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 3no5_1_B DATA FIRST_RESID 2 DATA SEQUENCE NKPCIISVAI TGSLPRKKDN PAVPITVSEQ VESTQAAFEA GATLVHLHVR DATA SEQUENCE NDDETPTSNP DRFALVLEGI RKHAPGXITQ VSTGGRSGAG NERGAXLSLR DATA SEQUENCE PDXASLATGS VNFPTRVYDN PPELVDWLAA EXKTYGIKPE VEAFDLSXIF DATA SEQUENCE QAAAXQAAGA IVGPLHIQFV XGIKNAXPVD REVLEFYVQT LKRLSPDATW DATA SEQUENCE TGAGIGRHQL TXARWSLELG GHCRTGLEDN VRLDKNTLAP SNAALVRQVA DATA SEQUENCE ELCEEYGRPV ATAAQAREIX SL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 K N 1.620 122.025 120.400 0.008 0.000 2.368 3 K HA 0.468 4.788 4.320 0.000 0.000 0.282 3 K C -2.437 174.168 176.600 0.008 0.000 1.035 3 K CA -1.126 55.164 56.287 0.004 0.000 0.973 3 K CB 1.113 33.607 32.500 -0.010 0.000 0.957 3 K HN 0.563 nan 8.250 nan 0.000 0.474 4 P HA 0.117 nan 4.420 nan 0.000 0.269 4 P C -0.430 176.914 177.300 0.074 0.000 1.215 4 P CA -0.438 62.684 63.100 0.037 0.000 0.780 4 P CB 0.465 32.184 31.700 0.032 0.000 0.898 5 C N 4.756 124.098 119.300 0.070 0.000 2.345 5 C HA 0.539 4.999 4.460 0.000 0.000 0.323 5 C C -0.061 175.015 174.990 0.143 0.000 1.276 5 C CA -0.756 58.339 59.018 0.128 0.000 1.543 5 C CB -1.146 26.606 27.740 0.021 0.000 2.211 5 C HN 0.458 nan 8.230 nan 0.000 0.493 6 I N 6.824 127.538 120.570 0.240 0.000 2.441 6 I HA 0.293 4.463 4.170 0.000 0.000 0.287 6 I C 0.055 176.196 176.117 0.039 0.000 1.049 6 I CA 0.314 61.620 61.300 0.009 0.000 1.381 6 I CB 0.778 38.629 38.000 -0.250 0.000 1.409 6 I HN 0.503 nan 8.210 nan 0.000 0.523 7 I N 5.819 126.400 120.570 0.019 0.000 2.307 7 I HA 0.197 4.367 4.170 0.000 0.000 0.289 7 I C 0.069 176.206 176.117 0.034 0.000 1.021 7 I CA -0.066 61.251 61.300 0.029 0.000 1.224 7 I CB 0.968 38.982 38.000 0.024 0.000 1.376 7 I HN 0.516 nan 8.210 nan 0.000 0.470 8 S N 5.081 120.805 115.700 0.041 0.000 2.562 8 S HA 0.397 4.867 4.470 0.000 0.000 0.275 8 S C -0.353 174.289 174.600 0.071 0.000 1.281 8 S CA -0.525 57.708 58.200 0.056 0.000 1.045 8 S CB 2.089 65.324 63.200 0.058 0.000 0.962 8 S HN 0.418 nan 8.310 nan 0.000 0.503 9 V N 3.199 123.171 119.914 0.096 0.000 2.376 9 V HA 0.676 4.796 4.120 0.000 0.000 0.287 9 V C -0.284 175.897 176.094 0.145 0.000 1.015 9 V CA -0.745 61.615 62.300 0.100 0.000 0.834 9 V CB 0.881 32.757 31.823 0.088 0.000 1.001 9 V HN 0.974 nan 8.190 nan 0.000 0.428 10 A N 7.000 129.909 122.820 0.148 0.000 2.506 10 A HA 0.429 4.749 4.320 0.000 0.000 0.320 10 A C 1.053 178.727 177.584 0.150 0.000 1.424 10 A CA -0.213 51.963 52.037 0.232 0.000 1.044 10 A CB -0.129 18.990 19.000 0.199 0.000 1.140 10 A HN 1.165 nan 8.150 nan 0.000 0.538 11 I N 0.095 120.746 120.570 0.135 0.000 2.353 11 I HA -0.057 4.113 4.170 0.000 0.000 0.248 11 I C 1.307 177.450 176.117 0.043 0.000 1.119 11 I CA 2.093 63.437 61.300 0.074 0.000 1.417 11 I CB -0.197 37.839 38.000 0.059 0.000 1.078 11 I HN 0.368 nan 8.210 nan 0.000 0.421 12 T N -0.508 114.072 114.554 0.043 0.000 3.280 12 T HA 0.507 4.857 4.350 0.000 0.000 0.256 12 T C 0.911 175.561 174.700 -0.083 0.000 0.995 12 T CA 0.526 62.621 62.100 -0.008 0.000 1.144 12 T CB 0.112 68.978 68.868 -0.002 0.000 1.140 12 T HN 0.727 nan 8.240 nan 0.000 0.423 13 G N 1.482 110.155 108.800 -0.213 0.000 2.693 13 G HA2 -0.232 3.728 3.960 0.000 0.000 0.226 13 G HA3 -0.232 3.728 3.960 0.000 0.000 0.226 13 G C 0.768 175.414 174.900 -0.424 0.000 1.354 13 G CA 0.532 45.248 45.100 -0.640 0.000 0.873 13 G HN 0.957 nan 8.290 nan 0.000 0.562 14 S N -1.314 114.211 115.700 -0.291 0.000 2.520 14 S HA 0.391 4.861 4.470 0.000 0.000 0.219 14 S C 2.132 176.720 174.600 -0.020 0.000 1.028 14 S CA 0.962 59.143 58.200 -0.032 0.000 0.921 14 S CB 0.279 63.539 63.200 0.099 0.000 0.844 14 S HN 0.671 nan 8.310 nan 0.000 0.495 15 L N 0.647 121.842 121.223 -0.047 0.000 2.269 15 L HA 0.325 4.665 4.340 0.000 0.000 0.200 15 L C -1.990 174.862 176.870 -0.029 0.000 1.069 15 L CA -0.501 54.323 54.840 -0.026 0.000 0.804 15 L CB -1.275 40.768 42.059 -0.026 0.000 0.987 15 L HN 0.114 nan 8.230 nan 0.000 0.468 16 P HA 0.047 nan 4.420 nan 0.000 0.265 16 P C -0.657 176.629 177.300 -0.024 0.000 1.193 16 P CA 0.530 63.611 63.100 -0.031 0.000 0.765 16 P CB 0.519 32.198 31.700 -0.035 0.000 0.823 17 R N 2.425 122.914 120.500 -0.018 0.000 2.919 17 R HA 0.330 4.670 4.340 0.000 0.000 0.260 17 R C 1.233 177.525 176.300 -0.014 0.000 1.067 17 R CA -0.915 55.176 56.100 -0.015 0.000 1.003 17 R CB 0.679 30.972 30.300 -0.011 0.000 1.192 17 R HN 0.269 nan 8.270 nan 0.000 0.488 18 K N 1.404 121.797 120.400 -0.012 0.000 2.147 18 K HA -0.113 4.207 4.320 0.000 0.000 0.205 18 K C 1.430 178.024 176.600 -0.010 0.000 1.049 18 K CA 1.463 57.743 56.287 -0.012 0.000 0.936 18 K CB 0.102 32.595 32.500 -0.011 0.000 0.722 18 K HN 0.401 nan 8.250 nan 0.000 0.446 19 K N 0.696 121.091 120.400 -0.010 0.000 2.148 19 K HA -0.103 4.217 4.320 0.000 0.000 0.204 19 K C 1.587 178.181 176.600 -0.010 0.000 1.050 19 K CA 1.184 57.466 56.287 -0.009 0.000 0.942 19 K CB 0.047 32.542 32.500 -0.007 0.000 0.724 19 K HN 0.150 nan 8.250 nan 0.000 0.446 20 D N 0.313 120.706 120.400 -0.012 0.000 2.123 20 D HA -0.067 4.573 4.640 0.000 0.000 0.200 20 D C 0.378 176.670 176.300 -0.013 0.000 0.976 20 D CA 1.035 55.027 54.000 -0.013 0.000 0.831 20 D CB 0.080 40.871 40.800 -0.016 0.000 0.974 20 D HN 0.055 nan 8.370 nan 0.000 0.469 21 N N -0.924 117.768 118.700 -0.013 0.000 2.600 21 N HA 0.058 4.798 4.740 0.000 0.000 0.272 21 N C -2.504 172.999 175.510 -0.011 0.000 1.095 21 N CA -1.097 51.946 53.050 -0.012 0.000 0.993 21 N CB 2.209 40.688 38.487 -0.013 0.000 1.603 21 N HN -0.288 nan 8.380 nan 0.000 0.526 22 P HA 0.005 nan 4.420 nan 0.000 0.230 22 P C 0.797 178.091 177.300 -0.010 0.000 1.158 22 P CA 0.525 63.618 63.100 -0.010 0.000 0.769 22 P CB 0.270 31.965 31.700 -0.009 0.000 0.807 23 A N -0.010 122.805 122.820 -0.009 0.000 2.119 23 A HA 0.032 4.352 4.320 0.000 0.000 0.217 23 A C 1.183 178.762 177.584 -0.008 0.000 1.153 23 A CA 0.311 52.343 52.037 -0.008 0.000 0.692 23 A CB -1.010 17.986 19.000 -0.006 0.000 0.799 23 A HN 0.062 nan 8.150 nan 0.000 0.458 24 V N 3.265 123.173 119.914 -0.010 0.000 2.458 24 V HA 0.100 4.220 4.120 0.000 0.000 0.287 24 V C -2.129 173.957 176.094 -0.014 0.000 1.009 24 V CA -0.944 61.349 62.300 -0.012 0.000 1.091 24 V CB 0.239 32.053 31.823 -0.015 0.000 0.960 24 V HN 0.337 nan 8.190 nan 0.000 0.476 25 P HA 0.269 nan 4.420 nan 0.000 0.282 25 P C 0.267 177.552 177.300 -0.025 0.000 1.262 25 P CA -0.069 63.020 63.100 -0.019 0.000 0.773 25 P CB 1.567 33.257 31.700 -0.016 0.000 0.879 26 I N 1.225 121.778 120.570 -0.028 0.000 3.366 26 I HA 0.035 4.205 4.170 0.000 0.000 0.267 26 I C 1.536 177.629 176.117 -0.041 0.000 1.149 26 I CA 0.912 62.192 61.300 -0.033 0.000 1.436 26 I CB -1.185 36.800 38.000 -0.026 0.000 1.379 26 I HN 0.294 nan 8.210 nan 0.000 0.460 27 T N -0.591 113.941 114.554 -0.037 0.000 2.766 27 T HA 0.291 4.641 4.350 0.000 0.000 0.295 27 T C 1.465 176.137 174.700 -0.046 0.000 1.024 27 T CA -0.388 61.689 62.100 -0.039 0.000 1.018 27 T CB 1.767 70.616 68.868 -0.031 0.000 1.002 27 T HN -0.073 nan 8.240 nan 0.000 0.532 28 V N 1.836 121.722 119.914 -0.046 0.000 2.287 28 V HA -0.201 3.919 4.120 0.000 0.000 0.248 28 V C 3.164 179.230 176.094 -0.046 0.000 1.053 28 V CA 2.490 64.762 62.300 -0.047 0.000 1.027 28 V CB -1.434 30.367 31.823 -0.036 0.000 0.646 28 V HN 1.117 nan 8.190 nan 0.000 0.447 29 S N -0.168 115.505 115.700 -0.045 0.000 2.382 29 S HA -0.258 4.212 4.470 0.000 0.000 0.228 29 S C 1.825 176.387 174.600 -0.062 0.000 1.027 29 S CA 1.728 59.893 58.200 -0.058 0.000 0.991 29 S CB -0.508 62.663 63.200 -0.048 0.000 0.823 29 S HN 0.710 nan 8.310 nan 0.000 0.469 30 E N 1.214 121.385 120.200 -0.047 0.000 2.072 30 E HA -0.133 4.217 4.350 0.000 0.000 0.191 30 E C 2.552 179.129 176.600 -0.038 0.000 0.985 30 E CA 1.304 57.680 56.400 -0.040 0.000 0.801 30 E CB -0.193 29.488 29.700 -0.031 0.000 0.750 30 E HN 0.668 nan 8.360 nan 0.000 0.452 31 Q N 0.148 119.924 119.800 -0.040 0.000 2.119 31 Q HA -0.121 4.219 4.340 0.000 0.000 0.201 31 Q C 2.352 178.334 176.000 -0.032 0.000 0.972 31 Q CA 1.090 56.874 55.803 -0.032 0.000 0.847 31 Q CB 0.124 28.837 28.738 -0.042 0.000 0.903 31 Q HN 0.160 nan 8.270 nan 0.000 0.433 32 V N 1.190 121.073 119.914 -0.051 0.000 2.307 32 V HA -0.239 3.881 4.120 0.000 0.000 0.245 32 V C 1.883 177.924 176.094 -0.089 0.000 1.045 32 V CA 1.857 64.116 62.300 -0.067 0.000 