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 1xnq_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 19.008 19.000 0.013 0.000 0.831 3 R N -0.123 120.383 120.500 0.009 0.000 2.119 3 R HA 0.062 4.402 4.340 -0.000 0.000 0.222 3 R C 2.044 178.348 176.300 0.007 0.000 1.088 3 R CA 1.445 57.550 56.100 0.008 0.000 0.984 3 R CB 0.026 30.329 30.300 0.006 0.000 0.884 3 R HN 0.644 nan 8.270 nan 0.000 0.447 4 R N -0.494 120.009 120.500 0.006 0.000 2.033 4 R HA 0.116 4.456 4.340 -0.000 0.000 0.219 4 R C 0.731 177.035 176.300 0.006 0.000 1.223 4 R CA 0.751 56.854 56.100 0.005 0.000 0.971 4 R CB 0.119 30.421 30.300 0.004 0.000 0.855 4 R HN 0.007 nan 8.270 nan 0.000 0.452 5 R N 0.225 120.728 120.500 0.006 0.000 2.875 5 R HA 0.323 4.663 4.340 -0.000 0.000 0.251 5 R C 0.048 176.352 176.300 0.007 0.000 1.123 5 R CA -0.744 55.359 56.100 0.006 0.000 1.064 5 R CB 1.017 31.320 30.300 0.004 0.000 1.205 5 R HN -0.014 nan 8.270 nan 0.000 0.503 6 R N 1.183 121.687 120.500 0.007 0.000 4.680 6 R HA 0.160 4.500 4.340 -0.000 0.000 0.222 6 R C -0.654 175.649 176.300 0.005 0.000 1.803 6 R CA 0.015 56.119 56.100 0.008 0.000 1.560 6 R CB -0.422 29.883 30.300 0.008 0.000 1.412 6 R HN 0.758 nan 8.270 nan 0.000 0.815 7 A N 2.832 125.655 122.820 0.004 0.000 1.984 7 A HA -0.217 4.103 4.320 -0.000 0.000 0.335 7 A C 0.035 177.618 177.584 -0.001 0.000 0.768 7 A CA 0.718 52.756 52.037 0.001 0.000 1.493 7 A CB -0.439 18.562 19.000 0.001 0.000 0.622 7 A HN 0.729 nan 8.150 nan 0.000 0.227 8 E N 1.548 121.748 120.200 -0.001 0.000 2.442 8 E HA 0.309 4.659 4.350 -0.000 0.000 0.262 8 E C -0.126 176.472 176.600 -0.004 0.000 1.004 8 E CA -0.336 56.063 56.400 -0.002 0.000 0.928 8 E CB 0.098 29.797 29.700 -0.001 0.000 0.937 8 E HN 0.495 nan 8.360 nan 0.000 0.446 9 V N 3.845 123.755 119.914 -0.005 0.000 2.390 9 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 9 V C 1.098 177.188 176.094 -0.007 0.000 1.043 9 V CA -0.148 62.147 62.300 -0.008 0.000 1.047 9 V CB -0.699 31.118 31.823 -0.010 0.000 1.066 9 V HN 0.626 nan 8.190 nan 0.000 0.481 10 R N 3.818 124.313 120.500 -0.008 0.000 2.481 10 R HA -0.074 4.266 4.340 -0.000 0.000 0.291 10 R C 0.288 176.584 176.300 -0.006 0.000 0.934 10 R CA 0.069 56.165 56.100 -0.007 0.000 1.116 10 R CB 0.268 30.562 30.300 -0.009 0.000 0.895 10 R HN 0.682 nan 8.270 nan 0.000 0.410 11 Q N 2.376 122.174 119.800 -0.003 0.000 2.396 11 Q HA 0.400 4.740 4.340 -0.000 0.000 0.221 11 Q C -1.063 174.936 176.000 -0.001 0.000 1.025 11 Q CA -0.166 55.636 55.803 -0.001 0.000 0.946 11 Q CB 0.923 29.662 28.738 0.002 0.000 1.224 11 Q HN 0.511 nan 8.270 nan 0.000 0.539 12 L N 0.964 122.188 121.223 0.002 0.000 2.371 12 L HA 0.385 4.725 4.340 -0.000 0.000 0.262 12 L C -1.153 175.723 176.870 0.010 0.000 1.006 12 L CA -0.559 54.283 54.840 0.003 0.000 0.818 12 L CB 2.255 44.314 42.059 0.001 0.000 1.354 12 L HN 0.546 nan 8.230 nan 0.000 0.415 13 Q N 4.144 123.951 119.800 0.011 0.000 2.288 13 Q HA 0.313 4.653 4.340 -0.000 0.000 0.258 13 Q C -2.178 173.839 176.000 0.029 0.000 0.957 13 Q CA -1.623 54.191 55.803 0.019 0.000 0.919 13 Q CB 0.907 29.657 28.738 0.019 0.000 1.185 13 Q HN 0.336 nan 8.270 nan 0.000 0.408 14 P HA -0.102 nan 4.420 nan 0.000 0.269 14 P C -0.178 177.164 177.300 0.070 0.000 1.217 14 P CA -0.205 62.926 63.100 0.052 0.000 0.783 14 P CB 0.643 32.373 31.700 0.050 0.000 0.898 15 D N 0.716 121.177 120.400 0.101 0.000 2.443 15 D HA -0.030 4.610 4.640 -0.000 0.000 0.239 15 D C 0.923 177.314 176.300 0.153 0.000 1.136 15 D CA -0.052 54.042 54.000 0.156 0.000 0.879 15 D CB 0.317 41.264 40.800 0.245 0.000 1.195 15 D HN 0.084 nan 8.370 nan 0.000 0.443 16 L N 3.633 124.965 121.223 0.182 0.000 2.693 16 L HA 0.063 4.403 4.340 -0.000 0.000 0.242 16 L C 0.799 177.713 176.870 0.073 0.000 1.157 16 L CA 0.298 55.210 54.840 0.121 0.000 0.929 16 L CB -1.164 40.974 42.059 0.132 0.000 1.103 16 L HN 0.330 nan 8.230 nan 0.000 0.430 17 V N -3.060 116.921 119.914 0.112 0.000 5.773 17 V HA -0.016 4.104 4.120 -0.000 0.000 0.097 17 V C 1.385 177.447 176.094 -0.053 0.000 1.006 17 V CA -0.241 62.034 62.300 -0.041 0.000 1.103 17 V CB -0.412 31.345 31.823 -0.111 0.000 1.712 17 V HN -0.068 nan 8.190 nan 0.000 0.617 18 Y N 2.415 122.772 120.300 0.095 0.000 2.483 18 Y HA 0.264 4.814 4.550 -0.000 0.000 0.291 18 Y C 1.983 177.926 175.900 0.071 0.000 1.143 18 Y CA 1.206 59.357 58.100 0.085 0.000 1.289 18 Y CB -0.720 37.814 38.460 0.122 0.000 0.983 18 Y HN 0.648 nan 8.280 nan 0.000 0.556 19 G N 0.468 109.392 108.800 0.208 0.000 2.198 19 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 19 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 19 G C -0.311 174.666 174.900 0.127 0.000 1.025 19 G CA 0.454 45.633 45.100 0.132 0.000 0.769 19 G HN 0.424 nan 8.290 nan 0.000 0.507 20 D N -0.719 119.774 120.400 0.156 0.000 2.252 20 D HA 0.480 5.120 4.640 -0.000 0.000 0.245 20 D C 1.846 178.194 176.300 0.080 0.000 1.009 20 D CA 0.016 54.085 54.000 0.115 0.000 0.870 20 D CB 2.115 42.995 40.800 0.134 0.000 1.251 20 D HN 0.371 nan 8.370 nan 0.000 0.460 21 V N 2.481 122.432 119.914 0.062 0.000 2.323 21 V HA -0.133 3.987 4.120 -0.000 0.000 0.244 21 V C 2.463 178.581 176.094 0.040 0.000 1.041 21 V CA 0.868 63.192 62.300 0.041 0.000 1.025 21 V CB -0.922 30.920 31.823 0.033 0.000 0.656 21 V HN 0.545 nan 8.190 nan 0.000 0.451 22 L N 0.657 121.923 121.223 0.072 0.000 2.137 22 L HA -0.135 4.205 4.340 -0.000 0.000 