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 3cfq_1_B DATA FIRST_RESID 10 DATA SEQUENCE CPLMVKVLDA VRGSPAINVA VHVFRKAADD TWEPFASGKT SESGELHGLT DATA SEQUENCE TEEEFVEGIY KVEIDTKSYW KALGISPFHE HAEVVFTAND SXPRRYTIAA DATA SEQUENCE LLSPYSYSTT AVVTN 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 10 C HA 0.000 nan 4.460 nan 0.000 0.325 10 C C 0.000 174.981 174.990 -0.015 0.000 1.270 10 C CA 0.000 59.021 59.018 0.005 0.000 1.963 10 C CB 0.000 27.763 27.740 0.038 0.000 2.134 11 P HA 0.102 nan 4.420 nan 0.000 0.224 11 P C 0.024 177.257 177.300 -0.112 0.000 1.157 11 P CA 0.616 63.711 63.100 -0.009 0.000 0.799 11 P CB 0.471 32.210 31.700 0.064 0.000 0.809 12 L N -0.192 120.866 121.223 -0.274 0.000 2.441 12 L HA 0.536 4.878 4.340 0.004 0.000 0.270 12 L C -0.920 175.820 176.870 -0.218 0.000 0.973 12 L CA -0.747 53.910 54.840 -0.304 0.000 0.842 12 L CB 1.813 43.489 42.059 -0.639 0.000 1.239 12 L HN -0.204 nan 8.230 nan 0.000 0.406 13 M N 4.982 124.470 119.600 -0.186 0.000 2.535 13 M HA 0.698 5.180 4.480 0.004 0.000 0.314 13 M C -1.736 174.434 176.300 -0.217 0.000 1.153 13 M CA -0.743 54.395 55.300 -0.271 0.000 0.924 13 M CB 2.147 34.541 32.600 -0.343 0.000 1.710 13 M HN 0.380 nan 8.290 nan 0.000 0.451 14 V N 3.684 123.456 119.914 -0.237 0.000 2.540 14 V HA 0.512 4.634 4.120 0.004 0.000 0.302 14 V C -0.852 175.144 176.094 -0.163 0.000 1.035 14 V CA -0.773 61.428 62.300 -0.165 0.000 0.873 14 V CB 1.962 33.708 31.823 -0.129 0.000 0.992 14 V HN 0.830 nan 8.190 nan 0.000 0.428 15 K N 3.642 123.969 120.400 -0.122 0.000 2.376 15 K HA 0.782 5.104 4.320 0.004 0.000 0.257 15 K C -1.671 174.876 176.600 -0.089 0.000 0.939 15 K CA -0.407 55.823 56.287 -0.096 0.000 0.809 15 K CB 1.964 34.420 32.500 -0.074 0.000 1.121 15 K HN 0.467 nan 8.250 nan 0.000 0.425 16 V N 5.842 125.693 119.914 -0.104 0.000 2.531 16 V HA 0.496 4.618 4.120 0.004 0.000 0.301 16 V C -0.651 175.361 176.094 -0.137 0.000 1.034 16 V CA -0.845 61.372 62.300 -0.137 0.000 0.865 16 V CB 1.327 33.025 31.823 -0.208 0.000 0.995 16 V HN 0.705 nan 8.190 nan 0.000 0.424 17 L N 2.938 124.100 121.223 -0.102 0.000 2.341 17 L HA 0.665 5.007 4.340 0.004 0.000 0.267 17 L C -0.797 176.048 176.870 -0.041 0.000 1.009 17 L CA -0.619 54.184 54.840 -0.060 0.000 0.819 17 L CB 2.388 44.443 42.059 -0.006 0.000 1.323 17 L HN 0.556 nan 8.230 nan 0.000 0.425 18 D N 0.987 121.393 120.400 0.010 0.000 2.392 18 D HA 0.362 5.004 4.640 0.004 0.000 0.228 18 D C 0.345 176.759 176.300 0.191 0.000 1.074 18 D CA -0.290 53.782 54.000 0.120 0.000 0.838 18 D CB 2.241 43.125 40.800 0.140 0.000 1.067 18 D HN 0.621 nan 8.370 nan 0.000 0.511 19 A N 3.347 126.325 122.820 0.264 0.000 2.169 19 A HA 0.037 4.359 4.320 0.004 0.000 0.212 19 A C 1.869 179.577 177.584 0.206 0.000 1.153 19 A CA 0.411 52.570 52.037 0.204 0.000 0.756 19 A CB 0.177 19.290 19.000 0.188 0.000 0.813 19 A HN 0.482 nan 8.150 nan 0.000 0.471 20 V N -0.498 119.596 119.914 0.300 0.000 2.379 20 V HA -0.072 4.050 4.120 0.004 0.000 0.243 20 V C 2.355 178.560 176.094 0.185 0.000 1.035 20 V CA 1.689 64.136 62.300 0.244 0.000 1.035 20 V CB -0.538 31.486 31.823 0.334 0.000 0.673 20 V HN 0.501 nan 8.190 nan 0.000 0.457 21 R N -0.164 120.453 120.500 0.196 0.000 2.290 21 R HA 0.274 4.616 4.340 0.004 0.000 0.197 21 R C 1.333 177.693 176.300 0.100 0.000 0.913 21 R CA 0.624 56.803 56.100 0.133 0.000 1.040 21 R CB 0.443 30.820 30.300 0.128 0.000 0.992 21 R HN 0.550 nan 8.270 nan 0.000 0.500 22 G N 2.109 110.973 108.800 0.106 0.000 2.298 22 G HA2 -0.275 3.687 3.960 0.004 0.000 0.287 22 G HA3 -0.275 3.687 3.960 0.004 0.000 0.287 22 G C -0.191 174.745 174.900 0.060 0.000 1.075 22 G CA 0.554 45.700 45.100 0.077 0.000 0.960 22 G HN 0.426 nan 8.290 nan 0.000 0.502 23 S N -1.288 114.450 115.700 0.063 0.000 2.651 23 S HA 0.889 5.361 4.470 0.004 0.000 0.279 23 S C -2.939 171.677 174.600 0.026 0.000 