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 3cq2_1_C DATA FIRST_RESID 7 DATA SEQUENCE LEAQAWALLE AVYDPELGLD VVNLGLIYDL VVEPPRAYVR XTLTTPGCPL DATA SEQUENCE HDSLGEAVRQ ALSRLPGVEE VEVEVTFEPP WTLARLSEKA RRLLGW 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.904 176.870 0.057 0.000 1.165 7 L CA 0.000 54.865 54.840 0.041 0.000 0.813 7 L CB 0.000 42.082 42.059 0.039 0.000 0.961 8 E N 1.068 121.299 120.200 0.050 0.000 2.485 8 E HA 0.169 4.416 4.350 -0.173 0.000 0.194 8 E C 1.399 178.052 176.600 0.089 0.000 1.098 8 E CA 0.817 57.256 56.400 0.066 0.000 0.878 8 E CB 0.760 30.476 29.700 0.027 0.000 0.939 8 E HN 0.552 nan 8.360 nan 0.000 0.503 9 A N -0.251 122.624 122.820 0.091 0.000 2.074 9 A HA 0.053 4.269 4.320 -0.173 0.000 0.200 9 A C 1.943 179.612 177.584 0.142 0.000 1.335 9 A CA -0.104 52.007 52.037 0.123 0.000 0.922 9 A CB 0.228 19.270 19.000 0.071 0.000 0.972 9 A HN 0.033 nan 8.150 nan 0.000 0.475 10 Q N 0.079 119.938 119.800 0.099 0.000 2.084 10 Q HA -0.157 4.079 4.340 -0.173 0.000 0.202 10 Q C 2.420 178.478 176.000 0.097 0.000 0.978 10 Q CA 1.504 57.356 55.803 0.081 0.000 0.844 10 Q CB -0.317 28.456 28.738 0.058 0.000 0.898 10 Q HN 0.647 nan 8.270 nan 0.000 0.426 11 A N 1.218 124.110 122.820 0.118 0.000 1.841 11 A HA -0.224 3.992 4.320 -0.173 0.000 0.216 11 A C 1.780 179.469 177.584 0.175 0.000 1.199 11 A CA 1.236 53.352 52.037 0.130 0.000 0.621 11 A CB -1.448 17.643 19.000 0.153 0.000 0.835 11 A HN 0.671 nan 8.150 nan 0.000 0.445 12 W N 0.388 121.696 121.300 0.013 0.000 2.325 12 W HA -0.231 4.328 4.660 -0.169 0.000 0.299 12 W C 2.431 178.959 176.519 0.015 0.000 1.215 12 W CA 1.899 59.252 57.345 0.014 0.000 1.244 12 W CB -0.093 29.378 29.460 0.019 0.000 1.140 12 W HN 0.480 nan 8.180 nan 0.000 0.523 13 A N 0.324 123.236 122.820 0.154 0.000 1.854 13 A HA -0.160 4.056 4.320 -0.173 0.000 0.214 13 A C 2.035 179.616 177.584 -0.006 0.000 1.192 13 A CA 1.419 53.492 52.037 0.061 0.000 0.611 13 A CB -1.203 17.849 19.000 0.087 0.000 0.832 13 A HN 0.269 nan 8.150 nan 0.000 0.442 14 L N -0.427 120.800 121.223 0.006 0.000 2.127 14 L HA -0.200 4.036 4.340 -0.173 0.000 0.211 14 L C 2.434 179.273 176.870 -0.052 0.000 1.089 14 L CA 0.959 55.791 54.840 -0.013 0.000 0.757 14 L CB -0.502 41.557 42.059 -0.000 0.000 0.899 14 L HN 0.373 nan 8.230 nan 0.000 0.434 15 L N -0.856 120.304 121.223 -0.104 0.000 2.131 15 L HA -0.119 4.117 4.340 -0.173 0.000 0.206 15 L C 2.225 178.978 176.870 -0.195 0.000 1.087 15 L CA 0.834 55.573 54.840 -0.169 0.000 0.767 15 L CB -0.412 41.495 42.059 -0.254 0.000 0.917 15 L HN 0.243 nan 8.230 nan 0.000 0.441 16 E N 0.397 120.463 120.200 -0.223 0.000 2.463 16 E HA -0.147 4.100 4.350 -0.173 0.000 0.201 16 E C 1.791 178.389 176.600 -0.003 0.000 1.045 16 E CA 0.703 56.999 56.400 -0.174 0.000 0.872 16 E CB 0.013 29.619 29.700 -0.156 0.000 0.797 16 E HN 0.478 nan 8.360 nan 0.000 0.538 17 A N 0.622 123.449 122.820 0.012 0.000 2.220 17 A HA 0.105 4.321 4.320 -0.173 0.000 0.211 17 A C 0.909 178.570 177.584 0.129 0.000 1.176 17 A CA -0.152 51.935 52.037 0.083 0.000 0.834 17 A CB 0.610 19.622 19.000 0.020 0.000 0.868 17 A HN 0.012 nan 8.150 nan 0.000 