1.024 32 V CB -0.417 31.347 31.823 -0.098 0.000 0.651 32 V HN 0.343 nan 8.190 nan 0.000 0.449 33 E N -0.225 119.915 120.200 -0.101 0.000 2.106 33 E HA -0.184 4.166 4.350 0.000 0.000 0.192 33 E C 2.407 178.990 176.600 -0.027 0.000 0.984 33 E CA 1.399 57.749 56.400 -0.083 0.000 0.806 33 E CB -0.217 29.436 29.700 -0.079 0.000 0.750 33 E HN 0.499 nan 8.360 nan 0.000 0.458 34 S N -0.133 115.558 115.700 -0.016 0.000 2.383 34 S HA -0.128 4.342 4.470 0.000 0.000 0.227 34 S C 2.028 176.646 174.600 0.030 0.000 1.026 34 S CA 1.576 59.780 58.200 0.006 0.000 0.981 34 S CB -0.191 63.011 63.200 0.004 0.000 0.818 34 S HN 0.204 nan 8.310 nan 0.000 0.472 35 T N 1.599 116.170 114.554 0.028 0.000 2.777 35 T HA -0.099 4.251 4.350 0.000 0.000 0.266 35 T C 1.914 176.671 174.700 0.096 0.000 1.040 35 T CA 1.472 63.604 62.100 0.054 0.000 1.141 35 T CB -0.402 68.483 68.868 0.029 0.000 0.868 35 T HN 0.526 nan 8.240 nan 0.000 0.444 36 Q N 0.646 120.490 119.800 0.074 0.000 2.061 36 Q HA -0.130 4.210 4.340 0.000 0.000 0.204 36 Q C 2.497 178.599 176.000 0.169 0.000 0.984 36 Q CA 1.584 57.468 55.803 0.135 0.000 0.846 36 Q CB -0.297 28.494 28.738 0.087 0.000 0.902 36 Q HN 0.542 nan 8.270 nan 0.000 0.421 37 A N 0.612 123.489 122.820 0.095 0.000 1.902 37 A HA -0.109 4.211 4.320 0.000 0.000 0.217 37 A C 2.250 179.880 177.584 0.078 0.000 1.181 37 A CA 1.669 53.750 52.037 0.072 0.000 0.623 37 A CB -0.894 18.129 19.000 0.039 0.000 0.818 37 A HN 0.555 nan 8.150 nan 0.000 0.443 38 A N -1.306 121.569 122.820 0.092 0.000 1.930 38 A HA -0.008 4.312 4.320 0.000 0.000 0.217 38 A C 2.021 179.677 177.584 0.121 0.000 1.175 38 A CA 1.524 53.614 52.037 0.088 0.000 0.627 38 A CB -0.678 18.376 19.000 0.089 0.000 0.815 38 A HN 0.681 nan 8.150 nan 0.000 0.443 39 F N 1.115 121.076 119.950 0.018 0.000 2.134 39 F HA -0.129 4.398 4.527 0.000 0.000 0.299 39 F C 2.042 177.851 175.800 0.015 0.000 1.097 39 F CA 2.106 60.117 58.000 0.017 0.000 1.264 39 F CB -0.258 38.755 39.000 0.023 0.000 1.001 39 F HN 0.355 nan 8.300 nan 0.000 0.479 40 E N -0.132 120.062 120.200 -0.010 0.000 2.274 40 E HA -0.079 4.271 4.350 0.000 0.000 0.194 40 E C 2.090 178.627 176.600 -0.105 0.000 0.996 40 E CA 0.688 57.026 56.400 -0.104 0.000 0.840 40 E CB -0.251 29.459 29.700 0.016 0.000 0.772 40 E HN 0.480 nan 8.360 nan 0.000 0.491 41 A N -0.013 122.773 122.820 -0.057 0.000 2.169 41 A HA 0.254 4.574 4.320 0.000 0.000 0.212 41 A C 1.737 179.284 177.584 -0.062 0.000 1.153 41 A CA 0.969 52.981 52.037 -0.042 0.000 0.756 41 A CB 0.149 19.145 19.000 -0.007 0.000 0.813 41 A HN 0.341 nan 8.150 nan 0.000 0.471 42 G N -2.563 106.173 108.800 -0.106 0.000 2.273 42 G HA2 0.238 4.198 3.960 0.000 0.000 0.162 42 G HA3 0.238 4.198 3.960 0.000 0.000 0.162 42 G C 0.322 175.182 174.900 -0.067 0.000 1.006 42 G CA -0.027 45.009 45.100 -0.107 0.000 0.704 42 G HN 1.323 nan 8.290 nan 0.000 0.487 43 A N 0.938 123.749 122.820 -0.015 0.000 2.450 43 A HA 0.661 4.981 4.320 0.000 0.000 0.255 43 A C 1.344 179.003 177.584 0.124 0.000 1.096 43 A CA 1.383 53.454 52.037 0.056 0.000 0.778 43 A CB 0.370 19.426 19.000 0.093 0.000 1.031 43 A HN 1.297 nan 8.150 nan 0.000 0.494 44 T N 0.218 114.836 114.554 0.107 0.000 3.040 44 T HA 0.410 4.760 4.350 0.000 0.000 0.266 44 T C 0.049 174.814 174.700 0.109 0.000 1.005 44 T CA 0.055 62.249 62.100 0.156 0.000 0.906 44 T CB -0.380 68.531 68.868 0.072 0.000 1.082 44 T HN 0.485 nan 8.240 nan 0.000 0.531 45 L N 1.388 122.658 121.223 0.078 0.000 2.410 45 L HA 0.794 5.134 4.340 0.000 0.000 0.270 45 L C -1.502 175.419 176.870 0.084 0.000 0.983 45 L CA -1.176 53.694 54.840 0.050 0.000 0.822 45 L CB 2.343 44.403 42.059 0.001 0.000 1.285 45 L HN 0.013 nan 8.230 nan 0.000 0.409 46 V N 4.331 124.295 119.914 0.083 0.000 2.357 46 V HA 0.374 4.494 4.120 0.000 0.000 0.284 46 V C -0.885 175.292 176.094 0.139 0.000 1.018 46 V CA -0.377 61.986 62.300 0.106 0.000 0.841 46 V CB 1.313 33.181 31.823 0.074 0.000 0.991 46 V HN 0.860 nan 8.190 nan 0.000 0.437 47 H N 6.250 125.377 119.070 0.094 0.000 2.782 47 H HA 0.542 5.098 4.556 0.000 0.000 0.285 47 H C -0.783 174.652 175.328 0.178 0.000 1.093 47 H CA -0.235 55.891 56.048 0.130 0.000 1.410 47 H CB 1.242 31.091 29.762 0.145 0.000 1.439 47 H HN 0.657 nan 8.280 nan 0.000 0.469 48 L N 6.827 127.950 121.223 -0.166 0.000 2.287 48 L HA 0.333 4.673 4.340 0.000 0.000 0.287 48 L C -1.165 175.705 176.870 0.000 0.000 1.022 48 L CA -0.276 54.561 54.840 -0.005 0.000 0.814 48 L CB 0.667 42.789 42.059 0.106 0.000 1.217 48 L HN 0.760 nan 8.230 nan 0.000 0.420 49 H N 3.983 123.008 119.070 -0.075 0.000 2.492 49 H HA 0.660 5.216 4.556 0.000 0.000 0.345 49 H C -0.721 174.454 175.328 -0.254 0.000 1.136 49 H CA -0.677 55.332 56.048 -0.065 0.000 1.202 49 H CB 2.253 32.018 29.762 0.005 0.000 1.524 49 H HN 0.560 nan 8.280 nan 0.000 0.506 50 V N 0.989 120.691 119.914 -0.354 0.000 2.881 50 V HA 0.677 4.797 4.120 0.000 0.000 0.316 50 V C -0.174 175.817 176.094 -0.172 0.000 1.070 50 V CA -0.951 61.108 62.300 -0.403 0.000 0.976 50 V CB 2.277 33.639 31.823 -0.768 0.000 1.038 50 V HN 0.653 nan 8.190 nan 0.000 0.446 51 R N 1.724 122.148 120.500 -0.127 0.000 2.837 51 R HA 0.542 4.882 4.340 0.000 0.000 0.271 51 R C -0.868 175.399 176.300 -0.056 0.000 0.993 51 R CA -0.864 55.199 56.100 -0.061 0.000 0.931 51 R CB 1.622 31.899 30.300 -0.040 0.000 1.206 51 R HN 0.855 nan 8.270 nan 0.000 0.474 52 N N 0.848 119.531 118.700 -0.030 0.000 2.381 52 N HA 0.024 4.764 4.740 0.000 0.000 0.254 52 N C 0.416 175.913 175.510 -0.022 0.000 1.264 52 N CA -0.203 52.834 53.050 -0.023 0.000 0.942 52 N CB 0.628 39.110 38.487 -0.009 0.000 1.190 52 N HN 0.392 nan 8.380 nan 0.000 0.495 53 D N 0.171 120.561 120.400 -0.018 0.000 2.182 53 D HA -0.158 4.482 4.640 0.000 0.000 0.201 53 D C 0.742 177.034 176.300 -0.013 0.000 0.986 53 D CA 1.212 55.203 54.000 -0.016 0.000 0.847 53 D CB -0.176 40.616 40.800 -0.013 0.000 0.942 53 D HN 0.612 nan 8.370 nan 0.000 0.467 54 D N 0.207 120.602 120.400 -0.009 0.000 2.324 54 D HA -0.076 4.564 4.640 0.000 0.000 0.235 54 D C 0.271 176.567 176.300 -0.006 0.000 1.095 54 D CA 0.133 54.130 54.000 -0.006 0.000 0.871 54 D CB -0.308 40.490 40.800 -0.003 0.000 0.906 54 D HN 0.240 nan 8.370 nan 0.000 0.522 55 E N -1.304 118.890 120.200 -0.010 0.000 4.028 55 E HA -0.192 4.158 4.350 0.000 0.000 0.343 55 E C -0.249 176.348 176.600 -0.004 0.000 0.700 55 E CA 1.081 57.475 56.400 -0.010 0.000 1.288 55 E CB -2.256 27.438 29.700 -0.009 0.000 1.677 55 E HN 0.614 nan 8.360 nan 0.000 0.424 56 T N 0.229 114.783 114.554 0.000 0.000 2.919 56 T HA 0.360 4.710 4.350 0.000 0.000 0.302 56 T C -1.977 172.732 174.700 0.015 0.000 1.031 56 T CA -1.313 60.793 62.100 0.009 0.000 1.127 56 T CB 1.228 70.103 68.868 0.011 0.000 0.952 56 T HN -0.134 nan 8.240 nan 0.000 0.540 57 P HA 0.324 nan 4.420 nan 0.000 0.271 57 P C -0.343 176.987 177.300 0.050 0.000 1.218 57 P CA -0.105 63.026 63.100 0.052 0.000 0.780 57 P CB 0.946 32.697 31.700 0.084 0.000 0.901 58 T N -0.082 114.502 114.554 0.051 0.000 2.853 58 T HA 0.336 4.686 4.350 0.000 0.000 0.311 58 T C 0.322 175.081 174.700 0.098 0.000 1.307 58 T CA -0.360 61.773 62.100 0.055 0.000 1.019 58 T CB 0.672 69.552 68.868 0.021 0.000 1.264 58 T HN 0.149 nan 8.240 nan 0.000 0.497 59 S N 2.242 118.030 115.700 0.147 0.000 2.554 59 S HA 0.189 4.659 4.470 0.000 0.000 0.226 59 S C 0.600 175.377 174.600 0.294 0.000 0.980 59 S CA -0.498 57.865 58.200 0.272 0.000 0.939 59 S CB -0.263 63.048 63.200 0.186 0.000 0.832 59 S HN 0.720 nan 8.310 nan 0.000 0.486 60 N N 3.747 122.550 118.700 0.171 0.000 2.256 60 N HA -0.033 4.707 4.740 0.000 0.000 0.277 60 N C -1.950 173.698 175.510 0.231 0.000 1.362 60 N CA -0.979 52.153 53.050 0.136 0.000 0.861 60 N CB 0.734 39.255 38.487 0.056 0.000 1.136 60 N HN 0.053 nan 8.380 nan 0.000 0.492 61 P HA -0.053 nan 4.420 nan 0.000 0.221 61 P C 0.490 177.874 177.300 0.141 0.000 1.150 61 P CA 0.837 64.040 63.100 0.172 0.000 0.800 61 P CB 0.328 32.063 31.700 0.058 0.000 0.787 62 D N -0.668 119.784 120.400 0.088 0.000 2.144 62 D HA -0.138 4.502 4.640 0.000 0.000 0.200 62 D C 2.089 178.418 176.300 0.049 0.000 0.978 62 D CA 1.048 55.081 54.000 0.054 0.000 0.833 62 D CB -0.274 40.546 40.800 0.033 0.000 0.961 62 D HN 0.034 nan 8.370 nan 0.000 0.470 63 R N -0.110 120.412 120.500 0.036 0.000 2.075 63 R HA -0.079 4.261 4.340 0.000 0.000 0.232 63 R C 2.173 178.451 176.300 -0.038 