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 2vm1_1_B DATA FIRST_RESID 5 DATA SEQUENCE EGAVIACHTK QEFDTHMANG KDTGKLVIID FTASWCGPCR VIAPVFAEYA DATA SEQUENCE KKFPGAIFLK VDVDELKDVA EAYNVEAMPT FLFIKDGEKV DSVVGGRKDD DATA SEQUENCE IHTKIVALMG S 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.602 176.600 0.004 0.000 1.382 5 E CA 0.000 56.420 56.400 0.033 0.000 0.976 5 E CB 0.000 29.722 29.700 0.036 0.000 0.812 6 G N 1.442 110.236 108.800 -0.010 0.000 2.217 6 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.246 6 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.246 6 G C 0.384 175.213 174.900 -0.120 0.000 0.990 6 G CA 0.315 45.371 45.100 -0.073 0.000 0.627 6 G HN 0.593 nan 8.290 nan 0.000 0.522 7 A N -0.254 122.518 122.820 -0.080 0.000 2.337 7 A HA 0.833 5.153 4.320 -0.000 0.000 0.331 7 A C 0.086 177.626 177.584 -0.074 0.000 1.137 7 A CA -0.134 51.853 52.037 -0.083 0.000 0.807 7 A CB 1.947 20.923 19.000 -0.041 0.000 1.250 7 A HN 1.117 nan 8.150 nan 0.000 0.468 8 V N 2.455 122.329 119.914 -0.067 0.000 2.488 8 V HA 0.172 4.292 4.120 -0.000 0.000 0.277 8 V C -0.081 176.017 176.094 0.007 0.000 1.046 8 V CA 0.316 62.624 62.300 0.014 0.000 0.986 8 V CB 0.596 32.476 31.823 0.095 0.000 0.989 8 V HN 0.610 nan 8.190 nan 0.000 0.475 9 I N 4.772 125.331 120.570 -0.019 0.000 2.307 9 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 9 I C 0.717 176.756 176.117 -0.130 0.000 1.021 9 I CA -0.147 61.078 61.300 -0.124 0.000 1.224 9 I CB 1.251 39.051 38.000 -0.333 0.000 1.376 9 I HN 0.671 nan 8.210 nan 0.000 0.470 10 A N 6.275 129.016 122.820 -0.132 0.000 2.396 10 A HA 0.315 4.635 4.320 -0.000 0.000 0.279 10 A C -0.213 177.129 177.584 -0.403 0.000 1.165 10 A CA -0.244 51.626 52.037 -0.278 0.000 0.824 10 A CB -0.139 18.697 19.000 -0.275 0.000 1.100 10 A HN 0.814 nan 8.150 nan 0.000 0.516 11 C N 3.861 122.964 119.300 -0.329 0.000 2.225 11 C HA 0.372 4.832 4.460 -0.000 0.000 0.328 11 C C 1.186 176.044 174.990 -0.220 0.000 1.187 11 C CA -0.531 58.397 59.018 -0.149 0.000 1.665 11 C CB -1.170 26.622 27.740 0.087 0.000 2.253 11 C HN 0.948 nan 8.230 nan 0.000 0.497 12 H N 0.886 119.993 119.070 0.063 0.000 2.563 12 H HA 0.075 4.631 4.556 0.000 0.000 0.264 12 H C 1.191 176.549 175.328 0.050 0.000 0.957 12 H CA 0.749 56.821 56.048 0.041 0.000 1.173 12 H CB 0.447 30.229 29.762 0.033 0.000 1.420 12 H HN 0.702 nan 8.280 nan 0.000 0.551 13 T N -2.997 111.652 114.554 0.158 0.000 2.906 13 T HA 0.256 4.606 4.350 -0.000 0.000 0.295 13 T C 1.061 175.845 174.700 0.140 0.000 1.075 13 T CA -0.982 61.194 62.100 0.127 0.000 1.005 13 T CB 3.276 72.215 68.868 0.117 0.000 1.136 13 T HN -0.035 nan 8.240 nan 0.000 0.498 14 K N 0.330 120.804 120.400 0.123 0.000 2.103 14 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 14 K C 2.163 178.885 176.600 0.203 0.000 1.048 14 K CA 1.711 58.097 56.287 0.166 0.000 0.930 14 K CB -0.169 32.402 32.500 0.120 0.000 0.716 14 K HN 0.770 nan 8.250 nan 0.000 0.444 15 Q N 0.675 120.557 119.800 0.136 0.000 2.084 15 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 15 Q C 1.962 178.025 176.000 0.106 0.000 0.978 15 Q CA 1.949 57.815 55.803 0.104 0.000 0.844 15 Q CB -0.007 28.773 28.738 0.070 0.000 0.898 15 Q HN 0.408 nan 8.270 nan 0.000 0.426 16 E N -0.578 119.705 120.200 0.139 0.000 2.051 16 E HA -0.221 4.129 4.350 -0.000 0.000 0.192 16 E C 1.714 178.455 176.600 0.236 0.000 0.991 16 E CA 1.243 57.744 56.400 0.168 0.000 0.799 16 E CB -0.290 29.526 29.700 0.193 0.000 0.748 16 E HN 0.422 nan 8.360 nan 0.000 0.449 17 F N 2.153 122.160 119.950 0.094 0.000 2.065 17 F HA -0.277 4.250 4.527 -0.000 0.000 0.298 17 F C 1.836 177.686 175.800 0.082 0.000 1.112 17 F CA 2.227 60.273 58.000 0.077 0.000 1.212 17 F CB -0.369 38.658 39.000 0.045 0.000 0.975 17 F HN 0.058 nan 8.300 nan 0.000 0.476 18 D N -0.465 119.975 120.400 0.068 0.000 2.123 18 D HA -0.157 4.483 4.640 -0.000 0.000 0.196 18 D