1.148 23 S CA -1.407 56.819 58.200 0.045 0.000 0.837 23 S CB 3.145 66.377 63.200 0.053 0.000 1.138 23 S HN 0.230 nan 8.310 nan 0.000 0.478 24 P HA 0.231 nan 4.420 nan 0.000 0.266 24 P C -0.683 176.594 177.300 -0.038 0.000 1.195 24 P CA 0.137 63.225 63.100 -0.021 0.000 0.768 24 P CB 0.129 31.822 31.700 -0.013 0.000 0.838 25 A N 5.010 127.748 122.820 -0.138 0.000 2.343 25 A HA 0.389 4.711 4.320 0.004 0.000 0.305 25 A C 0.418 177.894 177.584 -0.180 0.000 1.308 25 A CA -0.535 51.325 52.037 -0.295 0.000 0.949 25 A CB -0.781 17.769 19.000 -0.750 0.000 1.148 25 A HN 0.461 nan 8.150 nan 0.000 0.545 26 I N 2.173 122.749 120.570 0.011 0.000 2.440 26 I HA 0.203 4.375 4.170 0.004 0.000 0.294 26 I C 0.350 176.499 176.117 0.053 0.000 0.995 26 I CA -0.485 60.828 61.300 0.022 0.000 1.306 26 I CB 0.769 38.792 38.000 0.037 0.000 1.407 26 I HN 0.720 nan 8.210 nan 0.000 0.501 27 N N 2.338 121.043 118.700 0.008 0.000 2.747 27 N HA -0.132 4.610 4.740 0.004 0.000 0.249 27 N C -0.841 174.679 175.510 0.017 0.000 1.107 27 N CA 0.360 53.417 53.050 0.013 0.000 0.707 27 N CB -1.054 37.449 38.487 0.027 0.000 1.054 27 N HN 0.274 nan 8.380 nan 0.000 0.555 28 V N 0.534 120.426 119.914 -0.037 0.000 2.461 28 V HA 0.547 4.670 4.120 0.004 0.000 0.275 28 V C 1.085 177.145 176.094 -0.058 0.000 1.047 28 V CA -0.800 61.462 62.300 -0.064 0.000 0.955 28 V CB 1.485 33.181 31.823 -0.211 0.000 0.988 28 V HN 0.367 nan 8.190 nan 0.000 0.471 29 A N 5.400 128.210 122.820 -0.017 0.000 2.450 29 A HA 0.575 4.897 4.320 0.004 0.000 0.255 29 A C -0.282 177.277 177.584 -0.042 0.000 1.096 29 A CA -0.116 51.901 52.037 -0.032 0.000 0.778 29 A CB 0.280 19.316 19.000 0.060 0.000 1.031 29 A HN 0.717 nan 8.150 nan 0.000 0.494 30 V N 4.173 123.995 119.914 -0.153 0.000 2.531 30 V HA 0.359 4.481 4.120 0.004 0.000 0.301 30 V C -0.865 175.053 176.094 -0.292 0.000 1.034 30 V CA -0.496 61.726 62.300 -0.130 0.000 0.865 30 V CB 1.550 33.300 31.823 -0.120 0.000 0.995 30 V HN 0.983 nan 8.190 nan 0.000 0.424 31 H N 2.150 121.149 119.070 -0.118 0.000 2.505 31 H HA 0.678 5.236 4.556 0.003 0.000 0.338 31 H C -0.553 174.580 175.328 -0.325 0.000 1.057 31 H CA -0.486 55.400 56.048 -0.270 0.000 1.202 31 H CB 1.969 31.552 29.762 -0.299 0.000 1.466 31 H HN 0.447 nan 8.280 nan 0.000 0.499 32 V N 4.706 124.462 119.914 -0.263 0.000 2.483 32 V HA 0.369 4.492 4.120 0.004 0.000 0.295 32 V C -0.569 175.381 176.094 -0.240 0.000 1.035 32 V CA -0.593 61.664 62.300 -0.073 0.000 0.896 32 V CB 0.573 32.514 31.823 0.197 0.000 0.986 32 V HN 0.548 nan 8.190 nan 0.000 0.447 33 F N 2.837 122.914 119.950 0.211 0.000 2.546 33 F HA 0.766 5.295 4.527 0.003 0.000 0.320 33 F C 0.092 176.025 175.800 0.221 0.000 1.076 33 F CA -0.896 57.255 58.000 0.251 0.000 0.928 33 F CB 1.962 41.077 39.000 0.191 0.000 1.189 33 F HN 0.371 nan 8.300 nan 0.000 0.465 34 R N 1.981 122.670 120.500 0.315 0.000 2.460 34 R HA 0.389 4.731 4.340 0.004 0.000 0.303 34 R C -1.019 175.251 176.300 -0.050 0.000 0.968 34 R CA -0.720 55.286 56.100 -0.156 0.000 0.889 34 R CB 1.223 31.345 30.300 -0.296 0.000 1.123 34 R HN 0.629 nan 8.270 nan 0.000 0.455 35 K N 3.118 123.321 120.400 -0.328 0.000 2.349 35 K HA 0.366 4.688 4.320 0.004 0.000 0.289 35 K C -0.699 175.658 176.600 -0.407 0.000 1.064 35 K CA -0.134 55.780 56.287 -0.623 0.000 0.947 35 K CB 0.775 32.786 32.500 -0.816 0.000 1.007 35 K HN 0.754 nan 8.250 nan 0.000 0.478 36 A N 3.338 125.954 122.820 -0.339 0.000 2.272 36 A HA 0.441 4.763 4.320 0.004 0.000 0.275 36 A C 1.131 178.583 177.584 -0.220 0.000 1.096 36 A CA 0.266 52.173 52.037 -0.218 0.000 0.822 36 A CB 0.665 19.578 19.000 -0.144 0.000 1.088 36 A HN 0.927 nan 8.150 nan 0.000 0.495 37 A N 0.253 122.981 122.820 -0.154 0.000 2.024 37 A HA -0.147 4.175 4.320 0.004 0.000 0.220 37 A C 1.319 178.823 177.584 -0.133 0.000 1.164 37 A CA 2.095 54.053 52.037 -0.133 0.000 0.643 37 A CB -0.595 