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 1pc9_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGGPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.651 174.600 0.085 0.000 1.055 1 S CA 0.000 58.222 58.200 0.036 0.000 1.107 1 S CB 0.000 63.217 63.200 0.028 0.000 0.593 2 L N 0.161 121.455 121.223 0.118 0.000 2.265 2 L HA 0.059 4.399 4.340 0.000 0.000 0.215 2 L C 2.179 179.122 176.870 0.123 0.000 1.117 2 L CA 1.434 56.351 54.840 0.129 0.000 0.782 2 L CB -0.618 41.518 42.059 0.129 0.000 0.914 2 L HN 0.653 nan 8.230 nan 0.000 0.441 3 F N 1.494 121.437 119.950 -0.013 0.000 2.098 3 F HA -0.160 4.367 4.527 0.000 0.000 0.294 3 F C 2.324 178.110 175.800 -0.023 0.000 1.107 3 F CA 1.641 59.629 58.000 -0.020 0.000 1.234 3 F CB -0.055 38.924 39.000 -0.036 0.000 1.002 3 F HN -0.052 nan 8.300 nan 0.000 0.472 4 E N 0.519 120.653 120.200 -0.111 0.000 2.038 4 E HA -0.224 4.126 4.350 0.000 0.000 0.195 4 E C 2.030 178.535 176.600 -0.158 0.000 1.000 4 E CA 1.558 57.851 56.400 -0.178 0.000 0.803 4 E CB -0.948 28.518 29.700 -0.389 0.000 0.750 4 E HN 0.391 nan 8.360 nan 0.000 0.448 5 L N 0.511 121.701 121.223 -0.055 0.000 1.997 5 L HA -0.133 4.207 4.340 0.000 0.000 0.216 5 L C 2.123 178.933 176.870 -0.100 0.000 1.074 5 L CA 2.596 57.425 54.840 -0.019 0.000 0.763 5 L CB -1.177 40.940 42.059 0.097 0.000 0.890 5 L HN 0.210 nan 8.230 nan 0.000 0.434 6 G N -1.180 107.561 108.800 -0.099 0.000 2.432 6 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 6 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 6 G C 1.734 176.528 174.900 -0.177 0.000 1.135 6 G CA 0.803 45.838 45.100 -0.107 0.000 0.767 6 G HN 0.479 nan 8.290 nan 0.000 0.550 7 K N -0.452 119.781 120.400 -0.277 0.000 2.103 7 K HA 0.105 4.425 4.320 0.000 0.000 0.204 7 K C 2.550 179.014 176.600 -0.226 0.000 1.052 7 K CA 0.659 56.770 56.287 -0.293 0.000 0.945 7 K CB -0.191 32.076 32.500 -0.389 0.000 0.722 7 K HN 0.265 nan 8.250 nan 0.000 0.443 8 M N 0.553 120.027 119.600 -0.209 0.000 2.086 8 M HA -0.178 4.303 4.480 0.000 0.000 0.261 8 M C 2.119 178.301 176.300 -0.198 0.000 1.067 8 M CA 1.619 56.784 55.300 -0.224 0.000 1.116 8 M CB -0.274 32.168 32.600 -0.264 0.000 1.348 8 M HN 0.158 nan 8.290 nan 0.000 0.407 9 I N 0.087 120.546 120.570 -0.184 0.000 2.163 9 I HA -0.317 3.853 4.170 0.000 0.000 0.243 9 I C 2.403 178.444 176.117 -0.126 0.000 1.085 9 I CA 0.935 62.131 61.300 -0.175 0.000 1.347 9 I CB -0.485 37.404 38.000 -0.185 0.000 1.044 9 I HN 0.291 nan 8.210 nan 0.000 0.408 10 L N 0.720 121.865 121.223 -0.130 0.000 2.042 10 L HA -0.263 4.078 4.340 0.000 0.000 0.210 10 L C 2.445 179.214 176.870 -0.168 0.000 1.076 10 L CA 1.910 56.678 54.840 -0.121 0.000 0.749 10 L CB -0.785 41.194 42.059 -0.134 0.000 0.893 10 L HN 0.245 nan 8.230 nan 0.000 0.432 11 Q N -0.995 118.638 119.800 -0.279 0.000 2.119 11 Q HA -0.165 4.175 4.340 0.000 0.000 0.201 11 Q C 2.067 177.945 176.000 -0.203 0.000 0.972 11 Q CA 1.598 57.129 55.803 -0.455 0.000 0.847 11 Q CB -0.011 28.150 28.738 -0.962 0.000 0.903 11 Q HN 0.569 nan 8.270 nan 0.000 0.433 12 E N 0.133 120.280 120.200 -0.088 0.000 2.042 12 E HA -0.040 4.310 4.350 0.000 0.000 0.189 12 E C 1.271 177.881 176.600 0.017 0.000 0.974 12 E CA 1.134 57.560 56.400 0.044 0.000 0.806 12 E CB -0.134 29.577 29.700 0.018 0.000 0.769 12 E HN 0.389 nan 8.360 nan 0.000 0.451 16 K N 0.848 121.226 120.400 -0.036 0.000 2.166 16 K HA 0.362 4.683 4.320 0.000 0.000 0.245 16 K C -0.626 175.957 176.600 -0.028 0.000 0.967 16 K CA -0.939 55.313 56.287 -0.059 0.000 0.863 16 K CB 1.381 33.806 32.500 -0.125 0.000 1.107 16 K HN 0.051 nan 8.250 nan 0.000 0.436 17 N N 3.407 122.078 118.700 -0.049 0.000 2.416 17 N HA 0.014 4.754 4.740 0.000 0.000 0.265 17 N C -1.694 173.822 175.510 0.010 0.000 