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 3aoi_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAV TWAMKELLTG RLVFGENLVP EDRLQKEMER LYP 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 -0.016 0.000 1.274 2 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 2 A CB 0.000 18.978 19.000 -0.036 0.000 0.831 3 E N 1.194 121.384 120.200 -0.017 0.000 2.349 3 E HA 0.493 4.853 4.350 0.017 0.000 0.262 3 E C -2.389 174.207 176.600 -0.007 0.000 1.088 3 E CA -1.469 54.929 56.400 -0.004 0.000 0.899 3 E CB 0.034 29.740 29.700 0.010 0.000 1.044 3 E HN 0.251 nan 8.360 nan 0.000 0.420 4 P HA 0.101 nan 4.420 nan 0.000 0.271 4 P C 0.223 177.524 177.300 0.002 0.000 1.233 4 P CA 0.273 63.372 63.100 -0.003 0.000 0.764 4 P CB 0.326 32.024 31.700 -0.002 0.000 0.825 5 G N 3.713 112.510 108.800 -0.004 0.000 2.449 5 G HA2 -0.330 3.640 3.960 0.017 0.000 0.304 5 G HA3 -0.330 3.640 3.960 0.017 0.000 0.304 5 G C 0.970 175.881 174.900 0.018 0.000 0.962 5 G CA 0.220 45.321 45.100 0.002 0.000 0.943 5 G HN 0.547 nan 8.290 nan 0.000 0.514 6 I N 0.001 120.575 120.570 0.006 0.000 2.335 6 I HA -0.103 4.077 4.170 0.017 0.000 0.251 6 I C 2.148 178.282 176.117 0.029 0.000 1.129 6 I CA 1.858 63.181 61.300 0.039 0.000 1.402 6 I CB -0.171 37.804 38.000 -0.041 0.000 1.069 6 I HN 0.365 nan 8.210 nan 0.000 0.424 7 D N 0.215 120.582 120.400 -0.055 0.000 2.092 7 D HA -0.220 4.430 4.640 0.017 0.000 0.193 7 D C 2.107 178.434 176.300 0.046 0.000 0.994 7 D CA 1.375 55.341 54.000 -0.056 0.000 0.828 7 D CB 0.079 40.845 40.800 -0.057 0.000 0.963 7 D HN 0.219 nan 8.370 nan 0.000 0.450 8 K N 0.747 121.171 120.400 0.041 0.000 2.032 8 K HA -0.086 4.244 4.320 0.017 0.000 0.209 8 K C 2.251 178.899 176.600 0.080 0.000 1.048 8 K CA 0.476 56.794 56.287 0.052 0.000 0.927 8 K CB -0.672 31.848 32.500 0.033 0.000 0.712 8 K HN 0.145 nan 8.250 nan 0.000 0.441 9 L N -0.648 120.634 121.223 0.098 0.000 1.956 9 L HA -0.235 4.115 4.340 0.017 0.000 0.216 9 L C 2.234 179.173 176.870 0.115 0.000 1.073 9 L CA 1.701 56.595 54.840 0.090 0.000 0.762 9 L CB -0.602 41.529 42.059 0.118 0.000 0.889 9 L HN 0.139 nan 8.230 nan 0.000 0.433 10 F N 0.130 120.046 119.950 -0.055 0.000 2.147 10 F HA -0.239 4.302 4.527 0.023 0.000 0.301 10 F C 2.396 178.176 175.800 -0.034 0.000 1.084 10 F CA 1.139 59.106 58.000 -0.055 0.000 1.268 10 F CB -0.613 38.355 39.000 -0.052 0.000 1.009 10 F HN 0.147 nan 8.300 nan 0.000 0.486 11 G N -1.041 107.860 108.800 0.168 0.000 2.679 11 G HA2 -0.127 3.843 3.960 0.017 0.000 0.212 11 G HA3 -0.127 3.843 3.960 0.017 0.000 0.212 11 G C 1.425 176.369 174.900 0.074 0.000 1.137 11 G CA 0.236 45.396 45.100 0.100 0.000 0.787 11 G HN 0.300 nan 8.290 nan 0.000 0.534 12 M N 0.372 120.006 119.600 0.056 0.000 2.510 12 M HA 0.172 4.661 4.480 0.017 0.000 0.256 12 M C 0.455 176.805 176.300 0.083 0.000 1.132 12 M CA 0.248 55.593 55.300 0.075 0.000 1.105 12 M CB 0.692 33.318 32.600 0.043 0.000 1.375 12 M HN 0.086 nan 8.290 nan 0.000 0.477 13 V N -2.369 117.533 119.914 -0.020 0.000 2.881 13 V HA 0.327 4.457 4.120 0.017 0.000 0.316 13 V C 0.075 176.175 176.094 0.010 0.000 1.070 13 V CA -0.824 61.458 62.300 -0.031 0.000 0.976 