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 2x9t_1_G DATA FIRST_RESID 2 DATA SEQUENCE ARRRRAEVRQ LQPDLVYGDV LVTAFINKIM RDGKKNLAAR IFYDACKIIQ DATA SEQUENCE EKTGQEPLKV FKQAVENVKP RMEVRSRRVG GANYQVPMEV SPRRQQSLAL DATA SEQUENCE RWLVQAANQR PERRAAVRIA HELMDAAEGK GGAVKKKEDV ERMAEANRAY DATA SEQUENCE AHYRW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.009 0.000 1.274 2 A CA 0.000 52.040 52.037 0.005 0.000 0.836 2 A CB 0.000 19.002 19.000 0.003 0.000 0.831 3 R N -0.312 120.194 120.500 0.010 0.000 2.223 3 R HA 0.161 4.501 4.340 -0.000 0.000 0.198 3 R C 1.896 178.202 176.300 0.010 0.000 0.984 3 R CA 0.986 57.094 56.100 0.012 0.000 1.018 3 R CB 0.129 30.435 30.300 0.011 0.000 0.945 3 R HN 0.647 nan 8.270 nan 0.000 0.479 4 R N -0.306 120.198 120.500 0.007 0.000 1.981 4 R HA 0.145 4.485 4.340 -0.000 0.000 0.207 4 R C 0.372 176.674 176.300 0.004 0.000 1.375 4 R CA 0.076 56.179 56.100 0.005 0.000 1.068 4 R CB -0.249 30.054 30.300 0.004 0.000 0.890 4 R HN -0.165 nan 8.270 nan 0.000 0.481 5 R N 1.571 122.072 120.500 0.002 0.000 2.641 5 R HA 0.084 4.424 4.340 -0.000 0.000 0.269 5 R C 0.572 176.872 176.300 -0.001 0.000 1.074 5 R CA 0.249 56.350 56.100 0.000 0.000 1.133 5 R CB 0.310 30.609 30.300 -0.001 0.000 1.029 5 R HN 0.158 nan 8.270 nan 0.000 0.488 6 R N 2.201 122.700 120.500 -0.002 0.000 2.823 6 R HA 0.177 4.517 4.340 -0.000 0.000 0.250 6 R C -0.302 175.993 176.300 -0.008 0.000 1.332 6 R CA 0.619 56.716 56.100 -0.005 0.000 1.259 6 R CB -0.655 29.641 30.300 -0.006 0.000 1.225 6 R HN 0.793 nan 8.270 nan 0.000 0.545 7 A N 0.615 123.431 122.820 -0.007 0.000 6.596 7 A HA -0.282 4.038 4.320 -0.000 0.000 0.279 7 A C -0.313 177.266 177.584 -0.010 0.000 2.046 7 A CA 1.093 53.125 52.037 -0.009 0.000 0.800 7 A CB -0.519 18.474 19.000 -0.012 0.000 1.077 7 A HN 0.592 nan 8.150 nan 0.000 0.403 8 E N -1.837 118.356 120.200 -0.011 0.000 2.292 8 E HA 0.578 4.928 4.350 -0.000 0.000 0.272 8 E C -0.890 175.702 176.600 -0.014 0.000 0.881 8 E CA -0.140 56.254 56.400 -0.011 0.000 0.754 8 E CB 1.870 31.565 29.700 -0.008 0.000 1.201 8 E HN 1.184 nan 8.360 nan 0.000 0.425 9 V N 5.478 125.383 119.914 -0.015 0.000 2.302 9 V HA 0.229 4.349 4.120 -0.000 0.000 0.244 9 V C 1.034 177.120 176.094 -0.014 0.000 1.160 9 V CA -0.256 62.034 62.300 -0.017 0.000 1.127 9 V CB -0.574 31.239 31.823 -0.018 0.000 1.253 9 V HN 0.594 nan 8.190 nan 0.000 0.496 10 R N 2.998 123.489 120.500 -0.015 0.000 2.644 10 R HA -0.062 4.278 4.340 -0.000 0.000 0.265 10 R C 0.196 176.489 176.300 -0.011 0.000 0.985 10 R CA 0.223 56.316 56.100 -0.012 0.000 1.097 10 R CB 0.320 30.611 30.300 -0.014 0.000 0.931 10 R HN 0.677 nan 8.270 nan 0.000 0.419 11 Q N 2.765 122.562 119.800 -0.007 0.000 2.230 11 Q HA 0.330 4.670 4.340 -0.000 0.000 0.253 11 Q C -1.035 174.964 176.000 -0.002 0.000 0.919 11 Q CA -0.306 55.495 55.803 -0.003 0.000 0.908 11 Q CB 1.437 30.175 28.738 -0.000 0.000 1.245 11 Q HN 0.522 nan 8.270 nan 0.000 0.437 12 L N 3.216 124.439 121.223 0.001 0.000 2.264 12 L HA 0.360 4.700 4.340 -0.000 0.000 0.289 12 L C 0.083 176.960 176.870 0.011 0.000 1.044 12 L CA -0.532 54.310 54.840 0.003 0.000 0.807 12 L CB 1.272 43.333 42.059 0.004 0.000 1.192 12 L HN 0.591 nan 8.230 nan 0.000 0.425 13 Q N 5.442 125.250 119.800 0.013 0.000 2.304 13 Q HA 0.244 4.584 4.340 -0.000 0.000 0.260 13 Q C -2.217 173.802 176.000 0.031 0.000 0.965 13 Q CA -1.520 54.295 55.803 0.021 0.000 0.898 13 Q CB 1.024 29.774 28.738 0.020 0.000 1.196 13 Q HN 0.295 nan 8.270 nan 0.000 0.402 14 P HA -0.152 nan 4.420 nan 0.000 0.266 14 P C -0.732 176.611 177.300 0.071 0.000 1.180 14 P CA 0.120 63.251 63.100 0.052 0.000 0.765 14 P CB 0.430 32.159 31.700 0.049 0.000 0.806 15 D N 1.227 121.686 120.400 0.098 0.000 2.370 15 D HA -0.053 4.587 4.640 -0.000 0.000 0.235 15 D C 0.320 176.709 176.300 0.148 0.000 1.228 15 D CA 0.530 54.618 54.000 0.147 0.000 0.884 15 D CB 0.360 41.292 40.800 0.219 0.000 1.201 15 D HN 0.225 nan 8.370 nan 0.000 0.456 16 L N 2.007 123.341 121.223 0.185 0.000 3.062 16 L HA 0.218 4.558 4.340 -0.000 0.000 0.255 16 L C 0.522 177.464 176.870 0.120 0.000 1.274 16 L CA -0.329 54.590 54.840 0.131 0.000 1.047 16 L CB 0.411 42.538 42.059 0.114 0.000 1.402 16 L HN 0.218 nan 8.230 nan 0.000 0.550 17 V N -2.528 117.487 119.914 0.169 0.000 3.887 17 V HA -0.054 4.066 4.120 -0.000 0.000 0.171 17 V C 0.847 177.002 176.094 0.101 0.000 1.450 17 V CA 0.166 62.522 62.300 0.094 0.000 1.106 17 V CB 0.263 32.108 31.823 0.037 0.000 1.124 17 V HN 0.142 nan 8.190 nan 0.000 0.576 18 Y N 1.411 121.769 120.300 0.097 0.000 2.509 18 Y HA 0.511 5.061 4.550 -0.000 0.000 0.270 18 Y C 1.916 177.849 175.900 0.055 0.000 1.103 18 Y CA 0.753 58.897 58.100 0.073 0.000 1.278 18 Y CB 0.371 38.892 38.460 0.102 0.000 1.087 18 Y HN 0.405 nan 8.280 nan 0.000 0.542 19 G N 0.885 109.812 108.800 0.213 0.000 2.198 19 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 19 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 19 G C -0.420 174.551 174.900 0.120 0.000 1.042 19 G CA 0.392 45.569 45.100 0.128 0.000 0.791 19 G HN 0.312 nan 8.290 nan 0.000 0.502 20 D N -0.006 120.479 120.400 0.142 0.000 2.256 20 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 20 D C 1.804 178.145 176.300 0.068 0.000 1.062 20 D CA 0.113 54.172 54.000 0.099 0.000 0.832 20 D CB 1.732 42.588 40.800 0.094 0.000 1.135 20 D HN 0.420 nan 8.370 nan 0.000 0.484 21 V N 2.635 122.582 119.914 0.056 0.000 3.383 21 V HA -0.021 4.099 