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 2x9r_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.003 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 K N 1.006 121.401 120.400 -0.008 0.000 2.367 3 K HA 0.084 4.404 4.320 0.000 0.000 0.275 3 K C 0.500 177.110 176.600 0.016 0.000 1.125 3 K CA 0.021 56.300 56.287 -0.013 0.000 1.133 3 K CB 0.213 32.701 32.500 -0.020 0.000 0.875 3 K HN 0.273 nan 8.250 nan 0.000 0.467 4 K N 2.185 122.606 120.400 0.035 0.000 2.469 4 K HA 0.025 4.345 4.320 0.000 0.000 0.274 4 K C -0.805 175.866 176.600 0.119 0.000 0.983 4 K CA 0.110 56.444 56.287 0.078 0.000 0.974 4 K CB 0.680 33.254 32.500 0.124 0.000 0.913 4 K HN 0.255 nan 8.250 nan 0.000 0.493 5 V N 5.979 125.933 119.914 0.067 0.000 2.668 5 V HA 0.394 4.514 4.120 0.000 0.000 0.304 5 V C -0.567 175.501 176.094 -0.043 0.000 1.071 5 V CA -0.794 61.529 62.300 0.038 0.000 0.894 5 V CB 1.297 33.133 31.823 0.020 0.000 1.008 5 V HN 0.688 nan 8.190 nan 0.000 0.425 6 L N 3.337 124.478 121.223 -0.136 0.000 2.271 6 L HA 0.956 5.296 4.340 0.000 0.000 0.265 6 L C 0.076 176.832 176.870 -0.191 0.000 1.013 6 L CA -0.671 54.040 54.840 -0.215 0.000 0.820 6 L CB 2.574 44.373 42.059 -0.433 0.000 1.352 6 L HN 0.763 nan 8.230 nan 0.000 0.443 7 T N -2.089 112.363 114.554 -0.171 0.000 2.916 7 T HA 0.857 5.207 4.350 0.000 0.000 0.305 7 T C -0.524 174.103 174.700 -0.121 0.000 1.119 7 T CA -0.414 61.609 62.100 -0.129 0.000 1.008 7 T CB 2.189 71.012 68.868 -0.076 0.000 1.129 7 T HN 1.040 nan 8.240 nan 0.000 0.480 8 G N 0.490 109.226 108.800 -0.107 0.000 2.430 8 G HA2 0.593 4.553 3.960 0.000 0.000 0.300 8 G HA3 0.593 4.553 3.960 0.000 0.000 0.300 8 G C -0.910 173.947 174.900 -0.072 0.000 1.330 8 G CA -0.145 44.904 45.100 -0.086 0.000 0.813 8 G HN 1.655 nan 8.290 nan 0.000 0.487 9 V N -1.498 118.378 119.914 -0.064 0.000 2.743 9 V HA 0.774 4.894 4.120 0.000 0.000 0.301 9 V C 0.259 176.310 176.094 -0.072 0.000 1.057 9 V CA -0.937 61.332 62.300 -0.051 0.000 1.006 9 V CB 1.464 33.265 31.823 -0.038 0.000 1.024 9 V HN 0.753 nan 8.190 nan 0.000 0.473 10 V N 4.392 124.280 119.914 -0.044 0.000 2.334 10 V HA 0.259 4.379 4.120 0.000 0.000 0.267 10 V C 0.686 176.753 176.094 -0.045 0.000 1.040 10 V CA 0.028 62.301 62.300 -0.045 0.000 0.866 10 V CB 0.969 32.793 31.823 0.002 0.000 1.019 10 V HN 0.952 nan 8.190 nan 0.000 0.468 11 V N 1.568 121.421 119.914 -0.101 0.000 2.955 11 V HA 0.662 4.782 4.120 0.000 0.000 0.379 11 V C 0.215 176.297 176.094 -0.021 0.000 1.288 11 V CA -0.006 62.243 62.300 -0.085 0.000 1.358 11 V CB -0.061 31.590 31.823 -0.287 0.000 1.406 11 V HN 0.749 nan 8.190 nan 0.000 0.569 12 S N 1.567 117.269 115.700 0.002 0.000 2.635 12 S HA 0.250 4.720 4.470 0.000 0.000 0.327 12 S C -0.523 174.095 174.600 0.030 0.000 0.917 12 S CA 0.180 58.398 58.200 0.030 0.000 0.827 12 S CB 1.302 64.519 63.200 0.029 0.000 1.065 12 S HN 0.830 nan 8.310 nan 0.000 0.474 13 D N 3.418 123.841 120.400 0.039 0.000 2.500 13 D HA 0.128 4.768 4.640 0.000 0.000 0.217 13 D C 0.685 177.008 176.300 0.038 0.000 1.159 13 D CA -0.292 53.732 54.000 0.040 0.000 0.828 13 D CB 0.069 40.894 40.800 0.042 0.000 1.039 13 D HN 0.550 nan 8.370 nan 0.000 0.512 14 K N 0.079 120.502 120.400 0.039 0.000 2.589 14 K HA 0.036 4.356 4.320 0.000 0.000 0.195 14 K C 0.908 177.530 176.600 0.036 0.000 1.040 14 K CA 0.583 56.893 56.287 0.037 0.000 0.950 14 K CB 0.008 32.533 32.500 