0.000 1.126 63 R CA 0.872 56.954 56.100 -0.031 0.000 0.963 63 R CB -0.690 29.554 30.300 -0.094 0.000 0.858 63 R HN 0.044 nan 8.270 nan 0.000 0.435 64 F N 0.291 120.230 119.950 -0.018 0.000 2.134 64 F HA -0.103 4.424 4.527 0.000 0.000 0.299 64 F C 2.348 178.130 175.800 -0.031 0.000 1.097 64 F CA 1.577 59.560 58.000 -0.029 0.000 1.264 64 F CB -0.754 38.223 39.000 -0.039 0.000 1.001 64 F HN 0.181 nan 8.300 nan 0.000 0.479 65 A N 0.026 122.943 122.820 0.160 0.000 1.908 65 A HA -0.170 4.150 4.320 0.000 0.000 0.218 65 A C 2.261 179.873 177.584 0.047 0.000 1.181 65 A CA 1.645 53.727 52.037 0.075 0.000 0.627 65 A CB -1.123 17.903 19.000 0.044 0.000 0.818 65 A HN 0.393 nan 8.150 nan 0.000 0.445 66 L N -0.598 120.645 121.223 0.034 0.000 2.046 66 L HA -0.161 4.179 4.340 0.000 0.000 0.208 66 L C 2.534 179.412 176.870 0.015 0.000 1.077 66 L CA 1.165 56.015 54.840 0.017 0.000 0.747 66 L CB -0.506 41.555 42.059 0.003 0.000 0.896 66 L HN 0.266 nan 8.230 nan 0.000 0.432 67 V N -0.153 119.766 119.914 0.008 0.000 2.358 67 V HA -0.253 3.867 4.120 0.000 0.000 0.246 67 V C 2.356 178.466 176.094 0.026 0.000 1.047 67 V CA 1.451 63.751 62.300 0.001 0.000 1.035 67 V CB -0.405 31.395 31.823 -0.038 0.000 0.658 67 V HN 0.328 nan 8.190 nan 0.000 0.452 68 L N -0.269 120.985 121.223 0.052 0.000 2.083 68 L HA -0.204 4.136 4.340 0.000 0.000 0.209 68 L C 2.592 179.472 176.870 0.017 0.000 1.083 68 L CA 1.673 56.538 54.840 0.041 0.000 0.752 68 L CB -0.603 41.488 42.059 0.052 0.000 0.899 68 L HN 0.388 nan 8.230 nan 0.000 0.433 69 E N -0.073 120.138 120.200 0.019 0.000 2.077 69 E HA -0.173 4.177 4.350 0.000 0.000 0.193 69 E C 2.229 178.845 176.600 0.025 0.000 0.989 69 E CA 1.064 57.471 56.400 0.011 0.000 0.800 69 E CB -0.276 29.431 29.700 0.013 0.000 0.746 69 E HN 0.554 nan 8.360 nan 0.000 0.452 70 G N 1.009 109.842 108.800 0.056 0.000 2.408 70 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 70 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 70 G C 1.574 176.565 174.900 0.152 0.000 1.150 70 G CA 0.458 45.642 45.100 0.140 0.000 0.776 70 G HN 0.117 nan 8.290 nan 0.000 0.542 71 I N 0.009 120.606 120.570 0.046 0.000 2.252 71 I HA -0.119 4.051 4.170 0.000 0.000 0.245 71 I C 3.001 179.077 176.117 -0.069 0.000 1.102 71 I CA 0.810 62.104 61.300 -0.010 0.000 1.385 71 I CB -0.177 37.807 38.000 -0.026 0.000 1.064 71 I HN 0.067 nan 8.210 nan 0.000 0.414 72 R N 0.992 121.457 120.500 -0.058 0.000 2.120 72 R HA -0.175 4.165 4.340 0.000 0.000 0.234 72 R C 2.622 178.855 176.300 -0.111 0.000 1.123 72 R CA 1.831 57.878 56.100 -0.088 0.000 0.975 72 R CB -0.406 29.858 30.300 -0.060 0.000 0.866 72 R HN 0.375 nan 8.270 nan 0.000 0.446 73 K N 0.359 120.693 120.400 -0.109 0.000 2.067 73 K HA -0.081 4.239 4.320 0.000 0.000 0.203 73 K C 1.676 178.093 176.600 -0.305 0.000 1.048 73 K CA 1.489 57.648 56.287 -0.214 0.000 0.954 73 K CB -0.716 31.621 32.500 -0.272 0.000 0.737 73 K HN 0.393 nan 8.250 nan 0.000 0.444 74 H N -0.865 118.158 119.070 -0.080 0.000 2.525 74 H HA 0.486 5.042 4.556 0.000 0.000 0.275 74 H C 0.746 175.996 175.328 -0.129 0.000 0.984 74 H CA 0.687 56.695 56.048 -0.067 0.000 1.264 74 H CB 0.766 30.505 29.762 -0.038 0.000 1.432 74 H HN 0.478 nan 8.280 nan 0.000 0.549 75 A N 1.639 124.335 122.820 -0.206 0.000 3.105 75 A HA 0.285 4.605 4.320 0.000 0.000 0.336 75 A C -2.584 174.557 177.584 -0.737 0.000 1.042 75 A CA -1.389 50.213 52.037 -0.724 0.000 0.851 75 A CB 0.031 18.543 19.000 -0.814 0.000 1.068 75 A HN -0.008 nan 8.150 nan 0.000 0.477 76 P HA 0.428 nan 4.420 nan 0.000 0.271 76 P C 0.652 177.860 177.300 -0.152 0.000 1.216 76 P CA 1.441 64.417 63.100 -0.207 0.000 0.771 76 P CB 1.093 32.745 31.700 -0.080 0.000 0.864 80 T N 2.196 116.739 114.554 -0.017 0.000 2.799 80 T HA 0.574 4.924 4.350 0.000 0.000 0.286 80 T C -0.615 174.085 174.700 0.000 0.000 0.973 80 T CA -0.593 61.504 62.100 -0.004 0.000 1.035 80 T CB 2.128 70.988 68.868 -0.013 0.000 0.932 80 T HN 0.649 nan 8.240 nan 0.000 0.469 81 Q N 2.743 122.556 119.800 0.022 0.000 2.290 81 Q HA 0.537 4.877 4.340 0.000 0.000 0.269 81 Q C -0.747 175.243 176.000 -0.016 0.000 1.016 81 Q CA -0.946 54.873 55.803 0.026 0.000 0.754 81 Q CB 1.880 30.678 28.738 0.100 0.000 1.247 81 Q HN 0.876 nan 8.270 nan 0.000 0.451 82 V N 1.045 120.917 119.914 -0.071 0.000 2.644 82 V HA 0.628 4.748 4.120 0.000 0.000 0.295 82 V C -0.012 175.977 176.094 -0.176 0.000 1.053 82 V CA -0.584 61.631 62.300 -0.142 0.000 0.987 82 V CB 1.598 33.170 31.823 -0.417 0.000 1.006 82 V HN 0.705 nan 8.190 nan 0.000 0.472 83 S N 2.135 117.697 115.700 -0.230 0.000 2.537 83 S HA 0.454 4.924 4.470 0.000 0.000 0.275 83 S C 0.882 175.417 174.600 -0.107 0.000 1.272 83 S CA 0.122 58.177 58.200 -0.241 0.000 1.050 83 S CB 0.982 63.713 63.200 -0.782 0.000 0.961 83 S HN 1.379 nan 8.310 nan 0.000 0.496 84 T N 1.737 116.302 114.554 0.018 0.000 3.215 84 T HA 0.399 4.749 4.350 0.000 0.000 0.271 84 T C 0.813 175.604 174.700 0.150 0.000 1.012 84 T CA -0.166 61.972 62.100 0.064 0.000 0.899 84 T CB -0.213 68.700 68.868 0.075 0.000 1.089 84 T HN 0.640 nan 8.240 nan 0.000 0.552 85 G N -0.241 108.671 108.800 0.187 0.000 2.606 85 G HA2 0.580 4.540 3.960 0.000 0.000 0.252 85 G HA3 0.580 4.540 3.960 0.000 0.000 0.252 85 G C 0.095 175.142 174.900 0.246 0.000 1.206 85 G CA -0.077 45.211 45.100 0.312 0.000 0.861 85 G HN 0.833 nan 8.290 nan 0.000 0.561 86 G N -1.989 106.981 108.800 0.285 0.000 2.349 86 G HA2 0.687 4.647 3.960 0.000 0.000 0.294 86 G HA3 0.687 4.647 3.960 0.000 0.000 0.294 86 G C -0.477 174.527 174.900 0.173 0.000 1.380 86 G CA 0.053 45.267 45.100 0.189 0.000 0.811 86 G HN 1.050 nan 8.290 nan 0.000 0.519 87 R N -0.239 120.326 120.500 0.108 0.000 2.649 87 R HA 0.774 5.114 4.340 0.000 0.000 0.270 87 R C 0.780 177.109 176.300 0.048 0.000 1.105 87 R CA 0.321 56.468 56.100 0.078 0.000 1.193 87 R CB -0.214 30.120 30.300 0.058 0.000 1.120 87 R HN 1.245 nan 8.270 nan 0.000 0.561 88 S N 0.094 115.810 115.700 0.028 0.000 2.516 88 S HA 0.442 4.913 4.470 0.000 0.000 0.282 88 S C 1.429 176.025 174.600 -0.006 0.000 1.286 88 S CA 0.759 58.958 58.200 -0.002 0.000 1.066 88 S CB 0.774 63.971 63.200 -0.006 0.000 0.884 88 S HN 1.741 nan 8.310 nan 0.000 0.491 89 G N 1.980 110.767 108.800 -0.021 0.000 2.259 89 G HA2 -0.145 3.815 3.960 0.000 0.000 0.217 89 G HA3 -0.145 3.815 3.960 0.000 0.000 0.217 89 G C 0.206 175.088 174.900 -0.029 0.000 1.001 89 G CA -0.268 44.818 45.100 -0.025 0.000 0.627 89 G HN 1.175 nan 8.290 nan 0.000 0.501 90 A N 0.901 123.710 122.820 -0.018 0.000 2.450 90 A HA 0.720 5.040 4.320 0.000 0.000 0.255 90 A C 1.247 178.803 177.584 -0.047 0.000 1.096 90 A CA 1.476 53.501 52.037 -0.021 0.000 0.778 90 A CB 0.515 19.521 19.000 0.011 0.000 1.031 90 A HN 1.621 nan 8.150 nan 0.000 0.494 91 G N 0.867 109.617 108.800 -0.083 0.000 3.434 91 G HA2 0.200 4.160 3.960 0.000 0.000 0.192 91 G HA3 0.200 4.160 3.960 0.000 0.000 0.192 91 G C 0.707 175.481 174.900 -0.209 0.000 1.704 91 G CA 0.016 45.027 45.100 -0.148 0.000 0.936 91 G HN 0.603 nan 8.290 nan 0.000 0.623 92 N N 1.568 120.015 118.700 -0.422 0.000 2.364 92 N HA -0.089 4.651 4.740 0.000 0.000 0.183 92 N C 2.057 177.416 175.510 -0.252 0.000 1.022 92 N CA 1.165 53.764 53.050 -0.752 0.000 0.883 92 N CB -0.142 37.583 38.487 -1.269 0.000 0.965 92 N HN 0.678 nan 8.380 nan 0.000 0.438 93 E N 1.219 121.347 120.200 -0.119 0.000 2.333 93 E HA -0.172 4.178 4.350 0.000 0.000 0.198 93 E C 1.293 177.927 176.600 0.056 0.000 1.007 93 E CA 0.733 57.130 56.400 -0.005 0.000 0.845 93 E CB -0.353 29.343 29.700 -0.006 0.000 0.766 93 E HN 0.369 nan 8.360 nan 0.000 0.507 94 R N 0.415 120.953 120.500 0.062 0.000 2.237 94 R HA 0.003 4.343 4.340 0.000 0.000 0.219 94 R C 1.603 177.983 176.300 0.133 0.000 1.080 94 R CA 1.080 57.241 56.100 0.102 0.000 0.995 94 R CB 0.006 30.367 30.300 0.101 0.000 0.875 94 R HN 0.266 nan 8.270 nan 0.000 0.462 95 G N -0.462 108.482 108.800 0.241 0.000 4.144 95 G HA2 0.445 4.405 3.960 0.000 0.000 0.297 95 G HA3 0.445 4.405 3.960 0.000 0.000 0.297 95 G C -0.100 174.932 174.900 0.219 0.000 1.090 95 G CA -0.183 45.072 45.100 0.258 0.000 0.870 95 G HN 0.237 nan 8.290 nan 0.000 0.532 99 S N 0.542 115.764 115.700 -0.796 0.000 2.474 99 S HA -0.021 4.449 4.470 0.000 0.000 0.235 99 S C 1.592 175.848 174.600 -0.575 0.000 0.997 99 S CA 0.684 58.188 58.200 -1.159 0.000 0.949 99 S CB -0.354 62.462 63.200 -0.640 0.000 