4.120 -0.000 0.000 0.272 21 V C 1.652 177.769 176.094 0.038 0.000 1.181 21 V CA 0.803 63.128 62.300 0.041 0.000 1.171 21 V CB -0.605 31.237 31.823 0.033 0.000 0.800 21 V HN 0.538 nan 8.190 nan 0.000 0.515 22 L N -0.957 120.298 121.223 0.054 0.000 2.500 22 L HA 0.264 4.604 4.340 -0.000 0.000 0.219 22 L C 2.189 179.120 176.870 0.102 0.000 1.057 22 L CA 0.469 55.360 54.840 0.084 0.000 0.854 22 L CB 0.519 42.649 42.059 0.118 0.000 1.078 22 L HN 0.120 nan 8.230 nan 0.000 0.480 23 V N 0.548 120.465 119.914 0.004 0.000 3.186 23 V HA -0.191 3.929 4.120 -0.000 0.000 0.270 23 V C 2.429 178.390 176.094 -0.222 0.000 1.149 23 V CA 1.976 64.147 62.300 -0.215 0.000 1.160 23 V CB -1.010 30.659 31.823 -0.257 0.000 0.758 23 V HN 0.725 nan 8.190 nan 0.000 0.516 24 T N -2.714 111.793 114.554 -0.078 0.000 3.004 24 T HA 0.138 4.488 4.350 -0.000 0.000 0.243 24 T C 2.027 176.682 174.700 -0.074 0.000 1.020 24 T CA 0.765 62.813 62.100 -0.086 0.000 1.145 24 T CB -0.240 68.614 68.868 -0.022 0.000 0.876 24 T HN 0.348 nan 8.240 nan 0.000 0.449 25 A N 0.967 123.779 122.820 -0.012 0.000 2.032 25 A HA -0.003 4.317 4.320 -0.000 0.000 0.221 25 A C 1.983 179.574 177.584 0.011 0.000 1.165 25 A CA 1.637 53.672 52.037 -0.003 0.000 0.645 25 A CB -1.147 17.865 19.000 0.020 0.000 0.807 25 A HN 0.546 nan 8.150 nan 0.000 0.453 26 F N 0.204 120.078 119.950 -0.128 0.000 2.234 26 F HA 0.047 4.574 4.527 -0.000 0.000 0.296 26 F C 1.872 177.530 175.800 -0.237 0.000 1.089 26 F CA 0.860 58.771 58.000 -0.147 0.000 1.343 26 F CB -0.153 38.836 39.000 -0.018 0.000 1.040 26 F HN 0.169 nan 8.300 nan 0.000 0.498 27 I N 0.349 120.671 120.570 -0.413 0.000 2.252 27 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 27 I C 2.051 177.978 176.117 -0.317 0.000 1.102 27 I CA 1.080 62.101 61.300 -0.465 0.000 1.385 27 I CB -0.739 37.058 38.000 -0.339 0.000 1.064 27 I HN 0.138 nan 8.210 nan 0.000 0.414 28 N N 1.349 119.924 118.700 -0.209 0.000 2.132 28 N HA -0.198 4.542 4.740 -0.000 0.000 0.191 28 N C 1.629 177.041 175.510 -0.163 0.000 1.015 28 N CA 1.277 54.239 53.050 -0.146 0.000 0.864 28 N CB -0.235 38.194 38.487 -0.097 0.000 1.006 28 N HN 0.375 nan 8.380 nan 0.000 0.430 29 K N 0.617 120.884 120.400 -0.220 0.000 2.288 29 K HA 0.067 4.387 4.320 -0.000 0.000 0.201 29 K C 1.488 177.950 176.600 -0.230 0.000 1.048 29 K CA 0.341 56.505 56.287 -0.205 0.000 0.956 29 K CB 0.146 32.521 32.500 -0.207 0.000 0.746 29 K HN 0.268 nan 8.250 nan 0.000 0.461 30 I N 0.246 120.631 120.570 -0.308 0.000 3.793 30 I HA 0.111 4.281 4.170 -0.000 0.000 0.315 30 I C 0.902 176.927 176.117 -0.153 0.000 1.275 30 I CA 0.060 61.209 61.300 -0.252 0.000 1.214 30 I CB -0.941 36.867 38.000 -0.320 0.000 1.018 30 I HN 0.063 nan 8.210 nan 0.000 0.439 31 M N 2.943 122.461 119.600 -0.137 0.000 2.201 31 M HA 0.222 4.702 4.480 -0.000 0.000 0.345 31 M C -0.199 176.062 176.300 -0.064 0.000 1.352 31 M CA -0.001 55.246 55.300 -0.089 0.000 1.218 31 M CB 0.111 32.662 32.600 -0.082 0.000 1.512 31 M HN 0.024 nan 8.290 nan 0.000 0.447 32 R N 4.675 125.145 120.500 -0.050 0.000 2.229 32 R HA 0.231 4.571 4.340 -0.000 0.000 0.328 32 R C -0.452 175.831 176.300 -0.027 0.000 1.009 32 R CA -0.448 55.630 56.100 -0.036 0.000 0.864 32 R CB 0.655 30.937 30.300 -0.030 0.000 1.085 32 R HN 0.778 nan 8.270 nan 0.000 0.453 33 D N 1.936 122.321 120.400 -0.024 0.000 3.068 33 D HA -0.151 4.489 4.640 -0.000 0.000 0.218 33 D C 0.715 177.005 176.300 -0.017 0.000 1.145 33 D CA 1.354 55.343 54.000 -0.018 0.000 0.896 33 D CB -1.139 39.653 40.800 -0.013 0.000 1.105 33 D HN 1.072 nan 8.370 nan 0.000 0.423 34 G N 0.407 109.194 108.800 -0.023 0.000 2.168 34 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.257 34 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.257 34 G C 0.231 175.122 174.900 -0.016 0.000 0.997 34 G CA 0.764 45.851 45.100 -0.021 0.000 0.708 34 G HN 0.454 nan 8.290 nan 0.000 0.520 35 K N 0.252 120.641 120.400 -0.018 0.000 2.180 35 K HA 0.274 4.594 4.320 -0.000 0.000 0.250 35 K C 1.411 178.003 176.600 -0.013 0.000 1.135 35 K CA -0.145 56.136 56.287 -0.011 0.000 1.037 35 K CB 0.642 33.136 32.500 -0.009 0.000 1.624 35 K HN 0.308 nan 8.250 nan 0.000 0.382 36 K N 1.612 122.007 120.400 -0.009 0.000 2.288 36 K HA -0.123 4.197 4.320 -0.000 0.000 0.201 36 K C 1.542 178.152 176.600 0.016 0.000 1.048 36 K CA 0.853 57.136 56.287 -0.008 0.000 0.956 36 K CB 0.190 32.687 32.500 -0.004 0.000 0.746 36 K HN 0.358 nan 8.250 nan 0.000 0.461 37 N N 0.805 119.520 118.700 0.025 0.000 2.109 37 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 37 N C 1.522 177.060 175.510 0.046 0.000 1.034 37 N CA 0.811 53.888 53.050 0.045 0.000 0.846 37 N CB 0.006 38.515 38.487 0.036 0.000 1.010 37 N HN 0.153 nan 8.380 nan 0.000 0.425 38 L N 0.842 122.081 121.223 0.027 0.000 2.610 38 L HA 0.167 4.507 4.340 -0.000 0.000 0.232 38 L C 1.609 178.489 176.870 0.016 0.000 1.149 38 L CA 0.481 55.336 54.840 0.024 0.000 0.872 38 L CB -0.385 41.681 42.059 0.013 0.000 0.992 38 L HN 0.174 nan 8.230 nan 0.000 0.447 39 A N -1.337 121.488 122.820 0.008 0.000 1.963 39 A HA 0.345 4.665 4.320 -0.000 0.000 0.211 39 A C 2.283 179.864 177.584 -0.007 0.000 1.380 39 A CA 0.583 52.608 52.037 -0.019 0.000 0.690 39 A CB -0.898 18.070 19.000 -0.053 0.000 1.060 39 A HN 0.299 nan 8.150 nan 0.000 0.498 40 A N 0.220 123.043 122.820 0.006 0.000 2.024 40 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 40 A C 2.186 179.831 177.584 0.101 0.000 1.164 40 