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 1ga7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPDNLPVT FGKNDVEIIA RETLYRGFFS LDLYRFRHRL FNGQMSHEVR DATA SEQUENCE REIFERGHAA VLLPFDPVRD EVVLIEQIRI AAYDTSETPW LLEMVAGMIE DATA SEQUENCE EGESVEDVAR REAIEEAGLI VKRTKPVLSF LASPGGTSER SSIMVGEVDA DATA SEQUENCE TTASXXXXXA DENEDIRVHV VSREQAYQWV EEGKIDNAAS VIALQWLQLH DATA SEQUENCE HQALKNEWA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.447 123.674 121.223 0.007 0.000 2.349 2 L HA 0.474 4.815 4.340 0.002 0.000 0.275 2 L C -0.281 176.594 176.870 0.009 0.000 1.115 2 L CA 0.479 55.324 54.840 0.007 0.000 0.820 2 L CB 0.972 43.035 42.059 0.007 0.000 1.135 2 L HN 0.516 nan 8.230 nan 0.000 0.445 3 K N 4.379 124.784 120.400 0.009 0.000 2.258 3 K HA 0.301 4.622 4.320 0.002 0.000 0.264 3 K C -2.066 174.541 176.600 0.011 0.000 1.007 3 K CA -1.403 54.890 56.287 0.010 0.000 0.941 3 K CB -0.106 32.399 32.500 0.009 0.000 0.966 3 K HN 0.453 nan 8.250 nan 0.000 0.480 4 P HA 0.053 nan 4.420 nan 0.000 0.275 4 P C -0.907 176.402 177.300 0.015 0.000 1.228 4 P CA -0.226 62.883 63.100 0.016 0.000 0.786 4 P CB 0.474 32.186 31.700 0.020 0.000 0.927 5 D N 1.215 121.624 120.400 0.015 0.000 2.362 5 D HA 0.037 4.679 4.640 0.002 0.000 0.238 5 D C 0.275 176.584 176.300 0.015 0.000 1.212 5 D CA 0.411 54.419 54.000 0.014 0.000 0.902 5 D CB 0.329 41.138 40.800 0.014 0.000 1.180 5 D HN 0.313 nan 8.370 nan 0.000 0.445 6 N N 0.547 119.254 118.700 0.012 0.000 2.515 6 N HA 0.386 5.128 4.740 0.002 0.000 0.279 6 N C -0.441 175.077 175.510 0.013 0.000 1.164 6 N CA -0.194 52.862 53.050 0.011 0.000 0.982 6 N CB 1.349 39.841 38.487 0.008 0.000 1.170 6 N HN 0.245 nan 8.380 nan 0.000 0.474 7 L N 1.747 122.977 121.223 0.011 0.000 2.464 7 L HA 0.356 4.698 4.340 0.002 0.000 0.266 7 L C -1.570 175.305 176.870 0.008 0.000 0.965 7 L CA -1.277 53.572 54.840 0.015 0.000 0.833 7 L CB 2.686 44.758 42.059 0.022 0.000 1.296 7 L HN 0.386 nan 8.230 nan 0.000 0.405 8 P HA 0.072 nan 4.420 nan 0.000 0.249 8 P C 0.123 177.427 177.300 0.007 0.000 1.229 8 P CA 0.301 63.406 63.100 0.007 0.000 0.788 8 P CB 1.121 32.830 31.700 0.013 0.000 1.072 9 V N -0.340 119.583 119.914 0.014 0.000 3.166 9 V HA 0.222 4.343 4.120 0.002 0.000 0.317 9 V C 1.503 177.590 176.094 -0.011 0.000 1.136 9 V CA -0.151 62.165 62.300 0.026 0.000 1.035 9 V CB 1.925 33.787 31.823 0.064 0.000 1.110 9 V HN -0.113 nan 8.190 nan 0.000 0.450 10 T N 1.801 116.334 114.554 -0.036 0.000 2.937 10 T HA 0.228 4.579 4.350 0.002 0.000 0.260 10 T C 0.058 174.522 174.700 -0.393 0.000 1.051 10 T CA 1.181 63.128 62.100 -0.255 0.000 1.141 10 T CB -0.133 68.499 68.868 -0.393 0.000 0.879 10 T HN 0.350 nan 8.240 nan 0.000 0.459 11 F N 0.093 120.100 119.950 0.095 0.000 2.561 11 F HA 0.669 5.197 4.527 0.001 0.000 0.321 11 F C 0.877 176.696 175.800 0.032 0.000 1.065 11 F CA -1.305 56.724 58.000 0.049 0.000 0.934 11 F CB 1.685 40.693 39.000 0.013 0.000 1.215 11 F HN 0.026 nan 8.300 nan 0.000 0.471 12 G N 0.499 109.448 108.800 0.248 0.000 2.887 12 G HA2 0.312 4.274 3.960 0.002 0.000 0.277 12 G HA3 0.312 4.274 3.960 0.002 0.000 0.277 12 G C 0.128 175.089 174.900 0.101 0.000 1.346 12 G CA -0.701 44.479 45.100 0.134 0.000 1.058 12 G HN 0.610 nan 8.290 nan 0.000 0.535 13 K N -0.318 120.119 120.400 0.063 0.000 2.280 13 K HA -0.069 4.253 4.320 0.002 0.000 0.202 13 K C 1.591 178.217 176.600 0.044 0.000 1.047 13 K CA 0.787 57.099 56.287 0.042 0.000 0.942 13 K CB 0.071 32.587 32.500 0.027 0.000 0.739 13 K HN 0.240 nan 8.250 nan 0.000 0.457 14 N N 1.099 119.831 118.700 0.053 0.000 2.515 14 N HA -0.066 4.675 4.740 0.002 0.000 0.185 14 N C 0.314 175.850 175.510 0.043 0.000 1.109 14 N CA 0.814 53.892 53.050 0.046 0.000 0.903 14 N CB 0.249 38.765 38.487 0.048 0.000 0.969 14 N HN 0.201 nan 8.380 nan 0.000 0.450 15 D N -0.190 120.237 120.400 0.045 0.000 2.349 15 D HA 0.052 4.694 4.640 0.002 0.000 0.214 15 D C 0.246 176.522 176.300 -0.041 0.000 1.063 15 D CA 0.175 54.164 54.000 -0.018 0.000 0.847 15 D CB 1.213 41.986 40.800 -0.046 0.000 0.933 15 D HN -0.037 nan 8.370 nan 0.000 0.513 16 V N 0.954 120.886 119.914 0.030 0.000 3.040 16 V HA 0.443 4.564 4.120 0.002 0.000 0.312 16 V C -1.731 174.419 176.094 0.095 0.000 1.115 16 V CA -0.786 61.577 62.300 0.105 0.000 0.998 16 V CB 2.757 34.673 31.823 0.155 0.000 1.042 16 V HN 0.103 nan 8.190 nan 0.000 0.433 17 E N 4.991 125.271 120.200 0.134 0.000 2.290 17 E HA 0.510 4.862 4.350 0.002 0.000 0.274 17 E C -1.546 175.149 176.600 0.158 0.000 0.889 17 E CA -0.838 55.621 56.400 0.099 0.000 0.760 17 E CB 2.164 31.897 29.700 0.055 0.000 1.206 17 E HN 0.612 nan 8.360 nan 0.000 0.419 18 I N 5.240 125.876 120.570 0.111 0.000 2.287 18 I HA 0.149 4.320 4.170 0.002 0.000 0.290 18 I C 1.244 177.405 176.117 0.073 0.000 1.069 18 I CA -0.460 60.914 61.300 0.123 0.000 1.237 18 I CB 0.373 38.388 38.000 0.024 0.000 1.418 18 I HN 0.682 nan 8.210 nan 0.000 0.481 19 I N 4.847 125.477 120.570 0.100 0.000 2.127 19 I HA -0.200 3.971 4.170 0.002 0.000 0.241 19 I C 1.273 177.405 176.117 0.026 0.000 1.075 19 I CA 1.314 62.646 61.300 0.053 0.000 1.334 19 I CB -0.154 37.879 38.000 0.056 0.000 1.040 19 I HN 0.729 nan 8.210 nan 0.000 0.405 20 A N -0.180 122.657 122.820 0.028 0.000 2.467 20 A HA 0.728 5.049 4.320 0.002 0.000 0.301 20 A C -0.925 176.633 177.584 -0.044 0.000 1.126 20 A CA -0.732 51.297 52.037 -0.013 0.000 0.632 20 A CB 1.072 20.073 19.000 0.001 0.000 1.331 20 A HN 0.142 nan 8.150 nan 0.000 0.482 21 R N 0.837 121.295 120.500 -0.069 0.000 2.734 21 R HA 0.292 4.633 4.340 0.002 0.000 0.268 21 R C -1.098 175.185 176.300 -0.030 0.000 1.785 21 R CA -0.343 55.698 56.100 -0.098 0.000 1.461 21 R CB 1.358 31.511 30.300 -0.244 0.000 1.308 21 R HN 0.824 nan 8.270 nan 0.000 0.586 22 E N 1.028 121.239 120.200 0.018 0.000 2.409 22 E HA 0.097 4.449 4.350 0.002 0.000 0.257 22 E C -0.201 176.422 176.600 0.039 0.000 1.150 22 E CA 0.281 56.697 56.400 0.027 0.000 0.942 22 E CB 0.679 30.404 29.700 0.041 0.000 0.979 22 E HN 0.135 nan 8.360 nan 0.000 0.447 23 T N 1.797 116.372 114.554 0.034 0.000 2.786 23 T HA 0.248 4.599 4.350 0.002 0.000 0.283 23 T C 1.016 175.752 174.700 0.061 0.000 0.992 23 T CA -0.527 61.600 62.100 0.045 0.000 0.954 23 T CB 0.615 69.491 68.868 0.015 0.000 0.934 23 T HN 0.325 nan 8.240 nan 0.000 0.440 24 L N 1.939 123.222 121.223 0.100 0.000 2.102 24 L HA 0.300 4.642 4.340 0.002 0.000 0.202 24 L C 0.374 177.352 176.870 0.180 0.000 1.076 24 L CA 0.793 55.708 54.840 0.124 0.000 0.761 24 L CB -0.026 42.114 42.059 0.135 0.000 0.921 24 L HN 0.596 nan 8.230 nan 0.000 0.444 25 Y N 0.232 120.554 120.300 0.036 0.000 2.609 25 Y HA 0.503 5.054 4.550 0.002 0.000 0.336 25 Y C -1.339 174.573 175.900 0.020 0.000 1.129 25 Y CA -1.584 56.529 58.100 0.022 0.000 1.040 25 Y CB 1.367 39.840 38.460 0.022 0.000 1.310 25 Y HN 0.023 nan 8.280 nan 0.000 0.460 26 R N 2.648 122.685 120.500 -0.772 0.000 2.510 26 R HA 0.811 5.153 4.340 0.002 0.000 0.287 26 R C -1.037 174.973 176.300 -0.482 0.000 1.084 26 R CA -0.628 55.234 