C 2.332 178.566 176.300 -0.109 0.000 0.992 18 D CA 2.001 55.977 54.000 -0.040 0.000 0.833 18 D CB -0.800 40.048 40.800 0.080 0.000 0.954 18 D HN 0.316 nan 8.370 nan 0.000 0.455 19 T N 0.358 114.857 114.554 -0.091 0.000 2.708 19 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 19 T C 1.708 176.260 174.700 -0.247 0.000 1.037 19 T CA 1.049 63.046 62.100 -0.173 0.000 1.146 19 T CB -0.275 68.461 68.868 -0.219 0.000 0.865 19 T HN 0.316 nan 8.240 nan 0.000 0.435 20 H N 0.289 119.287 119.070 -0.120 0.000 2.389 20 H HA 0.100 4.655 4.556 -0.000 0.000 0.299 20 H C 2.394 177.603 175.328 -0.199 0.000 1.081 20 H CA 0.994 56.960 56.048 -0.137 0.000 1.345 20 H CB -0.192 29.498 29.762 -0.121 0.000 1.393 20 H HN 0.269 nan 8.280 nan 0.000 0.520 21 M N 0.266 119.729 119.600 -0.228 0.000 2.086 21 M HA -0.082 4.398 4.480 -0.000 0.000 0.261 21 M C 2.654 178.870 176.300 -0.139 0.000 1.067 21 M CA 1.108 56.243 55.300 -0.274 0.000 1.116 21 M CB -0.912 31.403 32.600 -0.475 0.000 1.348 21 M HN 0.203 nan 8.290 nan 0.000 0.407 22 A N 0.292 123.041 122.820 -0.118 0.000 1.933 22 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 22 A C 1.943 179.492 177.584 -0.059 0.000 1.175 22 A CA 2.180 54.174 52.037 -0.072 0.000 0.628 22 A CB -1.044 17.918 19.000 -0.064 0.000 0.814 22 A HN 0.569 nan 8.150 nan 0.000 0.444 23 N N 0.001 118.660 118.700 -0.068 0.000 2.120 23 N HA -0.070 4.670 4.740 -0.000 0.000 0.188 23 N C 1.775 177.271 175.510 -0.022 0.000 1.024 23 N CA 2.103 55.128 53.050 -0.042 0.000 0.852 23 N CB -0.632 37.833 38.487 -0.038 0.000 1.003 23 N HN 0.287 nan 8.380 nan 0.000 0.424 24 G N 0.571 109.355 108.800 -0.028 0.000 2.459 24 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.217 24 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.217 24 G C 1.519 176.403 174.900 -0.026 0.000 1.183 24 G CA 1.029 46.111 45.100 -0.029 0.000 0.776 24 G HN 0.415 nan 8.290 nan 0.000 0.552 25 K N 0.094 120.475 120.400 -0.031 0.000 2.057 25 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 25 K C 1.984 178.576 176.600 -0.014 0.000 1.049 25 K CA 1.601 57.876 56.287 -0.019 0.000 0.931 25 K CB -0.130 32.359 32.500 -0.017 0.000 0.714 25 K HN 0.128 nan 8.250 nan 0.000 0.440 26 D N -0.368 120.021 120.400 -0.017 0.000 2.219 26 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 26 D C 1.495 177.790 176.300 -0.008 0.000 0.970 26 D CA 1.544 55.536 54.000 -0.013 0.000 0.851 26 D CB 0.074 40.864 40.800 -0.017 0.000 0.943 26 D HN 0.451 nan 8.370 nan 0.000 0.488 27 T N -4.033 110.517 114.554 -0.007 0.000 3.092 27 T HA 0.392 4.742 4.350 -0.000 0.000 0.258 27 T C 1.454 176.154 174.700 0.000 0.000 1.031 27 T CA 0.302 62.401 62.100 -0.001 0.000 0.925 27 T CB 0.566 69.437 68.868 0.004 0.000 1.036 27 T HN 0.129 nan 8.240 nan 0.000 0.544 28 G N 1.739 110.537 108.800 -0.003 0.000 2.176 28 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.252 28 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.252 28 G C -0.181 174.716 174.900 -0.005 0.000 1.024 28 G CA 0.087 45.185 45.100 -0.003 0.000 0.755 28 G HN 0.659 nan 8.290 nan 0.000 0.507 29 K N -0.683 119.713 120.400 -0.008 0.000 2.110 29 K HA 0.601 4.921 4.320 -0.000 0.000 0.263 29 K C 0.333 176.915 176.600 -0.031 0.000 0.975 29 K CA -1.110 55.169 56.287 -0.012 0.000 0.895 29 K CB 1.770 34.267 32.500 -0.005 0.000 1.060 29 K HN 0.145 nan 8.250 nan 0.000 0.448 30 L N 2.777 123.973 121.223 -0.045 0.000 2.453 30 L HA 0.101 4.441 4.340 -0.000 0.000 0.272 30 L C -0.955 175.839 176.870 -0.126 0.000 1.182 30 L CA 0.232 55.030 54.840 -0.071 0.000 0.858 30 L CB 0.792 42.797 42.059 -0.089 0.000 1.120 30 L HN 0.266 nan 8.230 nan 0.000 0.474 31 V N 6.637 126.474 119.914 -0.128 0.000 2.459 31 V HA 0.459 4.579 4.120 -0.000 0.000 0.295 31 V C -0.209 175.731 176.094 -0.258 0.000 1.029 31 V CA -0.462 61.723 62.300 -0.191 0.000 0.874 31 V CB 1.550 33.287 31.823 -0.143 0.000 0.985 31 V HN 0.604 nan 