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 2c7w_1_A DATA FIRST_RESID 13 DATA SEQUENCE KVVSWIDVYT RATcQPREVV VPLTVELMGT VAKQLVPSCV TVQRcGGCcP DATA SEQUENCE DDGLEcVPTG QHQVRMQILM IRYPSSQLGE MSLEEHSQcE cRPKKK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.612 176.600 0.020 0.000 0.988 13 K CA 0.000 56.296 56.287 0.015 0.000 0.838 13 K CB 0.000 32.509 32.500 0.015 0.000 1.064 14 V N 3.279 123.207 119.914 0.023 0.000 2.487 14 V HA 0.454 4.574 4.120 0.001 0.000 0.298 14 V C -0.279 175.837 176.094 0.036 0.000 1.028 14 V CA -0.913 61.406 62.300 0.031 0.000 0.860 14 V CB 1.863 33.706 31.823 0.033 0.000 0.991 14 V HN 0.108 nan 8.190 nan 0.000 0.427 15 V N 3.412 123.351 119.914 0.043 0.000 2.407 15 V HA 0.365 4.486 4.120 0.001 0.000 0.278 15 V C 0.743 176.879 176.094 0.070 0.000 1.037 15 V CA -0.147 62.180 62.300 0.044 0.000 0.900 15 V CB 1.623 33.467 31.823 0.035 0.000 0.983 15 V HN 0.934 nan 8.190 nan 0.000 0.459 16 S N 3.207 118.950 115.700 0.071 0.000 2.573 16 S HA 0.000 4.470 4.470 0.001 0.000 0.277 16 S C 0.639 175.334 174.600 0.158 0.000 1.346 16 S CA -0.035 58.232 58.200 0.113 0.000 1.034 16 S CB 0.349 63.605 63.200 0.093 0.000 0.879 16 S HN 0.810 nan 8.310 nan 0.000 0.528 17 W N 4.421 125.739 121.300 0.030 0.000 2.358 17 W HA 0.037 4.697 4.660 0.000 0.000 0.303 17 W C 1.027 177.590 176.519 0.074 0.000 1.208 17 W CA 0.919 58.289 57.345 0.042 0.000 1.274 17 W CB -0.249 29.219 29.460 0.013 0.000 1.138 17 W HN 0.661 nan 8.180 nan 0.000 0.515 18 I N 1.910 122.489 120.570 0.014 0.000 3.426 18 I HA -0.084 4.086 4.170 0.001 0.000 0.295 18 I C 0.542 176.590 176.117 -0.116 0.000 1.215 18 I CA 0.927 62.126 61.300 -0.170 0.000 1.383 18 I CB -0.779 37.237 38.000 0.028 0.000 1.110 18 I HN 0.133 nan 8.210 nan 0.000 0.540 19 D N -0.760 119.558 120.400 -0.136 0.000 2.181 19 D HA -0.002 4.639 4.640 0.001 0.000 0.282 19 D C 1.944 178.184 176.300 -0.100 0.000 1.244 19 D CA 0.436 54.387 54.000 -0.081 0.000 1.190 19 D CB 0.329 41.115 40.800 -0.024 0.000 1.845 19 D HN 0.054 nan 8.370 nan 0.000 0.485 20 V N 1.925 121.788 119.914 -0.085 0.000 2.255 20 V HA -0.277 3.843 4.120 0.001 0.000 0.247 20 V C 2.320 178.347 176.094 -0.113 0.000 1.051 20 V CA 1.799 64.065 62.300 -0.056 0.000 1.018 20 V CB -0.627 31.211 31.823 0.024 0.000 0.641 20 V HN 0.215 nan 8.190 nan 0.000 0.445 21 Y N 2.138 122.187 120.300 -0.417 0.000 2.070 21 Y HA -0.295 4.255 4.550 0.000 0.000 0.280 21 Y C 2.898 178.630 175.900 -0.280 0.000 1.148 21 Y CA 2.296 60.130 58.100 -0.442 0.000 1.125 21 Y CB -0.915 37.009 38.460 -0.892 0.000 0.975 21 Y HN 0.448 nan 8.280 nan 0.000 0.492 22 T N -1.621 112.752 114.554 -0.302 0.000 3.139 22 T HA -0.061 4.289 4.350 0.001 0.000 0.267 22 T C 1.607 176.173 174.700 -0.223 0.000 1.164 22 T CA 1.172 63.105 62.100 -0.278 0.000 1.075 22 T CB -0.283 68.497 68.868 -0.147 0.000 0.904 22 T HN 0.391 nan 8.240 nan 0.000 0.540 23 R N -0.150 120.230 120.500 -0.200 0.000 2.221 23 R HA 0.483 4.823 4.340 0.001 0.000 0.195 23 R C 2.669 178.882 176.300 -0.146 0.000 0.956 23 R CA 0.626 56.644 56.100 -0.137 0.000 1.064 23 R CB -0.028 30.218 30.300 -0.090 0.000 1.049 23 R HN 0.406 nan 8.270 nan 0.000 0.534 24 A N 0.933 123.644 122.820 -0.182 0.000 2.072 24 A HA 0.062 4.382 4.320 0.001 0.000 0.216 