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 2v46_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 0.000 177.257 177.300 -0.071 0.000 1.155 2 P CA 0.000 63.071 63.100 -0.049 0.000 0.800 2 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 3 K N 1.787 122.134 120.400 -0.088 0.000 2.165 3 K HA 0.136 4.456 4.320 0.000 0.000 0.270 3 K C 0.511 177.015 176.600 -0.159 0.000 1.091 3 K CA -0.341 55.864 56.287 -0.136 0.000 1.019 3 K CB 0.312 32.728 32.500 -0.139 0.000 1.101 3 K HN 0.301 nan 8.250 nan 0.000 0.397 4 K N 1.595 121.898 120.400 -0.162 0.000 2.619 4 K HA -0.125 4.195 4.320 0.000 0.000 0.278 4 K C -0.671 175.816 176.600 -0.187 0.000 0.969 4 K CA 0.508 56.707 56.287 -0.146 0.000 1.042 4 K CB 0.419 32.844 32.500 -0.126 0.000 0.845 4 K HN 0.239 nan 8.250 nan 0.000 0.497 5 V N 5.845 125.685 119.914 -0.123 0.000 2.686 5 V HA 0.417 4.537 4.120 0.000 0.000 0.306 5 V C -0.258 175.786 176.094 -0.083 0.000 1.065 5 V CA -0.835 61.397 62.300 -0.114 0.000 0.894 5 V CB 1.457 33.230 31.823 -0.084 0.000 1.004 5 V HN 0.682 nan 8.190 nan 0.000 0.424 6 L N 2.848 124.018 121.223 -0.088 0.000 2.260 6 L HA 0.890 5.230 4.340 0.000 0.000 0.265 6 L C -0.303 176.525 176.870 -0.070 0.000 1.015 6 L CA -0.558 54.228 54.840 -0.090 0.000 0.826 6 L CB 2.692 44.642 42.059 -0.182 0.000 1.373 6 L HN 0.643 nan 8.230 nan 0.000 0.450 7 T N -0.335 114.183 114.554 -0.061 0.000 3.295 7 T HA 0.615 4.965 4.350 0.000 0.000 0.331 7 T C -0.471 174.213 174.700 -0.027 0.000 1.142 7 T CA -0.559 61.518 62.100 -0.038 0.000 1.078 7 T CB 1.901 70.756 68.868 -0.021 0.000 1.150 7 T HN 0.931 nan 8.240 nan 0.000 0.465 8 G N 0.961 109.748 108.800 -0.022 0.000 2.731 8 G HA2 0.712 4.672 3.960 0.000 0.000 0.309 8 G HA3 0.712 4.672 3.960 0.000 0.000 0.309 8 G C -1.190 173.705 174.900 -0.009 0.000 1.273 8 G CA -0.560 44.532 45.100 -0.012 0.000 0.798 8 G HN 0.717 nan 8.290 nan 0.000 0.509 9 V N -0.734 119.174 119.914 -0.010 0.000 3.336 9 V HA 0.650 4.770 4.120 0.000 0.000 0.314 9 V C 0.310 176.400 176.094 -0.007 0.000 1.088 9 V CA -0.719 61.581 62.300 -0.001 0.000 1.033 9 V CB 1.575 33.402 31.823 0.007 0.000 1.181 9 V HN 0.521 nan 8.190 nan 0.000 0.449 10 V N 0.770 120.692 119.914 0.013 0.000 2.617 10 V HA 0.411 4.531 4.120 0.000 0.000 0.298 10 V C 0.488 176.598 176.094 0.026 0.000 1.048 10 V CA 0.185 62.495 62.300 0.017 0.000 0.964 10 V CB 1.573 33.421 31.823 0.042 0.000 1.004 10 V HN 0.792 nan 8.190 nan 