8.190 nan 0.000 0.438 32 I N 5.773 126.103 120.570 -0.400 0.000 2.389 32 I HA 0.500 4.670 4.170 -0.000 0.000 0.288 32 I C -0.333 175.677 176.117 -0.178 0.000 0.999 32 I CA -0.088 60.954 61.300 -0.430 0.000 1.129 32 I CB 1.549 39.195 38.000 -0.591 0.000 1.288 32 I HN 0.388 nan 8.210 nan 0.000 0.444 33 I N 4.838 125.262 120.570 -0.244 0.000 2.339 33 I HA 0.284 4.454 4.170 -0.000 0.000 0.290 33 I C -0.467 175.367 176.117 -0.471 0.000 0.994 33 I CA -0.468 60.629 61.300 -0.339 0.000 1.191 33 I CB 1.295 38.984 38.000 -0.519 0.000 1.343 33 I HN 0.487 nan 8.210 nan 0.000 0.458 34 D N 7.211 127.258 120.400 -0.588 0.000 2.396 34 D HA 0.252 4.892 4.640 -0.000 0.000 0.225 34 D C -0.858 174.940 176.300 -0.837 0.000 1.121 34 D CA -0.294 53.145 54.000 -0.934 0.000 0.853 34 D CB 0.412 40.468 40.800 -1.238 0.000 1.043 34 D HN 0.116 nan 8.370 nan 0.000 0.500 35 F N 2.559 122.132 119.950 -0.627 0.000 2.445 35 F HA 0.297 4.824 4.527 -0.000 0.000 0.359 35 F C 1.302 176.814 175.800 -0.481 0.000 1.101 35 F CA 0.006 57.734 58.000 -0.452 0.000 1.177 35 F CB 1.481 40.273 39.000 -0.347 0.000 1.110 35 F HN 0.116 nan 8.300 nan 0.000 0.522 36 T N 2.168 116.567 114.554 -0.258 0.000 2.838 36 T HA 0.904 5.254 4.350 -0.000 0.000 0.292 36 T C -1.456 173.009 174.700 -0.392 0.000 1.113 36 T CA -0.569 61.327 62.100 -0.340 0.000 1.008 36 T CB 1.536 70.212 68.868 -0.319 0.000 1.259 36 T HN 0.774 nan 8.240 nan 0.000 0.520 37 A N 0.520 123.000 122.820 -0.566 0.000 2.604 37 A HA 0.628 4.948 4.320 -0.000 0.000 0.295 37 A C 0.815 177.986 177.584 -0.689 0.000 1.067 37 A CA -0.254 51.302 52.037 -0.801 0.000 0.683 37 A CB 0.870 18.831 19.000 -1.731 0.000 1.281 37 A HN 0.692 nan 8.150 nan 0.000 0.407 38 S N 0.396 115.807 115.700 -0.481 0.000 2.419 38 S HA -0.101 4.369 4.470 -0.000 0.000 0.233 38 S C 1.156 175.679 174.600 -0.129 0.000 1.016 38 S CA 1.805 59.880 58.200 -0.207 0.000 0.974 38 S CB -0.297 62.877 63.200 -0.042 0.000 0.786 38 S HN 0.854 nan 8.310 nan 0.000 0.492 39 W N -0.620 120.678 121.300 -0.003 0.000 3.278 39 W HA 0.452 5.112 4.660 -0.000 0.000 0.308 39 W C 0.277 176.794 176.519 -0.003 0.000 1.253 39 W CA -0.824 56.520 57.345 -0.002 0.000 1.759 39 W CB -0.985 28.473 29.460 -0.003 0.000 1.093 39 W HN 0.148 nan 8.180 nan 0.000 0.648 40 C N 3.973 123.155 119.300 -0.196 0.000 2.192 40 C HA 0.533 4.993 4.460 -0.000 0.000 0.337 40 C C 2.175 177.142 174.990 -0.040 0.000 1.103 40 C CA 0.517 59.464 59.018 -0.119 0.000 1.581 40 C CB -0.644 26.811 27.740 -0.475 0.000 2.070 40 C HN 0.505 nan 8.230 nan 0.000 0.485 41 G N 6.447 115.279 108.800 0.053 0.000 2.491 41 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.218 41 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.218 41 G C -0.590 174.323 174.900 0.021 0.000 1.180 41 G CA 1.192 46.314 45.100 0.037 0.000 0.774 41 G HN 0.605 nan 8.290 nan 0.000 0.562 42 P HA -0.019 nan 4.420 nan 0.000 0.218 42 P C 1.883 179.199 177.300 0.026 0.000 1.148 42 P CA 0.897 64.021 63.100 0.039 0.000 0.822 42 P CB -0.139 31.595 31.700 0.057 0.000 0.784 43 C N -0.565 118.718 119.300 -0.028 0.000 2.413 43 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 43 C C 2.646 177.615 174.990 -0.034 0.000 1.236 43 C CA 0.799 59.778 59.018 -0.066 0.000 1.735 43 C CB -1.498 26.128 27.740 -0.190 0.000 2.031 43 C HN 0.278 nan 8.230 nan 0.000 0.474 44 R N 0.430 120.906 120.500 -0.040 0.000 2.096 44 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 44 R C 2.041 178.344 176.300 0.004 0.000 1.127 44 R CA 1.234 57.321 56.100 -0.022 0.000 0.968 44 R CB -0.635 29.651 30.300 -0.023 0.000 0.861 44 R HN 0.441 nan 8.270 nan 0.000 0.440 45 V N 1.404 121.327 119.914 0.015 0.000 2.343 45 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 45 V C 2.174 178.285 176.094 0.028 0.000 1.051 45 V CA 1.607 63.920 62.300 0.022 0.000 1.036 45 V CB -0.306 31.535 31.823 0.029 0.000 0.654 45 V HN 0.298 nan 8.190 nan 0.000 