24 A C 0.812 178.270 177.584 -0.209 0.000 1.156 24 A CA 0.541 52.487 52.037 -0.153 0.000 0.701 24 A CB -0.064 18.873 19.000 -0.105 0.000 0.816 24 A HN 0.078 nan 8.150 nan 0.000 0.458 25 T N 0.761 115.104 114.554 -0.352 0.000 2.902 25 T HA 0.156 4.507 4.350 0.001 0.000 0.301 25 T C 0.489 175.076 174.700 -0.188 0.000 1.012 25 T CA 0.004 61.888 62.100 -0.360 0.000 1.151 25 T CB -0.020 68.546 68.868 -0.503 0.000 0.946 25 T HN 0.481 nan 8.240 nan 0.000 0.542 26 c N 6.374 124.898 118.600 -0.127 0.000 2.211 26 c HA 0.143 4.713 4.570 0.001 0.000 0.393 26 c C 0.376 174.431 174.090 -0.059 0.000 1.531 26 c CA 0.328 56.617 56.329 -0.067 0.000 1.465 26 c CB -2.003 40.483 42.510 -0.041 0.000 2.534 26 c HN 0.975 nan 8.230 nan 0.000 0.592 27 Q N 4.697 124.476 119.800 -0.034 0.000 2.943 27 Q HA 0.483 4.823 4.340 0.001 0.000 0.305 27 Q C -3.294 172.708 176.000 0.003 0.000 0.873 27 Q CA -1.418 54.372 55.803 -0.021 0.000 0.773 27 Q CB 0.942 29.653 28.738 -0.045 0.000 1.501 27 Q HN 0.326 nan 8.270 nan 0.000 0.442 28 P HA 0.300 nan 4.420 nan 0.000 0.280 28 P C -1.387 175.909 177.300 -0.006 0.000 1.244 28 P CA -0.199 62.916 63.100 0.026 0.000 0.784 28 P CB 0.485 32.213 31.700 0.046 0.000 0.913 29 R N 0.472 120.958 120.500 -0.023 0.000 2.594 29 R HA 0.375 4.715 4.340 0.001 0.000 0.265 29 R C -1.058 175.215 176.300 -0.045 0.000 1.070 29 R CA -0.913 55.168 56.100 -0.032 0.000 0.909 29 R CB 1.052 31.331 30.300 -0.034 0.000 1.243 29 R HN 0.247 nan 8.270 nan 0.000 0.455 30 E N 1.639 121.816 120.200 -0.039 0.000 2.652 30 E HA 0.034 4.384 4.350 0.001 0.000 0.255 30 E C -0.561 176.010 176.600 -0.048 0.000 0.952 30 E CA 0.634 57.009 56.400 -0.043 0.000 0.947 30 E CB 0.982 30.663 29.700 -0.032 0.000 0.912 30 E HN 0.273 nan 8.360 nan 0.000 0.489 31 V N 3.889 123.767 119.914 -0.059 0.000 2.760 31 V HA 0.148 4.268 4.120 0.001 0.000 0.309 31 V C -0.124 175.938 176.094 -0.053 0.000 1.077 31 V CA -0.876 61.388 62.300 -0.059 0.000 0.910 31 V CB 2.277 34.053 31.823 -0.079 0.000 1.008 31 V HN 0.373 nan 8.190 nan 0.000 0.424 32 V N 5.197 125.087 119.914 -0.041 0.000 2.432 32 V HA 0.363 4.484 4.120 0.001 0.000 0.271 32 V C -0.124 175.948 176.094 -0.036 0.000 1.046 32 V CA -0.216 62.063 62.300 -0.035 0.000 0.945 32 V CB 1.586 33.393 31.823 -0.026 0.000 0.992 32 V HN 0.611 nan 8.190 nan 0.000 0.471 33 V N 7.962 127.854 119.914 -0.037 0.000 2.409 33 V HA 0.374 4.494 4.120 0.001 0.000 0.291 33 V C -2.369 173.709 176.094 -0.026 0.000 1.020 33 V CA -2.030 60.249 62.300 -0.035 0.000 0.848 33 V CB 1.728 33.525 31.823 -0.044 0.000 0.990 33 V HN 0.723 nan 8.190 nan 0.000 0.430 34 P HA 0.267 nan 4.420 nan 0.000 0.271 34 P C -0.393 176.898 177.300 -0.015 0.000 1.216 34 P CA -0.155 62.936 63.100 -0.015 0.000 0.776 34 P CB 0.567 32.260 31.700 -0.013 0.000 0.881 35 L N 2.328 123.544 121.223 -0.012 0.000 2.512 35 L HA 0.188 4.528 4.340 0.001 0.000 0.247 35 L C 1.232 178.098 176.870 -0.008 0.000 1.204 35 L CA -0.252 54.581 54.840 -0.011 0.000 1.153 35 L CB -0.245 41.807 42.059 -0.010 0.000 1.415 35 L HN 0.422 nan 8.230 nan 0.000 0.406 36 T N -0.371 114.179 114.554 -0.007 0.000 2.616 36 T HA -0.072 4.279 4.350 0.001 0.000 0.327 36 T C 1.324 176.021 174.700 -0.004 0.000 1.049 36 T CA 0.011 62.108 62.100 -0.005 0.000 1.022 36 