0.766 99 S HN 0.425 nan 8.310 nan 0.000 0.517 100 L N 0.482 121.490 121.223 -0.357 0.000 2.551 100 L HA 0.185 4.525 4.340 0.000 0.000 0.228 100 L C 0.740 177.512 176.870 -0.162 0.000 1.153 100 L CA 0.140 54.860 54.840 -0.200 0.000 0.851 100 L CB -0.614 41.359 42.059 -0.144 0.000 0.959 100 L HN 0.258 nan 8.230 nan 0.000 0.451 101 R N -0.796 119.583 120.500 -0.201 0.000 3.205 101 R HA -0.128 4.212 4.340 0.000 0.000 0.249 101 R C -2.188 174.069 176.300 -0.072 0.000 0.937 101 R CA -0.203 55.839 56.100 -0.096 0.000 0.641 101 R CB -1.829 28.452 30.300 -0.031 0.000 1.114 101 R HN 0.291 nan 8.270 nan 0.000 0.451 102 P HA 0.072 nan 4.420 nan 0.000 0.274 102 P C 0.081 177.354 177.300 -0.044 0.000 1.256 102 P CA -0.187 62.875 63.100 -0.063 0.000 0.795 102 P CB 0.616 32.267 31.700 -0.081 0.000 1.038 106 S N 0.030 115.796 115.700 0.111 0.000 2.564 106 S HA 0.541 5.011 4.470 0.000 0.000 0.278 106 S C -0.421 174.266 174.600 0.144 0.000 1.333 106 S CA 0.025 58.332 58.200 0.178 0.000 1.048 106 S CB 0.856 64.243 63.200 0.311 0.000 0.900 106 S HN 1.363 nan 8.310 nan 0.000 0.505 107 L N 3.011 124.320 121.223 0.144 0.000 2.518 107 L HA 0.583 4.923 4.340 0.000 0.000 0.262 107 L C -0.392 176.569 176.870 0.152 0.000 0.982 107 L CA -0.259 54.656 54.840 0.125 0.000 0.873 107 L CB 0.772 42.876 42.059 0.074 0.000 1.198 107 L HN 0.680 nan 8.230 nan 0.000 0.427 108 A N 2.440 125.384 122.820 0.206 0.000 2.396 108 A HA 0.477 4.798 4.320 0.000 0.000 0.279 108 A C 1.075 178.726 177.584 0.112 0.000 1.165 108 A CA 0.356 52.537 52.037 0.240 0.000 0.824 108 A CB -0.108 19.058 19.000 0.277 0.000 1.100 108 A HN 0.853 nan 8.150 nan 0.000 0.516 109 T N 0.147 114.769 114.554 0.113 0.000 3.188 109 T HA 0.484 4.834 4.350 0.000 0.000 0.250 109 T C 0.686 175.423 174.700 0.061 0.000 1.077 109 T CA 0.338 62.481 62.100 0.071 0.000 0.967 109 T CB -0.137 68.770 68.868 0.064 0.000 1.006 109 T HN 1.284 nan 8.240 nan 0.000 0.552 110 G N -0.195 108.640 108.800 0.059 0.000 2.600 110 G HA2 0.542 4.502 3.960 0.000 0.000 0.293 110 G HA3 0.542 4.502 3.960 0.000 0.000 0.293 110 G C -1.520 173.357 174.900 -0.037 0.000 1.408 110 G CA -0.798 44.321 45.100 0.032 0.000 0.782 110 G HN 0.152 nan 8.290 nan 0.000 0.482 111 S N -1.439 114.233 115.700 -0.048 0.000 2.565 111 S HA 0.809 5.279 4.470 0.000 0.000 0.290 111 S C -0.688 173.898 174.600 -0.023 0.000 1.150 111 S CA -0.618 57.514 58.200 -0.112 0.000 1.058 111 S CB 1.756 64.891 63.200 -0.108 0.000 1.032 111 S HN 1.130 nan 8.310 nan 0.000 0.510 112 V N 2.302 122.192 119.914 -0.040 0.000 3.120 112 V HA 0.456 4.576 4.120 0.000 0.000 0.303 112 V C -1.540 174.596 176.094 0.069 0.000 1.238 112 V CA -0.992 61.349 62.300 0.069 0.000 1.008 112 V CB 2.444 34.377 31.823 0.183 0.000 1.064 112 V HN 0.837 nan 8.190 nan 0.000 0.434 113 N N 3.032 121.815 118.700 0.137 0.000 2.520 113 N HA 0.461 5.201 4.740 0.000 0.000 0.273 113 N C -0.881 174.837 175.510 0.346 0.000 1.155 113 N CA 0.090 53.240 53.050 0.166 0.000 0.967 113 N CB 0.548 39.109 38.487 0.123 0.000 1.092 113 N HN 0.482 nan 8.380 nan 0.000 0.457 114 F N 2.071 122.031 119.950 0.017 0.000 2.525 114 F HA 0.439 4.966 4.527 0.000 0.000 0.346 114 F C -1.076 174.728 175.800 0.006 0.000 1.072 114 F CA -2.047 55.948 58.000 -0.009 0.000 1.033 114 F CB 0.384 39.355 39.000 -0.047 0.000 1.324 114 F HN 0.342 nan 8.300 nan 0.000 0.491 115 P HA -0.115 nan 4.420 nan 0.000 0.216 115 P C 0.926 178.266 177.300 0.067 0.000 1.150 115 P CA 2.464 65.588 63.100 0.040 0.000 0.837 115 P CB 0.074 31.763 31.700 -0.019 0.000 0.786 116 T N -5.458 109.152 114.554 0.093 0.000 2.975 116 T HA 0.270 4.620 4.350 0.000 0.000 0.261 116 T C 0.616 175.366 174.700 0.083 0.000 0.984 116 T CA -0.454 61.690 62.100 0.074 0.000 0.911 116 T CB 0.161 69.064 68.868 0.057 0.000 1.127 116 T HN 0.193 nan 8.240 nan 0.000 0.514 117 R N -0.448 120.123 120.500 0.118 0.000 2.844 117 R HA 0.760 5.100 4.340 0.000 0.000 0.264 117 R C -1.932 174.422 176.300 0.090 0.000 1.077 117 R CA -1.002 55.151 56.100 0.089 0.000 0.953 117 R CB 0.952 31.296 30.300 0.074 0.000 1.272 117 R HN -0.054 nan 8.270 nan 0.000 0.447 118 V N 1.720 121.656 119.914 0.036 0.000 2.432 118 V HA 0.167 4.287 4.120 0.000 0.000 0.275 118 V C -0.859 175.191 176.094 -0.073 0.000 1.043 118 V CA -0.494 61.803 62.300 -0.005 0.000 0.925 118 V CB 0.841 32.655 31.823 -0.015 0.000 0.985 118 V HN 0.580 nan 8.190 nan 0.000 0.466 119 Y N 4.586 124.629 120.300 -0.429 0.000 2.594 119 Y HA 0.217 4.767 4.550 0.000 0.000 0.344 119 Y C 0.521 176.204 175.900 -0.360 0.000 1.185 119 Y CA -1.318 56.382 58.100 -0.667 0.000 1.565 119 Y CB -0.508 37.057 38.460 -1.493 0.000 1.415 119 Y HN 0.644 nan 8.280 nan 0.000 0.488 120 D N 5.055 125.283 120.400 -0.286 0.000 2.348 120 D HA 0.066 4.706 4.640 0.000 0.000 0.253 120 D C -0.442 175.629 176.300 -0.381 0.000 1.161 120 D CA 0.394 54.234 54.000 -0.267 0.000 0.876 120 D CB 0.647 41.368 40.800 -0.133 0.000 1.160 120 D HN 0.543 nan 8.370 nan 0.000 0.459 121 N N 3.469 121.978 118.700 -0.318 0.000 2.750 121 N HA 0.207 4.947 4.740 0.000 0.000 0.253 121 N C -2.686 172.749 175.510 -0.124 0.000 1.408 121 N CA -0.992 51.906 53.050 -0.253 0.000 0.780 121 N CB 1.745 40.042 38.487 -0.316 0.000 1.191 121 N HN 0.058 nan 8.380 nan 0.000 0.511 122 P HA 0.079 nan 4.420 nan 0.000 0.265 122 P C -1.654 175.633 177.300 -0.022 0.000 1.187 122 P CA -0.649 62.422 63.100 -0.050 0.000 0.766 122 P CB 0.531 32.204 31.700 -0.045 0.000 0.820 123 P HA -0.207 nan 4.420 nan 0.000 0.216 123 P C 1.388 178.706 177.300 0.030 0.000 1.150 123 P CA 1.379 64.485 63.100 0.011 0.000 0.843 123 P CB -0.030 31.677 31.700 0.010 0.000 0.787 124 E N -0.773 119.442 120.200 0.025 0.000 2.110 124 E HA -0.189 4.161 4.350 0.000 0.000 0.193 124 E C 1.814 178.466 176.600 0.086 0.000 0.988 124 E CA 0.707 57.134 56.400 0.045 0.000 0.804 124 E CB -0.438 29.271 29.700 0.015 0.000 0.745 124 E HN 0.046 nan 8.360 nan 0.000 0.458 125 L N 0.251 121.507 121.223 0.056 0.000 2.072 125 L HA -0.115 4.225 4.340 0.000 0.000 0.205 125 L C 2.219 179.183 176.870 0.157 0.000 1.079 125 L CA 1.181 56.080 54.840 0.099 0.000 0.752 125 L CB -0.376 41.697 42.059 0.023 0.000 0.906 125 L HN -0.001 nan 8.230 nan 0.000 0.436 126 V N 0.100 120.066 119.914 0.086 0.000 2.287 126 V HA -0.317 3.803 4.120 0.000 0.000 0.248 126 V C 2.300 178.448 176.094 0.090 0.000 1.053 126 V CA 2.060 64.405 62.300 0.076 0.000 1.027 126 V CB -0.873 30.976 31.823 0.042 0.000 0.646 126 V HN 0.456 nan 8.190 nan 0.000 0.447 127 D N -1.393 119.064 120.400 0.096 0.000 2.097 127 D HA -0.216 4.424 4.640 0.000 0.000 0.195 127 D C 1.720 178.086 176.300 0.110 0.000 0.989 127 D CA 1.503 55.554 54.000 0.085 0.000 0.827 127 D CB -0.312 40.536 40.800 0.081 0.000 0.966 127 D HN 0.655 nan 8.370 nan 0.000 0.456 128 W N 1.544 122.843 121.300 -0.001 0.000 2.355 128 W HA -0.096 4.564 4.660 0.000 0.000 0.309 128 W C 2.128 178.653 176.519 0.009 0.000 1.206 128 W CA 1.087 58.433 57.345 0.002 0.000 1.284 128 W CB -0.430 29.032 29.460 0.002 0.000 1.145 128 W HN -0.104 nan 8.180 nan 0.000 0.502 129 L N 0.448 121.774 121.223 0.173 0.000 2.042 129 L HA -0.228 4.112 4.340 0.000 0.000 0.210 129 L C 2.718 179.514 176.870 -0.124 0.000 1.076 129 L CA 1.556 56.392 54.840 -0.007 0.000 0.749 129 L CB -1.387 40.756 42.059 0.139 0.000 0.893 129 L HN 0.114 nan 8.230 nan 0.000 0.432 130 A N -0.135 122.650 122.820 -0.057 0.000 1.902 130 A HA -0.148 4.172 4.320 0.000 0.000 0.217 130 A C 2.515 180.028 177.584 -0.119 0.000 1.181 130 A CA 1.672 53.671 52.037 -0.062 0.000 0.623 130 A CB -0.686 18.302 19.000 -0.021 0.000 0.818 130 A HN 0.406 nan 8.150 nan 0.000 0.443 131 A N -0.420 122.300 122.820 -0.167 0.000 1.930 131 A HA -0.016 4.304 4.320 0.000 0.000 0.217 131 A C 1.313 178.720 177.584 -0.295 0.000 1.175 131 A CA 0.897 52.810 52.037 -0.206 0.000 0.627 131 A CB -0.308 18.574 19.000 -0.197 0.000 0.815 131 A HN 0.493 nan 8.150 nan 0.000 0.443 135 T N 0.371 114.784 114.554 -0.234 0.000 2.746 135 T HA -0.071 4.279 4.350 0.000 0.000 0.267 135 T C 0.877 175.315 174.700 -0.437 0.000 1.039 135 T CA 1.439 63.305 62.100 -0.389 0.000 1.142 135 T CB -0.238 68.282 68.868 -0.580 0.000 0.866 135 T HN 0.212 nan 8.240 nan 0.000 0.444 136 Y N 0.727 120.967 120.300 -0.101 0.000 2.495 136 Y HA 0.422 4.972 4.550 0.000 0.000 0.293 136 Y C 1.683 177.540 175.900 -0.071 0.000 1.186 136 Y CA -0.742 57.308 58.100 -0.085 