0.213 22 L C 2.376 179.336 176.870 0.148 0.000 1.085 22 L CA 2.112 57.028 54.840 0.126 0.000 0.760 22 L CB -0.728 41.435 42.059 0.173 0.000 0.893 22 L HN 0.201 nan 8.230 nan 0.000 0.434 23 V N -0.806 119.108 119.914 0.001 0.000 2.270 23 V HA -0.287 3.833 4.120 -0.000 0.000 0.245 23 V C 2.458 178.369 176.094 -0.305 0.000 1.043 23 V CA 2.216 64.306 62.300 -0.350 0.000 1.014 23 V CB -1.107 30.547 31.823 -0.281 0.000 0.645 23 V HN 0.565 nan 8.190 nan 0.000 0.447 24 T N 0.659 115.135 114.554 -0.130 0.000 2.684 24 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 24 T C 2.083 176.726 174.700 -0.096 0.000 1.036 24 T CA 1.744 63.782 62.100 -0.104 0.000 1.148 24 T CB -0.591 68.258 68.868 -0.032 0.000 0.863 24 T HN 0.570 nan 8.240 nan 0.000 0.436 25 A N 1.437 124.236 122.820 -0.035 0.000 1.869 25 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 25 A C 2.052 179.636 177.584 0.000 0.000 1.203 25 A CA 1.985 54.019 52.037 -0.005 0.000 0.638 25 A CB -1.198 17.825 19.000 0.038 0.000 0.831 25 A HN 0.474 nan 8.150 nan 0.000 0.450 26 F N 0.671 120.547 119.950 -0.123 0.000 2.134 26 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 26 F C 2.028 177.675 175.800 -0.255 0.000 1.097 26 F CA 1.680 59.603 58.000 -0.128 0.000 1.264 26 F CB -0.258 38.735 39.000 -0.012 0.000 1.001 26 F HN 0.203 nan 8.300 nan 0.000 0.479 27 I N 0.315 120.655 120.570 -0.382 0.000 2.264 27 I HA -0.360 3.810 4.170 -0.000 0.000 0.248 27 I C 2.038 177.973 176.117 -0.302 0.000 1.111 27 I CA 1.773 62.814 61.300 -0.431 0.000 1.382 27 I CB -0.853 36.913 38.000 -0.390 0.000 1.060 27 I HN 0.279 nan 8.210 nan 0.000 0.418 28 N N 0.845 119.416 118.700 -0.215 0.000 2.084 28 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 28 N C 1.722 177.128 175.510 -0.173 0.000 1.030 28 N CA 0.890 53.849 53.050 -0.153 0.000 0.849 28 N CB 0.032 38.459 38.487 -0.100 0.000 1.012 28 N HN 0.214 nan 8.380 nan 0.000 0.423 29 K N 1.049 121.322 120.400 -0.211 0.000 2.280 29 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 29 K C 1.806 178.255 176.600 -0.252 0.000 1.047 29 K CA 0.721 56.885 56.287 -0.205 0.000 0.942 29 K CB -0.257 32.127 32.500 -0.194 0.000 0.739 29 K HN 0.397 nan 8.250 nan 0.000 0.457 30 I N 0.477 120.831 120.570 -0.361 0.000 2.406 30 I HA -0.077 4.093 4.170 -0.000 0.000 0.249 30 I C 1.577 177.591 176.117 -0.172 0.000 1.122 30 I CA 0.032 61.150 61.300 -0.303 0.000 1.431 30 I CB -0.087 37.694 38.000 -0.366 0.000 1.087 30 I HN 0.153 nan 8.210 nan 0.000 0.424 31 M N 3.281 122.787 119.600 -0.157 0.000 2.250 31 M HA 0.069 4.549 4.480 -0.000 0.000 0.337 31 M C -0.004 176.250 176.300 -0.076 0.000 1.161 31 M CA 0.765 56.005 55.300 -0.099 0.000 1.088 31 M CB 0.272 32.818 32.600 -0.089 0.000 1.639 31 M HN 0.209 nan 8.290 nan 0.000 0.447 32 R N 3.462 123.929 120.500 -0.053 0.000 2.584 32 R HA 0.369 4.709 4.340 -0.000 0.000 0.276 32 R C -1.144 175.138 176.300 -0.028 0.000 1.046 32 R CA -0.641 55.435 56.100 -0.040 0.000 0.906 32 R CB 1.075 31.353 30.300 -0.036 0.000 1.215 32 R HN 0.840 nan 8.270 nan 0.000 0.449 33 D N 1.777 122.163 120.400 -0.024 0.000 3.017 33 D HA -0.148 4.492 4.640 -0.000 0.000 0.220 33 D C 0.642 176.932 176.300 -0.017 0.000 1.141 33 D CA 1.627 55.617 54.000 -0.017 0.000 0.848 33 D CB -1.170 39.621 40.800 -0.013 0.000 1.102 33 D HN 1.209 nan 8.370 nan 0.000 0.427 34 G N 0.611 109.398 108.800 -0.022 0.000 2.283 34 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.280 34 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.280 34 G C 0.280 175.169 174.900 -0.017 0.000 1.029 34 G CA 0.852 45.940 45.100 -0.020 0.000 0.840 34 G HN 0.465 nan 8.290 nan 0.000 0.505 35 K N 0.026 120.414 120.400 -0.020 0.000 2.535 35 K HA 0.252 4.572 4.320 -0.000 0.000 0.242 35 K C 1.531 178.121 176.600 -0.018 0.000 1.210 35 K CA -0.282 55.997 56.287 -0.014 0.000 1.178 35 K CB 0.573 33.066 32.500 -0.012 0.000 1.778 35 K HN 0.288 nan 8.250 nan 0.000 0.372 36 K N 1.293 121.683 120.400 -0.017 0.000 2.360 36 K HA -0.193 4.127 4.320 -0.000 0.000 0.201 36 K C 1.220 177.818 176.600 -0.003 0.000 1.046 36 K CA 1.098 57.373 56.287 -0.020 0.000 0.940 36 K CB 0.115 32.607 32.500 -0.013 0.000 0.748 36 K HN 0.444 nan 8.250 nan 0.000 0.465 37 N N 0.404 119.109 118.700 0.010 0.000 2.131 37 N HA -0.153 4.587 4.740 -0.000 0.000 0.190 37 N C 1.850 177.378 175.510 0.029 0.000 1.055 37 N CA 0.887 53.955 53.050 0.031 0.000 0.853 37 N CB -0.111 38.394 38.487 0.030 0.000 1.035 37 N HN 0.081 nan 8.380 nan 0.000 0.440 38 L N 1.675 122.908 121.223 0.018 0.000 2.211 38 L HA -0.193 4.147 4.340 -0.000 0.000 0.216 38 L C 2.035 178.907 176.870 0.003 0.000 1.092 38 L CA 1.880 56.728 54.840 0.014 0.000 0.767 38 L CB -0.924 41.137 42.059 0.004 0.000 0.894 38 L HN 0.260 nan 8.230 nan 0.000 0.437 39 A N -0.371 122.438 122.820 -0.018 0.000 1.841 39 A HA 0.033 4.353 4.320 -0.000 0.000 0.214 39 A C 2.508 180.060 177.584 -0.052 0.000 1.195 39 A CA 1.940 53.946 52.037 -0.052 0.000 0.611 39 A CB -1.352 17.598 19.000 -0.084 0.000 0.835 39 A HN 0.609 nan 8.150 nan 0.000 0.443 40 A N 0.261 123.051 122.820 -0.050 0.000 1.892 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 40 A C 2.222 179.802 177.584 -0.006 0.000 1.188 40 A CA 1.837 53.812 52.037 -0.103 0.000 0.631 40 A CB -0.617 18.416 19.000 0.054 0.000 0.822 40 A HN 0.612 nan 8.150 nan 0.000 0.447 41 R N -0.379 120.194 120.500 0.122 0.000 2.113 41 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 