0.041 0.000 0.781 14 K HN 0.261 nan 8.250 nan 0.000 0.486 15 M N 0.543 120.166 119.600 0.038 0.000 2.644 15 M HA 0.149 4.629 4.480 0.000 0.000 0.316 15 M C -0.483 175.842 176.300 0.041 0.000 1.200 15 M CA -0.639 54.685 55.300 0.040 0.000 0.944 15 M CB 2.083 34.710 32.600 0.045 0.000 1.691 15 M HN -0.080 nan 8.290 nan 0.000 0.471 16 Q N 1.829 121.655 119.800 0.042 0.000 2.296 16 Q HA 0.147 4.487 4.340 0.000 0.000 0.263 16 Q C -0.598 175.434 176.000 0.053 0.000 1.026 16 Q CA 0.109 55.938 55.803 0.042 0.000 0.912 16 Q CB 0.254 29.017 28.738 0.041 0.000 1.198 16 Q HN 0.487 nan 8.270 nan 0.000 0.407 17 K N 0.597 121.019 120.400 0.037 0.000 3.071 17 K HA -0.180 4.140 4.320 0.000 0.000 0.265 17 K C -0.772 175.849 176.600 0.035 0.000 1.060 17 K CA 0.677 56.972 56.287 0.013 0.000 0.767 17 K CB -1.573 30.949 32.500 0.037 0.000 1.241 17 K HN 0.610 nan 8.250 nan 0.000 0.486 18 T N -0.449 114.133 114.554 0.048 0.000 2.932 18 T HA 0.554 4.904 4.350 0.000 0.000 0.318 18 T C -0.876 173.850 174.700 0.044 0.000 1.265 18 T CA -0.504 61.635 62.100 0.064 0.000 1.036 18 T CB 2.440 71.361 68.868 0.087 0.000 1.209 18 T HN 0.208 nan 8.240 nan 0.000 0.484 19 V N -0.512 119.421 119.914 0.031 0.000 2.925 19 V HA 0.827 4.947 4.120 0.000 0.000 0.311 19 V C -0.433 175.662 176.094 0.001 0.000 1.104 19 V CA -0.881 61.427 62.300 0.013 0.000 0.954 19 V CB 1.989 33.809 31.823 -0.005 0.000 1.022 19 V HN 0.826 nan 8.190 nan 0.000 0.427 20 T N 3.244 117.790 114.554 -0.013 0.000 2.738 20 T HA 0.556 4.906 4.350 0.000 0.000 0.298 20 T C -0.179 174.476 174.700 -0.074 0.000 0.962 20 T CA -0.186 61.893 62.100 -0.035 0.000 0.972 20 T CB 0.915 69.755 68.868 -0.046 0.000 0.928 20 T HN 0.686 nan 8.240 nan 0.000 0.474 21 V N 5.255 125.133 119.914 -0.060 0.000 2.370 21 V HA 0.346 4.466 4.120 0.000 0.000 0.279 21 V C -0.031 176.015 176.094 -0.079 0.000 1.029 21 V CA -0.971 61.276 62.300 -0.089 0.000 0.870 21 V CB 1.273 33.028 31.823 -0.114 0.000 0.984 21 V HN 0.609 nan 8.190 nan 0.000 0.451 22 L N 7.373 128.517 121.223 -0.131 0.000 2.281 22 L HA 0.555 4.895 4.340 0.000 0.000 0.285 22 L C -0.271 176.561 176.870 -0.063 0.000 1.074 22 L CA 0.322 55.089 54.840 -0.121 0.000 0.817 22 L CB 1.270 43.194 42.059 -0.225 0.000 1.168 22 L HN 0.445 nan 8.230 nan 0.000 0.434 23 V N 5.734 125.643 119.914 -0.007 0.000 2.495 23 V HA 0.517 4.637 4.120 0.000 0.000 0.298 23 V C 0.059 176.166 176.094 0.023 0.000 1.031 23 V CA -0.756 61.529 62.300 -0.025 0.000 0.871 23 V CB 1.694 33.456 31.823 -0.100 0.000 0.988 23 V HN 0.786 nan 8.190 nan 0.000 0.432 24 E N 3.865 124.070 120.200 0.009 0.000 2.285 24 E HA 0.879 5.229 4.350 0.000 0.000 0.254 24 E C -0.721 175.903 176.600 0.041 0.000 1.011 24 E CA -0.981 55.439 56.400 0.034 0.000 0.873 24 E CB 2.587 32.301 29.700 0.024 0.000 1.229 24 E HN 0.760 nan 8.360 nan 0.000 0.422 25 R N -0.361 120.178 120.500 0.066 0.000 2.753 25 R HA 0.293 4.633 4.340 0.000 0.000 0.272 25 R C -1.313 175.051 176.300 0.107 0.000 1.034 25 R CA -0.750 55.404 56.100 0.090 0.000 0.869 25 R CB 0.902 31.277 30.300 0.125 0.000 1.264 25 R HN 0.381 nan 8.270 nan 0.000 0.481 26 Q N 0.789 120.654 119.800 0.109 0.000 2.486 26 Q HA 0.799 5.139 4.340 0.000 0.000 0.274 26 Q C -1.053 175.069 176.000 0.203 0.000 1.076 26 Q CA -1.047 54.779 55.803 0.037 0.000 0.872 26 Q CB 2.345 31.081 28.738 -0.002 0.000 1.383 26 Q HN 0.609 nan 8.270 nan 0.000 0.478 27 F N -3.772 116.195 119.950 0.028 0.000 2.822 27 F HA 0.362 4.889 4.527 0.000 0.000 0.323 27 F C -3.284 172.542 175.800 0.043 0.000 1.133 27 F CA -2.146 55.870 58.000 0.027 0.000 0.941 27 F CB -0.066 38.943 39.000 0.016 0.000 1.263 27 F HN 0.198 nan 8.300 nan 0.000 0.451 28 P HA 0.105 nan 4.420 nan 0.000 0.271 28 P C -0.675 176.838 177.300 0.356 0.000 1.233 28 P CA 0.311 63.552 63.100 0.236 0.000 0.764 28 P CB 0.205 32.010 31.700 0.174 0.000 0.825 29 H N 7.815 126.985 119.070 0.166 0.000 3.091 29 H HA 0.006 4.562 4.556 0.000 0.000 0.289 29 H C -1.070 174.356 175.328 0.163 0.000 0.995 29 H CA -1.427 54.748 56.048 0.212 0.000 1.461 29 H CB 0.438 30.296 29.762 0.159 0.000 1.510 29 H HN 0.336 nan 8.280 nan 0.000 0.546 30 P HA -0.257 nan 4.420 nan 0.000 0.221 30 P C 1.175 178.548 177.300 0.121 0.000 1.153 30 P CA 1.263 64.389 63.100 0.045 0.000 0.858 30 P CB 0.463 32.112 31.700 -0.085 0.000 0.783 31 L N -4.269 117.151 121.223 0.327 0.000 2.806 31 L HA 0.275 4.615 4.340 0.000 0.000 0.242 31 L C 1.780 178.438 176.870 -0.352 0.000 1.068 31 L CA 0.591 55.377 54.840 -0.091 0.000 0.923 31 L CB -0.311 41.550 42.059 -0.331 0.000 1.364 31 L HN -0.291 nan 8.230 nan 0.000 0.511 32 Y N -0.177 120.130 120.300 0.013 0.000 2.468 32 Y HA 0.458 5.008 4.550 0.000 0.000 0.268 32 Y C 1.945 177.807 175.900 -0.062 0.000 1.177 32 Y CA 0.376 58.352 58.100 -0.206 0.000 1.265 32 Y CB 0.274 38.401 38.460 -0.555 0.000 1.103 32 Y HN 0.260 nan 8.280 nan 0.000 0.522 33 G N 0.869 109.756 108.800 0.145 0.000 3.718 33 G HA2 -0.480 3.480 3.960 0.000 0.000 0.224 33 G HA3 -0.480 3.480 3.960 0.000 0.000 0.224 33 G C 0.702 175.676 174.900 0.123 0.000 1.328 33 G CA 0.649 45.825 45.100 0.126 0.000 0.974 33 G HN 0.388 nan 8.290 nan 0.000 0.579 34 K N 1.092 121.544 120.400 0.086 0.000 2.599 34 K HA 0.124 4.444 4.320 0.000 0.000 0.275 34 K C 0.544 177.165 176.600 0.036 0.000 0.983 34 K CA 0.462 56.776 56.287 0.045 0.000 1.076 34 K CB 0.141 32.649 32.500 0.013 0.000 0.822 34 K HN 0.404 nan 8.250 nan 0.000 0.485 35 V N 6.726 126.635 119.914 -0.008 0.000 2.508 35 V HA 0.154 4.274 4.120 0.000 0.000 0.281 35 V C 0.506 176.517 176.094 -0.137 0.000 1.041 35 V CA -0.155 62.106 62.300 -0.065 0.000 1.016 35 V CB -0.067 31.729 31.823 -0.045 0.000 0.984 35 V HN 0.620 nan 8.190 nan 0.000 0.478 36 I N 1.772 122.152 120.570 -0.317 0.000 2.603 36 I HA 0.701 4.871 4.170 0.000 0.000 0.300 36 I C -0.480 175.368 176.117 -0.449 0.000 1.017 36 I CA -0.942 60.144 61.300 -0.357 0.000 1.098 36 I CB 1.875 39.655 38.000 -0.366 0.000 1.279 36 I HN 0.501 nan 8.210 nan 0.000 0.437 37 K N 4.378 124.642 120.400 -0.227 0.000 2.164 37 K HA 0.660 4.980 4.320 0.000 0.000 0.258 37 K C -1.089 175.479 176.600 -0.053 0.000 0.951 37 K CA -0.739 55.472 56.287 -0.127 0.000 0.844 37 K CB 1.957 34.423 32.500 -0.057 0.000 1.099 37 K HN 0.800 nan 8.250 nan 0.000 0.435 38 R N 0.635 121.155 120.500 0.034 0.000 2.739 38 R HA 0.379 4.719 4.340 0.000 0.000 0.271 38 R C -1.567 174.795 176.300 0.103 0.000 1.010 38 R CA -0.435 55.723 56.100 0.097 0.000 0.897 38 R CB 1.917 32.335 30.300 0.196 0.000 1.236 38 R HN 0.824 nan 8.270 nan 0.000 0.466 39 S N 1.181 116.941 115.700 0.098 0.000 2.632 39 S HA 0.724 5.194 4.470 0.000 0.000 0.289 39 S C -1.311 173.345 174.600 0.094 0.000 1.115 39 S CA -0.971 57.285 58.200 0.093 0.000 0.889 39 S CB 2.222 65.470 63.200 0.080 0.000 1.116 39 S HN 0.578 nan 8.310 nan 