737 179.595 176.870 -0.022 0.000 1.073 210 L CA 1.017 55.861 54.840 0.006 0.000 0.748 210 L CB -0.593 41.481 42.059 0.025 0.000 0.891 210 L HN 0.238 nan 8.230 nan 0.000 0.431 211 M N -0.742 118.783 119.600 -0.125 0.000 2.149 211 M HA -0.193 4.280 4.480 -0.013 0.000 0.261 211 M C 2.187 178.449 176.300 -0.063 0.000 1.064 211 M CA 1.580 56.780 55.300 -0.166 0.000 1.102 211 M CB -1.049 31.413 32.600 -0.229 0.000 1.369 211 M HN 0.258 nan 8.290 nan 0.000 0.408 212 E N -0.013 120.160 120.200 -0.045 0.000 2.152 212 E HA -0.112 4.231 4.350 -0.013 0.000 0.192 212 E C 1.698 178.284 176.600 -0.022 0.000 0.983 212 E CA 0.856 57.238 56.400 -0.030 0.000 0.818 212 E CB 0.004 29.689 29.700 -0.026 0.000 0.758 212 E HN 0.553 nan 8.360 nan 0.000 0.467 213 K N 0.306 120.704 120.400 -0.004 0.000 2.367 213 K HA 0.070 4.382 4.320 -0.013 0.000 0.194 213 K C 0.945 177.575 176.600 0.049 0.000 1.027 213 K CA -0.023 56.266 56.287 0.004 0.000 1.075 213 K CB 0.613 33.127 32.500 0.023 0.000 0.845 213 K HN -0.106 nan 8.250 nan 0.000 0.529 214 T N 1.006 115.597 114.554 0.061 0.000 2.898 214 T HA 0.024 4.367 4.350 -0.013 0.000 0.301 214 T C 1.068 175.781 174.700 0.022 0.000 1.049 214 T CA 0.127 62.282 62.100 0.092 0.000 1.095 214 T CB 0.902 69.896 68.868 0.209 0.000 0.976 214 T HN 0.296 nan 8.240 nan 0.000 0.539 215 T N 2.529 117.075 114.554 -0.014 0.000 3.129 215 T HA 0.354 4.696 4.350 -0.013 0.000 0.267 215 T C 0.542 175.125 174.700 -0.194 0.000 1.018 215 T CA -0.409 61.620 62.100 -0.118 0.000 0.903 215 T CB -0.284 68.526 68.868 -0.097 0.000 1.067 215 T HN 0.549 nan 8.240 nan 0.000 0.549 216 I N 1.583 122.073 120.570 -0.135 0.000 2.428 216 I HA 0.491 4.653 4.170 -0.013 0.000 0.296 216 I C -1.028 175.032 176.117 -0.095 0.000 0.985 216 I CA -1.562 59.657 61.300 -0.134 0.000 1.260 216 I CB 1.259 39.166 38.000 -0.155 0.000 1.389 216 I HN 0.130 nan 8.210 nan 0.000 0.484 217 Y N 6.783 127.071 120.300 -0.020 0.000 2.308 217 Y HA 0.578 5.122 4.550 -0.009 0.000 0.329 217 Y C 0.077 175.980 175.900 0.006 0.000 1.111 217 Y CA -0.301 57.828 58.100 0.048 0.000 1.179 217 Y CB 1.062 39.585 38.460 0.105 0.000 1.201 217 Y HN 0.423 nan 8.280 nan 0.000 0.483 218 R N 0.768 121.394 120.500 0.211 0.000 2.680 218 R HA 0.239 4.571 4.340 -0.013 0.000 0.269 218 R C 0.056 176.452 176.300 0.160 0.000 1.026 218 R CA -0.760 55.401 56.100 0.100 0.000 0.889 218 R CB 1.913 32.184 30.300 -0.047 0.000 1.241 218 R HN 0.568 nan 8.270 nan 0.000 0.463 219 V N 1.403 121.387 119.914 0.117 0.000 2.469 219 V HA -0.210 3.903 4.120 -0.013 0.000 0.251 219 V C 1.009 177.188 176.094 0.142 0.000 1.064 219 V CA 2.705 65.073 62.300 0.115 0.000 1.066 219 V CB -0.265 31.605 31.823 0.080 0.000 0.667 219 V HN 0.862 nan 8.190 nan 0.000 0.461 220 D N -1.546 118.972 120.400 0.196 0.000 2.340 220 D HA 0.223 4.855 4.640 -0.013 0.000 0.217 220 D C 0.901 177.375 176.300 0.289 0.000 1.081 220 D CA 0.854 54.991 54.000 0.228 0.000 0.842 220 D CB 0.354 41.312 40.800 0.262 0.000 0.934 220 D HN 0.468 nan 8.370 nan 0.000 0.511 221 G N -0.164 108.835 108.800 0.331 0.000 3.364 221 G HA2 0.306 4.259 3.960 -0.013 0.000 0.191 221 G HA3 0.306 4.259 3.960 -0.013 0.000 0.191 221 G C -0.786 174.236 174.900 0.204 0.000 1.352 221 G CA -0.616 44.666 45.100 0.303 0.000 0.758 221 G HN 0.076 nan 8.290 nan 0.000 0.730 222 E N 0.613 120.951 120.200 0.229 0.000 2.156 222 E HA 0.552 4.894 4.350 -0.013 0.000 0.279 222 E C -0.312 176.488 176.600 0.332 0.000 0.965 222 E CA -0.545 55.999 56.400 0.239 0.000 0.789 222 E CB 1.860 31.703 29.700 0.237 0.000 1.098 222 E HN 0.527 nan 8.360 nan 0.000 0.397 223 A N 2.881 125.843 122.820 0.237 0.000 2.363 223 A HA 0.029 4.341 4.320 -0.013 0.000 0.270 223 A C 0.371 178.032 177.584 0.129 0.000 1.121 223 A CA -0.243 51.913 52.037 0.199 0.000 0.800 223 A CB 0.158 19.220 19.000 0.104 0.000 1.052 223 A HN 0.859 nan 8.150 nan 0.000 0.493 224 Y N 3.021 123.189 120.300 -0.220 0.000 2.151 224 Y HA -0.322 4.225 4.550 -0.005 0.000 0.284 224 Y C 2.507 178.198 175.900 -0.349 0.000 1.166 224 Y CA 2.736 60.392 58.100 -0.741 0.000 1.163 224 Y CB -0.167 37.900 38.460 -0.656 0.000 0.974 224 Y HN 0.834 nan 8.280 nan 0.000 0.511 225 R N -0.475 119.891 120.500 -0.224 0.000 2.152 225 R HA -0.142 4.190 4.340 -0.013 0.000 0.232 225 R C 1.159 177.341 176.300 -0.196 0.000 1.117 225 R CA 1.823 57.773 56.100 -0.251 0.000 0.981 225 R CB -0.670 29.562 30.300 -0.115 0.000 0.870 225 R HN 0.262 nan 8.270 nan 0.000 0.451 226 D N 0.758 121.092 120.400 -0.111 0.000 2.347 226 D HA -0.058 4.574 4.640 -0.013 0.000 0.213 226 D C -0.111 176.154 176.300 -0.059 0.000 0.985 226 D CA 0.724 54.691 54.000 -0.056 0.000 0.879 226 D CB -0.119 40.687 40.800 0.010 0.000 0.919 226 D HN 0.196 nan 8.370 nan 0.000 0.526 227 D N 1.048 121.380 120.400 -0.113 0.000 2.631 227 D HA -0.004 4.628 4.640 -0.013 0.000 0.227 227 D C 1.747 177.949 176.300 -0.163 0.000 1.146 227 D CA -0.229 53.738 54.000 -0.055 0.000 1.009 227 D CB 0.398 41.247 40.800 0.083 0.000 1.057 227 D HN -0.095 nan 8.370 nan 0.000 0.509 228 V N 0.341 120.178 119.914 -0.128 0.000 2.490 228 V HA -0.166 3.947 4.120 -0.013 0.000 0.250 228 V C 1.662 177.680 176.094 -0.126 0.000 1.061 228 V CA 1.228 63.438 62.300 -0.149 0.000 1.064 228 V CB -0.463 31.301 31.823 -0.098 0.000 0.670 228 V HN 0.243 nan 8.190 nan 0.000 0.461 229 E N 1.372 121.525 120.200 -0.079 0.000 2.106 229 E HA -0.037 4.306 4.350 -0.013 0.000 0.192 229 E C 2.402 178.950 176.600 -0.086 0.000 0.984 229 E CA 1.233 57.594 56.400 -0.066 0.000 