56.100 -0.397 0.000 0.934 26 R CB 1.633 31.790 30.300 -0.237 0.000 1.201 26 R HN 0.839 nan 8.270 nan 0.000 0.431 27 G N 1.253 109.969 108.800 -0.141 0.000 3.259 27 G HA2 0.333 4.294 3.960 0.002 0.000 0.178 27 G HA3 0.333 4.294 3.960 0.002 0.000 0.178 27 G C -0.189 174.626 174.900 -0.142 0.000 1.129 27 G CA -0.795 44.185 45.100 -0.200 0.000 0.816 27 G HN 0.468 nan 8.290 nan 0.000 0.634 28 F N -0.880 119.084 119.950 0.023 0.000 2.710 28 F HA 0.520 5.048 4.527 0.002 0.000 0.298 28 F C 0.318 176.204 175.800 0.145 0.000 1.137 28 F CA -0.827 57.150 58.000 -0.039 0.000 1.444 28 F CB -0.226 38.643 39.000 -0.219 0.000 1.111 28 F HN -0.053 nan 8.300 nan 0.000 0.580 29 F N 0.663 120.600 119.950 -0.022 0.000 2.536 29 F HA 0.475 5.004 4.527 0.003 0.000 0.322 29 F C 0.025 175.818 175.800 -0.012 0.000 1.144 29 F CA -1.209 56.770 58.000 -0.034 0.000 0.924 29 F CB 1.714 40.743 39.000 0.048 0.000 1.181 29 F HN -0.299 nan 8.300 nan 0.000 0.438 30 S N 3.249 119.028 115.700 0.132 0.000 2.651 30 S HA 0.566 5.037 4.470 0.002 0.000 0.291 30 S C -1.070 173.641 174.600 0.185 0.000 1.141 30 S CA -0.625 57.666 58.200 0.151 0.000 1.027 30 S CB 2.188 65.429 63.200 0.068 0.000 1.043 30 S HN 0.442 nan 8.310 nan 0.000 0.530 31 L N 2.836 124.213 121.223 0.257 0.000 2.318 31 L HA 0.550 4.892 4.340 0.002 0.000 0.277 31 L C -1.169 175.815 176.870 0.191 0.000 1.008 31 L CA -0.255 54.741 54.840 0.260 0.000 0.846 31 L CB 0.678 42.898 42.059 0.268 0.000 1.220 31 L HN 0.442 nan 8.230 nan 0.000 0.423 32 D N 3.073 123.584 120.400 0.185 0.000 2.387 32 D HA 0.517 5.158 4.640 0.002 0.000 0.255 32 D C -1.054 175.389 176.300 0.238 0.000 1.081 32 D CA -0.026 54.086 54.000 0.187 0.000 0.994 32 D CB 2.034 42.954 40.800 0.199 0.000 1.127 32 D HN 0.411 nan 8.370 nan 0.000 0.513 33 L N 2.014 123.372 121.223 0.226 0.000 2.388 33 L HA 0.327 4.669 4.340 0.002 0.000 0.267 33 L C -1.508 175.549 176.870 0.313 0.000 0.995 33 L CA -0.484 54.504 54.840 0.247 0.000 0.864 33 L CB 0.339 42.490 42.059 0.155 0.000 1.216 33 L HN 0.328 nan 8.230 nan 0.000 0.430 34 Y N 4.050 124.410 120.300 0.101 0.000 2.359 34 Y HA 0.430 4.981 4.550 0.002 0.000 0.330 34 Y C 0.448 176.517 175.900 0.283 0.000 1.143 34 Y CA -0.554 57.627 58.100 0.135 0.000 1.318 34 Y CB 0.908 39.386 38.460 0.029 0.000 1.234 34 Y HN 0.430 nan 8.280 nan 0.000 0.522 35 R N 4.727 125.473 120.500 0.411 0.000 2.451 35 R HA 0.472 4.814 4.340 0.002 0.000 0.307 35 R C -1.487 175.055 176.300 0.404 0.000 0.965 35 R CA -0.507 55.785 56.100 0.319 0.000 0.865 35 R CB 1.008 31.397 30.300 0.149 0.000 1.174 35 R HN 0.638 nan 8.270 nan 0.000 0.455 36 F N -1.364 118.638 119.950 0.087 0.000 2.741 36 F HA 0.666 5.194 4.527 0.002 0.000 0.313 36 F C -1.096 174.734 175.800 0.051 0.000 1.153 36 F CA -1.438 56.607 58.000 0.075 0.000 0.931 36 F CB 1.574 40.646 39.000 0.120 0.000 1.335 36 F HN 0.101 nan 8.300 nan 0.000 0.460 37 R N 0.026 120.529 120.500 0.005 0.000 2.837 37 R HA 0.676 5.018 4.340 0.002 0.000 0.271 37 R C -1.757 174.559 176.300 0.026 0.000 0.993 37 R CA -1.209 54.798 56.100 -0.155 0.000 0.931 37 R CB 2.400 32.622 30.300 -0.130 0.000 1.206 37 R HN 1.032 nan 8.270 nan 0.000 0.474 38 H N -1.730 117.281 119.070 -0.098 0.000 3.003 38 H HA 0.359 4.917 4.556 0.002 0.000 0.327 38 H C -1.161 174.006 175.328 -0.269 0.000 1.353 38 H CA -1.202 54.767 56.048 -0.131 0.000 1.142 38 H CB 0.769 30.500 29.762 -0.051 0.000 1.864 38 H HN 0.273 nan 8.280 nan 0.000 0.529 39 R N 1.057 121.396 120.500 -0.269 0.000 2.694 39 R HA 0.310 4.651 4.340 0.002 0.000 0.268 39 R C -0.273 175.754 176.300 -0.455 0.000 1.061 39 R CA -0.386 55.431 56.100 -0.473 0.000 1.133 39 R CB 0.542 30.341 30.300 -0.835 0.000 1.020 39 R HN 0.512 nan 8.270 nan 0.000 0.475 40 L N 1.191 122.237 121.223 -0.296 0.000 2.332 40 L HA 0.320 4.661 4.340 0.002 0.000 0.269 40 L C 1.132 177.999 176.870 -0.005 0.000 1.016 40 L CA -0.652 54.083 54.840 -0.176 0.000 0.809 40 L CB 0.642 42.670 42.059 -0.052 0.000 1.280 40 L HN 0.542 nan 8.230 nan 0.000 0.447 41 F N -0.111 120.028 119.950 0.315 0.000 2.546 41 F HA -0.116 4.412 4.527 0.002 0.000 0.298 41 F C 1.886 177.818 175.800 0.220 0.000 1.120 41 F CA 0.701 58.914 58.000 0.355 0.000 1.456 41 F CB -0.377 38.757 39.000 0.223 0.000 1.088 41 F HN 0.618 nan 8.300 nan 0.000 0.572 42 N N -0.229 118.647 118.700 0.292 0.000 2.383 42 N HA 0.158 4.900 4.740 0.002 0.000 0.192 42 N C 1.510 177.107 175.510 0.145 0.000 1.141 42 N CA 0.572 53.734 53.050 0.187 0.000 0.851 42 N CB 0.171 38.738 38.487 0.133 0.000 0.976 42 N HN 0.246 nan 8.380 nan 0.000 0.465 43 G N 0.068 108.973 108.800 0.176 0.000 2.179 43 G HA2 -0.294 3.667 3.960 0.002 0.000 0.260 43 G HA3 -0.294 3.667 3.960 0.002 0.000 0.260 43 G C -0.086 174.842 174.900 0.047 0.000 0.977 43 G CA 0.131 45.310 45.100 0.132 0.000 0.641 43 G HN 0.494 nan 8.290 nan 0.000 0.533 44 Q N -0.570 119.237 119.800 0.012 0.000 2.166 44 Q HA 0.757 5.098 4.340 0.002 0.000 0.226 44 Q C 0.397 176.332 176.000 -0.108 0.000 0.989 44 Q CA -0.712 55.067 55.803 -0.040 0.000 0.966 44 Q CB 0.843 29.562 28.738 -0.031 0.000 1.173 44 Q HN 0.421 nan 8.270 nan 0.000 0.509 45 M N 1.162 120.680 119.600 -0.136 0.000 2.238 45 M HA 0.258 4.739 4.480 0.002 0.000 0.350 45 M C -0.096 176.056 176.300 -0.246 0.000 1.138 45 M CA -0.623 54.559 55.300 -0.197 0.000 1.040 45 M CB 1.686 34.184 32.600 -0.168 0.000 1.639 45 M HN 0.636 nan 8.290 nan 0.000 0.451 46 S N 1.040 116.538 115.700 -0.338 0.000 2.585 46 S HA 0.266 4.738 4.470 0.002 0.000 0.273 46 S C -0.178 174.271 174.600 -0.253 0.000 1.339 46 S CA -0.477 57.526 58.200 -0.330 0.000 1.028 46 S CB 0.411 63.203 63.200 -0.680 0.000 0.906 46 S HN 0.638 nan 8.310 nan 0.000 0.528 47 H N 0.600 119.532 119.070 -0.229 0.000 2.598 47 H HA 0.302 4.860 4.556 0.003 0.000 0.371 47 H C 0.538 175.732 175.328 -0.224 0.000 1.468 47 H CA -0.119 55.824 56.048 -0.176 0.000 1.454 47 H CB 0.215 29.898 29.762 -0.130 0.000 1.579 47 H HN 0.869 nan 8.280 nan 0.000 0.611 48 E N 0.717 120.890 120.200 -0.045 0.000 2.376 48 E HA 0.222 4.573 4.350 0.002 0.000 0.266 48 E C -0.949 175.541 176.600 -0.182 0.000 1.009 48 E CA -0.378 55.945 56.400 -0.129 0.000 0.902 48 E CB 0.572 30.234 29.700 -0.063 0.000 0.972 48 E HN 0.280 nan 8.360 nan 0.000 0.439 49 V N 5.299 124.992 119.914 -0.369 0.000 2.555 49 V HA 0.526 4.647 4.120 0.002 0.000 0.302 49 V C -1.031 174.924 176.094 -0.231 0.000 1.038 49 V CA -0.679 61.395 62.300 -0.376 0.000 0.887 49 V CB 1.528 33.004 31.823 -0.579 0.000 0.991 49 V HN 0.776 nan 8.190 nan 0.000 0.434 50 R N 4.973 125.463 120.500 -0.016 0.000 2.514 50 R HA 0.767 5.109 4.340 0.002 0.000 0.301 50 R C -0.858 175.551 176.300 0.182 0.000 0.962 50 R CA -0.797 55.381 56.100 0.130 0.000 0.882 50 R CB 2.277 32.626 30.300 0.083 0.000 1.143 50 R HN 0.737 nan 8.270 nan 0.000 0.452 51 R N 1.146 121.799 120.500 0.255 0.000 2.548 51 R HA 0.154 4.495 4.340 0.002 0.000 0.280 51 R C -1.270 175.105 176.300 0.126 0.000 1.061 51 R CA -0.520 55.684 56.100 0.173 0.000 0.915 51 R CB 1.918 32.333 30.300 0.192 