13 V CB 1.292 32.992 31.823 -0.206 0.000 1.038 13 V HN 0.341 nan 8.190 nan 0.000 0.446 14 D N 0.901 121.329 120.400 0.047 0.000 2.317 14 D HA 0.137 4.787 4.640 0.017 0.000 0.211 14 D C 0.824 177.128 176.300 0.007 0.000 0.966 14 D CA 0.885 54.909 54.000 0.040 0.000 0.876 14 D CB 0.287 41.124 40.800 0.061 0.000 0.927 14 D HN 0.667 nan 8.370 nan 0.000 0.519 15 S N -1.329 114.349 115.700 -0.036 0.000 2.541 15 S HA 0.262 4.742 4.470 0.017 0.000 0.271 15 S C 0.172 174.650 174.600 -0.204 0.000 1.133 15 S CA -1.002 57.162 58.200 -0.060 0.000 0.876 15 S CB 1.687 64.900 63.200 0.022 0.000 1.105 15 S HN 0.043 nan 8.310 nan 0.000 0.470 16 K N 2.034 122.247 120.400 -0.312 0.000 1.971 16 K HA -0.169 4.161 4.320 0.017 0.000 0.221 16 K C 1.143 177.442 176.600 -0.502 0.000 1.050 16 K CA 2.377 58.283 56.287 -0.635 0.000 0.967 16 K CB -0.638 31.469 32.500 -0.655 0.000 0.733 16 K HN 0.786 nan 8.250 nan 0.000 0.445 17 Y N 0.704 120.904 120.300 -0.167 0.000 2.271 17 Y HA -0.288 4.271 4.550 0.015 0.000 0.284 17 Y C 2.471 178.296 175.900 -0.126 0.000 1.189 17 Y CA 1.740 59.770 58.100 -0.116 0.000 1.229 17 Y CB -0.613 37.810 38.460 -0.062 0.000 0.973 17 Y HN 0.271 nan 8.280 nan 0.000 0.537 18 R N 1.010 121.502 120.500 -0.014 0.000 2.097 18 R HA -0.204 4.146 4.340 0.017 0.000 0.236 18 R C 2.147 178.363 176.300 -0.140 0.000 1.135 18 R CA 1.768 57.836 56.100 -0.052 0.000 0.934 18 R CB -1.239 29.024 30.300 -0.062 0.000 0.846 18 R HN 0.374 nan 8.270 nan 0.000 0.431 19 L N 0.765 121.834 121.223 -0.256 0.000 2.010 19 L HA -0.276 4.074 4.340 0.017 0.000 0.219 19 L C 1.987 178.748 176.870 -0.182 0.000 1.077 19 L CA 3.085 57.748 54.840 -0.296 0.000 0.773 19 L CB -1.522 40.284 42.059 -0.421 0.000 0.892 19 L HN 0.605 nan 8.230 nan 0.000 0.436 20 T N -2.414 112.060 114.554 -0.134 0.000 2.635 20 T HA -0.245 4.115 4.350 0.017 0.000 0.267 20 T C 1.902 176.585 174.700 -0.029 0.000 1.040 20 T CA 1.972 64.042 62.100 -0.050 0.000 1.156 20 T CB -1.456 67.417 68.868 0.008 0.000 0.863 20 T HN 0.246 nan 8.240 nan 0.000 0.430 21 V N 1.988 121.892 119.914 -0.018 0.000 2.252 21 V HA -0.220 3.910 4.120 0.017 0.000 0.249 21 V C 2.953 179.037 176.094 -0.016 0.000 1.056 21 V CA 2.038 64.335 62.300 -0.005 0.000 1.022 21 V CB -1.066 30.762 31.823 0.008 0.000 0.641 21 V HN 0.454 nan 8.190 nan 0.000 0.445 22 V N -0.434 119.450 119.914 -0.051 0.000 2.255 22 V HA -0.260 3.870 4.120 0.017 0.000 0.247 22 V C 2.389 178.459 176.094 -0.040 0.000 1.051 22 V CA 2.050 64.317 62.300 -0.055 0.000 1.018 22 V CB -0.976 30.741 31.823 -0.177 0.000 0.641 22 V HN 0.380 nan 8.190 nan 0.000 0.445 23 V N 0.506 120.385 119.914 -0.058 0.000 2.231 23 V HA -0.360 3.770 4.120 0.017 0.000 0.250 23 V C 2.750 178.848 176.094 0.005 0.000 1.058 23 V CA 2.558 64.844 62.300 -0.022 0.000 1.022 23 V CB -1.400 30.411 31.823 -0.020 0.000 0.640 23 V HN 0.600 nan 8.190 nan 0.000 0.445 24 A N -0.201 122.622 122.820 0.005 0.000 1.827 24 A HA -0.280 4.050 4.320 0.017 0.000 0.215 24 A C 2.201 179.792 177.584 0.011 0.000 1.212 24 A CA 2.304 54.349 52.037 0.013 0.000 0.624 24 A CB -0.771 18.237 19.000 0.013 0.000 0.853 24 A HN 0.529 nan 8.150 nan 0.000 0.450 25 