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 2wrn_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 0.000 177.308 177.300 0.014 0.000 1.155 2 P CA 0.000 63.104 63.100 0.007 0.000 0.800 2 P CB 0.000 31.703 31.700 0.004 0.000 0.726 3 K N 0.778 121.188 120.400 0.017 0.000 2.751 3 K HA 0.159 4.479 4.320 0.001 0.000 0.252 3 K C 0.195 176.823 176.600 0.046 0.000 1.277 3 K CA -0.537 55.770 56.287 0.032 0.000 1.226 3 K CB -0.138 32.379 32.500 0.029 0.000 1.658 3 K HN 0.300 nan 8.250 nan 0.000 0.303 4 K N 1.053 121.477 120.400 0.040 0.000 2.456 4 K HA -0.188 4.132 4.320 0.001 0.000 0.254 4 K C -0.754 175.841 176.600 -0.009 0.000 1.032 4 K CA 0.582 56.881 56.287 0.020 0.000 1.133 4 K CB 0.098 32.620 32.500 0.036 0.000 0.755 4 K HN 0.070 nan 8.250 nan 0.000 0.469 5 V N 6.618 126.497 119.914 -0.059 0.000 2.604 5 V HA 0.463 4.583 4.120 0.001 0.000 0.305 5 V C 0.323 176.318 176.094 -0.166 0.000 1.043 5 V CA -0.839 61.393 62.300 -0.113 0.000 0.888 5 V CB 1.531 33.310 31.823 -0.072 0.000 0.995 5 V HN 0.684 nan 8.190 nan 0.000 0.429 6 L N 2.421 123.488 121.223 -0.261 0.000 2.664 6 L HA 0.919 5.259 4.340 0.001 0.000 0.253 6 L C -0.300 176.456 176.870 -0.190 0.000 1.293 6 L CA -0.786 53.899 54.840 -0.260 0.000 1.280 6 L CB 1.735 43.526 42.059 -0.446 0.000 1.993 6 L HN 0.737 nan 8.230 nan 0.000 0.577 7 T N -1.539 112.913 114.554 -0.169 0.000 4.391 7 T HA 0.557 4.907 4.350 0.001 0.000 0.384 7 T C -0.607 174.040 174.700 -0.088 0.000 1.000 7 T CA -0.480 61.550 62.100 -0.116 0.000 1.038 7 T CB 0.750 69.572 68.868 -0.077 0.000 1.175 7 T HN 1.042 nan 8.240 nan 0.000 0.466 8 G N 0.914 109.663 108.800 -0.085 0.000 2.782 8 G HA2 0.820 4.781 3.960 0.001 0.000 0.304 8 G HA3 0.820 4.781 3.960 0.001 0.000 0.304 8 G C -0.881 173.988 174.900 -0.051 0.000 1.315 8 G CA -0.219 44.846 45.100 -0.059 0.000 0.791 8 G HN 1.508 nan 8.290 nan 0.000 0.519 9 V N -0.959 118.926 119.914 -0.048 0.000 2.481 9 V HA 0.711 4.832 4.120 0.001 0.000 0.286 9 V C 0.193 176.260 176.094 -0.045 0.000 1.042 9 V CA -1.001 61.276 62.300 -0.037 0.000 0.928 9 V CB 1.137 32.944 31.823 -0.027 0.000 0.986 9 V HN 0.629 nan 8.190 nan 0.000 0.462 10 V N 5.191 125.094 119.914 -0.020 0.000 2.455 10 V HA 0.274 4.395 4.120 0.001 0.000 0.273 10 V C 1.061 177.158 176.094 0.004 0.000 1.045 10 V CA 0.389 62.683 62.300 -0.010 0.000 0.976 10 V CB 0.834 32.667 31.823 0.017 0.000 0.993 10 V HN 1.088 nan 8.190 nan 0.000 0.475 11 V N 0.974 120.885 119.914 -0.005 0.000 3.346 11 V HA 0.528 4.649 4.120 0.001 0.000 0.309 11 V C 0.355 176.498 176.094 0.083 0.000 1.457 11 V CA 0.441 62.766 62.300 0.042 0.000 1.069 11 V CB 0.519 32.348 31.823 0.010 0.000 0.944 11 V HN 0.784 nan 8.190 nan 0.000 0.449 12 S N 1.693 117.428 115.700 0.058 0.000 2.605 12 S HA 0.427 4.898 4.470 0.001 0.000 0.279 12 S C -0.800 173.833 174.600 0.055 0.000 1.166 12 S CA 0.234 58.475 58.200 0.068 0.000 0.975 12 S CB 1.645 64.894 63.200 0.081 0.000 1.111 12 S HN 0.698 nan 8.310 nan 0.000 0.465 13 D N 3.519 123.951 120.400 0.054 0.000 2.582 13 D HA 0.127 4.768 4.640 0.001 0.000 0.246 13 D C 0.162 176.490 176.300 0.046 0.000 1.334 13 D CA -0.406 53.624 54.000 0.049 0.000 0.805 13 D CB 0.099 40.929 40.800 0.050 0.000 1.087 13 D HN 0.552 nan 8.370 nan 0.000 0.499 14 K N 0.442 120.870 120.400 0.048 0.000 2.643 14 K HA 0.146 4.466 4.320 0.001 0.000 0.193 14 K C 0.687 177.312 176.600 0.041 0.000 1.027 