0.000 1.210 51 R HN 0.600 nan 8.270 nan 0.000 0.442 52 E N 4.182 124.431 120.200 0.083 0.000 2.223 52 E HA 0.247 4.599 4.350 0.002 0.000 0.282 52 E C -0.326 176.304 176.600 0.049 0.000 1.046 52 E CA -0.256 56.197 56.400 0.087 0.000 0.857 52 E CB 1.029 30.771 29.700 0.071 0.000 1.055 52 E HN 0.205 nan 8.360 nan 0.000 0.409 53 I N 3.561 124.177 120.570 0.076 0.000 2.406 53 I HA 0.168 4.339 4.170 0.002 0.000 0.290 53 I C -0.557 175.653 176.117 0.154 0.000 0.999 53 I CA -0.956 60.362 61.300 0.030 0.000 1.124 53 I CB 0.798 38.697 38.000 -0.169 0.000 1.289 53 I HN 0.503 nan 8.210 nan 0.000 0.441 54 F N 6.578 126.504 119.950 -0.039 0.000 2.434 54 F HA 0.242 4.771 4.527 0.002 0.000 0.358 54 F C 0.796 176.547 175.800 -0.082 0.000 1.136 54 F CA -0.331 57.642 58.000 -0.045 0.000 1.157 54 F CB 0.258 39.218 39.000 -0.066 0.000 1.167 54 F HN 0.346 nan 8.300 nan 0.000 0.539 55 E N 6.642 126.663 120.200 -0.297 0.000 2.105 55 E HA 0.097 4.449 4.350 0.002 0.000 0.285 55 E C 0.658 176.801 176.600 -0.760 0.000 1.055 55 E CA -0.025 56.159 56.400 -0.359 0.000 0.843 55 E CB 0.981 30.599 29.700 -0.137 0.000 1.067 55 E HN 0.730 nan 8.360 nan 0.000 0.398 56 R N 1.873 121.842 120.500 -0.886 0.000 2.476 56 R HA 0.175 4.517 4.340 0.002 0.000 0.276 56 R C 0.556 176.367 176.300 -0.815 0.000 0.941 56 R CA 0.600 55.958 56.100 -1.236 0.000 1.088 56 R CB 0.408 29.942 30.300 -1.275 0.000 1.216 56 R HN 0.726 nan 8.270 nan 0.000 0.533 57 G N 0.411 108.818 108.800 -0.655 0.000 2.698 57 G HA2 -0.204 3.758 3.960 0.002 0.000 0.225 57 G HA3 -0.204 3.758 3.960 0.002 0.000 0.225 57 G C -1.358 173.019 174.900 -0.871 0.000 1.345 57 G CA -0.612 44.158 45.100 -0.549 0.000 0.871 57 G HN 0.371 nan 8.290 nan 0.000 0.540 58 H N -0.591 118.417 119.070 -0.103 0.000 2.768 58 H HA 0.758 5.316 4.556 0.003 0.000 0.371 58 H C 0.558 175.837 175.328 -0.082 0.000 1.151 58 H CA 0.150 56.132 56.048 -0.109 0.000 1.165 58 H CB 1.683 31.384 29.762 -0.100 0.000 1.722 58 H HN 1.207 nan 8.280 nan 0.000 0.543 59 A N 0.990 123.818 122.820 0.012 0.000 2.313 59 A HA 0.827 5.149 4.320 0.002 0.000 0.323 59 A C -0.716 176.860 177.584 -0.014 0.000 1.133 59 A CA -0.357 51.675 52.037 -0.008 0.000 0.847 59 A CB 1.134 20.121 19.000 -0.023 0.000 1.308 59 A HN 0.726 nan 8.150 nan 0.000 0.475 60 A N 0.364 123.185 122.820 0.001 0.000 2.340 60 A HA 0.615 4.936 4.320 0.002 0.000 0.297 60 A C -0.942 176.654 177.584 0.021 0.000 1.195 60 A CA -0.356 51.684 52.037 0.004 0.000 0.769 60 A CB 0.724 19.729 19.000 0.009 0.000 1.163 60 A HN 0.994 nan 8.150 nan 0.000 0.472 61 V N 2.852 122.783 119.914 0.027 0.000 2.581 61 V HA 0.654 4.775 4.120 0.002 0.000 0.303 61 V C -0.578 175.544 176.094 0.046 0.000 1.041 61 V CA -0.582 61.751 62.300 0.055 0.000 0.907 61 V CB 1.567 33.448 31.823 0.096 0.000 0.994 61 V HN 0.841 nan 8.190 nan 0.000 0.442 62 L N 5.148 126.406 121.223 0.059 0.000 2.409 62 L HA 0.659 5.000 4.340 0.002 0.000 0.272 62 L C -1.075 175.847 176.870 0.086 0.000 0.980 62 L CA -0.457 54.420 54.840 0.061 0.000 0.826 62 L CB 1.721 43.816 42.059 0.061 0.000 1.268 62 L HN 0.637 nan 8.230 nan 0.000 0.407 63 L N 7.880 129.159 121.223 0.092 0.000 2.268 63 L HA 0.637 4.978 4.340 0.002 0.000 0.289 63 L C -2.326 174.666 176.870 0.204 0.000 1.064 63 L CA -1.502 53.419 54.840 0.134 0.000 0.824 63 L CB 0.675 42.798 42.059 0.108 0.000 1.202 63 L HN 0.470 nan 8.230 nan 0.000 0.433 64 P HA 0.138 nan 4.420 nan 0.000 0.274 64 P C -1.450 176.048 177.300 0.331 0.000 1.291 64 P CA 0.230 63.459 63.100 0.215 0.000 0.815 64 P CB 0.030 31.824 31.700 0.156 0.000 0.897 65 F N 3.563 123.624 119.950 0.185 0.000 2.493 65 F HA 0.403 4.932 4.527 0.003 0.000 0.329 65 F C -0.511 175.419 175.800 0.217 0.000 1.126 65 F CA -1.289 56.849 58.000 0.230 0.000 0.937 65 F CB 1.426 40.628 39.000 0.338 0.000 1.146 65 F HN 0.094 nan 8.300 nan 0.000 0.442 66 D N 8.383 128.531 120.400 -0.420 0.000 2.454 66 D HA 0.328 4.969 4.640 0.002 0.000 0.225 66 D C -2.181 173.626 176.300 -0.822 0.000 1.081 66 D CA -2.230 51.514 54.000 -0.426 0.000 0.864 66 D CB 2.223 42.916 40.800 -0.178 0.000 1.040 66 D HN 0.222 nan 8.370 nan 0.000 0.517 67 P HA -0.132 nan 4.420 nan 0.000 0.214 67 P C 1.700 178.904 177.300 -0.159 0.000 1.162 67 P CA 0.522 63.356 63.100 -0.444 0.000 0.879 67 P CB 0.432 32.151 31.700 0.032 0.000 0.786 68 V N 0.049 119.906 119.914 -0.095 0.000 2.287 68 V HA -0.237 3.885 4.120 0.002 0.000 0.248 68 V C 2.300 178.370 176.094 -0.040 0.000 1.053 68 V CA 1.963 64.240 62.300 -0.038 0.000 1.027 68 V CB -1.099 30.706 31.823 -0.030 0.000 0.646 68 V HN 0.084 nan 8.190 nan 0.000 0.447 69 R N -0.489 119.968 120.500 -0.071 0.000 2.276 69 R HA 0.053 4.395 4.340 0.002 0.000 0.196 69 R C 0.861 177.143 176.300 -0.031 0.000 0.961 69 R CA 0.636 56.711 56.100 -0.042 0.000 1.024 69 R CB -0.097 30.180 30.300 -0.039 0.000 0.940 69 R HN 0.547 nan 8.270 nan 0.000 0.480 70 D N 1.474 121.829 120.400 -0.075 0.000 2.699 70 D HA -0.168 4.474 4.640 0.002 0.000 0.239 70 D C -1.076 175.277 176.300 0.088 0.000 1.136 70 D CA 0.927 54.940 54.000 0.023 0.000 0.668 70 D CB -0.856 39.996 40.800 0.087 0.000 1.060 70 D HN 0.396 nan 8.370 nan 0.000 0.429 71 E N -1.170 119.050 120.200 0.034 0.000 2.281 71 E HA 0.726 5.077 4.350 0.002 0.000 0.262 71 E C -0.431 176.291 176.600 0.204 0.000 0.933 71 E CA -1.278 55.182 56.400 0.100 0.000 0.809 71 E CB 2.223 31.951 29.700 0.047 0.000 1.242 71 E HN -0.007 nan 8.360 nan 0.000 0.418 72 V N 1.243 121.281 119.914 0.207 0.000 2.823 72 V HA 0.333 4.454 4.120 0.002 0.000 0.312 72 V C -0.675 175.531 176.094 0.187 0.000 1.072 72 V CA -0.878 61.573 62.300 0.251 0.000 0.937 72 V CB 2.085 34.055 31.823 0.244 0.000 1.013 72 V HN 0.391 nan 8.190 nan 0.000 0.430 73 V N 5.322 125.346 119.914 0.185 0.000 2.370 73 V HA 0.503 4.624 4.120 0.002 0.000 0.283 73 V C -0.158 176.042 176.094 0.177 0.000 1.023 73 V CA -0.348 62.050 62.300 0.164 0.000 0.857 73 V CB 1.296 33.197 31.823 0.130 0.000 0.985 73 V HN 0.594 nan 8.190 nan 0.000 0.443 74 L N 4.861 126.208 121.223 0.206 0.000 2.332 74 L HA 0.668 5.009 4.340 0.002 0.000 0.269 74 L C -0.876 176.127 176.870 0.222 0.000 1.016 74 L CA -0.879 54.086 54.840 0.208 0.000 0.809 74 L CB 1.996 44.188 42.059 0.221 0.000 1.280 74 L HN 0.402 nan 8.230 nan 0.000 0.447 75 I N 0.937 121.622 120.570 0.192 0.000 2.436 75 I HA 0.235 4.407 4.170 0.002 0.000 0.289 75 I C -0.134 176.103 176.117 0.201 0.000 1.010 75 I CA -0.077 61.338 61.300 0.191 0.000 1.098 75 I CB 1.846 39.927 38.000 0.134 0.000 1.266 75 I HN 0.512 nan 8.210 nan 0.000 0.434 76 E N 6.704 127.069 120.200 0.275 0.000 2.216 76 E HA 0.568 4.920 4.350 0.002 0.000 0.279 76 E C -1.085 175.665 176.600 0.249 0.000 0.997 76 E CA -0.412 56.143 56.400 0.257 0.000 0.817 76 E CB 1.188 31.117 29.700 0.382 0.000 1.096 76 E HN 0.624 nan 8.360 nan 0.000 0.393 77 Q N 4.059 123.994 119.800 0.226 0.000 2.545 77 Q HA 0.258 4.600 4.340 0.002 0.000 0.273 77 Q C -1.751 174.194 176.000 -0.091 0.000 0.975 77 Q CA -0.671 55.207 55.803 0.124 0.000 0.876 77 Q CB 1.409 30.191 