K N -1.031 119.375 120.400 0.011 0.000 2.163 25 K HA -0.293 4.037 4.320 0.017 0.000 0.210 25 K C 2.245 178.852 176.600 0.012 0.000 1.048 25 K CA 2.005 58.301 56.287 0.014 0.000 0.928 25 K CB -0.231 32.284 32.500 0.024 0.000 0.716 25 K HN 0.367 nan 8.250 nan 0.000 0.459 26 R N 1.102 121.610 120.500 0.013 0.000 2.096 26 R HA -0.061 4.289 4.340 0.017 0.000 0.235 26 R C 1.944 178.234 176.300 -0.016 0.000 1.127 26 R CA 1.727 57.832 56.100 0.009 0.000 0.968 26 R CB -0.664 29.648 30.300 0.021 0.000 0.861 26 R HN 0.225 nan 8.270 nan 0.000 0.440 27 A N 0.217 123.036 122.820 -0.002 0.000 1.969 27 A HA -0.179 4.150 4.320 0.017 0.000 0.218 27 A C 2.034 179.585 177.584 -0.056 0.000 1.169 27 A CA 1.465 53.498 52.037 -0.008 0.000 0.635 27 A CB -0.412 18.609 19.000 0.035 0.000 0.810 27 A HN 0.547 nan 8.150 nan 0.000 0.445 28 Q N -0.375 119.399 119.800 -0.044 0.000 2.020 28 Q HA -0.236 4.114 4.340 0.017 0.000 0.202 28 Q C 2.261 178.184 176.000 -0.128 0.000 0.982 28 Q CA 1.831 57.594 55.803 -0.066 0.000 0.838 28 Q CB -0.296 28.420 28.738 -0.037 0.000 0.899 28 Q HN 0.787 nan 8.270 nan 0.000 0.423 29 Q N 0.439 120.191 119.800 -0.080 0.000 2.170 29 Q HA -0.132 4.218 4.340 0.017 0.000 0.203 29 Q C 2.133 178.001 176.000 -0.220 0.000 0.976 29 Q CA 0.903 56.690 55.803 -0.027 0.000 0.858 29 Q CB -0.192 28.594 28.738 0.081 0.000 0.907 29 Q HN 0.400 nan 8.270 nan 0.000 0.433 30 L N 0.316 121.320 121.223 -0.364 0.000 2.131 30 L HA -0.195 4.155 4.340 0.017 0.000 0.210 30 L C 2.051 178.151 176.870 -1.283 0.000 1.092 30 L CA 0.869 55.221 54.840 -0.814 0.000 0.759 30 L CB -0.350 41.231 42.059 -0.797 0.000 0.903 30 L HN 0.321 nan 8.230 nan 0.000 0.435 31 L N -3.648 117.191 121.223 -0.639 0.000 2.388 31 L HA 0.163 4.513 4.340 0.017 0.000 0.209 31 L C 2.450 179.210 176.870 -0.184 0.000 1.061 31 L CA 0.711 55.400 54.840 -0.251 0.000 0.834 31 L CB -0.907 41.246 42.059 0.157 0.000 1.029 31 L HN -0.089 nan 8.230 nan 0.000 0.473 32 R N 0.132 120.468 120.500 -0.273 0.000 2.096 32 R HA -0.151 4.199 4.340 0.017 0.000 0.229 32 R C 1.746 177.829 176.300 -0.361 0.000 1.134 32 R CA 1.961 57.842 56.100 -0.365 0.000 0.917 32 R CB -0.512 29.427 30.300 -0.601 0.000 0.832 32 R HN 0.518 nan 8.270 nan 0.000 0.430 33 H N -0.059 118.953 119.070 -0.097 0.000 2.612 33 H HA 0.213 4.773 4.556 0.006 0.000 0.285 33 H C 0.642 175.918 175.328 -0.086 0.000 1.066 33 H CA 0.856 56.868 56.048 -0.059 0.000 1.180 33 H CB -0.493 29.244 29.762 -0.042 0.000 1.312 33 H HN 0.590 nan 8.280 nan 0.000 0.606 34 G N 0.058 108.818 108.800 -0.067 0.000 2.629 34 G HA2 -0.219 3.751 3.960 0.017 0.000 0.686 34 G HA3 -0.219 3.751 3.960 0.017 0.000 0.686 34 G C -0.344 174.431 174.900 -0.209 0.000 1.232 34 G CA -0.690 44.379 45.100 -0.052 0.000 0.803 34 G HN 0.253 nan 8.290 nan 0.000 0.638 35 F N 0.746 120.618 119.950 -0.130 0.000 2.692 35 F HA 0.256 4.795 4.527 0.020 0.000 0.303 35 F C 2.245 177.926 175.800 -0.199 0.000 1.114 35 F CA 0.530 58.402 58.000 -0.212 0.000 1.361 35 F CB 0.452 39.305 39.000 -0.245 0.000 1.063 35 F HN 0.371 nan 8.300 nan 0.000 0.550 36 K N -0.826 119.510 120.400 -0.107 0.000 2.372 36 K HA 0.167 4.497 4.320 0.017 0.000 0.200 