0.451 46 I N -0.349 120.253 120.570 0.054 0.000 3.419 46 I HA 0.020 4.190 4.170 -0.000 0.000 0.286 46 I C 2.377 178.549 176.117 0.093 0.000 1.268 46 I CA 0.784 62.131 61.300 0.078 0.000 1.414 46 I CB -0.171 37.919 38.000 0.149 0.000 1.074 46 I HN 0.249 nan 8.210 nan 0.000 0.457 47 A N 2.239 125.105 122.820 0.077 0.000 1.884 47 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 47 A C -0.143 177.491 177.584 0.084 0.000 1.197 47 A CA 2.136 54.228 52.037 0.093 0.000 0.637 47 A CB -2.146 16.877 19.000 0.038 0.000 0.827 47 A HN 0.348 nan 8.150 nan 0.000 0.450 48 P HA -0.070 nan 4.420 nan 0.000 0.218 48 P C 1.572 178.818 177.300 -0.089 0.000 1.149 48 P CA 1.204 64.288 63.100 -0.027 0.000 0.817 48 P CB -0.162 31.517 31.700 -0.036 0.000 0.785 49 V N -0.980 118.863 119.914 -0.118 0.000 2.358 49 V HA -0.221 3.899 4.120 -0.000 0.000 0.246 49 V C 2.194 178.012 176.094 -0.459 0.000 1.047 49 V CA 1.545 63.650 62.300 -0.326 0.000 1.035 49 V CB -1.339 30.298 31.823 -0.310 0.000 0.658 49 V HN -0.010 nan 8.190 nan 0.000 0.452 50 F N 1.588 121.375 119.950 -0.271 0.000 2.126 50 F HA -0.210 4.317 4.527 -0.000 0.000 0.299 50 F C 2.305 178.035 175.800 -0.117 0.000 1.096 50 F CA 1.444 59.402 58.000 -0.069 0.000 1.255 50 F CB -0.602 38.488 39.000 0.150 0.000 0.997 50 F HN 0.082 nan 8.300 nan 0.000 0.479 51 A N -0.455 122.321 122.820 -0.073 0.000 1.933 51 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 51 A C 2.231 179.654 177.584 -0.268 0.000 1.175 51 A CA 1.708 53.635 52.037 -0.185 0.000 0.628 51 A CB -0.970 17.987 19.000 -0.072 0.000 0.814 51 A HN 0.553 nan 8.150 nan 0.000 0.444 52 E N -0.962 119.089 120.200 -0.247 0.000 2.058 52 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 52 E C 1.768 178.279 176.600 -0.149 0.000 0.997 52 E CA 1.498 57.772 56.400 -0.210 0.000 0.801 52 E CB -0.318 29.246 29.700 -0.227 0.000 0.746 52 E HN 0.816 nan 8.360 nan 0.000 0.450 53 Y N -0.042 120.138 120.300 -0.200 0.000 2.207 53 Y HA -0.232 4.318 4.550 0.000 0.000 0.287 53 Y C 2.516 178.053 175.900 -0.605 0.000 1.156 53 Y CA 0.146 58.167 58.100 -0.132 0.000 1.182 53 Y CB -0.172 38.347 38.460 0.098 0.000 0.979 53 Y HN 0.210 nan 8.280 nan 0.000 0.521 54 A N 0.489 122.632 122.820 -1.128 0.000 1.940 54 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 54 A C 2.156 179.432 177.584 -0.513 0.000 1.176 54 A CA 1.612 52.797 52.037 -1.420 0.000 0.631 54 A CB -0.345 18.038 19.000 -1.028 0.000 0.814 54 A HN 0.237 nan 8.150 nan 0.000 0.446 55 K N -0.126 120.080 120.400 -0.324 0.000 2.116 55 K HA -0.024 4.296 4.320 -0.000 0.000 0.203 55 K C 1.802 178.298 176.600 -0.172 0.000 1.052 55 K CA 1.194 57.369 56.287 -0.188 0.000 0.952 55 K CB -0.227 32.183 32.500 -0.150 0.000 0.729 55 K HN 0.523 nan 8.250 nan 0.000 0.446 56 K N -0.317 119.957 120.400 -0.210 0.000 2.217 56 K HA -0.021 4.299 4.320 -0.000 0.000 0.202 56 K C 0.295 176.535 176.600 -0.600 0.000 1.051 56 K CA 0.805 56.849 56.287 -0.405 0.000 0.952 56 K CB 0.099 32.311 32.500 -0.480 0.000 0.736 56 K HN 0.018 nan 8.250 nan 0.000 0.453 57 F N 0.756 120.709 119.950 0.006 0.000 2.523 57 F HA 0.215 4.742 4.527 0.000 0.000 0.322 57 F C -1.876 173.994 175.800 0.116 0.000 1.361 57 F CA -1.993 56.066 58.000 0.099 0.000 1.151 57 F CB 1.344 40.495 39.000 0.251 0.000 1.391 57 F HN -0.113 nan 8.300 nan 0.000 0.566 58 P HA -0.079 nan 4.420 nan 0.000 0.226 58 P C 1.572 178.955 177.300 0.138 0.000 1.153 58 P CA 0.968 64.129 63.100 0.102 0.000 0.777 58 P CB 0.259 31.977 31.700 0.030 0.000 0.794 59 G N -0.667 108.232 108.800 0.164 0.000 2.920 59 G HA2 0.255 4.215 3.960 -0.000 0.000 0.208 59 G HA3 0.255 4.215 3.960 -0.000 0.000 0.208 59 G C 0.587 175.565 174.900 0.130 0.000 1.159 59 G CA 0.365 45.542 45.100 0.129 0.000 0.784 59 G HN 0.495 nan 8.290 nan 0.000 0.535 60 A N -0.262 122.681 122.820 0.205 0.000 2.354 60 A HA 0.778 5.098 4.320 -0.000 0.000 0.321 60 A C -0.767 176.902 177.584 0.141 