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 2hgp_1_J 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 0.000 177.574 177.584 -0.017 0.000 1.274 2 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 2 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 3 R N 1.206 121.696 120.500 -0.016 0.000 2.397 3 R HA -0.119 4.221 4.340 -0.000 0.000 0.213 3 R C 1.323 177.613 176.300 -0.017 0.000 1.102 3 R CA 1.675 57.765 56.100 -0.017 0.000 1.040 3 R CB -0.560 29.731 30.300 -0.015 0.000 0.844 3 R HN 0.897 nan 8.270 nan 0.000 0.478 4 R N -3.363 117.128 120.500 -0.016 0.000 1.629 4 R HA 0.074 4.414 4.340 -0.000 0.000 0.035 4 R C 0.382 176.675 176.300 -0.012 0.000 0.790 4 R CA -0.443 55.648 56.100 -0.015 0.000 3.188 4 R CB -0.241 30.051 30.300 -0.014 0.000 0.805 4 R HN -0.146 nan 8.270 nan 0.000 0.563 5 R N 2.003 122.497 120.500 -0.010 0.000 2.445 5 R HA 0.363 4.703 4.340 -0.000 0.000 0.308 5 R C 0.304 176.599 176.300 -0.007 0.000 0.961 5 R CA -0.595 55.500 56.100 -0.008 0.000 0.862 5 R CB 1.646 31.943 30.300 -0.006 0.000 1.144 5 R HN -0.010 nan 8.270 nan 0.000 0.447 6 R N 3.399 123.895 120.500 -0.005 0.000 2.246 6 R HA -0.235 4.105 4.340 -0.000 0.000 0.266 6 R C 0.430 176.727 176.300 -0.004 0.000 1.163 6 R CA 2.004 58.102 56.100 -0.004 0.000 0.992 6 R CB -0.914 29.386 30.300 -0.001 0.000 0.895 6 R HN 0.898 nan 8.270 nan 0.000 0.465 7 A N 0.428 123.247 122.820 -0.003 0.000 2.475 7 A HA -0.219 4.101 4.320 -0.000 0.000 0.295 7 A C -0.007 177.577 177.584 -0.001 0.000 1.457 7 A CA 0.744 52.780 52.037 -0.003 0.000 0.734 7 A CB -2.170 16.827 19.000 -0.005 0.000 1.118 7 A HN 0.568 nan 8.150 nan 0.000 0.400 8 E N -1.383 118.818 120.200 0.001 0.000 2.966 8 E HA 0.081 4.431 4.350 -0.000 0.000 0.301 8 E C -0.051 176.553 176.600 0.005 0.000 1.022 8 E CA 0.595 56.998 56.400 0.004 0.000 1.022 8 E CB 0.085 29.788 29.700 0.005 0.000 1.097 8 E HN 1.085 nan 8.360 nan 0.000 0.469 9 V N 3.234 123.154 119.914 0.008 0.000 2.313 9 V HA 0.086 4.206 4.120 -0.000 0.000 0.252 9 V C 0.588 176.690 176.094 0.013 0.000 1.112 9 V CA -0.086 62.221 62.300 0.011 0.000 0.984 9 V CB -1.019 30.813 31.823 0.014 0.000 1.157 9 V HN 0.659 nan 8.190 nan 0.000 0.493 10 R N 2.966 123.473 120.500 0.011 0.000 2.523 10 R HA 0.099 4.439 4.340 -0.000 0.000 0.281 10 R C -0.066 176.243 176.300 0.015 0.000 0.969 10 R CA -0.309 55.798 56.100 0.011 0.000 1.093 10 R CB 0.321 30.626 30.300 0.008 0.000 0.917 10 R HN 0.539 nan 8.270 nan 0.000 0.408 11 Q N 3.194 123.003 119.800 0.016 0.000 2.243 11 Q HA 0.293 4.633 4.340 -0.000 0.000 0.252 11 Q C -1.182 174.829 176.000 0.019 0.000 0.909 11 Q CA -0.856 54.959 55.803 0.020 0.000 0.922 11 Q CB 1.276 30.026 28.738 0.021 0.000 1.215 11 Q HN 0.573 nan 8.270 nan 0.000 0.427 12 L N 0.934 122.172 121.223 0.024 0.000 2.322 12 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 12 L C -0.431 176.452 176.870 0.023 0.000 1.036 12 L CA -0.553 54.299 54.840 0.020 0.000 0.807 12 L CB 0.982 43.055 42.059 0.023 0.000 1.226 12 L HN 0.584 nan 8.230 nan 0.000 0.433 13 Q N 3.307 123.116 119.800 0.015 0.000 2.293 13 Q HA 0.317 4.657 4.340 -0.000 0.000 0.263 13 Q C -1.987 174.025 176.000 0.021 0.000 1.002 13 Q CA -1.487 54.326 55.803 0.017 0.000 0.910 13 Q CB 0.461 29.205 28.738 0.010 0.000 1.185 13 Q HN 0.538 nan 8.270 nan 0.000 0.401 14 P HA -0.248 nan 4.420 nan 0.000 0.277 14 P C -0.507 176.817 177.300 0.040 0.000 1.276 14 P CA 0.153 63.282 63.100 0.048 0.000 0.870 14 P CB 0.451 32.185 31.700 0.058 0.000 0.921 15 D N 0.024 120.463 120.400 0.065 0.000 2.472 15 D HA -0.029 4.611 4.640 -0.000 0.000 0.237 15 D C 0.059 176.404 176.300 0.075 0.000 1.141 15 D CA 0.381 54.423 54.000 0.069 0.000 0.875 15 D CB 0.120 41.020 40.800 0.165 0.000 1.192 15 D HN 0.070 nan 8.370 nan 0.000 0.450 16 L N 4.660 125.925 121.223 0.069 0.000 3.036 16 L HA 0.177 4.517 4.340 -0.000 0.000 0.237 16 L C 0.494 177.437 176.870 0.122 0.000 1.319 16 L CA 0.096 54.979 54.840 0.072 0.000 1.112 16 L CB -0.178 41.912 42.059 0.052 0.000 1.480 16 L HN 0.399 nan 8.230 nan 0.000 0.506 17 V N -1.383 118.618 119.914 0.144 0.000 5.453 17 V HA 0.006 4.126 4.120 -0.000 0.000 0.762 17 V C -0.187 176.037 176.094 0.216 0.000 2.341 17 V CA 0.015 62.393 62.300 0.130 0.000 3.528 17 V CB 0.026 31.933 31.823 0.140 0.000 0.928 17 V HN 0.414 nan 8.190 nan 0.000 0.519 18 Y N -0.165 120.167 120.300 0.053 0.000 3.088 18 Y HA 0.391 4.941 4.550 -0.000 0.000 0.293 18 Y C 1.383 177.302 175.900 0.032 0.000 1.016 18 Y CA 0.241 58.365 58.100 0.040 0.000 1.285 18 Y CB 1.131 39.627 38.460 0.061 0.000 1.373 18 Y HN 0.222 nan 8.280 nan 0.000 0.589 19 G N 2.472 111.353 108.800 0.136 0.000 2.424 19 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.294 19 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.294 19 G C -0.428 174.544 174.900 0.120 0.000 0.939 19 G CA 1.404 46.559 45.100 0.092 0.000 1.143 19 G HN 0.423 nan 8.290 nan 0.000 0.507 20 D N -1.470 119.015 120.400 0.142 0.000 2.879 20 D HA 0.499 5.139 4.640 -0.000 0.000 0.236 20 D C 1.338 177.707 176.300 0.115 0.000 1.171 20 D CA -0.058 54.023 54.000 0.135 0.000 0.868 20 D CB 1.741 42.634 40.800 0.156 0.000 1.598 20 D HN 0.426 nan 8.370 nan 0.000 0.497 21 V N 2.198 122.181 119.914 0.114 0.000 2.295 21 V HA -0.143 3.977 4.120 -0.000 0.000 0.246 21 V C 2.145 178.334 176.094 0.158 0.000 1.049 21 V CA 0.829 63.194 62.300 0.109 0.000 1.024 21 V CB -1.026 30.854 31.823 0.095 0.000 0.648 