1.195 17 N CA -1.437 51.601 53.050 -0.019 0.000 0.943 17 N CB 0.871 39.347 38.487 -0.019 0.000 1.115 17 N HN 0.326 nan 8.380 nan 0.000 0.481 18 P HA -0.165 nan 4.420 nan 0.000 0.215 18 P C 0.980 178.362 177.300 0.137 0.000 1.157 18 P CA 1.358 64.560 63.100 0.170 0.000 0.868 18 P CB 0.117 31.867 31.700 0.083 0.000 0.788 19 A N 0.502 123.373 122.820 0.085 0.000 1.908 19 A HA -0.212 4.109 4.320 0.000 0.000 0.218 19 A C 2.445 180.074 177.584 0.074 0.000 1.181 19 A CA 2.151 54.241 52.037 0.088 0.000 0.627 19 A CB -1.264 17.785 19.000 0.082 0.000 0.818 19 A HN 0.194 nan 8.150 nan 0.000 0.445 20 K N -0.541 119.885 120.400 0.043 0.000 1.975 20 K HA -0.067 4.253 4.320 0.000 0.000 0.210 20 K C 2.145 178.700 176.600 -0.075 0.000 1.041 20 K CA 1.571 57.874 56.287 0.026 0.000 0.942 20 K CB -0.272 32.242 32.500 0.023 0.000 0.729 20 K HN 0.379 nan 8.250 nan 0.000 0.439 21 S N -0.523 115.064 115.700 -0.189 0.000 2.447 21 S HA -0.022 4.448 4.470 0.000 0.000 0.233 21 S C -0.165 174.083 174.600 -0.586 0.000 1.006 21 S CA 0.842 58.789 58.200 -0.421 0.000 0.957 21 S CB -0.147 62.555 63.200 -0.831 0.000 0.773 21 S HN 0.247 nan 8.310 nan 0.000 0.507 22 Y N -1.662 118.667 120.300 0.049 0.000 2.705 22 Y HA 0.641 5.191 4.550 0.000 0.000 0.332 22 Y C 1.280 177.203 175.900 0.038 0.000 1.157 22 Y CA -0.683 57.443 58.100 0.043 0.000 1.091 22 Y CB 0.736 39.180 38.460 -0.027 0.000 1.301 22 Y HN -0.049 nan 8.280 nan 0.000 0.488 23 G N -0.393 108.540 108.800 0.222 0.000 2.232 23 G HA2 -0.029 3.931 3.960 0.000 0.000 0.226 23 G HA3 -0.029 3.931 3.960 0.000 0.000 0.226 23 G C 0.360 175.335 174.900 0.124 0.000 0.996 23 G CA 0.150 45.338 45.100 0.147 0.000 0.626 23 G HN 1.579 nan 8.290 nan 0.000 0.509 24 A N -1.421 121.460 122.820 0.101 0.000 2.502 24 A HA 0.586 4.906 4.320 0.000 0.000 0.253 24 A C -0.205 177.411 177.584 0.053 0.000 0.938 24 A CA 0.348 52.428 52.037 0.073 0.000 1.086 24 A CB -0.062 18.976 19.000 0.063 0.000 1.176 24 A HN 1.251 nan 8.150 nan 0.000 0.499 25 Y N 1.372 121.661 120.300 -0.019 0.000 2.335 25 Y HA 0.431 4.981 4.550 0.001 0.000 0.331 25 Y C 1.249 177.146 175.900 -0.005 0.000 1.094 25 Y CA 1.196 59.285 58.100 -0.018 0.000 1.253 25 Y CB 0.519 38.999 38.460 0.034 0.000 1.203 25 Y HN 1.018 nan 8.280 nan 0.000 0.508 26 G N 3.179 111.734 108.800 -0.410 0.000 2.582 26 G HA2 -0.344 3.617 3.960 0.000 0.000 0.288 26 G HA3 -0.344 3.617 3.960 0.000 0.000 0.288 26 G C 0.697 175.508 174.900 -0.148 0.000 1.247 26 G CA 0.138 44.982 45.100 -0.427 0.000 0.972 26 G HN 0.876 nan 8.290 nan 0.000 0.557 27 c N 0.602 119.118 118.600 -0.140 0.000 2.912 27 c HA 0.313 4.883 4.570 0.000 0.000 0.274 27 c C 2.157 176.282 174.090 0.058 0.000 1.248 27 c CA 0.701 57.027 56.329 -0.004 0.000 1.694 27 c CB -0.966 41.522 42.510 -0.037 0.000 2.024 27 c HN 0.610 nan 8.230 nan 0.000 0.605 28 N N -0.427 118.319 118.700 0.078 0.000 2.445 28 N HA 0.069 4.809 4.740 0.000 0.000 0.204 28 N C -0.037 175.542 175.510 0.114 0.000 1.098 28 N CA 0.329 53.445 53.050 0.111 0.000 0.859 28 N CB 0.212 38.788 38.487 0.149 0.000 1.249 28 N HN 0.340 nan 8.380 nan 0.000 0.462 29 c N 2.326 121.017 118.600 0.151 0.000 2.464 29 c HA 0.686 5.256 4.570 0.000 0.000 0.370 29 c C 1.322 175.501 174.090 0.149 0.000 1.267 29 c CA -0.190 56.236 56.329 0.161 0.000 1.781 29 c CB -0.489 42.172 42.510 0.252 0.000 2.431 29 c HN 0.652 nan 8.230 nan 0.000 0.556 30 G N 1.271 110.146 108.800 0.125 0.000 2.280 30 G HA2 0.269 4.230 3.960 0.000 0.000 0.277 30 G HA3 0.269 4.230 3.960 0.000 0.000 0.277 30 G C -0.143 174.818 174.900 0.102 0.000 1.288 30 G CA 0.040 45.210 45.100 0.117 0.000 1.075 30 G HN 1.356 nan 8.290 nan 0.000 0.480 31 V N -0.341 119.629 119.914 0.093 0.000 3.444 31 V HA 0.717 4.838 4.120 0.000 0.000 0.308 31 V C 