14 K CA 0.432 56.745 56.287 0.043 0.000 1.033 14 K CB 0.086 32.612 32.500 0.045 0.000 0.827 14 K HN 0.283 nan 8.250 nan 0.000 0.500 15 M N -0.110 119.516 119.600 0.045 0.000 2.796 15 M HA 0.201 4.681 4.480 0.001 0.000 0.303 15 M C -0.804 175.524 176.300 0.047 0.000 1.240 15 M CA -0.850 54.478 55.300 0.046 0.000 0.831 15 M CB 2.262 34.894 32.600 0.053 0.000 1.750 15 M HN -0.133 nan 8.290 nan 0.000 0.484 16 Q N 0.748 120.579 119.800 0.052 0.000 2.322 16 Q HA 0.286 4.626 4.340 0.001 0.000 0.256 16 Q C -0.636 175.408 176.000 0.073 0.000 0.960 16 Q CA -0.203 55.633 55.803 0.054 0.000 0.934 16 Q CB 0.817 29.587 28.738 0.052 0.000 1.200 16 Q HN 0.490 nan 8.270 nan 0.000 0.435 17 K N -0.282 120.149 120.400 0.052 0.000 3.274 17 K HA -0.204 4.117 4.320 0.001 0.000 0.305 17 K C -0.517 176.089 176.600 0.010 0.000 1.225 17 K CA 1.156 57.453 56.287 0.018 0.000 0.904 17 K CB -1.354 31.224 32.500 0.129 0.000 1.227 17 K HN 0.557 nan 8.250 nan 0.000 0.453 18 T N 0.165 114.755 114.554 0.059 0.000 2.908 18 T HA 0.656 5.006 4.350 0.001 0.000 0.290 18 T C -0.758 173.971 174.700 0.047 0.000 1.034 18 T CA -0.394 61.753 62.100 0.079 0.000 1.010 18 T CB 2.388 71.318 68.868 0.103 0.000 1.068 18 T HN 0.194 nan 8.240 nan 0.000 0.481 19 V N -0.410 119.529 119.914 0.042 0.000 2.697 19 V HA 0.554 4.674 4.120 0.001 0.000 0.300 19 V C -0.191 175.922 176.094 0.032 0.000 1.115 19 V CA -0.989 61.330 62.300 0.033 0.000 0.912 19 V CB 1.048 32.882 31.823 0.018 0.000 1.024 19 V HN 0.823 nan 8.190 nan 0.000 0.431 20 T N 3.819 118.394 114.554 0.034 0.000 2.918 20 T HA 0.572 4.922 4.350 0.001 0.000 0.302 20 T C -0.072 174.625 174.700 -0.005 0.000 1.045 20 T CA -0.027 62.087 62.100 0.025 0.000 1.114 20 T CB 1.355 70.232 68.868 0.016 0.000 0.965 20 T HN 0.842 nan 8.240 nan 0.000 0.540 21 V N 3.634 123.548 119.914 -0.001 0.000 2.686 21 V HA 0.373 4.494 4.120 0.001 0.000 0.306 21 V C -0.648 175.431 176.094 -0.026 0.000 1.065 21 V CA -0.928 61.355 62.300 -0.027 0.000 0.894 21 V CB 1.965 33.767 31.823 -0.035 0.000 1.004 21 V HN 0.647 nan 8.190 nan 0.000 0.424 22 L N 5.947 127.115 121.223 -0.092 0.000 2.260 22 L HA 0.598 4.938 4.340 0.001 0.000 0.289 22 L C -0.398 176.451 176.870 -0.035 0.000 1.057 22 L CA 0.286 55.061 54.840 -0.109 0.000 0.811 22 L CB 1.368 43.292 42.059 -0.224 0.000 1.184 22 L HN 0.487 nan 8.230 nan 0.000 0.429 23 V N 5.623 125.558 119.914 0.035 0.000 2.350 23 V HA 0.395 4.515 4.120 0.001 0.000 0.285 23 V C 0.169 176.295 176.094 0.054 0.000 1.014 23 V CA -0.765 61.558 62.300 0.038 0.000 0.831 23 V CB 1.177 33.033 31.823 0.054 0.000 1.000 23 V HN 0.753 nan 8.190 nan 0.000 0.433 24 E N 4.311 124.527 120.200 0.025 0.000 2.359 24 E HA 0.801 5.151 4.350 0.001 0.000 0.255 24 E C -0.339 176.293 176.600 0.053 0.000 1.191 24 E CA -0.876 55.548 56.400 0.039 0.000 0.952 24 E CB 1.089 30.801 29.700 0.020 0.000 1.152 24 E HN 0.743 nan 8.360 nan 0.000 0.496 25 R N -0.155 120.389 120.500 0.074 0.000 3.070 25 R HA 0.189 4.530 4.340 0.001 0.000 0.249 25 R C -1.212 175.163 176.300 0.125 0.000 1.124 25 R CA -0.609 55.555 56.100 0.107 0.000 1.111 25 R CB 0.391 30.779 30.300 0.147 0.000 1.268 25 R HN 0.341 nan 8.270 nan 0.000 0.466 26 Q N 2.129 121.977 119.800 0.079 0.000 2.171 26 Q HA 0.752 5.092 4.340 0.001 0.000 0.217 26 Q C -0.646 175.445 176.000 0.151 0.000 0.995 26 Q CA -0.798 54.996 55.803 -0.014 0.000 0.979 26 Q CB 1.072 29.796 28.738 -0.023 0.000 1.152 26 Q HN 0.633 nan 8.270 nan 0.000 0.525 27 F N -4.275 115.688 119.950 0.022 0.000 2.690 27 F HA 0.303 4.830 4.527 0.000 0.000 0.314 27 F C -3.310 172.510 175.800 0.033 0.000 1.057 27 F CA -2.272 55.739 58.000 0.019 0.000 0.998 27 F CB -0.276 38.728 39.000 0.007 0.000 1.249 27 F HN 0.226 nan 8.300 nan 0.000 0.486 28 P HA 0.093 nan 4.420 nan 0.000 0.267 28 P C -0.372 177.125 177.300 0.329 0.000 1.205 28 P CA 0.364 63.589 63.100 0.207 0.000 0.765 28 P CB 0.269 32.067 31.700 0.164 0.000 0.828 29 H N 6.815 125.966 119.070 0.134 0.000 2.790 29 H HA 0.040 4.596 4.556 0.001 0.000 0.358 29 H C -1.453 173.951 175.328 0.126 0.000 1.103 29 H CA -1.314 54.835 56.048 0.169 0.000 1.426 29 H CB 0.562 30.389 29.762 0.108 0.000 1.424 29 H HN 0.307 nan 8.280 nan 0.000 0.599 30 P HA -0.177 nan 4.420 nan 0.000 0.213 30 P C 1.532 178.919 177.300 0.145 0.000 1.170 30 P CA 0.857 63.926 63.100 -0.052 0.000 0.889 30 P CB 0.365 31.924 31.700 -0.236 0.000 0.782 31 L N -2.488 118.871 121.223 0.226 0.000 2.529 31 L HA 0.164 4.504 4.340 0.001 0.000 0.223 31 L C 1.762 178.703 176.870 0.118 0.000 1.113 31 L CA 0.845 55.731 54.840 0.076 0.000 0.861 31 L CB -0.730 41.215 42.059 -0.190 0.000 1.012 31 L HN -0.091 nan 8.230 nan 0.000 0.461 32 Y N -1.847 118.498 120.300 0.075 0.000 2.453 32 Y HA 0.354 4.904 4.550 0.001 0.000 0.247 32 Y C 1.894 177.750 175.900 -0.073 0.000 1.124 32 Y CA -0.171 57.779 58.100 -0.250 0.000 1.243 32 Y CB 0.584 38.609 38.460 -0.725 0.000 1.213 32 Y HN 0.163 nan 8.280 nan 0.000 0.523 33 G N 1.692 110.631 108.800 0.231 0.000 2.270 33 G HA2 -0.390 3.570 3.960 0.001 0.000 0.268 33 G HA3 -0.390 3.570 3.960 0.001 0.000 0.268 33 G C 0.628 175.597 174.900 0.115 0.000 0.982 33 G CA 0.825 46.021 45.100 0.161 0.000 0.628 33 G HN 0.358 nan 8.290 nan 0.000 0.544 34 K N 0.316 120.772 120.400 0.094 0.000 2.229 34 K HA 0.330 4.650 4.320 0.001 0.000 0.250 34 K C 0.698 177.319 176.600 0.036 0.000 1.016 34 K CA 0.528 56.841 56.287 0.043 0.000 0.866 34 K CB 0.238 32.747 32.500 0.015 0.000 1.028 34 K HN 0.394 nan 8.250 nan 0.000 0.514 35 V N 3.949 123.853 119.914 -0.017 0.000 2.217 35 V HA 0.233 4.353 4.120 0.001 0.000 0.264 35 V C 0.307 176.312 176.094 -0.149 0.000 1.107 35 V CA -0.768 61.492 62.300 -0.067 0.000 0.913 35 V CB -0.854 30.945 31.823 -0.040 0.000 1.153 35 V HN 0.511 nan 8.190 nan 0.000 0.469 36 I N 0.019 120.425 120.570 -0.274 0.000 2.474 36 I HA 0.553 4.723 4.170 0.001 0.000 0.287 36 I C 0.367 176.178 176.117 -0.511 0.000 1.048 36 I CA -0.381 60.712 61.300 -0.346 0.000 1.383 36 I CB 0.664 38.461 38.000 -0.339 0.000 1.412 36 I HN 0.300 nan 8.210 nan 0.000 0.531 37 K N 3.901 124.140 120.400 -0.268 0.000 2.362 37 K HA 0.625 4.945 4.320 0.001 0.000 0.245 37 K C -0.493 176.034 176.600 -0.121 0.000 1.040 37 K CA -0.895 55.286 56.287 -0.178 0.000 0.961 37 K CB 0.727 33.184 32.500 -0.072 0.000 1.252 37 K HN 0.608 nan 8.250 nan 0.000 0.503 38 R N 0.400 120.908 120.500 0.014 0.000 3.776 38 R HA 0.037 4.378 4.340 0.001 0.000 0.314 38 R C -1.487 174.876 176.300 0.106 0.000 0.920 38 R CA -0.043 56.118 56.100 0.102 0.000 1.117 38 R CB 0.122 30.583 30.300 0.268 0.000 1.365 38 R HN 0.761 nan 8.270 nan 0.000 0.437 39 S N 2.503 118.245 115.700 0.070 0.000 2.693 39 S HA 0.685 5.155 4.470 0.001 0.000 0.276 39 S C -0.426 174.196 174.600 0.036 0.000 1.192 39 S CA -0.598 57.635 58.200 0.054 0.000 0.994 39 