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 1wz7_1_C DATA FIRST_RESID 2 DATA SEQUENCE SHTILLVQPT KRPEGRTYAD YESVNECXEG VCKXYEEHLK RXNPXXXSIT DATA SEQUENCE YDISQLFDFI DDLADLSCLV YRADTQTYQP YNKDWIKEKI YVLLRRQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.772 174.600 0.287 0.000 1.055 2 S CA 0.000 58.328 58.200 0.213 0.000 1.107 2 S CB 0.000 63.299 63.200 0.165 0.000 0.593 3 H N 1.755 120.961 119.070 0.227 0.000 2.886 3 H HA 0.314 4.869 4.556 -0.001 0.000 0.329 3 H C -0.804 174.725 175.328 0.334 0.000 1.044 3 H CA 0.649 56.842 56.048 0.242 0.000 1.456 3 H CB 0.437 30.309 29.762 0.183 0.000 1.464 3 H HN 0.497 nan 8.280 nan 0.000 0.573 4 T N 7.235 121.805 114.554 0.027 0.000 2.848 4 T HA 0.353 4.703 4.350 -0.001 0.000 0.285 4 T C 0.131 174.816 174.700 -0.025 0.000 0.995 4 T CA -0.660 61.474 62.100 0.056 0.000 0.970 4 T CB 1.093 70.059 68.868 0.163 0.000 0.976 4 T HN 0.466 nan 8.240 nan 0.000 0.441 5 I N 3.424 123.967 120.570 -0.046 0.000 2.354 5 I HA 0.392 4.562 4.170 -0.001 0.000 0.292 5 I C -0.707 175.459 176.117 0.081 0.000 0.989 5 I CA -0.986 60.302 61.300 -0.020 0.000 1.188 5 I CB 1.519 39.382 38.000 -0.228 0.000 1.342 5 I HN 0.326 nan 8.210 nan 0.000 0.457 6 L N 8.233 129.581 121.223 0.209 0.000 2.275 6 L HA 0.504 4.844 4.340 -0.001 0.000 0.288 6 L C -0.946 176.027 176.870 0.171 0.000 1.046 6 L CA -0.054 54.895 54.840 0.183 0.000 0.805 6 L CB 0.938 43.146 42.059 0.248 0.000 1.193 6 L HN 0.439 nan 8.230 nan 0.000 0.426 7 L N 6.293 127.577 121.223 0.103 0.000 2.298 7 L HA 0.536 4.876 4.340 -0.001 0.000 0.284 7 L C -0.874 176.037 176.870 0.069 0.000 1.013 7 L CA -0.794 54.100 54.840 0.090 0.000 0.824 7 L CB 1.725 43.800 42.059 0.028 0.000 1.221 7 L HN 0.309 nan 8.230 nan 0.000 0.418 8 V N 3.563 123.525 119.914 0.080 0.000 2.357 8 V HA 0.280 4.400 4.120 -0.001 0.000 0.284 8 V C -0.092 176.017 176.094 0.026 0.000 1.018 8 V CA -0.465 61.862 62.300 0.044 0.000 0.841 8 V CB 1.528 33.389 31.823 0.062 0.000 0.991 8 V HN 0.747 nan 8.190 nan 0.000 0.437 9 Q N 6.477 126.275 119.800 -0.004 0.000 2.508 9 Q HA 0.332 4.671 4.340 -0.001 0.000 0.247 9 Q C -2.141 173.841 176.000 -0.030 0.000 1.047 9 Q CA -1.815 53.982 55.803 -0.009 0.000 0.783 9 Q CB 2.370 31.100 28.738 -0.014 0.000 1.172 9 Q HN 0.432 nan 8.270 nan 0.000 0.515 10 P HA -0.157 nan 4.420 nan 0.000 0.213 10 P C 0.614 177.895 177.300 -0.031 0.000 1.170 10 P CA 1.456 64.537 63.100 -0.032 0.000 0.898 10 P CB 0.248 31.945 31.700 -0.004 0.000 0.787 11 T N -3.861 110.684 114.554 -0.016 0.000 2.780 11 T HA 0.355 4.705 4.350 -0.001 0.000 0.263 11 T C 1.324 176.016 174.700 -0.014 0.000 0.993 11 T CA -0.411 61.680 62.100 -0.014 0.000 1.010 11 T CB 0.439 69.304 68.868 -0.004 0.000 1.642 11 T HN -0.327 nan 8.240 nan 0.000 0.587 12 K N 0.275 120.669 120.400 -0.010 0.000 2.032 12 K HA 0.088 4.408 4.320 -0.001 0.000 0.209 12 K C 1.086 177.680 