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 3knj_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 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.043 52.037 0.011 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 R N 0.705 121.212 120.500 0.012 0.000 2.240 3 R HA 0.064 4.404 4.340 -0.000 0.000 0.203 3 R C 1.599 177.905 176.300 0.009 0.000 1.011 3 R CA 1.553 57.661 56.100 0.014 0.000 1.007 3 R CB 0.100 30.409 30.300 0.014 0.000 0.911 3 R HN 0.790 nan 8.270 nan 0.000 0.468 4 R N -1.451 119.052 120.500 0.006 0.000 2.215 4 R HA 0.230 4.570 4.340 -0.000 0.000 0.190 4 R C 0.316 176.617 176.300 0.001 0.000 0.968 4 R CA -0.309 55.793 56.100 0.003 0.000 1.122 4 R CB 0.140 30.442 30.300 0.003 0.000 1.151 4 R HN -0.182 nan 8.270 nan 0.000 0.582 5 R N 1.532 122.032 120.500 0.000 0.000 2.486 5 R HA 0.249 4.589 4.340 -0.000 0.000 0.286 5 R C 0.347 176.644 176.300 -0.003 0.000 0.999 5 R CA -0.443 55.656 56.100 -0.002 0.000 0.993 5 R CB 0.908 31.207 30.300 -0.002 0.000 1.084 5 R HN -0.003 nan 8.270 nan 0.000 0.487 6 R N 2.115 122.611 120.500 -0.007 0.000 2.526 6 R HA 0.155 4.495 4.340 -0.000 0.000 0.223 6 R C -0.517 175.778 176.300 -0.009 0.000 1.250 6 R CA 0.741 56.835 56.100 -0.010 0.000 1.227 6 R CB -0.629 29.663 30.300 -0.014 0.000 1.109 6 R HN 0.806 nan 8.270 nan 0.000 0.499 7 A N 0.416 123.233 122.820 -0.005 0.000 4.207 7 A HA -0.224 4.096 4.320 -0.000 0.000 0.604 7 A C -0.681 176.900 177.584 -0.005 0.000 0.810 7 A CA 0.624 52.659 52.037 -0.004 0.000 0.449 7 A CB -0.250 18.747 19.000 -0.004 0.000 3.445 7 A HN 0.561 nan 8.150 nan 0.000 0.518 8 E N -0.600 119.598 120.200 -0.004 0.000 2.210 8 E HA 0.479 4.829 4.350 -0.000 0.000 0.266 8 E C -0.985 175.612 176.600 -0.005 0.000 0.883 8 E CA -0.860 55.537 56.400 -0.005 0.000 0.761 8 E CB 2.031 31.729 29.700 -0.003 0.000 1.156 8 E HN 0.579 nan 8.360 nan 0.000 0.412 9 V N 4.489 124.400 119.914 -0.005 0.000 2.352 9 V HA 0.096 4.216 4.120 -0.000 0.000 0.253 9 V C 0.772 176.864 176.094 -0.003 0.000 1.083 9 V CA -0.033 62.264 62.300 -0.005 0.000 0.993 9 V CB 0.066 31.885 31.823 -0.006 0.000 1.111 9 V HN 0.497 nan 8.190 nan 0.000 0.490 10 R N 3.181 123.680 120.500 -0.003 0.000 2.638 10 R HA 0.044 4.384 4.340 -0.000 0.000 0.268 10 R C 0.139 176.439 176.300 -0.001 0.000 1.006 10 R CA -0.131 55.968 56.100 -0.002 0.000 1.088 10 R CB 0.436 30.735 30.300 -0.002 0.000 0.950 10 R HN 0.670 nan 8.270 nan 0.000 0.419 11 Q N 3.050 122.850 119.800 -0.000 0.000 2.230 11 Q HA 0.337 4.677 4.340 -0.000 0.000 0.253 11 Q C -1.053 174.947 176.000 0.001 0.000 0.919 11 Q CA -0.272 55.532 55.803 0.001 0.000 0.908 11 Q CB 1.374 30.113 28.738 0.001 0.000 1.245 11 Q HN 0.523 nan 8.270 nan 0.000 0.437 12 L N 1.258 122.482 121.223 0.003 0.000 2.585 12 L HA 0.569 4.909 4.340 -0.000 0.000 0.260 12 L C -0.234 176.636 176.870 0.001 0.000 1.085 12 L CA -0.884 53.957 54.840 0.001 0.000 0.913 12 L CB 0.790 42.850 42.059 0.002 0.000 1.638 12 L HN 0.552 nan 8.230 nan 0.000 0.531 13 Q N 0.136 119.935 119.800 -0.002 0.000 2.320 13 Q HA 0.388 4.728 4.340 -0.000 0.000 0.268 13 Q C -2.458 173.541 176.000 -0.002 0.000 1.023 13 Q CA -1.842 53.960 55.803 -0.002 0.000 0.744 13 Q CB 1.852 30.588 28.738 -0.003 0.000 1.246 13 Q HN 0.191 nan 8.270 nan 0.000 0.462 14 P HA -0.190 nan 4.420 nan 0.000 0.264 14 P C -0.355 176.948 177.300 0.005 0.000 1.156 14 P CA 0.402 63.507 63.100 0.007 0.000 0.756 14 P CB 0.496 32.205 31.700 0.015 0.000 0.764 15 D N 1.678 122.081 120.400 0.005 0.000 2.208 15 D HA -0.088 4.552 4.640 -0.000 0.000 0.234 15 D C 1.176 177.490 176.300 0.024 0.000 1.377 15 D CA 0.499 54.510 54.000 0.018 0.000 0.913 15 D CB 0.435 41.263 40.800 0.047 0.000 1.260 15 D HN 0.185 nan 8.370 nan 0.000 0.517 16 L N 0.115 121.350 121.223 0.019 0.000 2.262 16 L HA -0.013 4.327 4.340 -0.000 0.000 0.197 16 L C 2.341 179.164 176.870 -0.078 0.000 1.073 16 L CA 0.099 54.919 54.840 -0.034 0.000 0.800 16 L CB -0.485 41.537 42.059 -0.062 0.000 0.987 16 L HN 0.278 nan 8.230 nan 0.000 0.470 17 V N -1.343 118.497 119.914 -0.123 0.000 2.427 17 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 17 V C 1.660 177.510 176.094 -0.406 0.000 1.051 17 V CA 1.752 63.868 62.300 -0.306 0.000 1.048 17 V CB -0.774 30.788 31.823 -0.434 0.000 0.666 17 V HN 0.371 nan 8.190 nan 0.000 0.456 18 Y N 0.012 120.322 120.300 0.016 0.000 2.430 18 Y HA 0.540 5.090 4.550 -0.000 0.000 0.254 18 Y C 1.868 177.766 175.900 -0.003 0.000 1.088 18 Y CA 0.116 58.225 58.100 0.015 0.000 1.267 18 Y CB 0.150 38.624 38.460 0.024 0.000 1.204 18 Y HN 0.273 nan 8.280 nan 0.000 0.515 19 G N 1.868 110.733 108.800 0.109 0.000 2.350 19 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.298 19 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.298 19 G C -0.744 174.192 174.900 0.060 0.000 1.037 19 G CA 0.659 45.794 45.100 0.057 0.000 1.074 19 G HN 0.315 nan 8.290 nan 0.000 0.511 20 D N -0.430 120.002 120.400 0.052 0.000 2.620 20 D HA 0.426 5.066 4.640 -0.000 0.000 0.252 20 D C 1.692 177.995 176.300 0.005 0.000 1.207 20 D CA -0.010 54.010 54.000 0.032 0.000 0.884 20 D CB 1.598 42.416 40.800 0.031 0.000 1.262 20 D HN 0.482 nan 8.370 nan 0.000 0.552 21 V N 2.857 122.781 119.914 0.017 0.000 2.317 21 V HA -0.260 3.860 4.120 -0.000 0.000 0.251 21 V C 2.306 178.416 176.094 0.025 0.000 1.065 21 V CA 1.250 63.559 62.300 0.015 0.000 1.049 21 V CB -1.039 30.797 31.823 0.021 0.000 0.651 21 V HN 0.520 