41 R C 2.069 178.439 176.300 0.116 0.000 1.129 41 R CA 1.761 57.964 56.100 0.171 0.000 0.915 41 R CB -0.914 29.447 30.300 0.102 0.000 0.837 41 R HN 0.529 nan 8.270 nan 0.000 0.430 42 I N 0.502 121.108 120.570 0.059 0.000 2.093 42 I HA -0.397 3.773 4.170 -0.000 0.000 0.239 42 I C 2.504 178.660 176.117 0.064 0.000 1.026 42 I CA 1.950 63.279 61.300 0.047 0.000 1.295 42 I CB -0.468 37.549 38.000 0.028 0.000 1.007 42 I HN 0.117 nan 8.210 nan 0.000 0.401 43 F N 0.978 120.859 119.950 -0.115 0.000 2.091 43 F HA -0.316 4.211 4.527 -0.000 0.000 0.299 43 F C 2.406 178.161 175.800 -0.074 0.000 1.103 43 F CA 1.692 59.614 58.000 -0.130 0.000 1.228 43 F CB -0.900 37.914 39.000 -0.310 0.000 0.984 43 F HN 0.063 nan 8.300 nan 0.000 0.477 44 Y N 0.503 120.755 120.300 -0.081 0.000 2.145 44 Y HA -0.282 4.268 4.550 -0.000 0.000 0.286 44 Y C 2.561 178.362 175.900 -0.164 0.000 1.145 44 Y CA 0.859 58.861 58.100 -0.164 0.000 1.148 44 Y CB -0.537 37.937 38.460 0.024 0.000 0.981 44 Y HN 0.079 nan 8.280 nan 0.000 0.507 45 D N 0.237 120.680 120.400 0.071 0.000 2.123 45 D HA -0.220 4.420 4.640 -0.000 0.000 0.196 45 D C 2.224 178.494 176.300 -0.050 0.000 0.992 45 D CA 1.393 55.401 54.000 0.014 0.000 0.833 45 D CB -0.472 40.338 40.800 0.016 0.000 0.954 45 D HN 0.396 nan 8.370 nan 0.000 0.455 46 A N 0.853 123.614 122.820 -0.100 0.000 1.940 46 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 46 A C 2.588 180.067 177.584 -0.176 0.000 1.176 46 A CA 1.374 53.334 52.037 -0.127 0.000 0.631 46 A CB -0.947 17.990 19.000 -0.106 0.000 0.814 46 A HN 0.363 nan 8.150 nan 0.000 0.446 47 C N -0.696 118.427 119.300 -0.296 0.000 2.422 47 C HA -0.070 4.390 4.460 -0.000 0.000 0.279 47 C C 2.661 177.612 174.990 -0.065 0.000 1.305 47 C CA 1.192 60.071 59.018 -0.232 0.000 1.757 47 C CB -1.074 26.526 27.740 -0.234 0.000 1.962 47 C HN 0.606 nan 8.230 nan 0.000 0.499 48 K N 0.794 121.170 120.400 -0.040 0.000 2.025 48 K HA -0.050 4.270 4.320 -0.000 0.000 0.207 48 K C 1.688 178.282 176.600 -0.011 0.000 1.049 48 K CA 1.309 57.589 56.287 -0.011 0.000 0.933 48 K CB -0.241 32.254 32.500 -0.008 0.000 0.714 48 K HN 0.482 nan 8.250 nan 0.000 0.438 49 I N 1.089 121.645 120.570 -0.024 0.000 2.361 49 I HA -0.242 3.928 4.170 -0.000 0.000 0.251 49 I C 2.018 178.142 176.117 0.012 0.000 1.133 49 I CA 1.088 62.380 61.300 -0.012 0.000 1.413 49 I CB -0.178 37.797 38.000 -0.041 0.000 1.073 49 I HN 0.127 nan 8.210 nan 0.000 0.424 50 I N 0.094 120.665 120.570 0.002 0.000 2.830 50 I HA -0.201 3.969 4.170 -0.000 0.000 0.263 50 I C 2.394 178.527 176.117 0.026 0.000 1.230 50 I CA 0.751 62.065 61.300 0.023 0.000 1.480 50 I CB -0.246 37.760 38.000 0.009 0.000 1.095 50 I HN 0.345 nan 8.210 nan 0.000 0.455 51 Q N 0.815 120.627 119.800 0.019 0.000 2.107 51 Q HA -0.071 4.269 4.340 -0.000 0.000 0.195 51 Q C 1.520 177.533 176.000 0.021 0.000 0.964 51 Q CA 1.043 56.859 55.803 0.022 0.000 0.833 51 Q CB -0.233 28.517 28.738 0.020 0.000 0.910 51 Q HN 0.522 nan 8.270 nan 0.000 0.465 52 E N 0.813 121.023 120.200 0.018 0.000 2.495 52 E HA -0.088 4.262 4.350 -0.000 0.000 0.204 52 E C 0.471 177.088 176.600 0.028 0.000 1.163 52 E CA 0.410 56.822 56.400 0.019 0.000 0.922 52 E CB 0.103 29.812 29.700 0.015 0.000 0.918 52 E HN 0.164 nan 8.360 nan 0.000 0.537 53 K N -0.747 119.673 120.400 0.033 0.000 2.612 53 K HA 0.105 4.425 4.320 -0.000 0.000 0.199 53 K C -0.490 176.131 176.600 0.034 0.000 1.520 53 K CA 0.101 56.412 56.287 0.039 0.000 1.039 53 K CB 1.667 34.206 32.500 0.064 0.000 1.286 53 K HN -0.141 nan 8.250 nan 0.000 0.622 54 T N -0.931 113.641 114.554 0.030 0.000 3.041 54 T HA 0.204 4.554 4.350 -0.000 0.000 0.321 54 T C 0.719 175.434 174.700 0.024 0.000 1.184 54 T CA -0.504 61.612 62.100 0.027 0.000 1.050 54 T CB 1.850 70.737 68.868 0.031 0.000 1.159 54 T HN 0.159 nan 8.240 nan 0.000 0.469 55 G N 1.477 110.289 108.800 0.021 0.000 2.443 55 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.219 55 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.219 55 G C 0.465 175.380 174.900 0.024 0.000 1.131 55 G CA 0.704 45.816 45.100 0.020 0.000 0.775 55 G HN 0.566 nan 8.290 nan 0.000 0.547 56 Q N 0.792 120.608 119.800 0.028 0.000 2.354 56 Q HA 0.452 4.792 4.340 -0.000 0.000 0.244 56 Q C -0.261 175.766 176.000 0.045 0.000 0.969 56 Q CA -0.290 55.534 55.803 0.035 0.000 0.885 56 Q CB 0.743 29.501 28.738 0.034 0.000 1.241 56 Q HN 0.343 nan 8.270 nan 0.000 0.461 57 E N 2.661 122.896 120.200 0.058 0.000 2.408 57 E HA -0.015 4.335 4.350 -0.000 0.000 0.259 57 E C -1.662 174.991 176.600 0.089 0.000 1.110 57 E CA -0.986 55.465 56.400 0.085 0.000 0.929 57 E CB -0.128 29.639 29.700 0.111 0.000 0.971 57 E HN 0.396 nan 8.360 nan 0.000 0.438 58 P HA -0.176 nan 4.420 nan 0.000 0.213 58 P C 1.460 178.769 177.300 0.014 0.000 1.170 58 P CA 0.790 63.910 63.100 0.033 0.000 0.889 58 P CB 0.132 31.830 31.700 -0.004 0.000 0.782 59 L N 0.520 121.742 121.223 -0.002 0.000 2.151 59 L HA -0.176 4.164 4.340 -0.000 0.000 0.215 59 L C 2.556 179.493 176.870 0.113 0.000 1.084 59 L CA 1.985 56.817 54.840 -0.013 0.000 0.764 59 L CB -1.299 40.861 42.059 0.167 0.000 0.891 59 L HN -0.085 nan 8.230 nan 0.000 0.435 60 K N -1.395 119.068 120.400 0.104 0.000 2.031 60 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 60 K C 1.894 178.533 176.600 0.066 0.000 1.049 60 K CA 1.502 57.838 56.287 0.082 0.000 0.939 60 K CB -0.047 32.493 32.500 0.066 0.000 0.717 60 K