176.600 -0.009 0.000 1.048 12 K CA 1.538 57.819 56.287 -0.010 0.000 0.927 12 K CB -0.017 32.479 32.500 -0.008 0.000 0.712 12 K HN 0.472 nan 8.250 nan 0.000 0.441 13 R N -2.269 118.227 120.500 -0.005 0.000 3.317 13 R HA 0.317 4.656 4.340 -0.001 0.000 0.259 13 R C -2.665 173.635 176.300 0.000 0.000 1.143 13 R CA -1.984 54.114 56.100 -0.004 0.000 0.969 13 R CB -0.374 29.924 30.300 -0.004 0.000 1.465 13 R HN -0.221 nan 8.270 nan 0.000 0.430 14 P HA -0.163 nan 4.420 nan 0.000 0.255 14 P C -0.368 176.937 177.300 0.008 0.000 1.123 14 P CA 1.354 64.458 63.100 0.006 0.000 0.766 14 P CB 0.141 31.844 31.700 0.005 0.000 0.705 15 E N 1.834 122.041 120.200 0.012 0.000 1.616 15 E HA 0.283 4.632 4.350 -0.001 0.000 0.166 15 E C 0.761 177.371 176.600 0.017 0.000 1.791 15 E CA -0.862 55.545 56.400 0.012 0.000 1.091 15 E CB -0.275 29.431 29.700 0.009 0.000 1.718 15 E HN 0.113 nan 8.360 nan 0.000 0.657 16 G N 0.758 109.568 108.800 0.018 0.000 3.262 16 G HA2 -0.004 3.956 3.960 -0.001 0.000 0.222 16 G HA3 -0.004 3.956 3.960 -0.001 0.000 0.222 16 G C -0.051 174.864 174.900 0.026 0.000 1.269 16 G CA -0.245 44.868 45.100 0.022 0.000 1.032 16 G HN 0.080 nan 8.290 nan 0.000 0.502 17 R N 0.992 121.509 120.500 0.029 0.000 2.507 17 R HA 0.148 4.487 4.340 -0.001 0.000 0.341 17 R C 0.079 176.416 176.300 0.063 0.000 0.960 17 R CA 0.291 56.416 56.100 0.042 0.000 1.032 17 R CB 0.127 30.451 30.300 0.039 0.000 0.933 17 R HN 0.170 nan 8.270 nan 0.000 0.418 18 T N 2.663 117.256 114.554 0.066 0.000 2.924 18 T HA 0.598 4.948 4.350 -0.001 0.000 0.291 18 T C -1.253 173.521 174.700 0.124 0.000 1.045 18 T CA -0.707 61.423 62.100 0.051 0.000 1.015 18 T CB 0.926 69.791 68.868 -0.004 0.000 1.103 18 T HN 0.490 nan 8.240 nan 0.000 0.496 19 Y N 0.076 120.390 120.300 0.023 0.000 2.609 19 Y HA 0.885 5.435 4.550 -0.001 0.000 0.342 19 Y C -0.966 174.957 175.900 0.040 0.000 1.058 19 Y CA -1.520 56.599 58.100 0.032 0.000 1.055 19 Y CB 1.165 39.625 38.460 0.000 0.000 1.292 19 Y HN 0.802 nan 8.280 nan 0.000 0.476 20 A N 1.409 124.366 122.820 0.228 0.000 2.486 20 A HA 0.535 4.855 4.320 -0.001 0.000 0.300 20 A C -1.869 175.808 177.584 0.155 0.000 1.048 20 A CA -0.871 51.207 52.037 0.069 0.000 0.696 20 A CB 1.220 20.258 19.000 0.064 0.000 1.278 20 A HN 0.757 nan 8.150 nan 0.000 0.405 21 D N 1.061 121.461 120.400 0.001 0.000 2.198 21 D HA 0.538 5.178 4.640 -0.001 0.000 0.245 21 D C -1.207 175.026 176.300 -0.111 0.000 1.079 21 D CA 0.794 54.852 54.000 0.096 0.000 0.854 21 D CB 1.155 42.126 40.800 0.285 0.000 1.148 21 D HN 0.448 nan 8.370 nan 0.000 0.456 22 Y N 0.427 120.824 120.300 0.162 0.000 2.536 22 Y HA 0.111 4.661 4.550 -0.001 0.000 0.347 22 Y C 1.323 177.385 175.900 0.270 0.000 1.000 22 Y CA -0.844 57.364 58.100 0.179 0.000 1.051 22 Y CB 1.556 40.093 38.460 0.129 0.000 1.259 22 Y HN 0.139 nan 8.280 nan 0.000 0.468 23 E N 0.782 121.203 120.200 