S CB 1.790 65.007 63.200 0.027 0.000 1.012 39 S HN 0.534 nan 8.310 nan 0.000 0.550 40 K N 0.476 120.887 120.400 0.017 0.000 2.523 40 K HA 0.355 4.675 4.320 0.001 0.000 0.257 40 K C -1.709 174.818 176.600 -0.123 0.000 0.932 40 K CA -0.671 55.566 56.287 -0.084 0.000 0.812 40 K CB 1.322 33.740 32.500 -0.137 0.000 1.326 40 K HN 0.837 nan 8.250 nan 0.000 0.433 41 K N 3.208 123.473 120.400 -0.225 0.000 2.293 41 K HA 0.309 4.629 4.320 0.001 0.000 0.267 41 K C -1.162 175.299 176.600 -0.231 0.000 1.010 41 K CA -0.741 55.450 56.287 -0.159 0.000 0.875 41 K CB 0.798 33.210 32.500 -0.147 0.000 1.106 41 K HN 0.274 nan 8.250 nan 0.000 0.450 42 Y N 1.637 121.905 120.300 -0.053 0.000 2.457 42 Y HA 0.345 4.895 4.550 0.000 0.000 0.333 42 Y C 0.121 176.042 175.900 0.035 0.000 1.119 42 Y CA -1.210 56.894 58.100 0.008 0.000 1.143 42 Y CB 1.433 39.849 38.460 -0.074 0.000 1.230 42 Y HN 0.346 nan 8.280 nan 0.000 0.469 43 L N 3.105 124.480 121.223 0.254 0.000 2.264 43 L HA 0.625 4.965 4.340 0.001 0.000 0.287 43 L C 0.102 177.100 176.870 0.214 0.000 1.039 43 L CA -0.587 54.357 54.840 0.174 0.000 0.829 43 L CB 0.396 42.533 42.059 0.130 0.000 1.211 43 L HN 0.750 nan 8.230 nan 0.000 0.427 44 A N 2.173 125.086 122.820 0.154 0.000 2.256 44 A HA 0.485 4.805 4.320 0.001 0.000 0.318 44 A C -0.945 176.717 177.584 0.130 0.000 1.103 44 A CA -0.404 51.719 52.037 0.143 0.000 0.860 44 A CB 0.631 19.654 19.000 0.038 0.000 1.182 44 A HN 0.730 nan 8.150 nan 0.000 0.501 45 H N 0.283 119.377 119.070 0.039 0.000 2.541 45 H HA 0.467 5.024 4.556 0.000 0.000 0.316 45 H C -1.411 173.932 175.328 0.024 0.000 1.043 45 H CA -0.462 55.605 56.048 0.032 0.000 1.232 45 H CB 0.956 30.737 29.762 0.032 0.000 1.406 45 H HN 0.486 nan 8.280 nan 0.000 0.469 46 D N 7.663 127.730 120.400 -0.555 0.000 2.493 46 D HA 0.148 4.788 4.640 0.001 0.000 0.235 46 D C -1.818 174.209 176.300 -0.456 0.000 1.117 46 D CA -2.489 51.314 54.000 -0.328 0.000 0.930 46 D CB 1.317 42.099 40.800 -0.031 0.000 1.010 46 D HN 0.400 nan 8.370 nan 0.000 0.514 47 P HA -0.145 nan 4.420 nan 0.000 0.210 47 P C 1.076 178.365 177.300 -0.019 0.000 1.191 47 P CA 0.989 64.003 63.100 -0.143 0.000 0.917 47 P CB 0.513 32.270 31.700 0.095 0.000 0.778 48 E N -0.607 119.601 120.200 0.014 0.000 2.273 48 E HA -0.176 4.174 4.350 0.001 0.000 0.198 48 E C 0.181 176.776 176.600 -0.008 0.000 1.002 48 E CA 0.498 56.902 56.400 0.007 0.000 0.828 48 E CB -0.338 29.358 29.700 -0.007 0.000 0.747 48 E HN 0.244 nan 8.360 nan 0.000 0.491 49 E N 0.137 120.342 120.200 0.008 0.000 2.271 49 E HA -0.213 4.138 4.350 0.001 0.000 0.223 49 E C -0.162 176.421 176.600 -0.029 0.000 1.223 49 E CA 0.969 57.380 56.400 0.017 0.000 0.704 49 E CB -1.226 28.478 29.700 0.007 0.000 1.194 49 E HN 0.540 nan 8.360 nan 0.000 0.375 50 K N -0.252 120.079 120.400 -0.115 0.000 2.726 50 K HA 0.207 4.528 4.320 0.001 0.000 0.209 50 K C -0.505 175.738 176.600 -0.595 0.000 1.082 50 K CA -0.296 55.798 56.287 -0.320 0.000 1.081 50 K CB 0.341 32.617 32.500 -0.372 0.000 0.830 50 K HN 0.039 nan 8.250 nan 0.000 0.470 51 Y N 1.997 122.282 120.300 -0.025 0.000 2.327 51 Y HA 0.264 4.815 4.550 0.001 0.000 0.325 51 Y C -0.180 175.712 175.900 -0.014 0.000 0.999 51 Y CA -1.240 56.848 58.100 -0.020 0.000 1.195 51 Y CB 1.387 39.831 38.460 -0.026 0.000 1.132 51 Y HN 0.025 nan 8.280 nan 0.000 0.455 52 K N 2.792 123.250 120.400 0.096 0.000 2.419 52 K HA 0.507 4.828 