HN 0.272 nan 8.250 nan 0.000 0.438 61 V N 1.527 121.482 119.914 0.068 0.000 2.255 61 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 61 V C 2.135 178.263 176.094 0.056 0.000 1.051 61 V CA 2.006 64.338 62.300 0.052 0.000 1.018 61 V CB -0.730 31.125 31.823 0.054 0.000 0.641 61 V HN 0.320 nan 8.190 nan 0.000 0.445 62 F N 1.694 121.600 119.950 -0.074 0.000 2.032 62 F HA -0.284 4.242 4.527 -0.000 0.000 0.297 62 F C 2.518 178.252 175.800 -0.110 0.000 1.125 62 F CA 2.101 60.031 58.000 -0.116 0.000 1.202 62 F CB -0.506 38.430 39.000 -0.107 0.000 0.958 62 F HN 0.008 nan 8.300 nan 0.000 0.491 63 K N 0.038 120.404 120.400 -0.057 0.000 2.059 63 K HA -0.308 4.012 4.320 -0.000 0.000 0.212 63 K C 2.008 178.503 176.600 -0.175 0.000 1.050 63 K CA 1.993 58.191 56.287 -0.149 0.000 0.927 63 K CB -1.067 31.427 32.500 -0.010 0.000 0.714 63 K HN 0.409 nan 8.250 nan 0.000 0.447 64 Q N 0.748 120.491 119.800 -0.096 0.000 2.045 64 Q HA -0.139 4.201 4.340 -0.000 0.000 0.206 64 Q C 1.970 177.902 176.000 -0.113 0.000 0.991 64 Q CA 2.243 58.000 55.803 -0.078 0.000 0.851 64 Q CB -0.523 28.195 28.738 -0.034 0.000 0.911 64 Q HN 0.311 nan 8.270 nan 0.000 0.418 65 A N -0.392 122.339 122.820 -0.149 0.000 1.842 65 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 65 A C 2.301 179.771 177.584 -0.190 0.000 1.206 65 A CA 2.248 54.193 52.037 -0.153 0.000 0.630 65 A CB -1.375 17.515 19.000 -0.183 0.000 0.839 65 A HN 0.293 nan 8.150 nan 0.000 0.447 66 V N 0.089 119.791 119.914 -0.353 0.000 2.252 66 V HA -0.371 3.749 4.120 -0.000 0.000 0.255 66 V C 2.619 178.611 176.094 -0.171 0.000 1.071 66 V CA 2.833 64.942 62.300 -0.318 0.000 1.050 66 V CB -0.983 30.552 31.823 -0.478 0.000 0.654 66 V HN 0.745 nan 8.190 nan 0.000 0.448 67 E N 0.513 120.620 120.200 -0.154 0.000 2.097 67 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 67 E C 1.957 178.527 176.600 -0.050 0.000 1.000 67 E CA 1.830 58.176 56.400 -0.089 0.000 0.804 67 E CB -0.299 29.356 29.700 -0.074 0.000 0.740 67 E HN 0.658 nan 8.360 nan 0.000 0.454 68 N N -0.724 117.950 118.700 -0.042 0.000 2.300 68 N HA -0.076 4.664 4.740 -0.000 0.000 0.179 68 N C 1.519 177.046 175.510 0.028 0.000 1.016 68 N CA 1.041 54.086 53.050 -0.009 0.000 0.876 68 N CB 0.026 38.507 38.487 -0.010 0.000 0.979 68 N HN 0.092 nan 8.380 nan 0.000 0.432 69 V N 1.221 121.159 119.914 0.039 0.000 3.380 69 V HA -0.040 4.080 4.120 -0.000 0.000 0.268 69 V C 0.667 176.871 176.094 0.183 0.000 1.168 69 V CA 0.651 63.038 62.300 0.146 0.000 1.156 69 V CB -0.553 31.370 31.823 0.166 0.000 0.785 69 V HN 0.164 nan 8.190 nan 0.000 0.487 70 K N 3.143 123.577 120.400 0.057 0.000 2.338 70 K HA 0.182 4.502 4.320 -0.000 0.000 0.290 70 K C -2.384 174.259 176.600 0.072 0.000 1.069 70 K CA -1.350 54.943 56.287 0.011 0.000 0.941 70 K CB 0.528 33.003 32.500 -0.042 0.000 1.023 70 K HN 0.222 nan 8.250 nan 0.000 0.477 71 P HA 0.038 nan 4.420 nan 0.000 0.276 71 P C -0.395 176.940 177.300 0.058 0.000 1.253 71 P CA -0.223 62.975 63.100 0.163 0.000 0.766 71 P CB 0.907 32.807 31.700 0.334 0.000 0.845 72 R N 2.497 123.022 120.500 0.041 0.000 2.210 72 R HA 0.242 4.582 4.340 -0.000 0.000 0.203 72 R C 0.623 176.930 176.300 0.010 0.000 1.010 72 R CA 0.361 56.469 56.100 0.013 0.000 1.008 72 R CB 0.030 30.335 30.300 0.009 0.000 0.923 72 R HN 0.345 nan 8.270 nan 0.000 0.469 73 M N 1.472 121.085 119.600 0.023 0.000 2.518 73 M HA 0.337 4.817 4.480 -0.000 0.000 0.300 73 M C -0.944 175.372 176.300 0.027 0.000 1.175 73 M CA -0.756 54.553 55.300 0.014 0.000 0.890 73 M CB 2.438 35.046 32.600 0.013 0.000 1.710 73 M HN 0.181 nan 8.290 nan 0.000 0.453 74 E N 0.818 121.022 120.200 0.008 0.000 2.430 74 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 74 E C -1.909 174.681 176.600 -0.017 0.000 1.003 74 E CA -0.875 55.535 56.400 0.016 0.000 0.801 74 E CB 2.615 32.331 29.700 0.028 0.000 1.313 74 E HN 0.381 nan 8.360 nan 0.000 0.459 75 V N 1.235 121.143 119.914 -0.011 0.000 2.547 75 V HA 0.603 4.723 4.120 -0.000 0.000 0.299 75 V C -0.934 175.126 176.094 -0.057 0.000 1.040 75 V CA -0.524 61.763 62.300 -0.022 0.000 0.913 75 V CB 1.410 33.238 31.823 0.009 0.000 0.992 75 V HN 0.665 nan 8.190 nan 0.000 0.449 76 R N 3.874 124.313 120.500 -0.101 0.000 2.476 76 R HA 0.421 4.761 4.340 -0.000 0.000 0.305 76 R C -0.381 175.936 176.300 0.027 0.000 0.965 76 R CA -0.369 55.636 56.100 -0.157 0.000 0.867 76 R CB 1.929 31.903 30.300 -0.543 0.000 1.176 76 R HN 0.794 nan 8.270 nan 0.000 0.447 77 S N 2.168 117.929 115.700 0.103 0.000 2.566 77 S HA 0.100 4.570 4.470 -0.000 0.000 0.280 77 S C -0.012 174.823 174.600 0.392 0.000 1.343 77 S CA 0.277 58.590 58.200 0.188 0.000 1.036 77 S CB 0.498 63.775 63.200 0.128 0.000 0.866 77 S HN 0.597 nan 8.310 nan 0.000 0.526 78 R N 1.821 122.504 120.500 0.305 0.000 2.643 78 R HA 0.337 4.677 4.340 -0.000 0.000 0.269 78 R C -1.407 174.914 176.300 0.035 0.000 1.037 78 R CA -0.896 55.343 56.100 0.231 0.000 0.894 78 R CB 0.928 31.434 30.300 0.344 0.000 1.238 78 R HN 0.605 nan 8.270 nan 0.000 0.459 79 R N 2.573 123.024 120.500 -0.082 0.000 2.308 79 R HA 0.278 4.618 4.340 -0.000 0.000 0.305 79 R C -0.729 175.449 176.300 -0.203 0.000 1.053 79 R CA -0.125 55.892 56.100 -0.137 0.000 0.957 79 R CB 1.175 31.397 30.300 -0.129 0.000 1.022 79 R HN 0.440 nan 8.270 nan 0.000 0.461 80 V N 1.249 121.005 119.914 -0.264 0.000 2.361 80 V HA 0.360 4.480 4.120 -0.000 0.000 0.252 80 V C 0.761 176.706 176.094 -0.248 