0.369 0.000 2.077 23 E HA -0.066 4.284 4.350 -0.001 0.000 0.193 23 E C 0.267 177.032 176.600 0.275 0.000 0.989 23 E CA 1.420 57.992 56.400 0.287 0.000 0.800 23 E CB 0.070 29.885 29.700 0.191 0.000 0.746 23 E HN 0.536 nan 8.360 nan 0.000 0.452 24 S N -2.181 113.672 115.700 0.254 0.000 2.776 24 S HA 0.310 4.780 4.470 -0.001 0.000 0.292 24 S C 1.138 175.843 174.600 0.175 0.000 1.187 24 S CA -0.297 58.024 58.200 0.202 0.000 0.834 24 S CB 0.995 64.288 63.200 0.154 0.000 1.199 24 S HN -0.020 nan 8.310 nan 0.000 0.514 25 V N 0.050 120.058 119.914 0.156 0.000 2.261 25 V HA -0.096 4.024 4.120 -0.001 0.000 0.246 25 V C 1.949 178.092 176.094 0.082 0.000 1.047 25 V CA 2.297 64.686 62.300 0.148 0.000 1.015 25 V CB -1.928 30.013 31.823 0.196 0.000 0.642 25 V HN 0.792 nan 8.190 nan 0.000 0.446 26 N N 0.666 119.410 118.700 0.074 0.000 2.149 26 N HA -0.186 4.554 4.740 -0.001 0.000 0.188 26 N C 1.939 177.468 175.510 0.031 0.000 1.019 26 N CA 1.849 54.925 53.050 0.044 0.000 0.857 26 N CB -0.411 38.105 38.487 0.049 0.000 0.997 26 N HN 0.786 nan 8.380 nan 0.000 0.426 27 E N -0.301 119.939 120.200 0.067 0.000 2.150 27 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 27 E C 0.574 177.111 176.600 -0.105 0.000 0.985 27 E CA 0.320 56.782 56.400 0.104 0.000 0.814 27 E CB 0.069 29.913 29.700 0.240 0.000 0.752 27 E HN 0.331 nan 8.360 nan 0.000 0.466 31 G N 1.269 110.069 108.800 -0.001 0.000 2.403 31 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.216 31 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.216 31 G C 1.483 176.455 174.900 0.120 0.000 1.154 31 G CA 1.222 46.392 45.100 0.117 0.000 0.784 31 G HN 0.118 nan 8.290 nan 0.000 0.538 32 V N 0.781 120.729 119.914 0.056 0.000 2.270 32 V HA -0.213 3.907 4.120 -0.001 0.000 0.245 32 V C 3.048 179.254 176.094 0.187 0.000 1.043 32 V CA 1.835 64.217 62.300 0.136 0.000 1.014 32 V CB -0.784 31.100 31.823 0.102 0.000 0.645 32 V HN 0.486 nan 8.190 nan 0.000 0.447 33 C N -0.781 118.619 119.300 0.166 0.000 2.403 33 C HA -0.109 4.350 4.460 -0.001 0.000 0.279 33 C C 1.803 176.898 174.990 0.175 0.000 1.269 33 C CA 0.354 59.496 59.018 0.207 0.000 1.774 33 C CB -1.011 26.860 27.740 0.218 0.000 1.993 33 C HN 0.448 nan 8.230 nan 0.000 0.496 37 E N 1.513 121.521 120.200 -0.320 0.000 2.048 37 E HA -0.184 4.166 4.350 -0.001 0.000 0.202 37 E C 1.837 178.292 176.600 -0.241 0.000 1.021 37 E CA 2.407 58.645 56.400 -0.271 0.000 0.825 37 E CB -0.031 29.641 29.700 -0.048 0.000 0.756 37 E HN 0.547 nan 8.360 nan 0.000 0.454 38 E N -0.450 119.668 120.200 -0.136 0.000 2.023 38 E HA -0.266 4.084 4.350 -0.001 0.000 0.196 38 E C 2.192 178.716 176.600 -0.126 0.000 1.003 38 E CA 1.703 58.050 56.400 -0.089 0.000 0.809 38 E CB -0.881 28.807 29.700 -0.020 0.000 0.755 38 E HN 0.493 nan 8.360 nan 0.000 0.449 39 H N 1.243 120.164 119.070 -0.249 0.000 2.292 39 H HA -0.148 4.407 4.556 -0.001 