0.000 0.486 40 K N 0.286 120.746 120.400 0.100 0.000 2.542 40 K HA 0.391 4.711 4.320 0.000 0.000 0.259 40 K C -1.839 174.799 176.600 0.065 0.000 0.932 40 K CA -0.609 55.715 56.287 0.061 0.000 0.820 40 K CB 1.653 34.191 32.500 0.064 0.000 1.345 40 K HN 0.716 nan 8.250 nan 0.000 0.432 41 K N 2.629 122.992 120.400 -0.061 0.000 2.156 41 K HA 0.322 4.642 4.320 0.000 0.000 0.271 41 K C -1.306 175.177 176.600 -0.195 0.000 0.995 41 K CA -0.689 55.566 56.287 -0.053 0.000 0.890 41 K CB 0.980 33.441 32.500 -0.065 0.000 1.073 41 K HN 0.349 nan 8.250 nan 0.000 0.454 42 Y N 1.665 121.886 120.300 -0.132 0.000 2.376 42 Y HA 0.293 4.843 4.550 0.000 0.000 0.340 42 Y C -0.212 175.637 175.900 -0.084 0.000 0.965 42 Y CA -0.873 57.142 58.100 -0.141 0.000 1.078 42 Y CB 1.287 39.556 38.460 -0.319 0.000 1.193 42 Y HN 0.277 nan 8.280 nan 0.000 0.452 43 L N 4.232 125.510 121.223 0.091 0.000 2.268 43 L HA 0.653 4.993 4.340 0.000 0.000 0.289 43 L C 0.156 177.109 176.870 0.138 0.000 1.064 43 L CA -0.550 54.341 54.840 0.085 0.000 0.824 43 L CB 0.314 42.412 42.059 0.066 0.000 1.202 43 L HN 0.718 nan 8.230 nan 0.000 0.433 44 A N 2.253 125.135 122.820 0.104 0.000 2.325 44 A HA 0.448 4.769 4.320 0.000 0.000 0.333 44 A C -0.831 176.830 177.584 0.128 0.000 1.155 44 A CA -0.579 51.533 52.037 0.125 0.000 0.814 44 A CB 0.675 19.696 19.000 0.036 0.000 1.206 44 A HN 0.704 nan 8.150 nan 0.000 0.482 45 H N 0.901 119.998 119.070 0.046 0.000 2.819 45 H HA 0.389 4.945 4.556 0.000 0.000 0.303 45 H C -1.121 174.225 175.328 0.030 0.000 1.058 45 H CA 0.348 56.418 56.048 0.038 0.000 1.471 45 H CB 0.721 30.508 29.762 0.041 0.000 1.480 45 H HN 0.507 nan 8.280 nan 0.000 0.517 46 D N 7.002 127.198 120.400 -0.340 0.000 2.412 46 D HA 0.168 4.808 4.640 0.000 0.000 0.276 46 D C -2.151 173.949 176.300 -0.335 0.000 1.196 46 D CA -2.190 51.689 54.000 -0.203 0.000 0.905 46 D CB 1.044 41.855 40.800 0.017 0.000 1.081 46 D HN 0.421 nan 8.370 nan 0.000 0.502 47 P HA -0.028 nan 4.420 nan 0.000 0.261 47 P C -0.014 177.235 177.300 -0.085 0.000 1.297 47 P CA 0.664 63.594 63.100 -0.283 0.000 0.757 47 P CB 0.313 31.927 31.700 -0.142 0.000 1.149 48 E N -1.351 118.816 120.200 -0.056 0.000 2.671 48 E HA 0.028 4.378 4.350 0.000 0.000 0.204 48 E C -0.311 176.281 176.600 -0.013 0.000 0.940 48 E CA -0.386 56.000 56.400 -0.024 0.000 1.328 48 E CB 0.210 29.896 29.700 -0.023 0.000 1.214 48 E HN -0.044 nan 8.360 nan 0.000 0.624 49 E N 1.517 121.724 120.200 0.011 0.000 2.228 49 E HA -0.237 4.113 4.350 0.000 0.000 0.213 49 E C 0.479 177.084 176.600 0.008 0.000 1.282 49 E CA 1.147 57.569 56.400 0.038 0.000 0.707 49 E CB -0.933 28.778 29.700 0.019 0.000 1.150 49 E HN 0.544 nan 8.360 nan 0.000 0.362 50 K N -0.771 119.607 120.400 -0.036 0.000 2.358 50 K HA 0.044 4.364 4.320 0.000 0.000 0.197 50 K C -0.156 176.220 176.600 -0.373 0.000 1.025 50 K CA 0.061 56.203 56.287 -0.242 0.000 1.104 50 K CB 0.389 32.660 32.500 -0.382 0.000 0.855 50 K HN 0.046 nan 8.250 nan 0.000 0.531 51 Y N 2.983 123.271 120.300 -0.021 0.000 2.388 51 Y HA 0.272 4.822 4.550 0.000 0.000 0.328 51 Y C 0.186 176.078 175.900 -0.013 0.000 0.963 51 Y CA -1.334 56.756 58.100 -0.017 0.000 1.240 51 Y CB 1.121 39.569 38.460 -0.019 0.000 1.118 51 Y HN -0.044 nan 8.280 nan 0.000 0.484 52 K N 1.320 121.779 120.400 0.099 0.000 2.720 52 K HA 0.473 4.793 4.320 0.000 0.000 0.281 52 K C -0.522 176.114 176.600 0.061 0.000 1.019 