T CB 1.169 70.034 68.868 -0.005 0.000 1.009 36 T HN 0.230 nan 8.240 nan 0.000 0.535 37 V N 2.218 122.130 119.914 -0.002 0.000 3.330 37 V HA 0.039 4.159 4.120 0.001 0.000 0.273 37 V C 2.628 178.721 176.094 -0.002 0.000 1.179 37 V CA 2.514 64.813 62.300 -0.001 0.000 1.174 37 V CB -1.573 30.249 31.823 -0.000 0.000 0.794 37 V HN 1.026 nan 8.190 nan 0.000 0.527 38 E N -0.277 119.921 120.200 -0.003 0.000 2.339 38 E HA -0.144 4.206 4.350 0.001 0.000 0.201 38 E C 1.254 177.852 176.600 -0.003 0.000 1.015 38 E CA 1.550 57.949 56.400 -0.003 0.000 0.841 38 E CB -1.373 nan 29.700 nan 0.000 0.754 38 E HN 1.210 nan 8.360 nan 0.000 0.508 39 L N 1.749 122.970 121.223 -0.003 0.000 2.505 39 L HA 0.555 4.895 4.340 0.001 0.000 0.279 39 L C 0.747 177.616 176.870 -0.002 0.000 1.211 39 L CA -0.151 54.687 54.840 -0.003 0.000 1.059 39 L CB -1.053 nan 42.059 nan 0.000 1.340 39 L HN 0.409 nan 8.230 nan 0.000 0.447 40 M N 2.099 121.698 119.600 -0.002 0.000 2.248 40 M HA 0.415 4.896 4.480 0.001 0.000 0.337 40 M C 1.587 177.886 176.300 -0.001 0.000 1.121 40 M CA 0.871 56.170 55.300 -0.001 0.000 1.155 40 M CB 0.176 32.776 32.600 -0.001 0.000 1.514 40 M HN 1.056 nan 8.290 nan 0.000 0.452 41 G N 0.862 109.662 108.800 -0.001 0.000 2.228 41 G HA2 -0.302 3.658 3.960 0.001 0.000 0.270 41 G HA3 -0.302 3.658 3.960 0.001 0.000 0.270 41 G C 0.572 175.471 174.900 -0.001 0.000 0.976 41 G CA 1.050 46.149 45.100 -0.001 0.000 0.636 41 G HN 1.149 nan 8.290 nan 0.000 0.542 42 T N 0.207 114.760 114.554 -0.001 0.000 4.104 42 T HA 0.607 4.958 4.350 0.001 0.000 0.285 42 T C 1.732 176.432 174.700 0.000 0.000 1.346 42 T CA 0.897 62.996 62.100 -0.002 0.000 1.158 42 T CB 0.232 nan 68.868 nan 0.000 1.290 42 T HN 1.149 nan 8.240 nan 0.000 0.975 43 V N 2.761 122.675 119.914 0.000 0.000 2.250 43 V HA -0.131 3.989 4.120 0.001 0.000 0.253 43 V C 2.100 178.197 176.094 0.005 0.000 1.065 43 V CA 2.222 64.523 62.300 0.002 0.000 1.039 43 V CB -0.924 30.899 31.823 0.001 0.000 0.647 43 V HN 1.035 nan 8.190 nan 0.000 0.446 44 A N 0.146 122.968 122.820 0.003 0.000 2.488 44 A HA 0.159 4.479 4.320 0.001 0.000 0.285 44 A C 1.468 179.057 177.584 0.009 0.000 1.059 44 A CA 1.233 53.273 52.037 0.006 0.000 0.977 44 A CB -0.851 18.151 19.000 0.002 0.000 0.908 44 A HN 1.016 nan 8.150 nan 0.000 0.514 45 K N 1.791 122.200 120.400 0.014 0.000 2.515 45 K HA -0.010 4.311 4.320 0.001 0.000 0.196 45 K C 0.778 177.386 176.600 0.014 0.000 1.038 45 K CA 1.532 57.827 56.287 0.014 0.000 0.967 45 K CB 0.034 32.545 32.500 0.019 0.000 0.780 45 K HN 0.781 nan 8.250 nan 0.000 0.483 46 Q N 0.241 120.051 119.800 0.016 0.000 2.303 46 Q HA 0.415 4.756 4.340 0.001 0.000 0.267 46 Q C -1.809 174.197 176.000 0.010 0.000 1.011 46 Q CA -0.760 55.052 55.803 0.015 0.000 0.740 46 Q CB 1.513 30.265 28.738 0.024 0.000 1.250 46 Q HN 0.262 nan 8.270 nan 0.000 0.458 47 L N 3.029 124.255 121.223 0.006 0.000 2.309 47 L HA 0.555 4.896 4.340 0.001 0.000 0.282 47 L C -0.525 176.346 176.870 0.002 0.000 1.036 47 L CA -0.565 54.276 54.840 0.002 0.000 0.806 47 L CB 1.982 44.041 42.059 -0.001 0.000 1.220 47 L HN 0.290 nan 8.230 nan 0.000 0.429 48 V N 5.220 125.134 119.914 0.000 0.000 2.488 48 V HA 0.426 4.546 4.120 0.001 0.000 0.293 48 V C -2.178 173.914 176.094 -0.003 0.000 1.027 48 V