nan 8.190 nan 0.000 0.450 22 L N 0.264 121.520 121.223 0.055 0.000 1.970 22 L HA -0.128 4.212 4.340 -0.000 0.000 0.212 22 L C 2.593 179.532 176.870 0.115 0.000 1.071 22 L CA 2.363 57.281 54.840 0.130 0.000 0.751 22 L CB -0.616 41.569 42.059 0.211 0.000 0.889 22 L HN 0.233 nan 8.230 nan 0.000 0.432 23 V N -0.684 119.171 119.914 -0.099 0.000 2.317 23 V HA -0.392 3.728 4.120 -0.000 0.000 0.251 23 V C 2.695 178.604 176.094 -0.308 0.000 1.065 23 V CA 2.396 64.439 62.300 -0.429 0.000 1.049 23 V CB -1.696 29.800 31.823 -0.545 0.000 0.651 23 V HN 0.796 nan 8.190 nan 0.000 0.450 24 T N -0.527 113.924 114.554 -0.172 0.000 2.777 24 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 24 T C 1.948 176.625 174.700 -0.040 0.000 1.040 24 T CA 1.717 63.740 62.100 -0.129 0.000 1.141 24 T CB -0.414 68.414 68.868 -0.068 0.000 0.868 24 T HN 0.509 nan 8.240 nan 0.000 0.444 25 A N 0.758 123.599 122.820 0.035 0.000 1.948 25 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 25 A C 2.094 179.779 177.584 0.169 0.000 1.177 25 A CA 1.862 53.952 52.037 0.088 0.000 0.636 25 A CB -1.260 17.807 19.000 0.112 0.000 0.815 25 A HN 0.616 nan 8.150 nan 0.000 0.449 26 F N 0.167 120.148 119.950 0.052 0.000 2.325 26 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 26 F C 1.867 177.707 175.800 0.067 0.000 1.090 26 F CA 0.552 58.636 58.000 0.140 0.000 1.392 26 F CB -0.106 39.123 39.000 0.383 0.000 1.053 26 F HN 0.176 nan 8.300 nan 0.000 0.521 27 I N -0.242 120.223 120.570 -0.175 0.000 2.400 27 I HA -0.245 3.925 4.170 -0.000 0.000 0.248 27 I C 2.007 178.024 176.117 -0.166 0.000 1.109 27 I CA 0.695 61.833 61.300 -0.270 0.000 1.425 27 I CB -0.647 37.190 38.000 -0.272 0.000 1.094 27 I HN 0.084 nan 8.210 nan 0.000 0.425 28 N N 1.339 119.985 118.700 -0.090 0.000 2.258 28 N HA -0.180 4.559 4.740 -0.000 0.000 0.187 28 N C 1.264 176.748 175.510 -0.043 0.000 1.012 28 N CA 1.135 54.156 53.050 -0.050 0.000 0.870 28 N CB -0.033 38.443 38.487 -0.018 0.000 0.977 28 N HN 0.284 nan 8.380 nan 0.000 0.434 29 K N 0.759 121.130 120.400 -0.048 0.000 2.404 29 K HA 0.194 4.514 4.320 -0.000 0.000 0.194 29 K C 1.450 178.008 176.600 -0.070 0.000 1.023 29 K CA 0.023 56.292 56.287 -0.029 0.000 1.094 29 K CB 0.460 32.981 32.500 0.035 0.000 0.841 29 K HN 0.303 nan 8.250 nan 0.000 0.523 30 I N -0.733 119.760 120.570 -0.127 0.000 3.708 30 I HA 0.149 4.319 4.170 -0.000 0.000 0.302 30 I C 1.015 177.088 176.117 -0.074 0.000 1.255 30 I CA -0.133 61.092 61.300 -0.125 0.000 1.362 30 I CB -0.369 37.514 38.000 -0.195 0.000 1.100 30 I HN 0.078 nan 8.210 nan 0.000 0.434 31 M N 2.794 122.355 119.600 -0.065 0.000 2.284 31 M HA 0.012 4.492 4.480 -0.000 0.000 0.351 31 M C 0.005 176.290 176.300 -0.025 0.000 1.443 31 M CA 0.781 56.057 55.300 -0.040 0.000 1.031 31 M CB 0.280 32.859 32.600 -0.035 0.000 1.893 31 M HN 0.060 nan 8.290 nan 0.000 0.456 32 R N 3.809 124.298 120.500 -0.018 0.000 2.468 32 R HA 0.233 4.573 4.340 -0.000 0.000 0.302 32 R C -1.327 174.969 176.300 -0.007 0.000 1.041 32 R CA -0.233 55.860 56.100 -0.011 0.000 0.899 32 R CB 0.689 30.983 30.300 -0.009 0.000 1.167 32 R HN 0.872 nan 8.270 nan 0.000 0.483 33 D N 2.747 123.144 120.400 -0.005 0.000 3.027 33 D HA -0.113 4.527 4.640 -0.000 0.000 0.219 33 D C 0.540 176.837 176.300 -0.004 0.000 1.110 33 D CA 1.455 55.453 54.000 -0.003 0.000 0.841 33 D CB -1.330 39.468 40.800 -0.002 0.000 1.096 33 D HN 0.961 nan 8.370 nan 0.000 0.435 34 G N 0.370 109.166 108.800 -0.006 0.000 2.296 34 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.282 34 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.282 34 G C 0.431 175.327 174.900 -0.006 0.000 1.014 34 G CA 0.855 45.951 45.100 -0.007 0.000 0.812 34 G HN 0.479 nan 8.290 nan 0.000 0.508 35 K N 0.047 120.443 120.400 -0.006 0.000 3.001 35 K HA 0.226 4.546 4.320 -0.000 0.000 0.257 35 K C 1.822 178.420 176.600 -0.004 0.000 1.290 35 K CA -0.223 56.062 56.287 -0.003 0.000 1.252 35 K CB 0.298 32.797 32.500 -0.002 0.000 1.656 35 K HN 0.299 nan 8.250 nan 0.000 0.351 36 K N 1.029 121.425 120.400 -0.006 0.000 2.144 36 K HA -0.310 4.010 4.320 -0.000 0.000 0.209 36 K C 1.414 178.019 176.600 0.007 0.000 1.047 36 K CA 1.783 58.066 56.287 -0.007 0.000 0.927 36 K CB 0.080 32.576 32.500 -0.007 0.000 0.716 36 K HN 0.256 nan 8.250 nan 0.000 0.454 37 N N 0.542 119.250 118.700 0.013 0.000 2.043 37 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 37 N C 1.625 177.153 175.510 0.031 0.000 1.037 37 N CA 1.186 54.251 53.050 0.025 0.000 0.851 37 N CB -0.249 38.249 38.487 0.018 0.000 1.027 37 N HN 0.121 nan 8.380 nan 0.000 0.422 38 L N 0.646 121.880 121.223 0.018 0.000 2.017 38 L HA 0.026 4.366 4.340 -0.000 0.000 0.208 38 L C 2.008 178.887 176.870 0.014 0.000 1.073 38 L CA 2.043 56.893 54.840 0.017 0.000 0.745 38 L CB -1.419 40.644 42.059 0.007 0.000 0.894 38 L HN 0.202 nan 8.230 nan 0.000 0.432 39 A N -0.136 122.683 122.820 -0.002 0.000 1.865 39 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 39 A C 2.504 180.076 177.584 -0.019 0.000 1.191 39 A CA 2.497 54.519 52.037 -0.025 0.000 0.623 39 A CB -1.401 17.574 19.000 -0.042 0.000 0.826 39 A HN 0.641 nan 8.150 nan 0.000 0.444 40 A N -0.569 122.257 122.820 0.010 0.000 1.873 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.218 40 A C 2.263 179.934 177.584 0.146 0.000 1.193 40 A CA 1.896 53.967 52.037 0.056 0.000 0.629 40 A CB -0.623 18.454 19.000 0.129 0.000 0.826 40 A HN 0.550 