0.000 0.986 80 V CA -0.352 61.764 62.300 -0.305 0.000 1.033 80 V CB 0.636 32.228 31.823 -0.385 0.000 1.282 80 V HN 0.847 nan 8.190 nan 0.000 0.514 81 G N 1.228 109.914 108.800 -0.189 0.000 2.451 81 G HA2 0.150 4.110 3.960 -0.000 0.000 0.296 81 G HA3 0.150 4.110 3.960 -0.000 0.000 0.296 81 G C 1.102 175.928 174.900 -0.124 0.000 0.922 81 G CA 0.900 45.918 45.100 -0.138 0.000 1.074 81 G HN 2.374 nan 8.290 nan 0.000 0.509 82 G N -2.824 105.890 108.800 -0.143 0.000 2.870 82 G HA2 0.557 4.517 3.960 -0.000 0.000 0.216 82 G HA3 0.557 4.517 3.960 -0.000 0.000 0.216 82 G C 0.105 174.909 174.900 -0.159 0.000 0.973 82 G CA 1.103 46.131 45.100 -0.119 0.000 0.807 82 G HN 2.284 nan 8.290 nan 0.000 0.573 83 A N -0.321 122.344 122.820 -0.258 0.000 2.567 83 A HA 0.687 5.007 4.320 -0.000 0.000 0.291 83 A C -1.827 175.539 177.584 -0.364 0.000 1.048 83 A CA -0.667 51.173 52.037 -0.328 0.000 0.661 83 A CB 0.685 19.373 19.000 -0.520 0.000 1.288 83 A HN 0.267 nan 8.150 nan 0.000 0.424 84 N N 1.455 120.030 118.700 -0.208 0.000 2.558 84 N HA 0.350 5.090 4.740 -0.000 0.000 0.242 84 N C -1.647 173.908 175.510 0.076 0.000 0.979 84 N CA 0.221 53.224 53.050 -0.077 0.000 0.931 84 N CB 0.671 39.155 38.487 -0.006 0.000 1.122 84 N HN 0.601 nan 8.380 nan 0.000 0.508 85 Y N 0.858 121.130 120.300 -0.047 0.000 2.326 85 Y HA 0.153 4.703 4.550 -0.000 0.000 0.337 85 Y C 0.702 176.529 175.900 -0.121 0.000 1.023 85 Y CA -1.149 56.835 58.100 -0.194 0.000 1.143 85 Y CB 1.378 39.679 38.460 -0.265 0.000 1.183 85 Y HN 0.122 nan 8.280 nan 0.000 0.485 86 Q N 3.581 123.367 119.800 -0.024 0.000 2.300 86 Q HA 0.133 4.473 4.340 -0.000 0.000 0.262 86 Q C -0.547 175.465 176.000 0.021 0.000 1.109 86 Q CA -0.080 55.731 55.803 0.013 0.000 0.905 86 Q CB 0.736 29.470 28.738 -0.007 0.000 1.280 86 Q HN 0.412 nan 8.270 nan 0.000 0.426 87 V N 6.695 126.682 119.914 0.122 0.000 2.427 87 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 87 V C -1.952 174.189 176.094 0.079 0.000 1.034 87 V CA -1.693 60.706 62.300 0.165 0.000 0.893 87 V CB 1.667 33.692 31.823 0.336 0.000 0.982 87 V HN 0.610 nan 8.190 nan 0.000 0.452 88 P HA 0.509 nan 4.420 nan 0.000 0.284 88 P C -1.132 176.181 177.300 0.022 0.000 1.253 88 P CA -0.408 62.714 63.100 0.037 0.000 0.800 88 P CB 1.361 33.091 31.700 0.051 0.000 0.961 89 M N -0.690 118.897 119.600 -0.022 0.000 2.490 89 M HA 0.452 4.932 4.480 -0.000 0.000 0.286 89 M C -0.910 175.366 176.300 -0.041 0.000 1.185 89 M CA -1.058 54.224 55.300 -0.031 0.000 0.912 89 M CB 1.761 34.314 32.600 -0.079 0.000 1.744 89 M HN -0.021 nan 8.290 nan 0.000 0.494 90 E N 1.237 121.422 120.200 -0.024 0.000 2.437 90 E HA 0.284 4.634 4.350 -0.000 0.000 0.263 90 E C -0.812 175.762 176.600 -0.044 0.000 1.030 90 E CA 0.085 56.471 56.400 -0.023 0.000 0.934 90 E CB 0.738 30.430 29.700 -0.012 0.000 0.943 90 E HN 0.415 nan 8.360 nan 0.000 0.444 91 V N 3.421 123.311 119.914 -0.038 0.000 2.333 91 V HA 0.112 4.232 4.120 -0.000 0.000 0.274 91 V C 0.112 176.176 176.094 -0.051 0.000 1.028 91 V CA -0.709 61.559 62.300 -0.054 0.000 0.851 91 V CB 0.828 32.622 31.823 -0.049 0.000 1.000 91 V HN 0.824 nan 8.190 nan 0.000 0.456 92 S N 7.341 123.009 115.700 -0.054 0.000 2.554 92 S HA 0.047 4.517 4.470 -0.000 0.000 0.290 92 S C -0.689 173.881 174.600 -0.050 0.000 1.309 92 S CA -0.234 57.940 58.200 -0.044 0.000 1.047 92 S CB 0.433 63.608 63.200 -0.042 0.000 0.828 92 S HN 0.679 nan 8.310 nan 0.000 0.509 93 P HA -0.239 nan 4.420 nan 0.000 0.217 93 P C 1.459 178.727 177.300 -0.054 0.000 1.151 93 P CA 1.558 64.632 63.100 -0.043 0.000 0.849 93 P CB 0.028 31.710 31.700 -0.030 0.000 0.787 94 R N 0.892 121.362 120.500 -0.050 0.000 2.064 94 R HA -0.064 4.276 4.340 -0.000 0.000 0.228 94 R C 2.653 178.905 176.300 -0.080 0.000 1.144 94 R CA 1.748 57.815 56.100 -0.055 0.000 0.932 94 R CB -1.410 28.864 30.300 -0.043 0.000 0.833 94 R HN -0.063 nan 8.270 nan 0.000 0.429 95 R N 0.045 120.494 120.500 -0.085 0.000 2.152 95 R HA -0.167 4.173 4.340 -0.000 0.000 0.232 95 R C 2.271 178.475 176.300 -0.161 0.000 1.117 95 R CA 1.805 57.836 56.100 -0.116 0.000 0.981 95 R CB -0.173 30.065 30.300 -0.103 0.000 0.870 95 R HN 0.495 nan 8.270 nan 0.000 0.451 96 Q N 0.299 120.019 119.800 -0.133 0.000 2.061 96 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 96 Q C 2.105 177.991 176.000 -0.189 0.000 0.984 96 Q CA 2.108 57.821 55.803 -0.149 0.000 0.846 96 Q CB -0.009 28.673 28.738 -0.094 0.000 0.902 96 Q HN 0.426 nan 8.270 nan 0.000 0.421 97 Q N -0.786 118.926 119.800 -0.147 0.000 2.123 97 Q HA -0.119 4.221 4.340 -0.000 0.000 0.199 97 Q C 1.983 177.880 176.000 -0.172 0.000 0.966 97 Q CA 1.516 57.233 55.803 -0.143 0.000 0.845 97 Q CB 0.089 28.770 28.738 -0.095 0.000 0.907 97 Q HN 0.339 nan 8.270 nan 0.000 0.439 98 S N 1.014 116.609 115.700 -0.176 0.000 2.368 98 S HA -0.136 4.334 4.470 -0.000 0.000 0.225 98 S C 1.919 176.333 174.600 -0.309 0.000 1.030 98 S CA 1.065 59.155 58.200 -0.183 0.000 0.999 98 S CB -0.260 62.848 63.200 -0.152 0.000 0.844 98 S HN 0.348 nan 8.310 nan 0.000 0.459 99 L N 1.169 122.109 121.223 -0.471 0.000 2.017 99 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 99 L C 2.863 179.105 176.870 -1.046 0.000 1.073 99 L CA 1.195 55.461 54.840 -0.956 0.000 0.745 99 L CB -0.795 40.588 42.059 -1.128 0.000 0.894 99 L HN 0.333 nan 8.230 nan 0.000 0.432 100 A N 0.378 122.851 122.820 -0.578 0.000 1.851 100 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 