CA -1.231 61.070 62.300 0.000 0.000 0.862 48 V CB 1.804 33.629 31.823 0.003 0.000 1.008 48 V HN 0.652 nan 8.190 nan 0.000 0.428 49 P HA 0.143 nan 4.420 nan 0.000 0.274 49 P C 0.571 177.867 177.300 -0.006 0.000 1.246 49 P CA -0.156 62.941 63.100 -0.005 0.000 0.795 49 P CB 1.294 32.990 31.700 -0.007 0.000 1.006 50 S N -0.407 115.290 115.700 -0.005 0.000 2.631 50 S HA 0.129 4.599 4.470 0.001 0.000 0.217 50 S C 0.499 175.094 174.600 -0.009 0.000 0.958 50 S CA -0.210 57.987 58.200 -0.005 0.000 0.920 50 S CB -1.192 62.006 63.200 -0.004 0.000 0.776 50 S HN 0.690 nan 8.310 nan 0.000 0.517 51 C N -0.523 118.770 119.300 -0.011 0.000 3.312 51 C HA 0.865 5.326 4.460 0.001 0.000 0.332 51 C C -0.775 174.204 174.990 -0.017 0.000 1.340 51 C CA -0.536 58.473 59.018 -0.015 0.000 1.265 51 C CB 0.989 28.720 27.740 -0.015 0.000 1.563 51 C HN 0.391 nan 8.230 nan 0.000 0.471 52 V N -0.644 119.257 119.914 -0.023 0.000 3.078 52 V HA 0.967 5.087 4.120 0.001 0.000 0.311 52 V C -0.258 175.817 176.094 -0.033 0.000 1.138 52 V CA -0.116 62.168 62.300 -0.026 0.000 1.007 52 V CB 1.526 33.331 31.823 -0.029 0.000 1.045 52 V HN 1.388 nan 8.190 nan 0.000 0.432 53 T N 0.862 115.396 114.554 -0.034 0.000 2.771 53 T HA 0.814 5.164 4.350 0.001 0.000 0.281 53 T C -0.328 174.342 174.700 -0.050 0.000 0.982 53 T CA -0.366 61.710 62.100 -0.040 0.000 0.978 53 T CB 1.028 69.877 68.868 -0.031 0.000 0.930 53 T HN 1.984 nan 8.240 nan 0.000 0.447 54 V N 0.332 120.206 119.914 -0.067 0.000 2.808 54 V HA 0.528 4.649 4.120 0.001 0.000 0.308 54 V C -0.536 175.493 176.094 -0.108 0.000 1.099 54 V CA -1.227 61.019 62.300 -0.089 0.000 0.920 54 V CB 1.893 33.649 31.823 -0.111 0.000 1.014 54 V HN 0.906 nan 8.190 nan 0.000 0.425 55 Q N 3.850 123.592 119.800 -0.096 0.000 2.255 55 Q HA 0.393 4.733 4.340 0.001 0.000 0.280 55 Q C -0.538 175.351 176.000 -0.184 0.000 1.068 55 Q CA 0.147 55.895 55.803 -0.091 0.000 0.911 55 Q CB 0.799 29.518 28.738 -0.030 0.000 1.157 55 Q HN 0.611 nan 8.270 nan 0.000 0.380 56 R N 0.904 121.280 120.500 -0.207 0.000 2.947 56 R HA 0.476 4.816 4.340 0.001 0.000 0.253 56 R C -0.957 175.289 176.300 -0.089 0.000 1.208 56 R CA -0.744 55.112 56.100 -0.407 0.000 1.012 56 R CB 0.947 31.009 30.300 -0.397 0.000 1.267 56 R HN 0.597 nan 8.270 nan 0.000 0.473 57 c N 1.063 119.719 118.600 0.094 0.000 2.325 57 c HA 0.790 5.360 4.570 0.001 0.000 0.347 57 c C 0.827 174.947 174.090 0.049 0.000 1.263 57 c CA -0.191 56.223 56.329 0.142 0.000 1.806 57 c CB 0.149 42.794 42.510 0.226 0.000 2.405 57 c HN 0.781 nan 8.230 nan 0.000 0.537 58 G N 1.400 110.207 108.800 0.012 0.000 2.708 58 G HA2 0.833 4.793 3.960 0.001 0.000 0.289 58 G HA3 0.833 4.793 3.960 0.001 0.000 0.289 58 G C -0.365 174.522 174.900 -0.022 0.000 1.416 58 G CA 0.315 45.411 45.100 -0.007 0.000 0.829 58 G HN 1.488 nan 8.290 nan 0.000 0.480 59 G N -1.846 106.938 108.800 -0.027 0.000 2.378 59 G HA2 0.409 4.369 3.960 0.001 0.000 0.198 59 G HA3 0.409 4.369 3.960 0.001 0.000 0.198 59 G C 0.037 174.919 174.900 -0.031 0.000 1.223 59 G CA 0.331 45.404 45.100 -0.044 0.000 1.088 59 G HN 2.380 nan 8.290 nan 0.000 0.530 60 C N -2.162 117.112 119.300 -0.042 0.000 3.285 60 C HA 0.891 5.351 4.460 0.001 0.000 0.320 60 C C 0.283 175.264 174.990 -0.016 0.000 1.411 60 C CA -0.553 