28.738 0.072 0.000 1.472 77 Q HN 0.776 nan 8.270 nan 0.000 0.389 78 I N 2.483 122.825 120.570 -0.380 0.000 2.519 78 I HA 0.401 4.573 4.170 0.002 0.000 0.287 78 I C -0.874 175.044 176.117 -0.332 0.000 1.047 78 I CA -0.408 60.463 61.300 -0.716 0.000 1.381 78 I CB 0.354 37.645 38.000 -1.181 0.000 1.417 78 I HN 0.554 nan 8.210 nan 0.000 0.540 79 R N 7.436 127.780 120.500 -0.260 0.000 2.607 79 R HA 0.180 4.521 4.340 0.002 0.000 0.278 79 R C 0.472 176.717 176.300 -0.091 0.000 1.637 79 R CA -0.578 55.453 56.100 -0.115 0.000 1.325 79 R CB 0.720 30.993 30.300 -0.045 0.000 1.211 79 R HN 0.747 nan 8.270 nan 0.000 0.565 80 I N 2.562 123.070 120.570 -0.102 0.000 2.229 80 I HA -0.349 3.822 4.170 0.002 0.000 0.250 80 I C 1.947 178.076 176.117 0.020 0.000 1.096 80 I CA 2.097 63.363 61.300 -0.056 0.000 1.358 80 I CB 0.045 37.991 38.000 -0.090 0.000 1.047 80 I HN 0.672 nan 8.210 nan 0.000 0.422 81 A N -0.059 122.771 122.820 0.016 0.000 2.084 81 A HA -0.095 4.226 4.320 0.002 0.000 0.221 81 A C 2.311 179.925 177.584 0.050 0.000 1.161 81 A CA 1.694 53.750 52.037 0.032 0.000 0.653 81 A CB -1.059 17.959 19.000 0.030 0.000 0.802 81 A HN 0.547 nan 8.150 nan 0.000 0.457 82 A N -2.336 120.514 122.820 0.050 0.000 2.251 82 A HA 0.212 4.533 4.320 0.002 0.000 0.209 82 A C 1.666 179.288 177.584 0.064 0.000 1.187 82 A CA 0.658 52.720 52.037 0.042 0.000 0.823 82 A CB -0.628 18.384 19.000 0.019 0.000 0.846 82 A HN 0.620 nan 8.150 nan 0.000 0.486 83 Y N 1.364 121.647 120.300 -0.028 0.000 2.081 83 Y HA -0.291 4.261 4.550 0.002 0.000 0.280 83 Y C 1.773 177.669 175.900 -0.007 0.000 1.163 83 Y CA 2.431 60.521 58.100 -0.017 0.000 1.135 83 Y CB 0.040 38.485 38.460 -0.025 0.000 0.970 83 Y HN 0.402 nan 8.280 nan 0.000 0.498 84 D N -1.198 119.304 120.400 0.169 0.000 2.219 84 D HA -0.100 4.541 4.640 0.002 0.000 0.205 84 D C 1.426 177.721 176.300 -0.008 0.000 0.970 84 D CA 1.806 55.852 54.000 0.077 0.000 0.851 84 D CB -0.241 40.618 40.800 0.099 0.000 0.943 84 D HN 0.507 nan 8.370 nan 0.000 0.488 85 T N -2.711 111.836 114.554 -0.012 0.000 3.296 85 T HA 0.385 4.736 4.350 0.002 0.000 0.285 85 T C 0.155 174.834 174.700 -0.036 0.000 1.014 85 T CA -0.534 61.552 62.100 -0.023 0.000 0.920 85 T CB 0.459 69.323 68.868 -0.008 0.000 1.143 85 T HN -0.239 nan 8.240 nan 0.000 0.522 86 S N 0.297 115.960 115.700 -0.061 0.000 2.588 86 S HA 0.455 4.927 4.470 0.002 0.000 0.275 86 S C 0.276 174.819 174.600 -0.095 0.000 1.130 86 S CA -0.742 57.423 58.200 -0.059 0.000 0.855 86 S CB 2.311 65.492 63.200 -0.032 0.000 1.116 86 S HN 0.073 nan 8.310 nan 0.000 0.472 87 E N 1.093 121.250 120.200 -0.072 0.000 2.347 87 E HA 0.077 4.428 4.350 0.002 0.000 0.196 87 E C -0.205 176.359 176.600 -0.059 0.000 1.008 87 E CA 0.855 57.208 56.400 -0.079 0.000 0.852 87 E CB 0.275 29.940 29.700 -0.058 0.000 0.783 87 E HN 0.621 nan 8.360 nan 0.000 0.505 88 T N 0.240 114.785 114.554 -0.016 0.000 3.097 88 T HA 0.170 4.521 4.350 0.002 0.000 0.332 88 T C -2.446 172.320 174.700 0.110 0.000 1.269 88 T CA -0.996 61.159 62.100 0.092 0.000 1.076 88 T CB 2.591 71.553 68.868 0.156 0.000 1.209 88 T HN -0.155 nan 8.240 nan 0.000 0.474 89 P HA 0.062 nan 4.420 nan 0.000 0.245 89 P C -0.267 176.968 177.300 -0.109 0.000 1.212 89 P CA 0.027 63.124 63.100 -0.005 0.000 0.774 89 P CB 0.375 32.050 31.700 -0.042 0.000 0.999 90 W N 1.210 122.519 121.300 0.015 0.000 2.357 90 W HA 0.280 4.942 4.660 0.003 0.000 0.317 90 W C -0.530 175.976 176.519 -0.023 0.000 1.101 90 W CA -0.100 57.249 57.345 0.005 0.000 1.380 90 W CB 0.943 30.404 29.460 0.000 0.000 1.266 90 W HN -0.160 nan 8.180 nan 0.000 0.419 91 L N 3.592 124.884 121.223 0.115 0.000 2.330 91 L HA 0.456 4.797 4.340 0.002 0.000 0.271 91 L C -0.209 176.696 176.870 0.059 0.000 1.013 91 L CA -1.239 53.636 54.840 0.060 0.000 0.816 91 L CB 0.788 42.866 42.059 0.032 0.000 1.287 91 L HN 0.059 nan 8.230 nan 0.000 0.435 92 L N 2.270 123.502 121.223 0.016 0.000 2.257 92 L HA 0.486 4.827 4.340 0.002 0.000 0.290 92 L C 0.128 177.037 176.870 0.065 0.000 1.044 92 L CA 0.143 54.995 54.840 0.019 0.000 0.810 92 L CB 0.424 42.459 42.059 -0.040 0.000 1.193 92 L HN 0.657 nan 8.230 nan 0.000 0.425 93 E N 2.765 123.020 120.200 0.092 0.000 2.450 93 E HA 0.596 4.947 4.350 0.002 0.000 0.272 93 E C -0.864 175.804 176.600 0.114 0.000 0.967 93 E CA -1.079 55.380 56.400 0.098 0.000 0.818 93 E CB 1.704 31.457 29.700 0.089 0.000 1.401 93 E HN 0.266 nan 8.360 nan 0.000 0.450 94 M N 0.678 120.344 119.600 0.110 0.000 2.369 94 M HA 0.319 4.800 4.480 0.002 0.000 0.291 94 M C -0.004 176.356 176.300 0.099 0.000 1.178 94 M CA -0.873 54.494 55.300 0.112 0.000 0.996 94 M CB 0.829 33.495 32.600 0.110 0.000 1.472 94 M HN 0.247 nan 8.290 nan 0.000 0.496 95 V N 1.537 121.506 119.914 0.093 0.000 2.439 95 V HA 0.470 4.591 4.120 0.002 0.000 0.271 95 V C 0.332 176.467 176.094 0.068 0.000 1.040 95 V CA -0.193 62.153 62.300 0.077 0.000 1.002 95 V CB 0.196 32.061 31.823 0.071 0.000 1.000 95 V HN 0.934 nan 8.190 nan 0.000 0.477 96 A N 4.158 127.015 122.820 0.062 0.000 2.485 96 A HA 1.062 5.383 4.320 0.002 0.000 0.292 96 A C -0.071 177.538 177.584 0.042 0.000 1.147 96 A CA -0.202 51.867 52.037 0.053 0.000 0.750 96 A CB 2.267 21.304 19.000 0.062 0.000 1.331 96 A HN 1.300 nan 8.150 nan 0.000 0.419 97 G N -0.693 108.128 108.800 0.034 0.000 2.556 97 G HA2 0.540 4.502 3.960 0.002 0.000 0.294 97 G HA3 0.540 4.502 3.960 0.002 0.000 0.294 97 G C -1.015 173.900 174.900 0.025 0.000 1.516 97 G CA -0.449 44.669 45.100 0.029 0.000 0.824 97 G HN 1.003 nan 8.290 nan 0.000 0.535 98 M N 1.553 121.170 119.600 0.027 0.000 2.217 98 M HA 0.549 5.030 4.480 0.002 0.000 0.354 98 M C -0.292 176.022 176.300 0.025 0.000 1.225 98 M CA -0.241 55.075 55.300 0.027 0.000 1.137 98 M CB 0.309 32.933 32.600 0.041 0.000 1.576 98 M HN 0.359 nan 8.290 nan 0.000 0.461 99 I N 4.688 125.275 120.570 0.028 0.000 2.365 99 I HA 0.285 4.456 4.170 0.002 0.000 0.291 99 I C -0.176 175.961 176.117 0.033 0.000 1.004 99 I CA -0.267 61.050 61.300 0.027 0.000 1.311 99 I CB 1.099 39.114 38.000 0.026 0.000 1.401 99 I HN 0.758 nan 8.210 nan 0.000 0.491 100 E N 3.855 124.070 120.200 0.024 0.000 2.428 100 E HA 0.333 4.685 4.350 0.002 0.000 0.259 100 E C -0.886 175.725 176.600 0.018 0.000 0.930 100 E CA -1.004 55.410 56.400 0.025 0.000 0.823 100 E CB 1.008 30.721 29.700 0.021 0.000 1.403 100 E HN 0.352 nan 8.360 nan 0.000 0.415 101 E N 0.387 120.596 120.200 0.016 0.000 2.568 101 E HA 0.000 4.352 4.350 0.002 0.000 0.262 101 E C 0.737 177.341 176.600 0.007 0.000 0.961 101 E CA 1.358 57.764 56.400 0.010 0.000 0.945 101 E CB 0.326 30.031 29.700 0.009 0.000 0.924 101 E HN 0.805 nan 8.360 nan 0.000 0.467 102 G N 3.219 112.022 108.800 0.004 0.000 2.155 102 G HA2 -0.324 3.637 3.960 0.002 0.000 0.257 102 G HA3 -0.324 3.637 3.960 0.002 0.000 0.257 102 G C 0.021 174.922 174.900 0.002 0.000 0.983 102 G CA 0.666 45.767 45.100 0.002 0.000 0.676 102 G HN 0.486 nan 8.290 nan 0.000 0.528 103 E N 0.403 120.605 120.200 0.003 0.000 2.199 103 E HA 0.548 4.900 4.350 0.002 0.000 