0.000 1.266 136 Y CB -0.451 37.951 38.460 -0.096 0.000 1.101 136 Y HN 0.296 nan 8.280 nan 0.000 0.517 137 G N 1.154 109.961 108.800 0.012 0.000 2.249 137 G HA2 -0.322 3.638 3.960 0.000 0.000 0.273 137 G HA3 -0.322 3.638 3.960 0.000 0.000 0.273 137 G C 0.008 174.911 174.900 0.005 0.000 1.036 137 G CA 0.135 45.234 45.100 -0.002 0.000 0.824 137 G HN 0.405 nan 8.290 nan 0.000 0.504 138 I N 0.135 120.711 120.570 0.010 0.000 2.342 138 I HA 0.247 4.417 4.170 0.000 0.000 0.291 138 I C 0.847 176.958 176.117 -0.011 0.000 1.010 138 I CA -0.542 60.756 61.300 -0.002 0.000 1.308 138 I CB 1.379 39.377 38.000 -0.003 0.000 1.400 138 I HN 0.030 nan 8.210 nan 0.000 0.488 139 K N 8.484 128.877 120.400 -0.012 0.000 2.316 139 K HA 0.340 4.660 4.320 0.000 0.000 0.289 139 K C -2.426 174.178 176.600 0.007 0.000 1.070 139 K CA -1.455 54.828 56.287 -0.006 0.000 0.928 139 K CB 0.757 33.248 32.500 -0.014 0.000 1.039 139 K HN 0.212 nan 8.250 nan 0.000 0.480 140 P HA 0.085 nan 4.420 nan 0.000 0.278 140 P C -1.350 175.990 177.300 0.065 0.000 1.238 140 P CA -0.292 62.828 63.100 0.033 0.000 0.794 140 P CB 0.756 32.469 31.700 0.022 0.000 0.955 141 E N 1.901 122.155 120.200 0.089 0.000 2.073 141 E HA 0.271 4.621 4.350 0.000 0.000 0.269 141 E C -0.943 175.696 176.600 0.065 0.000 0.917 141 E CA -0.752 55.724 56.400 0.127 0.000 0.757 141 E CB 0.573 30.383 29.700 0.185 0.000 1.111 141 E HN 0.083 nan 8.360 nan 0.000 0.410 142 V N 5.003 124.920 119.914 0.005 0.000 2.485 142 V HA -0.006 4.114 4.120 0.000 0.000 0.287 142 V C 0.227 176.286 176.094 -0.059 0.000 1.022 142 V CA 0.172 62.463 62.300 -0.016 0.000 1.067 142 V CB 0.799 32.596 31.823 -0.043 0.000 0.967 142 V HN 0.661 nan 8.190 nan 0.000 0.479 143 E N 4.297 124.498 120.200 0.002 0.000 2.001 143 E HA 0.414 4.764 4.350 0.000 0.000 0.279 143 E C 0.113 176.638 176.600 -0.124 0.000 1.045 143 E CA -0.200 56.135 56.400 -0.108 0.000 0.833 143 E CB 1.461 31.188 29.700 0.046 0.000 1.077 143 E HN 0.689 nan 8.360 nan 0.000 0.397 144 A N 3.900 126.604 122.820 -0.194 0.000 2.478 144 A HA 0.348 4.668 4.320 0.000 0.000 0.327 144 A C 0.129 177.687 177.584 -0.044 0.000 1.431 144 A CA -0.473 51.530 52.037 -0.057 0.000 1.014 144 A CB -0.500 18.473 19.000 -0.046 0.000 1.143 144 A HN 0.502 nan 8.150 nan 0.000 0.532 145 F N 0.344 120.415 119.950 0.202 0.000 2.789 145 F HA 0.177 4.704 4.527 0.000 0.000 0.300 145 F C 0.784 176.736 175.800 0.253 0.000 1.132 145 F CA 0.484 58.641 58.000 0.262 0.000 1.404 145 F CB 0.492 39.695 39.000 0.339 0.000 1.114 145 F HN 0.436 nan 8.300 nan 0.000 0.584 146 D N -1.686 118.926 120.400 0.353 0.000 2.622 146 D HA 0.148 4.788 4.640 0.000 0.000 0.255 146 D C 0.503 176.937 176.300 0.222 0.000 1.246 146 D CA -0.536 53.653 54.000 0.314 0.000 0.795 146 D CB 1.434 42.392 40.800 0.264 0.000 1.369 146 D HN -0.104 nan 8.370 nan 0.000 0.425 147 L N 1.691 123.095 121.223 0.302 0.000 2.012 147 L HA -0.045 4.295 4.340 0.000 0.000 0.210 147 L C 1.240 178.280 176.870 0.283 0.000 1.073 147 L CA 1.961 56.984 54.840 0.305 0.000 0.748 147 L CB -0.829 41.490 42.059 0.434 0.000 0.891 147 L HN 0.530 nan 8.230 nan 0.000 0.431 151 F N 2.339 122.282 119.950 -0.012 0.000 2.171 151 F HA -0.148 4.379 4.527 -0.000 0.000 0.300 151 F C 2.745 178.548 175.800 0.004 0.000 1.090 151 F CA 1.638 59.637 58.000 -0.001 0.000 1.293 151 F CB -0.207 38.800 39.000 0.012 0.000 1.013 151 F HN 0.076 nan 8.300 nan 0.000 0.486 152 Q N 0.087 119.994 119.800 0.180 0.000 2.084 152 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 152 Q C 2.591 178.626 176.000 0.057 0.000 0.978 152 Q CA 1.486 57.352 55.803 0.105 0.000 0.844 152 Q CB -0.847 27.945 28.738 0.090 0.000 0.898 152 Q HN 0.433 nan 8.270 nan 0.000 0.426 153 A N 1.008 123.847 122.820 0.031 0.000 1.902 153 A HA -0.121 4.199 4.320 0.000 0.000 0.217 153 A C 2.313 179.891 177.584 -0.010 0.000 1.181 153 A CA 2.019 54.057 52.037 0.002 0.000 0.623 153 A CB -0.675 18.311 19.000 -0.023 0.000 0.818 153 A HN 0.379 nan 8.150 nan 0.000 0.443 154 A N -0.181 122.621 122.820 -0.029 0.000 1.930 154 A HA 0.388 4.708 4.320 0.000 0.000 0.217 154 A C 1.751 179.336 177.584 0.001 0.000 1.175 154 A CA 1.326 53.341 52.037 -0.037 0.000 0.627 154 A CB -1.067 17.877 19.000 -0.093 0.000 0.815 154 A HN 1.076 nan 8.150 nan 0.000 0.443 158 A N 0.993 123.814 122.820 0.002 0.000 1.933 158 A HA 0.136 4.456 4.320 0.000 0.000 0.218 158 A C 1.947 179.534 177.584 0.004 0.000 1.175 158 A CA 1.790 53.830 52.037 0.004 0.000 0.628 158 A CB -0.526 18.480 19.000 0.010 0.000 0.814 158 A HN 0.492 nan 8.150 nan 0.000 0.444 159 A N -2.123 120.701 122.820 0.006 0.000 2.169 159 A HA 0.403 4.723 4.320 0.000 0.000 0.212 159 A C 1.843 179.426 177.584 -0.002 0.000 1.153 159 A CA 1.281 53.320 52.037 0.004 0.000 0.756 159 A CB -0.739 18.266 19.000 0.008 0.000 0.813 159 A HN 1.857 nan 8.150 nan 0.000 0.471 160 G N -2.115 106.682 108.800 -0.005 0.000 2.175 160 G HA2 -0.074 3.886 3.960 0.000 0.000 0.244 160 G HA3 -0.074 3.886 3.960 0.000 0.000 0.244 160 G C 1.139 176.029 174.900 -0.016 0.000 0.982 160 G CA 0.878 45.972 45.100 -0.011 0.000 0.641 160 G HN 1.346 nan 8.290 nan 0.000 0.527 161 A N -0.635 122.178 122.820 -0.012 0.000 1.969 161 A HA 0.509 4.829 4.320 0.000 0.000 0.218 161 A C 1.148 178.720 177.584 -0.020 0.000 1.169 161 A CA 1.362 53.389 52.037 -0.017 0.000 0.635 161 A CB -0.015 18.982 19.000 -0.006 0.000 0.810 161 A HN 0.835 nan 8.150 nan 0.000 0.445 162 I N 0.533 121.095 120.570 -0.013 0.000 2.406 162 I HA 0.310 4.480 4.170 0.000 0.000 0.290 162 I C -0.986 175.124 176.117 -0.012 0.000 0.999 162 I CA -0.798 60.495 61.300 -0.012 0.000 1.124 162 I CB 2.119 40.116 38.000 -0.005 0.000 1.289 162 I HN -0.161 nan 8.210 nan 0.000 0.441 163 V N 5.482 125.387 119.914 -0.016 0.000 2.481 163 V HA 0.782 4.902 4.120 0.000 0.000 0.286 163 V C 0.770 176.859 176.094 -0.008 0.000 1.042 163 V CA 0.017 62.308 62.300 -0.015 0.000 0.928 163 V CB 0.840 32.650 31.823 -0.022 0.000 0.986 163 V HN 1.091 nan 8.190 nan 0.000 0.462 164 G N 6.236 115.032 108.800 -0.006 0.000 2.782 164 G HA2 -0.115 3.845 3.960 0.000 0.000 0.228 164 G HA3 -0.115 3.845 3.960 0.000 0.000 0.228 164 G C -2.910 171.993 174.900 0.005 0.000 1.372 164 G CA -0.848 44.251 45.100 -0.002 0.000 0.862 164 G HN 0.690 nan 8.290 nan 0.000 0.547 165 P HA 0.388 nan 4.420 nan 0.000 0.268 165 P C 0.476 177.796 177.300 0.033 0.000 1.204 165 P CA -0.259 62.854 63.100 0.022 0.000 0.768 165 P CB 0.420 32.137 31.700 0.028 0.000 0.842 166 L N 3.269 124.511 121.223 0.030 0.000 2.426 166 L HA 0.157 4.497 4.340 0.000 0.000 0.271 166 L C 0.764 177.674 176.870 0.068 0.000 1.169 166 L CA 0.113 54.970 54.840 0.029 0.000 0.836 166 L CB 0.021 42.076 42.059 -0.006 0.000 1.112 166 L HN 0.519 nan 8.230 nan 0.000 0.465 167 H N 3.560 122.615 119.070 -0.025 0.000 2.646 167 H HA 0.537 5.093 4.556 0.000 0.000 0.328 167 H C -1.146 174.141 175.328 -0.068 0.000 0.998 167 H CA -0.412 55.615 56.048 -0.035 0.000 1.225 167 H CB 1.298 31.035 29.762 -0.042 0.000 1.457 167 H HN 0.462 nan 8.280 nan 0.000 0.505 168 I N 4.157 124.339 120.570 -0.645 0.000 2.474 168 I HA 0.318 4.488 4.170 0.000 0.000 0.294 168 I C -1.010 174.647 176.117 -0.765 0.000 1.005 168 I CA -0.729 60.235 61.300 -0.561 0.000 1.113 168 I CB 1.531 39.263 38.000 -0.447 0.000 1.289 168 I HN 0.661 nan 8.210 nan 0.000 0.436 169 Q N 6.249 125.737 119.800 -0.520 0.000 2.348 169 Q HA 0.392 4.732 4.340 0.000 0.000 0.265 169 Q C -1.826 173.976 176.000 -0.331 0.000 0.998 169 Q CA -0.706 54.862 55.803 -0.391 0.000 0.831 169 Q CB 1.000 29.626 28.738 -0.186 0.000 1.251 169 Q HN 0.523 nan 8.270 nan 0.000 0.456 170 F N 3.740 123.691 119.950 0.002 0.000 2.413 170 F HA 0.273 4.800 4.527 0.000 0.000 0.359 170 F C 0.196 176.028 175.800 0.054 0.000 1.122 170 F CA -0.545 57.468 58.000 0.022 0.000 1.160 170 F CB 0.340 39.441 39.000 0.169 0.000 1.146 170 F HN 0.223 nan 8.300 nan 0.000 0.514 174 I N 2.247 122.822 120.570 0.008 0.000 2.416 174 I HA 0.223 4.394 4.170 0.000 0.000 0.288 174 I C 0.753 176.852 176.117 -0.031 0.000 1.051 174 I CA -0.471 60.794 61.300 -0.059 0.000 1.375 174 I CB 1.397 39.302 38.000 -0.159 0.000 1.407 174 I HN -0.083 nan 8.210 nan 0.000 0.516 175 K N 6.725 127.100 120.400 -0.042 0.000 2.484 175 K HA -0.053 4.267 4.320 0.000 0.000 0.280 175 K C 0.370 176.984 176.600 0.023 0.000 1.013 175 K CA 0.364 56.649 56.287 -0.004 0.000 1.029 175 K CB 0.255 32.752 