0.000 1.125 60 A CA -0.732 51.365 52.037 0.100 0.000 0.799 60 A CB 1.259 20.258 19.000 -0.002 0.000 1.293 60 A HN 0.120 nan 8.150 nan 0.000 0.452 61 I N 1.152 121.697 120.570 -0.041 0.000 2.321 61 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 61 I C -1.323 174.711 176.117 -0.139 0.000 0.998 61 I CA -0.057 61.249 61.300 0.010 0.000 1.227 61 I CB 0.971 38.958 38.000 -0.021 0.000 1.368 61 I HN 0.459 nan 8.210 nan 0.000 0.466 62 F N 6.986 126.886 119.950 -0.083 0.000 2.361 62 F HA 0.499 5.026 4.527 0.001 0.000 0.364 62 F C -0.100 175.703 175.800 0.005 0.000 1.117 62 F CA -0.477 57.477 58.000 -0.076 0.000 1.071 62 F CB 0.914 39.723 39.000 -0.319 0.000 1.188 62 F HN 0.132 nan 8.300 nan 0.000 0.464 63 L N 3.554 124.875 121.223 0.163 0.000 2.325 63 L HA 0.571 4.911 4.340 -0.000 0.000 0.278 63 L C -0.316 176.580 176.870 0.044 0.000 1.023 63 L CA -1.000 53.868 54.840 0.047 0.000 0.811 63 L CB 2.152 44.187 42.059 -0.040 0.000 1.249 63 L HN 0.468 nan 8.230 nan 0.000 0.431 64 K N 2.194 122.564 120.400 -0.050 0.000 2.413 64 K HA 0.617 4.937 4.320 -0.000 0.000 0.257 64 K C -1.695 174.749 176.600 -0.260 0.000 0.946 64 K CA -0.498 55.690 56.287 -0.164 0.000 0.823 64 K CB 1.897 34.353 32.500 -0.074 0.000 1.109 64 K HN 0.381 nan 8.250 nan 0.000 0.427 65 V N 4.163 123.840 119.914 -0.395 0.000 2.444 65 V HA 0.147 4.267 4.120 -0.000 0.000 0.294 65 V C -0.484 175.470 176.094 -0.233 0.000 1.022 65 V CA -0.924 61.163 62.300 -0.354 0.000 0.850 65 V CB 1.483 32.965 31.823 -0.568 0.000 0.992 65 V HN 0.832 nan 8.190 nan 0.000 0.426 66 D N 3.644 123.959 120.400 -0.141 0.000 2.317 66 D HA 0.102 4.742 4.640 -0.000 0.000 0.252 66 D C 1.150 177.437 176.300 -0.021 0.000 1.174 66 D CA -0.203 53.742 54.000 -0.092 0.000 0.866 66 D CB 2.211 42.984 40.800 -0.046 0.000 1.127 66 D HN 0.453 nan 8.370 nan 0.000 0.467 67 V N 1.490 121.403 119.914 -0.001 0.000 2.970 67 V HA -0.091 4.029 4.120 -0.000 0.000 0.260 67 V C 1.181 177.331 176.094 0.095 0.000 1.100 67 V CA 1.102 63.446 62.300 0.073 0.000 1.122 67 V CB -0.136 31.739 31.823 0.087 0.000 0.721 67 V HN 0.396 nan 8.190 nan 0.000 0.483 68 D N 0.380 120.843 120.400 0.105 0.000 2.271 68 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 68 D C 2.045 178.393 176.300 0.080 0.000 0.967 68 D CA 1.331 55.407 54.000 0.126 0.000 0.867 68 D CB 0.365 41.276 40.800 0.187 0.000 0.960 68 D HN 0.710 nan 8.370 nan 0.000 0.509 69 E N 0.235 120.472 120.200 0.062 0.000 2.076 69 E HA 0.005 4.355 4.350 -0.000 0.000 0.190 69 E C 0.536 177.164 176.600 0.046 0.000 0.979 69 E CA 0.403 56.839 56.400 0.060 0.000 0.807 69 E CB 0.330 30.078 29.700 0.079 0.000 0.761 69 E HN 0.118 nan 8.360 nan 0.000 0.454 70 L N 1.736 122.976 121.223 0.028 0.000 2.709 70 L HA 0.288 4.628 4.340 -0.000 0.000 0.236 70 L C 0.763 177.643 176.870 0.016 0.000 1.266 70 L CA -0.311 54.534 54.840 0.009 0.000 0.987 70 L CB 0.891 42.924 42.059 -0.043 0.000 1.306 70 L HN -0.018 nan 8.230 nan 0.000 0.467 71 K N 0.597 121.012 120.400 0.027 0.000 2.103 71 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 71 K C 1.609 178.213 176.600 0.008 0.000 1.048 71 K CA 1.788 58.090 56.287 0.025 0.000 0.930 71 K CB 0.094 32.610 32.500 0.027 0.000 0.716 71 K HN 0.602 nan 8.250 nan 0.000 0.444 72 D N 0.635 121.038 120.400 0.006 0.000 2.144 72 D HA -0.123 4.517 4.640 -0.000 0.000 0.200 72 D C 1.858 178.157 176.300 -0.003 0.000 0.978 72 D CA 0.965 54.965 54.000 0.000 0.000 0.833 72 D CB -0.506 40.299 40.800 0.008 0.000 0.961 72 D HN 0.001 nan 8.370 nan 0.000 0.470 73 V N 1.518 121.427 119.914 -0.008 0.000 2.358 73 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 73 V C 2.944 179.104 176.094 0.109 0.000 1.047 73 V CA 1.679 63.982 62.300 0.004 0.000 1.035 73 V CB -0.972 30.698 31.823 -0.254 0.000 0.658 73 V HN 0.371 nan 8.190 nan 0.000 0.452 74 A N 0.312 123.158 122.820 0.043 0.000 1.883 74 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 