nan 8.150 nan 0.000 0.447 41 R N -0.762 119.838 120.500 0.168 0.000 2.122 41 R HA -0.189 4.151 4.340 -0.000 0.000 0.236 41 R C 2.097 178.491 176.300 0.157 0.000 1.129 41 R CA 2.000 58.229 56.100 0.215 0.000 0.925 41 R CB -0.747 29.626 30.300 0.122 0.000 0.850 41 R HN 0.615 nan 8.270 nan 0.000 0.431 42 I N 0.077 120.683 120.570 0.060 0.000 2.203 42 I HA -0.449 3.721 4.170 -0.000 0.000 0.237 42 I C 2.285 178.385 176.117 -0.029 0.000 0.993 42 I CA 2.082 63.386 61.300 0.006 0.000 1.277 42 I CB -0.563 37.417 38.000 -0.033 0.000 0.984 42 I HN 0.220 nan 8.210 nan 0.000 0.402 43 F N 1.098 120.897 119.950 -0.251 0.000 2.039 43 F HA -0.389 4.138 4.527 -0.000 0.000 0.296 43 F C 2.438 178.058 175.800 -0.299 0.000 1.119 43 F CA 2.284 60.061 58.000 -0.373 0.000 1.211 43 F CB -0.901 37.700 39.000 -0.665 0.000 0.956 43 F HN 0.046 nan 8.300 nan 0.000 0.496 44 Y N 0.093 120.566 120.300 0.288 0.000 2.181 44 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 44 Y C 2.257 178.174 175.900 0.028 0.000 1.146 44 Y CA 1.179 59.388 58.100 0.183 0.000 1.164 44 Y CB -1.009 37.591 38.460 0.234 0.000 0.982 44 Y HN 0.059 nan 8.280 nan 0.000 0.515 45 D N -0.052 120.439 120.400 0.152 0.000 2.357 45 D HA -0.162 4.478 4.640 -0.000 0.000 0.216 45 D C 1.835 178.132 176.300 -0.005 0.000 0.973 45 D CA 1.162 55.204 54.000 0.070 0.000 0.912 45 D CB -0.155 40.675 40.800 0.050 0.000 0.900 45 D HN 0.444 nan 8.370 nan 0.000 0.501 46 A N -0.770 122.001 122.820 -0.082 0.000 2.014 46 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 46 A C 2.071 179.579 177.584 -0.127 0.000 1.188 46 A CA 0.073 52.025 52.037 -0.142 0.000 0.731 46 A CB -0.331 18.529 19.000 -0.233 0.000 0.858 46 A HN 0.338 nan 8.150 nan 0.000 0.464 47 C N 0.252 119.473 119.300 -0.131 0.000 2.437 47 C HA 0.016 4.476 4.460 -0.000 0.000 0.283 47 C C 2.508 177.519 174.990 0.035 0.000 1.424 47 C CA 0.833 59.825 59.018 -0.043 0.000 1.782 47 C CB -0.927 26.854 27.740 0.069 0.000 1.833 47 C HN 0.497 nan 8.230 nan 0.000 0.532 48 K N 0.442 120.865 120.400 0.039 0.000 2.167 48 K HA 0.054 4.374 4.320 -0.000 0.000 0.203 48 K C 1.599 178.218 176.600 0.031 0.000 1.052 48 K CA 0.888 57.203 56.287 0.047 0.000 0.956 48 K CB -0.051 32.478 32.500 0.049 0.000 0.735 48 K HN 0.399 nan 8.250 nan 0.000 0.451 49 I N 1.282 121.861 120.570 0.014 0.000 3.251 49 I HA -0.100 4.070 4.170 -0.000 0.000 0.277 49 I C 1.794 177.927 176.117 0.026 0.000 1.268 49 I CA 0.682 61.994 61.300 0.020 0.000 1.449 49 I CB -0.343 37.661 38.000 0.007 0.000 1.083 49 I HN 0.046 nan 8.210 nan 0.000 0.464 50 I N 0.003 120.581 120.570 0.014 0.000 3.059 50 I HA -0.071 4.099 4.170 -0.000 0.000 0.270 50 I C 1.875 178.013 176.117 0.035 0.000 1.238 50 I CA 0.838 62.150 61.300 0.019 0.000 1.478 50 I CB -0.525 37.475 38.000 -0.001 0.000 1.097 50 I HN 0.266 nan 8.210 nan 0.000 0.455 51 Q N 0.087 119.912 119.800 0.041 0.000 2.247 51 Q HA 0.128 4.468 4.340 -0.000 0.000 0.211 51 Q C 0.846 176.869 176.000 0.039 0.000 0.861 51 Q CA 0.209 56.040 55.803 0.047 0.000 0.949 51 Q CB 1.207 29.981 28.738 0.060 0.000 1.115 51 Q HN 0.460 nan 8.270 nan 0.000 0.507 52 E N -0.594 119.628 120.200 0.037 0.000 2.789 52 E HA 0.129 4.479 4.350 -0.000 0.000 0.217 52 E C 0.305 176.926 176.600 0.035 0.000 0.970 52 E CA 0.145 56.565 56.400 0.034 0.000 1.201 52 E CB 0.812 30.532 29.700 0.032 0.000 1.069 52 E HN -0.012 nan 8.360 nan 0.000 0.499 53 K N -0.361 120.062 120.400 0.040 0.000 2.554 53 K HA 0.124 4.444 4.320 -0.000 0.000 0.211 53 K C -0.331 176.292 176.600 0.038 0.000 1.226 53 K CA 0.194 56.507 56.287 0.044 0.000 1.025 53 K CB 1.782 34.323 32.500 0.068 0.000 1.021 53 K HN -0.108 nan 8.250 nan 0.000 0.600 54 T N -1.958 112.617 114.554 0.035 0.000 3.159 54 T HA 0.254 4.604 4.350 -0.000 0.000 0.343 54 T C 0.278 174.996 174.700 0.030 0.000 1.364 54 T CA -0.380 61.738 62.100 0.030 0.000 1.102 54 T CB 1.486 70.374 68.868 0.033 0.000 1.263 54 T HN 0.121 nan 8.240 nan 0.000 0.477 55 G N 2.763 111.579 108.800 0.027 0.000 2.776 55 G HA2 0.062 4.022 3.960 -0.000 0.000 0.209 55 G HA3 0.062 4.022 3.960 -0.000 0.000 0.209 55 G C 0.681 175.600 174.900 0.032 0.000 1.145 55 G CA 0.239 45.356 45.100 0.028 0.000 0.791 55 G HN 0.651 nan 8.290 nan 0.000 0.530 56 Q N 0.650 120.470 119.800 0.033 0.000 2.722 56 Q HA 0.158 4.498 4.340 -0.000 0.000 0.214 56 Q C 0.196 176.225 176.000 0.048 0.000 1.109 56 Q CA 0.314 56.139 55.803 0.036 0.000 1.066 56 Q CB 0.277 29.034 28.738 0.032 0.000 1.290 56 Q HN 0.712 nan 8.270 nan 0.000 0.620 57 E N -0.687 119.546 120.200 0.055 0.000 2.207 57 E HA 0.304 4.654 4.350 -0.000 0.000 0.250 57 E C -2.361 174.286 176.600 0.077 0.000 0.890 57 E CA -1.896 54.551 56.400 0.078 0.000 0.749 57 E CB 1.262 31.012 29.700 0.084 0.000 1.193 57 E HN 0.103 nan 8.360 nan 0.000 0.423 58 P HA -0.358 nan 4.420 nan 0.000 0.228 58 P C 1.328 178.615 177.300 -0.022 0.000 0.798 58 P CA 1.678 64.796 63.100 0.030 0.000 1.070 58 P CB 0.035 31.794 31.700 0.098 0.000 0.714 59 L N -1.665 119.461 121.223 -0.162 0.000 2.261 59 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 59 L C 2.255 179.176 176.870 0.085 0.000 1.114 59 L CA 1.800 56.540 54.840 -0.167 0.000 0.777 59 L CB -0.246 41.630 42.059 -0.305 0.000 0.910 59 L HN -0.079 nan 8.230 nan 0.000 0.440 60 K N -1.126 119.316 120.400 0.069 0.000 2.098 60 K HA -0.048 4.272 4.320 -0.000 0.000 0.203 60 K C 1.807 178.440 176.600 0.054 0.000 1.051 60 K CA 1.068 57.396 