36 K C 0.006 176.487 176.600 -0.198 0.000 1.022 36 K CA 0.097 56.356 56.287 -0.048 0.000 1.125 36 K CB -0.576 31.952 32.500 0.047 0.000 0.855 36 K HN 0.322 nan 8.250 nan 0.000 0.524 37 N N 2.344 120.774 118.700 -0.449 0.000 2.683 37 N HA -0.029 4.721 4.740 0.017 0.000 0.256 37 N C -0.089 175.221 175.510 -0.333 0.000 1.270 37 N CA 0.048 52.665 53.050 -0.720 0.000 0.954 37 N CB 0.272 38.252 38.487 -0.845 0.000 1.289 37 N HN 0.112 nan 8.380 nan 0.000 0.508 38 T N -0.764 113.722 114.554 -0.112 0.000 2.888 38 T HA 0.341 4.701 4.350 0.017 0.000 0.283 38 T C 1.096 175.837 174.700 0.069 0.000 1.013 38 T CA -0.497 61.642 62.100 0.065 0.000 0.938 38 T CB 1.271 70.320 68.868 0.302 0.000 1.298 38 T HN 0.014 nan 8.240 nan 0.000 0.580 39 V N -0.310 119.661 119.914 0.096 0.000 3.432 39 V HA 0.364 4.494 4.120 0.017 0.000 0.290 39 V C 0.085 176.210 176.094 0.050 0.000 1.591 39 V CA -0.092 62.250 62.300 0.070 0.000 1.069 39 V CB -0.089 31.770 31.823 0.061 0.000 0.892 39 V HN 0.619 nan 8.190 nan 0.000 0.436 40 L N -1.223 120.028 121.223 0.046 0.000 3.425 40 L HA 0.588 4.938 4.340 0.017 0.000 0.330 40 L C 1.552 178.399 176.870 -0.037 0.000 1.317 40 L CA 0.430 55.267 54.840 -0.005 0.000 0.940 40 L CB 0.153 42.194 42.059 -0.030 0.000 1.378 40 L HN 0.141 nan 8.230 nan 0.000 0.611 41 E N 0.163 120.369 120.200 0.010 0.000 2.204 41 E HA -0.013 4.347 4.350 0.017 0.000 0.195 41 E C -1.392 175.157 176.600 -0.085 0.000 0.990 41 E CA 0.531 56.925 56.400 -0.010 0.000 0.821 41 E CB -1.563 28.181 29.700 0.073 0.000 0.750 41 E HN 0.445 nan 8.360 nan 0.000 0.477 42 P HA -0.101 nan 4.420 nan 0.000 0.295 42 P C -0.474 176.751 177.300 -0.125 0.000 1.300 42 P CA 0.277 63.330 63.100 -0.079 0.000 0.801 42 P CB -0.026 31.646 31.700 -0.046 0.000 1.420 43 E N -0.084 120.056 120.200 -0.100 0.000 2.452 43 E HA 0.031 4.391 4.350 0.017 0.000 0.261 43 E C -0.403 176.135 176.600 -0.103 0.000 0.987 43 E CA -0.139 56.198 56.400 -0.105 0.000 0.926 43 E CB -0.154 29.507 29.700 -0.064 0.000 0.934 43 E HN 0.239 nan 8.360 nan 0.000 0.452 44 E N -0.196 119.936 120.200 -0.113 0.000 3.016 44 E HA -0.169 4.191 4.350 0.017 0.000 0.310 44 E C -0.902 175.614 176.600 -0.140 0.000 0.923 44 E CA 0.774 57.115 56.400 -0.098 0.000 1.013 44 E CB -1.028 28.630 29.700 -0.070 0.000 1.490 44 E HN 0.712 nan 8.360 nan 0.000 0.403 45 R N -0.924 119.454 120.500 -0.204 0.000 2.573 45 R HA 0.728 5.078 4.340 0.017 0.000 0.272 45 R C -2.144 174.017 176.300 -0.232 0.000 1.009 45 R CA -1.845 54.080 56.100 -0.292 0.000 1.059 45 R CB 0.543 30.625 30.300 -0.363 0.000 1.112 45 R HN -0.250 nan 8.270 nan 0.000 0.517 46 P HA -0.091 nan 4.420 nan 0.000 0.273 46 P C -1.175 176.174 177.300 0.082 0.000 1.237 46 P CA 0.284 63.256 63.100 -0.214 0.000 0.813 46 P CB 0.363 31.777 31.700 -0.477 0.000 0.930 47 K N -1.184 119.262 120.400 0.076 0.000 2.625 47 K HA 0.559 4.889 4.320 0.017 0.000 0.284 47 K C -1.334 175.259 176.600 -0.011 0.000 0.984 47 K CA -0.885 55.450 56.287 0.080 0.000 0.865 47 K CB 1.019 33.615 32.500 0.159 0.000 1.468 47 K HN 0.218 nan 8.250 nan 0.000 0.407 48 M N 0.807 120.354 119.600 -0.087 0.000 2.861 48 M HA 0.243 4.732 4.480 0.017 0.000 