100 A C 2.229 179.751 177.584 -0.103 0.000 1.195 100 A CA 1.730 53.614 52.037 -0.255 0.000 0.622 100 A CB -0.893 18.004 19.000 -0.172 0.000 0.831 100 A HN 0.362 nan 8.150 nan 0.000 0.444 101 L N -1.253 119.918 121.223 -0.087 0.000 2.046 101 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 101 L C 2.821 179.748 176.870 0.095 0.000 1.077 101 L CA 1.812 56.711 54.840 0.098 0.000 0.747 101 L CB -0.603 41.525 42.059 0.115 0.000 0.896 101 L HN 0.508 nan 8.230 nan 0.000 0.432 102 R N -0.129 120.335 120.500 -0.060 0.000 2.082 102 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 102 R C 2.318 178.702 176.300 0.141 0.000 1.136 102 R CA 2.014 58.100 56.100 -0.022 0.000 0.935 102 R CB -0.338 29.892 30.300 -0.118 0.000 0.842 102 R HN 0.256 nan 8.270 nan 0.000 0.430 103 W N 1.177 122.500 121.300 0.037 0.000 2.304 103 W HA -0.219 4.441 4.660 -0.000 0.000 0.315 103 W C 2.126 178.685 176.519 0.067 0.000 1.233 103 W CA 0.867 58.234 57.345 0.037 0.000 1.261 103 W CB -1.190 28.282 29.460 0.019 0.000 1.150 103 W HN 0.214 nan 8.180 nan 0.000 0.494 104 L N -0.433 120.989 121.223 0.333 0.000 1.956 104 L HA -0.297 4.043 4.340 -0.000 0.000 0.216 104 L C 2.386 179.432 176.870 0.292 0.000 1.073 104 L CA 1.730 56.755 54.840 0.308 0.000 0.762 104 L CB -1.652 40.632 42.059 0.375 0.000 0.889 104 L HN -0.231 nan 8.230 nan 0.000 0.433 105 V N -0.578 119.499 119.914 0.270 0.000 2.380 105 V HA -0.350 3.770 4.120 -0.000 0.000 0.251 105 V C 2.504 178.656 176.094 0.097 0.000 1.063 105 V CA 1.841 64.205 62.300 0.106 0.000 1.055 105 V CB -0.692 31.088 31.823 -0.071 0.000 0.657 105 V HN 0.501 nan 8.190 nan 0.000 0.455 106 Q N -0.449 119.427 119.800 0.127 0.000 2.020 106 Q HA -0.192 4.148 4.340 -0.000 0.000 0.202 106 Q C 2.492 178.547 176.000 0.092 0.000 0.982 106 Q CA 1.894 57.763 55.803 0.109 0.000 0.838 106 Q CB -0.402 28.431 28.738 0.157 0.000 0.899 106 Q HN 0.685 nan 8.270 nan 0.000 0.423 107 A N 1.165 124.052 122.820 0.111 0.000 1.858 107 A HA -0.154 4.166 4.320 -0.000 0.000 0.216 107 A C 2.330 179.964 177.584 0.084 0.000 1.190 107 A CA 1.704 53.788 52.037 0.079 0.000 0.617 107 A CB -1.048 18.001 19.000 0.081 0.000 0.827 107 A HN 0.422 nan 8.150 nan 0.000 0.443 108 A N 0.514 123.404 122.820 0.116 0.000 1.869 108 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 108 A C 1.814 179.448 177.584 0.083 0.000 1.203 108 A CA 1.984 54.092 52.037 0.118 0.000 0.638 108 A CB -0.939 18.158 19.000 0.162 0.000 0.831 108 A HN 0.569 nan 8.150 nan 0.000 0.450 109 N N -0.387 118.353 118.700 0.068 0.000 2.635 109 N HA -0.097 4.643 4.740 -0.000 0.000 0.191 109 N C 1.221 176.754 175.510 0.039 0.000 1.155 109 N CA 0.736 53.812 53.050 0.044 0.000 0.927 109 N CB -0.038 38.466 38.487 0.029 0.000 0.976 109 N HN 0.493 nan 8.380 nan 0.000 0.448 110 Q N 0.008 119.834 119.800 0.044 0.000 2.352 110 Q HA 0.166 4.506 4.340 -0.000 0.000 0.212 110 Q C 0.606 176.627 176.000 0.035 0.000 0.888 110 Q CA 0.008 55.831 55.803 0.033 0.000 0.934 110 Q CB 0.584 29.338 28.738 0.026 0.000 1.093 110 Q HN 0.319 nan 8.270 nan 0.000 0.523 111 R N 1.105 121.634 120.500 0.048 0.000 2.919 111 R HA -0.022 4.318 4.340 -0.000 0.000 0.284 111 R C -1.273 175.054 176.300 0.046 0.000 1.104 111 R CA -0.472 55.660 56.100 0.054 0.000 1.207 111 R CB 0.020 30.368 30.300 0.080 0.000 1.162 111 R HN 0.008 nan 8.270 nan 0.000 0.561 112 P HA 0.012 nan 4.420 nan 0.000 0.244 112 P C -0.859 176.469 177.300 0.047 0.000 1.191 112 P CA 0.373 63.497 63.100 0.041 0.000 0.829 112 P CB 0.312 32.032 31.700 0.034 0.000 1.008 113 E N 1.687 121.927 120.200 0.067 0.000 2.480 113 E HA -0.032 4.318 4.350 -0.000 0.000 0.258 113 E C 0.723 177.344 176.600 0.035 0.000 0.984 113 E CA 0.110 56.547 56.400 0.062 0.000 0.930 113 E CB 0.869 30.622 29.700 0.089 0.000 0.936 113 E HN 0.202 nan 8.360 nan 0.000 0.466 114 R N 2.356 122.872 120.500 0.026 0.000 2.083 114 R HA -0.123 4.217 4.340 -0.000 0.000 0.237 114 R C 0.697 177.003 176.300 0.010 0.000 1.137 114 R CA 1.163 57.273 56.100 0.017 0.000 0.951 114 R CB -0.257 30.052 30.300 0.015 0.000 0.851 114 R HN 0.402 nan 8.270 nan 0.000 0.434 115 R N 0.992 121.494 120.500 0.003 0.000 2.370 115 R HA 0.108 4.448 4.340 -0.000 0.000 0.309 115 R C 1.102 177.396 176.300 -0.010 0.000 1.059 115 R CA -0.033 56.063 56.100 -0.007 0.000 0.981 115 R CB 0.854 31.143 30.300 -0.019 0.000 0.972 115 R HN 0.225 nan 8.270 nan 0.000 0.437 116 A N 4.026 126.845 122.820 -0.001 0.000 1.859 116 A HA -0.297 4.023 4.320 -0.000 0.000 0.217 116 A C 2.268 179.855 177.584 0.004 0.000 1.198 116 A CA 2.150 54.190 52.037 0.005 0.000 0.629 116 A CB -0.829 18.175 19.000 0.006 0.000 0.830 116 A HN 0.860 nan 8.150 nan 0.000 0.446 117 A N -0.811 122.007 122.820 -0.003 0.000 1.958 117 A HA -0.099 4.221 4.320 -0.000 0.000 0.221 117 A C 2.253 179.808 177.584 -0.050 0.000 1.178 117 A CA 2.241 54.273 52.037 -0.008 0.000 0.642 117 A CB -1.149 17.842 19.000 -0.014 0.000 0.816 117 A HN 0.519 nan 8.150 nan 0.000 0.453 118 V N -0.076 119.779 119.914 -0.099 0.000 2.223 118 V HA -0.326 3.794 4.120 -0.000 0.000 0.244 118 V C 2.539 178.507 176.094 -0.212 0.000 1.045 118 V CA 2.311 64.461 62.300 -0.250 0.000 1.000 118 V CB -0.964 30.704 31.823 -0.259 0.000 0.635 118 V HN 0.575 nan 8.190 nan 0.000 0.445 119 R N -0.435 120.029 120.500 -0.061 0.000 2.140 119 R HA -0.245 4.095 4.340 -0.000 0.000 0.250 119 R C 2.104 178.463 176.300 0.097 0.000 1.150 119 R