56.287 0.068 0.000 0.957 60 K CB 0.028 32.560 32.500 0.053 0.000 0.738 60 K HN 0.160 nan 8.250 nan 0.000 0.447 61 V N 1.264 121.211 119.914 0.055 0.000 2.220 61 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 61 V C 1.993 178.096 176.094 0.014 0.000 1.049 61 V CA 2.233 64.551 62.300 0.030 0.000 1.003 61 V CB -0.649 31.195 31.823 0.034 0.000 0.634 61 V HN 0.380 nan 8.190 nan 0.000 0.444 62 F N 1.796 121.684 119.950 -0.104 0.000 2.045 62 F HA -0.371 4.155 4.527 -0.000 0.000 0.297 62 F C 2.511 178.219 175.800 -0.153 0.000 1.114 62 F CA 2.809 60.715 58.000 -0.157 0.000 1.207 62 F CB -0.524 38.403 39.000 -0.120 0.000 0.964 62 F HN 0.104 nan 8.300 nan 0.000 0.486 63 K N 0.521 120.885 120.400 -0.061 0.000 2.015 63 K HA -0.327 3.993 4.320 -0.000 0.000 0.216 63 K C 2.183 178.640 176.600 -0.238 0.000 1.052 63 K CA 2.274 58.466 56.287 -0.158 0.000 0.937 63 K CB -0.970 31.555 32.500 0.042 0.000 0.719 63 K HN 0.489 nan 8.250 nan 0.000 0.446 64 Q N -0.133 119.583 119.800 -0.140 0.000 1.993 64 Q HA -0.041 4.299 4.340 -0.000 0.000 0.202 64 Q C 1.995 177.893 176.000 -0.169 0.000 0.984 64 Q CA 2.482 58.215 55.803 -0.118 0.000 0.837 64 Q CB -0.874 27.825 28.738 -0.065 0.000 0.902 64 Q HN 0.421 nan 8.270 nan 0.000 0.423 65 A N -0.437 122.263 122.820 -0.199 0.000 1.940 65 A HA -0.257 4.063 4.320 -0.000 0.000 0.221 65 A C 2.306 179.731 177.584 -0.265 0.000 1.190 65 A CA 2.055 53.966 52.037 -0.209 0.000 0.647 65 A CB -1.198 17.663 19.000 -0.232 0.000 0.821 65 A HN 0.313 nan 8.150 nan 0.000 0.457 66 V N -0.122 119.531 119.914 -0.436 0.000 2.229 66 V HA -0.253 3.867 4.120 -0.000 0.000 0.243 66 V C 2.667 178.639 176.094 -0.204 0.000 1.042 66 V CA 2.589 64.645 62.300 -0.406 0.000 1.000 66 V CB -0.699 30.761 31.823 -0.605 0.000 0.637 66 V HN 0.836 nan 8.190 nan 0.000 0.446 67 E N 0.860 120.955 120.200 -0.176 0.000 2.058 67 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 67 E C 1.843 178.409 176.600 -0.056 0.000 0.997 67 E CA 1.968 58.312 56.400 -0.093 0.000 0.801 67 E CB -0.580 29.073 29.700 -0.077 0.000 0.746 67 E HN 0.517 nan 8.360 nan 0.000 0.450 68 N N -0.537 118.124 118.700 -0.065 0.000 2.585 68 N HA -0.073 4.667 4.740 -0.000 0.000 0.188 68 N C 1.080 176.583 175.510 -0.011 0.000 1.102 68 N CA 0.802 53.831 53.050 -0.036 0.000 0.920 68 N CB 0.252 38.712 38.487 -0.045 0.000 0.963 68 N HN 0.147 nan 8.380 nan 0.000 0.447 69 V N -0.022 119.892 119.914 0.001 0.000 3.263 69 V HA 0.061 4.181 4.120 -0.000 0.000 0.248 69 V C 0.794 176.991 176.094 0.172 0.000 1.145 69 V CA 0.002 62.351 62.300 0.081 0.000 1.107 69 V CB 0.066 31.950 31.823 0.103 0.000 0.797 69 V HN 0.115 nan 8.190 nan 0.000 0.467 70 K N 2.941 123.396 120.400 0.093 0.000 2.441 70 K HA -0.037 4.283 4.320 -0.000 0.000 0.273 70 K C -2.289 174.398 176.600 0.146 0.000 1.090 70 K CA -0.427 55.916 56.287 0.092 0.000 1.158 70 K CB 0.261 32.771 32.500 0.017 0.000 0.847 70 K HN 0.276 nan 8.250 nan 0.000 0.483 71 P HA 0.104 nan 4.420 nan 0.000 0.286 71 P C -0.358 177.016 177.300 0.124 0.000 1.321 71 P CA -0.279 62.965 63.100 0.240 0.000 0.790 71 P CB 1.424 33.405 31.700 0.468 0.000 0.897 72 R N 4.339 124.891 120.500 0.088 0.000 2.148 72 R HA 0.110 4.450 4.340 -0.000 0.000 0.227 72 R C 0.434 176.769 176.300 0.058 0.000 1.103 72 R CA 1.493 57.627 56.100 0.057 0.000 0.983 72 R CB -0.186 30.139 30.300 0.041 0.000 0.874 72 R HN 0.471 nan 8.270 nan 0.000 0.451 73 M N 0.554 120.200 119.600 0.076 0.000 2.294 73 M HA 0.199 4.679 4.480 -0.000 0.000 0.280 73 M C -1.189 175.169 176.300 0.098 0.000 1.085 73 M CA -0.610 54.735 55.300 0.076 0.000 0.969 73 M CB 2.798 35.435 32.600 0.061 0.000 1.770 73 M HN 0.122 nan 8.290 nan 0.000 0.485 74 E N 2.148 122.411 120.200 0.105 0.000 2.469 74 E HA 0.785 5.135 4.350 -0.000 0.000 0.246 74 E C -0.945 175.725 176.600 0.116 0.000 0.969 74 E CA -1.009 55.464 56.400 0.122 0.000 0.881 74 E CB 1.883 31.665 29.700 0.136 0.000 1.320 74 E HN 0.452 nan 8.360 nan 0.000 0.421 75 V N -0.692 119.293 119.914 0.118 0.000 2.276 75 V HA 0.488 4.608 4.120 -0.000 0.000 0.268 75 V C -0.437 175.726 176.094 0.115 0.000 1.032 75 V CA -0.975 61.394 62.300 0.114 0.000 0.810 75 V CB 0.259 32.138 31.823 0.093 0.000 1.060 75 V HN 0.534 nan 8.190 nan 0.000 0.446 76 R N 2.464 123.055 120.500 0.152 0.000 2.296 76 R HA 0.416 4.756 4.340 -0.000 0.000 0.323 76 R C 0.900 177.246 176.300 0.076 0.000 1.067 76 R CA 0.016 56.209 56.100 0.155 0.000 0.946 76 R CB 1.286 31.769 30.300 0.305 0.000 0.991 76 R HN 0.796 nan 8.270 nan 0.000 0.448 77 S N 1.556 117.261 115.700 0.008 0.000 2.534 77 S HA 0.185 4.655 4.470 -0.000 0.000 0.241 77 S C 0.562 175.062 174.600 -0.166 0.000 1.334 77 S CA 0.472 58.641 58.200 -0.051 0.000 0.978 77 S CB 0.414 63.583 63.200 -0.051 0.000 0.925 77 S HN 0.717 nan 8.310 nan 0.000 0.522 78 R N -0.620 119.771 120.500 -0.181 0.000 3.718 78 R HA 0.349 4.689 4.340 -0.000 0.000 0.260 78 R C -2.271 173.916 176.300 -0.190 0.000 0.880 78 R CA -0.540 55.399 56.100 -0.268 0.000 0.753 78 R CB -0.019 30.090 30.300 -0.318 0.000 1.737 78 R HN 0.516 nan 8.270 nan 0.000 0.442 79 R N 0.789 121.172 120.500 -0.195 0.000 2.572 79 R HA 0.454 4.794 4.340 -0.000 0.000 0.273 79 R C -1.229 174.970 176.300 -0.169 0.000 1.168 79 R CA 0.072 56.068 56.100 -0.174 0.000 1.021 79 R CB 1.569 31.778 30.300 -0.152 0.000 1.249 79 R HN 0.414 nan 8.270 nan 0.000 0.423 80 V N 1.393 121.211 119.914 -0.160 0.000 3.001 80 V HA 0.532 4.652 