A CA 1.883 53.926 52.037 0.011 0.000 0.643 40 A CB -0.568 18.475 19.000 0.072 0.000 0.806 40 A HN 0.561 nan 8.150 nan 0.000 0.451 41 R N 0.011 120.600 120.500 0.148 0.000 2.080 41 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 41 R C 1.938 178.321 176.300 0.138 0.000 1.137 41 R CA 1.988 58.199 56.100 0.185 0.000 0.943 41 R CB -0.486 29.882 30.300 0.113 0.000 0.846 41 R HN 0.526 nan 8.270 nan 0.000 0.431 42 I N 0.578 121.199 120.570 0.084 0.000 2.151 42 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 42 I C 2.372 178.546 176.117 0.096 0.000 1.080 42 I CA 1.532 62.873 61.300 0.067 0.000 1.339 42 I CB -0.561 37.462 38.000 0.038 0.000 1.039 42 I HN 0.230 nan 8.210 nan 0.000 0.409 43 F N 1.455 121.351 119.950 -0.090 0.000 2.091 43 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 43 F C 2.364 178.112 175.800 -0.087 0.000 1.103 43 F CA 1.572 59.494 58.000 -0.129 0.000 1.228 43 F CB -0.979 37.830 39.000 -0.319 0.000 0.984 43 F HN 0.030 nan 8.300 nan 0.000 0.477 44 Y N 0.148 120.336 120.300 -0.187 0.000 2.352 44 Y HA -0.185 4.365 4.550 -0.000 0.000 0.292 44 Y C 2.012 177.807 175.900 -0.174 0.000 1.136 44 Y CA 0.609 58.533 58.100 -0.294 0.000 1.227 44 Y CB -0.310 38.094 38.460 -0.093 0.000 0.991 44 Y HN 0.051 nan 8.280 nan 0.000 0.545 45 D N -0.398 120.038 120.400 0.059 0.000 2.347 45 D HA -0.054 4.586 4.640 -0.000 0.000 0.215 45 D C 1.909 178.208 176.300 -0.002 0.000 0.976 45 D CA 0.844 54.863 54.000 0.032 0.000 0.884 45 D CB -0.057 40.764 40.800 0.037 0.000 0.915 45 D HN 0.356 nan 8.370 nan 0.000 0.526 46 A N -0.040 122.758 122.820 -0.036 0.000 1.911 46 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 46 A C 2.254 179.808 177.584 -0.051 0.000 1.189 46 A CA 0.504 52.526 52.037 -0.025 0.000 0.639 46 A CB -0.636 18.384 19.000 0.034 0.000 0.839 46 A HN 0.346 nan 8.150 nan 0.000 0.449 47 C N 0.242 119.446 119.300 -0.161 0.000 2.409 47 C HA -0.075 4.385 4.460 -0.000 0.000 0.284 47 C C 2.370 177.350 174.990 -0.017 0.000 1.354 47 C CA 1.224 60.169 59.018 -0.121 0.000 1.787 47 C CB -1.211 26.421 27.740 -0.180 0.000 1.900 47 C HN 0.558 nan 8.230 nan 0.000 0.520 48 K N 0.378 120.773 120.400 -0.009 0.000 2.361 48 K HA 0.138 4.457 4.320 -0.000 0.000 0.196 48 K C 1.482 178.096 176.600 0.023 0.000 1.039 48 K CA 0.533 56.827 56.287 0.011 0.000 1.001 48 K CB 0.046 32.551 32.500 0.009 0.000 0.795 48 K HN 0.420 nan 8.250 nan 0.000 0.495 49 I N 1.020 121.607 120.570 0.028 0.000 3.226 49 I HA -0.103 4.067 4.170 -0.000 0.000 0.277 49 I C 1.843 178.005 176.117 0.074 0.000 1.243 49 I CA 0.738 62.072 61.300 0.056 0.000 1.459 49 I CB -0.446 37.587 38.000 0.056 0.000 1.093 49 I HN 0.063 nan 8.210 nan 0.000 0.453 50 I N 0.615 121.220 120.570 0.058 0.000 2.185 50 I HA -0.154 4.016 4.170 -0.000 0.000 0.235 50 I C 2.264 178.411 176.117 0.051 0.000 1.069 50 I CA 1.049 62.387 61.300 0.063 0.000 1.354 50 I CB -1.414 36.620 38.000 0.057 0.000 1.093 50 I HN 0.219 nan 8.210 nan 0.000 0.411 51 Q N 0.915 120.740 119.800 0.041 0.000 2.522 51 Q HA -0.175 4.165 4.340 -0.000 0.000 0.216 51 Q C 0.807 176.825 176.000 0.029 0.000 0.986 51 Q CA 0.886 56.710 55.803 0.034 0.000 0.901 51 Q CB -0.181 28.574 28.738 0.028 0.000 0.954 51 Q HN 0.489 nan 8.270 nan 0.000 0.502 52 E N -0.423 119.798 120.200 0.035 0.000 2.569 52 E HA 0.157 4.507 4.350 -0.000 0.000 0.205 52 E C 0.109 176.731 176.600 0.037 0.000 1.006 52 E CA 0.015 56.435 56.400 0.033 0.000 0.985 52 E CB 0.659 30.379 29.700 0.033 0.000 1.060 52 E HN 0.185 nan 8.360 nan 0.000 0.460 53 K N -0.324 120.099 120.400 0.038 0.000 2.744 53 K HA 0.092 4.412 4.320 -0.000 0.000 0.165 53 K C -0.516 176.101 176.600 0.028 0.000 1.171 53 K CA 0.038 56.345 56.287 0.033 0.000 1.150 53 K CB 1.306 33.833 32.500 0.045 0.000 0.862 53 K HN -0.052 nan 8.250 nan 0.000 0.460 54 T N -1.976 112.595 114.554 0.029 0.000 3.880 54 T HA 0.090 4.440 4.350 -0.000 0.000 0.443 54 T C 0.611 175.327 174.700 0.028 0.000 1.266 54 T CA 0.102 62.218 62.100 0.027 0.000 1.080 54 T CB 0.617 69.505 68.868 0.032 0.000 1.355 54 T HN 0.202 nan 8.240 nan 0.000 0.440 55 G N 2.726 111.539 108.800 0.022 0.000 2.501 55 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.220 55 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.220 55 G C 0.599 175.515 174.900 0.027 0.000 1.114 55 G CA 0.464 45.577 45.100 0.021 0.000 0.757 55 G HN 0.733 nan 8.290 nan 0.000 0.559 56 Q N 1.710 121.529 119.800 0.032 0.000 2.264 56 Q HA 0.088 4.428 4.340 -0.000 0.000 0.296 56 Q C -0.160 175.871 176.000 0.051 0.000 1.103 56 Q CA 0.326 56.153 55.803 0.040 0.000 0.967 56 Q CB 0.454 29.218 28.738 0.043 0.000 1.090 56 Q HN 0.598 nan 8.270 nan 0.000 0.379 57 E N 4.368 124.601 120.200 0.055 0.000 2.299 57 E HA 0.146 4.496 4.350 -0.000 0.000 0.272 57 E C -2.209 174.452 176.600 0.102 0.000 1.043 57 E CA -2.144 54.299 56.400 0.072 0.000 0.895 57 E CB -0.161 29.578 29.700 0.063 0.000 1.011 57 E HN 0.229 nan 8.360 nan 0.000 0.432 58 P HA -0.102 nan 4.420 nan 0.000 0.245 58 P C -0.682 176.686 177.300 0.113 0.000 1.347 58 P CA 0.369 63.526 63.100 0.095 0.000 1.314 58 P CB 0.206 31.924 31.700 0.031 0.000 1.679 59 L N 2.931 124.232 121.223 0.131 0.000 1.978 59 L HA 0.253 4.593 4.340 -0.000 0.000 0.210 59 L C 1.540 178.509 176.870 0.165 0.000 1.184 59 L CA 1.151 56.076 54.840 0.141 0.000 1.208 59 L CB -0.182 41.978 42.059 0.170 0.000 2.497 59 L HN -0.219 nan 8.230 nan 0.000 0.519 60 K N -0.084 120.393 120.400 0.129 0.000 2.361 60 K