18.349 19.000 -0.093 0.000 0.806 37 A HN 0.880 nan 8.150 nan 0.000 0.451 38 D N -2.004 118.317 120.400 -0.132 0.000 2.319 38 D HA 0.057 4.699 4.640 0.004 0.000 0.230 38 D C -0.258 175.943 176.300 -0.164 0.000 1.094 38 D CA 0.573 54.500 54.000 -0.122 0.000 0.856 38 D CB -0.325 40.420 40.800 -0.091 0.000 0.915 38 D HN 0.311 nan 8.370 nan 0.000 0.517 39 D N -0.253 120.006 120.400 -0.235 0.000 3.028 39 D HA -0.155 4.487 4.640 0.004 0.000 0.207 39 D C -0.005 176.034 176.300 -0.435 0.000 1.100 39 D CA 1.434 55.233 54.000 -0.334 0.000 0.995 39 D CB -1.939 38.717 40.800 -0.240 0.000 1.108 39 D HN 0.594 nan 8.370 nan 0.000 0.421 40 T N -2.894 111.455 114.554 -0.342 0.000 2.882 40 T HA 0.426 4.778 4.350 0.004 0.000 0.287 40 T C 0.237 174.685 174.700 -0.421 0.000 1.014 40 T CA -0.569 61.350 62.100 -0.303 0.000 1.049 40 T CB 1.022 69.818 68.868 -0.121 0.000 1.001 40 T HN 0.154 nan 8.240 nan 0.000 0.525 41 W N 1.193 122.437 121.300 -0.095 0.000 2.332 41 W HA 0.409 5.073 4.660 0.006 0.000 0.306 41 W C 0.420 176.975 176.519 0.059 0.000 1.149 41 W CA -0.716 56.581 57.345 -0.079 0.000 1.271 41 W CB 0.649 29.936 29.460 -0.290 0.000 1.243 41 W HN 0.621 nan 8.180 nan 0.000 0.459 42 E N 4.721 125.140 120.200 0.365 0.000 2.151 42 E HA 0.239 4.591 4.350 0.004 0.000 0.275 42 E C -2.270 174.611 176.600 0.469 0.000 0.936 42 E CA -2.153 54.443 56.400 0.328 0.000 0.777 42 E CB 1.259 31.061 29.700 0.170 0.000 1.108 42 E HN -0.066 nan 8.360 nan 0.000 0.401 43 P HA -0.103 nan 4.420 nan 0.000 0.261 43 P C -0.721 176.694 177.300 0.192 0.000 1.183 43 P CA 0.565 63.790 63.100 0.207 0.000 0.761 43 P CB 0.188 31.980 31.700 0.153 0.000 0.785 44 F N 3.989 123.912 119.950 -0.044 0.000 2.537 44 F HA 0.585 5.113 4.527 0.003 0.000 0.275 44 F C 0.101 175.896 175.800 -0.009 0.000 0.947 44 F CA 0.553 58.576 58.000 0.039 0.000 1.238 44 F CB 0.361 39.457 39.000 0.159 0.000 1.071 44 F HN 0.356 nan 8.300 nan 0.000 0.749 45 A N -0.233 122.532 122.820 -0.091 0.000 2.608 45 A HA 0.668 4.990 4.320 0.004 0.000 0.292 45 A C -1.099 176.374 177.584 -0.185 0.000 1.066 45 A CA 0.089 52.005 52.037 -0.202 0.000 0.676 45 A CB 0.704 19.568 19.000 -0.227 0.000 1.277 45 A HN 0.556 nan 8.150 nan 0.000 0.413 46 S N -0.563 115.005 115.700 -0.220 0.000 2.615 46 S HA 0.985 5.457 4.470 0.004 0.000 0.269 46 S C -0.226 174.223 174.600 -0.252 0.000 1.161 46 S CA -0.057 57.952 58.200 -0.319 0.000 0.817 46 S CB 1.194 64.084 63.200 -0.516 0.000 1.131 46 S HN 2.691 nan 8.310 nan 0.000 0.467 47 G N 0.311 108.945 108.800 -0.277 0.000 2.342 47 G HA2 0.527 4.489 3.960 0.004 0.000 0.297 47 G HA3 0.527 4.489 3.960 0.004 0.000 0.297 47 G C -2.373 172.430 174.900 -0.161 0.000 1.313 47 G CA -0.919 44.072 45.100 -0.180 0.000 0.830 47 G HN 0.620 nan 8.290 nan 0.000 0.506 48 K N 1.136 121.474 120.400 -0.104 0.000 2.221 48 K HA 0.569 4.892 4.320 0.004 0.000 0.258 48 K C 0.332 176.893 176.600 -0.064 0.000 0.944 48 K CA -0.526 55.714 56.287 -0.078 0.000 0.823 48 K CB 1.734 34.204 32.500 -0.050 0.000 1.113 48 K HN 0.896 nan 8.250 nan 0.000 0.431 49 T N -0.859 113.654 114.554 -0.069 0.000 2.940 49 T HA 0.061 4.414 4.350 0.004 0.000 0.309 49 T C 0.974 175.653 174.700 -0.034 0.000 1.056 49 T CA -0.474 61.590 62.100 -0.060 0.000 1.137 49 T CB 0.437 69.249 68.868 -0.092 0.000 0.976 49 T HN 0.561 nan 8.240 nan 0.000 0.547 50 S N 1.844 117.535 115.700 -0.014 0.000 2.596 50 S HA 0.159 4.631 4.470 0.004 0.000 0.262 50 S C 1.420 176.015 174.600 -0.008 0.000 1.218 50 S CA -0.077 58.119 58.200 -0.007 0.000 0.998 50 S CB 0.287 63.491 63.200 0.006 0.000 1.060 50 S HN 0.896 nan 8.310 nan 0.000 0.552 51 E N 0.880 121.077 120.200 -0.006 0.000 2.153 51 E HA -0.127 4.225 4.350 0.004 0.000 0.194 51 E C 1.695 178.294 176.600 -0.002 0.000 0.988 51 E CA 1.593 57.991 56.400 -0.003 0.000 0.811 51 E CB -0.788 28.909 29.700 -0.005 0.000 0.746 51 E HN 0.651 nan 8.360 