4.320 0.001 0.000 0.246 52 K C -0.921 175.721 176.600 0.071 0.000 1.037 52 K CA -0.898 55.427 56.287 0.064 0.000 0.982 52 K CB 1.142 33.659 32.500 0.029 0.000 1.283 52 K HN 0.784 nan 8.250 nan 0.000 0.500 53 L N 0.193 121.448 121.223 0.053 0.000 2.360 53 L HA 0.351 4.691 4.340 0.001 0.000 0.276 53 L C 0.415 177.312 176.870 0.044 0.000 1.121 53 L CA 1.264 56.134 54.840 0.050 0.000 0.845 53 L CB 0.100 42.188 42.059 0.049 0.000 1.143 53 L HN 1.047 nan 8.230 nan 0.000 0.452 54 G N 2.594 111.420 108.800 0.043 0.000 2.157 54 G HA2 -0.165 3.796 3.960 0.001 0.000 0.118 54 G HA3 -0.165 3.796 3.960 0.001 0.000 0.118 54 G C -0.712 174.210 174.900 0.037 0.000 1.032 54 G CA -0.270 44.852 45.100 0.037 0.000 0.697 54 G HN 0.662 nan 8.290 nan 0.000 0.495 55 D N -0.629 119.797 120.400 0.043 0.000 2.269 55 D HA 0.633 5.273 4.640 0.001 0.000 0.244 55 D C -0.036 176.280 176.300 0.026 0.000 0.992 55 D CA -0.411 53.620 54.000 0.051 0.000 0.894 55 D CB 2.334 43.193 40.800 0.099 0.000 1.248 55 D HN 0.110 nan 8.370 nan 0.000 0.468 56 V N 2.157 122.085 119.914 0.023 0.000 2.284 56 V HA 0.371 4.491 4.120 0.001 0.000 0.274 56 V C 0.069 176.159 176.094 -0.007 0.000 1.023 56 V CA -0.612 61.688 62.300 -0.000 0.000 0.808 56 V CB 0.679 32.502 31.823 0.001 0.000 1.035 56 V HN 0.461 nan 8.190 nan 0.000 0.445 57 V N 1.771 121.661 119.914 -0.041 0.000 3.177 57 V HA 0.682 4.802 4.120 0.001 0.000 0.319 57 V C -0.263 175.774 176.094 -0.094 0.000 1.125 57 V CA -1.046 61.211 62.300 -0.071 0.000 1.029 57 V CB 2.096 33.828 31.823 -0.152 0.000 1.119 57 V HN 0.703 nan 8.190 nan 0.000 0.452 58 E N 1.460 121.599 120.200 -0.103 0.000 2.092 58 E HA 0.498 4.849 4.350 0.001 0.000 0.271 58 E C -1.090 175.425 176.600 -0.141 0.000 0.919 58 E CA -0.559 55.776 56.400 -0.108 0.000 0.760 58 E CB 1.574 31.232 29.700 -0.070 0.000 1.106 58 E HN 0.443 nan 8.360 nan 0.000 0.408 59 I N 3.552 124.007 120.570 -0.193 0.000 2.499 59 I HA 0.406 4.576 4.170 0.001 0.000 0.296 59 I C 0.238 176.249 176.117 -0.176 0.000 0.992 59 I CA -0.604 60.567 61.300 -0.215 0.000 1.297 59 I CB 1.118 38.898 38.000 -0.368 0.000 1.410 59 I HN 0.587 nan 8.210 nan 0.000 0.507 60 I N 3.435 123.991 120.570 -0.022 0.000 2.689 60 I HA 0.288 4.458 4.170 0.001 0.000 0.299 60 I C 0.134 176.481 176.117 0.384 0.000 1.059 60 I CA -0.731 60.620 61.300 0.085 0.000 1.055 60 I CB 2.151 40.182 38.000 0.052 0.000 1.243 60 I HN 0.627 nan 8.210 nan 0.000 0.425 61 E N 4.337 124.750 120.200 0.354 0.000 2.415 61 E HA 0.199 4.549 4.350 0.001 0.000 0.260 61 E C -1.160 175.467 176.600 0.045 0.000 1.016 61 E CA 0.243 56.818 56.400 0.291 0.000 0.924 61 E CB 0.642 30.451 29.700 0.182 0.000 0.961 61 E HN 0.598 nan 8.360 nan 0.000 0.459 62 S N 3.432 119.055 115.700 -0.129 0.000 2.732 62 S HA 0.399 4.870 4.470 0.001 0.000 0.293 62 S C -0.779 173.733 174.600 -0.147 0.000 1.159 62 S CA -0.922 57.224 58.200 -0.091 0.000 0.847 62 S CB 1.396 64.581 63.200 -0.025 0.000 1.169 62 S HN 0.560 nan 8.310 nan 0.000 0.501 63 R N 1.487 121.931 120.500 -0.093 0.000 2.389 63 R HA 0.250 4.590 4.340 0.001 0.000 0.295 63 R C -2.705 173.530 176.300 -0.109 0.000 1.075 63 R CA -1.398 54.646 56.100 -0.093 0.000 1.005 63 R CB -0.135 30.127 30.300 -0.063 0.000 0.987 63 R HN 0.264 nan 8.270 nan 0.000 0.452 64 P HA -0.083 nan 4.420 nan 0.000 0.261 64 P C -0.027 177.217 177.300 -0.093 0.000 1.165 64 P CA 0.629 63.665 63.100 -0.107 0.000 