52 K CA -0.714 55.611 56.287 0.064 0.000 1.088 52 K CB 0.452 32.970 32.500 0.031 0.000 1.449 52 K HN 0.411 nan 8.250 nan 0.000 0.542 53 L N 0.104 121.352 121.223 0.042 0.000 2.482 53 L HA 0.137 4.477 4.340 0.000 0.000 0.273 53 L C 1.755 178.644 176.870 0.032 0.000 1.228 53 L CA 2.305 57.166 54.840 0.035 0.000 0.827 53 L CB -0.296 41.784 42.059 0.034 0.000 1.099 53 L HN 1.055 nan 8.230 nan 0.000 0.494 54 G N 0.753 109.569 108.800 0.026 0.000 2.458 54 G HA2 -0.301 3.659 3.960 0.000 0.000 0.237 54 G HA3 -0.301 3.659 3.960 0.000 0.000 0.237 54 G C 0.246 175.162 174.900 0.027 0.000 1.113 54 G CA 0.219 45.333 45.100 0.023 0.000 0.655 54 G HN 0.624 nan 8.290 nan 0.000 0.513 55 D N 0.883 121.310 120.400 0.044 0.000 2.531 55 D HA 0.396 5.036 4.640 0.000 0.000 0.239 55 D C 0.349 176.677 176.300 0.047 0.000 1.144 55 D CA 0.396 54.437 54.000 0.068 0.000 0.869 55 D CB 1.392 42.276 40.800 0.139 0.000 1.160 55 D HN 0.305 nan 8.370 nan 0.000 0.484 56 V N 4.005 123.942 119.914 0.039 0.000 2.328 56 V HA 0.364 4.484 4.120 0.000 0.000 0.278 56 V C 0.363 176.466 176.094 0.015 0.000 1.021 56 V CA -0.546 61.760 62.300 0.010 0.000 0.838 56 V CB 1.008 32.833 31.823 0.003 0.000 0.999 56 V HN 0.425 nan 8.190 nan 0.000 0.447 57 V N 2.391 122.291 119.914 -0.023 0.000 3.158 57 V HA 0.752 4.872 4.120 0.000 0.000 0.315 57 V C -0.574 175.469 176.094 -0.085 0.000 1.148 57 V CA -0.986 61.288 62.300 -0.044 0.000 1.042 57 V CB 2.367 34.117 31.823 -0.122 0.000 1.101 57 V HN 0.749 nan 8.190 nan 0.000 0.448 58 E N 1.511 121.662 120.200 -0.081 0.000 2.183 58 E HA 0.635 4.985 4.350 0.000 0.000 0.271 58 E C -1.360 175.181 176.600 -0.099 0.000 0.919 58 E CA -0.778 55.572 56.400 -0.084 0.000 0.781 58 E CB 2.215 31.891 29.700 -0.040 0.000 1.140 58 E HN 0.505 nan 8.360 nan 0.000 0.402 59 I N 2.825 123.327 120.570 -0.113 0.000 2.603 59 I HA 0.454 4.624 4.170 0.000 0.000 0.300 59 I C -0.091 176.085 176.117 0.099 0.000 1.017 59 I CA -0.874 60.398 61.300 -0.046 0.000 1.098 59 I CB 1.507 39.409 38.000 -0.163 0.000 1.279 59 I HN 0.609 nan 8.210 nan 0.000 0.437 60 I N 3.286 123.986 120.570 0.216 0.000 2.530 60 I HA 0.317 4.487 4.170 0.000 0.000 0.297 60 I C 0.396 176.602 176.117 0.148 0.000 1.011 60 I CA -0.623 60.797 61.300 0.201 0.000 1.107 60 I CB 1.855 39.898 38.000 0.071 0.000 1.285 60 I HN 0.695 nan 8.210 nan 0.000 0.436 61 E N 4.770 124.932 120.200 -0.062 0.000 2.585 61 E HA 0.050 4.400 4.350 0.000 0.000 0.252 61 E C -1.084 175.287 176.600 -0.381 0.000 0.981 61 E CA 0.434 56.471 56.400 -0.605 0.000 0.943 61 E CB 0.553 30.065 29.700 -0.313 0.000 0.923 61 E HN 0.608 nan 8.360 nan 0.000 0.486 62 S N 3.526 118.946 115.700 -0.466 0.000 2.709 62 S HA 0.380 4.850 4.470 0.000 0.000 0.302 62 S C -0.650 173.837 174.600 -0.190 0.000 1.127 62 S CA -0.948 57.120 58.200 -0.221 0.000 0.905 62 S CB 1.465 64.595 63.200 -0.116 0.000 1.151 62 S HN 0.591 nan 8.310 nan 0.000 0.510 63 R N 1.406 121.836 120.500 -0.116 0.000 2.537 63 R HA 0.174 4.514 4.340 0.000 0.000 0.280 63 R C -2.735 173.510 176.300 -0.093 0.000 1.058 63 R CA -1.114 54.930 56.100 -0.094 0.000 1.057 63 R CB -0.337 29.922 30.300 -0.069 0.000 0.973 63 R HN 0.240 nan 8.270 nan 0.000 0.438 64 P HA -0.092 nan 4.420 nan 0.000 0.259 64 P C -0.089 177.167 177.300 -0.074 0.000 1.163 64 P CA 0.723 63.784 63.100 -0.065 0.000 0.760 64 P CB 0.247 31.917 31.700 -0.049 0.000 0.762 65 I N 1.172 121.697 