21 V HN 0.612 nan 8.190 nan 0.000 0.447 22 L N 0.007 121.366 121.223 0.226 0.000 2.012 22 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 22 L C 2.722 179.900 176.870 0.513 0.000 1.073 22 L CA 2.093 57.163 54.840 0.384 0.000 0.748 22 L CB -1.283 41.103 42.059 0.546 0.000 0.891 22 L HN 0.313 nan 8.230 nan 0.000 0.431 23 V N 0.107 120.220 119.914 0.332 0.000 2.223 23 V HA -0.376 3.744 4.120 -0.000 0.000 0.246 23 V C 2.628 178.776 176.094 0.090 0.000 1.045 23 V CA 2.594 65.058 62.300 0.274 0.000 1.004 23 V CB -0.982 30.903 31.823 0.103 0.000 0.641 23 V HN 0.459 nan 8.190 nan 0.000 0.457 24 T N 0.331 114.868 114.554 -0.030 0.000 2.594 24 T HA -0.373 3.977 4.350 -0.000 0.000 0.266 24 T C 1.926 176.615 174.700 -0.018 0.000 1.070 24 T CA 2.468 64.516 62.100 -0.086 0.000 1.166 24 T CB -0.767 68.086 68.868 -0.025 0.000 0.862 24 T HN 0.653 nan 8.240 nan 0.000 0.436 25 A N 1.415 124.293 122.820 0.096 0.000 1.859 25 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 25 A C 2.038 179.734 177.584 0.188 0.000 1.198 25 A CA 2.132 54.244 52.037 0.125 0.000 0.629 25 A CB -1.172 17.923 19.000 0.158 0.000 0.830 25 A HN 0.479 nan 8.150 nan 0.000 0.446 26 F N 1.058 121.101 119.950 0.155 0.000 2.065 26 F HA -0.223 4.304 4.527 -0.000 0.000 0.298 26 F C 2.015 177.896 175.800 0.136 0.000 1.112 26 F CA 1.645 59.777 58.000 0.221 0.000 1.212 26 F CB -0.765 38.548 39.000 0.522 0.000 0.975 26 F HN 0.228 nan 8.300 nan 0.000 0.476 27 I N 0.490 120.790 120.570 -0.451 0.000 2.264 27 I HA -0.381 3.789 4.170 -0.000 0.000 0.248 27 I C 2.228 178.144 176.117 -0.334 0.000 1.111 27 I CA 1.399 62.309 61.300 -0.651 0.000 1.382 27 I CB -0.760 36.759 38.000 -0.803 0.000 1.060 27 I HN 0.225 nan 8.210 nan 0.000 0.418 28 N N 1.293 119.883 118.700 -0.183 0.000 2.069 28 N HA -0.181 4.559 4.740 -0.000 0.000 0.191 28 N C 1.761 177.239 175.510 -0.053 0.000 1.031 28 N CA 1.282 54.274 53.050 -0.096 0.000 0.852 28 N CB -0.280 38.183 38.487 -0.040 0.000 1.018 28 N HN 0.409 nan 8.380 nan 0.000 0.423 29 K N 0.999 121.406 120.400 0.011 0.000 2.063 29 K HA -0.078 4.242 4.320 -0.000 0.000 0.208 29 K C 2.227 178.855 176.600 0.046 0.000 1.048 29 K CA 0.761 57.099 56.287 0.086 0.000 0.928 29 K CB -0.341 32.306 32.500 0.244 0.000 0.713 29 K HN 0.264 nan 8.250 nan 0.000 0.442 30 I N 1.283 121.813 120.570 -0.066 0.000 2.099 30 I HA -0.253 3.917 4.170 -0.000 0.000 0.239 30 I C 2.064 178.147 176.117 -0.057 0.000 1.066 30 I CA 0.463 61.718 61.300 -0.076 0.000 1.324 30 I CB -0.474 37.380 38.000 -0.243 0.000 1.037 30 I HN 0.297 nan 8.210 nan 0.000 0.401 31 M N 2.167 121.707 119.600 -0.100 0.000 1.996 31 M HA -0.166 4.314 4.480 -0.000 0.000 0.256 31 M C -0.152 176.123 176.300 -0.041 0.000 0.976 31 M CA 1.720 56.972 55.300 -0.079 0.000 0.869 31 M CB 0.216 32.760 32.600 -0.093 0.000 1.143 31 M HN 0.412 nan 8.290 nan 0.000 0.338 32 R N 0.165 120.642 120.500 -0.038 0.000 3.681 32 R HA 0.169 4.509 4.340 -0.000 0.000 0.252 32 R C -1.054 175.232 176.300 -0.022 0.000 1.000 32 R CA -0.335 55.752 56.100 -0.022 0.000 1.056 32 R CB -0.174 30.118 30.300 -0.013 0.000 1.243 32 R HN 0.795 nan 8.270 nan 0.000 0.549 33 D N 0.137 120.527 120.400 -0.016 0.000 3.077 33 D HA -0.218 4.422 4.640 -0.000 0.000 0.217 33 D C 1.110 177.399 176.300 -0.019 0.000 1.162 33 D CA 3.070 57.061 54.000 -0.015 0.000 0.943 33 D CB -0.974 39.818 40.800 -0.013 0.000 1.122 33 D HN 1.174 nan 8.370 nan 0.000 0.413 34 G N 0.017 108.802 108.800 -0.025 0.000 2.850 34 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.207 34 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.207 34 G C 0.312 175.187 174.900 -0.041 0.000 1.302 34 G CA 0.129 45.211 45.100 -0.030 0.000 0.832 34 G HN 0.394 nan 8.290 nan 0.000 0.543 35 K N 1.296 121.674 120.400 -0.037 0.000 4.568 35 K HA -0.232 4.088 4.320 -0.000 0.000 0.264 35 K C 1.603 178.164 176.600 -0.066 0.000 0.689 35 K CA 0.800 57.060 56.287 -0.044 0.000 0.540 35 K CB -0.128 32.349 32.500 -0.039 0.000 2.203 35 K HN 0.428 nan 8.250 nan 0.000 0.385 36 K N 1.829 122.188 120.400 -0.068 0.000 2.127 36 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 36 K C 1.330 177.865 176.600 -0.108 0.000 1.047 36 K CA 2.185 58.415 56.287 -0.095 0.000 0.927 36 K CB -0.119 32.337 32.500 -0.073 0.000 0.716 36 K HN 0.663 nan 8.250 nan 0.000 0.450 37 N N 0.020 118.678 118.700 -0.070 0.000 2.009 37 N HA -0.215 4.525 4.740 -0.000 0.000 0.186 37 N C 1.349 176.813 175.510 -0.077 0.000 1.105 37 N CA 1.614 54.631 53.050 -0.055 0.000 0.907 37 N CB -0.999 37.473 38.487 -0.026 0.000 1.046 37 N HN -0.053 nan 8.380 nan 0.000 0.433 38 L N 0.055 121.246 121.223 -0.054 0.000 2.230 38 L HA -0.249 4.091 4.340 -0.000 0.000 0.217 38 L C 2.527 179.339 176.870 -0.098 0.000 1.090 38 L CA 1.943 56.750 54.840 -0.055 0.000 0.771 38 L CB -1.393 40.644 42.059 -0.036 0.000 0.892 38 L HN 0.591 nan 8.230 nan 0.000 0.438 39 A N -0.676 122.067 122.820 -0.128 0.000 1.842 39 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 39 A C 2.489 179.904 177.584 -0.283 0.000 1.206 39 A CA 2.375 54.301 52.037 -0.185 0.000 0.630 39 A CB -1.268 17.613 19.000 -0.198 0.000 0.839 39 A HN 0.418 nan 8.150 nan 0.000 0.447 40 A N -0.745 121.844 122.820 -0.385 0.000 1.986 40 A HA -0.215 4.105 4.320 -0.000 0.000 0.220 40 A C 2.218 179.342 177.584 -0.767 0.000 1.171 40 A CA 1.718 53.332 52.037 -0.704 0.000 0.640 40 A CB -0.577 18.074 19.000 -0.582 0.000 0.811 40 A HN 0.570 nan 8.150 