4.120 -0.000 0.000 0.228 80 V C 0.616 176.662 176.094 -0.080 0.000 1.204 80 V CA 0.689 62.918 62.300 -0.117 0.000 1.247 80 V CB 0.658 32.501 31.823 0.032 0.000 1.093 80 V HN 0.836 nan 8.190 nan 0.000 0.504 81 G N -1.167 107.577 108.800 -0.093 0.000 3.021 81 G HA2 0.536 4.496 3.960 -0.000 0.000 0.243 81 G HA3 0.536 4.496 3.960 -0.000 0.000 0.243 81 G C 0.258 175.118 174.900 -0.067 0.000 3.652 81 G CA 0.294 45.362 45.100 -0.053 0.000 0.499 81 G HN 1.031 nan 8.290 nan 0.000 0.342 82 G N -0.328 108.387 108.800 -0.141 0.000 2.905 82 G HA2 0.496 4.456 3.960 -0.000 0.000 0.196 82 G HA3 0.496 4.456 3.960 -0.000 0.000 0.196 82 G C 0.359 175.122 174.900 -0.228 0.000 1.044 82 G CA 1.254 46.275 45.100 -0.132 0.000 0.778 82 G HN 2.475 nan 8.290 nan 0.000 0.474 83 A N 0.248 122.798 122.820 -0.451 0.000 2.521 83 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 83 A C -0.454 176.743 177.584 -0.646 0.000 1.044 83 A CA -0.254 51.510 52.037 -0.456 0.000 0.911 83 A CB 0.009 18.789 19.000 -0.368 0.000 1.376 83 A HN 0.522 nan 8.150 nan 0.000 0.392 84 N N 2.921 121.409 118.700 -0.353 0.000 2.328 84 N HA -0.052 4.688 4.740 -0.000 0.000 0.290 84 N C -0.727 174.654 175.510 -0.214 0.000 1.355 84 N CA 0.938 53.831 53.050 -0.262 0.000 1.009 84 N CB -0.080 38.310 38.487 -0.162 0.000 1.426 84 N HN 0.625 nan 8.380 nan 0.000 0.488 85 Y N 1.092 121.322 120.300 -0.117 0.000 2.632 85 Y HA -0.075 4.475 4.550 0.000 0.000 0.329 85 Y C 1.345 177.160 175.900 -0.142 0.000 1.174 85 Y CA -0.359 57.632 58.100 -0.182 0.000 1.469 85 Y CB 0.399 38.834 38.460 -0.040 0.000 1.242 85 Y HN 0.267 nan 8.280 nan 0.000 0.540 86 Q N 3.621 123.430 119.800 0.014 0.000 2.844 86 Q HA 0.155 4.495 4.340 -0.000 0.000 0.235 86 Q C -0.638 175.399 176.000 0.062 0.000 1.336 86 Q CA -0.467 55.348 55.803 0.020 0.000 1.026 86 Q CB 0.247 28.991 28.738 0.011 0.000 1.513 86 Q HN 0.450 nan 8.270 nan 0.000 0.577 87 V N 4.546 124.524 119.914 0.108 0.000 2.540 87 V HA 0.078 4.198 4.120 -0.000 0.000 0.297 87 V C -1.754 174.442 176.094 0.170 0.000 1.024 87 V CA -0.822 61.580 62.300 0.169 0.000 1.105 87 V CB 0.176 32.142 31.823 0.239 0.000 0.938 87 V HN 0.515 nan 8.190 nan 0.000 0.482 88 P HA 0.491 nan 4.420 nan 0.000 0.304 88 P C -0.858 176.521 177.300 0.132 0.000 1.366 88 P CA -0.461 62.721 63.100 0.137 0.000 0.859 88 P CB 1.646 33.417 31.700 0.119 0.000 0.961 89 M N 0.970 120.645 119.600 0.124 0.000 3.163 89 M HA 0.557 5.037 4.480 -0.000 0.000 0.287 89 M C -0.776 175.566 176.300 0.070 0.000 1.323 89 M CA -1.066 54.291 55.300 0.096 0.000 0.760 89 M CB 1.358 34.016 32.600 0.097 0.000 1.770 89 M HN 0.007 nan 8.290 nan 0.000 0.431 90 E N 1.626 121.853 120.200 0.044 0.000 2.290 90 E HA 0.406 4.756 4.350 -0.000 0.000 0.277 90 E C -0.877 175.736 176.600 0.022 0.000 1.035 90 E CA -0.566 55.851 56.400 0.028 0.000 0.873 90 E CB 1.322 31.029 29.700 0.010 0.000 1.029 90 E HN 0.305 nan 8.360 nan 0.000 0.419 91 V N 2.794 122.725 119.914 0.027 0.000 2.649 91 V HA 0.061 4.181 4.120 -0.000 0.000 0.292 91 V C 0.581 176.674 176.094 -0.002 0.000 1.055 91 V CA -0.240 62.071 62.300 0.018 0.000 1.023 91 V CB 1.575 33.414 31.823 0.027 0.000 0.992 91 V HN 0.648 nan 8.190 nan 0.000 0.480 92 S N 5.033 120.724 115.700 -0.015 0.000 2.652 92 S HA 0.343 4.813 4.470 -0.000 0.000 0.270 92 S C -1.187 173.397 174.600 -0.026 0.000 1.243 92 S CA -1.274 56.912 58.200 -0.023 0.000 0.999 92 S CB 1.234 64.416 63.200 -0.030 0.000 0.973 92 S HN 0.703 nan 8.310 nan 0.000 0.544 93 P HA -0.116 nan 4.420 nan 0.000 0.218 93 P C 0.824 178.104 177.300 -0.033 0.000 1.148 93 P CA 1.183 64.268 63.100 -0.026 0.000 0.822 93 P CB 0.175 31.864 31.700 -0.019 0.000 0.784 94 R N -0.142 120.338 120.500 -0.034 0.000 2.060 94 R HA -0.008 4.332 4.340 -0.000 0.000 0.225 94 R C 2.758 179.022 176.300 -0.060 0.000 1.155 94 R CA 1.168 57.245 56.100 -0.039 0.000 0.930 94 R CB -0.787 29.494 30.300 -0.032 0.000 0.829 94 R HN -0.008 nan 8.270 nan 0.000 0.433 95 R N 1.092 121.555 120.500 -0.063 0.000 2.113 95 R HA -0.264 4.076 4.340 -0.000 0.000 0.244 95 R C 2.405 178.624 176.300 -0.135 0.000 1.142 95 R CA 2.105 58.150 56.100 -0.093 0.000 0.953 95 R CB -0.258 30.003 30.300 -0.065 0.000 0.860 95 R HN 0.284 nan 8.270 nan 0.000 0.438 96 Q N -0.178 119.565 119.800 -0.094 0.000 2.173 96 Q HA -0.323 4.017 4.340 -0.000 0.000 0.208 96 Q C 2.053 177.977 176.000 -0.126 0.000 0.989 96 Q CA 2.379 58.127 55.803 -0.091 0.000 0.872 96 Q CB -0.007 28.706 28.738 -0.042 0.000 0.909 96 Q HN 0.565 nan 8.270 nan 0.000 0.420 97 Q N -1.010 118.726 119.800 -0.106 0.000 2.063 97 Q HA -0.080 4.260 4.340 -0.000 0.000 0.194 97 Q C 2.069 177.993 176.000 -0.126 0.000 0.974 97 Q CA 1.276 57.020 55.803 -0.098 0.000 0.827 97 Q CB -0.096 28.609 28.738 -0.056 0.000 0.902 97 Q HN 0.254 nan 8.270 nan 0.000 0.462 98 S N 1.623 117.257 115.700 -0.110 0.000 2.381 98 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 98 S C 1.950 176.432 174.600 -0.197 0.000 1.052 98 S CA 1.809 59.943 58.200 -0.111 0.000 1.068 98 S CB -0.572 62.573 63.200 -0.091 0.000 0.918 98 S HN 0.359 nan 8.310 nan 0.000 0.448 99 L N 1.066 122.089 121.223 -0.333 0.000 1.988 99 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 99 L C 2.881 179.286 176.870 -0.775 0.000 1.071 99 L CA 1.140 55.595 54.840 -0.642 0.000 0.744 99 L CB -1.054 40.467 42.059 -0.897 0.000 0.893 99 L HN 0.362 nan 8.230 nan 0.000 0.433 100 A N 0.763 123.207 122.820 -0.626 0.000 