120.570 -0.077 0.000 4.057 65 I HA 0.081 4.251 4.170 0.000 0.000 0.334 65 I C 0.675 176.743 176.117 -0.082 0.000 1.308 65 I CA 0.327 61.553 61.300 -0.123 0.000 1.125 65 I CB 0.138 38.023 38.000 -0.192 0.000 1.034 65 I HN 0.481 nan 8.210 nan 0.000 0.401 66 S N -0.457 115.218 115.700 -0.041 0.000 2.684 66 S HA 0.105 4.575 4.470 0.000 0.000 0.268 66 S C -0.781 173.816 174.600 -0.006 0.000 0.982 66 S CA -1.085 57.102 58.200 -0.021 0.000 0.949 66 S CB 0.934 64.128 63.200 -0.010 0.000 1.213 66 S HN 0.083 nan 8.310 nan 0.000 0.468 67 K N 0.534 120.933 120.400 -0.001 0.000 2.397 67 K HA 0.210 4.530 4.320 0.000 0.000 0.265 67 K C 0.880 177.488 176.600 0.013 0.000 0.982 67 K CA 0.560 56.849 56.287 0.003 0.000 0.931 67 K CB 0.057 32.558 32.500 0.002 0.000 0.943 67 K HN 0.688 nan 8.250 nan 0.000 0.501 68 R N 0.095 120.604 120.500 0.015 0.000 4.052 68 R HA -0.238 4.102 4.340 0.000 0.000 0.436 68 R C -0.491 175.844 176.300 0.059 0.000 0.976 68 R CA 1.894 58.009 56.100 0.024 0.000 1.625 68 R CB -1.062 29.246 30.300 0.014 0.000 2.267 68 R HN 0.593 nan 8.270 nan 0.000 0.525 69 K N 1.225 121.660 120.400 0.058 0.000 2.300 69 K HA 0.261 4.581 4.320 0.000 0.000 0.264 69 K C 0.179 176.824 176.600 0.076 0.000 1.083 69 K CA -0.248 56.093 56.287 0.090 0.000 0.958 69 K CB 1.013 33.552 32.500 0.064 0.000 1.318 69 K HN -0.039 nan 8.250 nan 0.000 0.448 70 R N 1.900 122.488 120.500 0.146 0.000 2.690 70 R HA 0.295 4.635 4.340 0.000 0.000 0.419 70 R C -1.344 174.867 176.300 -0.148 0.000 1.090 70 R CA -0.155 55.945 56.100 -0.001 0.000 1.064 70 R CB 0.252 30.536 30.300 -0.026 0.000 1.391 70 R HN 0.340 nan 8.270 nan 0.000 0.586 71 F N -0.830 119.154 119.950 0.057 0.000 2.604 71 F HA 0.453 4.980 4.527 0.000 0.000 0.316 71 F C 0.040 175.868 175.800 0.047 0.000 1.136 71 F CA -0.798 57.231 58.000 0.048 0.000 0.989 71 F CB 1.668 40.709 39.000 0.069 0.000 1.258 71 F HN -0.250 nan 8.300 nan 0.000 0.451 72 R N 1.447 122.069 120.500 0.203 0.000 2.536 72 R HA 0.732 5.072 4.340 0.000 0.000 0.279 72 R C -1.166 175.180 176.300 0.077 0.000 1.001 72 R CA -1.109 55.081 56.100 0.150 0.000 1.027 72 R CB 1.892 32.262 30.300 0.117 0.000 1.096 72 R HN 0.349 nan 8.270 nan 0.000 0.502 73 V N 4.758 124.658 119.914 -0.022 0.000 2.405 73 V HA -0.035 4.085 4.120 0.000 0.000 0.264 73 V C 1.433 177.465 176.094 -0.103 0.000 1.048 73 V CA 0.019 62.202 62.300 -0.196 0.000 0.966 73 V CB 0.657 32.146 31.823 -0.557 0.000 1.015 73 V HN 0.658 nan 8.190 nan 0.000 0.477 74 L N 5.962 127.147 121.223 -0.064 0.000 1.890 74 L HA 0.143 4.483 4.340 0.000 0.000 0.219 74 L C 1.198 178.102 176.870 0.057 0.000 1.104 74 L CA 1.675 56.519 54.840 0.007 0.000 0.792 74 L CB -0.096 41.967 42.059 0.006 0.000 0.887 74 L HN 0.850 nan 8.230 nan 0.000 0.432 75 R N -0.500 120.036 120.500 0.061 0.000 2.808 75 R HA 0.509 4.849 4.340 0.000 0.000 0.272 75 R C -1.046 175.363 176.300 0.182 0.000 0.995 75 R CA -0.917 55.269 56.100 0.143 0.000 0.917 75 R CB 1.328 31.679 30.300 0.084 0.000 1.217 75 R HN 0.140 nan 8.270 nan 0.000 0.471 76 L N 1.843 123.222 121.223 0.260 0.000 2.350 76 L HA 0.331 4.671 4.340 0.000 0.000 0.275 76 L C -0.342 176.586 176.870 0.097 0.000 1.099 76 L CA 0.084 55.057 54.840 0.222 0.000 0.808 76 L CB 1.700 43.860 42.059 0.168 0.000 1.149 76 L HN 0.693 nan 8.230 nan 0.000 0.442 77 V N 2.360 122.317 119.914 0.072 0.000 4.960 77 V HA 0.258 4.378 4.120 0.000 0.000 0.172 77 V