2.595 178.729 176.094 0.067 0.000 1.371 31 V CA 1.908 64.256 62.300 0.081 0.000 1.141 31 V CB -0.077 nan 31.823 nan 0.000 1.037 31 V HN 2.199 nan 8.190 nan 0.000 0.433 32 L N -0.582 120.681 121.223 0.068 0.000 2.653 32 L HA 0.734 5.074 4.340 0.000 0.000 0.232 32 L C 1.262 178.164 176.870 0.054 0.000 1.169 32 L CA 0.842 55.716 54.840 0.056 0.000 0.951 32 L CB -1.306 nan 42.059 nan 0.000 1.181 32 L HN 1.666 nan 8.230 nan 0.000 0.460 33 G N -0.260 108.573 108.800 0.055 0.000 2.584 33 G HA2 -0.150 3.810 3.960 0.000 0.000 0.229 33 G HA3 -0.150 3.810 3.960 0.000 0.000 0.229 33 G C 0.019 174.953 174.900 0.057 0.000 1.320 33 G CA 0.029 45.158 45.100 0.048 0.000 0.891 33 G HN 0.837 nan 8.290 nan 0.000 0.573 34 R N -0.385 120.151 120.500 0.060 0.000 2.797 34 R HA 0.742 5.082 4.340 0.000 0.000 0.251 34 R C 0.490 176.855 176.300 0.109 0.000 1.107 34 R CA -0.070 56.088 56.100 0.097 0.000 1.084 34 R CB 1.509 31.871 30.300 0.103 0.000 1.205 34 R HN 1.526 nan 8.270 nan 0.000 0.515 35 G N -1.134 107.749 108.800 0.138 0.000 2.559 35 G HA2 0.407 4.367 3.960 0.000 0.000 0.291 35 G HA3 0.407 4.367 3.960 0.000 0.000 0.291 35 G C -1.151 173.773 174.900 0.039 0.000 1.424 35 G CA -0.738 44.412 45.100 0.083 0.000 0.786 35 G HN 0.646 nan 8.290 nan 0.000 0.485 36 G N 0.555 109.342 108.800 -0.022 0.000 2.299 36 G HA2 0.471 4.431 3.960 0.000 0.000 0.256 36 G HA3 0.471 4.431 3.960 0.000 0.000 0.256 36 G C -2.217 172.598 174.900 -0.141 0.000 1.259 36 G CA -0.424 44.613 45.100 -0.105 0.000 0.943 36 G HN 0.400 nan 8.290 nan 0.000 0.479 37 P HA 0.036 nan 4.420 nan 0.000 0.265 37 P C 0.818 178.004 177.300 -0.190 0.000 1.187 37 P CA -0.100 62.898 63.100 -0.171 0.000 0.766 37 P CB 0.939 32.525 31.700 -0.191 0.000 0.820 38 K N 1.624 121.870 120.400 -0.258 0.000 2.202 38 K HA 0.040 4.361 4.320 0.000 0.000 0.201 38 K C 0.523 177.031 176.600 -0.153 0.000 1.051 38 K CA 1.258 57.329 56.287 -0.360 0.000 0.977 38 K CB 0.009 31.960 32.500 -0.915 0.000 0.792 38 K HN 0.653 nan 8.250 nan 0.000 0.469 39 D N -2.461 117.906 120.400 -0.055 0.000 2.825 39 D HA 0.257 4.897 4.640 0.000 0.000 0.327 39 D C 0.617 176.951 176.300 0.057 0.000 1.277 39 D CA -0.230 53.805 54.000 0.058 0.000 0.950 39 D CB 0.175 41.087 40.800 0.187 0.000 1.438 39 D HN -0.145 nan 8.370 nan 0.000 0.526 40 A N -0.196 122.666 122.820 0.070 0.000 1.865 40 A HA -0.117 4.204 4.320 0.000 0.000 0.217 40 A C 2.000 179.618 177.584 0.057 0.000 1.191 40 A CA 2.761 54.829 52.037 0.051 0.000 0.623 40 A CB -1.542 17.487 19.000 0.050 0.000 0.826 40 A HN 0.622 nan 8.150 nan 0.000 0.444 41 T N -0.215 114.389 114.554 0.083 0.000 2.665 41 T HA -0.190 4.161 4.350 0.000 0.000 0.268 41 T C 1.711 176.448 174.700 0.061 0.000 1.035 41 T CA 1.876 64.001 62.100 0.042 0.000 1.151 41 T CB -0.474 68.373 68.868 -0.035 0.000 0.862 41 T HN 0.568 nan 8.240 nan 0.000 0.438 42 D N 0.256 120.755 120.400 0.165 0.000 2.178 42 D HA -0.071 4.570 4.640 0.000 0.000 0.201 42 D C 2.274 178.632 176.300 0.097 0.000 0.980 42 D CA 0.678 54.773 54.000 0.158 0.000 0.842 42 D CB -0.117 40.739 40.800 0.093 0.000 0.948 42 D HN 0.097 nan 8.370 nan 0.000 0.472 43 R N -0.240 120.297 120.500 0.061 0.000 2.115 43 R HA -0.021 4.319 4.340 0.000 0.000 0.230 43 R C 2.087 178.454 176.300 0.112 0.000 1.111 43 R CA 1.212 57.352 56.100 0.067 0.000 0.976 43 R CB -0.990 29.320 30.300 0.016 0.000 0.870 43 R HN 0.225 nan 8.270 nan 0.000 0.445 44 c N -1.020 117.611 118.600 0.051 0.000 2.432 44 c HA -0.103 4.467 4.570 0.000 0.000 0.277 44 c C 2.785 176.882 174.090 0.011 0.000 1.249 44 c CA 0.890 57.222 56.329 0.005 0.000 1.725 44 c CB -1.102 41.365 42.510 -0.071 0.000 2.028 44 c HN 0.656 nan 8.230 nan 0.000 0.477 45 c N -0.827 117.789 118.600 0.026 0.000 2.435 45 c HA -0.089 4.481 4.570 0.000 