0.269 103 E C 0.173 176.774 176.600 0.001 0.000 0.899 103 E CA -0.144 56.258 56.400 0.004 0.000 0.772 103 E CB 1.673 31.377 29.700 0.006 0.000 1.155 103 E HN 0.407 nan 8.360 nan 0.000 0.408 104 S N 0.860 116.560 115.700 0.000 0.000 2.617 104 S HA 0.189 4.661 4.470 0.002 0.000 0.283 104 S C 1.220 175.819 174.600 -0.001 0.000 1.189 104 S CA -0.837 57.362 58.200 -0.002 0.000 1.036 104 S CB 1.488 64.687 63.200 -0.002 0.000 1.014 104 S HN 0.297 nan 8.310 nan 0.000 0.522 105 V N 1.836 121.747 119.914 -0.006 0.000 2.278 105 V HA -0.229 3.893 4.120 0.002 0.000 0.251 105 V C 2.765 178.860 176.094 0.001 0.000 1.062 105 V CA 2.534 64.831 62.300 -0.005 0.000 1.038 105 V CB -1.204 30.610 31.823 -0.014 0.000 0.646 105 V HN 1.079 nan 8.190 nan 0.000 0.447 106 E N -0.269 119.933 120.200 0.002 0.000 2.153 106 E HA -0.255 4.097 4.350 0.002 0.000 0.194 106 E C 1.801 178.406 176.600 0.009 0.000 0.988 106 E CA 1.412 57.817 56.400 0.008 0.000 0.811 106 E CB -0.055 29.651 29.700 0.010 0.000 0.746 106 E HN 0.653 nan 8.360 nan 0.000 0.466 107 D N 0.067 120.471 120.400 0.006 0.000 2.084 107 D HA -0.135 4.506 4.640 0.002 0.000 0.196 107 D C 2.114 178.419 176.300 0.008 0.000 0.985 107 D CA 1.122 55.125 54.000 0.006 0.000 0.826 107 D CB -0.298 40.505 40.800 0.004 0.000 0.978 107 D HN 0.114 nan 8.370 nan 0.000 0.456 108 V N 1.831 121.750 119.914 0.009 0.000 2.332 108 V HA -0.258 3.864 4.120 0.002 0.000 0.248 108 V C 2.605 178.709 176.094 0.016 0.000 1.055 108 V CA 1.843 64.151 62.300 0.012 0.000 1.038 108 V CB -0.949 30.882 31.823 0.013 0.000 0.651 108 V HN 0.172 nan 8.190 nan 0.000 0.450 109 A N 0.088 122.918 122.820 0.017 0.000 1.892 109 A HA -0.275 4.046 4.320 0.002 0.000 0.218 109 A C 2.400 179.997 177.584 0.023 0.000 1.188 109 A CA 2.205 54.256 52.037 0.023 0.000 0.631 109 A CB -0.556 18.458 19.000 0.023 0.000 0.822 109 A HN 0.515 nan 8.150 nan 0.000 0.447 110 R N -1.336 119.174 120.500 0.016 0.000 2.092 110 R HA -0.075 4.266 4.340 0.002 0.000 0.231 110 R C 2.552 178.859 176.300 0.011 0.000 1.119 110 R CA 1.404 57.511 56.100 0.011 0.000 0.970 110 R CB -0.252 30.051 30.300 0.005 0.000 0.864 110 R HN 0.591 nan 8.270 nan 0.000 0.440 111 R N 0.898 121.404 120.500 0.011 0.000 2.057 111 R HA -0.100 4.242 4.340 0.002 0.000 0.229 111 R C 1.695 178.004 176.300 0.015 0.000 1.136 111 R CA 1.249 57.355 56.100 0.010 0.000 0.952 111 R CB 0.111 30.416 30.300 0.009 0.000 0.848 111 R HN 0.081 nan 8.270 nan 0.000 0.430 112 E N 0.395 120.607 120.200 0.019 0.000 2.265 112 E HA -0.147 4.204 4.350 0.002 0.000 0.196 112 E C 1.707 178.325 176.600 0.030 0.000 0.996 112 E CA 1.079 57.493 56.400 0.025 0.000 0.832 112 E CB -0.100 29.618 29.700 0.029 0.000 0.756 112 E HN 0.453 nan 8.360 nan 0.000 0.491 113 A N 0.789 123.627 122.820 0.029 0.000 2.015 113 A HA -0.077 4.244 4.320 0.002 0.000 0.219 113 A C 2.221 179.821 177.584 0.027 0.000 1.163 113 A CA 0.738 52.796 52.037 0.034 0.000 0.646 113 A CB -0.342 18.677 19.000 0.031 0.000 0.806 113 A HN 0.156 nan 8.150 nan 0.000 0.448 114 I N -0.216 120.366 120.570 0.019 0.000 2.400 114 I HA -0.153 4.018 4.170 0.002 0.000 0.248 114 I C 2.397 178.524 176.117 0.016 0.000 1.109 114 I CA 1.371 62.679 61.300 0.014 0.000 1.425 114 I CB -0.291 37.714 38.000 0.008 0.000 1.094 114 I HN 0.576 nan 8.210 nan 0.000 0.425 115 E N 1.022 121.233 120.200 0.017 0.000 2.442 115 E HA -0.073 4.279 4.350 0.002 0.000 0.195 115 E C 1.311 177.925 176.600 0.024 0.000 1.030 115 E CA 0.529 56.939 56.400 0.017 0.000 0.869 115 E CB 0.049 29.756 29.700 0.013 0.000 0.857 115 E HN 0.551 nan 8.360 nan 0.000 0.505 116 E N 0.374 120.593 120.200 0.031 0.000 2.290 116 E HA 0.178 4.529 4.350 0.002 0.000 0.199 116 E C 1.604 178.232 176.600 0.047 0.000 0.912 116 E CA 0.605 57.030 56.400 0.041 0.000 0.924 116 E CB 0.500 30.229 29.700 0.049 0.000 0.901 116 E HN 0.297 nan 8.360 nan 0.000 0.487 117 A N 0.372 123.219 122.820 0.045 0.000 2.259 117 A HA 0.403 4.724 4.320 0.002 0.000 0.213 117 A C 1.619 179.222 177.584 0.033 0.000 1.209 117 A CA 0.652 52.717 52.037 0.047 0.000 0.910 117 A CB 0.302 19.337 19.000 0.059 0.000 0.946 117 A HN 0.250 nan 8.150 nan 0.000 0.497 118 G N -0.277 108.539 108.800 0.025 0.000 2.198 118 G HA2 -0.222 3.739 3.960 0.002 0.000 0.260 118 G HA3 -0.222 3.739 3.960 0.002 0.000 0.260 118 G C 0.005 174.913 174.900 0.014 0.000 1.025 118 G CA 0.715 45.825 45.100 0.016 0.000 0.769 118 G HN 0.484 nan 8.290 nan 0.000 0.507 119 L N -0.556 120.678 121.223 0.018 0.000 2.344 119 L HA 0.684 5.026 4.340 0.002 0.000 0.272 119 L C 0.749 177.620 176.870 0.003 0.000 1.035 119 L CA -1.197 53.651 54.840 0.012 0.000 0.807 119 L CB 1.724 43.797 42.059 0.023 0.000 1.237 119 L HN 0.002 nan 8.230 nan 0.000 0.442 120 I N 2.258 122.822 120.570 -0.009 0.000 2.359 120 I HA 0.208 4.379 4.170 0.002 0.000 0.284 120 I C -0.354 175.742 176.117 -0.034 0.000 1.018 120 I CA -0.674 60.615 61.300 -0.019 0.000 1.173 120 I CB 1.702 39.688 38.000 -0.023 0.000 1.326 120 I HN 0.227 nan 8.210 nan 0.000 0.462 121 V N 7.885 127.781 119.914 -0.030 0.000 2.572 121 V HA 0.080 4.201 4.120 0.002 0.000 0.291 121 V C 0.805 176.850 176.094 -0.081 0.000 1.039 121 V CA 0.102 62.372 62.300 -0.050 0.000 1.055 121 V CB 0.680 32.489 31.823 -0.022 0.000 0.969 121 V HN 0.757 nan 8.190 nan 0.000 0.482 122 K N 3.844 124.158 120.400 -0.144 0.000 3.590 122 K HA 0.378 4.699 4.320 0.002 0.000 0.170 122 K C 0.326 176.812 176.600 -0.189 0.000 1.138 122 K CA -0.602 55.582 56.287 -0.171 0.000 1.560 122 K CB 0.149 32.508 32.500 -0.235 0.000 2.149 122 K HN 0.421 nan 8.250 nan 0.000 0.487 123 R N 1.966 122.269 120.500 -0.328 0.000 2.543 123 R HA 0.095 4.436 4.340 0.002 0.000 0.277 123 R C -0.116 176.095 176.300 -0.148 0.000 1.074 123 R CA 0.101 56.047 56.100 -0.258 0.000 1.076 123 R CB 0.793 30.848 30.300 -0.409 0.000 0.993 123 R HN 0.553 nan 8.270 nan 0.000 0.459 124 T N -0.571 114.026 114.554 0.071 0.000 2.940 124 T HA 0.574 4.926 4.350 0.002 0.000 0.288 124 T C -0.508 174.359 174.700 0.279 0.000 1.045 124 T CA -1.048 61.155 62.100 0.172 0.000 1.018 124 T CB 2.186 71.103 68.868 0.083 0.000 1.151 124 T HN 0.458 nan 8.240 nan 0.000 0.529 125 K N 1.361 121.897 120.400 0.227 0.000 2.571 125 K HA 0.377 4.698 4.320 0.002 0.000 0.252 125 K C -3.083 173.512 176.600 -0.009 0.000 0.956 125 K CA -1.980 54.391 56.287 0.139 0.000 0.822 125 K CB 2.223 34.827 32.500 0.174 0.000 1.286 125 K HN 0.434 nan 8.250 nan 0.000 0.439 126 P HA 0.007 nan 4.420 nan 0.000 0.270 126 P C 0.159 177.346 177.300 -0.188 0.000 1.242 126 P CA -0.195 62.853 63.100 -0.086 0.000 0.768 126 P CB 1.299 32.973 31.700 -0.042 0.000 0.820 127 V N 4.994 124.712 119.914 -0.326 0.000 2.391 127 V HA 0.180 4.302 4.120 0.002 0.000 0.237 127 V C 1.195 177.083 176.094 -0.343 0.000 1.046 127 V CA 0.964 62.896 62.300 -0.613 0.000 1.053 127 V CB -0.315 30.860 31.823 -1.080 0.000 0.704 127 V HN 0.537 nan 8.190 nan 0.000 0.475 128 L N -0.822 120.275 121.223 -0.209 0.000 2.765 128 L HA 0.430 4.772 4.340 0.002 0.000 0.254 128 L C -1.342 175.557 