0.488 18 V N 1.118 121.065 119.914 0.055 0.000 2.408 18 V HA 0.244 4.261 4.120 -0.173 0.000 0.267 18 V C -0.633 175.506 176.094 0.074 0.000 1.047 18 V CA -0.163 62.159 62.300 0.037 0.000 0.937 18 V CB -0.250 31.539 31.823 -0.057 0.000 0.999 18 V HN 0.378 nan 8.190 nan 0.000 0.472 19 Y N 2.209 122.458 120.300 -0.085 0.000 2.420 19 Y HA 0.457 4.902 4.550 -0.175 0.000 0.334 19 Y C 0.251 176.101 175.900 -0.083 0.000 1.094 19 Y CA -1.265 56.786 58.100 -0.082 0.000 1.126 19 Y CB 1.608 40.027 38.460 -0.067 0.000 1.217 19 Y HN 0.634 nan 8.280 nan 0.000 0.462 20 D N 4.877 125.240 120.400 -0.063 0.000 2.313 20 D HA 0.216 4.753 4.640 -0.173 0.000 0.239 20 D C -1.774 174.526 176.300 -0.000 0.000 1.142 20 D CA -2.482 51.478 54.000 -0.068 0.000 0.847 20 D CB 1.613 42.324 40.800 -0.148 0.000 1.082 20 D HN 0.216 nan 8.370 nan 0.000 0.480 21 P HA -0.163 nan 4.420 nan 0.000 0.216 21 P C 0.774 178.078 177.300 0.007 0.000 1.153 21 P CA 1.105 64.217 63.100 0.020 0.000 0.848 21 P CB 0.463 32.167 31.700 0.006 0.000 0.787 22 E N 0.160 120.355 120.200 -0.009 0.000 2.085 22 E HA -0.121 4.125 4.350 -0.173 0.000 0.194 22 E C 2.036 178.639 176.600 0.005 0.000 0.994 22 E CA 1.051 57.450 56.400 -0.001 0.000 0.801 22 E CB -0.405 29.291 29.700 -0.007 0.000 0.743 22 E HN 0.359 nan 8.360 nan 0.000 0.453 23 L N -0.604 120.611 121.223 -0.014 0.000 2.693 23 L HA 0.247 4.483 4.340 -0.173 0.000 0.235 23 L C 1.150 177.993 176.870 -0.045 0.000 1.127 23 L CA 0.138 54.962 54.840 -0.027 0.000 0.914 23 L CB 0.376 42.429 42.059 -0.011 0.000 1.193 23 L HN 0.222 nan 8.230 nan 0.000 0.502 24 G N 1.498 110.300 108.800 0.004 0.000 2.249 24 G HA2 -0.283 3.573 3.960 -0.173 0.000 0.273 24 G HA3 -0.283 3.573 3.960 -0.173 0.000 0.273 24 G C -0.109 174.868 174.900 0.129 0.000 1.036 24 G CA 0.517 45.672 45.100 0.092 0.000 0.824 24 G HN 0.278 nan 8.290 nan 0.000 0.504 25 L N -0.233 120.899 121.223 -0.152 0.000 2.303 25 L HA 0.510 4.747 4.340 -0.173 0.000 0.256 25 L C 0.043 176.190 176.870 -1.205 0.000 1.034 25 L CA -1.261 53.226 54.840 -0.588 0.000 0.832 25 L CB 1.512 43.395 42.059 -0.293 0.000 1.403 25 L HN 0.302 nan 8.230 nan 0.000 0.419 26 D N 0.613 120.128 120.400 -1.475 0.000 2.302 26 D HA 0.056 4.592 4.640 -0.173 0.000 0.248 26 D C 1.165 177.183 176.300 -0.470 0.000 1.094 26 D CA -0.403 53.008 54.000 -0.982 0.000 0.897 26 D CB 2.046 42.484 40.800 -0.603 0.000 1.200 26 D HN 0.377 nan 8.370 nan 0.000 0.429 27 V N 0.644 120.351 119.914 -0.344 0.000 2.660 27 V HA -0.254 3.763 4.120 -0.173 0.000 0.257 27 V C 1.941 177.882 176.094 -0.255 0.000 1.088 27 V CA 1.175 63.310 62.300 -0.275 0.000 1.106 27 V CB -0.899 30.775 31.823 -0.248 0.000 0.686 27 V HN 0.496 nan 8.190 nan 0.000 0.481 28 V N 1.034 120.760 119.914 -0.314 0.000 2.302 28 V HA -0.139 3.877 4.120 -0.173 0.000 0.243 28 V C 2.617 178.619 176.094 -0.153 0.000 1.036 28 V CA 2.304 64.391 62.300 -0.356 0.000 1.020 28 V CB -0.946 30.498 31.823 -0.632 0.000 0.657 28 V HN 0.551 nan 8.190 nan 0.000 0.453 29 N N 0.124 118.740 118.700 -0.141 0.000 2.289 29 N HA -0.055 4.582 4.740 -0.173 0.000 0.184 29 N C 1.674 177.202 175.510 0.030 0.000 1.016 29 N CA 1.055 54.083 