58.456 59.018 -0.015 0.000 1.429 60 C CB 1.135 28.878 27.740 0.006 0.000 1.812 60 C HN 1.393 nan 8.230 nan 0.000 0.454 61 c N 0.997 119.605 118.600 0.014 0.000 2.493 61 c HA 0.590 5.160 4.570 0.001 0.000 0.326 61 c C -1.714 172.415 174.090 0.064 0.000 1.200 61 c CA -0.484 55.862 56.329 0.028 0.000 1.739 61 c CB 1.052 43.576 42.510 0.023 0.000 2.300 61 c HN 0.803 nan 8.230 nan 0.000 0.500 62 P HA 0.009 nan 4.420 nan 0.000 0.278 62 P C -0.308 177.042 177.300 0.084 0.000 1.366 62 P CA 1.339 64.513 63.100 0.125 0.000 0.750 62 P CB -0.283 31.503 31.700 0.144 0.000 1.271 63 D N -1.661 118.777 120.400 0.064 0.000 2.898 63 D HA -0.017 4.624 4.640 0.001 0.000 0.254 63 D C -1.789 174.533 176.300 0.037 0.000 1.107 63 D CA -0.492 53.536 54.000 0.047 0.000 0.729 63 D CB 0.977 41.802 40.800 0.041 0.000 1.734 63 D HN -0.250 nan 8.370 nan 0.000 0.452 64 D N 0.282 120.701 120.400 0.031 0.000 2.341 64 D HA 0.521 5.161 4.640 0.001 0.000 0.245 64 D C 1.251 177.564 176.300 0.021 0.000 1.106 64 D CA 2.157 56.172 54.000 0.025 0.000 0.905 64 D CB 0.962 41.775 40.800 0.022 0.000 1.202 64 D HN 0.796 nan 8.370 nan 0.000 0.426 65 G N 2.347 111.158 108.800 0.018 0.000 2.611 65 G HA2 -0.211 3.749 3.960 0.001 0.000 0.208 65 G HA3 -0.211 3.749 3.960 0.001 0.000 0.208 65 G C 0.459 175.368 174.900 0.014 0.000 1.201 65 G CA 0.087 45.196 45.100 0.015 0.000 0.739 65 G HN 0.540 nan 8.290 nan 0.000 0.528 66 L N 1.977 123.210 121.223 0.017 0.000 2.474 66 L HA 0.586 4.926 4.340 0.001 0.000 0.259 66 L C 0.859 177.738 176.870 0.014 0.000 1.232 66 L CA 0.395 55.245 54.840 0.016 0.000 0.821 66 L CB 0.609 42.680 42.059 0.020 0.000 1.108 66 L HN 0.749 nan 8.230 nan 0.000 0.495 67 E N -0.502 119.705 120.200 0.011 0.000 2.433 67 E HA 0.312 4.662 4.350 0.001 0.000 0.278 67 E C -1.717 174.888 176.600 0.007 0.000 0.976 67 E CA -0.983 55.423 56.400 0.010 0.000 0.793 67 E CB 1.721 31.426 29.700 0.009 0.000 1.311 67 E HN 0.425 nan 8.360 nan 0.000 0.460 68 c N 2.280 120.886 118.600 0.009 0.000 2.265 68 c HA 0.711 5.281 4.570 0.001 0.000 0.332 68 c C -0.180 173.920 174.090 0.016 0.000 1.248 68 c CA 0.039 56.374 56.329 0.010 0.000 1.727 68 c CB -0.901 41.615 42.510 0.011 0.000 2.348 68 c HN 0.513 nan 8.230 nan 0.000 0.519 69 V N 4.565 124.480 119.914 0.001 0.000 3.078 69 V HA 0.802 4.922 4.120 0.001 0.000 0.311 69 V C -2.772 173.284 176.094 -0.063 0.000 1.138 69 V CA -2.066 60.221 62.300 -0.022 0.000 1.007 69 V CB 1.955 33.759 31.823 -0.032 0.000 1.045 69 V HN 0.706 nan 8.190 nan 0.000 0.432 70 P HA 0.302 nan 4.420 nan 0.000 0.279 70 P C 0.123 177.335 177.300 -0.147 0.000 1.239 70 P CA 0.216 63.164 63.100 -0.253 0.000 0.789 70 P CB 1.448 32.702 31.700 -0.743 0.000 0.933 71 T N -1.338 113.163 114.554 -0.089 0.000 3.170 71 T HA 0.490 4.841 4.350 0.001 0.000 0.288 71 T C 0.442 175.118 174.700 -0.040 0.000 0.992 71 T CA -0.407 61.660 62.100 -0.055 0.000 0.909 71 T CB -0.330 68.518 68.868 -0.034 0.000 1.133 71 T HN 0.594 nan 8.240 nan 0.000 0.530 72 G N 1.572 110.347 108.800 -0.041 0.000 2.635 72 G HA2 0.564 4.524 3.960 0.001 0.000 0.295 72 G HA3 0.564 4.524 3.960 0.001 0.000 0.295 72 G C -1.501 173.428 174.900 0.048 0.000 1.359 72 G CA -0.906 44.193 45.100 -0.002 0.000 1.232 72 G HN 0.546 nan 8.290 nan 0.000 0.597 73 Q N 1.117 