HA 0.299 4.619 4.320 -0.000 0.000 0.196 60 K C 1.499 178.162 176.600 0.106 0.000 1.039 60 K CA 1.039 57.389 56.287 0.106 0.000 1.001 60 K CB -0.011 32.533 32.500 0.074 0.000 0.795 60 K HN 0.243 nan 8.250 nan 0.000 0.495 61 V N 0.515 120.506 119.914 0.129 0.000 3.510 61 V HA -0.049 4.071 4.120 -0.000 0.000 0.270 61 V C 1.189 177.381 176.094 0.164 0.000 1.201 61 V CA 1.033 63.405 62.300 0.119 0.000 1.166 61 V CB -0.565 31.331 31.823 0.122 0.000 0.825 61 V HN 0.130 nan 8.190 nan 0.000 0.484 62 F N 0.865 120.793 119.950 -0.036 0.000 2.539 62 F HA 0.255 4.782 4.527 -0.000 0.000 0.277 62 F C 2.105 177.863 175.800 -0.071 0.000 0.925 62 F CA 0.766 58.713 58.000 -0.089 0.000 1.193 62 F CB 0.020 38.969 39.000 -0.085 0.000 1.128 62 F HN -0.077 nan 8.300 nan 0.000 0.740 63 K N 0.503 120.999 120.400 0.160 0.000 2.520 63 K HA -0.190 4.130 4.320 -0.000 0.000 0.197 63 K C 1.659 178.262 176.600 0.005 0.000 1.043 63 K CA 1.262 57.587 56.287 0.063 0.000 0.944 63 K CB -0.091 32.460 32.500 0.086 0.000 0.770 63 K HN 0.262 nan 8.250 nan 0.000 0.480 64 Q N -1.232 118.567 119.800 -0.002 0.000 2.481 64 Q HA 0.337 4.677 4.340 -0.000 0.000 0.219 64 Q C 1.721 177.690 176.000 -0.053 0.000 0.920 64 Q CA 1.259 57.053 55.803 -0.015 0.000 0.915 64 Q CB -0.162 28.582 28.738 0.009 0.000 1.057 64 Q HN 0.192 nan 8.270 nan 0.000 0.581 65 A N -0.279 122.489 122.820 -0.088 0.000 2.015 65 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 65 A C 1.907 179.378 177.584 -0.189 0.000 1.163 65 A CA 1.506 53.468 52.037 -0.126 0.000 0.646 65 A CB -0.351 18.559 19.000 -0.150 0.000 0.806 65 A HN 0.237 nan 8.150 nan 0.000 0.448 66 V N -0.591 119.159 119.914 -0.273 0.000 3.235 66 V HA -0.043 4.077 4.120 -0.000 0.000 0.259 66 V C 2.234 178.244 176.094 -0.141 0.000 1.133 66 V CA 1.828 63.957 62.300 -0.286 0.000 1.128 66 V CB 0.038 31.599 31.823 -0.435 0.000 0.757 66 V HN 0.612 nan 8.190 nan 0.000 0.469 67 E N 0.595 120.739 120.200 -0.094 0.000 2.276 67 E HA 0.001 4.351 4.350 -0.000 0.000 0.193 67 E C 1.718 178.302 176.600 -0.027 0.000 0.983 67 E CA 0.483 56.855 56.400 -0.047 0.000 0.861 67 E CB -0.053 29.629 29.700 -0.029 0.000 0.817 67 E HN 0.438 nan 8.360 nan 0.000 0.485 68 N N -0.268 118.415 118.700 -0.029 0.000 2.449 68 N HA -0.002 4.738 4.740 -0.000 0.000 0.191 68 N C 0.468 175.983 175.510 0.009 0.000 1.161 68 N CA 0.273 53.317 53.050 -0.010 0.000 0.863 68 N CB 1.063 39.542 38.487 -0.013 0.000 0.980 68 N HN 0.067 nan 8.380 nan 0.000 0.458 69 V N -0.098 119.825 119.914 0.015 0.000 3.612 69 V HA 0.091 4.211 4.120 -0.000 0.000 0.268 69 V C 0.700 176.868 176.094 0.123 0.000 1.365 69 V CA -0.020 62.330 62.300 0.083 0.000 1.044 69 V CB 0.490 32.363 31.823 0.084 0.000 0.820 69 V HN 0.034 nan 8.190 nan 0.000 0.444 70 K N 3.653 124.080 120.400 0.044 0.000 2.366 70 K HA 0.074 4.394 4.320 -0.000 0.000 0.279 70 K C -2.347 174.296 176.600 0.071 0.000 1.098 70 K CA -0.850 55.454 56.287 0.029 0.000 1.087 70 K CB 0.320 32.815 32.500 -0.008 0.000 0.901 70 K HN 0.283 nan 8.250 nan 0.000 0.463 71 P HA 0.086 nan 4.420 nan 0.000 0.276 71 P C -0.046 177.293 177.300 0.065 0.000 1.253 71 P CA -0.251 62.933 63.100 0.139 0.000 0.766 71 P CB 1.424 33.283 31.700 0.265 0.000 0.845 72 R N 3.238 123.766 120.500 0.047 0.000 2.081 72 R HA 0.129 4.469 4.340 -0.000 0.000 0.235 72 R C 0.879 177.193 176.300 0.022 0.000 1.131 72 R CA 1.603 57.718 56.100 0.025 0.000 0.960 72 R CB -0.238 30.075 30.300 0.020 0.000 0.856 72 R HN 0.563 nan 8.270 nan 0.000 0.436 73 M N -0.328 119.293 119.600 0.035 0.000 2.365 73 M HA 0.214 4.694 4.480 -0.000 0.000 0.287 73 M C -0.977 175.352 176.300 0.048 0.000 1.154 73 M CA -0.653 54.666 55.300 0.030 0.000 0.941 73 M CB 3.097 35.712 32.600 0.024 0.000 1.704 73 M HN 0.049 nan 8.290 nan 0.000 0.479 74 E N 1.567 121.794 120.200 0.046 0.000 2.476 74 E HA 0.817 5.167 4.350 -0.000 0.000 0.246 74 E C -1.177 175.449 176.600 0.044 0.000 0.872 74 E CA -0.992 55.446 56.400 0.064 0.000 0.867 74 E CB 1.701 31.462 29.700 0.102 0.000 1.533 74 E HN 0.438 nan 8.360 nan 0.000 0.399 75 V N -1.276 118.669 119.914 0.053 0.000 2.459 75 V HA 0.655 4.775 4.120 -0.000 0.000 0.295 75 V C -0.539 175.594 176.094 0.064 0.000 1.029 75 V CA -0.933 61.398 62.300 0.051 0.000 0.874 75 V CB 1.039 32.886 31.823 0.040 0.000 0.985 75 V HN 0.596 nan 8.190 nan 0.000 0.438 76 R N 2.993 123.546 120.500 0.088 0.000 2.422 76 R HA 0.506 4.846 4.340 -0.000 0.000 0.307 76 R C 0.108 176.606 176.300 0.331 0.000 1.004 76 R CA -0.257 55.932 56.100 0.148 0.000 0.882 76 R CB 2.081 32.376 30.300 -0.008 0.000 1.164 76 R HN 1.028 nan 8.270 nan 0.000 0.489 77 S N 2.753 118.611 115.700 0.265 0.000 2.579 77 S HA 0.330 4.800 4.470 -0.000 0.000 0.275 77 S C 0.262 174.975 174.600 0.189 0.000 1.345 77 S CA -0.488 57.834 58.200 0.203 0.000 1.031 77 S CB 1.899 65.153 63.200 0.090 0.000 0.892 77 S HN 0.684 nan 8.310 nan 0.000 0.529 78 R N 0.402 120.876 120.500 -0.043 0.000 2.795 78 R HA 0.574 4.914 4.340 -0.000 0.000 0.268 78 R C -1.634 174.488 176.300 -0.295 0.000 1.041 78 R CA -0.990 54.864 56.100 -0.410 0.000 0.927 78 R CB 1.531 31.379 30.300 -0.753 0.000 1.235 78 R HN 0.849 nan 8.270 nan 0.000 0.463 79 R N 1.723 121.999 120.500 -0.372 0.000 2.569 79 R HA 0.233 4.573 4.340 -0.000 0.000 0.293 79 R C -0.218 175.886 176.300 -0.326 0.000 1.186 79 R CA -0.336 55.577 56.100 -0.312 0.000 0.956 79 R CB 1.690 31.847 30.300 -0.238 0.000 1.196 79 R HN 0.446 nan 8.270 nan 0.000 0.444 80 V N 2.192 