53.050 -0.036 0.000 0.872 29 N CB -0.134 38.311 38.487 -0.070 0.000 0.973 29 N HN 0.393 nan 8.380 nan 0.000 0.433 30 L N -0.028 121.191 121.223 -0.006 0.000 2.478 30 L HA 0.028 4.264 4.340 -0.173 0.000 0.223 30 L C 1.089 178.164 176.870 0.342 0.000 1.140 30 L CA 0.326 55.242 54.840 0.128 0.000 0.842 30 L CB -0.304 41.727 42.059 -0.047 0.000 0.953 30 L HN 0.209 nan 8.230 nan 0.000 0.452 31 G N -0.120 108.816 108.800 0.227 0.000 2.160 31 G HA2 -0.286 3.570 3.960 -0.173 0.000 0.244 31 G HA3 -0.286 3.570 3.960 -0.173 0.000 0.244 31 G C 0.694 175.797 174.900 0.338 0.000 1.022 31 G CA 0.265 45.571 45.100 0.343 0.000 0.741 31 G HN 0.338 nan 8.290 nan 0.000 0.508 32 L N -0.368 120.870 121.223 0.026 0.000 2.418 32 L HA 0.236 4.472 4.340 -0.173 0.000 0.218 32 L C 0.947 177.643 176.870 -0.289 0.000 1.125 32 L CA 0.164 54.865 54.840 -0.232 0.000 0.835 32 L CB -0.068 41.773 42.059 -0.363 0.000 0.953 32 L HN 0.193 nan 8.230 nan 0.000 0.454 33 I N -0.365 120.143 120.570 -0.103 0.000 2.301 33 I HA 0.019 4.085 4.170 -0.173 0.000 0.292 33 I C 0.805 177.064 176.117 0.237 0.000 1.046 33 I CA 0.115 61.390 61.300 -0.042 0.000 1.282 33 I CB 0.251 38.208 38.000 -0.071 0.000 1.409 33 I HN 0.132 nan 8.210 nan 0.000 0.484 34 Y N 2.638 122.976 120.300 0.063 0.000 2.389 34 Y HA 0.035 4.486 4.550 -0.165 0.000 0.292 34 Y C 0.718 176.685 175.900 0.111 0.000 1.117 34 Y CA -0.245 57.912 58.100 0.095 0.000 1.195 34 Y CB 0.780 39.283 38.460 0.072 0.000 1.076 34 Y HN 0.478 nan 8.280 nan 0.000 0.548 35 D N -0.393 120.160 120.400 0.256 0.000 2.753 35 D HA 0.390 4.926 4.640 -0.173 0.000 0.224 35 D C -2.158 174.237 176.300 0.158 0.000 1.213 35 D CA -0.457 53.675 54.000 0.221 0.000 0.833 35 D CB 2.278 43.246 40.800 0.280 0.000 1.607 35 D HN -0.106 nan 8.370 nan 0.000 0.463 36 L N 3.360 124.702 121.223 0.198 0.000 2.482 36 L HA 0.709 4.946 4.340 -0.173 0.000 0.269 36 L C -1.982 175.006 176.870 0.196 0.000 0.967 36 L CA -0.564 54.380 54.840 0.172 0.000 0.851 36 L CB 1.775 43.972 42.059 0.230 0.000 1.242 36 L HN 0.299 nan 8.230 nan 0.000 0.404 37 V N 5.704 125.756 119.914 0.231 0.000 2.569 37 V HA 0.607 4.624 4.120 -0.173 0.000 0.301 37 V C -0.988 175.204 176.094 0.165 0.000 1.044 37 V CA -0.540 61.882 62.300 0.202 0.000 0.874 37 V CB 2.303 34.264 31.823 0.230 0.000 1.002 37 V HN 0.476 nan 8.190 nan 0.000 0.424 38 V N 4.980 124.960 119.914 0.110 0.000 2.444 38 V HA 0.595 4.612 4.120 -0.173 0.000 0.294 38 V C -0.403 175.728 176.094 0.062 0.000 1.022 38 V CA -0.447 61.904 62.300 0.085 0.000 0.850 38 V CB 1.874 33.741 31.823 0.073 0.000 0.992 38 V HN 0.964 nan 8.190 nan 0.000 0.426 39 E N 5.363 125.595 120.200 0.055 0.000 2.759 39 E HA 0.273 4.519 4.350 -0.173 0.000 0.318 39 E C -2.841 173.778 176.600 0.032 0.000 1.093 39 E CA -1.731 54.692 56.400 0.037 0.000 0.762 39 E CB 1.988 31.706 29.700 0.030 0.000 1.543 39 E HN 0.432 nan 8.360 nan 0.000 0.381 40 P HA -0.107 nan 4.420 nan 0.000 0.265 40 P C -1.737 175.575 177.300 0.020 0.000 1.167 40 P CA -0.429 62.685 63.100 0.025 0.000 0.760 40 P CB 0.151 31.863 31.700 0.021 0.000 0.783 41 P HA 0.074 nan 4.420 nan 0.000 0.255 41 P C -0.237 177.079 177.300 0.027 