0.000 0.292 39 H C 2.246 177.423 175.328 -0.251 0.000 1.100 39 H CA 2.085 57.986 56.048 -0.245 0.000 1.238 39 H CB -0.508 28.988 29.762 -0.443 0.000 1.355 39 H HN 0.046 nan 8.280 nan 0.000 0.484 40 L N 0.138 121.040 121.223 -0.534 0.000 1.943 40 L HA -0.253 4.087 4.340 -0.001 0.000 0.215 40 L C 2.736 179.408 176.870 -0.329 0.000 1.074 40 L CA 1.895 56.428 54.840 -0.510 0.000 0.759 40 L CB -0.471 41.254 42.059 -0.557 0.000 0.888 40 L HN 0.354 nan 8.230 nan 0.000 0.433 41 K N 0.301 120.556 120.400 -0.240 0.000 1.988 41 K HA -0.178 4.141 4.320 -0.001 0.000 0.221 41 K C 1.236 177.750 176.600 -0.142 0.000 1.053 41 K CA 1.162 57.358 56.287 -0.153 0.000 0.959 41 K CB -0.764 31.670 32.500 -0.111 0.000 0.728 41 K HN 0.303 nan 8.250 nan 0.000 0.447 50 I N 2.357 122.930 120.570 0.004 0.000 2.499 50 I HA 0.334 4.504 4.170 -0.001 0.000 0.288 50 I C 0.409 176.569 176.117 0.072 0.000 1.048 50 I CA -0.663 60.653 61.300 0.026 0.000 1.062 50 I CB 2.070 40.077 38.000 0.012 0.000 1.238 50 I HN 0.672 nan 8.210 nan 0.000 0.426 51 T N 5.783 120.351 114.554 0.024 0.000 2.930 51 T HA 0.340 4.689 4.350 -0.001 0.000 0.306 51 T C -0.937 173.822 174.700 0.098 0.000 1.045 51 T CA 0.473 62.556 62.100 -0.028 0.000 1.134 51 T CB 0.215 69.063 68.868 -0.034 0.000 0.961 51 T HN 0.518 nan 8.240 nan 0.000 0.545 52 Y N 1.218 121.541 120.300 0.039 0.000 2.565 52 Y HA 0.568 5.118 4.550 -0.000 0.000 0.330 52 Y C -1.070 174.860 175.900 0.050 0.000 1.150 52 Y CA -1.837 56.315 58.100 0.086 0.000 1.055 52 Y CB 0.282 38.876 38.460 0.223 0.000 1.337 52 Y HN 0.729 nan 8.280 nan 0.000 0.457 53 D N 2.158 122.708 120.400 0.250 0.000 2.440 53 D HA 0.286 4.926 4.640 -0.001 0.000 0.258 53 D C 0.823 177.191 176.300 0.114 0.000 1.092 53 D CA -0.814 53.245 54.000 0.098 0.000 1.016 53 D CB 1.462 42.265 40.800 0.006 0.000 1.141 53 D HN 0.775 nan 8.370 nan 0.000 0.552 54 I N -0.178 120.343 120.570 -0.081 0.000 2.454 54 I HA -0.244 3.925 4.170 -0.001 0.000 0.254 54 I C 1.864 177.608 176.117 -0.622 0.000 1.156 54 I CA 1.056 62.164 61.300 -0.319 0.000 1.433 54 I CB -0.026 37.714 38.000 -0.433 0.000 1.082 54 I HN 0.500 nan 8.210 nan 0.000 0.432 55 S N 0.353 115.835 115.700 -0.363 0.000 2.383 55 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 55 S C 1.900 176.425 174.600 -0.125 0.000 1.026 55 S CA 1.506 59.547 58.200 -0.265 0.000 0.981 55 S CB -0.173 62.965 63.200 -0.103 0.000 0.818 55 S HN 0.605 nan 8.310 nan 0.000 0.472 56 Q N 0.282 120.039 119.800 -0.072 0.000 2.172 56 Q HA 0.069 4.409 4.340 -0.001 0.000 0.200 56 Q C 2.211 178.038 176.000 -0.288 0.000 0.964 56 Q CA 0.956 56.733 55.803 -0.043 0.000 0.855 56 Q CB -0.241 28.561 28.738 0.107 0.000 0.918 56 Q HN 0.477 nan 8.270 nan 0.000 0.444 57 L N 0.006 120.998 121.223 -0.384 0.000 2.017 57 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 57 L C 1.796 178.629 176.870 -0.061 0.000 1.073 57 