0.000 0.279 45 c C 2.484 176.625 174.090 0.084 0.000 1.321 45 c CA 0.766 57.120 56.329 0.041 0.000 1.752 45 c CB -1.642 40.906 42.510 0.063 0.000 1.959 45 c HN 0.725 nan 8.230 nan 0.000 0.500 46 Y N 1.671 121.970 120.300 -0.001 0.000 2.114 46 Y HA -0.176 4.374 4.550 0.000 0.000 0.284 46 Y C 2.364 178.256 175.900 -0.015 0.000 1.143 46 Y CA 1.902 59.997 58.100 -0.008 0.000 1.135 46 Y CB -0.570 37.885 38.460 -0.009 0.000 0.980 46 Y HN 0.093 nan 8.280 nan 0.000 0.499 47 V N 0.802 120.756 119.914 0.068 0.000 2.392 47 V HA -0.347 3.773 4.120 0.000 0.000 0.249 47 V C 2.483 178.527 176.094 -0.084 0.000 1.059 47 V CA 2.371 64.656 62.300 -0.024 0.000 1.051 47 V CB -1.031 30.832 31.823 0.066 0.000 0.658 47 V HN 0.622 nan 8.190 nan 0.000 0.455 48 H N 0.657 119.615 119.070 -0.186 0.000 2.319 48 H HA -0.175 4.381 4.556 0.000 0.000 0.299 48 H C 2.397 177.469 175.328 -0.427 0.000 1.092 48 H CA 1.971 57.840 56.048 -0.299 0.000 1.302 48 H CB 0.183 29.754 29.762 -0.318 0.000 1.373 48 H HN 0.359 nan 8.280 nan 0.000 0.497 49 K N -0.277 119.901 120.400 -0.371 0.000 2.211 49 K HA -0.088 4.232 4.320 0.000 0.000 0.203 49 K C 2.390 178.821 176.600 -0.280 0.000 1.050 49 K CA 0.953 57.010 56.287 -0.384 0.000 0.945 49 K CB 0.079 32.447 32.500 -0.219 0.000 0.732 49 K HN 0.303 nan 8.250 nan 0.000 0.451 50 c N -0.284 118.129 118.600 -0.311 0.000 2.467 50 c HA -0.063 4.508 4.570 0.000 0.000 0.279 50 c C 2.879 176.890 174.090 -0.130 0.000 1.347 50 c CA -0.011 56.170 56.329 -0.247 0.000 1.748 50 c CB -0.692 41.628 42.510 -0.317 0.000 1.977 50 c HN 0.657 nan 8.230 nan 0.000 0.501 51 c N -0.166 118.357 118.600 -0.129 0.000 2.440 51 c HA -0.101 4.469 4.570 0.000 0.000 0.278 51 c C 2.566 176.689 174.090 0.056 0.000 1.295 51 c CA 0.901 57.204 56.329 -0.043 0.000 1.738 51 c CB -1.474 41.012 42.510 -0.040 0.000 1.987 51 c HN 0.655 nan 8.230 nan 0.000 0.492 52 Y N 1.621 121.804 120.300 -0.195 0.000 2.352 52 Y HA 0.073 4.624 4.550 0.000 0.000 0.292 52 Y C 1.823 177.656 175.900 -0.113 0.000 1.136 52 Y CA 0.670 58.667 58.100 -0.171 0.000 1.227 52 Y CB -0.742 37.589 38.460 -0.216 0.000 0.991 52 Y HN 0.465 nan 8.280 nan 0.000 0.545 58 L N 3.012 124.215 121.223 -0.033 0.000 2.628 58 L HA 0.049 4.390 4.340 0.000 0.000 0.274 58 L C 0.017 176.860 176.870 -0.046 0.000 1.209 58 L CA 1.556 56.364 54.840 -0.054 0.000 0.930 58 L CB -0.059 41.937 42.059 -0.105 0.000 1.183 58 L HN 0.131 nan 8.230 nan 0.000 0.492 59 T N 2.689 117.221 114.554 -0.037 0.000 2.893 59 T HA 0.542 4.892 4.350 0.000 0.000 0.324 59 T C 0.912 175.596 174.700 -0.026 0.000 1.082 59 T CA 0.270 62.353 62.100 -0.028 0.000 0.983 59 T CB 1.214 70.070 68.868 -0.020 0.000 1.005 59 T HN 0.946 nan 8.240 nan 0.000 0.475 60 G N 1.811 110.595 108.800 -0.028 0.000 2.231 60 G HA2 -0.212 3.748 3.960 0.000 0.000 0.206 60 G HA3 -0.212 3.748 3.960 0.000 0.000 0.206 60 G C 0.417 175.303 174.900 -0.023 0.000 0.996 60 G CA -0.111 44.976 45.100 -0.021 0.000 0.645 60 G HN 1.072 nan 8.290 nan 0.000 0.498 68 P HA -0.110 nan 4.420 nan 0.000 0.215 68 P C 1.161 178.415 177.300 -0.076 0.000 1.153 68 P CA 1.021 63.935 63.100 -0.310 0.000 0.853 68 P CB 0.399 31.559 31.700 -0.900 0.000 0.788 69 K N -0.360 120.020 120.400 -0.033 0.000 2.217 69 K HA -0.012 4.309 4.320 0.000 0.000 0.202 69 K C 1.656 178.276 176.600 0.033 0.000 1.051 69 K CA 1.275 57.585 56.287 0.039 0.000 0.952 69 K CB -0.101 32.425 32.500 0.045 0.000 0.736 69 K HN 0.274 nan 8.250 nan 0.000 0.453 70 K N -0.012 120.394 120.400 0.010 0.000 2.353 70 K HA 0.070 4.390 4.320 0.000 0.000 0.206 70 K C -0.129 176.476 176.600 0.008 0.000 1.191 70 K CA -0.250 56.043 56.287 0.010 0.000 0.897 70 K CB 0.188 32.690 32.500 0.003 0.000 1.283 70 K HN -0.088 nan 8.250 nan 0.000 0.477 71 D N 2.803 123.209 