nan 0.000 0.466 52 S N -0.721 114.979 115.700 -0.001 0.000 2.603 52 S HA 0.282 4.754 4.470 0.004 0.000 0.220 52 S C 1.691 176.291 174.600 -0.001 0.000 0.967 52 S CA -0.018 58.185 58.200 0.004 0.000 0.920 52 S CB -0.242 62.966 63.200 0.013 0.000 0.773 52 S HN 0.722 nan 8.310 nan 0.000 0.529 53 G N 0.695 109.486 108.800 -0.016 0.000 2.153 53 G HA2 -0.241 3.721 3.960 0.004 0.000 0.252 53 G HA3 -0.241 3.721 3.960 0.004 0.000 0.252 53 G C -0.296 174.577 174.900 -0.045 0.000 0.994 53 G CA 0.289 45.360 45.100 -0.048 0.000 0.698 53 G HN 0.626 nan 8.290 nan 0.000 0.521 54 E N -0.981 119.219 120.200 0.001 0.000 2.202 54 E HA 0.677 5.029 4.350 0.004 0.000 0.272 54 E C -0.866 175.751 176.600 0.029 0.000 0.951 54 E CA -1.049 55.364 56.400 0.021 0.000 0.813 54 E CB 2.231 32.042 29.700 0.185 0.000 1.151 54 E HN 0.163 nan 8.360 nan 0.000 0.398 55 L N 2.847 124.018 121.223 -0.087 0.000 2.372 55 L HA 0.367 4.709 4.340 0.004 0.000 0.274 55 L C -1.507 175.243 176.870 -0.200 0.000 0.988 55 L CA -0.239 54.557 54.840 -0.073 0.000 0.833 55 L CB 0.844 42.841 42.059 -0.104 0.000 1.236 55 L HN 0.542 nan 8.230 nan 0.000 0.410 56 H N 2.555 121.583 119.070 -0.070 0.000 2.737 56 H HA 0.730 5.287 4.556 0.001 0.000 0.358 56 H C 0.745 176.029 175.328 -0.074 0.000 1.187 56 H CA -0.256 55.751 56.048 -0.068 0.000 1.221 56 H CB 1.801 31.529 29.762 -0.056 0.000 1.799 56 H HN 0.735 nan 8.280 nan 0.000 0.568 57 G N 0.445 109.278 108.800 0.054 0.000 2.249 57 G HA2 -0.292 3.670 3.960 0.004 0.000 0.273 57 G HA3 -0.292 3.670 3.960 0.004 0.000 0.273 57 G C 0.793 175.659 174.900 -0.058 0.000 1.036 57 G CA 0.718 45.814 45.100 -0.006 0.000 0.824 57 G HN 0.526 nan 8.290 nan 0.000 0.504 58 L N -1.278 119.893 121.223 -0.086 0.000 2.056 58 L HA 0.176 4.519 4.340 0.004 0.000 0.207 58 L C 1.791 178.574 176.870 -0.146 0.000 1.078 58 L CA 2.034 56.804 54.840 -0.116 0.000 0.749 58 L CB -0.030 41.963 42.059 -0.111 0.000 0.901 58 L HN 0.498 nan 8.230 nan 0.000 0.433 59 T N -2.447 112.036 114.554 -0.119 0.000 2.731 59 T HA 0.423 4.775 4.350 0.004 0.000 0.300 59 T C -0.788 173.893 174.700 -0.031 0.000 1.283 59 T CA -0.222 61.823 62.100 -0.092 0.000 1.005 59 T CB 1.617 70.504 68.868 0.032 0.000 1.420 59 T HN 0.167 nan 8.240 nan 0.000 0.503 60 T N -1.013 113.565 114.554 0.039 0.000 2.940 60 T HA 0.482 4.834 4.350 0.004 0.000 0.288 60 T C 1.136 175.927 174.700 0.152 0.000 1.045 60 T CA -0.294 61.846 62.100 0.066 0.000 1.018 60 T CB 1.588 70.487 68.868 0.051 0.000 1.151 60 T HN 0.778 nan 8.240 nan 0.000 0.529 61 E N 0.258 120.542 120.200 0.140 0.000 2.268 61 E HA -0.180 4.172 4.350 0.004 0.000 0.195 61 E C 1.658 178.367 176.600 0.182 0.000 0.995 61 E CA 1.059 57.573 56.400 0.190 0.000 0.836 61 E CB -0.134 29.651 29.700 0.141 0.000 0.763 61 E HN 0.872 nan 8.360 nan 0.000 0.491 62 E N 1.625 121.909 120.200 0.140 0.000 2.106 62 E HA -0.211 4.141 4.350 0.004 0.000 0.192 62 E C 1.657 178.355 176.600 0.164 0.000 0.984 62 E CA 1.392 57.866 56.400 0.124 0.000 0.806 62 E CB 0.122 29.874 29.700 0.087 0.000 0.750 62 E HN 0.402 nan 8.360 nan 0.000 0.458 63 E N -0.544 119.786 120.200 0.216 0.000 2.250 63 E HA -0.036 4.317 4.350 0.004 0.000 0.192 63 E C 0.159 177.050 176.600 0.485 0.000 0.986 63 E CA -0.087 56.491 56.400 0.298 0.000 0.849 63 E CB 0.063 29.907 29.700 0.239 0.000 0.797 63 E HN 0.152 nan 8.360 nan 0.000 0.482 64 F N 3.164 123.276 119.950 0.269 0.000 2.659 64 F HA 0.083 4.613 4.527 0.005 0.000 0.360 64 F C 0.285 176.176 175.800 0.153 0.000 1.218 64 F CA -1.247 56.879 58.000 0.210 0.000 1.317 64 F CB -0.437 38.633 39.000 0.117 0.000 1.697 64 F HN -0.293 nan 8.300 nan 0.000 0.637 65 V N 0.197 120.152 119.914 0.067 0.000 3.133 65 V HA 0.273 4.395 4.120 0.004 0.000 0.305 65 V C 0.542 176.556 176.094 -0.135 0.000 1.084 65 V CA -1.179 61.109 62.300 -0.020 0.000 1.089 65 V CB 0.543 32.387 31.823 0.034 0.000 1.073 65 V HN 