0.806 229 E CB -0.337 29.343 29.700 -0.035 0.000 0.750 229 E HN 0.729 nan 8.360 nan 0.000 0.458 230 A N 1.125 123.899 122.820 -0.076 0.000 1.898 230 A HA -0.107 4.206 4.320 -0.013 0.000 0.216 230 A C 2.509 180.035 177.584 -0.096 0.000 1.181 230 A CA 0.918 52.918 52.037 -0.063 0.000 0.620 230 A CB -0.546 18.542 19.000 0.146 0.000 0.819 230 A HN 0.092 nan 8.150 nan 0.000 0.442 231 V N 0.314 120.059 119.914 -0.281 0.000 2.295 231 V HA -0.302 3.811 4.120 -0.013 0.000 0.246 231 V C 2.544 178.548 176.094 -0.149 0.000 1.049 231 V CA 2.363 64.451 62.300 -0.354 0.000 1.024 231 V CB -0.846 30.662 31.823 -0.524 0.000 0.648 231 V HN 0.837 nan 8.190 nan 0.000 0.447 232 E N 0.228 120.350 120.200 -0.129 0.000 2.086 232 E HA -0.266 4.076 4.350 -0.013 0.000 0.200 232 E C 2.171 178.740 176.600 -0.052 0.000 1.012 232 E CA 2.036 58.390 56.400 -0.077 0.000 0.812 232 E CB -0.128 29.531 29.700 -0.069 0.000 0.743 232 E HN 0.448 nan 8.360 nan 0.000 0.453 233 I N 0.548 121.081 120.570 -0.061 0.000 2.286 233 I HA -0.211 3.952 4.170 -0.013 0.000 0.248 233 I C 2.494 178.600 176.117 -0.017 0.000 1.115 233 I CA 1.151 62.420 61.300 -0.052 0.000 1.392 233 I CB -0.959 36.983 38.000 -0.096 0.000 1.065 233 I HN 0.382 nan 8.210 nan 0.000 0.418 234 M N 0.812 120.414 119.600 0.005 0.000 2.132 234 M HA -0.182 4.290 4.480 -0.013 0.000 0.263 234 M C 2.252 178.585 176.300 0.056 0.000 1.065 234 M CA 1.734 57.066 55.300 0.053 0.000 1.122 234 M CB -0.451 32.228 32.600 0.131 0.000 1.365 234 M HN 0.166 nan 8.290 nan 0.000 0.411 235 Q N -0.717 119.102 119.800 0.032 0.000 2.084 235 Q HA -0.234 4.099 4.340 -0.013 0.000 0.202 235 Q C 2.265 178.311 176.000 0.077 0.000 0.978 235 Q CA 1.808 57.641 55.803 0.051 0.000 0.844 235 Q CB -0.429 28.313 28.738 0.006 0.000 0.898 235 Q HN 0.572 nan 8.270 nan 0.000 0.426 236 R N 0.973 121.493 120.500 0.034 0.000 2.083 236 R HA -0.165 4.167 4.340 -0.013 0.000 0.237 236 R C 2.154 178.471 176.300 0.030 0.000 1.137 236 R CA 1.467 57.580 56.100 0.022 0.000 0.951 236 R CB -0.261 30.038 30.300 -0.001 0.000 0.851 236 R HN 0.234 nan 8.270 nan 0.000 0.434 237 I N -0.135 120.458 120.570 0.037 0.000 2.286 237 I HA -0.280 3.883 4.170 -0.013 0.000 0.248 237 I C 2.445 178.594 176.117 0.054 0.000 1.115 237 I CA 1.602 62.924 61.300 0.036 0.000 1.392 237 I CB -0.551 37.472 38.000 0.038 0.000 1.065 237 I HN 0.381 nan 8.210 nan 0.000 0.418 238 H N 1.006 120.075 119.070 -0.001 0.000 2.290 238 H HA -0.155 4.392 4.556 -0.014 0.000 0.298 238 H C 2.151 177.479 175.328 0.001 0.000 1.087 238 H CA 2.182 58.230 56.048 0.001 0.000 1.291 238 H CB -0.255 29.507 29.762 0.000 0.000 1.369 238 H HN 0.033 nan 8.280 nan 0.000 0.492 239 V N 0.649 120.535 119.914 -0.047 0.000 2.295 239 V HA -0.249 3.863 4.120 -0.013 