0.294 48 M C -0.240 176.010 176.300 -0.083 0.000 1.185 48 M CA -0.668 54.591 55.300 -0.069 0.000 0.809 48 M CB 2.067 34.626 32.600 -0.069 0.000 1.722 48 M HN 0.745 nan 8.290 nan 0.000 0.496 49 Q N -1.030 118.733 119.800 -0.060 0.000 2.189 49 Q HA 0.176 4.526 4.340 0.017 0.000 0.223 49 Q C 1.154 177.123 176.000 -0.052 0.000 0.828 49 Q CA 0.246 56.017 55.803 -0.054 0.000 0.967 49 Q CB 0.545 29.264 28.738 -0.033 0.000 1.139 49 Q HN 0.690 nan 8.270 nan 0.000 0.497 50 T N 0.442 114.961 114.554 -0.058 0.000 2.942 50 T HA 0.163 4.523 4.350 0.017 0.000 0.265 50 T C 0.490 175.155 174.700 -0.059 0.000 1.062 50 T CA 0.975 63.045 62.100 -0.049 0.000 1.139 50 T CB 0.086 68.927 68.868 -0.045 0.000 0.883 50 T HN 0.270 nan 8.240 nan 0.000 0.468 51 L N -2.553 118.618 121.223 -0.086 0.000 2.656 51 L HA 0.691 5.041 4.340 0.017 0.000 0.252 51 L C -0.963 175.798 176.870 -0.182 0.000 1.129 51 L CA -1.064 53.712 54.840 -0.107 0.000 0.962 51 L CB 0.989 42.991 42.059 -0.096 0.000 1.565 51 L HN -0.481 nan 8.230 nan 0.000 0.389 52 E N 0.167 120.205 120.200 -0.270 0.000 2.411 52 E HA 0.234 4.594 4.350 0.017 0.000 0.204 52 E C 1.171 177.203 176.600 -0.948 0.000 1.059 52 E CA 0.398 56.465 56.400 -0.554 0.000 1.112 52 E CB 0.378 29.790 29.700 -0.480 0.000 1.168 52 E HN 0.861 nan 8.360 nan 0.000 0.445 53 G N 0.548 109.059 108.800 -0.481 0.000 3.061 53 G HA2 -0.106 3.864 3.960 0.017 0.000 0.208 53 G HA3 -0.106 3.864 3.960 0.017 0.000 0.208 53 G C 1.128 175.904 174.900 -0.207 0.000 1.175 53 G CA -0.233 44.667 45.100 -0.334 0.000 0.812 53 G HN 0.329 nan 8.290 nan 0.000 0.523 54 L N -0.251 120.833 121.223 -0.232 0.000 2.622 54 L HA 0.220 4.570 4.340 0.017 0.000 0.233 54 L C 1.711 178.806 176.870 0.375 0.000 1.156 54 L CA 0.158 55.040 54.840 0.071 0.000 0.866 54 L CB -0.200 41.911 42.059 0.086 0.000 0.980 54 L HN 0.364 nan 8.230 nan 0.000 0.448 55 F N -0.688 119.367 119.950 0.174 0.000 2.722 55 F HA -0.155 4.382 4.527 0.016 0.000 0.298 55 F C 1.563 177.531 175.800 0.281 0.000 1.175 55 F CA -0.254 57.890 58.000 0.240 0.000 1.462 55 F CB 0.067 39.144 39.000 0.129 0.000 1.111 55 F HN 0.277 nan 8.300 nan 0.000 0.592 56 D N -0.426 120.155 120.400 0.302 0.000 3.084 56 D HA 0.018 4.668 4.640 0.017 0.000 0.294 56 D C 0.140 176.263 176.300 -0.296 0.000 1.165 56 D CA 1.058 55.093 54.000 0.060 0.000 1.008 56 D CB 0.107 40.912 40.800 0.008 0.000 1.266 56 D HN 0.308 nan 8.370 nan 0.000 0.449 57 D N -0.991 119.205 120.400 -0.340 0.000 3.888 57 D HA 0.151 4.801 4.640 0.017 0.000 0.271 57 D C -2.342 173.725 176.300 -0.389 0.000 1.399 57 D CA -0.601 52.959 54.000 -0.733 0.000 0.775 57 D CB 0.300 40.500 40.800 -1.000 0.000 1.356 57 D HN -0.006 nan 8.370 nan 0.000 0.753 58 P HA 0.137 nan 4.420 nan 0.000 0.204 58 P C -0.318 176.966 177.300 -0.028 0.000 1.215 58 P CA 0.332 63.406 63.100 -0.044 0.000 0.908 58 P CB 0.248 31.981 31.700 0.055 0.000 0.738 59 N N -1.380 117.375 118.700 0.092 0.000 2.417 59 N HA 0.428 5.178 4.740 0.017 0.000 0.274 59 N C 0.375 176.007 175.510 0.204 0.000 0.987 59 N CA -0.180 52.938 53.050 0.114 0.000 0.912 59 N CB 1.301 39.866 38.487 0.129 0.000 1.177 59 N HN -0.005 nan 8.380 nan 0.000 