120.978 119.800 0.103 0.000 2.648 73 Q HA 0.802 5.143 4.340 0.001 0.000 0.300 73 Q C -1.351 174.872 176.000 0.372 0.000 0.954 73 Q CA -1.314 54.637 55.803 0.246 0.000 0.757 73 Q CB 2.720 31.510 28.738 0.087 0.000 1.482 73 Q HN 0.945 nan 8.270 nan 0.000 0.437 74 H N -1.745 117.358 119.070 0.054 0.000 2.984 74 H HA 0.236 4.793 4.556 0.001 0.000 0.298 74 H C -1.535 173.815 175.328 0.036 0.000 1.378 74 H CA -0.857 55.211 56.048 0.033 0.000 1.241 74 H CB 0.589 30.364 29.762 0.022 0.000 1.894 74 H HN 0.641 nan 8.280 nan 0.000 0.511 75 Q N 1.397 121.212 119.800 0.025 0.000 2.286 75 Q HA 0.476 4.816 4.340 0.001 0.000 0.257 75 Q C -0.007 175.951 176.000 -0.070 0.000 0.941 75 Q CA -0.651 55.124 55.803 -0.045 0.000 0.912 75 Q CB 2.332 31.072 28.738 0.003 0.000 1.192 75 Q HN 0.403 nan 8.270 nan 0.000 0.410 76 V N 3.083 122.931 119.914 -0.109 0.000 2.581 76 V HA 0.433 4.553 4.120 0.001 0.000 0.303 76 V C 0.164 176.234 176.094 -0.040 0.000 1.041 76 V CA -1.035 61.219 62.300 -0.077 0.000 0.907 76 V CB 1.908 33.662 31.823 -0.115 0.000 0.994 76 V HN 0.551 nan 8.190 nan 0.000 0.442 77 R N 3.369 123.858 120.500 -0.017 0.000 2.198 77 R HA 0.470 4.810 4.340 0.001 0.000 0.339 77 R C -0.761 175.530 176.300 -0.014 0.000 1.020 77 R CA -0.598 55.495 56.100 -0.012 0.000 0.864 77 R CB 1.035 31.333 30.300 -0.002 0.000 1.105 77 R HN 0.586 nan 8.270 nan 0.000 0.463 78 M N 2.656 122.245 119.600 -0.018 0.000 2.077 78 M HA 0.157 4.637 4.480 0.001 0.000 0.348 78 M C 0.068 176.360 176.300 -0.013 0.000 1.252 78 M CA 0.073 55.362 55.300 -0.018 0.000 1.096 78 M CB 1.086 33.672 32.600 -0.023 0.000 1.568 78 M HN 0.226 nan 8.290 nan 0.000 0.456 79 Q N 3.867 123.661 119.800 -0.010 0.000 2.286 79 Q HA 0.307 4.647 4.340 0.001 0.000 0.267 79 Q C -0.930 175.065 176.000 -0.009 0.000 1.028 79 Q CA 0.250 56.048 55.803 -0.008 0.000 0.901 79 Q CB 0.827 29.562 28.738 -0.006 0.000 1.183 79 Q HN 0.494 nan 8.270 nan 0.000 0.392 80 I N 3.884 124.449 120.570 -0.008 0.000 2.447 80 I HA 0.232 4.402 4.170 0.001 0.000 0.287 80 I C -0.176 175.937 176.117 -0.007 0.000 1.023 80 I CA -0.743 60.553 61.300 -0.008 0.000 1.083 80 I CB 1.317 39.312 38.000 -0.009 0.000 1.245 80 I HN 0.584 nan 8.210 nan 0.000 0.434 81 L N 6.606 127.826 121.223 -0.005 0.000 2.462 81 L HA 0.221 4.561 4.340 0.001 0.000 0.272 81 L C 0.050 176.917 176.870 -0.004 0.000 1.166 81 L CA 0.333 55.171 54.840 -0.005 0.000 0.880 81 L CB 0.316 42.373 42.059 -0.003 0.000 1.142 81 L HN 0.491 nan 8.230 nan 0.000 0.473 82 M N 5.743 125.340 119.600 -0.005 0.000 2.404 82 M HA 0.526 5.006 4.480 0.001 0.000 0.338 82 M C -0.775 175.523 176.300 -0.004 0.000 1.150 82 M CA -0.387 54.911 55.300 -0.004 0.000 1.016 82 M CB 2.158 34.755 32.600 -0.006 0.000 1.672 82 M HN 0.413 nan 8.290 nan 0.000 0.448 83 I N 1.645 122.217 120.570 0.002 0.000 2.619 83 I HA 0.511 4.682 4.170 0.001 0.000 0.292 83 I C -0.830 175.296 176.117 0.016 0.000 1.100 83 I CA -0.770 60.534 61.300 0.007 0.000 1.043 83 I CB 2.522 40.534 38.000 0.021 0.000 1.239 83 I HN 0.594 nan 8.210 nan 0.000 0.420 84 R N 4.143 124.649 120.500 0.009 0.000 2.518 84 R HA 0.239 4.579 4.340 0.001 0.000 0.296 84 R C 0.214 176.522 176.300 0.013 0.000 1.080 84 R CA -0.590 55.525 56.100 0.024 0.000 0.922 84 R CB 0.403 30.704 30.300 0.003 