nan 0.000 0.451 41 R N -0.419 119.889 120.500 -0.319 0.000 2.132 41 R HA -0.196 4.144 4.340 -0.000 0.000 0.233 41 R C 2.090 178.368 176.300 -0.037 0.000 1.125 41 R CA 2.088 58.133 56.100 -0.091 0.000 0.914 41 R CB -0.831 29.456 30.300 -0.022 0.000 0.845 41 R HN 0.640 nan 8.270 nan 0.000 0.431 42 I N -0.006 120.538 120.570 -0.042 0.000 2.194 42 I HA -0.313 3.857 4.170 -0.000 0.000 0.246 42 I C 2.400 178.538 176.117 0.035 0.000 1.093 42 I CA 1.286 62.588 61.300 0.004 0.000 1.355 42 I CB -0.583 37.413 38.000 -0.008 0.000 1.046 42 I HN 0.096 nan 8.210 nan 0.000 0.413 43 F N 1.751 121.553 119.950 -0.246 0.000 2.048 43 F HA -0.367 4.160 4.527 -0.000 0.000 0.296 43 F C 2.500 178.322 175.800 0.038 0.000 1.109 43 F CA 1.862 59.725 58.000 -0.228 0.000 1.214 43 F CB -0.821 37.841 39.000 -0.564 0.000 0.963 43 F HN -0.005 nan 8.300 nan 0.000 0.491 44 Y N 0.249 120.666 120.300 0.196 0.000 2.036 44 Y HA -0.314 4.236 4.550 -0.000 0.000 0.273 44 Y C 2.645 178.559 175.900 0.024 0.000 1.135 44 Y CA 0.501 58.656 58.100 0.091 0.000 1.106 44 Y CB -0.908 37.633 38.460 0.135 0.000 0.976 44 Y HN 0.058 nan 8.280 nan 0.000 0.483 45 D N 0.555 121.083 120.400 0.214 0.000 2.200 45 D HA -0.294 4.346 4.640 -0.000 0.000 0.192 45 D C 2.099 178.441 176.300 0.070 0.000 1.008 45 D CA 1.554 55.620 54.000 0.111 0.000 0.872 45 D CB -0.694 40.152 40.800 0.077 0.000 0.923 45 D HN 0.429 nan 8.370 nan 0.000 0.447 46 A N 0.933 123.787 122.820 0.057 0.000 1.851 46 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 46 A C 2.632 180.225 177.584 0.014 0.000 1.195 46 A CA 1.702 53.757 52.037 0.029 0.000 0.622 46 A CB -1.268 17.751 19.000 0.031 0.000 0.831 46 A HN 0.401 nan 8.150 nan 0.000 0.444 47 C N -0.656 118.638 119.300 -0.011 0.000 2.392 47 C HA -0.188 4.272 4.460 -0.000 0.000 0.276 47 C C 2.782 177.780 174.990 0.014 0.000 1.212 47 C CA 1.680 60.680 59.018 -0.029 0.000 1.791 47 C CB -1.230 26.495 27.740 -0.025 0.000 2.063 47 C HN 0.626 nan 8.230 nan 0.000 0.481 48 K N -0.220 120.203 120.400 0.038 0.000 2.032 48 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 48 K C 1.590 178.208 176.600 0.030 0.000 1.048 48 K CA 1.571 57.880 56.287 0.036 0.000 0.927 48 K CB -0.271 32.255 32.500 0.043 0.000 0.712 48 K HN 0.389 nan 8.250 nan 0.000 0.441 49 I N 1.474 122.063 120.570 0.032 0.000 2.151 49 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 49 I C 2.069 178.206 176.117 0.032 0.000 1.080 49 I CA 1.452 62.775 61.300 0.038 0.000 1.339 49 I CB -0.441 37.588 38.000 0.048 0.000 1.039 49 I HN 0.147 nan 8.210 nan 0.000 0.409 50 I N 0.117 120.701 120.570 0.023 0.000 2.044 50 I HA -0.380 3.790 4.170 -0.000 0.000 0.234 50 I C 2.655 178.783 176.117 0.019 0.000 1.031 50 I CA 1.532 62.842 61.300 0.017 0.000 1.305 50 I CB -0.951 37.050 38.000 0.001 0.000 1.026 50 I HN 0.299 nan 8.210 nan 0.000 0.392 51 Q N 0.747 120.559 119.800 0.020 0.000 2.112 51 Q HA -0.271 4.069 4.340 -0.000 0.000 0.206 51 Q C 1.889 177.900 176.000 0.019 0.000 0.987 51 Q CA 2.040 57.856 55.803 0.021 0.000 0.858 51 Q CB -0.739 28.013 28.738 0.024 0.000 0.905 51 Q HN 0.700 nan 8.270 nan 0.000 0.420 52 E N 0.825 121.037 120.200 0.021 0.000 2.022 52 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 52 E C 1.848 178.460 176.600 0.020 0.000 0.969 52 E CA 0.174 56.586 56.400 0.020 0.000 0.834 52 E CB 0.168 29.882 29.700 0.022 0.000 0.798 52 E HN -0.045 nan 8.360 nan 0.000 0.467 53 K N 0.074 120.490 120.400 0.026 0.000 2.286 53 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 53 K C 0.820 177.431 176.600 0.019 0.000 1.045 53 K CA 1.288 57.591 56.287 0.026 0.000 0.935 53 K CB -0.334 32.190 32.500 0.040 0.000 0.737 53 K HN 0.260 nan 8.250 nan 0.000 0.460 54 T N -1.846 112.719 114.554 0.018 0.000 3.008 54 T HA 0.418 4.768 4.350 -0.000 0.000 0.328 54 T C 1.184 175.892 174.700 0.013 0.000 1.020 54 T CA -0.011 62.096 62.100 0.013 0.000 1.043 54 T CB 1.318 70.193 68.868 0.013 0.000 1.010 54 T HN 0.173 nan 8.240 nan 0.000 0.466 55 G N 3.735 112.542 108.800 0.011 0.000 2.766 55 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.222 55 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.222 55 G C 0.679 175.588 174.900 0.015 0.000 1.225 55 G CA 1.057 46.164 45.100 0.012 0.000 0.784 55 G HN 0.982 nan 8.290 nan 0.000 0.631 56 Q N 1.445 121.253 119.800 0.014 0.000 2.636 56 Q HA -0.057 4.283 4.340 -0.000 0.000 0.384 56 Q C -0.052 175.961 176.000 0.021 0.000 1.200 56 Q CA 0.688 56.501 55.803 0.016 0.000 1.120 56 Q CB 0.224 28.970 28.738 0.013 0.000 1.170 56 Q HN 0.638 nan 8.270 nan 0.000 0.445 57 E N 3.543 123.760 120.200 0.028 0.000 2.383 57 E HA 0.003 4.353 4.350 -0.000 0.000 0.264 57 E C -1.283 175.334 176.600 0.027 0.000 1.050 57 E CA -1.551 54.871 56.400 0.038 0.000 0.896 57 E CB 0.566 30.299 29.700 0.056 0.000 0.982 57 E HN 0.464 nan 8.360 nan 0.000 0.424 58 P HA -0.206 nan 4.420 nan 0.000 0.215 58 P C 1.513 178.770 177.300 -0.071 0.000 1.153 58 P CA 1.022 64.091 63.100 -0.052 0.000 0.853 58 P CB 0.215 31.849 31.700 -0.110 0.000 0.788 59 L N 0.608 121.808 121.223 -0.038 0.000 1.971 59 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 59 L C 2.780 179.686 176.870 0.060 0.000 1.072 59 L CA 2.230 57.066 54.840 -0.007 0.000 0.758 59 L CB -1.330 40.790 42.059 0.102 0.000 0.889 59 L HN -0.179 nan 8.230 nan 0.000 0.433 60 K N -1.210 119.225 120.400 0.057 0.000 2.057 60 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 60 K C 1.841 