0.490 60 A N 2.747 125.649 122.820 0.137 0.000 1.835 60 A HA -0.131 4.199 4.320 0.017 0.000 0.215 60 A C 2.118 179.851 177.584 0.249 0.000 1.199 60 A CA 2.288 54.437 52.037 0.187 0.000 0.615 60 A CB -1.297 17.809 19.000 0.175 0.000 0.838 60 A HN 0.715 nan 8.150 nan 0.000 0.444 61 V N -1.218 118.800 119.914 0.173 0.000 2.313 61 V HA -0.326 3.804 4.120 0.017 0.000 0.253 61 V C 2.159 178.370 176.094 0.194 0.000 1.070 61 V CA 3.127 65.518 62.300 0.151 0.000 1.057 61 V CB -2.296 29.588 31.823 0.101 0.000 0.653 61 V HN 0.541 nan 8.190 nan 0.000 0.450 62 T N -1.298 113.398 114.554 0.237 0.000 2.699 62 T HA -0.232 4.128 4.350 0.017 0.000 0.268 62 T C 1.401 176.234 174.700 0.221 0.000 1.036 62 T CA 2.213 64.436 62.100 0.204 0.000 1.147 62 T CB -0.564 68.430 68.868 0.210 0.000 0.862 62 T HN 0.715 nan 8.240 nan 0.000 0.446 63 W N 1.672 123.019 121.300 0.079 0.000 2.380 63 W HA 0.180 4.850 4.660 0.017 0.000 0.317 63 W C 2.936 179.483 176.519 0.046 0.000 1.196 63 W CA 0.567 57.959 57.345 0.079 0.000 1.307 63 W CB -1.399 28.137 29.460 0.128 0.000 1.157 63 W HN 0.260 nan 8.180 nan 0.000 0.483 64 A N 0.516 123.521 122.820 0.309 0.000 1.870 64 A HA -0.373 3.957 4.320 0.017 0.000 0.219 64 A C 1.959 179.603 177.584 0.101 0.000 1.286 64 A CA 3.207 55.338 52.037 0.157 0.000 0.682 64 A CB -1.292 17.771 19.000 0.107 0.000 0.844 64 A HN 0.328 nan 8.150 nan 0.000 0.460 65 M N -1.701 117.949 119.600 0.083 0.000 2.089 65 M HA -0.235 4.255 4.480 0.017 0.000 0.257 65 M C 2.223 178.544 176.300 0.035 0.000 1.071 65 M CA 2.296 57.624 55.300 0.046 0.000 1.096 65 M CB -0.376 32.253 32.600 0.048 0.000 1.330 65 M HN 0.289 nan 8.290 nan 0.000 0.403 66 K N 0.512 120.932 120.400 0.033 0.000 2.103 66 K HA -0.135 4.195 4.320 0.017 0.000 0.207 66 K C 1.714 178.314 176.600 -0.000 0.000 1.048 66 K CA 1.522 57.801 56.287 -0.012 0.000 0.930 66 K CB -0.133 32.316 32.500 -0.085 0.000 0.716 66 K HN 0.425 nan 8.250 nan 0.000 0.444 67 E N -0.654 119.569 120.200 0.039 0.000 2.112 67 E HA -0.109 4.251 4.350 0.017 0.000 0.190 67 E C 1.637 178.264 176.600 0.046 0.000 0.979 67 E CA 0.655 57.084 56.400 0.049 0.000 0.814 67 E CB -0.007 29.748 29.700 0.092 0.000 0.762 67 E HN 0.045 nan 8.360 nan 0.000 0.460 68 L N 0.964 122.212 121.223 0.041 0.000 2.275 68 L HA -0.093 4.257 4.340 0.017 0.000 0.215 68 L C 2.133 179.020 176.870 0.030 0.000 1.119 68 L CA 0.912 55.772 54.840 0.032 0.000 0.790 68 L CB -0.296 41.756 42.059 -0.011 0.000 0.919 68 L HN 0.175 nan 8.230 nan 0.000 0.443 69 L N -0.923 120.314 121.223 0.022 0.000 2.265 69 L HA -0.087 4.263 4.340 0.017 0.000 0.215 69 L C 0.776 177.662 176.870 0.027 0.000 1.117 69 L CA 0.869 55.721 54.840 0.021 0.000 0.782 69 L CB -0.235 41.830 42.059 0.010 0.000 0.914 69 L HN 0.411 nan 8.230 nan 0.000 0.441 70 T N -3.371 111.201 114.554 0.031 0.000 2.918 70 T HA 0.515 4.875 4.350 0.017 0.000 0.286 70 T C 0.604 175.335 174.700 0.051 0.000 1.026 70 T CA -0.236 61.884 62.100 0.033 0.000 1.031 70 T CB 1.550 70.431 68.868 0.021 0.000 1.046 70 T HN 0.096 nan 8.240 nan 0.000 0.479 71 G N 0.959 109.788 108.800 0.047 0.000 3.284 71 G HA2 0.196 4.166 3.960 0.017 0.000 0.251 71 G HA3 0.196 