0.000 1.427 41 P CA 0.489 63.601 63.100 0.020 0.000 0.863 41 P CB 0.577 32.286 31.700 0.016 0.000 1.444 42 R N 0.532 121.052 120.500 0.033 0.000 2.532 42 R HA 0.716 4.952 4.340 -0.173 0.000 0.295 42 R C -0.468 175.871 176.300 0.065 0.000 0.968 42 R CA -0.637 55.491 56.100 0.048 0.000 0.916 42 R CB 1.976 32.304 30.300 0.047 0.000 1.124 42 R HN -0.044 nan 8.270 nan 0.000 0.463 43 A N 2.933 125.800 122.820 0.078 0.000 2.357 43 A HA 0.377 4.594 4.320 -0.173 0.000 0.295 43 A C -1.777 175.884 177.584 0.128 0.000 1.121 43 A CA -0.551 51.538 52.037 0.087 0.000 0.742 43 A CB 0.740 19.769 19.000 0.049 0.000 1.181 43 A HN 0.767 nan 8.150 nan 0.000 0.454 44 Y N 2.412 122.724 120.300 0.021 0.000 2.376 44 Y HA 0.668 5.117 4.550 -0.169 0.000 0.340 44 Y C -1.130 174.787 175.900 0.028 0.000 0.965 44 Y CA -0.960 57.151 58.100 0.019 0.000 1.078 44 Y CB 1.854 40.325 38.460 0.019 0.000 1.193 44 Y HN 0.763 nan 8.280 nan 0.000 0.452 45 V N 7.696 127.118 119.914 -0.819 0.000 2.808 45 V HA 0.637 4.653 4.120 -0.173 0.000 0.308 45 V C -1.336 174.273 176.094 -0.808 0.000 1.099 45 V CA -0.641 61.274 62.300 -0.642 0.000 0.920 45 V CB 1.835 33.495 31.823 -0.273 0.000 1.014 45 V HN 1.007 nan 8.190 nan 0.000 0.425 49 L N 1.121 122.245 121.223 -0.166 0.000 2.271 49 L HA 0.550 4.786 4.340 -0.173 0.000 0.265 49 L C 1.962 178.673 176.870 -0.264 0.000 1.013 49 L CA -0.635 54.106 54.840 -0.165 0.000 0.820 49 L CB 1.835 43.926 42.059 0.053 0.000 1.352 49 L HN 0.993 nan 8.230 nan 0.000 0.443 50 T N -4.432 109.878 114.554 -0.407 0.000 3.043 50 T HA 0.009 4.256 4.350 -0.173 0.000 0.263 50 T C 0.686 175.374 174.700 -0.019 0.000 1.094 50 T CA 0.492 62.280 62.100 -0.520 0.000 1.127 50 T CB -0.373 68.132 68.868 -0.606 0.000 0.905 50 T HN 0.697 nan 8.240 nan 0.000 0.490 51 T N 1.022 115.570 114.554 -0.010 0.000 2.888 51 T HA 0.602 4.848 4.350 -0.173 0.000 0.284 51 T C -3.140 171.513 174.700 -0.078 0.000 1.017 51 T CA -2.202 59.901 62.100 0.005 0.000 1.022 51 T CB 1.854 70.715 68.868 -0.011 0.000 1.013 51 T HN -0.030 nan 8.240 nan 0.000 0.465 52 P HA 0.521 nan 4.420 nan 0.000 0.280 52 P C 0.179 177.175 177.300 -0.507 0.000 1.300 52 P CA 0.257 63.063 63.100 -0.491 0.000 0.785 52 P CB 0.265 31.799 31.700 -0.278 0.000 0.874 53 G N 2.488 110.781 108.800 -0.845 0.000 2.453 53 G HA2 -0.024 3.833 3.960 -0.173 0.000 0.665 53 G HA3 -0.024 3.833 3.960 -0.173 0.000 0.665 53 G C -1.121 173.826 174.900 0.080 0.000 1.411 53 G CA -1.006 43.913 45.100 -0.301 0.000 0.889 53 G HN 0.565 nan 8.290 nan 0.000 0.651 54 C N 3.326 122.736 119.300 0.182 0.000 2.514 54 C HA 0.708 5.064 4.460 -0.173 0.000 0.392 54 C C -0.627 174.420 174.990 0.095 0.000 1.294 54 C CA -0.701 58.435 59.018 0.198 0.000 1.957 54 C CB 0.445 28.278 27.740 0.154 0.000 2.541 54 C HN 0.752 nan 8.230 nan 0.000 0.569 55 P HA 0.242 nan 4.420 nan 0.000 0.279 55 P C 0.457 177.790 177.300 0.056 0.000 1.252 55 P CA -0.424 62.712 63.100 0.060 0.000 0.811 55 P CB 0.759 32.493 31.700 0.057 0.000 1.035 56 L N 0.867 122.139 121.223 0.082 0.000 2.043 56 L HA -0.134 4.103 4.340 -0.173 0.000 0.212 56 L C 0.921 177.805 176.870 0.024 0.000 1.075 56 L CA 1.928 56.825 54.840 