121.891 119.914 -0.359 0.000 2.970 80 V HA 0.208 4.328 4.120 -0.000 0.000 0.260 80 V C 0.873 176.836 176.094 -0.219 0.000 1.100 80 V CA 1.128 63.250 62.300 -0.298 0.000 1.122 80 V CB 0.121 31.758 31.823 -0.309 0.000 0.721 80 V HN 0.968 nan 8.190 nan 0.000 0.483 81 G N -1.191 107.472 108.800 -0.229 0.000 2.588 81 G HA2 0.477 4.437 3.960 -0.000 0.000 0.239 81 G HA3 0.477 4.437 3.960 -0.000 0.000 0.239 81 G C 0.330 175.129 174.900 -0.170 0.000 1.275 81 G CA -0.511 44.489 45.100 -0.165 0.000 1.181 81 G HN 1.089 nan 8.290 nan 0.000 0.595 82 G N -0.396 108.311 108.800 -0.156 0.000 2.225 82 G HA2 0.215 4.175 3.960 -0.000 0.000 0.267 82 G HA3 0.215 4.175 3.960 -0.000 0.000 0.267 82 G C 0.690 175.465 174.900 -0.209 0.000 1.024 82 G CA 1.209 46.226 45.100 -0.138 0.000 0.784 82 G HN 2.385 nan 8.290 nan 0.000 0.507 83 A N -0.250 122.379 122.820 -0.318 0.000 2.277 83 A HA 0.708 5.028 4.320 -0.000 0.000 0.318 83 A C 0.283 177.608 177.584 -0.433 0.000 1.339 83 A CA -0.542 51.134 52.037 -0.603 0.000 0.875 83 A CB 0.490 18.960 19.000 -0.882 0.000 1.158 83 A HN 0.251 nan 8.150 nan 0.000 0.514 84 N N 1.703 120.256 118.700 -0.245 0.000 2.802 84 N HA 0.158 4.898 4.740 -0.000 0.000 0.288 84 N C -1.172 174.423 175.510 0.142 0.000 1.268 84 N CA 0.197 53.224 53.050 -0.039 0.000 1.035 84 N CB -0.305 38.192 38.487 0.017 0.000 1.353 84 N HN 0.730 nan 8.380 nan 0.000 0.522 85 Y N 1.126 121.387 120.300 -0.064 0.000 2.383 85 Y HA 0.099 4.649 4.550 -0.000 0.000 0.344 85 Y C 0.705 176.514 175.900 -0.151 0.000 0.986 85 Y CA -1.124 56.892 58.100 -0.140 0.000 1.175 85 Y CB 0.607 39.075 38.460 0.013 0.000 1.152 85 Y HN 0.243 nan 8.280 nan 0.000 0.511 86 Q N 2.336 122.101 119.800 -0.057 0.000 2.730 86 Q HA 0.355 4.695 4.340 -0.000 0.000 0.244 86 Q C -0.915 175.061 176.000 -0.040 0.000 1.176 86 Q CA -0.595 55.202 55.803 -0.010 0.000 1.024 86 Q CB 0.425 29.157 28.738 -0.010 0.000 1.215 86 Q HN 0.431 nan 8.270 nan 0.000 0.542 87 V N 3.735 123.688 119.914 0.066 0.000 2.814 87 V HA 0.070 4.190 4.120 -0.000 0.000 0.307 87 V C -1.647 174.509 176.094 0.104 0.000 1.089 87 V CA -0.619 61.755 62.300 0.124 0.000 1.212 87 V CB -0.027 31.987 31.823 0.318 0.000 0.912 87 V HN 0.706 nan 8.190 nan 0.000 0.497 88 P HA 0.609 nan 4.420 nan 0.000 0.293 88 P C -0.954 176.383 177.300 0.060 0.000 1.291 88 P CA -0.619 62.517 63.100 0.061 0.000 0.867 88 P CB 1.887 33.620 31.700 0.055 0.000 1.074 89 M N -1.331 118.286 119.600 0.028 0.000 2.790 89 M HA 0.434 4.914 4.480 -0.000 0.000 0.272 89 M C -0.912 175.381 176.300 -0.012 0.000 1.168 89 M CA -0.953 54.350 55.300 0.006 0.000 0.829 89 M CB 1.675 34.259 32.600 -0.026 0.000 1.675 89 M HN 0.086 nan 8.290 nan 0.000 0.505 90 E N 0.816 121.006 120.200 -0.018 0.000 2.492 90 E HA 0.288 4.638 4.350 -0.000 0.000 0.266 90 E C -0.859 175.718 176.600 -0.037 0.000 1.187 90 E CA -0.055 56.332 56.400 -0.021 0.000 1.036 90 E CB 0.613 30.300 29.700 -0.023 0.000 0.994 90 E HN 0.405 nan 8.360 nan 0.000 0.468 91 V N 1.042 120.937 119.914 -0.032 0.000 2.604 91 V HA 0.147 4.267 4.120 -0.000 0.000 0.305 91 V C 0.042 176.106 176.094 -0.050 0.000 1.043 91 V CA -0.903 61.371 62.300 -0.044 0.000 0.888 91 V CB 1.766 33.571 31.823 -0.030 0.000 0.995 91 V HN 0.644 nan 8.190 nan 0.000 0.429 92 S N 6.074 121.735 115.700 -0.065 0.000 2.525 92 S HA 0.159 4.629 4.470 -0.000 0.000 0.285 92 S C -0.649 173.918 174.600 -0.056 0.000 1.283 92 S CA -0.777 57.386 58.200 -0.061 0.000 1.072 92 S CB 0.821 63.979 63.200 -0.070 0.000 0.867 92 S HN 0.702 nan 8.310 nan 0.000 0.492 93 P HA -0.211 nan 4.420 nan 0.000 0.217 93 P C 1.151 178.421 177.300 -0.050 0.000 1.151 93 P CA 1.395 64.470 63.100 -0.040 0.000 0.849 93 P CB 0.084 31.767 31.700 -0.029 0.000 0.787 94 R N -0.302 120.167 120.500 -0.051 0.000 2.070 94 R HA -0.106 4.234 4.340 -0.000 0.000 0.232 94 R C 2.797 179.050 176.300 -0.078 0.000 1.138 94 R CA 1.507 57.573 56.100 -0.057 0.000 0.936 94 R CB -0.707 29.562 30.300 -0.051 0.000 0.839 94 R HN 0.125 nan 8.270 nan 0.000 0.429 95 R N 1.337 121.784 120.500 -0.088 0.000 2.094 95 R HA -0.231 4.109 4.340 -0.000 0.000 0.239 95 R C 2.270 178.481 176.300 -0.149 0.000 1.137 95 R CA 2.058 58.088 56.100 -0.117 0.000 0.943 95 R CB -0.210 30.023 30.300 -0.112 0.000 0.850 95 R HN 0.319 nan 8.270 nan 0.000 0.433 96 Q N 0.120 119.847 119.800 -0.123 0.000 2.084 96 Q HA -0.376 3.964 4.340 -0.000 0.000 0.215 96 Q C 2.250 178.151 176.000 -0.164 0.000 1.020 96 Q CA 2.595 58.321 55.803 -0.129 0.000 0.887 96 Q CB -0.340 28.353 28.738 -0.075 0.000 0.975 96 Q HN 0.547 nan 8.270 nan 0.000 0.413 97 Q N 0.067 119.791 119.800 -0.127 0.000 2.045 97 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 97 Q C 2.190 178.091 176.000 -0.165 0.000 0.991 97 Q CA 2.081 57.809 55.803 -0.125 0.000 0.851 97 Q CB -0.037 28.650 28.738 -0.085 0.000 0.911 97 Q HN 0.262 nan 8.270 nan 0.000 0.418 98 S N 0.554 116.150 115.700 -0.174 0.000 2.359 98 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 98 S C 1.877 176.273 174.600 -0.340 0.000 1.035 98 S CA 1.375 59.454 58.200 -0.202 0.000 1.018 98 S CB -0.340 62.754 63.200 -0.176 0.000 0.876 98 S HN 0.364 nan 8.310 nan 0.000 0.448 99 L N 0.961 121.889 121.223 -0.492 0.000 2.046 99 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 99 L C 2.732 179.031 176.870 -0.951 0.000 1.077 99 L CA 1.079 55.312 54.840 -1.012 0.000 0.747 99 L CB -0.856 40.509 42.059 -1.157 0.000 0.896 99 L HN 0.318 nan 8.230 nan 0.000 0.432 100 A N 