C -0.120 175.992 176.094 0.030 0.000 1.014 77 V CA 0.092 62.415 62.300 0.038 0.000 1.452 77 V CB -0.100 31.736 31.823 0.023 0.000 2.245 77 V HN 0.862 nan 8.190 nan 0.000 0.371 78 E N 1.199 121.413 120.200 0.023 0.000 2.130 78 E HA 0.397 4.747 4.350 0.000 0.000 0.284 78 E C -0.620 175.993 176.600 0.022 0.000 1.018 78 E CA 0.008 56.418 56.400 0.017 0.000 0.817 78 E CB 1.451 31.157 29.700 0.011 0.000 1.078 78 E HN 0.256 nan 8.360 nan 0.000 0.396 79 S N 3.384 119.096 115.700 0.019 0.000 2.513 79 S HA 0.544 5.014 4.470 0.000 0.000 0.276 79 S C 0.232 174.840 174.600 0.014 0.000 1.254 79 S CA 0.532 58.744 58.200 0.020 0.000 1.053 79 S CB 0.350 63.555 63.200 0.008 0.000 0.958 79 S HN 1.016 nan 8.310 nan 0.000 0.491 80 G N 4.526 113.336 108.800 0.017 0.000 3.269 80 G HA2 -0.063 3.897 3.960 0.000 0.000 0.668 80 G HA3 -0.063 3.897 3.960 0.000 0.000 0.668 80 G C -0.518 174.390 174.900 0.013 0.000 1.100 80 G CA -0.791 44.317 45.100 0.013 0.000 0.940 80 G HN 0.632 nan 8.290 nan 0.000 0.438 81 R N 2.810 123.319 120.500 0.014 0.000 2.499 81 R HA 0.134 4.475 4.340 0.000 0.000 0.252 81 R C 1.637 177.947 176.300 0.017 0.000 1.309 81 R CA -0.671 55.437 56.100 0.013 0.000 1.425 81 R CB -0.231 30.076 30.300 0.011 0.000 1.392 81 R HN 0.543 nan 8.270 nan 0.000 0.766 82 M N 0.662 120.273 119.600 0.018 0.000 2.530 82 M HA -0.142 4.338 4.480 0.000 0.000 0.261 82 M C 1.423 177.737 176.300 0.024 0.000 1.067 82 M CA 1.400 56.714 55.300 0.023 0.000 1.071 82 M CB -0.682 31.930 32.600 0.020 0.000 1.405 82 M HN 0.222 nan 8.290 nan 0.000 0.478 83 D N 0.054 120.465 120.400 0.018 0.000 2.218 83 D HA -0.174 4.466 4.640 0.000 0.000 0.204 83 D C 1.953 178.266 176.300 0.022 0.000 0.976 83 D CA 1.103 55.112 54.000 0.016 0.000 0.853 83 D CB -0.505 40.302 40.800 0.011 0.000 0.939 83 D HN 0.386 nan 8.370 nan 0.000 0.481 84 L N 0.248 121.487 121.223 0.027 0.000 2.221 84 L HA -0.021 4.319 4.340 0.000 0.000 0.202 84 L C 2.825 179.735 176.870 0.067 0.000 1.074 84 L CA 0.147 55.009 54.840 0.037 0.000 0.795 84 L CB -0.228 41.845 42.059 0.023 0.000 0.960 84 L HN -0.129 nan 8.230 nan 0.000 0.458 85 V N 0.418 120.369 119.914 0.063 0.000 2.370 85 V HA -0.301 3.819 4.120 0.000 0.000 0.252 85 V C 2.598 178.764 176.094 0.120 0.000 1.068 85 V CA 1.750 64.111 62.300 0.101 0.000 1.061 85 V CB -0.473 31.392 31.823 0.071 0.000 0.656 85 V HN 0.459 nan 8.190 nan 0.000 0.455 86 E N -0.122 120.117 120.200 0.066 0.000 2.028 86 E HA -0.153 4.197 4.350 0.000 0.000 0.191 86 E C 2.245 178.864 176.600 0.032 0.000 0.988 86 E CA 0.809 57.230 56.400 0.036 0.000 0.799 86 E CB -0.489 29.220 29.700 0.015 0.000 0.755 86 E HN 0.480 nan 8.360 nan 0.000 0.447 87 K N 0.523 120.949 120.400 0.044 0.000 2.163 87 K HA -0.224 4.096 4.320 0.000 0.000 0.210 87 K C 2.175 178.813 176.600 0.063 0.000 1.048 87 K CA 1.403 57.715 56.287 0.040 0.000 0.928 87 K CB -0.710 31.821 32.500 0.051 0.000 0.716 87 K HN 0.270 nan 8.250 nan 0.000 0.459 88 Y N 1.150 121.436 120.300 -0.024 0.000 2.163 88 Y HA -0.022 4.528 4.550 0.000 0.000 0.288 88 Y C 2.254 178.131 175.900 -0.039 0.000 1.112 88 Y CA 0.993 59.079 58.100 -0.024 0.000 1.104 88 Y CB -0.592 37.865 38.460 -0.005 0.000 1.016 88 Y HN -0.137 nan 8.280 nan 0.000 0.497 89 L N 0.100 121.237 121.223 -0.144 0.000 2.043 89 L HA -0.285 4.055 4.340 0.000 0.000 0.212 89 L C 2.230 178.963 176.870 -0.228 0.000 1.075 89 L CA 1.228 55.931 54.840 -0.228 