0.420 nan 8.190 nan 0.000 0.477 66 E N 1.171 121.313 120.200 -0.096 0.000 2.481 66 E HA 0.457 4.809 4.350 0.004 0.000 0.263 66 E C 0.390 176.934 176.600 -0.095 0.000 0.992 66 E CA 1.070 57.416 56.400 -0.089 0.000 0.938 66 E CB 0.506 30.180 29.700 -0.043 0.000 0.933 66 E HN 1.247 nan 8.360 nan 0.000 0.453 67 G N 1.568 110.308 108.800 -0.100 0.000 2.337 67 G HA2 0.142 4.104 3.960 0.004 0.000 0.298 67 G HA3 0.142 4.104 3.960 0.004 0.000 0.298 67 G C -1.255 173.495 174.900 -0.251 0.000 1.335 67 G CA -1.119 43.849 45.100 -0.220 0.000 0.875 67 G HN 0.396 nan 8.290 nan 0.000 0.579 68 I N 0.756 121.116 120.570 -0.349 0.000 2.342 68 I HA 0.456 4.628 4.170 0.004 0.000 0.291 68 I C -0.627 175.244 176.117 -0.410 0.000 1.010 68 I CA -0.463 60.678 61.300 -0.265 0.000 1.308 68 I CB 0.879 38.795 38.000 -0.140 0.000 1.400 68 I HN 0.415 nan 8.210 nan 0.000 0.488 69 Y N 4.916 124.959 120.300 -0.429 0.000 2.485 69 Y HA 0.479 5.031 4.550 0.004 0.000 0.345 69 Y C -0.070 175.624 175.900 -0.343 0.000 0.998 69 Y CA -0.876 56.984 58.100 -0.401 0.000 1.059 69 Y CB 1.953 39.979 38.460 -0.724 0.000 1.234 69 Y HN 0.393 nan 8.280 nan 0.000 0.461 70 K N 2.055 122.443 120.400 -0.021 0.000 2.413 70 K HA 0.661 4.983 4.320 0.004 0.000 0.257 70 K C -1.949 174.702 176.600 0.084 0.000 0.946 70 K CA -0.594 55.593 56.287 -0.167 0.000 0.823 70 K CB 1.239 33.249 32.500 -0.816 0.000 1.109 70 K HN 0.525 nan 8.250 nan 0.000 0.427 71 V N 4.325 124.319 119.914 0.133 0.000 2.333 71 V HA 0.211 4.334 4.120 0.004 0.000 0.274 71 V C -0.285 175.848 176.094 0.065 0.000 1.028 71 V CA -0.606 61.774 62.300 0.132 0.000 0.851 71 V CB 1.009 32.931 31.823 0.165 0.000 1.000 71 V HN 0.809 nan 8.190 nan 0.000 0.456 72 E N 5.391 125.641 120.200 0.083 0.000 2.109 72 E HA 0.503 4.855 4.350 0.004 0.000 0.278 72 E C -1.048 175.568 176.600 0.027 0.000 0.954 72 E CA -0.573 55.847 56.400 0.034 0.000 0.779 72 E CB 1.056 30.796 29.700 0.067 0.000 1.093 72 E HN 0.663 nan 8.360 nan 0.000 0.401 73 I N 4.312 124.873 120.570 -0.014 0.000 2.328 73 I HA 0.137 4.309 4.170 0.004 0.000 0.287 73 I C -0.460 175.682 176.117 0.041 0.000 1.012 73 I CA -0.782 60.501 61.300 -0.028 0.000 1.195 73 I CB 1.281 39.211 38.000 -0.117 0.000 1.350 73 I HN 0.401 nan 8.210 nan 0.000 0.464 74 D N 5.330 125.787 120.400 0.094 0.000 2.600 74 D HA -0.000 4.642 4.640 0.004 0.000 0.226 74 D C 1.665 178.032 176.300 0.113 0.000 1.119 74 D CA 0.133 54.247 54.000 0.191 0.000 1.051 74 D CB 0.432 41.357 40.800 0.208 0.000 1.106 74 D HN 0.627 nan 8.370 nan 0.000 0.491 75 T N -1.843 112.767 114.554 0.094 0.000 2.904 75 T HA -0.158 4.195 4.350 0.004 0.000 0.267 75 T C 1.749 176.592 174.700 0.239 0.000 1.059 75 T CA 0.555 62.718 62.100 0.105 0.000 1.137 75 T CB 0.228 69.183 68.868 0.145 0.000 0.879 75 T HN 0.195 nan 8.240 nan 0.000 0.467 76 K N 1.121 121.633 120.400 0.186 0.000 2.026 76 K HA -0.079 4.243 4.320 0.004 0.000 0.208 76 K C 2.547 179.241 176.600 0.157 0.000 1.048 76 K CA 1.526 57.918 56.287 0.175 0.000 0.929 76 K CB -0.352 32.157 32.500 0.016 0.000 0.713 76 K HN 0.323 nan 8.250 nan 0.000 0.439 77 S N -0.014 115.755 115.700 0.114 0.000 2.382 77 S HA -0.170 4.302 4.470 0.004 0.000 0.228 77 S C 1.553 176.195 174.600 0.069 0.000 1.027 77 S CA 1.223 59.475 58.200 0.087 0.000 0.991 77 S CB -0.457 62.795 63.200 0.086 0.000 0.823 77 S HN 0.428 nan 8.310 nan 0.000 0.469 78 Y N 0.864 121.115 120.300 -0.081 0.000 2.114 78 Y HA -0.201 4.349 4.550 -0.001 0.000 0.284 78 Y C 1.837 177.607 175.900 -0.217 0.000 1.143 78 Y CA 1.411 59.374 58.100 -0.228 0.000 1.135 78 Y CB -0.597 37.606 38.460 -0.428 0.000 0.980 78 Y HN 0.289 nan 8.280 nan 0.000 0.499 79 W N 0.708 122.014 121.300 0.010 0.000 2.402 79 W HA -0.088 4.578 4.660 0.010 0.000 0.286 79 W C 2.427 178.894 176.519 -0.087 0.000 1.221 79 W CA 1.080 58.385 57.345 -0.067 0.000 1.257 79 W CB -0.179 29.316 29.460 0.058 0.000 