178.472 176.600 0.053 0.000 1.049 60 K CA 1.828 58.147 56.287 0.054 0.000 0.931 60 K CB -0.097 32.427 32.500 0.040 0.000 0.714 60 K HN 0.326 nan 8.250 nan 0.000 0.440 61 V N 0.877 120.820 119.914 0.048 0.000 2.343 61 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 61 V C 2.038 178.171 176.094 0.065 0.000 1.051 61 V CA 1.734 64.057 62.300 0.038 0.000 1.036 61 V CB -0.653 31.186 31.823 0.026 0.000 0.654 61 V HN 0.272 nan 8.190 nan 0.000 0.451 62 F N 1.334 121.226 119.950 -0.098 0.000 2.046 62 F HA -0.191 4.336 4.527 -0.000 0.000 0.297 62 F C 2.514 178.263 175.800 -0.085 0.000 1.123 62 F CA 1.870 59.797 58.000 -0.122 0.000 1.199 62 F CB -0.300 38.625 39.000 -0.125 0.000 0.972 62 F HN -0.047 nan 8.300 nan 0.000 0.474 63 K N 0.063 120.575 120.400 0.187 0.000 2.020 63 K HA -0.265 4.055 4.320 -0.000 0.000 0.212 63 K C 2.046 178.640 176.600 -0.009 0.000 1.050 63 K CA 1.782 58.115 56.287 0.076 0.000 0.929 63 K CB -1.005 31.553 32.500 0.098 0.000 0.714 63 K HN 0.324 nan 8.250 nan 0.000 0.443 64 Q N 0.593 120.390 119.800 -0.005 0.000 2.030 64 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 64 Q C 1.962 177.923 176.000 -0.066 0.000 0.986 64 Q CA 2.164 57.951 55.803 -0.027 0.000 0.843 64 Q CB -0.558 28.171 28.738 -0.016 0.000 0.904 64 Q HN 0.297 nan 8.270 nan 0.000 0.420 65 A N -0.484 122.279 122.820 -0.097 0.000 1.892 65 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 65 A C 2.295 179.778 177.584 -0.169 0.000 1.188 65 A CA 2.002 53.952 52.037 -0.144 0.000 0.631 65 A CB -1.153 17.729 19.000 -0.196 0.000 0.822 65 A HN 0.280 nan 8.150 nan 0.000 0.447 66 V N 0.031 119.820 119.914 -0.208 0.000 2.219 66 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 66 V C 2.611 178.650 176.094 -0.091 0.000 1.053 66 V CA 2.598 64.788 62.300 -0.184 0.000 1.009 66 V CB -0.927 30.791 31.823 -0.176 0.000 0.636 66 V HN 0.723 nan 8.190 nan 0.000 0.445 67 E N 0.735 120.897 120.200 -0.062 0.000 2.171 67 E HA -0.213 4.137 4.350 -0.000 0.000 0.197 67 E C 1.947 178.527 176.600 -0.034 0.000 0.997 67 E CA 1.734 58.114 56.400 -0.032 0.000 0.810 67 E CB -0.368 29.320 29.700 -0.021 0.000 0.738 67 E HN 0.665 nan 8.360 nan 0.000 0.467 68 N N -0.413 118.254 118.700 -0.056 0.000 2.062 68 N HA -0.120 4.620 4.740 -0.000 0.000 0.191 68 N C 1.919 177.391 175.510 -0.065 0.000 1.042 68 N CA 2.072 55.084 53.050 -0.063 0.000 0.845 68 N CB -0.400 38.037 38.487 -0.084 0.000 1.024 68 N HN 0.189 nan 8.380 nan 0.000 0.424 69 V N 0.999 120.864 119.914 -0.081 0.000 2.667 69 V HA -0.061 4.059 4.120 -0.000 0.000 0.252 69 V C 0.832 176.984 176.094 0.097 0.000 1.065 69 V CA 0.819 63.082 62.300 -0.063 0.000 1.083 69 V CB -0.634 31.135 31.823 -0.090 0.000 0.692 69 V HN 0.173 nan 8.190 nan 0.000 0.468 70 K N 2.893 123.332 120.400 0.065 0.000 2.430 70 K HA 0.092 4.412 4.320 -0.000 0.000 0.280 70 K C -1.752 174.922 176.600 0.124 0.000 1.063 70 K CA -0.919 55.427 56.287 0.098 0.000 1.071 70 K CB 0.238 32.761 32.500 0.038 0.000 0.899 70 K HN 0.284 nan 8.250 nan 0.000 0.473 71 P HA -0.139 nan 4.420 nan 0.000 0.314 71 P C 0.024 177.374 177.300 0.083 0.000 1.376 71 P CA 0.829 64.027 63.100 0.164 0.000 0.821 71 P CB 0.469 32.239 31.700 0.117 0.000 1.691 72 R N -2.815 117.721 120.500 0.059 0.000 4.750 72 R HA 0.260 4.600 4.340 -0.000 0.000 0.036 72 R C 0.341 176.655 176.300 0.023 0.000 0.797 72 R CA -0.365 55.757 56.100 0.036 0.000 2.150 72 R CB 0.056 30.375 30.300 0.032 0.000 1.192 72 R HN 0.372 nan 8.270 nan 0.000 0.453 73 M N 1.755 121.366 119.600 0.018 0.000 2.326 73 M HA 0.507 4.987 4.480 -0.000 0.000 0.306 73 M C -1.379 174.917 176.300 -0.006 0.000 1.054 73 M CA -0.353 54.947 55.300 -0.000 0.000 0.922 73 M CB 2.328 34.923 32.600 -0.008 0.000 1.632 73 M HN 0.485 nan 8.290 nan 0.000 0.436 74 E N 3.621 123.805 120.200 -0.026 0.000 2.310 74 E HA 0.651 5.001 4.350 -0.000 0.000 0.243 74 E C -1.993 174.559 176.600 -0.081 0.000 1.027 74 E CA -0.480 55.901 56.400 -0.032 0.000 0.887 74 E CB 1.864 31.558 29.700 -0.010 0.000 1.828 74 E HN 0.547 nan 8.360 nan 0.000 0.456 75 V N -0.104 119.770 119.914 -0.066 0.000 3.078 75 V HA 0.713 4.833 4.120 -0.000 0.000 0.311 75 V C -0.790 175.301 176.094 -0.006 0.000 1.138 75 V CA -0.714 61.511 62.300 -0.125 0.000 1.007 75 V CB 2.109 33.871 31.823 -0.102 0.000 1.045 75 V HN 0.684 nan 8.190 nan 0.000 0.432 76 R N 0.255 120.783 120.500 0.047 0.000 2.752 76 R HA 0.776 5.116 4.340 -0.000 0.000 0.271 76 R C -1.153 175.488 176.300 0.568 0.000 1.026 76 R CA -0.514 55.826 56.100 0.401 0.000 0.901 76 R CB 2.117 32.862 30.300 0.742 0.000 1.243 76 R HN 0.728 nan 8.270 nan 0.000 0.463 77 S N 0.004 116.046 115.700 0.570 0.000 2.704 77 S HA 0.670 5.140 4.470 -0.000 0.000 0.305 77 S C -1.078 173.812 174.600 0.484 0.000 1.107 77 S CA -0.724 57.838 58.200 0.602 0.000 0.993 77 S CB 1.610 64.951 63.200 0.235 0.000 1.110 77 S HN 0.373 nan 8.310 nan 0.000 0.534 78 R N 1.151 121.831 120.500 0.299 0.000 2.534 78 R HA 0.400 4.740 4.340 -0.000 0.000 0.301 78 R C -1.070 175.098 176.300 -0.220 0.000 0.961 78 R CA -0.475 55.531 56.100 -0.158 0.000 0.871 78 R CB 0.712 30.848 30.300 -0.274 0.000 1.170 78 R HN 0.403 nan 8.270 nan 0.000 0.446 79 R N 4.285 124.650 120.500 -0.226 0.000 3.070 79 R HA 0.241 4.581 4.340 -0.000 0.000 0.252 79 R C -0.262 175.894 176.300 -0.239 0.000 1.370 79 R CA -0.146 55.827 56.100 -0.211 0.000 1.482 79 R CB 0.936 31.152 30.300 -0.140 0.000 1.220 79 R HN 0.463 nan 8.270 nan 