0.000 0.752 89 L CB -0.683 41.353 42.059 -0.037 0.000 0.891 89 L HN 0.355 nan 8.230 nan 0.000 0.432 90 I N -0.497 119.980 120.570 -0.155 0.000 2.439 90 I HA -0.208 3.962 4.170 0.000 0.000 0.251 90 I C 2.577 178.560 176.117 -0.223 0.000 1.139 90 I CA 1.207 62.417 61.300 -0.149 0.000 1.438 90 I CB -1.174 36.772 38.000 -0.090 0.000 1.085 90 I HN 0.319 nan 8.210 nan 0.000 0.427 91 R N 1.036 121.382 120.500 -0.257 0.000 2.148 91 R HA -0.088 4.252 4.340 0.000 0.000 0.223 91 R C 2.343 178.279 176.300 -0.605 0.000 1.088 91 R CA 0.874 56.777 56.100 -0.328 0.000 0.985 91 R CB -0.017 30.155 30.300 -0.213 0.000 0.880 91 R HN 0.173 nan 8.270 nan 0.000 0.451 92 R N 0.079 120.227 120.500 -0.586 0.000 2.280 92 R HA -0.027 4.313 4.340 0.000 0.000 0.195 92 R C 1.992 178.044 176.300 -0.413 0.000 0.935 92 R CA 0.608 56.334 56.100 -0.622 0.000 1.033 92 R CB 0.191 30.200 30.300 -0.485 0.000 0.964 92 R HN 0.344 nan 8.270 nan 0.000 0.489 93 Q N -0.025 119.578 119.800 -0.328 0.000 2.212 93 Q HA -0.043 4.297 4.340 0.000 0.000 0.199 93 Q C 0.649 176.551 176.000 -0.163 0.000 0.950 93 Q CA 0.810 56.506 55.803 -0.178 0.000 0.863 93 Q CB 0.163 28.821 28.738 -0.135 0.000 0.944 93 Q HN 0.230 nan 8.270 nan 0.000 0.465 94 N N 0.048 118.592 118.700 -0.260 0.000 2.520 94 N HA -0.120 4.620 4.740 0.000 0.000 0.185 94 N C 0.966 176.430 175.510 -0.076 0.000 1.068 94 N CA 0.692 53.637 53.050 -0.174 0.000 0.911 94 N CB -0.143 38.225 38.487 -0.198 0.000 0.961 94 N HN 0.349 nan 8.380 nan 0.000 0.446 95 Y N 1.713 121.987 120.300 -0.043 0.000 2.181 95 Y HA -0.073 4.477 4.550 0.000 0.000 0.288 95 Y C 2.187 178.071 175.900 -0.026 0.000 1.146 95 Y CA 0.437 58.516 58.100 -0.034 0.000 1.164 95 Y CB -0.636 37.800 38.460 -0.040 0.000 0.982 95 Y HN 0.156 nan 8.280 nan 0.000 0.515 96 E N -0.473 119.806 120.200 0.133 0.000 2.273 96 E HA -0.147 4.203 4.350 0.000 0.000 0.198 96 E C 1.124 177.754 176.600 0.049 0.000 1.002 96 E CA 1.227 57.668 56.400 0.069 0.000 0.828 96 E CB -0.193 29.529 29.700 0.037 0.000 0.747 96 E HN 0.259 nan 8.360 nan 0.000 0.491 97 S N -0.033 115.697 115.700 0.050 0.000 2.618 97 S HA 0.203 4.673 4.470 0.000 0.000 0.242 97 S C 1.051 175.678 174.600 0.044 0.000 0.972 97 S CA 0.003 58.222 58.200 0.032 0.000 1.004 97 S CB 0.293 63.500 63.200 0.012 0.000 0.778 97 S HN 0.160 nan 8.310 nan 0.000 0.459 98 L N -0.133 121.127 121.223 0.062 0.000 2.953 98 L HA 0.169 4.509 4.340 0.000 0.000 0.258 98 L C 1.314 178.203 176.870 0.031 0.000 1.100 98 L CA -0.002 54.871 54.840 0.056 0.000 0.971 98 L CB -0.179 41.940 42.059 0.100 0.000 1.474 98 L HN 0.261 nan 8.230 nan 0.000 0.540 99 S N 1.091 116.805 115.700 0.024 0.000 2.647 99 S HA 0.099 4.569 4.470 0.000 0.000 0.251 99 S C 0.346 174.949 174.600 0.005 0.000 1.320 99 S CA -0.060 58.144 58.200 0.005 0.000 0.968 99 S CB 0.241 63.441 63.200 0.001 0.000 1.005 99 S HN 0.260 nan 8.310 nan 0.000 0.576 100 K N 0.195 120.595 120.400 0.000 0.000 3.365 100 K HA 0.557 4.877 4.320 0.000 0.000 0.187 100 K C -0.064 176.535 176.600 -0.001 0.000 1.062 100 K CA -0.085 56.202 56.287 0.001 0.000 0.882 100 K CB 0.809 33.309 32.500 -0.001 0.000 0.750 100 K HN 0.839 nan 8.250 nan 0.000 0.479 101 R N 0.000 120.500 120.500 -0.000 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 0.000 0.208 101 R CA 0.000 nan 56.100 nan 0.000 0.921 101 R CB 0.000 nan 30.300 nan 0.000 0.687 101 R HN 0.000 nan 8.270 nan 0.000 0.535