32.500 -0.004 0.000 0.902 175 K HN 0.736 nan 8.250 nan 0.000 0.481 176 N N -0.465 118.265 118.700 0.050 0.000 2.967 176 N HA -0.198 4.542 4.740 0.000 0.000 0.212 176 N C -0.638 174.942 175.510 0.117 0.000 0.884 176 N CA 1.507 54.605 53.050 0.079 0.000 1.030 176 N CB -1.224 37.318 38.487 0.090 0.000 1.018 176 N HN 0.621 nan 8.380 nan 0.000 0.596 180 V N 1.525 121.349 119.914 -0.151 0.000 2.450 180 V HA 0.294 4.414 4.120 0.000 0.000 0.281 180 V C -0.336 175.810 176.094 0.086 0.000 1.019 180 V CA 1.024 63.278 62.300 -0.077 0.000 1.062 180 V CB -0.482 31.147 31.823 -0.323 0.000 0.979 180 V HN 0.643 nan 8.190 nan 0.000 0.477 181 D N 5.059 125.572 120.400 0.188 0.000 2.891 181 D HA 0.225 4.865 4.640 0.000 0.000 0.224 181 D C 0.623 176.895 176.300 -0.046 0.000 1.321 181 D CA -0.650 53.403 54.000 0.088 0.000 0.929 181 D CB 1.942 42.714 40.800 -0.046 0.000 1.551 181 D HN 0.573 nan 8.370 nan 0.000 0.574 182 R N 2.605 122.902 120.500 -0.340 0.000 2.073 182 R HA -0.128 4.212 4.340 0.000 0.000 0.234 182 R C 1.519 177.536 176.300 -0.473 0.000 1.134 182 R CA 1.717 57.298 56.100 -0.866 0.000 0.952 182 R CB 0.032 29.707 30.300 -1.041 0.000 0.850 182 R HN 0.413 nan 8.270 nan 0.000 0.433 183 E N 0.185 120.201 120.200 -0.308 0.000 2.110 183 E HA -0.138 4.212 4.350 0.000 0.000 0.193 183 E C 2.041 178.508 176.600 -0.222 0.000 0.988 183 E CA 1.697 57.961 56.400 -0.227 0.000 0.804 183 E CB -0.446 29.150 29.700 -0.173 0.000 0.745 183 E HN 0.459 nan 8.360 nan 0.000 0.458 184 V N -0.470 119.278 119.914 -0.277 0.000 2.453 184 V HA -0.150 3.970 4.120 0.000 0.000 0.247 184 V C 2.384 178.109 176.094 -0.614 0.000 1.048 184 V CA 1.257 63.320 62.300 -0.394 0.000 1.049 184 V CB -0.791 30.762 31.823 -0.451 0.000 0.672 184 V HN 0.090 nan 8.190 nan 0.000 0.457 185 L N 1.235 122.156 121.223 -0.504 0.000 2.046 185 L HA -0.107 4.233 4.340 0.000 0.000 0.208 185 L C 2.553 179.182 176.870 -0.402 0.000 1.077 185 L CA 2.179 56.748 54.840 -0.452 0.000 0.747 185 L CB -0.892 41.071 42.059 -0.160 0.000 0.896 185 L HN 0.435 nan 8.230 nan 0.000 0.432 186 E N -1.351 118.669 120.200 -0.300 0.000 2.077 186 E HA -0.268 4.082 4.350 0.000 0.000 0.193 186 E C 2.046 178.546 176.600 -0.166 0.000 0.989 186 E CA 1.487 57.756 56.400 -0.219 0.000 0.800 186 E CB -0.310 29.287 29.700 -0.172 0.000 0.746 186 E HN 0.525 nan 8.360 nan 0.000 0.452 187 F N 0.419 120.209 119.950 -0.267 0.000 2.186 187 F HA -0.207 4.320 4.527 0.000 0.000 0.299 187 F C 1.902 177.608 175.800 -0.157 0.000 1.090 187 F CA 1.066 58.956 58.000 -0.183 0.000 1.307 187 F CB -0.094 38.815 39.000 -0.153 0.000 1.019 187 F HN 0.001 nan 8.300 nan 0.000 0.489 188 Y N 0.237 120.259 120.300 -0.463 0.000 2.097 188 Y HA -0.225 4.325 4.550 0.000 0.000 0.282 188 Y C 2.697 178.095 175.900 -0.837 0.000 1.152 188 Y CA 1.461 59.063 58.100 -0.829 0.000 1.136 188 Y CB -1.363 36.221 38.460 -1.460 0.000 0.975 188 Y HN -0.099 nan 8.280 nan 0.000 0.498 189 V N -0.020 119.527 119.914 -0.611 0.000 2.343 189 V HA -0.309 3.811 4.120 0.000 0.000 0.247 189 V C 2.214 178.126 176.094 -0.303 0.000 1.051 189 V CA 1.976 63.976 62.300 -0.500 0.000 1.036 189 V CB -0.795 30.736 31.823 -0.486 0.000 0.654 189 V HN 0.380 nan 8.190 nan 0.000 0.451 190 Q N -0.230 119.387 119.800 -0.305 0.000 2.084 190 Q HA -0.185 4.155 4.340 0.000 0.000 0.202 190 Q C 2.380 178.176 176.000 -0.340 0.000 0.978 190 Q CA 2.168 57.812 55.803 -0.265 0.000 0.844 190 Q CB -0.392 28.200 28.738 -0.242 0.000 0.898 190 Q HN 0.652 nan 8.270 nan 0.000 0.426 191 T N 1.344 115.579 114.554 -0.530 0.000 2.737 191 T HA -0.127 4.223 4.350 0.000 0.000 0.265 191 T C 1.754 176.222 174.700 -0.386 0.000 1.038 191 T CA 0.941 62.719 62.100 -0.537 0.000 1.144 191 T CB -0.258 68.188 68.868 -0.704 0.000 0.866 191 T HN 0.132 nan 8.240 nan 0.000 0.434 192 L N 1.397 122.437 121.223 -0.305 0.000 2.046 192 L HA 0.009 4.349 4.340 0.000 0.000 0.208 192 L C 2.345 179.142 176.870 -0.121 0.000 1.077 192 L CA 1.849 56.583 54.840 -0.176 0.000 0.747 192 L CB -0.457 41.580 42.059 -0.037 0.000 0.896 192 L HN 0.074 nan 8.230 nan 0.000 0.432 193 K N -0.661 119.674 120.400 -0.108 0.000 2.097 193 K HA -0.241 4.080 4.320 0.000 0.000 0.206 193 K C 2.422 178.979 176.600 -0.071 0.000 1.049 193 K CA 1.514 57.767 56.287 -0.056 0.000 0.933 193 K CB -0.114 32.362 32.500 -0.040 0.000 0.717 193 K HN 0.328 nan 8.250 nan 0.000 0.442 194 R N 0.461 120.892 120.500 -0.115 0.000 2.075 194 R HA -0.060 4.280 4.340 0.000 0.000 0.232 194 R C 2.173 178.418 176.300 -0.092 0.000 1.126 194 R CA 1.194 57.237 56.100 -0.096 0.000 0.963 194 R CB -0.089 30.143 30.300 -0.113 0.000 0.858 194 R HN 0.179 nan 8.270 nan 0.000 0.435 195 L N -1.067 120.070 121.223 -0.144 0.000 2.127 195 L HA 0.101 4.441 4.340 0.000 0.000 0.203 195 L C 0.962 177.781 176.870 -0.084 0.000 1.080 195 L CA 0.530 55.289 54.840 -0.134 0.000 0.768 195 L CB 0.161 42.072 42.059 -0.248 0.000 0.924 195 L HN 0.028 nan 8.230 nan 0.000 0.444 196 S N -1.012 114.642 115.700 -0.077 0.000 2.279 196 S HA 0.330 4.800 4.470 0.000 0.000 0.176 196 S C -2.007 172.586 174.600 -0.013 0.000 1.554 196 S CA -1.129 57.048 58.200 -0.039 0.000 1.242 196 S CB 0.795 63.971 63.200 -0.039 0.000 1.163 196 S HN -0.148 nan 8.310 nan 0.000 0.449 197 P HA -0.069 nan 4.420 nan 0.000 0.220 197 P C 0.745 178.065 177.300 0.032 0.000 1.148 197 P CA 0.965 64.071 63.100 0.010 0.000 0.803 197 P CB 0.040 31.744 31.700 0.006 0.000 0.782 198 D N -1.390 119.028 120.400 0.030 0.000 2.340 198 D HA 0.127 4.767 4.640 0.000 0.000 0.217 198 D C 0.497 176.833 176.300 0.059 0.000 1.081 198 D CA -0.290 53.734 54.000 0.041 0.000 0.842 198 D CB -0.615 40.202 40.800 0.028 0.000 0.934 198 D HN -0.010 nan 8.370 nan 0.000 0.511 199 A N 0.821 123.680 122.820 0.065 0.000 2.407 199 A HA 0.505 4.825 4.320 0.000 0.000 0.248 199 A C 0.728 178.404 177.584 0.152 0.000 1.082 199 A CA -0.103 51.985 52.037 0.085 0.000 0.785 199 A CB 0.199 19.231 19.000 0.054 0.000 1.020 199 A HN 0.319 nan 8.150 nan 0.000 0.489 200 T N -0.072 114.587 114.554 0.175 0.000 2.945 200 T HA 0.775 5.125 4.350 0.000 0.000 0.286 200 T C -0.393 174.419 174.700 0.186 0.000 1.025 200 T CA -0.652 61.595 62.100 0.245 0.000 1.039 200 T CB 1.288 70.332 68.868 0.294 0.000 1.068 200 T HN 1.225 nan 8.240 nan 0.000 0.497 201 W N -0.388 120.919 121.300 0.010 0.000 3.118 201 W HA 0.630 5.290 4.660 -0.000 0.000 0.328 201 W C -2.041 174.430 176.519 -0.079 0.000 1.239 201 W CA -1.145 55.996 57.345 -0.339 0.000 1.176 201 W CB 0.904 30.117 29.460 -0.412 0.000 1.433 201 W HN 0.665 nan 8.180 nan 0.000 0.562 202 T N 1.514 116.071 114.554 0.004 0.000 2.848 202 T HA 0.531 4.881 4.350 0.000 0.000 0.285 202 T C -0.056 174.811 174.700 0.278 0.000 0.995 202 T CA -0.441 61.725 62.100 0.109 0.000 0.970 202 T CB 1.735 70.702 68.868 0.164 0.000 0.976 202 T HN 0.714 nan 8.240 nan 0.000 0.441 203 G N 1.279 110.307 108.800 0.379 0.000 2.325 203 G HA2 0.612 4.572 3.960 0.000 0.000 0.298 203 G HA3 0.612 4.572 3.960 0.000 0.000 0.298 203 G C -0.680 174.352 174.900 0.220 0.000 1.134 203 G CA -0.608 44.757 45.100 0.441 0.000 0.876 203 G HN 0.936 nan 8.290 nan 0.000 0.452 204 A N 1.749 124.675 122.820 0.176 0.000 2.343 204 A HA 0.893 5.214 4.320 0.000 0.000 0.308 204 A C 0.215 177.851 177.584 0.087 0.000 1.092 204 A CA -0.201 51.890 52.037 0.091 0.000 0.751 204 A CB 1.724 20.743 19.000 0.032 0.000 1.203 204 A HN 1.315 nan 8.150 nan 0.000 0.452 205 G N 0.969 109.805 108.800 0.059 0.000 2.452 205 G HA2 0.578 4.538 3.960 0.000 0.000 0.324 205 G HA3 0.578 4.538 3.960 0.000 0.000 0.324 205 G C -1.022 173.914 174.900 0.061 0.000 1.214 205 G CA -0.424 44.714 45.100 0.063 0.000 0.947 205 G HN 0.516 nan 8.290 nan 0.000 0.478 206 I N 1.471 122.096 120.570 0.092 0.000 2.385 206 I HA 0.596 4.766 4.170 0.000 0.000 0.294 206 I C 1.224 177.378 176.117 0.062 0.000 0.988 206 I CA 1.191 62.529 61.300 0.063 0.000 1.265 206 I CB 1.347 39.373 38.000 0.043 0.000 1.388 206 I HN 1.042 nan 8.210 nan 0.000 0.480 207 G N 5.496 114.291 108.800 -0.009 0.000 2.596 207 G HA2 -0.391 3.569 3.960 0.000 0.000 0.304 207 G HA3 -0.391 3.569 3.960 0.000 0.000 0.304 207 G C 1.258 176.074 174.900 -0.140 0.000 1.189 207 G CA 0.700 45.760 45.100 -0.066 0.000 0.986 207 G HN 0.705 nan 8.290 nan 0.000 0.548 208 R N 0.259 120.587 120.500 -0.286 0.000 2.152 208 R HA -0.075 4.265 4.340 0.000 0.000 0.232 208 R C 2.179 178.235 176.300 -0.407 