L CA 1.731 56.205 54.840 -0.609 0.000 0.745 57 L CB -0.371 41.575 42.059 -0.189 0.000 0.894 57 L HN 0.205 nan 8.230 nan 0.000 0.432 58 F N 1.035 120.885 119.950 -0.166 0.000 2.171 58 F HA -0.190 4.337 4.527 -0.000 0.000 0.300 58 F C 2.493 178.228 175.800 -0.109 0.000 1.090 58 F CA 0.860 58.799 58.000 -0.102 0.000 1.293 58 F CB -1.208 37.765 39.000 -0.045 0.000 1.013 58 F HN 0.227 nan 8.300 nan 0.000 0.486 59 D N -0.361 120.100 120.400 0.102 0.000 2.123 59 D HA -0.222 4.418 4.640 -0.001 0.000 0.196 59 D C 2.181 178.487 176.300 0.010 0.000 0.992 59 D CA 1.060 55.090 54.000 0.050 0.000 0.833 59 D CB -0.760 40.076 40.800 0.060 0.000 0.954 59 D HN 0.261 nan 8.370 nan 0.000 0.455 60 F N 1.389 121.235 119.950 -0.172 0.000 2.134 60 F HA -0.107 4.420 4.527 -0.000 0.000 0.299 60 F C 2.123 177.829 175.800 -0.158 0.000 1.097 60 F CA 1.008 58.888 58.000 -0.201 0.000 1.264 60 F CB -0.353 38.434 39.000 -0.354 0.000 1.001 60 F HN -0.122 nan 8.300 nan 0.000 0.479 61 I N 0.362 120.710 120.570 -0.369 0.000 2.286 61 I HA -0.275 3.894 4.170 -0.001 0.000 0.248 61 I C 1.543 177.450 176.117 -0.350 0.000 1.115 61 I CA 1.490 62.535 61.300 -0.425 0.000 1.392 61 I CB -0.600 37.267 38.000 -0.222 0.000 1.065 61 I HN 0.055 nan 8.210 nan 0.000 0.418 62 D N 0.609 120.877 120.400 -0.219 0.000 2.371 62 D HA -0.116 4.524 4.640 -0.001 0.000 0.221 62 D C 1.362 177.568 176.300 -0.157 0.000 0.986 62 D CA 0.755 54.663 54.000 -0.153 0.000 0.899 62 D CB -0.267 40.488 40.800 -0.075 0.000 0.902 62 D HN 0.313 nan 8.370 nan 0.000 0.530 63 D N -0.153 120.108 120.400 -0.231 0.000 2.317 63 D HA 0.020 4.660 4.640 -0.001 0.000 0.211 63 D C 0.619 176.802 176.300 -0.195 0.000 0.966 63 D CA 0.218 54.110 54.000 -0.181 0.000 0.876 63 D CB 0.348 41.041 40.800 -0.179 0.000 0.927 63 D HN 0.235 nan 8.370 nan 0.000 0.519 64 L N 0.320 121.382 121.223 -0.267 0.000 2.326 64 L HA 0.332 4.672 4.340 -0.001 0.000 0.278 64 L C 1.617 178.410 176.870 -0.129 0.000 1.092 64 L CA -0.634 54.082 54.840 -0.205 0.000 0.810 64 L CB 1.477 43.379 42.059 -0.261 0.000 1.153 64 L HN -0.182 nan 8.230 nan 0.000 0.439 65 A N 1.668 124.436 122.820 -0.087 0.000 1.948 65 A HA -0.143 4.177 4.320 -0.001 0.000 0.220 65 A C 0.535 178.082 177.584 -0.061 0.000 1.177 65 A CA 1.759 53.759 52.037 -0.061 0.000 0.636 65 A CB -0.288 18.688 19.000 -0.041 0.000 0.815 65 A HN 0.823 nan 8.150 nan 0.000 0.449 66 D N -3.626 116.734 120.400 -0.067 0.000 2.706 66 D HA 0.505 5.145 4.640 -0.001 0.000 0.227 66 D C -1.821 174.445 176.300 -0.056 0.000 1.233 66 D CA -0.381 53.585 54.000 -0.058 0.000 0.768 66 D CB 1.159 41.937 40.800 -0.037 0.000 1.490 66 D HN 0.120 nan 8.370 nan 0.000 0.458 67 L N 2.395 123.588 121.223 -0.049 0.000 2.470 67 L HA 0.828 5.167 4.340 -0.001 0.000 0.268 67 L C -1.298 175.573 176.870 0.003 0.000 0.964 67 L CA -0.013 54.809 54.840 -0.030 0.000 0.839 67 L CB 1.619 43.642 