176.870 0.049 0.000 0.939 128 L CA -0.295 54.514 54.840 -0.052 0.000 0.949 128 L CB 1.863 43.908 42.059 -0.023 0.000 1.521 128 L HN 0.096 nan 8.230 nan 0.000 0.434 129 S N 3.265 119.004 115.700 0.065 0.000 2.451 129 S HA 0.833 5.304 4.470 0.002 0.000 0.301 129 S C -0.855 173.827 174.600 0.137 0.000 1.116 129 S CA -0.470 57.764 58.200 0.057 0.000 1.093 129 S CB 0.780 63.965 63.200 -0.025 0.000 1.017 129 S HN 0.552 nan 8.310 nan 0.000 0.482 130 F N 2.844 122.792 119.950 -0.003 0.000 2.603 130 F HA 0.732 5.261 4.527 0.002 0.000 0.317 130 F C -1.551 174.260 175.800 0.017 0.000 1.066 130 F CA -1.408 56.598 58.000 0.010 0.000 0.941 130 F CB 0.995 40.006 39.000 0.018 0.000 1.291 130 F HN 0.323 nan 8.300 nan 0.000 0.472 131 L N 3.016 124.307 121.223 0.113 0.000 2.275 131 L HA 0.519 4.861 4.340 0.002 0.000 0.288 131 L C 1.140 178.113 176.870 0.171 0.000 1.046 131 L CA -0.644 54.215 54.840 0.030 0.000 0.805 131 L CB 1.643 43.727 42.059 0.043 0.000 1.193 131 L HN 1.083 nan 8.230 nan 0.000 0.426 132 A N 2.556 125.429 122.820 0.089 0.000 1.841 132 A HA -0.133 4.189 4.320 0.002 0.000 0.216 132 A C 1.261 178.933 177.584 0.147 0.000 1.199 132 A CA 1.897 54.049 52.037 0.190 0.000 0.621 132 A CB -0.125 18.938 19.000 0.105 0.000 0.835 132 A HN 0.602 nan 8.150 nan 0.000 0.445 133 S N -1.138 114.613 115.700 0.086 0.000 2.564 133 S HA 0.371 4.843 4.470 0.002 0.000 0.141 133 S C -2.329 172.291 174.600 0.033 0.000 1.474 133 S CA -0.528 57.710 58.200 0.062 0.000 1.236 133 S CB 0.984 64.217 63.200 0.055 0.000 1.481 133 S HN 0.218 nan 8.310 nan 0.000 0.397 134 P HA -0.006 nan 4.420 nan 0.000 0.231 134 P C 1.229 178.512 177.300 -0.027 0.000 1.154 134 P CA 0.927 64.023 63.100 -0.006 0.000 0.762 134 P CB -0.382 31.320 31.700 0.004 0.000 0.790 135 G N -0.945 107.851 108.800 -0.006 0.000 3.042 135 G HA2 0.228 4.190 3.960 0.002 0.000 0.212 135 G HA3 0.228 4.190 3.960 0.002 0.000 0.212 135 G C 1.152 176.040 174.900 -0.019 0.000 1.166 135 G CA 0.540 45.635 45.100 -0.010 0.000 0.767 135 G HN 0.448 nan 8.290 nan 0.000 0.546 136 G N -1.382 107.407 108.800 -0.018 0.000 3.934 136 G HA2 0.324 4.286 3.960 0.002 0.000 0.212 136 G HA3 0.324 4.286 3.960 0.002 0.000 0.212 136 G C -0.133 174.784 174.900 0.028 0.000 1.126 136 G CA 0.322 45.418 45.100 -0.007 0.000 0.877 136 G HN 0.238 nan 8.290 nan 0.000 0.556 137 T N 0.058 114.621 114.554 0.016 0.000 2.916 137 T HA 0.447 4.799 4.350 0.002 0.000 0.305 137 T C 0.896 175.578 174.700 -0.029 0.000 1.119 137 T CA 0.205 62.326 62.100 0.034 0.000 1.008 137 T CB 1.814 70.734 68.868 0.087 0.000 1.129 137 T HN 0.199 nan 8.240 nan 0.000 0.480 138 S N 0.042 115.709 115.700 -0.056 0.000 2.556 138 S HA 0.132 4.603 4.470 0.002 0.000 0.216 138 S C 0.538 175.171 174.600 0.054 0.000 0.970 138 S CA -0.359 57.838 58.200 -0.005 0.000 0.912 138 S CB -0.249 62.967 63.200 0.027 0.000 0.790 138 S HN 0.769 nan 8.310 nan 0.000 0.504 139 E N 1.915 122.065 120.200 -0.084 0.000 2.534 139 E HA 0.064 4.415 4.350 0.002 0.000 0.264 139 E C -0.150 176.473 176.600 0.038 0.000 0.981 139 E CA 0.057 56.392 56.400 -0.108 0.000 0.948 139 E CB 0.374 29.983 29.700 -0.152 0.000 0.934 139 E HN 0.414 nan 8.360 nan 0.000 0.459 140 R N 1.888 122.490 120.500 0.171 0.000 2.564 140 R HA 0.361 4.702 4.340 0.002 0.000 0.284 140 R C -1.884 174.307 176.300 -0.183 0.000 1.031 140 R CA -0.460 55.609 56.100 -0.052 0.000 0.904 140 R CB 1.846 32.099 30.300 -0.078 0.000 1.199 140 R HN 0.349 nan 8.270 nan 0.000 0.443 141 S N 2.031 117.430 115.700 -0.502 0.000 2.561 141 S HA 0.518 4.989 4.470 0.002 0.000 0.303 141 S C -1.082 173.317 174.600 -0.334 0.000 1.110 141 S CA -0.797 57.135 58.200 -0.446 0.000 1.034 141 S CB 1.817 64.655 63.200 -0.604 0.000 1.010 141 S HN 0.604 nan 8.310 nan 0.000 0.482 142 S N 2.912 118.531 115.700 -0.134 0.000 2.508 142 S HA 0.588 5.060 4.470 0.002 0.000 0.284 142 S C -0.129 174.466 174.600 -0.008 0.000 1.192 142 S CA -0.651 57.514 58.200 -0.058 0.000 1.070 142 S CB 0.472 63.640 63.200 -0.054 0.000 1.004 142 S HN 0.565 nan 8.310 nan 0.000 0.493 143 I N 2.938 123.511 120.570 0.005 0.000 2.648 143 I HA 0.549 4.721 4.170 0.002 0.000 0.304 143 I C -0.307 175.751 176.117 -0.099 0.000 1.009 143 I CA -0.579 60.708 61.300 -0.021 0.000 1.114 143 I CB 1.552 39.544 38.000 -0.013 0.000 1.293 143 I HN 0.355 nan 8.210 nan 0.000 0.449 144 M N 4.611 124.157 119.600 -0.091 0.000 2.470 144 M HA 0.418 4.899 4.480 0.002 0.000 0.285 144 M C -1.175 175.091 176.300 -0.057 0.000 1.213 144 M CA -0.955 54.290 55.300 -0.092 0.000 0.901 144 M CB 2.777 35.369 32.600 -0.014 0.000 1.718 144 M HN 0.248 nan 8.290 nan 0.000 0.469 145 V N -0.099 119.800 119.914 -0.025 0.000 2.427 145 V HA 0.913 5.035 4.120 0.002 0.000 0.286 145 V C 0.235 176.541 176.094 0.354 0.000 1.034 145 V CA -0.531 61.861 62.300 0.153 0.000 0.893 145 V CB 0.933 32.861 31.823 0.174 0.000 0.982 145 V HN 0.959 nan 8.190 nan 0.000 0.452 146 G N 2.544 111.528 108.800 0.308 0.000 2.422 146 G HA2 0.483 4.444 3.960 0.002 0.000 0.317 146 G HA3 0.483 4.444 3.960 0.002 0.000 0.317 146 G C -0.399 174.564 174.900 0.106 0.000 1.210 146 G CA -0.547 44.663 45.100 0.182 0.000 0.930 146 G HN 0.941 nan 8.290 nan 0.000 0.468 147 E N 2.233 122.251 120.200 -0.303 0.000 2.351 147 E HA 0.284 4.636 4.350 0.002 0.000 0.266 147 E C -0.503 175.948 176.600 -0.248 0.000 1.031 147 E CA -0.088 55.955 56.400 -0.595 0.000 0.911 147 E CB 0.814 29.764 29.700 -1.248 0.000 0.986 147 E HN 0.166 nan 8.360 nan 0.000 0.446 148 V N 3.628 123.467 119.914 -0.125 0.000 3.158 148 V HA 0.270 4.392 4.120 0.002 0.000 0.311 148 V C -1.062 174.983 176.094 -0.081 0.000 1.181 148 V CA -0.750 61.508 62.300 -0.070 0.000 1.054 148 V CB 2.322 34.152 31.823 0.011 0.000 1.085 148 V HN 0.786 nan 8.190 nan 0.000 0.446 149 D N 1.195 121.563 120.400 -0.053 0.000 2.408 149 D HA 0.444 5.086 4.640 0.002 0.000 0.261 149 D C 0.768 177.054 176.300 -0.023 0.000 1.190 149 D CA 0.197 54.168 54.000 -0.049 0.000 0.910 149 D CB 1.580 42.352 40.800 -0.048 0.000 1.097 149 D HN 0.620 nan 8.370 nan 0.000 0.522 150 A N 2.721 125.532 122.820 -0.016 0.000 2.023 150 A HA -0.253 4.068 4.320 0.002 0.000 0.223 150 A C 1.946 179.534 177.584 0.007 0.000 1.180 150 A CA 2.243 54.285 52.037 0.008 0.000 0.659 150 A CB -0.538 18.469 19.000 0.013 0.000 0.817 150 A HN 0.580 nan 8.150 nan 0.000 0.466 151 T N -0.336 114.216 114.554 -0.003 0.000 2.788 151 T HA -0.093 4.258 4.350 0.002 0.000 0.268 151 T C 1.705 176.405 174.700 -0.000 0.000 1.044 151 T CA 1.746 63.845 62.100 -0.001 0.000 1.139 151 T CB -0.517 68.347 68.868 -0.007 0.000 0.867 151 T HN 0.595 nan 8.240 nan 0.000 0.454 152 T N 2.039 116.591 114.554 -0.004 0.000 3.155 152 T HA 0.287 4.638 4.350 0.002 0.000 0.264 152 T C 0.937 175.640 174.700 0.005 0.000 1.160 152 T CA 0.170 62.268 62.100 -0.003 0.000 1.075 152 T CB -0.444 68.418 68.868 -0.010 0.000 0.921 152 T HN 0.474 nan 8.240 nan 0.000 0.533 153 A N 1.354 124.181 122.820 0.011 0.000 2.540 153 A HA 0.484 4.805 4.320 0.002 0.000 0.239 153 A C 0.717 178.308 