0.094 0.000 0.752 56 L CB -1.685 40.496 42.059 0.204 0.000 0.891 56 L HN 0.515 nan 8.230 nan 0.000 0.432 57 H N -1.701 117.368 119.070 -0.002 0.000 2.708 57 H HA 0.263 4.816 4.556 -0.004 0.000 0.320 57 H C -0.742 174.578 175.328 -0.014 0.000 0.991 57 H CA -1.195 54.848 56.048 -0.008 0.000 1.243 57 H CB 0.746 30.502 29.762 -0.010 0.000 1.446 57 H HN -0.119 nan 8.280 nan 0.000 0.502 58 D N 2.092 122.514 120.400 0.037 0.000 2.517 58 D HA 0.090 4.626 4.640 -0.173 0.000 0.220 58 D C 0.456 176.758 176.300 0.003 0.000 1.158 58 D CA 0.199 54.203 54.000 0.008 0.000 0.992 58 D CB 0.413 41.196 40.800 -0.028 0.000 1.058 58 D HN 0.421 nan 8.370 nan 0.000 0.516 59 S N 1.932 117.644 115.700 0.019 0.000 2.353 59 S HA -0.172 4.194 4.470 -0.173 0.000 0.222 59 S C 1.765 176.350 174.600 -0.026 0.000 1.035 59 S CA 0.626 58.829 58.200 0.006 0.000 1.025 59 S CB -0.131 63.073 63.200 0.006 0.000 0.902 59 S HN 0.429 nan 8.310 nan 0.000 0.440 60 L N 1.724 122.919 121.223 -0.046 0.000 2.043 60 L HA -0.104 4.132 4.340 -0.173 0.000 0.212 60 L C 2.622 179.440 176.870 -0.085 0.000 1.075 60 L CA 1.938 56.733 54.840 -0.076 0.000 0.752 60 L CB -1.573 40.420 42.059 -0.110 0.000 0.891 60 L HN 0.415 nan 8.230 nan 0.000 0.432 61 G N -1.248 107.501 108.800 -0.085 0.000 2.433 61 G HA2 -0.340 3.517 3.960 -0.173 0.000 0.216 61 G HA3 -0.340 3.517 3.960 -0.173 0.000 0.216 61 G C 1.532 176.390 174.900 -0.070 0.000 1.186 61 G CA 0.950 45.995 45.100 -0.093 0.000 0.779 61 G HN 0.397 nan 8.290 nan 0.000 0.543 62 E N 1.191 121.362 120.200 -0.048 0.000 2.049 62 E HA -0.087 4.159 4.350 -0.173 0.000 0.198 62 E C 2.694 179.274 176.600 -0.034 0.000 1.007 62 E CA 1.847 58.227 56.400 -0.033 0.000 0.809 62 E CB -0.786 28.906 29.700 -0.013 0.000 0.749 62 E HN 0.296 nan 8.360 nan 0.000 0.450 63 A N 0.044 122.843 122.820 -0.035 0.000 1.940 63 A HA -0.155 4.061 4.320 -0.173 0.000 0.219 63 A C 2.546 180.103 177.584 -0.046 0.000 1.176 63 A CA 1.744 53.760 52.037 -0.034 0.000 0.631 63 A CB -0.756 18.225 19.000 -0.032 0.000 0.814 63 A HN 0.223 nan 8.150 nan 0.000 0.446 64 V N -0.179 119.697 119.914 -0.065 0.000 2.427 64 V HA -0.218 3.799 4.120 -0.173 0.000 0.248 64 V C 2.621 178.678 176.094 -0.063 0.000 1.051 64 V CA 2.133 64.387 62.300 -0.078 0.000 1.048 64 V CB -0.757 31.000 31.823 -0.109 0.000 0.666 64 V HN 0.653 nan 8.190 nan 0.000 0.456 65 R N -0.190 120.277 120.500 -0.056 0.000 2.075 65 R HA -0.179 4.058 4.340 -0.173 0.000 0.232 65 R C 2.373 178.657 176.300 -0.028 0.000 1.126 65 R CA 1.677 57.752 56.100 -0.042 0.000 0.963 65 R CB -0.131 30.147 30.300 -0.038 0.000 0.858 65 R HN 0.620 nan 8.270 nan 0.000 0.435 66 Q N -0.390 119.394 119.800 -0.026 0.000 2.050 66 Q HA -0.103 4.133 4.340 -0.173 0.000 0.202 66 Q C 2.100 178.090 176.000 -0.016 0.000 0.980 66 Q CA 1.577 57.369 55.803 -0.018 0.000 0.840 66 Q CB -0.121 28.607 28.738 -0.017 0.000 0.898 66 Q HN 0.389 nan 8.270 nan 0.000 0.424 67 A N 0.706 123.513 122.820 -0.022 0.000 2.067 67 A HA -0.075 4.141 4.320 -0.173 0.000 0.219 67 A C 1.928 179.504 177.584 -0.013 0.000 1.158 67 A CA 0.898 52.924 52.037 -0.019 0.000 0.661 67 A CB -0.318 18.665 19.000 -0.028 0.000 0.801 