4.166 3.960 0.017 0.000 0.251 71 G C 0.921 175.850 174.900 0.049 0.000 0.913 71 G CA -0.614 44.519 45.100 0.055 0.000 1.947 71 G HN 0.562 nan 8.290 nan 0.000 0.635 72 R N -0.346 120.189 120.500 0.058 0.000 2.121 72 R HA 0.185 4.535 4.340 0.017 0.000 0.206 72 R C 0.357 176.695 176.300 0.063 0.000 1.094 72 R CA 0.170 56.301 56.100 0.052 0.000 1.055 72 R CB -0.322 30.009 30.300 0.050 0.000 0.964 72 R HN 0.320 nan 8.270 nan 0.000 0.473 73 L N 0.837 122.112 121.223 0.086 0.000 2.399 73 L HA 0.389 4.739 4.340 0.017 0.000 0.265 73 L C 0.025 176.979 176.870 0.141 0.000 1.089 73 L CA -0.647 54.257 54.840 0.106 0.000 0.802 73 L CB 1.144 43.275 42.059 0.119 0.000 1.180 73 L HN -0.280 nan 8.230 nan 0.000 0.454 74 V N 1.018 121.000 119.914 0.112 0.000 2.735 74 V HA 0.618 4.748 4.120 0.017 0.000 0.310 74 V C -0.804 175.333 176.094 0.072 0.000 1.061 74 V CA -0.612 61.701 62.300 0.021 0.000 0.913 74 V CB 1.595 33.371 31.823 -0.078 0.000 1.005 74 V HN 0.596 nan 8.190 nan 0.000 0.428 75 F N 0.893 120.846 119.950 0.004 0.000 2.556 75 F HA 1.028 5.559 4.527 0.006 0.000 0.314 75 F C 0.094 175.895 175.800 0.001 0.000 1.106 75 F CA -0.708 57.294 58.000 0.003 0.000 0.911 75 F CB 2.046 41.046 39.000 0.001 0.000 1.190 75 F HN 0.762 nan 8.300 nan 0.000 0.448 76 G N 1.815 110.615 108.800 -0.001 0.000 2.660 76 G HA2 0.354 4.324 3.960 0.017 0.000 0.290 76 G HA3 0.354 4.324 3.960 0.017 0.000 0.290 76 G C -0.400 174.517 174.900 0.028 0.000 1.432 76 G CA -0.744 44.332 45.100 -0.041 0.000 0.807 76 G HN 0.516 nan 8.290 nan 0.000 0.485 77 E N 0.041 120.252 120.200 0.019 0.000 2.049 77 E HA -0.115 4.245 4.350 0.017 0.000 0.198 77 E C 0.314 176.923 176.600 0.016 0.000 1.007 77 E CA 1.346 57.761 56.400 0.025 0.000 0.809 77 E CB 0.025 29.735 29.700 0.016 0.000 0.749 77 E HN 0.451 nan 8.360 nan 0.000 0.450 78 N N -0.171 118.530 118.700 0.002 0.000 2.727 78 N HA 0.100 4.850 4.740 0.017 0.000 0.252 78 N C 0.044 175.548 175.510 -0.009 0.000 1.283 78 N CA -0.074 52.975 53.050 -0.000 0.000 0.782 78 N CB 1.349 39.836 38.487 -0.001 0.000 1.199 78 N HN -0.072 nan 8.380 nan 0.000 0.520 79 L N 1.058 122.275 121.223 -0.009 0.000 2.130 79 L HA 0.402 4.752 4.340 0.017 0.000 0.200 79 L C -0.187 176.676 176.870 -0.012 0.000 1.075 79 L CA 1.507 56.336 54.840 -0.018 0.000 0.768 79 L CB 0.476 42.522 42.059 -0.021 0.000 0.933 79 L HN 0.130 nan 8.230 nan 0.000 0.451 80 V N 0.291 120.202 119.914 -0.004 0.000 2.656 80 V HA 0.411 4.541 4.120 0.017 0.000 0.307 80 V C -2.277 173.817 176.094 -0.001 0.000 1.051 80 V CA -1.565 60.733 62.300 -0.004 0.000 0.893 80 V CB 1.055 32.876 31.823 -0.004 0.000 0.999 80 V HN 0.112 nan 8.190 nan 0.000 0.426 81 P HA 0.031 nan 4.420 nan 0.000 0.255 81 P C 0.887 178.188 177.300 0.002 0.000 1.173 81 P CA 0.310 63.409 63.100 -0.001 0.000 0.780 81 P CB 0.382 32.080 31.700 -0.003 0.000 0.758 82 E N 2.696 122.899 120.200 0.006 0.000 2.351 82 E HA -0.360 4.000 4.350 0.017 0.000 0.249 82 E C 1.374 177.981 176.600 0.011 0.000 1.062 82 E CA 2.022 58.428 56.400 0.010 0.000 1.066 82 E CB -1.041 28.665 29.700 0.010 0.000 0.955 82 E HN 0.615 nan 8.360 nan 0.000 0.504 83 D N 0.350 120.756 120.400 0.009 0.000 