1.870 100 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 100 A C 2.188 179.729 177.584 -0.072 0.000 1.286 100 A CA 2.346 54.235 52.037 -0.246 0.000 0.682 100 A CB -1.276 17.661 19.000 -0.105 0.000 0.844 100 A HN 0.390 nan 8.150 nan 0.000 0.460 101 L N -1.286 119.908 121.223 -0.047 0.000 2.058 101 L HA -0.363 3.977 4.340 -0.000 0.000 0.226 101 L C 2.861 179.823 176.870 0.153 0.000 1.089 101 L CA 2.506 57.410 54.840 0.106 0.000 0.799 101 L CB -0.783 41.355 42.059 0.131 0.000 0.900 101 L HN 0.598 nan 8.230 nan 0.000 0.442 102 R N -0.571 119.940 120.500 0.018 0.000 2.082 102 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 102 R C 2.302 178.703 176.300 0.168 0.000 1.136 102 R CA 2.037 58.160 56.100 0.039 0.000 0.935 102 R CB -0.317 29.935 30.300 -0.079 0.000 0.842 102 R HN 0.319 nan 8.270 nan 0.000 0.430 103 W N 1.024 122.360 121.300 0.059 0.000 2.290 103 W HA -0.274 4.386 4.660 -0.000 0.000 0.323 103 W C 2.049 178.606 176.519 0.064 0.000 1.260 103 W CA 0.766 58.139 57.345 0.047 0.000 1.266 103 W CB -1.133 28.343 29.460 0.027 0.000 1.149 103 W HN 0.204 nan 8.180 nan 0.000 0.482 104 L N -0.199 121.224 121.223 0.332 0.000 1.976 104 L HA -0.270 4.070 4.340 -0.000 0.000 0.223 104 L C 2.368 179.379 176.870 0.236 0.000 1.081 104 L CA 1.957 56.956 54.840 0.266 0.000 0.784 104 L CB -2.148 40.109 42.059 0.330 0.000 0.896 104 L HN -0.086 nan 8.230 nan 0.000 0.438 105 V N 0.043 120.098 119.914 0.236 0.000 2.231 105 V HA -0.347 3.773 4.120 -0.000 0.000 0.250 105 V C 2.768 178.930 176.094 0.114 0.000 1.058 105 V CA 1.951 64.334 62.300 0.138 0.000 1.022 105 V CB -0.833 31.045 31.823 0.090 0.000 0.640 105 V HN 0.520 nan 8.190 nan 0.000 0.445 106 Q N 0.514 120.394 119.800 0.133 0.000 1.998 106 Q HA -0.280 4.060 4.340 -0.000 0.000 0.209 106 Q C 2.430 178.485 176.000 0.092 0.000 1.002 106 Q CA 2.343 58.215 55.803 0.114 0.000 0.858 106 Q CB -1.165 27.668 28.738 0.157 0.000 0.932 106 Q HN 0.658 nan 8.270 nan 0.000 0.416 107 A N 1.077 123.960 122.820 0.105 0.000 2.076 107 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 107 A C 2.302 179.926 177.584 0.068 0.000 1.160 107 A CA 1.935 54.013 52.037 0.069 0.000 0.653 107 A CB -0.558 18.480 19.000 0.065 0.000 0.801 107 A HN 0.431 nan 8.150 nan 0.000 0.455 108 A N 0.195 123.065 122.820 0.084 0.000 1.855 108 A HA -0.075 4.245 4.320 -0.000 0.000 0.213 108 A C 1.662 179.274 177.584 0.047 0.000 1.195 108 A CA 1.108 53.186 52.037 0.069 0.000 0.610 108 A CB -0.496 18.552 19.000 0.080 0.000 0.837 108 A HN 0.493 nan 8.150 nan 0.000 0.444 109 N N 0.557 119.283 118.700 0.044 0.000 2.666 109 N HA -0.076 4.664 4.740 -0.000 0.000 0.194 109 N C 0.260 175.789 175.510 0.031 0.000 1.220 109 N CA 0.642 53.710 53.050 0.031 0.000 0.928 109 N CB -0.008 38.496 38.487 0.029 0.000 0.997 109 N HN 0.607 nan 8.380 nan 0.000 0.447 110 Q N 0.223 120.044 119.800 0.035 0.000 2.155 110 Q HA 0.208 4.548 4.340 -0.000 0.000 0.273 110 Q C -0.509 175.509 176.000 0.030 0.000 0.857 110 Q CA -0.087 55.734 55.803 0.029 0.000 1.116 110 Q CB 0.833 29.587 28.738 0.027 0.000 1.209 110 Q HN 0.221 nan 8.270 nan 0.000 0.460 111 R N 1.320 121.842 120.500 0.038 0.000 2.437 111 R HA 0.278 4.618 4.340 -0.000 0.000 0.310 111 R C -1.894 174.433 176.300 0.044 0.000 0.955 111 R CA -1.767 54.361 56.100 0.047 0.000 0.851 111 R CB 1.097 31.441 30.300 0.074 0.000 1.161 111 R HN -0.126 nan 8.270 nan 0.000 0.446 112 P HA -0.190 nan 4.420 nan 0.000 0.231 112 P C -0.575 176.748 177.300 0.039 0.000 1.154 112 P CA 0.915 64.035 63.100 0.032 0.000 0.762 112 P CB 0.224 31.939 31.700 0.025 0.000 0.790 113 E N 1.144 121.378 120.200 0.057 0.000 2.498 113 E HA -0.052 4.298 4.350 -0.000 0.000 0.252 113 E C 1.348 177.968 176.600 0.035 0.000 1.025 113 E CA 0.129 56.568 56.400 0.064 0.000 0.938 113 E CB 0.214 29.969 29.700 0.091 0.000 0.947 113 E HN 0.241 nan 8.360 nan 0.000 0.478 114 R N 2.265 122.784 120.500 0.031 0.000 2.293 114 R HA -0.074 4.266 4.340 -0.000 0.000 0.219 114 R C 0.375 176.682 176.300 0.012 0.000 1.091 114 R CA 0.718 56.830 56.100 0.020 0.000 1.004 114 R CB -0.080 30.232 30.300 0.020 0.000 0.865 114 R HN 0.321 nan 8.270 nan 0.000 0.469 115 R N -0.596 119.907 120.500 0.006 0.000 2.500 115 R HA 0.347 4.687 4.340 -0.000 0.000 0.299 115 R C 0.539 176.825 176.300 -0.023 0.000 1.038 115 R CA 0.027 56.124 56.100 -0.005 0.000 0.903 115 R CB 1.716 32.014 30.300 -0.003 0.000 1.177 115 R HN -0.076 nan 8.270 nan 0.000 0.455 116 A N 3.098 125.905 122.820 -0.021 0.000 1.900 116 A HA -0.401 3.919 4.320 -0.000 0.000 0.250 116 A C 2.118 179.666 177.584 -0.059 0.000 2.132 116 A CA 2.952 54.969 52.037 -0.033 0.000 0.861 116 A CB -1.201 17.781 19.000 -0.029 0.000 0.830 116 A HN 0.889 nan 8.150 nan 0.000 0.499 117 A N -0.873 121.910 122.820 -0.062 0.000 1.870 117 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 117 A C 2.495 179.997 177.584 -0.136 0.000 1.224 117 A CA 4.086 56.070 52.037 -0.089 0.000 0.650 117 A CB -1.815 17.148 19.000 -0.062 0.000 0.836 117 A HN 1.783 nan 8.150 nan 0.000 0.454 118 V N -1.786 118.048 119.914 -0.134 0.000 2.527 118 V HA -0.321 3.799 4.120 -0.000 0.000 0.255 118 V C 2.145 177.956 176.094 -0.472 0.000 1.081 118 V CA 2.482 64.642 62.300 -0.234 0.000 1.092 118 V CB -1.050 30.712 31.823 -0.102 0.000 0.673 118 V HN 0.576 nan 8.190 nan 0.000 0.470 119 R N -0.239 120.110 120.500 -0.250 0.000 2.119 119 R HA 0.106 4.446 4.340 -0.000 0.000 0.222 