120.400 0.010 0.000 2.531 71 D HA -0.005 4.636 4.640 0.000 0.000 0.239 71 D C -0.088 176.233 176.300 0.035 0.000 1.144 71 D CA 0.785 54.800 54.000 0.026 0.000 0.869 71 D CB 0.455 41.277 40.800 0.036 0.000 1.160 71 D HN 0.005 nan 8.370 nan 0.000 0.484 72 R N 1.715 122.224 120.500 0.014 0.000 2.532 72 R HA 0.492 4.832 4.340 0.000 0.000 0.272 72 R C -0.381 175.946 176.300 0.044 0.000 1.032 72 R CA -0.699 55.373 56.100 -0.047 0.000 1.089 72 R CB 0.925 31.205 30.300 -0.033 0.000 1.098 72 R HN 0.506 nan 8.270 nan 0.000 0.526 73 Y N -2.613 117.751 120.300 0.107 0.000 2.677 73 Y HA 0.577 5.127 4.550 0.000 0.000 0.334 73 Y C -0.827 175.163 175.900 0.150 0.000 1.154 73 Y CA -1.397 56.766 58.100 0.105 0.000 1.070 73 Y CB 1.248 39.763 38.460 0.091 0.000 1.294 73 Y HN 0.395 nan 8.280 nan 0.000 0.475 74 S N 1.020 116.990 115.700 0.449 0.000 2.473 74 S HA 0.740 5.211 4.470 0.000 0.000 0.307 74 S C -1.628 173.228 174.600 0.427 0.000 1.094 74 S CA -0.448 57.947 58.200 0.325 0.000 1.070 74 S CB 0.143 63.442 63.200 0.165 0.000 1.019 74 S HN 0.872 nan 8.310 nan 0.000 0.480 75 Y N 1.098 121.538 120.300 0.232 0.000 2.588 75 Y HA 0.828 5.379 4.550 0.001 0.000 0.343 75 Y C -0.798 175.197 175.900 0.159 0.000 1.065 75 Y CA -0.981 57.237 58.100 0.197 0.000 1.038 75 Y CB 0.833 39.446 38.460 0.254 0.000 1.297 75 Y HN 0.426 nan 8.280 nan 0.000 0.467 76 S N 1.831 117.611 115.700 0.133 0.000 2.607 76 S HA 0.357 4.828 4.470 0.000 0.000 0.303 76 S C -1.960 172.797 174.600 0.262 0.000 1.086 76 S CA -0.743 57.483 58.200 0.044 0.000 0.995 76 S CB 1.580 64.820 63.200 0.067 0.000 1.084 76 S HN 0.850 nan 8.310 nan 0.000 0.507 77 W N 3.304 124.596 121.300 -0.014 0.000 2.406 77 W HA 0.427 5.087 4.660 0.000 0.000 0.308 77 W C -1.044 175.490 176.519 0.025 0.000 0.965 77 W CA -0.509 56.870 57.345 0.056 0.000 1.589 77 W CB 0.280 29.767 29.460 0.044 0.000 1.417 77 W HN 0.551 nan 8.180 nan 0.000 0.415 78 K N 5.412 125.735 120.400 -0.128 0.000 2.265 78 K HA 0.111 4.431 4.320 0.000 0.000 0.267 78 K C 0.287 176.691 176.600 -0.327 0.000 0.994 78 K CA -0.197 55.986 56.287 -0.174 0.000 0.860 78 K CB 0.755 33.210 32.500 -0.075 0.000 1.099 78 K HN 0.413 nan 8.250 nan 0.000 0.448 79 D N 4.237 124.449 120.400 -0.314 0.000 2.751 79 D HA -0.184 4.456 4.640 0.000 0.000 0.233 79 D C -0.836 175.163 176.300 -0.501 0.000 1.149 79 D CA 1.127 54.943 54.000 -0.307 0.000 0.682 79 D CB -0.439 40.247 40.800 -0.189 0.000 1.068 79 D HN 0.860 nan 8.370 nan 0.000 0.429 80 K N -1.794 118.016 120.400 -0.983 0.000 3.071 80 K HA -0.194 4.127 4.320 0.000 0.000 0.265 80 K C -0.430 175.427 176.600 -1.238 0.000 1.060 80 K CA 1.077 56.416 56.287 -1.580 0.000 0.767 80 K CB -1.778 30.362 32.500 -0.600 0.000 1.241 80 K HN 0.247 nan 8.250 nan 0.000 0.486 81 T N 0.832 114.820 114.554 -0.943 0.000 2.879 81 T HA 0.475 4.826 4.350 0.000 0.000 0.290 81 T C 0.289 174.928 174.700 -0.101 0.000 0.993 81 T CA -0.708 61.170 62.100 -0.371 0.000 0.975 81 T CB 1.479 70.224 68.868 -0.205 0.000 0.981 81 T HN 0.128 nan 8.240 nan 0.000 0.439 82 I N 3.134 123.799 120.570 0.158 0.000 2.556 82 I HA 0.283 4.453 4.170 0.000 0.000 0.284 82 I C -0.325 175.910 176.117 0.197 0.000 1.114 82 I CA -0.243 61.257 61.300 0.334 0.000 1.418 82 I CB 0.731 38.876 38.000 0.242 0.000 1.394 82 I HN 0.231 nan 8.210 nan 0.000 0.552 83 V N 6.291 126.365 119.914 0.267 0.000 2.482 83 V HA 0.214 4.334 4.120 0.000 0.000 0.295 83 V C -0.248 175.972 176.094 0.210 0.000 1.026 83 V CA -0.691 61.708 62.300 0.166 0.000 0.856 83 V CB 1.467 33.356 31.823 0.110 0.000 1.001 83 V HN 0.811 nan 8.190 nan 0.000 0.424 84 c N 3.864 122.541 118.600 0.129 0.000 2.514 84 c HA 0.781 5.351 4.570 0.000 0.000 0.392 84 c C 0.996 175.139 174.090 0.087 0.000 1.294 84 c CA -0.152 56.241 56.329 