CA 2.087 58.215 56.100 0.046 0.000 0.966 119 R CB -0.717 29.618 30.300 0.059 0.000 0.869 119 R HN 0.415 nan 8.270 nan 0.000 0.445 120 I N 0.561 121.193 120.570 0.103 0.000 2.163 120 I HA -0.219 3.951 4.170 -0.000 0.000 0.240 120 I C 2.611 178.830 176.117 0.170 0.000 1.081 120 I CA 1.592 63.016 61.300 0.208 0.000 1.353 120 I CB -0.695 37.480 38.000 0.292 0.000 1.054 120 I HN 0.147 nan 8.210 nan 0.000 0.407 121 A N -0.257 122.605 122.820 0.069 0.000 1.873 121 A HA -0.295 4.025 4.320 -0.000 0.000 0.218 121 A C 2.282 179.952 177.584 0.142 0.000 1.193 121 A CA 2.205 54.269 52.037 0.044 0.000 0.629 121 A CB -1.357 17.606 19.000 -0.062 0.000 0.826 121 A HN 0.572 nan 8.150 nan 0.000 0.447 122 H N -1.868 117.236 119.070 0.056 0.000 2.321 122 H HA -0.123 4.433 4.556 -0.000 0.000 0.300 122 H C 2.322 177.682 175.328 0.054 0.000 1.087 122 H CA 1.234 57.310 56.048 0.046 0.000 1.319 122 H CB 0.087 29.873 29.762 0.040 0.000 1.379 122 H HN 0.572 nan 8.280 nan 0.000 0.501 123 E N 1.287 121.612 120.200 0.208 0.000 2.085 123 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 123 E C 2.186 178.859 176.600 0.120 0.000 0.994 123 E CA 0.860 57.349 56.400 0.149 0.000 0.801 123 E CB -0.312 29.485 29.700 0.163 0.000 0.743 123 E HN 0.393 nan 8.360 nan 0.000 0.453 124 L N -0.435 120.867 121.223 0.132 0.000 2.012 124 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 124 L C 2.673 179.580 176.870 0.061 0.000 1.073 124 L CA 1.598 56.489 54.840 0.085 0.000 0.748 124 L CB -0.470 41.656 42.059 0.112 0.000 0.891 124 L HN 0.293 nan 8.230 nan 0.000 0.431 125 M N -0.555 119.095 119.600 0.083 0.000 2.067 125 M HA -0.251 4.229 4.480 -0.000 0.000 0.260 125 M C 1.833 178.154 176.300 0.035 0.000 1.069 125 M CA 1.877 57.212 55.300 0.059 0.000 1.117 125 M CB -0.681 31.967 32.600 0.080 0.000 1.334 125 M HN 0.136 nan 8.290 nan 0.000 0.407 126 D N 0.513 120.937 120.400 0.040 0.000 2.190 126 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 126 D C 1.876 178.186 176.300 0.017 0.000 0.992 126 D CA 1.629 55.641 54.000 0.020 0.000 0.854 126 D CB -0.031 40.785 40.800 0.026 0.000 0.936 126 D HN 0.380 nan 8.370 nan 0.000 0.462 127 A N 0.318 123.151 122.820 0.023 0.000 1.897 127 A HA 0.112 4.432 4.320 -0.000 0.000 0.215 127 A C 2.253 179.833 177.584 -0.006 0.000 1.181 127 A CA 1.654 53.696 52.037 0.009 0.000 0.620 127 A CB -0.752 18.250 19.000 0.002 0.000 0.821 127 A HN 0.222 nan 8.150 nan 0.000 0.443 128 A N 0.006 122.824 122.820 -0.004 0.000 1.883 128 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 128 A C 1.948 179.529 177.584 -0.005 0.000 1.186 128 A CA 1.805 53.837 52.037 -0.008 0.000 0.624 128 A CB -0.624 18.378 19.000 0.003 0.000 0.822 128 A HN 0.617 nan 8.150 nan 0.000 0.444 129 E N -2.106 118.094 120.200 -0.001 0.000 2.077 129 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 129 E C 1.288 177.885 176.600 -0.005 0.000 0.989 129 E CA 0.877 57.275 56.400 -0.003 0.000 0.800 129 E CB -0.161 29.536 29.700 -0.005 0.000 0.746 129 E HN 0.808 nan 8.360 nan 0.000 0.452 130 G N 0.953 109.750 108.800 -0.004 0.000 2.173 130 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.142 130 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.142 130 G C 0.058 174.955 174.900 -0.006 0.000 1.019 130 G CA 0.182 45.279 45.100 -0.005 0.000 0.699 130 G HN 0.266 nan 8.290 nan 0.000 0.495 131 K N -0.341 120.056 120.400 -0.005 0.000 2.296 131 K HA 0.872 5.192 4.320 -0.000 0.000 0.243 131 K C 0.621 177.220 176.600 -0.002 0.000 1.082 131 K CA -0.633 55.650 56.287 -0.008 0.000 0.929 131 K CB 1.481 33.974 32.500 -0.011 0.000 1.353 131 K HN 1.700 nan 8.250 nan 0.000 0.536 132 G N -1.334 107.463 108.800 -0.005 0.000 2.721 132 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 132 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 132 G C 0.626 175.523 174.900 -0.004 0.000 1.236 132 G CA -0.318 44.784 45.100 0.004 0.000 0.786 132 G HN 0.876 nan 8.290 nan 0.000 0.616 133 G N 0.766 109.565 108.800 -0.002 0.000 2.556 133 G HA2 0.101 4.061 3.960 -0.000 0.000 0.220 133 G HA3 0.101 4.061 3.960 -0.000 0.000 0.220 133 G C 2.195 177.070 174.900 -0.041 0.000 1.156 133 G CA 3.280 48.365 45.100 -0.024 0.000 0.766 133 G HN 2.198 nan 8.290 nan 0.000 0.583 134 A N 0.042 122.871 122.820 0.014 0.000 1.842 134 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 134 A C 2.571 180.156 177.584 0.002 0.000 1.206 134 A CA 2.263 54.332 52.037 0.054 0.000 0.630 134 A CB -1.192 17.885 19.000 0.129 0.000 0.839 134 A HN 0.471 nan 8.150 nan 0.000 0.447 135 V N 0.552 120.478 119.914 0.020 0.000 2.660 135 V HA -0.288 3.832 4.120 -0.000 0.000 0.257 135 V C 2.543 178.602 176.094 -0.058 0.000 1.088 135 V CA 2.534 64.836 62.300 0.004 0.000 1.106 135 V CB -0.652 31.175 31.823 0.006 0.000 0.686 135 V HN 0.678 nan 8.190 nan 0.000 0.481 136 K N 0.070 120.416 120.400 -0.091 0.000 1.991 136 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 136 K C 2.230 178.700 176.600 -0.217 0.000 1.045 136 K CA 1.578 57.792 56.287 -0.121 0.000 0.937 136 K CB -0.171 32.266 32.500 -0.105 0.000 0.720 136 K HN 0.416 nan 8.250 nan 0.000 0.438 137 K N 1.106 121.297 120.400 -0.348 0.000 2.052 137 K HA -0.245 4.075 4.320 -0.000 0.000 0.215 137 K C 2.245 178.453 176.600 -0.654 0.000 1.053 137 K CA 1.798 57.718 56.287 -0.613 0.000 0.934 137 K CB -0.269 31.574 32.500 -1.095 0.000 0.717 137 K HN 0.105 nan 8.250 nan 0.000 0.450 138 K N 1.856 121.912 