0.000 0.622 80 V N -0.404 119.322 119.914 -0.313 0.000 2.911 80 V HA 0.219 4.339 4.120 -0.000 0.000 0.237 80 V C 0.988 176.935 176.094 -0.246 0.000 1.156 80 V CA 0.913 63.048 62.300 -0.274 0.000 1.180 80 V CB 0.973 32.612 31.823 -0.307 0.000 0.932 80 V HN 0.654 nan 8.190 nan 0.000 0.483 81 G N -0.794 107.814 108.800 -0.321 0.000 3.565 81 G HA2 0.471 4.431 3.960 -0.000 0.000 0.346 81 G HA3 0.471 4.431 3.960 -0.000 0.000 0.346 81 G C 0.912 175.698 174.900 -0.190 0.000 1.363 81 G CA 0.271 45.234 45.100 -0.228 0.000 1.134 81 G HN 0.836 nan 8.290 nan 0.000 0.471 82 G N -0.134 108.587 108.800 -0.130 0.000 2.309 82 G HA2 0.186 4.146 3.960 -0.000 0.000 0.286 82 G HA3 0.186 4.146 3.960 -0.000 0.000 0.286 82 G C 0.536 175.386 174.900 -0.083 0.000 1.002 82 G CA 0.967 46.020 45.100 -0.078 0.000 0.786 82 G HN 2.084 nan 8.290 nan 0.000 0.511 83 A N -0.936 121.774 122.820 -0.184 0.000 2.549 83 A HA 0.647 4.967 4.320 -0.000 0.000 0.291 83 A C -0.791 176.577 177.584 -0.361 0.000 1.034 83 A CA -0.005 51.918 52.037 -0.191 0.000 0.655 83 A CB 0.590 19.567 19.000 -0.037 0.000 1.299 83 A HN 1.315 nan 8.150 nan 0.000 0.427 84 N N 1.043 119.643 118.700 -0.168 0.000 2.479 84 N HA 0.466 5.206 4.740 -0.000 0.000 0.261 84 N C -1.403 174.150 175.510 0.073 0.000 0.979 84 N CA -0.209 52.765 53.050 -0.126 0.000 0.930 84 N CB 0.840 39.312 38.487 -0.025 0.000 1.172 84 N HN 0.651 nan 8.380 nan 0.000 0.499 85 Y N 0.108 120.268 120.300 -0.234 0.000 2.419 85 Y HA 0.242 4.792 4.550 -0.000 0.000 0.328 85 Y C 0.652 176.356 175.900 -0.327 0.000 1.162 85 Y CA -1.308 56.434 58.100 -0.598 0.000 1.174 85 Y CB 1.850 39.569 38.460 -1.234 0.000 1.228 85 Y HN 0.211 nan 8.280 nan 0.000 0.473 86 Q N 2.739 122.499 119.800 -0.066 0.000 2.344 86 Q HA 0.248 4.588 4.340 -0.000 0.000 0.253 86 Q C -0.900 175.154 176.000 0.089 0.000 1.050 86 Q CA -0.205 55.669 55.803 0.118 0.000 0.912 86 Q CB 1.258 30.117 28.738 0.202 0.000 1.258 86 Q HN 0.370 nan 8.270 nan 0.000 0.443 87 V N 5.931 125.661 119.914 -0.307 0.000 2.555 87 V HA 0.483 4.603 4.120 -0.000 0.000 0.302 87 V C -2.159 173.459 176.094 -0.794 0.000 1.038 87 V CA -1.811 60.140 62.300 -0.582 0.000 0.887 87 V CB 2.197 33.359 31.823 -1.101 0.000 0.991 87 V HN 0.617 nan 8.190 nan 0.000 0.434 88 P HA 0.615 nan 4.420 nan 0.000 0.285 88 P C -1.446 175.677 177.300 -0.296 0.000 1.269 88 P CA -0.540 62.364 63.100 -0.326 0.000 0.844 88 P CB 2.032 33.635 31.700 -0.162 0.000 1.094 89 M N -1.369 118.129 119.600 -0.171 0.000 2.644 89 M HA 0.491 4.971 4.480 -0.000 0.000 0.273 89 M C -1.168 175.129 176.300 -0.005 0.000 1.253 89 M CA -1.286 53.986 55.300 -0.046 0.000 0.852 89 M CB 0.104 32.731 32.600 0.045 0.000 1.708 89 M HN -0.055 nan 8.290 nan 0.000 0.471 90 E N 1.377 121.592 120.200 0.025 0.000 1.985 90 E HA 0.341 4.691 4.350 -0.000 0.000 0.268 90 E C -0.348 176.272 176.600 0.033 0.000 1.219 90 E CA 0.175 56.590 56.400 0.026 0.000 0.942 90 E CB -0.249 29.470 29.700 0.031 0.000 1.045 90 E HN 0.473 nan 8.360 nan 0.000 0.413 91 V N 4.074 124.002 119.914 0.023 0.000 2.462 91 V HA -0.136 3.984 4.120 -0.000 0.000 0.233 91 V C 0.816 176.923 176.094 0.022 0.000 1.188 91 V CA 0.377 62.689 62.300 0.021 0.000 1.326 91 V CB -1.307 30.521 31.823 0.009 0.000 1.325 91 V HN 0.730 nan 8.190 nan 0.000 0.485 92 S N 7.204 122.922 115.700 0.030 0.000 2.890 92 S HA -0.088 4.382 4.470 -0.000 0.000 0.349 92 S C -0.132 174.480 174.600 0.020 0.000 1.211 92 S CA 0.164 58.380 58.200 0.027 0.000 0.988 92 S CB 0.634 63.852 63.200 0.029 0.000 0.666 92 S HN 0.648 nan 8.310 nan 0.000 0.472 93 P HA -0.216 nan 4.420 nan 0.000 0.208 93 P C 1.568 178.879 177.300 0.019 0.000 1.189 93 P CA 1.483 64.596 63.100 0.022 0.000 0.931 93 P CB -0.246 31.468 31.700 0.023 0.000 0.783 94 R N 0.662 121.174 120.500 0.019 0.000 2.290 94 R HA -0.267 4.073 4.340 -0.000 0.000 0.232 94 R C 2.535 178.842 176.300 0.012 0.000 1.110 94 R CA 2.898 59.009 56.100 0.018 0.000 0.871 94 R CB -1.802 28.508 30.300 0.016 0.000 0.964 94 R HN 0.077 nan 8.270 nan 0.000 0.410 95 R N -0.188 120.314 120.500 0.003 0.000 2.088 95 R HA -0.245 4.095 4.340 -0.000 0.000 0.232 95 R C 2.438 178.729 176.300 -0.015 0.000 1.136 95 R CA 2.246 58.338 56.100 -0.013 0.000 0.926 95 R CB -0.627 29.659 30.300 -0.024 0.000 0.837 95 R HN 0.648 nan 8.270 nan 0.000 0.429 96 Q N 0.208 120.005 119.800 -0.006 0.000 2.146 96 Q HA -0.398 3.942 4.340 -0.000 0.000 0.217 96 Q C 2.076 178.088 176.000 0.020 0.000 1.023 96 Q CA 2.808 58.617 55.803 0.010 0.000 0.903 96 Q CB -0.210 28.542 28.738 0.023 0.000 0.990 96 Q HN 0.580 nan 8.270 nan 0.000 0.413 97 Q N -0.588 119.223 119.800 0.018 0.000 1.856 97 Q HA -0.171 4.169 4.340 -0.000 0.000 0.228 97 Q C 2.060 178.072 176.000 0.021 0.000 0.987 97 Q CA 2.236 58.051 55.803 0.021 0.000 0.873 97 Q CB -0.376 28.378 28.738 0.026 0.000 0.928 97 Q HN 0.390 nan 8.270 nan 0.000 0.425 98 S N 0.481 116.193 115.700 0.020 0.000 2.426 98 S HA -0.262 4.208 4.470 -0.000 0.000 0.253 98 S C 1.776 176.385 174.600 0.016 0.000 1.104 98 S CA 1.928 60.141 58.200 0.022 0.000 1.158 98 S CB -0.596 62.609 63.200 0.009 0.000 1.043 98 S HN 0.477 nan 8.310 nan 0.000 0.443 99 L N 0.049 121.259 121.223 -0.021 0.000 2.249 99 L HA 0.105 4.445 4.340 -0.000 0.000 0.207 99 L C 2.503 179.386 176.870 0.023 0.000 1.090 99 L CA 0.763 55.564 54.840 -0.065 0.000 0.802 99 L CB -0.477 41.454 42.059 -0.213 0.000 0.947 99 L HN 0.384 nan 8.230 nan 0.000 0.453 100 A N 0.112 122.997 