74 A C 2.208 179.710 177.584 -0.137 0.000 1.186 74 A CA 2.261 54.222 52.037 -0.127 0.000 0.624 74 A CB -0.583 18.372 19.000 -0.075 0.000 0.822 74 A HN 0.567 nan 8.150 nan 0.000 0.444 75 E N 0.383 120.543 120.200 -0.067 0.000 2.058 75 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 75 E C 1.973 178.521 176.600 -0.087 0.000 0.997 75 E CA 1.825 58.184 56.400 -0.068 0.000 0.801 75 E CB -0.569 29.105 29.700 -0.043 0.000 0.746 75 E HN 0.468 nan 8.360 nan 0.000 0.450 76 A N -0.656 122.111 122.820 -0.089 0.000 1.978 76 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 76 A C 1.672 179.056 177.584 -0.334 0.000 1.170 76 A CA 1.488 53.410 52.037 -0.191 0.000 0.636 76 A CB -0.801 18.080 19.000 -0.198 0.000 0.810 76 A HN 0.463 nan 8.150 nan 0.000 0.448 77 Y N -0.396 119.836 120.300 -0.114 0.000 2.461 77 Y HA 0.132 4.682 4.550 -0.000 0.000 0.277 77 Y C 0.454 176.237 175.900 -0.196 0.000 1.182 77 Y CA 0.198 58.211 58.100 -0.145 0.000 1.276 77 Y CB -0.635 37.711 38.460 -0.190 0.000 1.087 77 Y HN 0.514 nan 8.280 nan 0.000 0.519 78 N N -0.955 117.691 118.700 -0.090 0.000 2.727 78 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 78 N C -1.052 174.388 175.510 -0.118 0.000 1.048 78 N CA 0.091 53.090 53.050 -0.085 0.000 0.714 78 N CB -1.421 37.037 38.487 -0.049 0.000 0.959 78 N HN -0.044 nan 8.380 nan 0.000 0.544 79 V N 0.910 120.696 119.914 -0.214 0.000 2.425 79 V HA -0.033 4.087 4.120 -0.000 0.000 0.276 79 V C 1.149 177.169 176.094 -0.123 0.000 1.017 79 V CA 0.975 63.120 62.300 -0.259 0.000 1.062 79 V CB 0.769 32.299 31.823 -0.489 0.000 0.997 79 V HN 0.308 nan 8.190 nan 0.000 0.476 80 E N 3.431 123.586 120.200 -0.075 0.000 2.887 80 E HA 0.583 4.933 4.350 -0.000 0.000 0.206 80 E C 0.001 176.599 176.600 -0.003 0.000 0.983 80 E CA 0.023 56.405 56.400 -0.029 0.000 1.141 80 E CB 1.306 30.993 29.700 -0.022 0.000 1.061 80 E HN 0.784 nan 8.360 nan 0.000 0.468 81 A N 1.067 123.885 122.820 -0.005 0.000 2.605 81 A HA 0.719 5.039 4.320 -0.000 0.000 0.294 81 A C -1.452 176.141 177.584 0.016 0.000 1.062 81 A CA -0.746 51.306 52.037 0.025 0.000 0.682 81 A CB 1.382 20.402 19.000 0.032 0.000 1.278 81 A HN 0.047 nan 8.150 nan 0.000 0.410 82 M N 2.558 122.185 119.600 0.047 0.000 2.327 82 M HA 0.424 4.904 4.480 -0.000 0.000 0.298 82 M C -2.711 173.593 176.300 0.008 0.000 1.065 82 M CA -2.014 53.287 55.300 0.003 0.000 0.916 82 M CB 1.525 34.151 32.600 0.045 0.000 1.630 82 M HN 0.557 nan 8.290 nan 0.000 0.442 83 P HA 0.280 nan 4.420 nan 0.000 0.272 83 P C -0.667 176.532 177.300 -0.168 0.000 1.223 83 P CA -0.055 62.924 63.100 -0.201 0.000 0.784 83 P CB 0.615 32.157 31.700 -0.263 0.000 0.923 84 T N 1.958 116.346 114.554 -0.278 0.000 2.807 84 T HA 0.534 4.884 4.350 -0.000 0.000 0.279 84 T C -0.624 173.851 174.700 -0.375 0.000 0.993 84 T CA -0.063 61.946 62.100 -0.151 0.000 0.970 84 T CB 0.263 69.093 68.868 -0.063 0.000 0.950 84 T HN 0.114 nan 8.240 nan 0.000 0.441 85 F N 2.905 122.878 119.950 0.039 0.000 2.426 85 F HA 0.552 5.079 4.527 -0.000 0.000 0.348 85 F C 0.037 175.772 175.800 -0.108 0.000 1.124 85 F CA -1.034 56.903 58.000 -0.104 0.000 1.008 85 F CB 0.981 39.903 39.000 -0.131 0.000 1.139 85 F HN 0.155 nan 8.300 nan 0.000 0.452 86 L N 3.569 124.757 121.223 -0.058 0.000 2.331 86 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 86 L C -1.078 175.596 176.870 -0.326 0.000 1.022 86 L CA -0.811 54.012 54.840 -0.028 0.000 0.812 86 L CB 1.625 43.731 42.059 0.078 0.000 1.257 86 L HN 0.437 nan 8.230 nan 0.000 0.435 87 F N 3.232 123.214 119.950 0.054 0.000 2.426 87 F HA 0.497 5.024 4.527 -0.000 0.000 0.348 87 F C 0.000 175.800 175.800 0.000 0.000 1.124 87 F CA -0.638 57.358 58.000 -0.006 0.000 1.008 87 F CB 1.432 40.417 39.000 -0.025 0.000 1.139 87 F HN 0.083 nan 8.300 nan 0.000 0.452 88 I N 3.307 123.930 120.570 0.088 0.000 2.433 88 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 88 I C -0.550 