42.059 -0.061 0.000 1.276 67 L HN 0.575 nan 8.230 nan 0.000 0.403 68 S N 2.904 118.619 115.700 0.024 0.000 2.625 68 S HA 0.900 5.369 4.470 -0.001 0.000 0.271 68 S C -0.745 173.885 174.600 0.050 0.000 1.161 68 S CA -0.390 57.836 58.200 0.042 0.000 0.820 68 S CB 1.256 64.461 63.200 0.009 0.000 1.137 68 S HN 1.288 nan 8.310 nan 0.000 0.470 69 C N 0.334 119.667 119.300 0.055 0.000 2.994 69 C HA 0.891 5.351 4.460 -0.001 0.000 0.304 69 C C -1.262 173.726 174.990 -0.002 0.000 1.273 69 C CA -0.985 58.065 59.018 0.052 0.000 1.537 69 C CB -0.063 27.747 27.740 0.117 0.000 2.001 69 C HN 0.942 nan 8.230 nan 0.000 0.471 70 L N 2.392 123.616 121.223 0.002 0.000 2.356 70 L HA 0.718 5.058 4.340 -0.001 0.000 0.277 70 L C -0.543 176.445 176.870 0.197 0.000 0.996 70 L CA -0.477 54.375 54.840 0.019 0.000 0.822 70 L CB 1.836 43.834 42.059 -0.102 0.000 1.256 70 L HN 0.667 nan 8.230 nan 0.000 0.413 71 V N 2.518 122.545 119.914 0.188 0.000 2.417 71 V HA 0.262 4.382 4.120 -0.001 0.000 0.291 71 V C -0.530 175.640 176.094 0.127 0.000 1.024 71 V CA -0.782 61.646 62.300 0.213 0.000 0.861 71 V CB 1.470 33.414 31.823 0.202 0.000 0.985 71 V HN 0.451 nan 8.190 nan 0.000 0.436 72 Y N 5.630 125.876 120.300 -0.091 0.000 2.511 72 Y HA 0.404 4.953 4.550 -0.001 0.000 0.332 72 Y C 0.509 176.282 175.900 -0.212 0.000 1.177 72 Y CA -0.176 57.645 58.100 -0.464 0.000 1.422 72 Y CB 0.445 38.635 38.460 -0.451 0.000 1.271 72 Y HN 0.563 nan 8.280 nan 0.000 0.550 73 R N 4.545 124.434 120.500 -1.018 0.000 2.513 73 R HA 0.554 4.893 4.340 -0.001 0.000 0.301 73 R C 0.433 176.212 176.300 -0.869 0.000 0.968 73 R CA -0.123 55.556 56.100 -0.701 0.000 0.872 73 R CB 1.655 31.729 30.300 -0.377 0.000 1.177 73 R HN 0.850 nan 8.270 nan 0.000 0.444 74 A N 2.907 125.402 122.820 -0.542 0.000 1.855 74 A HA -0.186 4.134 4.320 -0.001 0.000 0.215 74 A C 1.471 178.939 177.584 -0.193 0.000 1.191 74 A CA 1.715 53.563 52.037 -0.315 0.000 0.613 74 A CB -0.324 18.599 19.000 -0.127 0.000 0.829 74 A HN 0.917 nan 8.150 nan 0.000 0.442 75 D N -0.135 120.174 120.400 -0.152 0.000 2.369 75 D HA -0.184 4.456 4.640 -0.001 0.000 0.213 75 D C 1.182 177.423 176.300 -0.098 0.000 0.982 75 D CA 1.957 55.897 54.000 -0.099 0.000 0.931 75 D CB -0.704 40.047 40.800 -0.083 0.000 0.889 75 D HN 0.562 nan 8.370 nan 0.000 0.487 76 T N -5.521 108.948 114.554 -0.142 0.000 3.191 76 T HA 0.133 4.482 4.350 -0.001 0.000 0.285 76 T C 0.293 174.935 174.700 -0.098 0.000 0.887 76 T CA -0.162 61.874 62.100 -0.105 0.000 0.881 76 T CB 0.129 68.934 68.868 -0.105 0.000 1.217 76 T HN 0.039 nan 8.240 nan 0.000 0.591 77 Q N 2.042 121.735 119.800 -0.179 0.000 2.468 77 Q HA -0.148 4.191 4.340 -0.001 0.000 0.289 77 Q C 0.146 176.185 176.000 0.066 0.000 1.299 77 Q CA 1.235 57.025 55.803 -0.021 0.000 0.838 77 Q CB -2.783 26.039 28.738 0.140 0.000 1.195 77 Q HN 0.927 nan 8.270 nan 0.000 0.456 78 T N -4.570 109.883 