0.106 0.000 1.957 84 c CB -0.036 42.469 42.510 -0.009 0.000 2.541 84 c HN 1.116 nan 8.230 nan 0.000 0.569 85 G N 3.636 112.501 108.800 0.109 0.000 2.417 85 G HA2 0.647 4.608 3.960 0.000 0.000 0.282 85 G HA3 0.647 4.608 3.960 0.000 0.000 0.282 85 G C -1.295 173.652 174.900 0.078 0.000 1.388 85 G CA -0.314 44.832 45.100 0.078 0.000 1.276 85 G HN 0.906 nan 8.290 nan 0.000 0.602 86 E N 1.505 121.737 120.200 0.054 0.000 2.500 86 E HA 0.083 4.433 4.350 0.000 0.000 0.288 86 E C -0.677 175.943 176.600 0.033 0.000 1.147 86 E CA -0.948 55.483 56.400 0.052 0.000 0.916 86 E CB 0.090 29.837 29.700 0.078 0.000 1.181 86 E HN 0.126 nan 8.360 nan 0.000 0.433 87 N N 1.412 120.130 118.700 0.029 0.000 2.061 87 N HA -0.145 4.595 4.740 0.000 0.000 0.193 87 N C 0.740 176.260 175.510 0.016 0.000 1.030 87 N CA 1.251 54.313 53.050 0.020 0.000 0.856 87 N CB -0.658 37.840 38.487 0.018 0.000 1.023 87 N HN 0.540 nan 8.380 nan 0.000 0.424 91 c N 0.408 118.996 118.600 -0.020 0.000 2.453 91 c HA -0.036 4.534 4.570 0.000 0.000 0.277 91 c C 2.230 176.294 174.090 -0.043 0.000 1.262 91 c CA 0.666 56.977 56.329 -0.031 0.000 1.718 91 c CB -1.244 41.251 42.510 -0.025 0.000 2.031 91 c HN 0.196 nan 8.230 nan 0.000 0.480 92 L N 1.508 122.719 121.223 -0.020 0.000 2.083 92 L HA -0.094 4.246 4.340 0.000 0.000 0.209 92 L C 2.482 179.277 176.870 -0.126 0.000 1.083 92 L CA 2.062 56.891 54.840 -0.019 0.000 0.752 92 L CB -1.641 40.461 42.059 0.071 0.000 0.899 92 L HN 0.434 nan 8.230 nan 0.000 0.433 93 K N 0.511 120.862 120.400 -0.082 0.000 2.057 93 K HA -0.197 4.123 4.320 0.000 0.000 0.207 93 K C 2.009 178.533 176.600 -0.128 0.000 1.049 93 K CA 1.552 57.779 56.287 -0.100 0.000 0.931 93 K CB -0.139 32.334 32.500 -0.045 0.000 0.714 93 K HN 0.280 nan 8.250 nan 0.000 0.440 94 E N -0.316 119.828 120.200 -0.093 0.000 2.028 94 E HA -0.170 4.181 4.350 0.000 0.000 0.191 94 E C 1.892 178.433 176.600 -0.100 0.000 0.988 94 E CA 1.191 57.546 56.400 -0.076 0.000 0.799 94 E CB -0.212 29.458 29.700 -0.051 0.000 0.755 94 E HN 0.270 nan 8.360 nan 0.000 0.447 95 L N 1.004 122.148 121.223 -0.132 0.000 2.013 95 L HA -0.225 4.115 4.340 0.000 0.000 0.212 95 L C 2.440 179.162 176.870 -0.247 0.000 1.073 95 L CA 1.955 56.710 54.840 -0.142 0.000 0.753 95 L CB -1.004 40.981 42.059 -0.124 0.000 0.890 95 L HN 0.295 nan 8.230 nan 0.000 0.432 96 c N -0.138 118.121 118.600 -0.568 0.000 2.425 96 c HA -0.097 4.474 4.570 0.000 0.000 0.277 96 c C 2.681 176.595 174.090 -0.293 0.000 1.280 96 c CA 0.863 56.722 56.329 -0.784 0.000 1.744 96 c CB -1.008 40.985 42.510 -0.862 0.000 1.989 96 c HN 0.636 nan 8.230 nan 0.000 0.491 97 E N -0.115 119.982 120.200 -0.172 0.000 2.150 97 E HA -0.124 4.226 4.350 0.000 0.000 0.193 97 E C 2.276 178.863 176.600 -0.022 0.000 0.985 97 E CA 1.310 57.663 56.400 -0.078 0.000 0.814 97 E CB -0.620 29.048 29.700 -0.054 0.000 0.752 97 E HN 0.757 nan 8.360 nan 0.000 0.466 98 c N 1.367 119.980 118.600 0.021 0.000 2.436 98 c HA -0.128 4.442 4.570 0.000 0.000 0.277 98 c C 2.276 176.477 174.090 0.186 0.000 1.241 98 c CA 0.707 57.107 56.329 0.119 0.000 1.721 98 c CB -0.758 41.878 42.510 0.210 0.000 2.043 98 c HN 0.409 nan 8.230 nan 0.000 0.472 99 D N 0.602 121.122 120.400 0.199 0.000 2.123 99 D HA -0.154 4.487 4.640 0.000 0.000 0.196 99 D C 2.108 178.388 176.300 -0.033 0.000 0.992 99 D CA 1.206 55.295 54.000 0.149 0.000 0.833 99 D CB -0.543 40.374 40.800 0.195 0.000 0.954 99 D HN 0.556 nan 8.370 nan 0.000 0.455 100 K N 0.793 121.159 120.400 -0.056 0.000 2.032 100 K HA -0.156 4.164 4.320 0.000 0.000 0.209 100 K C 2.042 178.608 176.600 -0.056 0.000 1.048 100 K CA 1.526 57.770 56.287 -0.072 0.000 0.927 100 K CB -0.117 32.349 32.500 -0.057 0.000 0.712 100 K HN 0.035 nan 8.250 nan 0.000 0.441 101 A N 0.788 123.587 