175.590 176.117 0.038 0.000 1.001 88 I CA -0.965 60.375 61.300 0.067 0.000 1.119 88 I CB 1.685 39.701 38.000 0.027 0.000 1.289 88 I HN 0.435 nan 8.210 nan 0.000 0.438 89 K N 3.928 124.355 120.400 0.045 0.000 2.468 89 K HA 0.349 4.669 4.320 -0.000 0.000 0.252 89 K C -0.482 176.131 176.600 0.022 0.000 0.932 89 K CA -0.255 56.045 56.287 0.020 0.000 0.794 89 K CB 1.020 33.529 32.500 0.015 0.000 1.241 89 K HN 0.497 nan 8.250 nan 0.000 0.428 90 D N 3.400 123.806 120.400 0.010 0.000 2.686 90 D HA -0.180 4.460 4.640 -0.000 0.000 0.235 90 D C 0.587 176.900 176.300 0.021 0.000 1.160 90 D CA 2.288 56.294 54.000 0.011 0.000 0.645 90 D CB -1.055 39.751 40.800 0.010 0.000 1.039 90 D HN 0.971 nan 8.370 nan 0.000 0.423 91 G N -0.422 108.393 108.800 0.025 0.000 2.166 91 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 91 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 91 G C -0.059 174.882 174.900 0.068 0.000 0.986 91 G CA 0.735 45.859 45.100 0.041 0.000 0.683 91 G HN 0.500 nan 8.290 nan 0.000 0.527 92 E N -0.194 120.048 120.200 0.070 0.000 2.222 92 E HA 0.365 4.715 4.350 -0.000 0.000 0.267 92 E C 0.011 176.680 176.600 0.116 0.000 0.884 92 E CA -0.997 55.456 56.400 0.087 0.000 0.764 92 E CB 1.637 31.373 29.700 0.060 0.000 1.169 92 E HN 0.376 nan 8.360 nan 0.000 0.413 93 K N 1.725 122.220 120.400 0.158 0.000 2.412 93 K HA 0.082 4.402 4.320 -0.000 0.000 0.284 93 K C 0.758 177.437 176.600 0.132 0.000 1.046 93 K CA 0.081 56.475 56.287 0.179 0.000 0.999 93 K CB 0.351 32.989 32.500 0.230 0.000 0.941 93 K HN 0.376 nan 8.250 nan 0.000 0.474 94 V N -0.367 119.628 119.914 0.134 0.000 3.635 94 V HA 0.313 4.433 4.120 -0.000 0.000 0.266 94 V C 0.148 176.288 176.094 0.076 0.000 1.316 94 V CA 0.128 62.479 62.300 0.086 0.000 1.060 94 V CB 0.269 32.123 31.823 0.051 0.000 0.820 94 V HN 0.774 nan 8.190 nan 0.000 0.447 95 D N -0.287 120.205 120.400 0.154 0.000 2.665 95 D HA 0.642 5.282 4.640 -0.000 0.000 0.287 95 D C -1.338 175.184 176.300 0.370 0.000 1.266 95 D CA 0.692 54.770 54.000 0.130 0.000 0.830 95 D CB 2.456 43.168 40.800 -0.147 0.000 1.356 95 D HN 0.510 nan 8.370 nan 0.000 0.437 96 S N -0.741 115.155 115.700 0.326 0.000 2.547 96 S HA 0.729 5.199 4.470 -0.000 0.000 0.270 96 S C -1.657 173.168 174.600 0.375 0.000 1.150 96 S CA -0.681 57.770 58.200 0.418 0.000 0.850 96 S CB 1.542 64.890 63.200 0.247 0.000 1.118 96 S HN 0.217 nan 8.310 nan 0.000 0.461 97 V N 1.920 122.110 119.914 0.460 0.000 2.577 97 V HA 0.673 4.793 4.120 -0.000 0.000 0.303 97 V C -0.239 176.063 176.094 0.346 0.000 1.042 97 V CA -0.615 61.903 62.300 0.363 0.000 0.872 97 V CB 1.696 33.754 31.823 0.393 0.000 0.998 97 V HN 1.131 nan 8.190 nan 0.000 0.423 98 V N 1.958 122.010 119.914 0.229 0.000 2.532 98 V HA 1.071 5.191 4.120 -0.000 0.000 0.295 98 V C 0.476 176.684 176.094 0.190 0.000 1.041 98 V CA 0.164 62.574 62.300 0.184 0.000 0.926 98 V CB 0.658 32.548 31.823 0.111 0.000 0.992 98 V HN 1.800 nan 8.190 nan 0.000 0.457 99 G N 2.662 111.574 108.800 0.186 0.000 2.795 99 G HA2 0.195 4.155 3.960 -0.000 0.000 0.664 99 G HA3 0.195 4.155 3.960 -0.000 0.000 0.664 99 G C 0.289 175.337 174.900 0.246 0.000 1.381 99 G CA -0.343 44.861 45.100 0.173 0.000 0.853 99 G HN 2.090 nan 8.290 nan 0.000 0.545 100 G N 0.011 108.923 108.800 0.187 0.000 3.197 100 G HA2 0.440 4.400 3.960 -0.000 0.000 0.257 100 G HA3 0.440 4.400 3.960 -0.000 0.000 0.257 100 G C 0.631 175.605 174.900 0.124 0.000 0.835 100 G CA -0.126 45.082 45.100 0.181 0.000 2.001 100 G HN 0.664 nan 8.290 nan 0.000 0.625 101 R N 1.114 121.687 120.500 0.122 0.000 3.171 101 R HA 0.169 4.509 4.340 -0.000 0.000 0.241 101 R C 1.034 177.382 176.300 0.081 0.000 1.421 101 R CA -0.384 55.772 56.100 0.093 0.000 1.444 101 R CB 0.637 30.998 30.300 0.101 0.000 1.247 101 R HN 0.356 nan 8.270 nan 0.000 0.636 102 K N 0.737 121.193 120.400 0.093 0.000 2.034 102 K HA -0.270 4.050 4.320 -0.000 0.000 0.214 102 K C 