0.000 1.184 84 R HN 0.540 nan 8.270 nan 0.000 0.445 85 Y N 6.238 126.537 120.300 -0.002 0.000 2.044 85 Y HA -0.401 4.149 4.550 0.000 0.000 0.212 85 Y C -1.159 174.740 175.900 -0.002 0.000 1.239 85 Y CA 3.293 61.392 58.100 -0.002 0.000 0.969 85 Y CB -1.571 36.888 38.460 -0.002 0.000 0.768 85 Y HN 0.660 nan 8.280 nan 0.000 0.544 86 P HA -0.255 nan 4.420 nan 0.000 0.230 86 P C 0.485 177.417 177.300 -0.612 0.000 1.124 86 P CA 2.744 65.426 63.100 -0.696 0.000 0.985 86 P CB -0.141 31.404 31.700 -0.258 0.000 0.774 87 S N -5.646 109.848 115.700 -0.342 0.000 2.671 87 S HA 0.654 5.124 4.470 0.001 0.000 0.270 87 S C -1.277 173.258 174.600 -0.108 0.000 1.166 87 S CA -0.138 57.938 58.200 -0.207 0.000 0.868 87 S CB 0.358 63.465 63.200 -0.156 0.000 1.190 87 S HN 0.150 nan 8.310 nan 0.000 0.494 88 S N 0.320 115.980 115.700 -0.067 0.000 2.599 88 S HA 0.838 5.309 4.470 0.001 0.000 0.287 88 S C -1.013 173.569 174.600 -0.031 0.000 1.105 88 S CA -0.659 57.518 58.200 -0.038 0.000 0.899 88 S CB 1.575 nan 63.200 nan 0.000 1.100 88 S HN 0.728 nan 8.310 nan 0.000 0.482 89 Q N 0.896 120.683 119.800 -0.022 0.000 2.379 89 Q HA 0.720 5.060 4.340 0.001 0.000 0.278 89 Q C -1.668 174.324 176.000 -0.013 0.000 1.068 89 Q CA -0.837 54.955 55.803 -0.019 0.000 0.816 89 Q CB 1.016 29.742 28.738 -0.020 0.000 1.387 89 Q HN 0.558 nan 8.270 nan 0.000 0.413 90 L N 2.492 123.708 121.223 -0.011 0.000 2.477 90 L HA 0.387 4.727 4.340 0.001 0.000 0.272 90 L C 0.660 177.525 176.870 -0.008 0.000 1.157 90 L CA 0.260 55.094 54.840 -0.009 0.000 0.889 90 L CB 0.247 42.302 42.059 -0.008 0.000 1.158 90 L HN 0.900 nan 8.230 nan 0.000 0.473 91 G N 2.889 111.685 108.800 -0.008 0.000 2.642 91 G HA2 0.539 4.499 3.960 0.001 0.000 0.291 91 G HA3 0.539 4.499 3.960 0.001 0.000 0.291 91 G C -1.101 173.794 174.900 -0.007 0.000 1.345 91 G CA -0.263 44.833 45.100 -0.007 0.000 1.043 91 G HN 0.597 nan 8.290 nan 0.000 0.528 92 E N -0.381 119.815 120.200 -0.007 0.000 2.378 92 E HA 0.236 4.586 4.350 0.001 0.000 0.282 92 E C -0.935 175.660 176.600 -0.008 0.000 0.910 92 E CA -0.359 56.037 56.400 -0.007 0.000 0.816 92 E CB 1.477 31.174 29.700 -0.006 0.000 1.359 92 E HN 0.450 nan 8.360 nan 0.000 0.397 93 M N 2.845 122.438 119.600 -0.011 0.000 2.367 93 M HA 0.433 4.914 4.480 0.001 0.000 0.339 93 M C -0.848 175.443 176.300 -0.016 0.000 1.177 93 M CA -0.217 55.076 55.300 -0.012 0.000 1.068 93 M CB 1.582 34.173 32.600 -0.014 0.000 1.602 93 M HN 0.416 nan 8.290 nan 0.000 0.457 94 S N 5.144 120.834 115.700 -0.016 0.000 2.500 94 S HA 0.804 5.275 4.470 0.001 0.000 0.301 94 S C -1.306 173.279 174.600 -0.025 0.000 1.092 94 S CA -0.763 57.425 58.200 -0.020 0.000 1.030 94 S CB 0.969 64.162 63.200 -0.012 0.000 1.031 94 S HN 0.613 nan 8.310 nan 0.000 0.483 95 L N 1.559 122.758 121.223 -0.039 0.000 2.491 95 L HA 0.708 5.049 4.340 0.001 0.000 0.254 95 L C -0.487 176.346 176.870 -0.062 0.000 1.048 95 L CA -1.143 53.672 54.840 -0.042 0.000 0.855 95 L CB 0.624 42.656 42.059 -0.046 0.000 1.466 95 L HN 0.762 nan 8.230 nan 0.000 0.409 96 E N -0.678 119.498 120.200 -0.040 0.000 2.338 96 E HA 0.448 4.798 4.350 0.001 0.000 0.272 96 E C -0.892 175.659 176.600 -0.082 0.000 1.029 96 E CA -0.452 55.931 56.400 -0.027 0.000 0.872 96 E CB 1.621 31.364 29.700 0.072 0.000 