114.554 -0.168 0.000 2.887 78 T HA 0.708 5.057 4.350 -0.001 0.000 0.292 78 T C -0.733 173.877 174.700 -0.150 0.000 1.087 78 T CA -0.891 61.185 62.100 -0.040 0.000 1.009 78 T CB 1.231 70.080 68.868 -0.031 0.000 1.203 78 T HN 0.152 nan 8.240 nan 0.000 0.518 79 Y N 0.892 121.203 120.300 0.018 0.000 2.328 79 Y HA 0.528 5.078 4.550 -0.001 0.000 0.337 79 Y C 0.479 176.292 175.900 -0.144 0.000 1.008 79 Y CA -0.617 57.470 58.100 -0.021 0.000 1.129 79 Y CB 1.780 40.243 38.460 0.004 0.000 1.185 79 Y HN 0.653 nan 8.280 nan 0.000 0.476 80 Q N 7.015 126.758 119.800 -0.095 0.000 2.296 80 Q HA 0.330 4.670 4.340 -0.001 0.000 0.257 80 Q C -2.814 172.878 176.000 -0.513 0.000 0.942 80 Q CA -2.376 53.225 55.803 -0.337 0.000 0.939 80 Q CB 1.107 29.583 28.738 -0.436 0.000 1.198 80 Q HN 0.267 nan 8.270 nan 0.000 0.429 81 P HA 0.139 nan 4.420 nan 0.000 0.286 81 P C -1.420 175.491 177.300 -0.648 0.000 1.269 81 P CA -0.152 62.687 63.100 -0.435 0.000 0.787 81 P CB 0.449 32.004 31.700 -0.242 0.000 0.920 82 Y N 2.037 122.135 120.300 -0.337 0.000 2.376 82 Y HA 0.252 4.802 4.550 -0.000 0.000 0.340 82 Y C 1.137 176.941 175.900 -0.160 0.000 0.965 82 Y CA -0.952 56.868 58.100 -0.466 0.000 1.078 82 Y CB 1.697 39.474 38.460 -1.139 0.000 1.193 82 Y HN 0.386 nan 8.280 nan 0.000 0.452 83 N N 1.808 120.586 118.700 0.131 0.000 2.408 83 N HA 0.078 4.818 4.740 -0.001 0.000 0.260 83 N C 0.852 176.453 175.510 0.152 0.000 1.242 83 N CA -0.613 52.504 53.050 0.111 0.000 0.959 83 N CB 0.685 39.218 38.487 0.078 0.000 1.201 83 N HN 0.721 nan 8.380 nan 0.000 0.511 84 K N -0.328 120.108 120.400 0.060 0.000 2.074 84 K HA -0.249 4.071 4.320 -0.001 0.000 0.209 84 K C 0.295 176.886 176.600 -0.014 0.000 1.048 84 K CA 1.774 58.066 56.287 0.009 0.000 0.926 84 K CB -0.366 32.102 32.500 -0.054 0.000 0.713 84 K HN 0.516 nan 8.250 nan 0.000 0.444 85 D N 0.437 120.839 120.400 0.003 0.000 2.123 85 D HA -0.211 4.429 4.640 -0.001 0.000 0.196 85 D C 1.676 177.982 176.300 0.010 0.000 0.992 85 D CA 1.355 55.338 54.000 -0.029 0.000 0.833 85 D CB -0.419 40.383 40.800 0.003 0.000 0.954 85 D HN 0.518 nan 8.370 nan 0.000 0.455 86 W N 1.644 122.899 121.300 -0.075 0.000 2.388 86 W HA -0.055 4.604 4.660 -0.000 0.000 0.294 86 W C 2.116 178.561 176.519 -0.123 0.000 1.212 86 W CA 0.788 58.083 57.345 -0.084 0.000 1.271 86 W CB -0.209 29.236 29.460 -0.025 0.000 1.126 86 W HN -0.156 nan 8.180 nan 0.000 0.535 87 I N 0.745 121.426 120.570 0.184 0.000 2.252 87 I HA -0.312 3.858 4.170 -0.001 0.000 0.245 87 I C 2.398 178.395 176.117 -0.200 0.000 1.102 87 I CA 1.494 62.808 61.300 0.024 0.000 1.385 87 I CB -0.590 37.471 38.000 0.100 0.000 1.064 87 I HN -0.099 nan 8.210 nan 0.000 0.414 88 K N 0.505 120.732 120.400 -0.288 0.000 2.009 88 K HA -0.209 4.111 4.320 -0.001 0.000 0.210 88 K C 2.126 178.593 176.600 -0.222 0.000 1.049 88 K CA 1.416 57.389 56.287 -0.523 0.000 0.929 88 K