2.123 83 D HA -0.119 4.531 4.640 0.017 0.000 0.200 83 D C 2.125 178.428 176.300 0.005 0.000 0.976 83 D CA 0.761 54.767 54.000 0.010 0.000 0.831 83 D CB -0.087 40.718 40.800 0.008 0.000 0.974 83 D HN 0.084 nan 8.370 nan 0.000 0.469 84 R N 0.246 120.746 120.500 -0.000 0.000 2.127 84 R HA -0.127 4.223 4.340 0.017 0.000 0.238 84 R C 2.600 178.892 176.300 -0.014 0.000 1.134 84 R CA 0.705 56.801 56.100 -0.007 0.000 0.975 84 R CB -0.338 29.957 30.300 -0.009 0.000 0.865 84 R HN 0.274 nan 8.270 nan 0.000 0.447 85 L N 1.288 122.504 121.223 -0.012 0.000 1.989 85 L HA -0.285 4.065 4.340 0.017 0.000 0.211 85 L C 2.526 179.365 176.870 -0.052 0.000 1.071 85 L CA 1.876 56.701 54.840 -0.026 0.000 0.749 85 L CB -0.350 41.702 42.059 -0.011 0.000 0.890 85 L HN 0.303 nan 8.230 nan 0.000 0.431 86 Q N -0.436 119.352 119.800 -0.020 0.000 2.224 86 Q HA -0.276 4.074 4.340 0.017 0.000 0.203 86 Q C 2.078 178.073 176.000 -0.009 0.000 0.970 86 Q CA 1.664 57.464 55.803 -0.005 0.000 0.865 86 Q CB -0.339 28.450 28.738 0.086 0.000 0.922 86 Q HN 0.542 nan 8.270 nan 0.000 0.445 87 K N 0.882 121.277 120.400 -0.008 0.000 2.031 87 K HA -0.116 4.214 4.320 0.017 0.000 0.205 87 K C 2.003 178.588 176.600 -0.025 0.000 1.049 87 K CA 1.243 57.527 56.287 -0.005 0.000 0.939 87 K CB 0.216 32.713 32.500 -0.004 0.000 0.717 87 K HN 0.143 nan 8.250 nan 0.000 0.438 88 E N 0.552 120.727 120.200 -0.041 0.000 2.110 88 E HA -0.227 4.133 4.350 0.017 0.000 0.193 88 E C 1.943 178.497 176.600 -0.077 0.000 0.988 88 E CA 1.164 57.531 56.400 -0.056 0.000 0.804 88 E CB -0.225 29.443 29.700 -0.054 0.000 0.745 88 E HN 0.326 nan 8.360 nan 0.000 0.458 89 M N 1.415 120.954 119.600 -0.101 0.000 2.117 89 M HA -0.140 4.350 4.480 0.017 0.000 0.262 89 M C 1.774 178.068 176.300 -0.010 0.000 1.065 89 M CA 1.553 56.786 55.300 -0.111 0.000 1.114 89 M CB -0.007 32.318 32.600 -0.458 0.000 1.361 89 M HN -0.015 nan 8.290 nan 0.000 0.408 90 E N -0.722 119.482 120.200 0.007 0.000 2.110 90 E HA -0.245 4.115 4.350 0.017 0.000 0.193 90 E C 2.175 178.797 176.600 0.038 0.000 0.988 90 E CA 1.142 57.594 56.400 0.086 0.000 0.804 90 E CB -0.388 29.364 29.700 0.086 0.000 0.745 90 E HN 0.524 nan 8.360 nan 0.000 0.458 91 R N 1.089 121.581 120.500 -0.014 0.000 2.073 91 R HA -0.115 4.235 4.340 0.017 0.000 0.234 91 R C 1.946 178.189 176.300 -0.095 0.000 1.134 91 R CA 1.135 57.209 56.100 -0.044 0.000 0.952 91 R CB -0.105 30.162 30.300 -0.054 0.000 0.850 91 R HN 0.178 nan 8.270 nan 0.000 0.433 92 L N -0.055 121.052 121.223 -0.193 0.000 2.611 92 L HA 0.145 4.495 4.340 0.017 0.000 0.229 92 L C -0.235 176.288 176.870 -0.578 0.000 1.137 92 L CA 0.028 54.633 54.840 -0.393 0.000 0.901 92 L CB 0.258 42.003 42.059 -0.523 0.000 1.098 92 L HN 0.144 nan 8.230 nan 0.000 0.456 93 Y N -0.493 119.804 120.300 -0.005 0.000 2.373 93 Y HA 0.346 4.904 4.550 0.014 0.000 0.327 93 Y C -2.084 173.831 175.900 0.024 0.000 1.036 93 Y CA -2.247 55.859 58.100 0.010 0.000 1.265 93 Y CB 1.121 39.587 38.460 0.010 0.000 1.108 93 Y HN -0.052 nan 8.280 nan 0.000 0.471 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.162 63.100 0.103 0.000 0.800 94 P CB 0.000 31.749 31.700 0.082 0.000 0.726