1.120 79 W HN -0.089 nan 8.180 nan 0.000 0.551 80 K N 0.256 120.744 120.400 0.146 0.000 2.032 80 K HA -0.176 4.146 4.320 0.004 0.000 0.209 80 K C 2.235 178.841 176.600 0.011 0.000 1.048 80 K CA 1.607 57.938 56.287 0.072 0.000 0.927 80 K CB -0.552 31.981 32.500 0.054 0.000 0.712 80 K HN 0.116 nan 8.250 nan 0.000 0.441 81 A N 0.820 123.609 122.820 -0.050 0.000 2.067 81 A HA -0.064 4.258 4.320 0.004 0.000 0.219 81 A C 1.830 179.353 177.584 -0.101 0.000 1.158 81 A CA 1.062 53.051 52.037 -0.080 0.000 0.661 81 A CB -0.330 18.605 19.000 -0.108 0.000 0.801 81 A HN 0.185 nan 8.150 nan 0.000 0.452 82 L N -1.389 119.755 121.223 -0.132 0.000 2.592 82 L HA 0.211 4.553 4.340 0.004 0.000 0.227 82 L C 1.526 178.406 176.870 0.015 0.000 1.127 82 L CA 0.496 55.285 54.840 -0.084 0.000 0.884 82 L CB -0.118 41.863 42.059 -0.131 0.000 1.065 82 L HN 0.545 nan 8.230 nan 0.000 0.457 83 G N 1.264 110.082 108.800 0.031 0.000 2.149 83 G HA2 -0.265 3.697 3.960 0.004 0.000 0.235 83 G HA3 -0.265 3.697 3.960 0.004 0.000 0.235 83 G C -0.056 174.888 174.900 0.073 0.000 1.018 83 G CA -0.127 45.000 45.100 0.045 0.000 0.728 83 G HN 0.296 nan 8.290 nan 0.000 0.508 84 I N 0.608 121.250 120.570 0.120 0.000 2.433 84 I HA 0.461 4.633 4.170 0.004 0.000 0.292 84 I C 0.531 176.710 176.117 0.103 0.000 1.001 84 I CA -0.823 60.550 61.300 0.121 0.000 1.119 84 I CB 2.138 40.246 38.000 0.180 0.000 1.289 84 I HN 0.085 nan 8.210 nan 0.000 0.438 85 S N 7.542 123.272 115.700 0.050 0.000 2.422 85 S HA 0.374 4.846 4.470 0.004 0.000 0.283 85 S C -2.147 172.411 174.600 -0.070 0.000 1.163 85 S CA -1.130 57.084 58.200 0.024 0.000 1.054 85 S CB 0.105 63.333 63.200 0.047 0.000 0.967 85 S HN 0.339 nan 8.310 nan 0.000 0.499 86 P HA 0.291 nan 4.420 nan 0.000 0.283 86 P C 0.311 177.386 177.300 -0.375 0.000 1.271 86 P CA -0.721 62.223 63.100 -0.261 0.000 0.841 86 P CB 0.668 32.377 31.700 0.014 0.000 1.122 87 F N 0.385 119.894 119.950 -0.735 0.000 2.147 87 F HA 0.057 4.585 4.527 0.002 0.000 0.291 87 F C 1.228 176.777 175.800 -0.418 0.000 1.093 87 F CA 0.955 58.504 58.000 -0.751 0.000 1.263 87 F CB -0.320 38.078 39.000 -1.003 0.000 1.036 87 F HN 0.217 nan 8.300 nan 0.000 0.481 88 H N 1.133 120.129 119.070 -0.124 0.000 2.551 88 H HA 0.106 4.663 4.556 0.002 0.000 0.358 88 H C 1.047 176.261 175.328 -0.189 0.000 1.151 88 H CA -0.162 55.810 56.048 -0.127 0.000 1.374 88 H CB 1.078 30.942 29.762 0.169 0.000 1.473 88 H HN 0.211 nan 8.280 nan 0.000 0.574 89 E N 1.737 121.846 120.200 -0.152 0.000 2.028 89 E HA -0.065 4.287 4.350 0.004 0.000 0.190 89 E C 0.032 176.255 176.600 -0.628 0.000 0.984 89 E CA 1.379 57.527 56.400 -0.421 0.000 0.800 89 E CB 0.172 29.585 29.700 -0.479 0.000 0.758 89 E HN 0.670 nan 8.360 nan 0.000 0.448 90 H N -2.289 116.807 119.070 0.042 0.000 2.990 90 H HA 0.631 5.189 4.556 0.002 0.000 0.336 90 H C -1.098 174.151 175.328 -0.132 0.000 1.306 90 H CA -0.558 55.477 56.048 -0.022 0.000 1.118 90 H CB 1.263 31.008 29.762 -0.029 0.000 1.856 90 H HN 0.099 nan 8.280 nan 0.000 0.538 91 A N 0.768 123.471 122.820 -0.196 0.000 2.290 91 A HA 0.444 4.766 4.320 0.004 0.000 0.310 91 A C -0.439 177.020 177.584 -0.208 0.000 1.202 91 A CA -0.676 50.995 52.037 -0.610 0.000 0.837 91 A CB 0.251 18.558 19.000 -1.156 0.000 1.139 91 A HN 0.658 nan 8.150 nan 0.000 0.509 92 E N 1.280 121.445 120.200 -0.059 0.000 2.179 92 E HA 0.501 4.853 4.350 0.004 0.000 0.275 92 E C -1.291 175.350 176.600 0.068 0.000 0.945 92 E CA -0.704 55.697 56.400 0.002 0.000 0.792 92 E CB 2.168 31.872 29.700 0.006 0.000 1.125 92 E HN 0.328 nan 8.360 nan 0.000 0.397 93 V N 3.402 123.362 119.914 0.076 0.000 2.380 93 V HA 0.208 4.331 4.120 0.004 0.000 0.286 93 V C -0.426 175.812 176.094 0.240 0.000 1.015 93 V CA -0.774 61.625 62.300 0.165 0.000 0.834 93 V CB 1.472 33.389 31.823 0.157 0.000 1.009 93 V HN 0.400 nan 8.190 nan 0.000 0.428 94 V N 6.688 126.730 