120.400 -0.573 0.000 2.044 138 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 138 K C 1.746 178.288 176.600 -0.097 0.000 1.049 138 K CA 1.942 58.111 56.287 -0.196 0.000 0.927 138 K CB -0.102 32.461 32.500 0.105 0.000 0.713 138 K HN 0.304 nan 8.250 nan 0.000 0.443 139 E N 0.217 120.355 120.200 -0.102 0.000 2.106 139 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 139 E C 1.798 178.353 176.600 -0.075 0.000 0.984 139 E CA 1.549 57.910 56.400 -0.065 0.000 0.806 139 E CB -0.097 29.568 29.700 -0.058 0.000 0.750 139 E HN 0.411 nan 8.360 nan 0.000 0.458 140 D N 0.201 120.528 120.400 -0.121 0.000 2.097 140 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 140 D C 1.973 178.224 176.300 -0.082 0.000 0.984 140 D CA 0.774 54.711 54.000 -0.104 0.000 0.826 140 D CB -0.092 40.625 40.800 -0.139 0.000 0.973 140 D HN -0.062 nan 8.370 nan 0.000 0.460 141 V N 1.107 120.958 119.914 -0.105 0.000 2.214 141 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 141 V C 2.148 178.243 176.094 0.001 0.000 1.051 141 V CA 1.936 64.216 62.300 -0.033 0.000 1.003 141 V CB -0.552 31.289 31.823 0.030 0.000 0.635 141 V HN 0.256 nan 8.190 nan 0.000 0.447 142 E N -0.477 119.730 120.200 0.012 0.000 2.219 142 E HA -0.295 4.055 4.350 -0.000 0.000 0.198 142 E C 2.356 178.957 176.600 0.001 0.000 0.998 142 E CA 1.271 57.680 56.400 0.016 0.000 0.818 142 E CB -0.247 29.465 29.700 0.020 0.000 0.741 142 E HN 0.455 nan 8.360 nan 0.000 0.477 143 R N 0.747 121.240 120.500 -0.013 0.000 2.080 143 R HA -0.156 4.184 4.340 -0.000 0.000 0.236 143 R C 2.334 178.630 176.300 -0.006 0.000 1.137 143 R CA 1.655 57.746 56.100 -0.014 0.000 0.943 143 R CB -0.094 30.191 30.300 -0.025 0.000 0.846 143 R HN 0.144 nan 8.270 nan 0.000 0.431 144 M N 0.859 120.456 119.600 -0.005 0.000 2.086 144 M HA -0.037 4.443 4.480 -0.000 0.000 0.261 144 M C 1.154 177.463 176.300 0.015 0.000 1.067 144 M CA 1.112 56.415 55.300 0.005 0.000 1.116 144 M CB -0.372 32.230 32.600 0.004 0.000 1.348 144 M HN 0.156 nan 8.290 nan 0.000 0.407 145 A N 2.214 125.042 122.820 0.014 0.000 2.567 145 A HA -0.056 4.264 4.320 -0.000 0.000 0.240 145 A C 0.641 178.235 177.584 0.016 0.000 1.053 145 A CA 0.087 52.136 52.037 0.019 0.000 0.755 145 A CB -0.200 18.811 19.000 0.017 0.000 0.978 145 A HN 0.583 nan 8.150 nan 0.000 0.507 146 E N 0.806 121.019 120.200 0.021 0.000 2.937 146 E HA -0.135 4.215 4.350 -0.000 0.000 0.152 146 E C 0.081 176.684 176.600 0.005 0.000 1.769 146 E CA 1.136 57.541 56.400 0.009 0.000 0.688 146 E CB -1.394 28.307 29.700 0.002 0.000 1.091 146 E HN 2.181 nan 8.360 nan 0.000 0.362 147 A N 3.866 126.692 122.820 0.011 0.000 2.402 147 A HA 0.061 4.381 4.320 -0.000 0.000 0.220 147 A C 0.307 177.913 177.584 0.036 0.000 2.882 147 A CA 0.272 52.315 52.037 0.010 0.000 1.576 147 A CB -0.262 18.743 19.000 0.009 0.000 0.195 147 A HN 0.438 nan 8.150 nan 0.000 0.557 148 N N -0.663 118.071 118.700 0.057 0.000 2.127 148 N HA 0.058 4.798 4.740 -0.000 0.000 0.229 148 N C 0.832 176.402 175.510 0.100 0.000 1.374 148 N CA -0.103 53.046 53.050 0.165 0.000 0.763 148 N CB 0.368 38.966 38.487 0.184 0.000 1.269 148 N HN 0.464 nan 8.380 nan 0.000 0.516 149 R N 1.417 121.915 120.500 -0.003 0.000 2.377 149 R HA 0.053 4.393 4.340 -0.000 0.000 0.207 149 R C 1.533 177.747 176.300 -0.142 0.000 1.075 149 R CA 0.899 56.975 56.100 -0.039 0.000 1.035 149 R CB 0.076 30.352 30.300 -0.041 0.000 0.857 149 R HN 0.145 nan 8.270 nan 0.000 0.475 150 A N -0.224 122.409 122.820 -0.312 0.000 2.016 150 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 150 A C 0.809 177.980 177.584 -0.687 0.000 1.162 150 A CA 0.646 52.324 52.037 -0.598 0.000 0.662 150 A CB -0.114 18.359 19.000 -0.879 0.000 0.812 150 A HN 0.481 nan 8.150 nan 0.000 0.450 151 Y N -1.006 119.215 120.300 -0.130 0.000 2.524 151 Y HA 0.455 5.005 4.550 -0.000 0.000 0.266 151 Y C 2.091 177.909 175.900 -0.137 0.000 1.180 151 Y CA -0.113 57.797 58.100 -0.315 0.000 1.244 151 Y CB -0.337 37.849 38.460 -0.457 0.000 1.125 151 Y HN 0.260 nan 8.280 nan 0.000 0.524 152 A N 0.377 123.262 122.820 0.110 0.000 2.178 152 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 152 A C 1.808 179.512 177.584 0.199 0.000 1.157 152 A CA 1.678 53.791 52.037 0.127 0.000 0.689 152 A CB -0.852 18.191 19.000 0.070 0.000 0.787 152 A HN 0.663 nan 8.150 nan 0.000 0.465 153 H N -2.654 116.420 119.070 0.007 0.000 2.548 153 H HA 0.007 4.563 4.556 -0.000 0.000 0.268 153 H C 0.163 175.703 175.328 0.353 0.000 0.975 153 H CA 0.129 56.256 56.048 0.132 0.000 1.195 153 H CB -0.905 28.922 29.762 0.107 0.000 1.397 153 H HN 0.685 nan 8.280 nan 0.000 0.572 154 Y N 2.279 122.521 120.300 -0.095 0.000 2.903 154 Y HA 0.187 4.737 4.550 -0.000 0.000 0.387 154 Y C 1.063 177.041 175.900 0.130 0.000 1.189 154 Y CA -1.158 56.922 58.100 -0.034 0.000 1.856 154 Y CB 0.238 38.703 38.460 0.010 0.000 1.917 154 Y HN -0.046 nan 8.280 nan 0.000 0.448 155 R N 0.640 121.305 120.500 0.275 0.000 2.288 155 R HA -0.343 3.997 4.340 -0.000 0.000 0.239 155 R C 0.690 177.206 176.300 0.359 0.000 1.109 155 R CA 2.379 58.627 56.100 0.246 0.000 0.896 155 R CB -0.676 29.731 30.300 0.179 0.000 0.967 155 R HN 0.753 nan 8.270 nan 0.000 0.420 156 W N 0.000 121.344 121.300 0.073 0.000 2.388 156 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 156 W CA 0.000 57.377 57.345 0.053 0.000 1.226 156 W CB 0.000 29.497 29.460 0.062 0.000 1.126 156 W HN 0.000 nan 8.180 nan 0.000 0.535