119 R C 2.345 178.545 176.300 -0.167 0.000 1.088 119 R CA 1.492 57.481 56.100 -0.186 0.000 0.984 119 R CB -0.325 29.944 30.300 -0.052 0.000 0.884 119 R HN 0.466 nan 8.270 nan 0.000 0.447 120 I N 1.155 121.644 120.570 -0.135 0.000 2.202 120 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 120 I C 2.618 178.688 176.117 -0.079 0.000 1.091 120 I CA 1.227 62.497 61.300 -0.049 0.000 1.368 120 I CB -1.595 36.372 38.000 -0.056 0.000 1.058 120 I HN 0.076 nan 8.210 nan 0.000 0.410 121 A N 1.301 124.008 122.820 -0.188 0.000 1.852 121 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 121 A C 2.229 179.797 177.584 -0.027 0.000 1.215 121 A CA 2.437 54.392 52.037 -0.137 0.000 0.641 121 A CB -1.617 17.278 19.000 -0.175 0.000 0.838 121 A HN 0.592 nan 8.150 nan 0.000 0.450 122 H N -1.650 117.425 119.070 0.009 0.000 2.290 122 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 122 H C 2.136 177.471 175.328 0.012 0.000 1.087 122 H CA 1.172 57.225 56.048 0.008 0.000 1.291 122 H CB -0.117 29.650 29.762 0.008 0.000 1.369 122 H HN 0.501 nan 8.280 nan 0.000 0.492 123 E N 0.986 121.257 120.200 0.120 0.000 2.333 123 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 123 E C 1.669 178.304 176.600 0.057 0.000 1.010 123 E CA 0.708 57.159 56.400 0.085 0.000 0.841 123 E CB -0.090 29.660 29.700 0.083 0.000 0.757 123 E HN 0.479 nan 8.360 nan 0.000 0.508 124 L N -1.477 119.773 121.223 0.044 0.000 2.470 124 L HA 0.168 4.508 4.340 -0.000 0.000 0.219 124 L C 2.107 178.978 176.870 0.002 0.000 1.071 124 L CA 0.098 54.939 54.840 0.002 0.000 0.850 124 L CB -0.033 42.031 42.059 0.008 0.000 1.040 124 L HN 0.141 nan 8.230 nan 0.000 0.475 125 M N -0.340 119.281 119.600 0.035 0.000 2.073 125 M HA -0.152 4.328 4.480 -0.000 0.000 0.259 125 M C 1.638 177.954 176.300 0.027 0.000 1.079 125 M CA 1.664 56.986 55.300 0.038 0.000 1.131 125 M CB -0.352 32.291 32.600 0.072 0.000 1.316 125 M HN 0.085 nan 8.290 nan 0.000 0.415 126 D N 0.720 121.145 120.400 0.042 0.000 2.221 126 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 126 D C 1.790 178.094 176.300 0.007 0.000 0.982 126 D CA 1.443 55.456 54.000 0.021 0.000 0.857 126 D CB -0.270 40.547 40.800 0.028 0.000 0.934 126 D HN 0.357 nan 8.370 nan 0.000 0.475 127 A N 1.180 124.004 122.820 0.006 0.000 1.832 127 A HA 0.082 4.402 4.320 -0.000 0.000 0.214 127 A C 2.357 179.925 177.584 -0.026 0.000 1.204 127 A CA 1.979 54.010 52.037 -0.011 0.000 0.606 127 A CB -1.083 17.908 19.000 -0.015 0.000 0.849 127 A HN 0.195 nan 8.150 nan 0.000 0.445 128 A N -0.322 122.476 122.820 -0.036 0.000 1.971 128 A HA -0.294 4.026 4.320 -0.000 0.000 0.222 128 A C 2.033 179.601 177.584 -0.027 0.000 1.182 128 A CA 2.217 54.228 52.037 -0.044 0.000 0.649 128 A CB -0.658 18.316 19.000 -0.043 0.000 0.818 128 A HN 0.727 nan 8.150 nan 0.000 0.458 129 E N -2.005 118.186 120.200 -0.016 0.000 2.152 129 E HA 0.140 4.490 4.350 -0.000 0.000 0.192 129 E C 1.397 177.988 176.600 -0.015 0.000 0.983 129 E CA 1.143 57.536 56.400 -0.012 0.000 0.818 129 E CB -0.086 29.610 29.700 -0.007 0.000 0.758 129 E HN 0.647 nan 8.360 nan 0.000 0.467 130 G N 1.076 109.866 108.800 -0.017 0.000 3.638 130 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.196 130 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.196 130 G C -0.045 174.843 174.900 -0.020 0.000 1.315 130 G CA -0.090 44.998 45.100 -0.019 0.000 0.944 130 G HN 0.220 nan 8.290 nan 0.000 0.434 131 K N 1.930 122.320 120.400 -0.017 0.000 2.989 131 K HA 0.473 4.793 4.320 -0.000 0.000 0.264 131 K C 0.756 177.347 176.600 -0.015 0.000 1.228 131 K CA 0.342 56.618 56.287 -0.019 0.000 1.186 131 K CB 0.135 32.626 32.500 -0.017 0.000 1.409 131 K HN 0.511 nan 8.250 nan 0.000 0.271 132 G N -0.200 108.588 108.800 -0.019 0.000 2.491 132 G HA2 0.403 4.363 3.960 -0.000 0.000 0.327 132 G HA3 0.403 4.363 3.960 -0.000 0.000 0.327 132 G C 0.717 175.600 174.900 -0.027 0.000 1.189 132 G CA -0.711 44.382 45.100 -0.012 0.000 0.956 132 G HN 0.257 nan 8.290 nan 0.000 0.491 133 G N -0.019 108.771 108.800 -0.017 0.000 2.404 133 G HA2 0.144 4.104 3.960 -0.000 0.000 0.213 133 G HA3 0.144 4.104 3.960 -0.000 0.000 0.213 133 G C 1.972 176.826 174.900 -0.076 0.000 1.189 133 G CA 1.660 46.739 45.100 -0.035 0.000 0.796 133 G HN 0.934 nan 8.290 nan 0.000 0.532 134 A N 0.384 123.178 122.820 -0.043 0.000 1.883 134 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 134 A C 2.604 180.073 177.584 -0.193 0.000 1.186 134 A CA 2.061 54.054 52.037 -0.075 0.000 0.624 134 A CB -0.925 18.134 19.000 0.098 0.000 0.822 134 A HN 0.291 nan 8.150 nan 0.000 0.444 135 V N 0.555 120.412 119.914 -0.095 0.000 2.317 135 V HA -0.320 3.800 4.120 -0.000 0.000 0.251 135 V C 2.654 178.645 176.094 -0.172 0.000 1.065 135 V CA 2.397 64.633 62.300 -0.106 0.000 1.049 135 V CB -0.668 31.122 31.823 -0.054 0.000 0.651 135 V HN 0.490 nan 8.190 nan 0.000 0.450 136 K N 0.110 120.418 120.400 -0.152 0.000 2.113 136 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 136 K C 2.180 178.639 176.600 -0.235 0.000 1.047 136 K CA 1.598 57.795 56.287 -0.150 0.000 0.928 136 K CB -0.282 32.151 32.500 -0.112 0.000 0.716 136 K HN 0.444 nan 8.250 nan 0.000 0.446 137 K N 0.499 120.673 120.400 -0.375 0.000 2.103 137 K HA -0.115 4.205 4.320 -0.000 0.000 0.204 137 K C 2.081 178.246 176.600 -0.725 0.000 1.052 137 K CA 0.771 56.711 56.287 -0.577 0.000 0.945 137 K CB -0.056 31.916 32.500 -0.881 0.000 0.722 137 K HN 