0.000 1.117 208 R CA 1.877 57.755 56.100 -0.370 0.000 0.981 208 R CB -0.411 29.612 30.300 -0.462 0.000 0.870 208 R HN 0.759 nan 8.270 nan 0.000 0.451 209 H N -0.326 118.694 119.070 -0.083 0.000 2.547 209 H HA -0.028 4.528 4.556 -0.000 0.000 0.266 209 H C 1.478 176.728 175.328 -0.131 0.000 0.988 209 H CA 0.457 56.427 56.048 -0.130 0.000 1.147 209 H CB 0.213 29.909 29.762 -0.111 0.000 1.365 209 H HN 0.454 nan 8.280 nan 0.000 0.589 210 Q N 1.149 120.928 119.800 -0.036 0.000 2.020 210 Q HA -0.103 4.237 4.340 0.000 0.000 0.202 210 Q C 1.993 177.961 176.000 -0.053 0.000 0.982 210 Q CA 1.103 56.889 55.803 -0.029 0.000 0.838 210 Q CB 0.086 28.807 28.738 -0.028 0.000 0.899 210 Q HN 0.407 nan 8.270 nan 0.000 0.423 211 L N 0.312 121.491 121.223 -0.074 0.000 2.156 211 L HA -0.023 4.317 4.340 0.000 0.000 0.208 211 L C 1.350 178.138 176.870 -0.136 0.000 1.095 211 L CA 0.310 55.106 54.840 -0.072 0.000 0.770 211 L CB -0.343 41.686 42.059 -0.050 0.000 0.914 211 L HN 0.202 nan 8.230 nan 0.000 0.439 215 R N -0.528 119.913 120.500 -0.099 0.000 2.073 215 R HA -0.153 4.188 4.340 0.000 0.000 0.234 215 R C 1.821 178.075 176.300 -0.077 0.000 1.134 215 R CA 1.942 57.952 56.100 -0.151 0.000 0.952 215 R CB -0.268 30.048 30.300 0.026 0.000 0.850 215 R HN 0.684 nan 8.270 nan 0.000 0.433 216 W N 0.889 122.149 121.300 -0.067 0.000 2.388 216 W HA -0.099 4.561 4.660 -0.000 0.000 0.294 216 W C 2.642 179.194 176.519 0.055 0.000 1.212 216 W CA 1.210 58.556 57.345 0.000 0.000 1.271 216 W CB -1.253 28.247 29.460 0.066 0.000 1.126 216 W HN 0.185 nan 8.180 nan 0.000 0.535 217 S N 0.080 115.952 115.700 0.287 0.000 2.383 217 S HA -0.168 4.302 4.470 0.000 0.000 0.227 217 S C 1.997 176.537 174.600 -0.100 0.000 1.026 217 S CA 1.224 59.525 58.200 0.168 0.000 0.981 217 S CB -1.000 62.228 63.200 0.047 0.000 0.818 217 S HN 0.231 nan 8.310 nan 0.000 0.472 218 L N 1.240 122.353 121.223 -0.183 0.000 2.083 218 L HA -0.055 4.285 4.340 0.000 0.000 0.209 218 L C 2.932 179.664 176.870 -0.229 0.000 1.083 218 L CA 1.604 56.276 54.840 -0.280 0.000 0.752 218 L CB -0.491 41.293 42.059 -0.459 0.000 0.899 218 L HN 0.393 nan 8.230 nan 0.000 0.433 219 E N -0.098 119.974 120.200 -0.212 0.000 2.072 219 E HA -0.146 4.204 4.350 0.000 0.000 0.190 219 E C 1.996 178.623 176.600 0.044 0.000 0.982 219 E CA 0.918 57.288 56.400 -0.049 0.000 0.803 219 E CB 0.004 29.711 29.700 0.011 0.000 0.755 219 E HN 0.452 nan 8.360 nan 0.000 0.453 220 L N -0.368 120.930 121.223 0.126 0.000 2.591 220 L HA 0.187 4.527 4.340 0.000 0.000 0.228 220 L C 1.071 178.103 176.870 0.269 0.000 1.133 220 L CA 0.243 55.230 54.840 0.246 0.000 0.880 220 L CB 0.226 42.528 42.059 0.405 0.000 1.033 220 L HN 0.270 nan 8.230 nan 0.000 0.450 221 G N 0.022 108.841 108.800 0.032 0.000 2.149 221 G HA2 -0.195 3.765 3.960 0.000 0.000 0.235 221 G HA3 -0.195 3.765 3.960 0.000 0.000 0.235 221 G C 0.381 174.981 174.900 -0.501 0.000 1.018 221 G CA -0.097 44.928 45.100 -0.126 0.000 0.728 221 G HN 0.508 nan 8.290 nan 0.000 0.508 222 G N -1.495 106.759 108.800 -0.911 0.000 2.642 222 G HA2 0.695 4.655 3.960 0.000 0.000 0.291 222 G HA3 0.695 4.655 3.960 0.000 0.000 0.291 222 G C -0.397 173.752 174.900 -1.252 0.000 1.345 222 G CA -0.729 43.245 45.100 -1.876 0.000 1.043 222 G HN 0.354 nan 8.290 nan 0.000 0.528 223 H N -2.129 116.560 119.070 -0.636 0.000 2.676 223 H HA 0.476 5.032 4.556 0.000 0.000 0.352 223 H C -0.612 174.625 175.328 -0.152 0.000 1.193 223 H CA -0.395 55.490 56.048 -0.273 0.000 1.243 223 H CB 1.748 31.414 29.762 -0.160 0.000 1.751 223 H HN 0.436 nan 8.280 nan 0.000 0.567 224 C N 0.882 120.211 119.300 0.047 0.000 2.397 224 C HA 0.580 5.040 4.460 0.000 0.000 0.343 224 C C 0.518 175.540 174.990 0.052 0.000 1.188 224 C CA -0.674 58.364 59.018 0.034 0.000 1.992 224 C CB 1.441 29.189 27.740 0.013 0.000 2.358 224 C HN 0.741 nan 8.230 nan 0.000 0.518 225 R N 0.860 121.388 120.500 0.047 0.000 2.621 225 R HA 0.676 5.016 4.340 0.000 0.000 0.284 225 R C -0.788 175.531 176.300 0.031 0.000 0.998 225 R CA 0.100 56.224 56.100 0.041 0.000 0.895 225 R CB 2.003 32.323 30.300 0.033 0.000 1.195 225 R HN 0.877 nan 8.270 nan 0.000 0.450 226 T N 1.254 115.828 114.554 0.033 0.000 2.654 226 T HA 0.864 5.214 4.350 0.000 0.000 0.289 226 T C -1.028 173.693 174.700 0.036 0.000 1.062 226 T CA 0.136 62.252 62.100 0.026 0.000 1.041 226 T CB 1.584 70.464 68.868 0.021 0.000 1.417 226 T HN 1.005 nan 8.240 nan 0.000 0.510 227 G N -0.004 108.813 108.800 0.029 0.000 2.362 227 G HA2 0.056 4.016 3.960 0.000 0.000 0.656 227 G HA3 0.056 4.016 3.960 0.000 0.000 0.656 227 G C 0.228 175.141 174.900 0.021 0.000 1.376 227 G CA -0.294 44.827 45.100 0.035 0.000 0.971 227 G HN 0.836 nan 8.290 nan 0.000 0.636 228 L N 0.118 121.352 121.223 0.018 0.000 2.362 228 L HA 0.039 4.379 4.340 0.000 0.000 0.219 228 L C 2.658 179.524 176.870 -0.006 0.000 1.134 228 L CA 1.786 56.627 54.840 0.003 0.000 0.807 228 L CB -0.099 41.960 42.059 0.000 0.000 0.927 228 L HN 0.869 nan 8.230 nan 0.000 0.447 229 E N 0.384 120.586 120.200 0.003 0.000 2.110 229 E HA -0.241 4.109 4.350 0.000 0.000 0.193 229 E C 1.154 177.740 176.600 -0.022 0.000 0.988 229 E CA 1.627 58.015 56.400 -0.021 0.000 0.804 229 E CB 0.202 29.909 29.700 0.011 0.000 0.745 229 E HN 0.465 nan 8.360 nan 0.000 0.458 230 D N -0.478 119.919 120.400 -0.005 0.000 2.338 230 D HA 0.063 4.703 4.640 0.000 0.000 0.208 230 D C -0.086 176.206 176.300 -0.015 0.000 0.997 230 D CA 0.395 54.391 54.000 -0.007 0.000 0.880 230 D CB 0.302 41.105 40.800 0.005 0.000 0.980 230 D HN 0.044 nan 8.370 nan 0.000 0.509 231 N N -0.353 118.338 118.700 -0.016 0.000 2.493 231 N HA 0.059 4.799 4.740 0.000 0.000 0.279 231 N C 0.016 175.513 175.510 -0.021 0.000 1.082 231 N CA -0.390 52.646 53.050 -0.024 0.000 0.963 231 N CB 1.851 40.321 38.487 -0.030 0.000 1.627 231 N HN -0.213 nan 8.380 nan 0.000 0.499 232 V N -0.788 119.111 119.914 -0.024 0.000 3.650 232 V HA 0.579 4.699 4.120 0.000 0.000 0.271 232 V C 0.875 176.956 176.094 -0.020 0.000 1.281 232 V CA 0.766 63.054 62.300 -0.020 0.000 1.120 232 V CB -0.957 30.854 31.823 -0.020 0.000 0.856 232 V HN 0.689 nan 8.190 nan 0.000 0.443 233 R N 0.041 120.525 120.500 -0.026 0.000 2.460 233 R HA 0.778 5.118 4.340 0.000 0.000 0.303 233 R C 0.441 176.725 176.300 -0.027 0.000 0.968 233 R CA -0.062 56.022 56.100 -0.027 0.000 0.889 233 R CB 1.048 31.328 30.300 -0.034 0.000 1.123 233 R HN 0.242 nan 8.270 nan 0.000 0.455 234 L N 0.383 121.594 121.223 -0.021 0.000 2.109 234 L HA 0.112 4.452 4.340 0.000 0.000 0.207 234 L C 0.139 176.994 176.870 -0.024 0.000 1.086 234 L CA 2.584 57.413 54.840 -0.019 0.000 0.760 234 L CB 0.062 42.113 42.059 -0.014 0.000 0.910 234 L HN 1.037 nan 8.230 nan 0.000 0.437 235 D N -4.961 115.424 120.400 -0.026 0.000 2.752 235 D HA 0.334 4.974 4.640 0.000 0.000 0.313 235 D C 0.766 177.047 176.300 -0.032 0.000 1.225 235 D CA 0.013 53.995 54.000 -0.029 0.000 0.976 235 D CB 0.565 41.352 40.800 -0.022 0.000 1.443 235 D HN -0.251 nan 8.370 nan 0.000 0.515 236 K N -0.307 120.074 120.400 -0.033 0.000 2.211 236 K HA -0.098 4.222 4.320 0.000 0.000 0.204 236 K C 1.277 177.862 176.600 -0.025 0.000 1.047 236 K CA 1.833 58.101 56.287 -0.032 0.000 0.935 236 K CB -1.109 31.373 32.500 -0.030 0.000 0.728 236 K HN 0.502 nan 8.250 nan 0.000 0.452 237 N N -0.607 118.081 118.700 -0.020 0.000 2.294 237 N HA 0.029 4.769 4.740 0.000 0.000 0.186 237 N C -0.296 175.205 175.510 -0.015 0.000 1.107 237 N CA 0.533 53.573 53.050 -0.016 0.000 0.884 237 N CB 1.096 39.575 38.487 -0.013 0.000 1.030 237 N HN 0.412 nan 8.380 nan 0.000 0.482 238 T N 1.156 115.701 114.554 -0.016 0.000 2.841 238 T HA 0.483 4.833 4.350 0.000 0.000 0.283 238 T C 0.231 174.921 174.700 -0.016 0.000 1.000 238 T CA -0.581 61.510 62.100 -0.014 0.000 0.977 238 T CB 2.213 71.074 68.868 -0.013 0.000 0.979 238 T HN -0.119 nan 8.240 nan 0.000 0.446 239 L N 2.104 123.318 121.223 -0.014 0.000 2.395 239 L HA 0.567 4.908 4.340 0.000 0.000 0.269 239 L C 0.915 177.777 176.870 -0.012 0.000 1.133 239 L CA -0.910 53.922 54.840 -0.014 0.000 0.812 239 L CB 0.557 42.609 42.059 -0.013 0.000 1.125 239 L HN 0.774 nan 8.230 nan 0.000 0.452 240 A N 4.494 127.307 122.820 -0.012 0.000 2.454 240 A HA 0.288 4.608 4.320 0.000 0.000 0.260 240 A C -1.495 176.085 177.584 -0.006 0.000 1.106 240 A CA -1.037 50.995 52.037 -0.009 0.000 0.780 240 A CB -0.103 18.892 19.000 -0.008 0.000 1.044 240 