67 A HN 0.266 nan 8.150 nan 0.000 0.452 68 L N 0.032 121.245 121.223 -0.016 0.000 2.477 68 L HA -0.008 4.229 4.340 -0.173 0.000 0.220 68 L C 2.175 179.046 176.870 0.002 0.000 1.106 68 L CA 0.910 55.746 54.840 -0.005 0.000 0.851 68 L CB -0.016 42.035 42.059 -0.014 0.000 0.994 68 L HN 0.497 nan 8.230 nan 0.000 0.462 69 S N -0.813 114.886 115.700 -0.002 0.000 2.701 69 S HA 0.030 4.396 4.470 -0.173 0.000 0.220 69 S C 1.322 175.924 174.600 0.005 0.000 0.954 69 S CA -0.010 58.191 58.200 0.002 0.000 0.936 69 S CB -0.086 63.113 63.200 -0.002 0.000 0.777 69 S HN 0.317 nan 8.310 nan 0.000 0.518 70 R N -0.273 120.231 120.500 0.006 0.000 2.629 70 R HA 0.469 4.706 4.340 -0.173 0.000 0.408 70 R C -0.813 175.494 176.300 0.013 0.000 1.057 70 R CA -0.235 55.869 56.100 0.008 0.000 1.119 70 R CB 0.219 30.522 30.300 0.004 0.000 1.403 70 R HN 0.247 nan 8.270 nan 0.000 0.576 71 L N 1.294 122.527 121.223 0.017 0.000 2.482 71 L HA 0.291 4.528 4.340 -0.173 0.000 0.242 71 L C -1.700 175.182 176.870 0.021 0.000 1.210 71 L CA -1.934 52.920 54.840 0.023 0.000 0.819 71 L CB -0.100 41.977 42.059 0.030 0.000 1.203 71 L HN -0.001 nan 8.230 nan 0.000 0.495 72 P HA 0.057 nan 4.420 nan 0.000 0.263 72 P C 0.432 177.743 177.300 0.018 0.000 1.247 72 P CA 0.571 63.682 63.100 0.019 0.000 0.876 72 P CB 0.060 31.773 31.700 0.021 0.000 0.928 73 G N 2.447 111.256 108.800 0.015 0.000 2.221 73 G HA2 -0.202 3.655 3.960 -0.173 0.000 0.265 73 G HA3 -0.202 3.655 3.960 -0.173 0.000 0.265 73 G C -0.058 174.852 174.900 0.016 0.000 1.041 73 G CA -0.229 44.880 45.100 0.014 0.000 0.807 73 G HN 0.503 nan 8.290 nan 0.000 0.502 74 V N -0.018 119.907 119.914 0.018 0.000 2.364 74 V HA 0.397 4.414 4.120 -0.173 0.000 0.272 74 V C 0.963 177.067 176.094 0.016 0.000 1.036 74 V CA 0.131 62.443 62.300 0.020 0.000 0.880 74 V CB 1.398 33.236 31.823 0.023 0.000 0.991 74 V HN 0.507 nan 8.190 nan 0.000 0.460 75 E N 2.840 123.050 120.200 0.016 0.000 2.465 75 E HA 0.135 4.381 4.350 -0.173 0.000 0.209 75 E C 0.447 177.055 176.600 0.014 0.000 0.951 75 E CA 0.018 56.425 56.400 0.013 0.000 0.997 75 E CB 1.125 30.831 29.700 0.011 0.000 1.025 75 E HN 0.730 nan 8.360 nan 0.000 0.500 76 E N 1.772 121.984 120.200 0.019 0.000 2.267 76 E HA 0.267 4.513 4.350 -0.173 0.000 0.248 76 E C -1.440 175.178 176.600 0.031 0.000 0.899 76 E CA -0.369 56.044 56.400 0.022 0.000 0.764 76 E CB 1.339 31.053 29.700 0.024 0.000 1.227 76 E HN -0.166 nan 8.360 nan 0.000 0.421 77 V N 4.063 123.992 119.914 0.024 0.000 2.435 77 V HA 0.340 4.357 4.120 -0.173 0.000 0.290 77 V C -0.093 176.015 176.094 0.024 0.000 1.030 77 V CA -0.666 61.648 62.300 0.024 0.000 0.881 77 V CB 1.570 33.395 31.823 0.004 0.000 0.983 77 V HN 0.674 nan 8.190 nan 0.000 0.445 78 E N 3.388 123.615 120.200 0.044 0.000 2.176 78 E HA 0.603 4.850 4.350 -0.173 0.000 0.267 78 E C -1.724 174.846 176.600 -0.051 0.000 0.893 78 E CA -0.504 55.925 56.400 0.049 0.000 0.761 78 E CB 2.037 31.841 29.700 0.174 0.000 1.133 78 E HN 0.490 nan 8.360 nan 0.000 0.409 79 V N 5.122 124.991 119.914 -0.075 0.000 2.325 79 V HA 0.224 4.240 4.120 -0.173 0.000 0.280 79 V C -0.522 175.490 176.094 -0.136 0.000 1.016 79 V CA -0.818 61.391 62.300 -0.152 0.000 0.818 79 V CB 1.317 33.065 31.823 -0.124 0.000 1.019 79 V HN 0.642 nan 8.190 nan 0.000 0.434 80 E N 3.623 123.713 120.200 -0.183 0.000 2.130 80 E HA 0.339 4.585 4.350 -0.173 0.000 0.284 80 E C -0.671 175.827 176.600 -0.170 0.000 1.018 80 E CA -0.291 56.044 56.400 -0.109 0.000 0.817 80 E CB 2.156 31.857 29.700 0.002 0.000 1.078 80 E HN 0.378 nan 8.360 nan 0.000 0.396 81 V N 3.827 123.626 119.914 -0.193 0.000 2.318 81 V HA 0.209 4.226 4.120 -0.173 0.000 0.271 81 V C 0.588 176.431 176.094 -0.418 0.000 1.030 81 V CA -0.275 61.843 62.300 -0.303 0.000 0.844 81 V CB 1.288 32.938 31.823 -0.288 0.000 1.015 81 V HN 0.555 nan 8.190 nan 0.000 0.460 82 T N 3.722 118.024 114.554 -0.419 0.000 2.940 82 T HA 0.640 4.887 4.350 -0.173 0.000 0.288 82 T C -0.290 174.086 174.700 -0.540 0.000 1.045 82 T CA -0.317 61.544 62.100 -0.398 0.000 1.018 82 T CB 1.166 69.994 68.868 -0.066 0.000 1.151 82 T HN 0.310 nan 8.240 nan 0.000 0.529 83 F N 0.979 120.989 119.950 0.101 0.000 2.791 83 F HA 0.465 4.878 4.527 -0.190 0.000 0.308 83 F C 0.600 176.505 175.800 0.175 0.000 1.138 83 F CA -0.632 57.445 58.000 0.128 0.000 1.294 83 F CB 0.494 39.545 39.000 0.085 0.000 0.975 83 F HN 0.456 nan 8.300 nan 0.000 0.512 84 E N 2.522 122.906 120.200 0.306 0.000 2.244 84 E HA 0.282 4.529 4.350 -0.173 0.000 0.260 84 E C -2.540 174.187 176.600 0.212 0.000 0.884 84 E CA -1.953 54.588 56.400 0.235 0.000 0.777 84 E CB 2.361 32.154 29.700 0.154 0.000 1.197 84 E HN -0.070 nan 8.360 nan 0.000 0.416 85 P HA 0.200 nan 4.420 nan 0.000 0.274 85 P C -2.608 174.869 177.300 0.295 0.000 1.237 85 P CA -1.641 61.530 63.100 0.118 0.000 0.793 85 P CB 0.170 31.858 31.700 -0.021 0.000 0.977 86 P HA 0.003 nan 4.420 nan 0.000 0.271 86 P C -0.421 177.080 177.300 0.336 0.000 1.226 86 P CA -0.093 63.189 63.100 0.304 0.000 0.765 86 P CB 0.417 32.227 31.700 0.183 0.000 0.835 87 W N 4.968 126.407 121.300 0.233 0.000 2.150 87 W HA 0.305 4.870 4.660 -0.159 0.000 0.341 87 W C 0.000 176.587 176.519 0.113 0.000 1.276 87 W CA 1.102 58.567 57.345 0.200 0.000 1.238 87 W CB 0.770 30.333 29.460 0.171 0.000 1.128 87 W HN 0.520 nan 8.180 nan 0.000 0.581 88 T N 2.109 116.160 114.554 -0.838 0.000 2.843 88 T HA 0.280 4.527 4.350 -0.173 0.000 0.302 88 T C 0.450 174.187 174.700 -1.605 0.000 1.232 88 T CA -0.883 60.665 62.100 -0.920 0.000 1.009 88 T CB 0.963 69.582 68.868 -0.416 0.000 1.254 88 T HN 0.507 nan 8.240 nan 0.000 0.504 89 L N 0.904 121.509 121.223 -1.030 0.000 2.349 89 L HA 0.020 4.256 4.340 -0.173 0.000 0.220 89 L C 3.021 179.671 176.870 -0.366 0.000 1.130 89 L CA 1.417 55.892 54.840 -0.608 0.000 0.791 89 L CB -0.831 41.008 42.059 -0.367 0.000 0.918 89 L HN 0.944 nan 8.230 nan 0.000 0.444 90 A N 0.142 122.738 122.820 -0.374 0.000 2.125 90 A HA -0.151 4.066 4.320 -0.173 0.000 0.219 90 A C 2.263 179.753 177.584 -0.156 0.000 1.156 90 A CA 1.100 53.013 52.037 -0.207 0.000 0.671 90 A CB -0.415 18.477 19.000 -0.181 0.000 0.794 90 A HN 0.379 nan 8.150 nan 0.000 0.459 91 R N -0.781 119.568 120.500 -0.251 0.000 2.310 91 R HA 0.276 4.513 4.340 -0.173 0.000 0.202 91 R C -0.223 176.141 176.300 0.106 0.000 0.933 91 R