CB -0.175 31.865 32.500 -0.766 0.000 0.714 88 K HN 0.248 nan 8.250 nan 0.000 0.440 89 E N 1.037 121.083 120.200 -0.257 0.000 2.038 89 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 89 E C 2.027 178.477 176.600 -0.250 0.000 1.000 89 E CA 1.375 57.631 56.400 -0.240 0.000 0.803 89 E CB -0.123 29.368 29.700 -0.349 0.000 0.750 89 E HN 0.133 nan 8.360 nan 0.000 0.448 90 K N 0.935 121.013 120.400 -0.536 0.000 2.044 90 K HA -0.134 4.186 4.320 -0.001 0.000 0.210 90 K C 2.163 178.644 176.600 -0.198 0.000 1.049 90 K CA 1.254 57.216 56.287 -0.543 0.000 0.927 90 K CB -0.347 31.613 32.500 -0.901 0.000 0.713 90 K HN 0.072 nan 8.250 nan 0.000 0.443 91 I N -0.312 120.205 120.570 -0.088 0.000 2.179 91 I HA -0.282 3.888 4.170 -0.001 0.000 0.242 91 I C 2.186 178.398 176.117 0.159 0.000 1.088 91 I CA 1.444 62.785 61.300 0.067 0.000 1.357 91 I CB -0.466 37.633 38.000 0.166 0.000 1.051 91 I HN 0.260 nan 8.210 nan 0.000 0.409 92 Y N 1.782 122.157 120.300 0.126 0.000 2.070 92 Y HA -0.302 4.248 4.550 -0.000 0.000 0.280 92 Y C 2.593 178.497 175.900 0.007 0.000 1.148 92 Y CA 2.089 60.258 58.100 0.115 0.000 1.125 92 Y CB -0.486 38.072 38.460 0.163 0.000 0.975 92 Y HN -0.164 nan 8.280 nan 0.000 0.492 93 V N 1.645 121.742 119.914 0.304 0.000 2.278 93 V HA -0.345 3.775 4.120 -0.001 0.000 0.251 93 V C 2.423 178.508 176.094 -0.014 0.000 1.062 93 V CA 2.194 64.577 62.300 0.139 0.000 1.038 93 V CB -1.049 30.807 31.823 0.055 0.000 0.646 93 V HN 0.706 nan 8.190 nan 0.000 0.447 94 L N -1.303 119.904 121.223 -0.028 0.000 2.354 94 L HA 0.132 4.472 4.340 -0.001 0.000 0.212 94 L C 2.145 178.985 176.870 -0.051 0.000 1.091 94 L CA 1.545 56.362 54.840 -0.039 0.000 0.828 94 L CB -1.514 40.527 42.059 -0.029 0.000 0.973 94 L HN 0.320 nan 8.230 nan 0.000 0.461 95 L N 1.569 122.761 121.223 -0.052 0.000 2.456 95 L HA -0.070 4.270 4.340 -0.001 0.000 0.224 95 L C 2.866 179.660 176.870 -0.127 0.000 1.148 95 L CA 1.493 56.298 54.840 -0.059 0.000 0.825 95 L CB -0.588 41.459 42.059 -0.020 0.000 0.937 95 L HN 0.530 nan 8.230 nan 0.000 0.450 96 R N 0.043 120.430 120.500 -0.188 0.000 2.087 96 R HA 0.048 4.388 4.340 -0.001 0.000 0.216 96 R C 1.166 177.383 176.300 -0.137 0.000 1.114 96 R CA 0.256 56.219 56.100 -0.228 0.000 1.002 96 R CB -0.688 29.378 30.300 -0.390 0.000 0.903 96 R HN 0.343 nan 8.270 nan 0.000 0.445 97 R N 2.565 123.003 120.500 -0.102 0.000 4.886 97 R HA 0.094 4.434 4.340 -0.001 0.000 0.181 97 R C -0.637 175.632 176.300 -0.051 0.000 1.989 97 R CA -0.156 55.906 56.100 -0.064 0.000 1.623 97 R CB -0.268 30.006 30.300 -0.044 0.000 1.383 97 R HN 0.246 nan 8.270 nan 0.000 0.847 98 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 98 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 98 Q CA 0.000 55.776 55.803 -0.046 0.000 1.022 98 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 98 Q HN 0.000 nan 8.270 nan 0.000 0.481