122.820 -0.035 0.000 1.908 101 A HA -0.142 4.178 4.320 0.000 0.000 0.218 101 A C 2.255 179.796 177.584 -0.072 0.000 1.181 101 A CA 1.812 53.830 52.037 -0.033 0.000 0.627 101 A CB -0.776 18.221 19.000 -0.005 0.000 0.818 101 A HN 0.290 nan 8.150 nan 0.000 0.445 102 V N -0.536 119.303 119.914 -0.125 0.000 2.453 102 V HA -0.032 4.088 4.120 0.000 0.000 0.247 102 V C 2.747 178.680 176.094 -0.268 0.000 1.048 102 V CA 1.931 64.083 62.300 -0.246 0.000 1.049 102 V CB -0.618 30.868 31.823 -0.562 0.000 0.672 102 V HN 0.601 nan 8.190 nan 0.000 0.457 103 A N 0.200 122.876 122.820 -0.239 0.000 1.883 103 A HA -0.194 4.126 4.320 0.000 0.000 0.217 103 A C 2.119 179.618 177.584 -0.142 0.000 1.186 103 A CA 2.330 54.239 52.037 -0.213 0.000 0.624 103 A CB -0.639 18.267 19.000 -0.158 0.000 0.822 103 A HN 0.579 nan 8.150 nan 0.000 0.444 104 I N -1.040 119.477 120.570 -0.088 0.000 2.252 104 I HA -0.275 3.895 4.170 0.000 0.000 0.245 104 I C 2.695 178.777 176.117 -0.058 0.000 1.102 104 I CA 1.178 62.450 61.300 -0.046 0.000 1.385 104 I CB -0.417 37.569 38.000 -0.022 0.000 1.064 104 I HN 0.568 nan 8.210 nan 0.000 0.414 105 c N 1.200 119.753 118.600 -0.079 0.000 2.429 105 c HA -0.143 4.427 4.570 0.000 0.000 0.277 105 c C 2.763 176.802 174.090 -0.085 0.000 1.262 105 c CA 0.822 57.109 56.329 -0.069 0.000 1.733 105 c CB -0.984 41.483 42.510 -0.072 0.000 2.010 105 c HN 0.396 nan 8.230 nan 0.000 0.483 106 L N 0.503 121.632 121.223 -0.157 0.000 2.017 106 L HA -0.145 4.195 4.340 0.000 0.000 0.208 106 L C 2.946 179.771 176.870 -0.076 0.000 1.073 106 L CA 2.105 56.834 54.840 -0.185 0.000 0.745 106 L CB -0.872 40.916 42.059 -0.451 0.000 0.894 106 L HN 0.414 nan 8.230 nan 0.000 0.432 107 R N 0.773 121.230 120.500 -0.071 0.000 2.083 107 R HA -0.208 4.132 4.340 0.000 0.000 0.237 107 R C 1.965 178.264 176.300 -0.002 0.000 1.137 107 R CA 1.865 57.952 56.100 -0.021 0.000 0.951 107 R CB -0.218 30.077 30.300 -0.009 0.000 0.851 107 R HN 0.406 nan 8.270 nan 0.000 0.434 108 E N -0.232 119.964 120.200 -0.007 0.000 2.333 108 E HA -0.119 4.232 4.350 0.000 0.000 0.198 108 E C 0.477 177.087 176.600 0.017 0.000 1.007 108 E CA 0.583 56.986 56.400 0.004 0.000 0.845 108 E CB 0.033 29.732 29.700 -0.001 0.000 0.766 108 E HN 0.448 nan 8.360 nan 0.000 0.507 109 N N 0.170 118.884 118.700 0.024 0.000 2.235 109 N HA 0.118 4.859 4.740 0.000 0.000 0.231 109 N C 1.191 176.754 175.510 0.089 0.000 1.177 109 N CA 0.003 53.083 53.050 0.051 0.000 0.874 109 N CB 0.654 39.170 38.487 0.047 0.000 1.097 109 N HN 0.150 nan 8.380 nan 0.000 0.518 110 L N 0.258 121.525 121.223 0.073 0.000 2.127 110 L HA -0.100 4.240 4.340 0.000 0.000 0.211 110 L C 2.401 179.331 176.870 0.099 0.000 1.089 110 L CA 1.292 56.182 54.840 0.083 0.000 0.757 110 L CB -0.546 41.528 42.059 0.025 0.000 0.899 110 L HN 0.222 nan 8.230 nan 0.000 0.434 111 G N -0.536 108.308 108.800 0.073 0.000 2.475 111 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 111 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 111 G C 1.415 176.367 174.900 0.087 0.000 1.125 111 G CA 1.461 46.601 45.100 0.066 0.000 0.755 111 G HN 0.482 nan 8.290 nan 0.000 0.565 112 T N -3.696 110.924 114.554 0.109 0.000 3.129 112 T HA 0.272 4.623 4.350 0.000 0.000 0.267 112 T C 0.470 175.266 174.700 0.161 0.000 1.018 112 T CA -0.799 61.369 62.100 0.112 0.000 0.903 112 T CB -0.218 68.704 68.868 0.090 0.000 1.067 112 T HN 0.171 nan 8.240 nan 0.000 0.549 113 Y N 3.183 123.523 120.300 0.068 0.000 2.721 113 Y HA 0.307 4.858 4.550 0.001 0.000 0.329 113 Y C 0.084 176.056 175.900 0.120 0.000 1.211 113 Y CA -0.491 57.666 58.100 0.095 0.000 1.512 113 Y CB 0.232 38.699 38.460 0.011 0.000 1.249 113 Y HN 0.239 nan 8.280 nan 0.000 0.549 114 N N 5.431 124.013 118.700 -0.197 0.000 2.564 114 N