1.267 178.009 176.600 0.236 0.000 1.051 102 K CA 2.206 58.588 56.287 0.158 0.000 0.931 102 K CB -0.009 32.564 32.500 0.120 0.000 0.715 102 K HN 0.311 nan 8.250 nan 0.000 0.446 103 D N 0.487 120.981 120.400 0.157 0.000 2.149 103 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 103 D C 1.428 177.802 176.300 0.123 0.000 0.972 103 D CA 1.071 55.161 54.000 0.149 0.000 0.835 103 D CB 0.012 40.870 40.800 0.097 0.000 0.966 103 D HN 0.072 nan 8.370 nan 0.000 0.476 104 D N -0.270 120.181 120.400 0.085 0.000 2.149 104 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 104 D C 2.127 178.440 176.300 0.021 0.000 0.990 104 D CA 0.626 54.651 54.000 0.040 0.000 0.839 104 D CB -0.187 40.642 40.800 0.048 0.000 0.948 104 D HN 0.363 nan 8.370 nan 0.000 0.460 105 I N 0.258 120.879 120.570 0.085 0.000 2.142 105 I HA -0.283 3.887 4.170 -0.000 0.000 0.240 105 I C 2.507 178.606 176.117 -0.030 0.000 1.078 105 I CA 1.184 62.563 61.300 0.132 0.000 1.343 105 I CB -0.383 37.705 38.000 0.148 0.000 1.046 105 I HN 0.196 nan 8.210 nan 0.000 0.405 106 H N 1.015 119.959 119.070 -0.211 0.000 2.319 106 H HA -0.175 4.381 4.556 0.000 0.000 0.299 106 H C 2.182 177.384 175.328 -0.209 0.000 1.092 106 H CA 2.256 58.078 56.048 -0.377 0.000 1.302 106 H CB 0.021 29.628 29.762 -0.259 0.000 1.373 106 H HN 0.254 nan 8.280 nan 0.000 0.497 107 T N 1.140 115.620 114.554 -0.123 0.000 2.665 107 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 107 T C 2.073 176.605 174.700 -0.279 0.000 1.035 107 T CA 1.742 63.741 62.100 -0.168 0.000 1.151 107 T CB -0.066 68.762 68.868 -0.066 0.000 0.862 107 T HN 0.406 nan 8.240 nan 0.000 0.438 108 K N 0.384 120.584 120.400 -0.332 0.000 2.057 108 K HA 0.064 4.384 4.320 -0.000 0.000 0.206 108 K C 2.273 178.575 176.600 -0.496 0.000 1.050 108 K CA 1.024 57.009 56.287 -0.503 0.000 0.935 108 K CB -0.299 31.666 32.500 -0.892 0.000 0.715 108 K HN 0.334 nan 8.250 nan 0.000 0.439 109 I N 0.687 120.984 120.570 -0.454 0.000 2.179 109 I HA -0.287 3.883 4.170 -0.000 0.000 0.242 109 I C 2.237 178.016 176.117 -0.562 0.000 1.088 109 I CA 1.057 62.039 61.300 -0.531 0.000 1.357 109 I CB -0.384 37.105 38.000 -0.851 0.000 1.051 109 I HN -0.077 nan 8.210 nan 0.000 0.409 110 V N 1.221 120.809 119.914 -0.543 0.000 2.282 110 V HA -0.359 3.761 4.120 -0.000 0.000 0.249 110 V C 2.759 178.733 176.094 -0.200 0.000 1.057 110 V CA 2.218 64.338 62.300 -0.301 0.000 1.032 110 V CB -1.127 30.529 31.823 -0.278 0.000 0.645 110 V HN 0.531 nan 8.190 nan 0.000 0.447 111 A N -0.550 122.140 122.820 -0.217 0.000 1.908 111 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 111 A C 2.194 179.691 177.584 -0.144 0.000 1.181 111 A CA 1.948 53.890 52.037 -0.159 0.000 0.627 111 A CB -0.528 18.370 19.000 -0.169 0.000 0.818 111 A HN 0.519 nan 8.150 nan 0.000 0.445 112 L N -1.109 120.003 121.223 -0.185 0.000 2.240 112 L HA -0.096 4.244 4.340 -0.000 0.000 0.211 112 L C 2.640 179.447 176.870 -0.104 0.000 1.106 112 L CA 0.470 55.226 54.840 -0.140 0.000 0.793 112 L CB -0.298 41.672 42.059 -0.149 0.000 0.927 112 L HN 0.316 nan 8.230 nan 0.000 0.446 113 M N -0.678 118.849 119.600 -0.122 0.000 2.156 113 M HA 0.073 4.553 4.480 -0.000 0.000 0.264 113 M C 1.783 178.066 176.300 -0.028 0.000 1.067 113 M CA 1.308 56.571 55.300 -0.062 0.000 1.131 113 M CB -1.346 31.231 32.600 -0.039 0.000 1.368 113 M HN 0.368 nan 8.290 nan 0.000 0.416 114 G N 0.921 109.699 108.800 -0.037 0.000 2.179 114 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 114 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 114 G C 0.253 175.154 174.900 0.002 0.000 1.010 114 G CA 1.009 46.096 45.100 -0.021 0.000 0.736 114 G HN 0.948 nan 8.290 nan 0.000 0.513 115 S N 0.000 115.713 115.700 0.021 0.000 2.498 115 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 115 S CA 0.000 nan 58.200 nan 0.000 1.107 115 S CB 0.000 nan 63.200 nan 0.000 0.593 115 S HN 0.000 nan 8.310 nan 0.000 0.517