177.584 0.012 0.000 1.061 153 A CA -0.172 51.877 52.037 0.019 0.000 0.758 153 A CB 0.185 19.202 19.000 0.030 0.000 0.991 153 A HN 0.299 nan 8.150 nan 0.000 0.502 161 D N 0.246 120.653 120.400 0.011 0.000 4.486 161 D HA -0.257 4.384 4.640 0.002 0.000 0.217 161 D C 0.954 177.263 176.300 0.014 0.000 0.900 161 D CA 2.592 56.599 54.000 0.011 0.000 2.015 161 D CB -0.796 40.011 40.800 0.011 0.000 1.125 161 D HN 0.692 nan 8.370 nan 0.000 0.408 162 E N 0.410 120.622 120.200 0.019 0.000 2.437 162 E HA 0.062 4.413 4.350 0.002 0.000 0.189 162 E C 1.154 177.774 176.600 0.034 0.000 1.054 162 E CA 0.444 56.859 56.400 0.025 0.000 0.874 162 E CB -0.152 29.564 29.700 0.027 0.000 1.011 162 E HN 0.535 nan 8.360 nan 0.000 0.474 163 N N 1.529 120.246 118.700 0.028 0.000 2.182 163 N HA -0.319 4.422 4.740 0.002 0.000 0.192 163 N C 1.465 176.997 175.510 0.037 0.000 1.007 163 N CA 1.870 54.937 53.050 0.028 0.000 0.873 163 N CB -0.383 38.114 38.487 0.016 0.000 0.998 163 N HN 0.400 nan 8.380 nan 0.000 0.436 164 E N -1.676 118.546 120.200 0.037 0.000 2.481 164 E HA -0.041 4.310 4.350 0.002 0.000 0.195 164 E C 0.412 177.056 176.600 0.072 0.000 1.047 164 E CA 0.666 57.095 56.400 0.047 0.000 0.867 164 E CB 0.061 29.783 29.700 0.036 0.000 0.858 164 E HN 0.351 nan 8.360 nan 0.000 0.513 165 D N 0.374 120.816 120.400 0.069 0.000 2.449 165 D HA 0.295 4.936 4.640 0.002 0.000 0.210 165 D C 0.003 176.364 176.300 0.101 0.000 1.094 165 D CA 0.183 54.232 54.000 0.082 0.000 0.846 165 D CB 1.150 41.978 40.800 0.047 0.000 1.003 165 D HN 0.144 nan 8.370 nan 0.000 0.504 166 I N 1.243 121.870 120.570 0.094 0.000 2.571 166 I HA 0.207 4.378 4.170 0.002 0.000 0.286 166 I C -0.546 175.629 176.117 0.096 0.000 1.134 166 I CA -0.634 60.730 61.300 0.107 0.000 1.052 166 I CB 2.750 40.799 38.000 0.082 0.000 1.237 166 I HN -0.350 nan 8.210 nan 0.000 0.435 167 R N 5.354 125.929 120.500 0.125 0.000 2.294 167 R HA 0.640 4.981 4.340 0.002 0.000 0.319 167 R C -1.304 175.032 176.300 0.059 0.000 0.984 167 R CA -0.412 55.719 56.100 0.051 0.000 0.861 167 R CB 1.940 32.256 30.300 0.027 0.000 1.104 167 R HN 0.441 nan 8.270 nan 0.000 0.451 168 V N 5.270 125.168 119.914 -0.027 0.000 2.567 168 V HA 0.342 4.463 4.120 0.002 0.000 0.289 168 V C -0.738 175.295 176.094 -0.101 0.000 1.049 168 V CA -0.163 62.157 62.300 0.033 0.000 0.969 168 V CB 1.284 33.132 31.823 0.041 0.000 0.995 168 V HN 0.834 nan 8.190 nan 0.000 0.471 169 H N 4.445 123.574 119.070 0.099 0.000 2.679 169 H HA 0.507 5.065 4.556 0.002 0.000 0.360 169 H C -1.179 174.224 175.328 0.124 0.000 1.105 169 H CA -0.597 55.520 56.048 0.116 0.000 1.196 169 H CB 2.164 32.017 29.762 0.150 0.000 1.636 169 H HN 0.440 nan 8.280 nan 0.000 0.531 170 V N 4.173 124.213 119.914 0.211 0.000 2.384 170 V HA 0.353 4.475 4.120 0.002 0.000 0.287 170 V C 0.267 176.450 176.094 0.149 0.000 1.020 170 V CA -0.697 61.696 62.300 0.156 0.000 0.850 170 V CB 1.412 33.293 31.823 0.097 0.000 0.987 170 V HN 0.590 nan 8.190 nan 0.000 0.436 171 V N 1.833 121.824 119.914 0.129 0.000 3.160 171 V HA 0.865 4.986 4.120 0.002 0.000 0.310 171 V C -0.008 176.103 176.094 0.029 0.000 1.181 171 V CA -0.733 61.601 62.300 0.057 0.000 1.047 171 V CB 2.088 33.913 31.823 0.003 0.000 1.068 171 V HN 0.846 nan 8.190 nan 0.000 0.441 172 S N 0.612 116.294 115.700 -0.031 0.000 2.601 172 S HA 0.409 4.880 4.470 0.002 0.000 0.271 172 S C 0.959 175.552 174.600 -0.012 0.000 1.305 172 S CA 0.176 58.370 58.200 -0.010 0.000 1.022 172 S CB 1.264 64.440 63.200 -0.039 0.000 0.940 172 S HN 1.059 nan 8.310 nan 0.000 0.525 173 R N 0.827 121.356 120.500 0.048 0.000 2.112 173 R HA -0.164 4.178 4.340 0.002 0.000 0.242 173 R C 1.770 178.048 176.300 -0.037 0.000 1.137 173 R CA 2.005 58.127 56.100 0.036 0.000 0.944 173 R CB -0.448 29.870 30.300 0.029 0.000 0.857 173 R HN 0.796 nan 8.270 nan 0.000 0.435 174 E N 0.261 120.416 120.200 -0.074 0.000 2.130 174 E HA -0.262 4.090 4.350 0.002 0.000 0.196 174 E C 1.897 178.430 176.600 -0.113 0.000 0.998 174 E CA 1.417 57.775 56.400 -0.070 0.000 0.806 174 E CB -0.148 29.506 29.700 -0.077 0.000 0.738 174 E HN 0.404 nan 8.360 nan 0.000 0.459 175 Q N 0.681 120.343 119.800 -0.230 0.000 2.083 175 Q HA 0.001 4.343 4.340 0.002 0.000 0.198 175 Q C 1.952 177.561 176.000 -0.653 0.000 0.969 175 Q CA 1.702 57.195 55.803 -0.517 0.000 0.838 175 Q CB -0.311 28.053 28.738 -0.624 0.000 0.900 175 Q HN 0.172 nan 8.270 nan 0.000 0.436 176 A N -0.203 122.426 122.820 -0.318 0.000 1.858 176 A HA -0.206 4.116 4.320 0.002 0.000 0.216 176 A C 2.066 179.680 177.584 0.051 0.000 1.190 176 A CA 1.590 53.590 52.037 -0.063 0.000 0.617 176 A CB -1.365 17.679 19.000 0.074 0.000 0.827 176 A HN 0.622 nan 8.150 nan 0.000 0.443 177 Y N 0.309 120.569 120.300 -0.066 0.000 2.151 177 Y HA -0.286 4.265 4.550 0.002 0.000 0.284 177 Y C 2.525 178.417 175.900 -0.014 0.000 1.166 177 Y CA 2.482 60.564 58.100 -0.031 0.000 1.163 177 Y CB -0.509 37.911 38.460 -0.066 0.000 0.974 177 Y HN 0.384 nan 8.280 nan 0.000 0.511 178 Q N -0.716 119.012 119.800 -0.119 0.000 2.226 178 Q HA -0.185 4.157 4.340 0.002 0.000 0.204 178 Q C 1.722 177.709 176.000 -0.023 0.000 0.975 178 Q CA 1.885 57.594 55.803 -0.157 0.000 0.866 178 Q CB -0.624 28.031 28.738 -0.138 0.000 0.915 178 Q HN 0.616 nan 8.270 nan 0.000 0.440 179 W N -1.122 120.122 121.300 -0.093 0.000 2.584 179 W HA 0.050 4.711 4.660 0.002 0.000 0.264 179 W C 1.799 178.255 176.519 -0.105 0.000 1.264 179 W CA 0.237 57.536 57.345 -0.077 0.000 1.306 179 W CB -0.538 28.899 29.460 -0.038 0.000 1.110 179 W HN 0.000 nan 8.180 nan 0.000 0.606 180 V N 0.117 120.062 119.914 0.052 0.000 2.407 180 V HA -0.185 3.936 4.120 0.002 0.000 0.245 180 V C 2.271 178.286 176.094 -0.133 0.000 1.041 180 V CA 1.549 63.822 62.300 -0.046 0.000 1.040 180 V CB -0.441 31.328 31.823 -0.092 0.000 0.671 180 V HN -0.011 nan 8.190 nan 0.000 0.455 181 E N 0.321 120.358 120.200 -0.273 0.000 2.110 181 E HA -0.235 4.116 4.350 0.002 0.000 0.193 181 E C 2.052 178.593 176.600 -0.097 0.000 0.988 181 E CA 1.406 57.659 56.400 -0.245 0.000 0.804 181 E CB -0.059 29.438 29.700 -0.339 0.000 0.745 181 E HN 0.714 nan 8.360 nan 0.000 0.458 182 E N -0.935 119.244 120.200 -0.035 0.000 2.385 182 E HA 0.079 4.430 4.350 0.002 0.000 0.194 182 E C 1.060 177.657 176.600 -0.004 0.000 1.013 182 E CA 0.437 56.840 56.400 0.006 0.000 0.866 182 E CB 0.514 30.255 29.700 0.069 0.000 0.832 182 E HN 0.330 nan 8.360 nan 0.000 0.500 183 G N 1.717 110.512 108.800 -0.008 0.000 2.144 183 G HA2 -0.272 3.689 3.960 0.002 0.000 0.218 183 G HA3 -0.272 3.689 3.960 0.002 0.000 0.218 183 G C 0.742 175.620 174.900 -0.037 0.000 0.988 183 G CA 0.197 45.285 45.100 -0.021 0.000 0.659 183 G HN 0.153 nan 8.290 nan 0.000 0.522 184 K N -0.370 120.003 120.400 -0.045 0.000 2.486 184 K HA 0.323 4.644 4.320 0.002 0.000 0.194 184 K C 0.641 177.174 176.600 -0.113 0.000 1.033 184 K CA 0.590 56.781 56.287 -0.160 0.000 1.004 184 K CB 0.387 32.638 32.500 -0.415 0.000 0.798 184 K HN 0.493 nan 8.250 nan 0.000 0.495 185 I N 2.032 122.596 120.570 -0.010 