0.846 123.400 122.820 -0.443 0.000 1.827 100 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 100 A C 2.196 179.722 177.584 -0.098 0.000 1.212 100 A CA 1.630 53.571 52.037 -0.160 0.000 0.624 100 A CB -1.065 17.858 19.000 -0.129 0.000 0.853 100 A HN 0.296 nan 8.150 nan 0.000 0.450 101 L N -0.932 120.229 121.223 -0.103 0.000 2.054 101 L HA -0.324 4.016 4.340 -0.000 0.000 0.220 101 L C 2.852 179.762 176.870 0.067 0.000 1.081 101 L CA 2.277 57.136 54.840 0.032 0.000 0.780 101 L CB -0.635 41.456 42.059 0.052 0.000 0.893 101 L HN 0.497 nan 8.230 nan 0.000 0.438 102 R N -0.529 119.928 120.500 -0.072 0.000 2.082 102 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 102 R C 2.260 178.614 176.300 0.091 0.000 1.136 102 R CA 2.113 58.176 56.100 -0.062 0.000 0.935 102 R CB -0.312 29.866 30.300 -0.203 0.000 0.842 102 R HN 0.352 nan 8.270 nan 0.000 0.430 103 W N 0.690 121.995 121.300 0.008 0.000 2.364 103 W HA -0.156 4.504 4.660 -0.000 0.000 0.281 103 W C 1.918 178.451 176.519 0.023 0.000 1.219 103 W CA 0.403 57.752 57.345 0.006 0.000 1.220 103 W CB -0.645 28.811 29.460 -0.007 0.000 1.127 103 W HN 0.219 nan 8.180 nan 0.000 0.556 104 L N -0.549 120.830 121.223 0.259 0.000 2.005 104 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 104 L C 2.227 179.233 176.870 0.227 0.000 1.072 104 L CA 1.417 56.384 54.840 0.211 0.000 0.744 104 L CB -1.673 40.498 42.059 0.187 0.000 0.895 104 L HN -0.142 nan 8.230 nan 0.000 0.433 105 V N -0.272 119.768 119.914 0.211 0.000 2.237 105 V HA -0.304 3.816 4.120 -0.000 0.000 0.245 105 V C 2.545 178.688 176.094 0.082 0.000 1.046 105 V CA 1.485 63.841 62.300 0.094 0.000 1.007 105 V CB -0.826 30.973 31.823 -0.040 0.000 0.638 105 V HN 0.450 nan 8.190 nan 0.000 0.445 106 Q N 0.221 120.079 119.800 0.097 0.000 2.082 106 Q HA -0.312 4.028 4.340 -0.000 0.000 0.211 106 Q C 2.434 178.482 176.000 0.079 0.000 1.002 106 Q CA 2.272 58.130 55.803 0.090 0.000 0.868 106 Q CB -0.617 28.205 28.738 0.140 0.000 0.931 106 Q HN 0.678 nan 8.270 nan 0.000 0.414 107 A N 1.102 123.981 122.820 0.098 0.000 1.873 107 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 107 A C 2.358 179.982 177.584 0.067 0.000 1.193 107 A CA 1.990 54.068 52.037 0.068 0.000 0.629 107 A CB -1.133 17.911 19.000 0.073 0.000 0.826 107 A HN 0.463 nan 8.150 nan 0.000 0.447 108 A N 0.354 123.227 122.820 0.088 0.000 1.873 108 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 108 A C 1.713 179.329 177.584 0.054 0.000 1.193 108 A CA 1.814 53.901 52.037 0.084 0.000 0.629 108 A CB -0.816 18.250 19.000 0.111 0.000 0.826 108 A HN 0.576 nan 8.150 nan 0.000 0.447 109 N N -0.122 118.604 118.700 0.042 0.000 2.666 109 N HA -0.086 4.654 4.740 -0.000 0.000 0.194 109 N C 1.376 176.901 175.510 0.025 0.000 1.220 109 N CA 0.885 53.950 53.050 0.025 0.000 0.928 109 N CB -0.058 38.438 38.487 0.016 0.000 0.997 109 N HN 0.727 nan 8.380 nan 0.000 0.447 110 Q N -0.256 119.563 119.800 0.031 0.000 2.462 110 Q HA 0.162 4.502 4.340 -0.000 0.000 0.224 110 Q C 0.294 176.311 176.000 0.028 0.000 0.911 110 Q CA -0.228 55.590 55.803 0.026 0.000 0.925 110 Q CB 0.550 29.302 28.738 0.023 0.000 1.063 110 Q HN 0.187 nan 8.270 nan 0.000 0.572 111 R N 1.726 122.249 120.500 0.039 0.000 2.715 111 R HA -0.115 4.225 4.340 -0.000 0.000 0.266 111 R C -1.905 174.420 176.300 0.041 0.000 0.981 111 R CA -0.181 55.948 56.100 0.048 0.000 1.105 111 R CB -0.148 30.195 30.300 0.072 0.000 0.953 111 R HN 0.044 nan 8.270 nan 0.000 0.432 112 P HA -0.008 nan 4.420 nan 0.000 0.253 112 P C -0.963 176.363 177.300 0.043 0.000 1.260 112 P CA 0.560 63.683 63.100 0.038 0.000 0.800 112 P CB 0.288 32.009 31.700 0.035 0.000 1.162 113 E N 0.674 120.905 120.200 0.053 0.000 2.328 113 E HA 0.020 4.370 4.350 -0.000 0.000 0.265 113 E C 0.941 177.551 176.600 0.016 0.000 1.057 113 E CA 0.175 56.600 56.400 0.042 0.000 0.916 113 E CB 0.579 30.289 29.700 0.018 0.000 0.993 113 E HN 0.303 nan 8.360 nan 0.000 0.446 114 R N 2.392 122.902 120.500 0.016 0.000 2.092 114 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 114 R C 1.785 178.085 176.300 0.001 0.000 1.119 114 R CA 0.795 56.901 56.100 0.010 0.000 0.970 114 R CB -0.089 30.218 30.300 0.013 0.000 0.864 114 R HN 0.424 nan 8.270 nan 0.000 0.440 115 R N 0.097 120.593 120.500 -0.006 0.000 1.860 115 R HA -0.041 4.299 4.340 -0.000 0.000 0.139 115 R C 1.462 177.753 176.300 -0.015 0.000 0.745 115 R CA 1.507 57.600 56.100 -0.011 0.000 1.556 115 R CB -0.136 30.153 30.300 -0.019 0.000 0.584 115 R HN 0.260 nan 8.270 nan 0.000 0.653 116 A N -1.869 120.934 122.820 -0.028 0.000 2.731 116 A HA 0.262 4.582 4.320 -0.000 0.000 0.140 116 A C 1.569 179.136 177.584 -0.027 0.000 1.416 116 A CA 0.423 52.447 52.037 -0.020 0.000 2.054 116 A CB -1.091 17.905 19.000 -0.006 0.000 2.031 116 A HN 0.401 nan 8.150 nan 0.000 0.920 117 A N 0.769 123.581 122.820 -0.015 0.000 1.958 117 A HA -0.054 4.266 4.320 -0.000 0.000 0.221 117 A C 2.261 179.804 177.584 -0.069 0.000 1.178 117 A CA 3.408 55.444 52.037 -0.002 0.000 0.642 117 A CB -1.596 17.407 19.000 0.004 0.000 0.816 117 A HN 1.588 nan 8.150 nan 0.000 0.453 118 V N -1.587 118.231 119.914 -0.160 0.000 2.252 118 V HA -0.353 3.767 4.120 -0.000 0.000 0.249 118 V C 2.300 178.066 176.094 -0.546 0.000 1.056 118 V CA 2.202 64.235 62.300 -0.446 0.000 1.022 118 V CB -1.267 30.315 31.823 -0.402 0.000 0.641 118 V HN 0.580 nan 8.190 nan 0.000 0.445 119 R N 0.229 120.586 120.500 -0.239 0.000 2.094 119 