0.759 64 P CB 0.363 32.010 31.700 -0.089 0.000 0.772 65 I N 0.510 121.024 120.570 -0.093 0.000 4.139 65 I HA 0.061 4.231 4.170 0.001 0.000 0.320 65 I C 0.756 176.828 176.117 -0.076 0.000 1.290 65 I CA 0.382 61.615 61.300 -0.111 0.000 1.253 65 I CB 0.328 38.225 38.000 -0.170 0.000 1.122 65 I HN 0.422 nan 8.210 nan 0.000 0.421 66 S N -0.546 115.125 115.700 -0.049 0.000 2.655 66 S HA 0.309 4.779 4.470 0.001 0.000 0.266 66 S C -0.718 173.869 174.600 -0.020 0.000 1.149 66 S CA -0.991 57.193 58.200 -0.027 0.000 0.818 66 S CB 1.952 65.147 63.200 -0.008 0.000 1.130 66 S HN 0.029 nan 8.310 nan 0.000 0.476 67 K N 0.421 120.814 120.400 -0.011 0.000 2.285 67 K HA 0.184 4.504 4.320 0.001 0.000 0.255 67 K C 0.908 177.508 176.600 0.000 0.000 1.000 67 K CA 0.451 56.733 56.287 -0.008 0.000 0.887 67 K CB 0.119 32.617 32.500 -0.003 0.000 0.997 67 K HN 0.724 nan 8.250 nan 0.000 0.510 68 R N 0.180 120.682 120.500 0.003 0.000 3.692 68 R HA -0.337 4.003 4.340 0.001 0.000 0.302 68 R C -0.171 176.146 176.300 0.027 0.000 0.595 68 R CA 2.201 58.313 56.100 0.020 0.000 1.154 68 R CB -1.609 28.709 30.300 0.030 0.000 0.832 68 R HN 0.778 nan 8.270 nan 0.000 0.575 69 K N 2.414 122.842 120.400 0.047 0.000 2.356 69 K HA -0.171 4.149 4.320 0.001 0.000 0.252 69 K C -0.185 176.408 176.600 -0.011 0.000 1.187 69 K CA 1.223 57.547 56.287 0.062 0.000 1.227 69 K CB 0.125 32.661 32.500 0.060 0.000 0.758 69 K HN 0.252 nan 8.250 nan 0.000 0.510 70 R N 3.538 124.002 120.500 -0.060 0.000 2.569 70 R HA 0.271 4.612 4.340 0.001 0.000 0.429 70 R C -1.469 174.427 176.300 -0.672 0.000 0.994 70 R CA -0.222 55.682 56.100 -0.326 0.000 1.089 70 R CB 0.430 30.482 30.300 -0.412 0.000 1.420 70 R HN 0.365 nan 8.270 nan 0.000 0.615 71 F N -1.234 118.739 119.950 0.038 0.000 2.662 71 F HA 0.583 5.110 4.527 0.000 0.000 0.312 71 F C 0.179 175.992 175.800 0.021 0.000 1.113 71 F CA -0.865 57.139 58.000 0.007 0.000 0.951 71 F CB 1.670 40.657 39.000 -0.022 0.000 1.344 71 F HN -0.253 nan 8.300 nan 0.000 0.462 72 R N -0.180 120.454 120.500 0.224 0.000 2.905 72 R HA 0.842 5.183 4.340 0.001 0.000 0.260 72 R C -1.823 174.481 176.300 0.007 0.000 1.086 72 R CA -1.240 54.928 56.100 0.114 0.000 0.978 72 R CB 2.344 32.706 30.300 0.103 0.000 1.215 72 R HN 0.327 nan 8.270 nan 0.000 0.480 73 V N 3.151 123.015 119.914 -0.084 0.000 2.311 73 V HA 0.068 4.188 4.120 0.001 0.000 0.275 73 V C 1.154 177.169 176.094 -0.131 0.000 1.022 73 V CA -0.301 61.865 62.300 -0.222 0.000 0.830 73 V CB 1.062 32.534 31.823 -0.585 0.000 1.012 73 V HN 0.626 nan 8.190 nan 0.000 0.452 74 L N 5.639 126.815 121.223 -0.078 0.000 1.921 74 L HA 0.004 4.344 4.340 0.001 0.000 0.219 74 L C 1.235 178.117 176.870 0.020 0.000 1.081 74 L CA 2.202 57.031 54.840 -0.018 0.000 0.771 74 L CB -0.269 41.778 42.059 -0.020 0.000 0.888 74 L HN 0.904 nan 8.230 nan 0.000 0.433 75 R N -2.024 118.486 120.500 0.016 0.000 2.844 75 R HA 0.522 4.862 4.340 0.001 0.000 0.264 75 R C -1.268 175.094 176.300 0.102 0.000 1.077 75 R CA -0.929 55.236 56.100 0.108 0.000 0.953 75 R CB 0.807 31.156 30.300 0.082 0.000 1.272 75 R HN 0.038 nan 8.270 nan 0.000 0.447 76 L N 0.479 121.813 121.223 0.187 0.000 2.375 76 L HA 0.434 4.774 4.340 0.001 0.000 0.268 76 L C 0.068 176.980 176.870 0.071 0.000 1.058 76 L CA -0.251 54.682 54.840 0.156 0.000 0.803 76 L CB 2.149 44.340 42.059 0.219 0.000 1.212 76 L HN 0.675 nan 8.230 nan 0.000 0.451 77 V N 1.041 