1.015 96 E HN 0.677 nan 8.360 nan 0.000 0.417 97 E N 2.832 122.939 120.200 -0.154 0.000 2.224 97 E HA 0.182 4.532 4.350 0.001 0.000 0.265 97 E C -1.212 175.412 176.600 0.039 0.000 0.878 97 E CA -0.713 55.566 56.400 -0.202 0.000 0.759 97 E CB 1.118 30.587 29.700 -0.384 0.000 1.164 97 E HN 0.646 nan 8.360 nan 0.000 0.414 98 H N 1.681 120.737 119.070 -0.023 0.000 2.525 98 H HA 0.138 4.694 4.556 0.000 0.000 0.339 98 H C 0.772 176.161 175.328 0.102 0.000 1.109 98 H CA -0.187 55.891 56.048 0.050 0.000 1.352 98 H CB 1.503 31.276 29.762 0.019 0.000 1.461 98 H HN 0.567 nan 8.280 nan 0.000 0.533 99 S N 1.948 117.798 115.700 0.251 0.000 2.524 99 S HA 0.104 4.574 4.470 0.001 0.000 0.222 99 S C 0.432 175.080 174.600 0.080 0.000 1.040 99 S CA -0.257 58.038 58.200 0.158 0.000 0.915 99 S CB 0.735 63.992 63.200 0.094 0.000 0.831 99 S HN 0.657 nan 8.310 nan 0.000 0.492 100 Q N -0.384 119.456 119.800 0.066 0.000 2.377 100 Q HA 0.630 4.971 4.340 0.001 0.000 0.279 100 Q C -1.771 174.238 176.000 0.016 0.000 1.049 100 Q CA -0.815 55.004 55.803 0.027 0.000 0.825 100 Q CB 2.435 31.174 28.738 0.003 0.000 1.401 100 Q HN 0.397 nan 8.270 nan 0.000 0.404 101 c N 0.526 119.131 118.600 0.009 0.000 3.080 101 c HA 0.757 5.327 4.570 0.001 0.000 0.307 101 c C -0.620 173.465 174.090 -0.008 0.000 1.311 101 c CA -0.584 55.745 56.329 0.002 0.000 1.533 101 c CB 2.265 44.790 42.510 0.025 0.000 1.970 101 c HN 0.884 nan 8.230 nan 0.000 0.467 102 E N -0.791 119.402 120.200 -0.011 0.000 2.407 102 E HA 0.363 4.713 4.350 0.001 0.000 0.279 102 E C -1.769 174.827 176.600 -0.007 0.000 1.012 102 E CA -0.482 55.912 56.400 -0.010 0.000 0.800 102 E CB 1.755 31.448 29.700 -0.011 0.000 1.276 102 E HN 0.680 nan 8.360 nan 0.000 0.452 103 c N 2.634 121.233 118.600 -0.002 0.000 2.265 103 c HA 0.534 5.105 4.570 0.001 0.000 0.332 103 c C -0.383 173.709 174.090 0.004 0.000 1.248 103 c CA -0.672 55.659 56.329 0.003 0.000 1.727 103 c CB -1.026 41.490 42.510 0.009 0.000 2.348 103 c HN 0.369 nan 8.230 nan 0.000 0.519 104 R N 3.080 123.581 120.500 0.003 0.000 2.807 104 R HA 0.568 4.908 4.340 0.001 0.000 0.276 104 R C -2.931 173.372 176.300 0.005 0.000 0.979 104 R CA -2.974 53.127 56.100 0.002 0.000 0.928 104 R CB -0.215 30.083 30.300 -0.003 0.000 1.191 104 R HN 0.274 nan 8.270 nan 0.000 0.471 105 P HA -0.021 nan 4.420 nan 0.000 0.270 105 P C -0.186 177.117 177.300 0.006 0.000 1.216 105 P CA 0.290 63.395 63.100 0.007 0.000 0.788 105 P CB 0.285 31.989 31.700 0.006 0.000 0.883 106 K N 0.648 121.052 120.400 0.007 0.000 2.382 106 K HA 0.469 4.790 4.320 0.001 0.000 0.275 106 K C 0.774 177.377 176.600 0.005 0.000 1.009 106 K CA 0.224 56.515 56.287 0.006 0.000 0.970 106 K CB -1.011 nan 32.500 nan 0.000 0.934 106 K HN 0.638 nan 8.250 nan 0.000 0.479 107 K N 0.035 120.437 120.400 0.004 0.000 2.400 107 K HA 0.698 5.019 4.320 0.001 0.000 0.253 107 K C 0.889 177.491 176.600 0.003 0.000 1.076 107 K CA 1.138 57.426 56.287 0.002 0.000 0.887 107 K CB -0.460 32.041 32.500 0.002 0.000 1.168 107 K HN 1.888 nan 8.250 nan 0.000 0.505 108 K N 0.000 120.401 120.400 0.002 0.000 2.780 108 K HA 0.000 4.320 4.320 0.001 0.000 0.191 108 K CA 0.000 nan 56.287 nan 0.000 0.838 108 K CB 0.000 nan 32.500 nan 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543