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 119 R C 2.284 178.600 176.300 0.026 0.000 1.137 119 R CA 2.182 58.237 56.100 -0.075 0.000 0.943 119 R CB -0.762 29.534 30.300 -0.007 0.000 0.850 119 R HN 0.479 nan 8.270 nan 0.000 0.433 120 I N 1.094 121.705 120.570 0.068 0.000 2.163 120 I HA -0.271 3.899 4.170 -0.000 0.000 0.243 120 I C 2.621 178.858 176.117 0.200 0.000 1.085 120 I CA 1.728 63.149 61.300 0.202 0.000 1.347 120 I CB -0.786 37.387 38.000 0.288 0.000 1.044 120 I HN 0.186 nan 8.210 nan 0.000 0.408 121 A N -0.160 122.732 122.820 0.120 0.000 1.851 121 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 121 A C 2.277 179.987 177.584 0.209 0.000 1.195 121 A CA 2.154 54.273 52.037 0.136 0.000 0.622 121 A CB -1.389 17.655 19.000 0.074 0.000 0.831 121 A HN 0.574 nan 8.150 nan 0.000 0.444 122 H N -1.591 117.525 119.070 0.077 0.000 2.290 122 H HA -0.166 4.390 4.556 -0.000 0.000 0.298 122 H C 2.274 177.637 175.328 0.057 0.000 1.087 122 H CA 1.351 57.434 56.048 0.058 0.000 1.291 122 H CB 0.012 29.803 29.762 0.048 0.000 1.369 122 H HN 0.562 nan 8.280 nan 0.000 0.492 123 E N 1.287 121.610 120.200 0.206 0.000 2.160 123 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 123 E C 2.080 178.738 176.600 0.096 0.000 0.991 123 E CA 0.724 57.204 56.400 0.133 0.000 0.810 123 E CB -0.260 29.519 29.700 0.131 0.000 0.742 123 E HN 0.414 nan 8.360 nan 0.000 0.466 124 L N -0.681 120.608 121.223 0.111 0.000 2.156 124 L HA -0.101 4.239 4.340 -0.000 0.000 0.208 124 L C 2.396 179.299 176.870 0.055 0.000 1.095 124 L CA 0.965 55.842 54.840 0.060 0.000 0.770 124 L CB -0.232 41.896 42.059 0.115 0.000 0.914 124 L HN 0.257 nan 8.230 nan 0.000 0.439 125 M N -0.689 118.961 119.600 0.083 0.000 2.081 125 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 125 M C 1.716 178.037 176.300 0.035 0.000 1.075 125 M CA 1.758 57.094 55.300 0.060 0.000 1.133 125 M CB -0.573 32.067 32.600 0.066 0.000 1.330 125 M HN 0.074 nan 8.290 nan 0.000 0.414 126 D N 0.961 121.383 120.400 0.037 0.000 2.182 126 D HA -0.117 4.523 4.640 -0.000 0.000 0.201 126 D C 1.913 178.221 176.300 0.013 0.000 0.986 126 D CA 1.580 55.592 54.000 0.020 0.000 0.847 126 D CB -0.155 40.660 40.800 0.025 0.000 0.942 126 D HN 0.378 nan 8.370 nan 0.000 0.467 127 A N 0.468 123.296 122.820 0.013 0.000 1.970 127 A HA 0.200 4.520 4.320 -0.000 0.000 0.216 127 A C 2.212 179.788 177.584 -0.014 0.000 1.170 127 A CA 1.384 53.419 52.037 -0.004 0.000 0.645 127 A CB -0.549 18.441 19.000 -0.016 0.000 0.816 127 A HN 0.221 nan 8.150 nan 0.000 0.447 128 A N -0.253 122.563 122.820 -0.008 0.000 1.930 128 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 128 A C 1.738 179.322 177.584 0.001 0.000 1.175 128 A CA 1.409 53.443 52.037 -0.005 0.000 0.627 128 A CB -0.382 18.627 19.000 0.014 0.000 0.815 128 A HN 0.553 nan 8.150 nan 0.000 0.443 129 E N 0.058 120.261 120.200 0.005 0.000 2.301 129 E HA 0.247 4.597 4.350 -0.000 0.000 0.195 129 E C 0.972 177.572 176.600 -0.001 0.000 1.171 129 E CA 0.207 56.609 56.400 0.003 0.000 1.142 129 E CB -0.952 28.750 29.700 0.004 0.000 1.218 129 E HN 0.604 nan 8.360 nan 0.000 0.448 130 G N 2.612 111.410 108.800 -0.003 0.000 2.420 130 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.305 130 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.305 130 G C 0.329 175.225 174.900 -0.006 0.000 0.971 130 G CA 1.359 46.456 45.100 -0.005 0.000 0.843 130 G HN 0.491 nan 8.290 nan 0.000 0.512 131 K N -1.414 118.983 120.400 -0.005 0.000 3.350 131 K HA 0.552 4.872 4.320 -0.000 0.000 0.167 131 K C 0.289 176.886 176.600 -0.004 0.000 1.058 131 K CA -0.336 55.947 56.287 -0.007 0.000 0.783 131 K CB 0.574 33.070 32.500 -0.007 0.000 0.872 131 K HN 0.541 nan 8.250 nan 0.000 0.561 132 G N -0.622 108.177 108.800 -0.003 0.000 2.473 132 G HA2 0.469 4.429 3.960 -0.000 0.000 0.321 132 G HA3 0.469 4.429 3.960 -0.000 0.000 0.321 132 G C 0.745 175.642 174.900 -0.004 0.000 1.200 132 G CA -0.752 44.352 45.100 0.006 0.000 0.963 132 G HN 0.238 nan 8.290 nan 0.000 0.483 133 G N 0.202 109.003 108.800 0.002 0.000 2.517 133 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.222 133 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.222 133 G C 1.761 176.639 174.900 -0.036 0.000 1.109 133 G CA 1.834 46.924 45.100 -0.016 0.000 0.746 133 G HN 1.001 nan 8.290 nan 0.000 0.576 134 A N -0.123 122.696 122.820 -0.002 0.000 1.968 134 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 134 A C 2.479 180.050 177.584 -0.022 0.000 1.169 134 A CA 1.527 53.574 52.037 0.017 0.000 0.638 134 A CB -0.173 18.877 19.000 0.082 0.000 0.812 134 A HN 0.274 nan 8.150 nan 0.000 0.446 135 V N 0.059 119.957 119.914 -0.026 0.000 2.719 135 V HA -0.124 3.996 4.120 -0.000 0.000 0.252 135 V C 2.274 178.315 176.094 -0.088 0.000 1.065 135 V CA 1.455 63.734 62.300 -0.035 0.000 1.086 135 V CB -0.516 31.296 31.823 -0.019 0.000 0.700 135 V HN 0.336 nan 8.190 nan 0.000 0.467 136 K N 0.559 120.900 120.400 -0.098 0.000 2.103 136 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 136 K C 2.115 178.594 176.600 -0.202 0.000 1.048 136 K CA 1.180 57.396 56.287 -0.119 0.000 0.930 136 K CB -0.290 32.150 32.500 -0.100 0.000 0.716 136 K HN 0.300 nan 8.250 nan 0.000 0.444 137 K N 1.054 121.267 120.400 -0.313 0.000 2.217 137 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 137 K C 2.018 178.236 176.600 -0.636 0.000 1.051 137 K CA 0.654 56.581 56.287 -0.600 0.000 0.952 137 K CB 0.076 31.976 32.500 -0.999 0.000 0.736 