119.914 0.213 0.000 2.417 94 V HA 0.750 4.872 4.120 0.004 0.000 0.291 94 V C -0.412 175.865 176.094 0.306 0.000 1.024 94 V CA -0.480 61.924 62.300 0.173 0.000 0.861 94 V CB 1.193 33.073 31.823 0.095 0.000 0.985 94 V HN 0.814 nan 8.190 nan 0.000 0.436 95 F N 1.185 121.205 119.950 0.117 0.000 2.713 95 F HA 0.729 5.258 4.527 0.003 0.000 0.311 95 F C -0.558 175.304 175.800 0.103 0.000 1.141 95 F CA -0.880 57.176 58.000 0.093 0.000 0.939 95 F CB 1.480 40.515 39.000 0.057 0.000 1.325 95 F HN 0.209 nan 8.300 nan 0.000 0.453 96 T N 2.272 116.950 114.554 0.206 0.000 2.744 96 T HA 0.687 5.039 4.350 0.004 0.000 0.291 96 T C -0.018 174.799 174.700 0.196 0.000 0.957 96 T CA -0.211 61.945 62.100 0.094 0.000 1.002 96 T CB 1.012 69.927 68.868 0.079 0.000 0.919 96 T HN 0.907 nan 8.240 nan 0.000 0.468 97 A N 3.941 126.786 122.820 0.042 0.000 2.409 97 A HA 0.572 4.895 4.320 0.004 0.000 0.262 97 A C 0.294 177.906 177.584 0.047 0.000 1.113 97 A CA -0.506 51.498 52.037 -0.055 0.000 0.790 97 A CB -0.083 18.558 19.000 -0.598 0.000 1.046 97 A HN 0.757 nan 8.150 nan 0.000 0.496 98 N N 1.418 120.239 118.700 0.202 0.000 2.371 98 N HA 0.291 5.033 4.740 0.004 0.000 0.291 98 N C -0.385 175.203 175.510 0.130 0.000 1.053 98 N CA -0.533 52.599 53.050 0.136 0.000 0.870 98 N CB 1.710 40.282 38.487 0.142 0.000 1.503 98 N HN 0.394 nan 8.380 nan 0.000 0.485 99 D N 0.293 120.737 120.400 0.073 0.000 2.219 99 D HA -0.066 4.576 4.640 0.004 0.000 0.205 99 D C 0.626 176.955 176.300 0.048 0.000 0.970 99 D CA 0.872 54.908 54.000 0.061 0.000 0.851 99 D CB -0.019 40.805 40.800 0.041 0.000 0.943 99 D HN 0.656 nan 8.370 nan 0.000 0.488 103 R N -1.271 119.082 120.500 -0.245 0.000 2.495 103 R HA 0.340 4.682 4.340 0.004 0.000 0.299 103 R C -0.361 175.848 176.300 -0.150 0.000 0.902 103 R CA 0.081 56.083 56.100 -0.164 0.000 1.103 103 R CB 0.676 30.947 30.300 -0.049 0.000 1.750 103 R HN 0.207 nan 8.270 nan 0.000 0.480 104 R N 0.275 120.633 120.500 -0.238 0.000 2.473 104 R HA 0.357 4.699 4.340 0.004 0.000 0.303 104 R C -1.313 174.864 176.300 -0.205 0.000 1.002 104 R CA -0.614 55.410 56.100 -0.127 0.000 0.884 104 R CB 1.602 31.860 30.300 -0.070 0.000 1.173 104 R HN -0.074 nan 8.270 nan 0.000 0.464 105 Y N 1.195 121.470 120.300 -0.041 0.000 2.341 105 Y HA 0.212 4.764 4.550 0.003 0.000 0.340 105 Y C 0.596 176.408 175.900 -0.146 0.000 0.997 105 Y CA -0.219 57.824 58.100 -0.095 0.000 1.149 105 Y CB 1.846 40.249 38.460 -0.096 0.000 1.171 105 Y HN 0.313 nan 8.280 nan 0.000 0.494 106 T N 5.536 120.082 114.554 -0.013 0.000 2.756 106 T HA 0.403 4.755 4.350 0.004 0.000 0.290 106 T C -0.249 174.403 174.700 -0.080 0.000 0.985 106 T CA -0.564 61.497 62.100 -0.066 0.000 0.955 106 T CB 0.237 69.064 68.868 -0.067 0.000 0.930 106 T HN 0.269 nan 8.240 nan 0.000 0.451 107 I N 3.657 124.163 120.570 -0.107 0.000 2.291 107 I HA 0.466 4.638 4.170 0.004 0.000 0.290 107 I C 0.606 176.675 176.117 -0.080 0.000 1.050 107 I CA -0.889 60.344 61.300 -0.111 0.000 1.245 107 I CB -0.046 37.880 38.000 -0.123 0.000 1.405 107 I HN 0.617 nan 8.210 nan 0.000 0.478 108 A N 5.728 128.514 122.820 -0.056 0.000 2.312 108 A HA 0.908 5.230 4.320 0.004 0.000 0.326 108 A C -0.194 177.381 177.584 -0.015 0.000 1.172 108 A CA -0.474 51.539 52.037 -0.040 0.000 0.821 108 A CB 1.243 20.226 19.000 -0.028 0.000 1.166 108 A HN 0.799 nan 8.150 nan 0.000 0.493 109 A N 1.640 124.449 122.820 -0.018 0.000 2.398 109 A HA 0.634 4.956 4.320 0.004 0.000 0.301 109 A C -1.278 176.319 177.584 0.021 0.000 1.041 109 A CA -0.395 51.650 52.037 0.014 0.000 0.711 109 A CB 1.078 20.061 19.000 -0.028 0.000 1.240 109 A HN 1.415 nan 8.150 nan 0.000 0.420 110 L N 3.233 124.505 121.223 0.080 0.000 2.296 110 L HA 0.706 5.048 4.340 0.004 0.000 0.286 110 L C -1.118 175.860 176.870 0.179 0.000 1.023 110 L CA -0.254 54.645 54.840 0.098 0.000 0.812 110 L CB 0.973 43.089 42.059 0.095 0.000 1.223 