A HN 0.613 nan 8.150 nan 0.000 0.498 241 P HA -0.012 nan 4.420 nan 0.000 0.229 241 P C 0.188 177.487 177.300 -0.002 0.000 1.160 241 P CA 1.326 64.423 63.100 -0.004 0.000 0.777 241 P CB 0.061 31.759 31.700 -0.004 0.000 0.814 242 S N -2.823 112.877 115.700 0.000 0.000 2.636 242 S HA 0.277 4.747 4.470 0.000 0.000 0.266 242 S C 0.518 175.123 174.600 0.008 0.000 1.147 242 S CA -0.847 57.355 58.200 0.004 0.000 0.815 242 S CB 0.173 63.376 63.200 0.006 0.000 1.119 242 S HN -0.254 nan 8.310 nan 0.000 0.470 243 N N 0.599 119.308 118.700 0.014 0.000 2.244 243 N HA -0.017 4.723 4.740 0.000 0.000 0.183 243 N C 1.953 177.478 175.510 0.025 0.000 1.016 243 N CA 1.429 54.492 53.050 0.022 0.000 0.866 243 N CB -0.687 37.819 38.487 0.032 0.000 0.980 243 N HN 0.773 nan 8.380 nan 0.000 0.430 244 A N 1.162 123.996 122.820 0.024 0.000 1.933 244 A HA -0.021 4.300 4.320 0.000 0.000 0.218 244 A C 2.365 179.957 177.584 0.013 0.000 1.175 244 A CA 1.782 53.832 52.037 0.022 0.000 0.628 244 A CB -0.598 18.415 19.000 0.021 0.000 0.814 244 A HN 0.313 nan 8.150 nan 0.000 0.444 245 A N -0.368 122.458 122.820 0.009 0.000 1.930 245 A HA 0.009 4.329 4.320 0.000 0.000 0.217 245 A C 2.129 179.716 177.584 0.005 0.000 1.175 245 A CA 1.419 53.459 52.037 0.005 0.000 0.627 245 A CB -0.501 18.500 19.000 0.002 0.000 0.815 245 A HN 0.477 nan 8.150 nan 0.000 0.443 246 L N -0.699 120.528 121.223 0.007 0.000 2.109 246 L HA -0.105 4.235 4.340 0.000 0.000 0.207 246 L C 2.438 179.315 176.870 0.012 0.000 1.086 246 L CA 0.682 55.527 54.840 0.007 0.000 0.760 246 L CB -0.448 41.616 42.059 0.008 0.000 0.910 246 L HN 0.223 nan 8.230 nan 0.000 0.437 247 V N -0.178 119.746 119.914 0.016 0.000 2.407 247 V HA -0.257 3.863 4.120 0.000 0.000 0.248 247 V C 2.613 178.713 176.094 0.011 0.000 1.055 247 V CA 1.610 63.920 62.300 0.018 0.000 1.049 247 V CB -0.631 31.206 31.823 0.023 0.000 0.662 247 V HN 0.400 nan 8.190 nan 0.000 0.455 248 R N -0.400 120.104 120.500 0.007 0.000 2.091 248 R HA -0.199 4.142 4.340 0.000 0.000 0.238 248 R C 2.454 178.759 176.300 0.008 0.000 1.136 248 R CA 1.663 57.765 56.100 0.004 0.000 0.959 248 R CB -0.317 29.983 30.300 0.001 0.000 0.856 248 R HN 0.622 nan 8.270 nan 0.000 0.437 249 Q N -0.097 119.708 119.800 0.009 0.000 2.061 249 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 249 Q C 2.199 178.213 176.000 0.022 0.000 0.984 249 Q CA 1.704 57.514 55.803 0.012 0.000 0.846 249 Q CB -0.061 28.681 28.738 0.006 0.000 0.902 249 Q HN 0.190 nan 8.270 nan 0.000 0.421 250 V N 0.766 120.693 119.914 0.021 0.000 2.358 250 V HA -0.238 3.882 4.120 0.000 0.000 0.246 250 V C 2.246 178.361 176.094 0.035 0.000 1.047 250 V CA 1.665 63.983 62.300 0.029 0.000 1.035 250 V CB -0.935 30.901 31.823 0.022 0.000 0.658 250 V HN 0.382 nan 8.190 nan 0.000 0.452 251 A N -0.304 122.529 122.820 0.023 0.000 1.933 251 A HA -0.252 4.068 4.320 0.000 0.000 0.218 251 A C 2.171 179.771 177.584 0.026 0.000 1.175 251 A CA 1.927 53.975 52.037 0.018 0.000 0.628 251 A CB -0.436 18.565 19.000 0.002 0.000 0.814 251 A HN 0.627 nan 8.150 nan 0.000 0.444 252 E N -0.267 119.949 120.200 0.026 0.000 2.106 252 E HA -0.108 4.242 4.350 0.000 0.000 0.192 252 E C 1.906 178.536 176.600 0.050 0.000 0.984 252 E CA 1.006 57.422 56.400 0.026 0.000 0.806 252 E CB -0.246 29.464 29.700 0.017 0.000 0.750 252 E HN 0.632 nan 8.360 nan 0.000 0.458 253 L N 0.336 121.609 121.223 0.085 0.000 2.093 253 L HA -0.210 4.130 4.340 0.000 0.000 0.208 253 L C 2.547 179.562 176.870 0.241 0.000 1.085 253 L CA 0.611 55.558 54.840 0.179 0.000 0.755 253 L CB -0.387 41.789 42.059 0.196 0.000 0.904 253 L HN 0.326 nan 8.230 nan 0.000 0.435 254 C N 0.246 119.629 119.300 0.138 0.000 2.413 254 C HA -0.195 4.265 4.460 0.000 0.000 0.276 254 C C 3.251 178.305 174.990 0.106 0.000 1.236 254 C CA 1.394 60.482 59.018 0.117 0.000 1.735 254 C CB -1.177 26.598 27.740 0.058 0.000 2.031 254 C HN 0.665 nan 8.230 nan 0.000 0.474 255 E N 0.405 120.643 120.200 0.063 0.000 2.106 255 E HA -0.250 4.100 4.350 0.000 0.000 0.192 255 E C 1.789 178.396 176.600 0.012 0.000 0.984 255 E CA 1.393 57.812 56.400 0.031 0.000 0.806 255 E CB -0.727 28.981 29.700 0.012 0.000 0.750 255 E HN 0.830 nan 8.360 nan 0.000 0.458 256 E N -1.402 118.796 120.200 -0.005 0.000 2.110 256 E HA -0.144 4.206 4.350 0.000 0.000 0.193 256 E C 1.258 177.721 176.600 -0.228 0.000 0.988 256 E CA 1.160 57.482 56.400 -0.129 0.000 0.804 256 E CB -0.176 29.413 29.700 -0.184 0.000 0.745 256 E HN 0.726 nan 8.360 nan 0.000 0.458 257 Y N -0.703 119.606 120.300 0.015 0.000 2.461 257 Y HA 0.251 4.801 4.550 0.000 0.000 0.277 257 Y C 1.306 177.212 175.900 0.010 0.000 1.182 257 Y CA 0.441 58.552 58.100 0.018 0.000 1.276 257 Y CB 0.943 39.418 38.460 0.024 0.000 1.087 257 Y HN 0.204 nan 8.280 nan 0.000 0.519 258 G N 1.118 109.973 108.800 0.093 0.000 2.160 258 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 258 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 258 G C 0.152 175.088 174.900 0.060 0.000 1.008 258 G CA -0.232 44.903 45.100 0.058 0.000 0.724 258 G HN 0.357 nan 8.290 nan 0.000 0.514 259 R N 0.866 121.411 120.500 0.074 0.000 2.343 259 R HA 0.438 4.778 4.340 0.000 0.000 0.320 259 R C -2.381 173.940 176.300 0.035 0.000 0.956 259 R CA -1.865 54.262 56.100 0.046 0.000 0.836 259 R CB 2.101 32.421 30.300 0.035 0.000 1.151 259 R HN 0.139 nan 8.270 nan 0.000 0.450 260 P HA 0.021 nan 4.420 nan 0.000 0.275 260 P C -0.159 177.149 177.300 0.014 0.000 1.228 260 P CA -0.300 62.809 63.100 0.015 0.000 0.786 260 P CB 0.848 32.553 31.700 0.009 0.000 0.927 261 V N 2.575 122.492 119.914 0.005 0.000 2.446 261 V HA 0.151 4.271 4.120 0.000 0.000 0.276 261 V C 1.190 177.278 176.094 -0.009 0.000 1.030 261 V CA -0.128 62.172 62.300 -0.001 0.000 1.033 261 V CB -0.244 31.571 31.823 -0.014 0.000 0.993 261 V HN 0.720 nan 8.190 nan 0.000 0.477 262 A N 5.054 127.873 122.820 -0.001 0.000 2.511 262 A HA 0.462 4.782 4.320 0.000 0.000 0.242 262 A C 0.929 178.497 177.584 -0.027 0.000 1.069 262 A CA 0.255 52.287 52.037 -0.009 0.000 0.763 262 A CB 0.028 19.022 19.000 -0.010 0.000 1.001 262 A HN 1.014 nan 8.150 nan 0.000 0.498 263 T N -0.444 114.094 114.554 -0.026 0.000 2.754 263 T HA 0.492 4.842 4.350 0.000 0.000 0.286 263 T C 1.433 176.133 174.700 -0.001 0.000 0.997 263 T CA -0.020 62.062 62.100 -0.030 0.000 0.982 263 T CB 0.879 69.733 68.868 -0.023 0.000 1.027 263 T HN 1.221 nan 8.240 nan 0.000 0.529 264 A N 0.666 123.511 122.820 0.041 0.000 1.902 264 A HA 0.163 4.483 4.320 0.000 0.000 0.217 264 A C 2.655 180.263 177.584 0.040 0.000 1.181 264 A CA 1.903 53.998 52.037 0.095 0.000 0.623 264 A CB -1.595 17.532 19.000 0.211 0.000 0.818 264 A HN 1.220 nan 8.150 nan 0.000 0.443 265 A N -0.856 121.981 122.820 0.028 0.000 1.898 265 A HA -0.191 4.129 4.320 0.000 0.000 0.216 265 A C 2.135 179.714 177.584 -0.007 0.000 1.181 265 A CA 1.628 53.671 52.037 0.009 0.000 0.620 265 A CB -0.542 18.464 19.000 0.010 0.000 0.819 265 A HN 0.648 nan 8.150 nan 0.000 0.442 266 Q N -0.705 119.089 119.800 -0.010 0.000 2.079 266 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 266 Q C 2.440 178.415 176.000 -0.042 0.000 0.974 266 Q CA 1.271 57.062 55.803 -0.019 0.000 0.840 266 Q CB -0.373 28.357 28.738 -0.014 0.000 0.898 266 Q HN 0.680 nan 8.270 nan 0.000 0.430 267 A N 1.325 124.114 122.820 -0.051 0.000 1.902 267 A HA -0.212 4.108 4.320 0.000 0.000 0.217 267 A C 1.993 179.514 177.584 -0.105 0.000 1.181 267 A CA 1.374 53.352 52.037 -0.099 0.000 0.623 267 A CB -0.392 18.561 19.000 -0.079 0.000 0.818 267 A HN 0.214 nan 8.150 nan 0.000 0.443 268 R N -0.920 119.542 120.500 -0.062 0.000 2.092 268 R HA -0.077 4.263 4.340 0.000 0.000 0.231 268 R C 2.337 178.605 176.300 -0.054 0.000 1.119 268 R CA 1.322 57.388 56.100 -0.057 0.000 0.970 268 R CB -0.307 29.974 30.300 -0.032 0.000 0.864 268 R HN 0.612 nan 8.270 nan 0.000 0.440 269 E N 0.977 121.151 120.200 -0.043 0.000 2.072 269 E HA -0.066 4.284 4.350 0.000 0.000 0.191 269 E C 1.035 177.611 176.600 -0.040 0.000 0.985 269 E CA 0.607 56.988 56.400 -0.033 0.000 0.801 269 E CB -0.194 29.493 29.700 -0.021 0.000 0.750 269 E HN 0.239 nan 8.360 nan 0.000 0.452 273 L N 0.000 121.199 121.223 -0.039 0.000 2.949 273 L HA 0.000 4.340 4.340 0.000 0.000 0.249 273 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 273 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 273 L HN 0.000 nan 8.230 nan 0.000 0.502