137 K HN 0.146 nan 8.250 nan 0.000 0.453 138 K N 1.224 121.419 120.400 -0.342 0.000 2.001 138 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 138 K C 1.710 178.254 176.600 -0.094 0.000 1.048 138 K CA 1.567 57.775 56.287 -0.131 0.000 0.932 138 K CB 0.097 32.606 32.500 0.014 0.000 0.715 138 K HN -0.088 nan 8.250 nan 0.000 0.437 139 E N 0.883 121.030 120.200 -0.088 0.000 2.047 139 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 139 E C 1.618 178.173 176.600 -0.076 0.000 0.987 139 E CA 1.571 57.935 56.400 -0.060 0.000 0.799 139 E CB -0.235 29.436 29.700 -0.050 0.000 0.752 139 E HN 0.351 nan 8.360 nan 0.000 0.449 140 D N -0.551 119.777 120.400 -0.119 0.000 2.133 140 D HA -0.172 4.468 4.640 -0.000 0.000 0.192 140 D C 1.762 178.000 176.300 -0.103 0.000 1.001 140 D CA 1.226 55.155 54.000 -0.118 0.000 0.844 140 D CB -0.002 40.699 40.800 -0.166 0.000 0.944 140 D HN 0.016 nan 8.370 nan 0.000 0.447 141 V N 0.281 120.112 119.914 -0.139 0.000 2.358 141 V HA -0.176 3.944 4.120 -0.000 0.000 0.246 141 V C 2.176 178.268 176.094 -0.003 0.000 1.047 141 V CA 1.877 64.140 62.300 -0.062 0.000 1.035 141 V CB -0.443 31.361 31.823 -0.032 0.000 0.658 141 V HN 0.275 nan 8.190 nan 0.000 0.452 142 E N -0.512 119.685 120.200 -0.006 0.000 2.268 142 E HA -0.148 4.202 4.350 -0.000 0.000 0.195 142 E C 2.417 179.019 176.600 0.003 0.000 0.995 142 E CA 0.530 56.937 56.400 0.012 0.000 0.836 142 E CB -0.069 29.638 29.700 0.012 0.000 0.763 142 E HN 0.546 nan 8.360 nan 0.000 0.491 143 R N 0.251 120.743 120.500 -0.012 0.000 2.062 143 R HA -0.081 4.259 4.340 -0.000 0.000 0.231 143 R C 2.357 178.657 176.300 -0.001 0.000 1.136 143 R CA 1.200 57.294 56.100 -0.009 0.000 0.948 143 R CB -0.243 30.045 30.300 -0.020 0.000 0.845 143 R HN 0.176 nan 8.270 nan 0.000 0.430 144 M N 1.077 120.675 119.600 -0.003 0.000 2.089 144 M HA -0.099 4.381 4.480 -0.000 0.000 0.257 144 M C 1.425 177.733 176.300 0.013 0.000 1.071 144 M CA 1.184 56.486 55.300 0.003 0.000 1.096 144 M CB -1.259 31.343 32.600 0.003 0.000 1.330 144 M HN 0.068 nan 8.290 nan 0.000 0.403 145 A N 0.169 123.001 122.820 0.020 0.000 2.346 145 A HA 0.240 4.559 4.320 -0.000 0.000 0.252 145 A C 1.366 178.967 177.584 0.028 0.000 1.089 145 A CA 0.371 52.425 52.037 0.028 0.000 0.797 145 A CB 0.433 19.452 19.000 0.032 0.000 1.047 145 A HN 0.590 nan 8.150 nan 0.000 0.494 146 E N -0.848 119.373 120.200 0.035 0.000 4.807 146 E HA -0.357 3.993 4.350 -0.000 0.000 0.171 146 E C 1.410 178.031 176.600 0.036 0.000 1.266 146 E CA 2.591 59.011 56.400 0.032 0.000 2.327 146 E CB -1.826 27.887 29.700 0.022 0.000 1.829 146 E HN 1.453 nan 8.360 nan 0.000 0.414 147 A N 0.736 123.574 122.820 0.030 0.000 2.186 147 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 147 A C 1.480 179.096 177.584 0.053 0.000 1.159 147 A CA 1.671 53.727 52.037 0.031 0.000 0.680 147 A CB -0.642 18.370 19.000 0.021 0.000 0.787 147 A HN 0.512 nan 8.150 nan 0.000 0.467 148 N N -1.682 117.061 118.700 0.071 0.000 2.291 148 N HA 0.121 4.861 4.740 -0.000 0.000 0.244 148 N C 0.940 176.561 175.510 0.185 0.000 1.216 148 N CA -0.219 52.914 53.050 0.139 0.000 0.879 148 N CB 0.329 38.859 38.487 0.072 0.000 1.167 148 N HN 0.407 nan 8.380 nan 0.000 0.515 149 R N 1.465 122.026 120.500 0.101 0.000 2.417 149 R HA -0.050 4.290 4.340 -0.000 0.000 0.220 149 R C 1.767 178.104 176.300 0.061 0.000 1.128 149 R CA 0.781 56.928 56.100 0.078 0.000 1.048 149 R CB -0.079 30.245 30.300 0.040 0.000 0.835 149 R HN 0.225 nan 8.270 nan 0.000 0.483 150 A N -0.204 122.657 122.820 0.069 0.000 2.019 150 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 150 A C 0.338 177.752 177.584 -0.283 0.000 1.164 150 A CA 0.867 52.831 52.037 -0.122 0.000 0.644 150 A CB -0.164 18.719 19.000 -0.194 0.000 0.805 150 A HN 0.433 nan 8.150 nan 0.000 0.449 151 Y N -0.998 119.232 120.300 -0.116 0.000 2.696 151 Y HA 0.552 5.102 4.550 -0.000 0.000 0.378 151 Y C 1.457 177.244 175.900 -0.188 0.000 1.012 151 Y CA -0.445 57.476 58.100 -0.299 0.000 1.396 151 Y CB -0.317 38.042 38.460 -0.168 0.000 1.415 151 Y HN 0.222 nan 8.280 nan 0.000 0.569 152 A N -0.375 122.470 122.820 0.042 0.000 2.081 152 A HA -0.078 4.242 4.320 -0.000 0.000 0.214 152 A C 1.566 179.201 177.584 0.085 0.000 1.158 152 A CA 0.679 52.764 52.037 0.079 0.000 0.724 152 A CB -0.554 18.492 19.000 0.076 0.000 0.826 152 A HN 0.661 nan 8.150 nan 0.000 0.463 153 H N -2.613 116.380 119.070 -0.127 0.000 2.592 153 H HA 0.176 4.732 4.556 -0.000 0.000 0.291 153 H C -0.403 175.037 175.328 0.187 0.000 1.052 153 H CA -0.227 55.786 56.048 -0.058 0.000 1.175 153 H CB -1.007 28.655 29.762 -0.166 0.000 1.378 153 H HN 0.678 nan 8.280 nan 0.000 0.576 154 Y N 0.955 121.218 120.300 -0.062 0.000 2.666 154 Y HA 0.326 4.876 4.550 -0.000 0.000 0.264 154 Y C 0.174 176.191 175.900 0.194 0.000 1.054 154 Y CA -0.815 57.308 58.100 0.038 0.000 1.121 154 Y CB 0.682 39.147 38.460 0.009 0.000 1.190 154 Y HN -0.003 nan 8.280 nan 0.000 0.587 155 R N 2.718 123.395 120.500 0.295 0.000 3.235 155 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 155 R C -0.074 176.347 176.300 0.201 0.000 1.475 155 R CA -0.363 55.859 56.100 0.203 0.000 1.405 155 R CB 0.037 30.397 30.300 0.100 0.000 1.266 155 R HN 0.328 nan 8.270 nan 0.000 0.650 156 W N 0.000 121.336 121.300 0.060 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.367 57.345 0.036 0.000 1.226 156 W CB 0.000 29.469 29.460 0.015 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535