0.000 2.517 185 I HA 0.039 4.211 4.170 0.002 0.000 0.280 185 I C -0.901 175.226 176.117 0.016 0.000 1.061 185 I CA -0.494 60.820 61.300 0.024 0.000 1.091 185 I CB 1.522 39.581 38.000 0.097 0.000 1.205 185 I HN 0.025 nan 8.210 nan 0.000 0.459 186 D N 2.759 123.162 120.400 0.006 0.000 2.599 186 D HA 0.059 4.701 4.640 0.002 0.000 0.249 186 D C -0.032 176.278 176.300 0.015 0.000 1.313 186 D CA -0.403 53.600 54.000 0.005 0.000 0.815 186 D CB -0.179 40.618 40.800 -0.005 0.000 1.077 186 D HN 0.491 nan 8.370 nan 0.000 0.492 187 N N -0.409 118.308 118.700 0.029 0.000 2.479 187 N HA 0.463 5.204 4.740 0.002 0.000 0.285 187 N C 1.261 176.795 175.510 0.040 0.000 1.075 187 N CA -0.358 52.719 53.050 0.044 0.000 0.967 187 N CB 1.878 40.401 38.487 0.059 0.000 1.137 187 N HN -0.076 nan 8.380 nan 0.000 0.472 188 A N 2.878 125.725 122.820 0.045 0.000 1.896 188 A HA -0.264 4.058 4.320 0.002 0.000 0.220 188 A C 2.272 179.812 177.584 -0.074 0.000 1.206 188 A CA 2.437 54.462 52.037 -0.020 0.000 0.647 188 A CB -1.680 17.351 19.000 0.051 0.000 0.828 188 A HN 0.942 nan 8.150 nan 0.000 0.455 189 A N -0.863 122.030 122.820 0.121 0.000 1.892 189 A HA -0.141 4.180 4.320 0.002 0.000 0.218 189 A C 2.478 180.106 177.584 0.072 0.000 1.188 189 A CA 2.472 54.615 52.037 0.177 0.000 0.631 189 A CB -0.983 18.172 19.000 0.258 0.000 0.822 189 A HN 0.534 nan 8.150 nan 0.000 0.447 190 S N -0.621 115.123 115.700 0.074 0.000 2.357 190 S HA -0.089 4.383 4.470 0.002 0.000 0.221 190 S C 1.924 176.561 174.600 0.061 0.000 1.031 190 S CA 1.253 59.500 58.200 0.079 0.000 0.982 190 S CB -0.561 62.693 63.200 0.089 0.000 0.853 190 S HN 0.349 nan 8.310 nan 0.000 0.458 191 V N 2.681 122.611 119.914 0.027 0.000 2.233 191 V HA -0.214 3.907 4.120 0.002 0.000 0.247 191 V C 2.157 178.259 176.094 0.014 0.000 1.050 191 V CA 1.762 64.073 62.300 0.019 0.000 1.010 191 V CB -0.775 31.039 31.823 -0.015 0.000 0.637 191 V HN 0.442 nan 8.190 nan 0.000 0.444 192 I N 0.275 120.798 120.570 -0.079 0.000 2.194 192 I HA -0.305 3.867 4.170 0.002 0.000 0.246 192 I C 2.673 178.816 176.117 0.043 0.000 1.093 192 I CA 1.673 62.917 61.300 -0.093 0.000 1.355 192 I CB -0.649 37.133 38.000 -0.363 0.000 1.046 192 I HN 0.342 nan 8.210 nan 0.000 0.413 193 A N 1.108 123.956 122.820 0.046 0.000 1.845 193 A HA -0.157 4.165 4.320 0.002 0.000 0.215 193 A C 2.279 179.982 177.584 0.199 0.000 1.195 193 A CA 1.381 53.481 52.037 0.106 0.000 0.616 193 A CB -0.940 18.106 19.000 0.077 0.000 0.832 193 A HN 0.375 nan 8.150 nan 0.000 0.443 194 L N -0.715 120.607 121.223 0.165 0.000 2.131 194 L HA -0.255 4.086 4.340 0.002 0.000 0.210 194 L C 2.899 179.894 176.870 0.208 0.000 1.092 194 L CA 1.447 56.397 54.840 0.184 0.000 0.759 194 L CB -0.622 41.550 42.059 0.189 0.000 0.903 194 L HN 0.524 nan 8.230 nan 0.000 0.435 195 Q N -1.102 118.828 119.800 0.216 0.000 2.046 195 Q HA -0.249 4.092 4.340 0.002 0.000 0.200 195 Q C 2.021 178.099 176.000 0.128 0.000 0.975 195 Q CA 1.931 57.848 55.803 0.191 0.000 0.836 195 Q CB -0.319 28.522 28.738 0.171 0.000 0.896 195 Q HN 0.560 nan 8.270 nan 0.000 0.428 196 W N 1.546 122.865 121.300 0.032 0.000 2.302 196 W HA -0.301 4.361 4.660 0.002 0.000 0.320 196 W C 1.893 178.464 176.519 0.086 0.000 1.241 196 W CA 1.530 58.926 57.345 0.085 0.000 1.264 196 W CB -0.423 29.072 29.460 0.059 0.000 1.154 196 W HN 0.173 nan 8.180 nan 0.000 0.483 197 L N 1.298 122.717 121.223 0.327 0.000 2.042 197 L HA -0.224 4.117 4.340 0.002 0.000 0.210 197 L C 2.441 179.194 176.870 -0.195 0.000 1.076 197 L CA 2.633 57.487 54.840 0.023 0.000 0.749 197 L CB -1.531 40.549 42.059 0.034 0.000 0.893 197 L HN 0.213 nan 8.230 nan 0.000 0.432 198 Q N -0.953 118.730 119.800 -0.194 0.000 2.439 198 Q HA -0.105 4.236 4.340 0.002 0.000 0.211 198 Q C 1.794 177.631 176.000 -0.271 0.000 0.978 198 Q CA 1.408 57.016 55.803 -0.324 0.000 0.897 198 Q CB -0.174 28.150 28.738 -0.690 0.000 0.956 198 Q HN 0.635 nan 8.270 nan 0.000 0.483 199 L N -1.565 119.431 121.223 -0.378 0.000 2.556 199 L HA 0.095 4.437 4.340 0.002 0.000 0.226 199 L C 1.237 177.592 176.870 -0.857 0.000 1.089 199 L CA 0.233 54.727 54.840 -0.577 0.000 0.864 199 L CB 0.168 41.830 42.059 -0.662 0.000 1.067 199 L HN 0.321 nan 8.230 nan 0.000 0.477 200 H N -2.232 116.450 119.070 -0.646 0.000 3.440 200 H HA 0.078 4.635 4.556 0.002 0.000 0.259 200 H C 1.744 176.756 175.328 -0.526 0.000 1.120 200 H CA 0.238 55.857 56.048 -0.715 0.000 1.191 200 H CB 0.354 29.360 29.762 -1.260 0.000 1.537 200 H HN 0.370 nan 8.280 nan 0.000 0.547 201 H N 1.462 120.328 119.070 -0.340 0.000 2.297 201 H HA -0.184 4.374 4.556 0.002 0.000 0.289 201 H C 1.464 176.766 175.328 -0.043 0.000 1.105 201 H CA 1.439 57.372 56.048 -0.192 0.000 1.219 201 H CB -0.196 29.469 29.762 -0.162 0.000 1.351 201 H HN 0.189 nan 8.280 nan 0.000 0.481 202 Q N 1.099 120.421 119.800 -0.797 0.000 2.135 202 Q HA -0.029 4.313 4.340 0.002 0.000 0.204 202 Q C 2.649 178.532 176.000 -0.195 0.000 0.981 202 Q CA 1.746 57.306 55.803 -0.404 0.000 0.856 202 Q CB -0.531 27.934 28.738 -0.454 0.000 0.902 202 Q HN 0.711 nan 8.270 nan 0.000 0.425 203 A N 0.091 122.782 122.820 -0.214 0.000 1.929 203 A HA -0.114 4.208 4.320 0.002 0.000 0.216 203 A C 2.016 179.528 177.584 -0.120 0.000 1.176 203 A CA 0.929 52.885 52.037 -0.136 0.000 0.628 203 A CB -0.424 18.503 19.000 -0.122 0.000 0.816 203 A HN 0.343 nan 8.150 nan 0.000 0.444 204 L N 0.023 121.165 121.223 -0.135 0.000 2.156 204 L HA -0.017 4.325 4.340 0.002 0.000 0.208 204 L C 2.163 178.992 176.870 -0.068 0.000 1.095 204 L CA 2.348 57.064 54.840 -0.208 0.000 0.770 204 L CB -0.535 41.416 42.059 -0.180 0.000 0.914 204 L HN 0.466 nan 8.230 nan 0.000 0.439 205 K N -0.970 119.493 120.400 0.105 0.000 2.103 205 K HA -0.133 4.188 4.320 0.002 0.000 0.204 205 K C 1.709 178.378 176.600 0.115 0.000 1.052 205 K CA 1.256 57.653 56.287 0.184 0.000 0.945 205 K CB 0.014 32.630 32.500 0.192 0.000 0.722 205 K HN 0.350 nan 8.250 nan 0.000 0.443 206 N N 1.175 119.900 118.700 0.042 0.000 2.216 206 N HA -0.160 4.581 4.740 0.002 0.000 0.183 206 N C 1.550 177.089 175.510 0.049 0.000 1.017 206 N CA 1.034 54.104 53.050 0.033 0.000 0.861 206 N CB -0.089 38.395 38.487 -0.006 0.000 0.986 206 N HN 0.389 nan 8.380 nan 0.000 0.428 207 E N -0.482 119.722 120.200 0.008 0.000 2.047 207 E HA -0.136 4.216 4.350 0.002 0.000 0.191 207 E C 0.675 177.387 176.600 0.186 0.000 0.987 207 E CA 0.853 57.263 56.400 0.016 0.000 0.799 207 E CB 0.017 29.632 29.700 -0.142 0.000 0.752 207 E HN 0.333 nan 8.360 nan 0.000 0.449 208 W N 0.759 122.104 121.300 0.074 0.000 3.256 208 W HA 0.384 5.045 4.660 0.002 0.000 0.269 208 W C 0.740 177.280 176.519 0.035 0.000 1.310 208 W CA -0.248 57.132 57.345 0.059 0.000 1.673 208 W CB -0.994 28.512 29.460 0.077 0.000 1.115 208 W HN 0.034 nan 8.180 nan 0.000 0.686 209 A N 0.000 122.958 122.820 0.230 0.000 2.254 209 A HA 0.000 4.321 4.320 0.002 0.000 0.244 209 A CA 0.000 52.118 52.037 0.135 0.000 0.836 209 A CB 0.000 19.056 19.000 0.093 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486