HA 0.122 4.862 4.740 0.000 0.000 0.248 114 N C 0.475 175.799 175.510 -0.311 0.000 0.986 114 N CA -0.548 52.371 53.050 -0.219 0.000 0.921 114 N CB 0.954 39.209 38.487 -0.387 0.000 1.136 114 N HN 0.755 nan 8.380 nan 0.000 0.509 115 K N 2.307 122.658 120.400 -0.083 0.000 2.362 115 K HA -0.113 4.207 4.320 0.000 0.000 0.202 115 K C 0.657 177.226 176.600 -0.052 0.000 1.045 115 K CA 1.374 57.689 56.287 0.048 0.000 0.936 115 K CB 0.192 32.794 32.500 0.170 0.000 0.747 115 K HN 0.459 nan 8.250 nan 0.000 0.467 116 K N -0.789 119.507 120.400 -0.173 0.000 2.486 116 K HA -0.077 4.244 4.320 0.000 0.000 0.194 116 K C 0.948 177.479 176.600 -0.115 0.000 1.033 116 K CA 0.715 56.912 56.287 -0.151 0.000 1.004 116 K CB 0.144 32.514 32.500 -0.216 0.000 0.798 116 K HN 0.350 nan 8.250 nan 0.000 0.495 117 Y N -0.182 119.933 120.300 -0.308 0.000 2.478 117 Y HA 0.085 4.635 4.550 0.000 0.000 0.261 117 Y C 2.273 177.802 175.900 -0.619 0.000 1.127 117 Y CA -0.536 57.245 58.100 -0.530 0.000 1.288 117 Y CB 0.352 38.204 38.460 -1.013 0.000 1.084 117 Y HN -0.008 nan 8.280 nan 0.000 0.530 118 R N 0.548 120.880 120.500 -0.280 0.000 2.140 118 R HA -0.251 4.089 4.340 0.000 0.000 0.250 118 R C 0.191 176.234 176.300 -0.428 0.000 1.150 118 R CA 2.163 58.123 56.100 -0.234 0.000 0.966 118 R CB -0.279 29.932 30.300 -0.148 0.000 0.869 118 R HN 0.378 nan 8.270 nan 0.000 0.445 119 Y N -1.013 119.314 120.300 0.045 0.000 2.706 119 Y HA 0.176 4.726 4.550 0.000 0.000 0.255 119 Y C -0.187 175.734 175.900 0.035 0.000 1.163 119 Y CA -0.643 57.483 58.100 0.044 0.000 1.174 119 Y CB 0.068 38.543 38.460 0.025 0.000 1.200 119 Y HN 0.135 nan 8.280 nan 0.000 0.544 120 H N 2.034 121.119 119.070 0.026 0.000 3.201 120 H HA -0.083 4.473 4.556 0.000 0.000 0.301 120 H C -0.147 175.176 175.328 -0.009 0.000 0.948 120 H CA 0.757 56.815 56.048 0.017 0.000 1.369 120 H CB 0.706 30.428 29.762 -0.067 0.000 1.293 120 H HN 0.294 nan 8.280 nan 0.000 0.575 121 L N 7.275 128.156 121.223 -0.570 0.000 2.385 121 L HA -0.011 4.329 4.340 0.000 0.000 0.281 121 L C 1.797 178.401 176.870 -0.443 0.000 1.106 121 L CA -0.059 54.470 54.840 -0.518 0.000 0.856 121 L CB 0.484 42.049 42.059 -0.822 0.000 1.186 121 L HN 0.606 nan 8.230 nan 0.000 0.453 122 K N 2.670 122.991 120.400 -0.132 0.000 2.360 122 K HA -0.042 4.278 4.320 0.000 0.000 0.201 122 K C -1.540 175.067 176.600 0.012 0.000 1.046 122 K CA 0.231 56.532 56.287 0.023 0.000 0.945 122 K CB -0.764 31.765 32.500 0.048 0.000 0.750 122 K HN 0.486 nan 8.250 nan 0.000 0.464 126 c N 2.204 120.972 118.600 0.279 0.000 2.520 126 c HA 0.338 4.909 4.570 0.000 0.000 0.376 126 c C 0.836 174.986 174.090 0.100 0.000 1.268 126 c CA -0.154 56.284 56.329 0.181 0.000 2.414 126 c CB 0.928 43.526 42.510 0.147 0.000 2.521 126 c HN 0.207 nan 8.230 nan 0.000 0.618 130 A N 3.502 126.361 122.820 0.064 0.000 2.401 130 A HA 0.304 4.625 4.320 0.000 0.000 0.259 130 A C -0.561 177.092 177.584 0.116 0.000 1.103 130 A CA -0.120 51.980 52.037 0.104 0.000 0.789 130 A CB 0.149 19.263 19.000 0.190 0.000 1.035 130 A HN 0.729 nan 8.150 nan 0.000 0.491 131 D N 2.762 123.227 120.400 0.109 0.000 2.400 131 D HA 0.312 4.952 4.640 0.000 0.000 0.238 131 D C -1.918 174.486 176.300 0.174 0.000 1.157 131 D CA 0.074 54.139 54.000 0.108 0.000 0.889 131 D CB 0.274 41.118 40.800 0.073 0.000 1.199 131 D HN 0.414 nan 8.370 nan 0.000 0.436 132 P HA 0.108 nan 4.420 nan 0.000 0.275 132 P C -0.230 177.122 177.300 0.087 0.000 1.228 132 P CA -0.522 62.626 63.100 0.080 0.000 0.786 132 P CB 0.655 32.383 31.700 0.046 0.000 0.927 133 c N 0.000 118.611 118.600 0.018 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.316 56.329 -0.021 0.000 1.963 133 c CB 0.000 42.445 42.510 -0.108 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568