0.128 nan 8.250 nan 0.000 0.443 138 K N 1.743 121.699 120.400 -0.740 0.000 2.059 138 K HA -0.252 4.068 4.320 -0.000 0.000 0.212 138 K C 1.596 178.062 176.600 -0.224 0.000 1.050 138 K CA 1.982 57.974 56.287 -0.492 0.000 0.927 138 K CB 0.031 32.441 32.500 -0.150 0.000 0.714 138 K HN 0.134 nan 8.250 nan 0.000 0.447 139 E N 0.493 120.585 120.200 -0.179 0.000 2.016 139 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 139 E C 1.985 178.532 176.600 -0.089 0.000 0.985 139 E CA 1.287 57.628 56.400 -0.098 0.000 0.802 139 E CB -0.087 29.565 29.700 -0.079 0.000 0.762 139 E HN 0.330 nan 8.360 nan 0.000 0.448 140 D N 0.316 120.645 120.400 -0.118 0.000 2.220 140 D HA -0.176 4.464 4.640 -0.000 0.000 0.198 140 D C 1.905 178.169 176.300 -0.059 0.000 1.001 140 D CA 0.986 54.935 54.000 -0.085 0.000 0.875 140 D CB 0.100 40.837 40.800 -0.105 0.000 0.921 140 D HN 0.035 nan 8.370 nan 0.000 0.454 141 V N 0.474 120.338 119.914 -0.082 0.000 2.256 141 V HA -0.174 3.946 4.120 -0.000 0.000 0.240 141 V C 2.362 178.474 176.094 0.030 0.000 1.036 141 V CA 1.332 63.628 62.300 -0.007 0.000 1.008 141 V CB -0.451 31.383 31.823 0.018 0.000 0.648 141 V HN -0.004 nan 8.190 nan 0.000 0.453 142 E N 0.590 120.803 120.200 0.022 0.000 2.082 142 E HA -0.283 4.067 4.350 -0.000 0.000 0.215 142 E C 2.332 178.950 176.600 0.030 0.000 1.048 142 E CA 2.027 58.449 56.400 0.037 0.000 0.869 142 E CB -0.368 29.344 29.700 0.019 0.000 0.773 142 E HN 0.346 nan 8.360 nan 0.000 0.466 143 R N -0.832 119.675 120.500 0.012 0.000 2.153 143 R HA -0.238 4.102 4.340 -0.000 0.000 0.252 143 R C 2.286 178.603 176.300 0.028 0.000 1.158 143 R CA 1.797 57.905 56.100 0.014 0.000 0.975 143 R CB -0.408 29.893 30.300 0.002 0.000 0.871 143 R HN 0.280 nan 8.270 nan 0.000 0.450 144 M N 0.588 120.209 119.600 0.035 0.000 2.151 144 M HA -0.145 4.335 4.480 -0.000 0.000 0.256 144 M C 1.387 177.724 176.300 0.062 0.000 1.072 144 M CA 1.382 56.712 55.300 0.050 0.000 1.090 144 M CB -1.440 31.194 32.600 0.058 0.000 1.294 144 M HN 0.099 nan 8.290 nan 0.000 0.415 145 A N 0.311 123.170 122.820 0.065 0.000 2.507 145 A HA 0.202 4.522 4.320 -0.000 0.000 0.235 145 A C 1.110 178.726 177.584 0.053 0.000 1.070 145 A CA 0.421 52.499 52.037 0.069 0.000 0.768 145 A CB 0.200 19.240 19.000 0.068 0.000 1.011 145 A HN 0.622 nan 8.150 nan 0.000 0.502 146 E N -1.319 118.911 120.200 0.050 0.000 4.524 146 E HA -0.326 4.024 4.350 -0.000 0.000 0.156 146 E C 1.562 178.183 176.600 0.034 0.000 1.022 146 E CA 2.231 58.651 56.400 0.033 0.000 2.575 146 E CB -2.139 27.576 29.700 0.024 0.000 1.632 146 E HN 1.213 nan 8.360 nan 0.000 0.569 147 A N 0.759 123.606 122.820 0.044 0.000 1.855 147 A HA -0.074 4.246 4.320 -0.000 0.000 0.215 147 A C 1.735 179.366 177.584 0.078 0.000 1.191 147 A CA 2.071 54.138 52.037 0.050 0.000 0.613 147 A CB -0.536 18.494 19.000 0.050 0.000 0.829 147 A HN 0.320 nan 8.150 nan 0.000 0.442 148 N N -1.326 117.442 118.700 0.113 0.000 2.314 148 N HA 0.131 4.871 4.740 -0.000 0.000 0.200 148 N C 1.370 176.984 175.510 0.173 0.000 1.135 148 N CA -0.135 53.039 53.050 0.207 0.000 0.835 148 N CB -0.038 38.573 38.487 0.206 0.000 0.989 148 N HN 0.432 nan 8.380 nan 0.000 0.478 149 R N 0.869 121.416 120.500 0.079 0.000 2.154 149 R HA -0.247 4.093 4.340 -0.000 0.000 0.248 149 R C 1.907 178.202 176.300 -0.009 0.000 1.155 149 R CA 1.379 57.504 56.100 0.041 0.000 0.979 149 R CB -0.199 30.108 30.300 0.011 0.000 0.869 149 R HN 0.283 nan 8.270 nan 0.000 0.452 150 A N 0.679 123.440 122.820 -0.098 0.000 1.873 150 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 150 A C 1.019 178.411 177.584 -0.321 0.000 1.269 150 A CA 1.803 53.636 52.037 -0.339 0.000 0.671 150 A CB -1.193 17.393 19.000 -0.691 0.000 0.842 150 A HN 0.510 nan 8.150 nan 0.000 0.460 151 Y N 0.289 120.539 120.300 -0.082 0.000 3.103 151 Y HA 0.403 4.953 4.550 -0.000 0.000 0.389 151 Y C 1.760 177.639 175.900 -0.035 0.000 1.082 151 Y CA -0.201 57.796 58.100 -0.172 0.000 1.987 151 Y CB -1.187 37.019 38.460 -0.424 0.000 2.096 151 Y HN 0.372 nan 8.280 nan 0.000 0.423 152 A N 0.742 123.697 122.820 0.226 0.000 1.855 152 A HA -0.181 4.139 4.320 -0.000 0.000 0.213 152 A C 2.162 179.898 177.584 0.254 0.000 1.195 152 A CA 1.408 53.564 52.037 0.197 0.000 0.610 152 A CB -0.825 18.245 19.000 0.116 0.000 0.837 152 A HN 0.741 nan 8.150 nan 0.000 0.444 153 H N -1.099 117.984 119.070 0.021 0.000 2.437 153 H HA -0.231 4.325 4.556 -0.000 0.000 0.296 153 H C 0.572 176.044 175.328 0.241 0.000 1.121 153 H CA 1.339 57.439 56.048 0.087 0.000 1.255 153 H CB -1.481 28.306 29.762 0.042 0.000 1.366 153 H HN 0.662 nan 8.280 nan 0.000 0.512 154 Y N 1.563 121.707 120.300 -0.260 0.000 2.937 154 Y HA 0.061 4.611 4.550 -0.000 0.000 0.364 154 Y C 1.705 177.658 175.900 0.088 0.000 1.164 154 Y CA -0.501 57.520 58.100 -0.131 0.000 2.025 154 Y CB -0.098 38.255 38.460 -0.179 0.000 2.155 154 Y HN 0.146 nan 8.280 nan 0.000 0.409 155 R N 1.973 122.625 120.500 0.253 0.000 2.313 155 R HA -0.073 4.267 4.340 -0.000 0.000 0.199 155 R C 0.656 177.085 176.300 0.215 0.000 0.958 155 R CA -0.142 56.092 56.100 0.223 0.000 1.047 155 R CB 0.014 30.387 30.300 0.123 0.000 0.955 155 R HN 0.615 nan 8.270 nan 0.000 0.481 156 W N 0.000 121.313 121.300 0.022 0.000 2.388 156 W HA 0.000 4.660 4.660 0.000 0.000 0.303 156 W CA 0.000 57.344 57.345 -0.001 0.000 1.226 156 W CB 0.000 29.449 29.460 -0.018 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535