0.000 0.246 239 V C 2.730 178.771 176.094 -0.088 0.000 1.049 239 V CA 1.906 64.151 62.300 -0.091 0.000 1.024 239 V CB -0.621 31.202 31.823 -0.001 0.000 0.648 239 V HN 0.410 nan 8.190 nan 0.000 0.447 240 L N -0.782 120.412 121.223 -0.047 0.000 2.093 240 L HA -0.120 4.213 4.340 -0.013 0.000 0.208 240 L C 2.761 179.607 176.870 -0.040 0.000 1.085 240 L CA 1.434 56.255 54.840 -0.031 0.000 0.755 240 L CB -0.603 41.447 42.059 -0.014 0.000 0.904 240 L HN 0.225 nan 8.230 nan 0.000 0.435 241 R N -0.380 120.084 120.500 -0.059 0.000 2.096 241 R HA -0.107 4.225 4.340 -0.013 0.000 0.235 241 R C 2.523 178.774 176.300 -0.082 0.000 1.127 241 R CA 1.553 57.618 56.100 -0.058 0.000 0.968 241 R CB -0.236 30.031 30.300 -0.054 0.000 0.861 241 R HN 0.278 nan 8.270 nan 0.000 0.440 242 S N 0.861 116.465 115.700 -0.159 0.000 2.355 242 S HA -0.151 4.311 4.470 -0.013 0.000 0.222 242 S C 1.862 176.443 174.600 -0.031 0.000 1.031 242 S CA 1.047 59.159 58.200 -0.148 0.000 0.993 242 S CB -0.102 62.938 63.200 -0.267 0.000 0.859 242 S HN 0.357 nan 8.310 nan 0.000 0.453 243 Q N 0.564 120.353 119.800 -0.018 0.000 2.050 243 Q HA -0.054 4.279 4.340 -0.013 0.000 0.202 243 Q C 2.534 178.579 176.000 0.076 0.000 0.980 243 Q CA 1.333 57.172 55.803 0.059 0.000 0.840 243 Q CB -0.575 28.185 28.738 0.035 0.000 0.898 243 Q HN 0.627 nan 8.270 nan 0.000 0.424 244 G N 0.289 109.104 108.800 0.026 0.000 2.442 244 G HA2 -0.236 3.716 3.960 -0.013 0.000 0.219 244 G HA3 -0.236 3.716 3.960 -0.013 0.000 0.219 244 G C 1.339 176.253 174.900 0.023 0.000 1.141 244 G CA 0.801 45.910 45.100 0.016 0.000 0.763 244 G HN 0.483 nan 8.290 nan 0.000 0.554 245 G N 0.123 108.946 108.800 0.037 0.000 2.432 245 G HA2 -0.146 3.807 3.960 -0.013 0.000 0.219 245 G HA3 -0.146 3.807 3.960 -0.013 0.000 0.219 245 G C 1.540 176.502 174.900 0.103 0.000 1.135 245 G CA 0.969 46.099 45.100 0.050 0.000 0.767 245 G HN 0.377 nan 8.290 nan 0.000 0.550 246 F N 2.536 122.469 119.950 -0.028 0.000 2.094 246 F HA 0.174 4.694 4.527 -0.012 0.000 0.291 246 F C 0.513 176.302 175.800 -0.018 0.000 1.109 246 F CA 0.876 58.863 58.000 -0.022 0.000 1.221 246 F CB -0.031 38.955 39.000 -0.024 0.000 1.014 246 F HN 0.319 nan 8.300 nan 0.000 0.473 247 N N 0.128 118.714 118.700 -0.190 0.000 2.324 247 N HA 0.231 4.964 4.740 -0.013 0.000 0.285 247 N C -1.346 174.107 175.510 -0.096 0.000 1.076 247 N CA -0.667 52.217 53.050 -0.277 0.000 0.864 247 N CB 0.834 39.039 38.487 -0.471 0.000 1.632 247 N HN 0.266 nan 8.380 nan 0.000 0.478 248 L N 0.000 121.171 121.223 -0.087 0.000 2.949 248 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 248 L CA 0.000 54.812 54.840 -0.047 0.000 0.813 248 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 248 L HN 0.000 nan 8.230 nan 0.000 0.502