122.820 0.109 0.000 1.972 100 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 100 A C 2.176 179.911 177.584 0.251 0.000 1.169 100 A CA 1.418 53.684 52.037 0.383 0.000 0.635 100 A CB -0.621 18.528 19.000 0.248 0.000 0.810 100 A HN 0.470 nan 8.150 nan 0.000 0.446 101 L N -0.445 120.839 121.223 0.101 0.000 1.932 101 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 101 L C 2.714 179.643 176.870 0.099 0.000 1.077 101 L CA 2.406 57.267 54.840 0.035 0.000 0.765 101 L CB -0.553 41.531 42.059 0.042 0.000 0.888 101 L HN 0.585 nan 8.230 nan 0.000 0.433 102 R N -0.517 120.056 120.500 0.123 0.000 2.154 102 R HA -0.312 4.028 4.340 -0.000 0.000 0.236 102 R C 2.123 178.551 176.300 0.213 0.000 1.121 102 R CA 2.674 58.859 56.100 0.143 0.000 0.915 102 R CB -1.083 29.270 30.300 0.087 0.000 0.856 102 R HN 0.582 nan 8.270 nan 0.000 0.431 103 W N 0.836 122.137 121.300 0.001 0.000 2.312 103 W HA -0.352 4.308 4.660 -0.000 0.000 0.351 103 W C 2.338 178.848 176.519 -0.015 0.000 1.454 103 W CA 2.374 59.715 57.345 -0.008 0.000 1.340 103 W CB -1.312 28.135 29.460 -0.022 0.000 1.070 103 W HN 0.302 nan 8.180 nan 0.000 0.472 104 L N -0.628 120.696 121.223 0.168 0.000 1.997 104 L HA -0.386 3.954 4.340 -0.000 0.000 0.227 104 L C 2.390 179.274 176.870 0.023 0.000 1.087 104 L CA 2.580 57.409 54.840 -0.018 0.000 0.797 104 L CB -1.746 40.248 42.059 -0.108 0.000 0.902 104 L HN -0.103 nan 8.230 nan 0.000 0.441 105 V N -0.986 118.975 119.914 0.078 0.000 2.250 105 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 105 V C 2.505 178.677 176.094 0.130 0.000 1.065 105 V CA 2.177 64.578 62.300 0.168 0.000 1.039 105 V CB -0.634 31.350 31.823 0.269 0.000 0.647 105 V HN 0.446 nan 8.190 nan 0.000 0.446 106 Q N -0.089 119.789 119.800 0.130 0.000 1.993 106 Q HA -0.104 4.236 4.340 -0.000 0.000 0.202 106 Q C 2.366 178.411 176.000 0.075 0.000 0.984 106 Q CA 2.255 58.124 55.803 0.112 0.000 0.837 106 Q CB -1.058 27.767 28.738 0.145 0.000 0.902 106 Q HN 0.623 nan 8.270 nan 0.000 0.423 107 A N 0.365 123.213 122.820 0.048 0.000 1.958 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.221 107 A C 2.226 179.815 177.584 0.008 0.000 1.178 107 A CA 2.237 54.272 52.037 -0.004 0.000 0.642 107 A CB -1.163 17.781 19.000 -0.093 0.000 0.816 107 A HN 0.442 nan 8.150 nan 0.000 0.453 108 A N 0.275 123.107 122.820 0.020 0.000 1.865 108 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 108 A C 2.001 179.612 177.584 0.045 0.000 1.191 108 A CA 1.793 53.853 52.037 0.037 0.000 0.623 108 A CB -0.826 18.211 19.000 0.061 0.000 0.826 108 A HN 0.621 nan 8.150 nan 0.000 0.444 109 N N -0.282 118.451 118.700 0.055 0.000 2.069 109 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 109 N C 1.875 177.407 175.510 0.036 0.000 1.024 109 N CA 1.798 54.876 53.050 0.047 0.000 0.869 109 N CB -0.368 38.152 38.487 0.054 0.000 1.035 109 N HN 0.525 nan 8.380 nan 0.000 0.434 110 Q N 1.093 120.914 119.800 0.035 0.000 2.045 110 Q HA -0.089 4.251 4.340 -0.000 0.000 0.206 110 Q C 0.526 176.545 176.000 0.032 0.000 0.991 110 Q CA 1.006 56.826 55.803 0.029 0.000 0.851 110 Q CB -0.545 28.204 28.738 0.019 0.000 0.911 110 Q HN 0.426 nan 8.270 nan 0.000 0.418 111 R N 1.154 121.678 120.500 0.041 0.000 2.577 111 R HA -0.148 4.192 4.340 -0.000 0.000 0.274 111 R C -1.610 174.732 176.300 0.071 0.000 0.977 111 R CA 0.249 56.392 56.100 0.072 0.000 1.087 111 R CB -0.885 29.482 30.300 0.111 0.000 0.898 111 R HN 0.230 nan 8.270 nan 0.000 0.429 112 P HA -0.116 nan 4.420 nan 0.000 0.214 112 P C -0.051 177.290 177.300 0.068 0.000 1.110 112 P CA 0.405 63.556 63.100 0.085 0.000 0.659 112 P CB -0.168 31.588 31.700 0.093 0.000 0.803 113 E N 0.213 120.475 120.200 0.104 0.000 3.900 113 E HA -0.284 4.066 4.350 -0.000 0.000 0.233 113 E C 0.131 176.737 176.600 0.009 0.000 1.517 113 E CA 1.206 57.635 56.400 0.048 0.000 2.421 113 E CB -1.425 28.220 29.700 -0.092 0.000 2.116 113 E HN 0.432 nan 8.360 nan 0.000 0.445 114 R N -0.054 120.437 120.500 -0.015 0.000 2.526 114 R HA 0.218 4.558 4.340 -0.000 0.000 0.346 114 R C -0.115 176.173 176.300 -0.020 0.000 0.926 114 R CA -0.025 56.070 56.100 -0.008 0.000 1.147 114 R CB 0.879 31.181 30.300 0.003 0.000 1.629 114 R HN 0.387 nan 8.270 nan 0.000 0.516 115 R N -0.100 120.373 120.500 -0.044 0.000 2.534 115 R HA 0.527 4.867 4.340 -0.000 0.000 0.301 115 R C 0.411 176.671 176.300 -0.065 0.000 0.961 115 R CA -0.199 55.874 56.100 -0.044 0.000 0.871 115 R CB 1.658 31.937 30.300 -0.036 0.000 1.170 115 R HN -0.086 nan 8.270 nan 0.000 0.446 116 A N 2.769 125.568 122.820 -0.036 0.000 1.892 116 A HA -0.259 4.061 4.320 -0.000 0.000 0.218 116 A C 2.179 179.745 177.584 -0.029 0.000 1.188 116 A CA 2.326 54.348 52.037 -0.025 0.000 0.631 116 A CB -0.717 18.279 19.000 -0.006 0.000 0.822 116 A HN 0.875 nan 8.150 nan 0.000 0.447 117 A N -0.625 122.181 122.820 -0.022 0.000 1.940 117 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 117 A C 2.230 179.776 177.584 -0.063 0.000 1.176 117 A CA 1.920 53.950 52.037 -0.011 0.000 0.631 117 A CB -1.019 17.985 19.000 0.007 0.000 0.814 117 A HN 0.497 nan 8.150 nan 0.000 0.446 118 V N -0.179 119.656 119.914 -0.132 0.000 2.255 118 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 118 V C 2.552 178.341 176.094 -0.509 0.000 1.051 118 V CA 2.383 64.490 62.300 -0.323 0.000 1.018 118 V CB -0.953 30.657 31.823 -0.355 0.000 0.641 118 V HN 0.545 nan 8.190 nan 0.000 0.445 119 R N -0.240 120.070 120.500 -0.316 0.000 2.103 119 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 119 R C 2.303 178.582 176.300 -0.034 0.000 1.132 119 R CA 2.396 58.397 56.100 -0.165 0.000 0.925 119 R CB -0.632 29.640 30.300 -0.046 0.000 0.842 119 R HN 0.471 nan 8.270 nan 0.000 0.430 120 I N 0.620 121.201 120.570 0.018 0.000 2.113 120 I HA -0.397 3.773 4.170 -0.000 0.000 0.242 120 I C 2.598 178.755 176.117 0.067 0.000 1.057 120 I CA 1.625 62.982 61.300 0.095 0.000 1.314 120 I CB -0.838 37.255 38.000 0.155 0.000 1.022 120 I HN 0.319 nan 8.210 nan 0.000 0.408 121 A N 0.460 123.306 122.820 0.043 0.000 1.836 121 A HA -0.300 4.020 4.320 -0.000 0.000 0.215 121 A C 2.082 179.746 177.584 0.133 0.000 1.214 121 A CA 2.211 54.292 52.037 0.074 0.000 0.636 121 A CB -1.599 17.450 19.000 0.081 0.000 0.847 121 A HN 0.528 nan 8.150 nan 0.000 0.451 122 H N -1.204 117.867 119.070 0.002 0.000 2.275 122 H HA -0.313 4.243 4.556 -0.000 0.000 0.279 122 H C 2.286 177.600 175.328 -0.025 0.000 1.121 122 H CA 2.113 58.156 56.048 -0.009 0.000 1.175 122 H CB -0.139 29.620 29.762 -0.005 0.000 1.390 122 H HN 0.731 nan 8.280 nan 0.000 0.521 123 E N 0.710 120.987 120.200 0.129 0.000 2.001 123 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 123 E C 2.450 179.038 176.600 -0.020 0.000 1.002 123 E CA 0.854 57.269 56.400 0.024 0.000 0.819 123 E CB -0.283 29.417 29.700 0.001 0.000 0.769 123 E HN 0.316 nan 8.360 nan 0.000 0.454 124 L N 0.440 121.644 121.223 -0.031 0.000 2.054 124 L HA -0.365 3.975 4.340 -0.000 0.000 0.220 124 L C 2.539 179.378 176.870 -0.052 0.000 1.081 124 L CA 2.325 57.120 54.840 -0.076 0.000 0.780 124 L CB -0.419 41.605 42.059 -0.057 0.000 0.893 124 L HN 0.444 nan 8.230 nan 0.000 0.438 125 M N -2.046 117.545 119.600 -0.015 0.000 2.091 125 M HA -0.213 4.267 4.480 -0.000 0.000 0.259 125 M C 1.739 178.018 176.300 -0.035 0.000 1.076 125 M CA 2.198 57.489 55.300 -0.015 0.000 1.111 125 M CB -1.189 31.413 32.600 0.004 0.000 1.291 125 M HN -0.066 nan 8.290 nan 0.000 0.417 126 D N 1.096 121.474 120.400 -0.036 0.000 2.218 126 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 126 D C 2.076 178.337 176.300 -0.066 0.000 1.007 126 D CA 2.205 56.173 54.000 -0.053 0.000 0.879 126 D CB -0.180 40.586 40.800 -0.057 0.000 0.918 126 D HN 0.547 nan 8.370 nan 0.000 0.449 127 A N 0.597 123.371 122.820 -0.078 0.000 1.832 127 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 127 A C 2.357 179.890 177.584 -0.084 0.000 1.200 127 A CA 2.379 54.356 52.037 -0.099 0.000 0.610 127 A CB -1.274 17.649 19.000 -0.129 0.000 0.842 127 A HN 0.227 nan 8.150 nan 0.000 0.444 128 A N -0.443 122.331 122.820 -0.077 0.000 1.929 128 A HA -0.329 3.991 4.320 -0.000 0.000 0.221 128 A C 2.050 179.606 177.584 -0.047 0.000 1.211 128 A CA 2.398 54.400 52.037 -0.058 0.000 0.657 128 A CB -0.757 18.220 19.000 -0.038 0.000 0.827 128 A HN 0.725 nan 8.150 nan 0.000 0.462 129 E N -1.196 118.976 120.200 -0.045 0.000 1.999 129 E HA 0.167 4.517 4.350 -0.000 0.000 0.194 129 E C 0.842 177.415 176.600 -0.045 0.000 0.995 129 E CA 1.045 57.421 56.400 -0.040 0.000 0.825 129 E CB -0.103 29.573 29.700 -0.039 0.000 0.777 129 E HN 0.845 nan 8.360 nan 0.000 0.459 130 G N 0.804 109.571 108.800 -0.054 0.000 2.409 130 G HA2 0.050 4.010 3.960 -0.000 0.000 0.231 130 G HA3 0.050 4.010 3.960 -0.000 0.000 0.231 130 G C -1.348 173.516 174.900 -0.060 0.000 3.185 130 G CA -0.132 44.933 45.100 -0.059 0.000 0.941 130 G HN 0.252 nan 8.290 nan 0.000 0.556 131 K N 0.290 120.647 120.400 -0.071 0.000 2.530 131 K HA 0.617 4.937 4.320 -0.000 0.000 0.338 131 K C -0.193 176.359 176.600 -0.080 0.000 1.340 131 K CA -0.392 55.853 56.287 -0.069 0.000 1.096 131 K CB 1.074 33.538 32.500 -0.060 0.000 1.398 131 K HN 1.927 nan 8.250 nan 0.000 0.503 132 G N 0.349 109.095 108.800 -0.091 0.000 2.339 132 G HA2 0.353 4.313 3.960 -0.000 0.000 0.302 132 G HA3 0.353 4.313 3.960 -0.000 0.000 0.302 132 G C 0.429 175.251 174.900 -0.129 0.000 1.425 132 G CA -0.308 44.732 45.100 -0.099 0.000 0.899 132 G HN 0.555 nan 8.290 nan 0.000 0.619 133 G N 0.233 108.963 108.800 -0.117 0.000 2.545 133 G HA2 0.207 4.167 3.960 -0.000 0.000 0.217 133 G HA3 0.207 4.167 3.960 -0.000 0.000 0.217 133 G C 2.054 176.807 174.900 -0.245 0.000 1.218 133 G CA 3.170 48.188 45.100 -0.137 0.000 0.787 133 G HN 1.870 nan 8.290 nan 0.000 0.571 134 A N 0.133 122.788 122.820 -0.274 0.000 1.952 134 A HA -0.047 4.273 4.320 -0.000 0.000 0.206 134 A C 2.563 179.754 177.584 -0.655 0.000 1.213 134 A CA 2.872 54.626 52.037 -0.471 0.000 0.690 134 A CB -1.206 17.604 19.000 -0.316 0.000 0.854 134 A HN 0.624 nan 8.150 nan 0.000 0.485 135 V N 1.379 121.018 119.914 -0.458 0.000 2.363 135 V HA -0.343 3.777 4.120 -0.000 0.000 0.254 135 V C 2.648 178.522 176.094 -0.366 0.000 1.074 135 V CA 2.594 64.650 62.300 -0.407 0.000 1.069 135 V CB -1.016 30.671 31.823 -0.227 0.000 0.659 135 V HN 0.694 nan 8.190 nan 0.000 0.455 136 K N 0.984 121.212 120.400 -0.287 0.000 2.009 136 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 136 K C 2.190 178.653 176.600 -0.228 0.000 1.049 136 K CA 2.000 58.167 56.287 -0.200 0.000 0.929 136 K CB -0.385 32.026 32.500 -0.148 0.000 0.714 136 K HN 0.466 nan 8.250 nan 0.000 0.440 137 K N 1.005 121.213 120.400 -0.320 0.000 2.127 137 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 137 K C 2.302 178.748 176.600 -0.257 0.000 1.047 137 K CA 1.729 57.859 56.287 -0.262 0.000 0.927 137 K CB -0.171 32.111 32.500 -0.363 0.000 0.716 137 K HN 0.231 nan 8.250 nan 0.000 0.450 138 K N 1.439 121.405 120.400 -0.723 0.000 1.971 138 K HA -0.255 4.065 4.320 -0.000 0.000 0.221 138 K C 1.828 178.461 176.600 0.056 0.000 1.050 138 K CA 2.071 58.147 56.287 -0.351 0.000 0.967 138 K CB -0.072 32.191 32.500 -0.395 0.000 0.733 138 K HN -0.082 nan 8.250 nan 0.000 0.445 139 E N 1.379 121.554 120.200 -0.042 0.000 2.164 139 E HA -0.235 4.115 4.350 -0.000 0.000 0.206 139 E C 1.651 178.271 176.600 0.032 0.000 1.032 139 E CA 1.972 58.371 56.400 -0.001 0.000 0.832 139 E CB -0.551 29.128 29.700 -0.035 0.000 0.742 139 E HN 0.475 nan 8.360 nan 0.000 0.460 140 D N -0.206 120.212 120.400 0.030 0.000 2.088 140 D HA -0.141 4.499 4.640 -0.000 0.000 0.191 140 D C 2.140 178.500 176.300 0.100 0.000 0.992 140 D CA 1.466 55.499 54.000 0.055 0.000 0.831 140 D CB -0.821 40.011 40.800 0.053 0.000 0.973 140 D HN 0.091 nan 8.370 nan 0.000 0.447 141 V N 1.555 121.583 119.914 0.189 0.000 2.317 141 V HA -0.287 3.833 4.120 -0.000 0.000 0.251 141 V C 2.239 178.400 176.094 0.111 0.000 1.065 141 V CA 1.847 64.254 62.300 0.178 0.000 1.049 141 V CB -0.634 31.344 31.823 0.258 0.000 0.651 141 V HN 0.220 nan 8.190 nan 0.000 0.450 142 E N 0.575 120.847 120.200 0.120 0.000 1.969 142 E HA -0.263 4.087 4.350 -0.000 0.000 0.204 142 E C 2.262 178.881 176.600 0.032 0.000 0.982 142 E CA 1.664 58.105 56.400 0.068 0.000 0.871 142 E CB -0.329 29.410 29.700 0.064 0.000 0.815 142 E HN 0.607 nan 8.360 nan 0.000 0.527 143 R N 1.325 121.839 120.500 0.022 0.000 2.139 143 R HA -0.183 4.157 4.340 -0.000 0.000 0.243 143 R C 2.171 178.473 176.300 0.002 0.000 1.145 143 R CA 1.751 57.853 56.100 0.004 0.000 0.976 143 R CB -1.217 29.082 30.300 -0.001 0.000 0.866 143 R HN 0.364 nan 8.270 nan 0.000 0.449 144 M N 0.900 120.509 119.600 0.016 0.000 2.180 144 M HA -0.057 4.423 4.480 -0.000 0.000 0.260 144 M C 0.667 176.972 176.300 0.007 0.000 1.071 144 M CA 2.026 57.336 55.300 0.016 0.000 1.096 144 M CB -0.352 32.269 32.600 0.035 0.000 1.276 144 M HN 0.289 nan 8.290 nan 0.000 0.426 145 A N 1.252 124.080 122.820 0.012 0.000 2.507 145 A HA 0.026 4.346 4.320 -0.000 0.000 0.235 145 A C 0.973 178.545 177.584 -0.021 0.000 1.070 145 A CA 0.850 52.884 52.037 -0.005 0.000 0.768 145 A CB 0.158 19.155 19.000 -0.005 0.000 1.011 145 A HN 0.813 nan 8.150 nan 0.000 0.502 146 E N -0.266 119.909 120.200 -0.042 0.000 4.374 146 E HA -0.265 4.085 4.350 -0.000 0.000 0.251 146 E C 1.194 177.756 176.600 -0.064 0.000 0.709 146 E CA 2.061 58.427 56.400 -0.056 0.000 2.266 146 E CB -2.100 27.573 29.700 -0.045 0.000 1.709 146 E HN 1.622 nan 8.360 nan 0.000 0.570 147 A N 1.212 124.003 122.820 -0.049 0.000 1.927 147 A HA -0.187 4.133 4.320 -0.000 0.000 0.220 147 A C 1.482 179.010 177.584 -0.093 0.000 1.185 147 A CA 2.051 54.051 52.037 -0.061 0.000 0.639 147 A CB -1.091 17.885 19.000 -0.040 0.000 0.820 147 A HN 0.488 nan 8.150 nan 0.000 0.451 148 N N -0.463 118.200 118.700 -0.062 0.000 3.105 148 N HA 0.205 4.945 4.740 -0.000 0.000 0.309 148 N C 0.960 176.406 175.510 -0.107 0.000 1.291 148 N CA 0.016 53.031 53.050 -0.060 0.000 1.153 148 N CB -0.004 38.561 38.487 0.131 0.000 1.447 148 N HN 0.500 nan 8.380 nan 0.000 0.555 149 R N 0.989 121.387 120.500 -0.169 0.000 2.070 149 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 149 R C 2.132 178.260 176.300 -0.287 0.000 1.147 149 R CA 1.379 57.368 56.100 -0.184 0.000 0.924 149 R CB -0.363 29.841 30.300 -0.160 0.000 0.827 149 R HN 0.389 nan 8.270 nan 0.000 0.431 150 A N 0.147 122.743 122.820 -0.372 0.000 2.001 150 A HA -0.291 4.029 4.320 -0.000 0.000 0.224 150 A C 2.114 179.272 177.584 -0.710 0.000 1.203 150 A CA 1.941 53.657 52.037 -0.535 0.000 0.667 150 A CB -1.247 17.463 19.000 -0.484 0.000 0.823 150 A HN 0.604 nan 8.150 nan 0.000 0.473 151 Y N -0.755 119.322 120.300 -0.372 0.000 2.242 151 Y HA -0.111 4.439 4.550 -0.000 0.000 0.291 151 Y C 2.943 178.737 175.900 -0.177 0.000 1.137 151 Y CA 0.321 58.296 58.100 -0.207 0.000 1.181 151 Y CB -0.325 38.194 38.460 0.099 0.000 0.989 151 Y HN 0.431 nan 8.280 nan 0.000 0.527 152 A N 1.262 124.047 122.820 -0.059 0.000 1.906 152 A HA -0.384 3.936 4.320 -0.000 0.000 0.222 152 A C 1.800 179.440 177.584 0.094 0.000 1.282 152 A CA 2.538 54.539 52.037 -0.060 0.000 0.675 152 A CB -1.936 17.001 19.000 -0.105 0.000 0.838 152 A HN 0.805 nan 8.150 nan 0.000 0.469 153 H N -3.680 115.341 119.070 -0.081 0.000 2.545 153 H HA -0.219 4.337 4.556 -0.000 0.000 0.294 153 H C 1.713 177.085 175.328 0.074 0.000 1.083 153 H CA 1.253 57.276 56.048 -0.042 0.000 1.204 153 H CB -0.578 29.123 29.762 -0.101 0.000 1.350 153 H HN 0.729 nan 8.280 nan 0.000 0.582 154 Y N 1.078 121.635 120.300 0.429 0.000 2.421 154 Y HA -0.066 4.484 4.550 -0.000 0.000 0.292 154 Y C 0.627 176.722 175.900 0.326 0.000 1.136 154 Y CA -0.131 58.155 58.100 0.311 0.000 1.255 154 Y CB 0.365 39.073 38.460 0.413 0.000 0.991 154 Y HN 0.077 nan 8.280 nan 0.000 0.552 155 R N -0.943 119.846 120.500 0.482 0.000 1.200 155 R HA -0.219 4.121 4.340 -0.000 0.000 0.419 155 R C -1.054 175.683 176.300 0.728 0.000 1.345 155 R CA -0.154 56.208 56.100 0.437 0.000 1.193 155 R CB -1.553 28.906 30.300 0.265 0.000 3.456 155 R HN 0.542 nan 8.270 nan 0.000 0.497 156 W N 0.000 121.343 121.300 0.071 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.370 57.345 0.043 0.000 1.226 156 W CB 0.000 29.485 29.460 0.041 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535