120.982 119.914 0.045 0.000 2.690 77 V HA 0.253 4.373 4.120 0.001 0.000 0.240 77 V C -0.216 175.893 176.094 0.024 0.000 1.078 77 V CA 0.828 63.142 62.300 0.024 0.000 1.102 77 V CB -0.275 31.553 31.823 0.008 0.000 0.800 77 V HN 0.903 nan 8.190 nan 0.000 0.479 78 E N -0.752 119.465 120.200 0.028 0.000 2.451 78 E HA 0.390 4.741 4.350 0.001 0.000 0.295 78 E C -1.041 175.576 176.600 0.028 0.000 0.966 78 E CA -0.308 56.106 56.400 0.023 0.000 0.808 78 E CB 1.486 31.195 29.700 0.015 0.000 1.242 78 E HN -0.004 nan 8.360 nan 0.000 0.412 79 S N 1.811 117.526 115.700 0.026 0.000 2.586 79 S HA 0.676 5.147 4.470 0.001 0.000 0.274 79 S C 0.496 175.108 174.600 0.019 0.000 1.281 79 S CA 0.779 58.995 58.200 0.027 0.000 1.035 79 S CB 0.769 63.980 63.200 0.018 0.000 0.962 79 S HN 1.367 nan 8.310 nan 0.000 0.512 80 G N 4.002 112.814 108.800 0.021 0.000 2.943 80 G HA2 -0.057 3.903 3.960 0.001 0.000 0.250 80 G HA3 -0.057 3.903 3.960 0.001 0.000 0.250 80 G C -0.411 174.499 174.900 0.016 0.000 0.996 80 G CA -0.727 44.383 45.100 0.016 0.000 1.248 80 G HN 0.594 nan 8.290 nan 0.000 0.589 81 R N 1.821 122.333 120.500 0.019 0.000 2.583 81 R HA 0.221 4.562 4.340 0.001 0.000 0.329 81 R C 1.697 178.011 176.300 0.023 0.000 1.166 81 R CA -0.700 55.411 56.100 0.018 0.000 1.264 81 R CB -0.187 30.123 30.300 0.016 0.000 1.324 81 R HN 0.495 nan 8.270 nan 0.000 0.684 82 M N 0.741 120.355 119.600 0.024 0.000 2.279 82 M HA -0.169 4.311 4.480 0.001 0.000 0.264 82 M C 1.663 177.982 176.300 0.030 0.000 1.062 82 M CA 1.782 57.099 55.300 0.028 0.000 1.099 82 M CB -0.418 32.197 32.600 0.024 0.000 1.394 82 M HN 0.259 nan 8.290 nan 0.000 0.426 83 D N 0.753 121.167 120.400 0.024 0.000 2.097 83 D HA -0.188 4.452 4.640 0.001 0.000 0.195 83 D C 1.938 178.257 176.300 0.031 0.000 0.989 83 D CA 1.236 55.250 54.000 0.023 0.000 0.827 83 D CB -0.784 40.026 40.800 0.015 0.000 0.966 83 D HN 0.370 nan 8.370 nan 0.000 0.456 84 L N 0.632 121.874 121.223 0.032 0.000 2.127 84 L HA -0.125 4.216 4.340 0.001 0.000 0.211 84 L C 2.779 179.690 176.870 0.070 0.000 1.089 84 L CA 0.684 55.548 54.840 0.039 0.000 0.757 84 L CB -0.388 41.686 42.059 0.025 0.000 0.899 84 L HN -0.000 nan 8.230 nan 0.000 0.434 85 V N -0.732 119.226 119.914 0.073 0.000 2.809 85 V HA -0.149 3.971 4.120 0.001 0.000 0.256 85 V C 2.431 178.602 176.094 0.128 0.000 1.080 85 V CA 1.158 63.530 62.300 0.119 0.000 1.102 85 V CB -0.426 31.453 31.823 0.093 0.000 0.705 85 V HN 0.391 nan 8.190 nan 0.000 0.475 86 E N 0.434 120.677 120.200 0.073 0.000 2.008 86 E HA -0.135 4.215 4.350 0.001 0.000 0.191 86 E C 2.269 178.889 176.600 0.033 0.000 0.986 86 E CA 0.842 57.265 56.400 0.039 0.000 0.807 86 E CB -0.428 29.284 29.700 0.020 0.000 0.766 86 E HN 0.369 nan 8.360 nan 0.000 0.450 87 K N 0.767 121.192 120.400 0.043 0.000 2.107 87 K HA -0.216 4.104 4.320 0.001 0.000 0.211 87 K C 2.149 178.785 176.600 0.059 0.000 1.049 87 K CA 1.270 57.578 56.287 0.035 0.000 0.927 87 K CB -1.053 31.472 32.500 0.042 0.000 0.714 87 K HN 0.247 nan 8.250 nan 0.000 0.452 88 Y N 1.596 121.885 120.300 -0.019 0.000 2.062 88 Y HA -0.175 4.376 4.550 0.000 0.000 0.272 88 Y C 2.231 178.115 175.900 -0.027 0.000 1.117 88 Y CA 1.299 59.389 58.100 -0.017 0.000 1.095 88 Y CB -0.853 37.608 38.460 0.002 0.000 0.985 88 Y HN -0.077 nan 8.280 nan 0.000 0.479 89 L N -0.105 120.981 121.223 -0.229 0.000 2.064 89 L HA -0.409 3.931 4.340 0.001 0.000 