110 L HN 0.615 nan 8.230 nan 0.000 0.421 111 L N 4.446 125.793 121.223 0.207 0.000 2.322 111 L HA 0.665 5.008 4.340 0.004 0.000 0.281 111 L C -0.084 177.144 176.870 0.597 0.000 1.014 111 L CA -0.379 54.699 54.840 0.397 0.000 0.815 111 L CB 1.668 43.924 42.059 0.329 0.000 1.247 111 L HN 0.599 nan 8.230 nan 0.000 0.421 112 S N 1.950 117.950 115.700 0.500 0.000 2.634 112 S HA 0.465 4.938 4.470 0.004 0.000 0.296 112 S C -1.997 172.500 174.600 -0.171 0.000 1.104 112 S CA -1.040 57.288 58.200 0.214 0.000 0.920 112 S CB 2.381 65.661 63.200 0.133 0.000 1.111 112 S HN 0.367 nan 8.310 nan 0.000 0.493 113 P HA -0.077 nan 4.420 nan 0.000 0.216 113 P C 0.124 177.266 177.300 -0.265 0.000 1.150 113 P CA 1.525 64.133 63.100 -0.820 0.000 0.843 113 P CB 0.047 31.456 31.700 -0.485 0.000 0.787 114 Y N -2.334 117.904 120.300 -0.103 0.000 2.612 114 Y HA 0.416 4.967 4.550 0.002 0.000 0.250 114 Y C 0.702 176.651 175.900 0.082 0.000 1.175 114 Y CA -0.219 57.866 58.100 -0.026 0.000 1.205 114 Y CB 0.881 39.245 38.460 -0.160 0.000 1.201 114 Y HN -0.161 nan 8.280 nan 0.000 0.532 115 S N 0.031 115.915 115.700 0.306 0.000 2.537 115 S HA 0.607 5.079 4.470 0.004 0.000 0.270 115 S C -1.787 172.991 174.600 0.297 0.000 1.142 115 S CA -0.512 57.839 58.200 0.251 0.000 0.870 115 S CB 0.923 64.192 63.200 0.115 0.000 1.112 115 S HN 0.213 nan 8.310 nan 0.000 0.466 116 Y N 0.324 120.677 120.300 0.088 0.000 2.571 116 Y HA 0.811 5.363 4.550 0.004 0.000 0.341 116 Y C -0.726 175.189 175.900 0.025 0.000 1.076 116 Y CA -0.905 57.223 58.100 0.047 0.000 1.029 116 Y CB 1.047 39.504 38.460 -0.005 0.000 1.308 116 Y HN 0.597 nan 8.280 nan 0.000 0.461 117 S N 1.200 117.007 115.700 0.178 0.000 2.536 117 S HA 0.816 5.288 4.470 0.004 0.000 0.298 117 S C -0.917 173.791 174.600 0.180 0.000 1.083 117 S CA -0.674 57.587 58.200 0.102 0.000 0.995 117 S CB 1.991 65.221 63.200 0.051 0.000 1.058 117 S HN 1.020 nan 8.310 nan 0.000 0.488 118 T N 1.146 115.783 114.554 0.138 0.000 2.912 118 T HA 0.721 5.073 4.350 0.004 0.000 0.299 118 T C -1.226 173.506 174.700 0.053 0.000 1.052 118 T CA -0.247 61.916 62.100 0.106 0.000 0.996 118 T CB 1.596 70.548 68.868 0.140 0.000 1.070 118 T HN 0.796 nan 8.240 nan 0.000 0.465 119 T N 2.680 117.247 114.554 0.022 0.000 2.900 119 T HA 0.767 5.120 4.350 0.004 0.000 0.295 119 T C -0.782 173.903 174.700 -0.025 0.000 1.044 119 T CA -0.694 61.408 62.100 0.003 0.000 0.995 119 T CB 1.645 70.515 68.868 0.003 0.000 1.072 119 T HN 0.854 nan 8.240 nan 0.000 0.473 120 A N 1.861 124.662 122.820 -0.032 0.000 2.276 120 A HA 0.696 5.018 4.320 0.004 0.000 0.316 120 A C -0.416 177.148 177.584 -0.033 0.000 1.229 120 A CA -0.601 51.404 52.037 -0.052 0.000 0.851 120 A CB 0.444 19.408 19.000 -0.059 0.000 1.165 120 A HN 0.680 nan 8.150 nan 0.000 0.513 121 V N 4.112 124.001 119.914 -0.041 0.000 2.311 121 V HA 0.314 4.436 4.120 0.004 0.000 0.275 121 V C -0.328 175.721 176.094 -0.074 0.000 1.022 121 V CA -0.414 61.858 62.300 -0.046 0.000 0.830 121 V CB 0.950 32.748 31.823 -0.042 0.000 1.012 121 V HN 0.588 nan 8.190 nan 0.000 0.452 122 V N 4.980 124.836 119.914 -0.097 0.000 2.357 122 V HA 0.689 4.811 4.120 0.004 0.000 0.284 122 V C 0.380 176.381 176.094 -0.155 0.000 1.018 122 V CA -0.191 61.991 62.300 -0.196 0.000 0.841 122 V CB 1.610 33.295 31.823 -0.230 0.000 0.991 122 V HN 0.990 nan 8.190 nan 0.000 0.437 123 T N 1.336 115.793 114.554 -0.161 0.000 2.887 123 T HA 0.615 4.967 4.350 0.004 0.000 0.292 123 T C -0.415 174.225 174.700 -0.100 0.000 1.087 123 T CA -0.952 61.086 62.100 -0.104 0.000 1.009 123 T CB 1.939 70.766 68.868 -0.069 0.000 1.203 123 T HN 0.431 nan 8.240 nan 0.000 0.518 124 N N 0.000 118.661 118.700 -0.064 0.000 1.763 124 N HA 0.000 4.742 4.740 0.004 0.000 0.220 124 N CA 0.000 53.022 53.050 -0.046 0.000 0.885 124 N CB 0.000 38.467 38.487 -0.033 0.000 1.341 124 N HN 0.000 nan 8.380 nan 0.000 0.667