CA -0.267 55.798 56.100 -0.058 0.000 1.054 91 R CB -0.154 30.123 30.300 -0.037 0.000 0.985 91 R HN 0.425 nan 8.270 nan 0.000 0.489 92 L N 1.372 122.656 121.223 0.102 0.000 2.452 92 L HA 0.062 4.298 4.340 -0.173 0.000 0.267 92 L C 0.916 177.866 176.870 0.133 0.000 1.188 92 L CA -0.178 54.773 54.840 0.186 0.000 0.821 92 L CB 0.837 43.035 42.059 0.231 0.000 1.102 92 L HN 0.162 nan 8.230 nan 0.000 0.470 93 S N 0.541 116.317 115.700 0.127 0.000 2.624 93 S HA 0.117 4.483 4.470 -0.173 0.000 0.263 93 S C 0.730 175.384 174.600 0.090 0.000 1.287 93 S CA -0.693 57.570 58.200 0.106 0.000 0.990 93 S CB 1.288 64.550 63.200 0.104 0.000 0.950 93 S HN 0.591 nan 8.310 nan 0.000 0.561 94 E N 0.627 120.873 120.200 0.077 0.000 2.118 94 E HA -0.117 4.129 4.350 -0.173 0.000 0.195 94 E C 1.913 178.549 176.600 0.060 0.000 0.992 94 E CA 1.448 57.888 56.400 0.066 0.000 0.804 94 E CB -0.203 29.530 29.700 0.056 0.000 0.741 94 E HN 0.776 nan 8.360 nan 0.000 0.458 95 K N 0.082 120.516 120.400 0.056 0.000 2.026 95 K HA -0.096 4.120 4.320 -0.173 0.000 0.208 95 K C 2.056 178.674 176.600 0.030 0.000 1.048 95 K CA 1.325 57.638 56.287 0.042 0.000 0.929 95 K CB -0.225 32.301 32.500 0.043 0.000 0.713 95 K HN 0.122 nan 8.250 nan 0.000 0.439 96 A N 1.305 124.146 122.820 0.036 0.000 1.948 96 A HA -0.218 3.998 4.320 -0.173 0.000 0.220 96 A C 2.101 179.694 177.584 0.014 0.000 1.177 96 A CA 1.810 53.857 52.037 0.017 0.000 0.636 96 A CB -0.528 18.506 19.000 0.057 0.000 0.815 96 A HN 0.377 nan 8.150 nan 0.000 0.449 97 R N -0.443 120.101 120.500 0.073 0.000 2.061 97 R HA -0.101 4.136 4.340 -0.173 0.000 0.230 97 R C 2.149 178.477 176.300 0.048 0.000 1.140 97 R CA 1.500 57.666 56.100 0.110 0.000 0.940 97 R CB -0.373 30.010 30.300 0.139 0.000 0.839 97 R HN 0.712 nan 8.270 nan 0.000 0.429 98 R N 0.739 121.262 120.500 0.037 0.000 2.362 98 R HA -0.031 4.205 4.340 -0.173 0.000 0.204 98 R C 0.558 176.852 176.300 -0.010 0.000 1.088 98 R CA 0.795 56.907 56.100 0.021 0.000 1.121 98 R CB 0.061 30.377 30.300 0.026 0.000 0.954 98 R HN 0.159 nan 8.270 nan 0.000 0.478 99 L N -0.576 120.620 121.223 -0.044 0.000 2.663 99 L HA 0.229 4.466 4.340 -0.173 0.000 0.218 99 L C 1.468 178.244 176.870 -0.155 0.000 1.043 99 L CA 0.583 55.379 54.840 -0.073 0.000 0.876 99 L CB 0.293 42.318 42.059 -0.056 0.000 1.263 99 L HN 0.133 nan 8.230 nan 0.000 0.486 100 L N -0.073 120.985 121.223 -0.276 0.000 2.653 100 L HA 0.311 4.547 4.340 -0.173 0.000 0.232 100 L C 0.940 177.477 176.870 -0.554 0.000 1.169 100 L CA 0.396 54.903 54.840 -0.555 0.000 0.951 100 L CB -0.769 40.661 42.059 -1.049 0.000 1.181 100 L HN 0.472 nan 8.230 nan 0.000 0.460 101 G N -0.515 108.161 108.800 -0.207 0.000 2.341 101 G HA2 -0.257 3.599 3.960 -0.173 0.000 0.292 101 G HA3 -0.257 3.599 3.960 -0.173 0.000 0.292 101 G C -0.186 174.817 174.900 0.171 0.000 1.021 101 G CA 0.027 45.109 45.100 -0.031 0.000 0.905 101 G HN 0.281 nan 8.290 nan 0.000 0.508 102 W N 0.000 121.312 121.300 0.020 0.000 2.388 102 W HA 0.000 4.554 4.660 -0.176 0.000 0.303 102 W CA 0.000 57.354 57.345 0.015 0.000 1.226 102 W CB 0.000 29.471 29.460 0.018 0.000 1.126 102 W HN 0.000 nan 8.180 nan 0.000 0.535