0.234 89 L C 2.465 179.173 176.870 -0.269 0.000 1.103 89 L CA 2.142 56.805 54.840 -0.294 0.000 0.824 89 L CB -1.176 40.826 42.059 -0.094 0.000 0.919 89 L HN 0.356 nan 8.230 nan 0.000 0.447 90 I N -0.411 120.061 120.570 -0.163 0.000 2.053 90 I HA -0.376 3.794 4.170 0.001 0.000 0.236 90 I C 2.658 178.641 176.117 -0.223 0.000 1.038 90 I CA 1.990 63.201 61.300 -0.149 0.000 1.304 90 I CB -1.500 36.443 38.000 -0.095 0.000 1.023 90 I HN 0.411 nan 8.210 nan 0.000 0.395 91 R N 0.748 121.107 120.500 -0.236 0.000 2.159 91 R HA -0.261 4.079 4.340 0.001 0.000 0.252 91 R C 2.531 178.469 176.300 -0.604 0.000 1.144 91 R CA 2.317 58.208 56.100 -0.348 0.000 0.961 91 R CB -0.311 29.842 30.300 -0.245 0.000 0.877 91 R HN 0.289 nan 8.270 nan 0.000 0.444 92 R N -0.209 119.986 120.500 -0.508 0.000 2.082 92 R HA -0.213 4.127 4.340 0.001 0.000 0.234 92 R C 2.496 178.656 176.300 -0.233 0.000 1.136 92 R CA 2.052 57.930 56.100 -0.370 0.000 0.935 92 R CB -0.367 29.743 30.300 -0.316 0.000 0.842 92 R HN 0.270 nan 8.270 nan 0.000 0.430 93 Q N 0.826 120.506 119.800 -0.200 0.000 2.197 93 Q HA -0.216 4.124 4.340 0.001 0.000 0.211 93 Q C 1.359 177.300 176.000 -0.099 0.000 0.993 93 Q CA 2.045 57.779 55.803 -0.114 0.000 0.883 93 Q CB -0.253 28.421 28.738 -0.107 0.000 0.916 93 Q HN 0.332 nan 8.270 nan 0.000 0.418 94 N N -1.160 117.433 118.700 -0.177 0.000 2.396 94 N HA -0.113 4.627 4.740 0.001 0.000 0.180 94 N C 1.114 176.585 175.510 -0.064 0.000 1.028 94 N CA 0.743 53.712 53.050 -0.134 0.000 0.893 94 N CB -0.245 38.139 38.487 -0.172 0.000 0.967 94 N HN 0.337 nan 8.380 nan 0.000 0.440 95 Y N 2.167 122.446 120.300 -0.035 0.000 2.228 95 Y HA -0.168 4.383 4.550 0.000 0.000 0.285 95 Y C 2.154 178.042 175.900 -0.020 0.000 1.178 95 Y CA 0.733 58.818 58.100 -0.025 0.000 1.202 95 Y CB -0.490 37.953 38.460 -0.029 0.000 0.974 95 Y HN 0.213 nan 8.280 nan 0.000 0.527 96 E N -0.695 119.583 120.200 0.130 0.000 2.204 96 E HA -0.138 4.212 4.350 0.001 0.000 0.195 96 E C 1.685 178.314 176.600 0.048 0.000 0.990 96 E CA 1.268 57.710 56.400 0.070 0.000 0.821 96 E CB -0.256 29.467 29.700 0.038 0.000 0.750 96 E HN 0.463 nan 8.360 nan 0.000 0.477 97 S N -0.037 115.688 115.700 0.042 0.000 2.679 97 S HA 0.165 4.635 4.470 0.001 0.000 0.233 97 S C 0.997 175.619 174.600 0.036 0.000 0.951 97 S CA -0.092 58.124 58.200 0.026 0.000 0.973 97 S CB 0.069 63.273 63.200 0.007 0.000 0.778 97 S HN 0.124 nan 8.310 nan 0.000 0.477 98 L N 1.763 123.022 121.223 0.060 0.000 3.289 98 L HA 0.316 4.656 4.340 0.001 0.000 0.291 98 L C 0.605 177.503 176.870 0.047 0.000 1.279 98 L CA -0.263 54.614 54.840 0.062 0.000 1.025 98 L CB 0.419 42.541 42.059 0.105 0.000 1.413 98 L HN 0.427 nan 8.230 nan 0.000 0.593 99 S N -0.575 115.146 115.700 0.034 0.000 2.623 99 S HA 0.598 5.069 4.470 0.001 0.000 0.287 99 S C 0.090 174.699 174.600 0.014 0.000 1.123 99 S CA -0.591 57.622 58.200 0.021 0.000 1.016 99 S CB 1.429 64.639 63.200 0.018 0.000 1.233 99 S HN 0.225 nan 8.310 nan 0.000 0.512 100 K N -0.338 120.068 120.400 0.009 0.000 3.529 100 K HA 0.572 4.892 4.320 0.001 0.000 0.163 100 K C -0.321 176.282 176.600 0.004 0.000 1.066 100 K CA -0.055 56.236 56.287 0.007 0.000 0.748 100 K CB 0.530 33.034 32.500 0.006 0.000 0.839 100 K HN 0.900 nan 8.250 nan 0.000 0.503 101 R N 0.000 120.503 120.500 0.005 0.000 2.786 101 R HA 0.000 4.340 4.340 0.001 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