0.000 0.466 11 V N -0.144 119.785 119.914 0.025 0.000 3.544 11 V HA 0.514 4.634 4.120 0.000 0.000 0.298 11 V C 0.003 176.157 176.094 0.100 0.000 1.580 11 V CA 0.154 62.498 62.300 0.073 0.000 1.122 11 V CB 0.359 32.181 31.823 -0.001 0.000 0.951 11 V HN 0.785 nan 8.190 nan 0.000 0.448 12 S N 2.258 117.996 115.700 0.064 0.000 2.288 12 S HA 0.246 4.716 4.470 0.000 0.000 0.258 12 S C -0.235 174.391 174.600 0.044 0.000 0.919 12 S CA 0.275 58.512 58.200 0.061 0.000 1.010 12 S CB 0.974 64.211 63.200 0.062 0.000 1.231 12 S HN 0.656 nan 8.310 nan 0.000 0.403 13 D N 3.002 123.429 120.400 0.045 0.000 2.360 13 D HA 0.064 4.704 4.640 0.000 0.000 0.210 13 D C 0.097 176.417 176.300 0.034 0.000 1.047 13 D CA -0.216 53.808 54.000 0.040 0.000 0.854 13 D CB 0.079 40.907 40.800 0.046 0.000 0.936 13 D HN 0.443 nan 8.370 nan 0.000 0.514 14 K N 0.860 121.280 120.400 0.034 0.000 2.199 14 K HA 0.257 4.577 4.320 0.000 0.000 0.226 14 K C -0.001 176.615 176.600 0.026 0.000 1.237 14 K CA 0.167 56.471 56.287 0.029 0.000 1.170 14 K CB -0.150 32.368 32.500 0.030 0.000 1.418 14 K HN 0.233 nan 8.250 nan 0.000 0.255 15 M N -0.084 119.531 119.600 0.024 0.000 3.069 15 M HA 0.077 4.557 4.480 0.000 0.000 0.274 15 M C -1.715 174.599 176.300 0.023 0.000 1.146 15 M CA -0.673 54.641 55.300 0.023 0.000 0.807 15 M CB 1.793 34.407 32.600 0.024 0.000 1.621 15 M HN 0.159 nan 8.290 nan 0.000 0.521 16 Q N 1.733 121.548 119.800 0.026 0.000 2.257 16 Q HA 0.376 4.716 4.340 0.000 0.000 0.255 16 Q C -0.527 175.493 176.000 0.033 0.000 0.920 16 Q CA -0.451 55.369 55.803 0.028 0.000 0.927 16 Q CB 1.214 29.970 28.738 0.030 0.000 1.229 16 Q HN 0.612 nan 8.270 nan 0.000 0.433 17 K N 0.003 120.413 120.400 0.018 0.000 3.013 17 K HA -0.217 4.103 4.320 0.000 0.000 0.275 17 K C -0.457 176.124 176.600 -0.032 0.000 1.086 17 K CA 1.185 57.464 56.287 -0.013 0.000 0.814 17 K CB -1.393 31.147 32.500 0.066 0.000 1.212 17 K HN 0.675 nan 8.250 nan 0.000 0.468 18 T N -0.698 113.857 114.554 0.002 0.000 2.883 18 T HA 0.675 5.025 4.350 0.000 0.000 0.296 18 T C -0.543 174.159 174.700 0.003 0.000 1.117 18 T CA -0.390 61.720 62.100 0.016 0.000 1.006 18 T CB 2.681 71.581 68.868 0.054 0.000 1.191 18 T HN 0.170 nan 8.240 nan 0.000 0.508 19 V N -1.697 118.217 119.914 0.000 0.000 3.077 19 V HA 0.757 4.877 4.120 0.000 0.000 0.299 19 V C -0.595 175.498 176.094 -0.003 0.000 1.276 19 V CA -0.954 61.345 62.300 -0.002 0.000 0.993 19 V CB 1.539 33.351 31.823 -0.019 0.000 1.076 19 V HN 0.884 nan 8.190 nan 0.000 0.434 20 T N 2.581 117.136 114.554 0.001 0.000 2.909 20 T HA 0.706 5.056 4.350 0.000 0.000 0.289 20 T C -0.353 174.337 174.700 -0.017 0.000 1.005 20 T CA -0.392 61.702 62.100 -0.010 0.000 1.084 20 T CB 1.499 70.362 68.868 -0.008 0.000 0.975 20 T HN 0.972 nan 8.240 nan 0.000 0.509 21 V N 3.884 123.789 119.914 -0.015 0.000 2.498 21 V HA 0.245 4.365 4.120 0.000 0.000 0.283 21 V C -0.576 175.516 176.094 -0.003 0.000 1.015 21 V CA -0.912 61.383 62.300 -0.008 0.000 0.867 21 V CB 1.442 33.273 31.823 0.013 0.000 1.025 21 V HN 0.697 nan 8.190 nan 0.000 0.441 22 L N 6.783 127.953 121.223 -0.089 0.000 2.416 22 L HA 0.572 4.912 4.340 0.000 0.000 0.272 22 L C -0.279 176.577 176.870 -0.023 0.000 1.161 22 L CA 0.603 55.368 54.840 -0.125 0.000 0.845 22 L CB 1.270 43.161 42.059 -0.280 0.000 1.119 22 L HN 0.438 nan 8.230 nan 0.000 0.464 23 V N 5.040 124.973 119.914 0.032 0.000 2.488 23 V HA 0.430 4.550 4.120 0.000 0.000 0.293 23 V C -0.168 175.956 176.094 0.050 0.000 1.027 23 V CA -0.842 61.491 62.300 0.055 0.000 0.862 23 V CB 1.252 33.139 31.823 0.107 0.000 1.008 23 V HN 0.812 nan 8.190 nan 0.000 0.428 24 E N 4.243 124.457 120.200 0.024 0.000 2.314 24 E HA 0.819 5.169 4.350 0.000 0.000 0.262 24 E C -0.147 176.471 176.600 0.029 0.000 1.093 24 E CA -0.727 55.685 56.400 0.020 0.000 0.908 24 E CB 1.701 31.404 29.700 0.006 0.000 1.091 24 E HN 0.802 nan 8.360 nan 0.000 0.425 25 R N -0.224 120.290 120.500 0.024 0.000 2.907 25 R HA 0.385 4.725 4.340 0.000 0.000 0.266 25 R C -1.483 174.813 176.300 -0.006 0.000 1.031 25 R CA -0.901 55.222 56.100 0.038 0.000 0.904 25 R CB 1.059 31.413 30.300 0.090 0.000 1.358 25 R HN 0.613 nan 8.270 nan 0.000 0.438 26 Q N -0.424 119.386 119.800 0.016 0.000 2.874 26 Q HA 0.608 4.948 4.340 0.000 0.000 0.303 26 Q C -1.443 174.579 176.000 0.036 0.000 0.876 26 Q CA -1.091 54.642 55.803 -0.117 0.000 0.765 26 Q CB 1.911 30.588 28.738 -0.101 0.000 1.478 26 Q HN 0.690 nan 8.270 nan 0.000 0.434 27 F N -4.318 115.647 119.950 0.025 0.000 3.394 27 F HA 0.707 5.234 4.527 0.000 0.000 0.329 27 F C -3.346 172.476 175.800 0.036 0.000 1.063 27 F CA -2.030 55.984 58.000 0.023 0.000 0.832 27 F CB -0.074 38.933 39.000 0.011 0.000 1.530 27 F HN 0.348 nan 8.300 nan 0.000 0.459 28 P HA 0.226 nan 4.420 nan 0.000 0.294 28 P C -0.934 176.650 177.300 0.473 0.000 1.294 28 P CA -0.047 63.260 63.100 0.344 0.000 0.827 28 P CB 0.654 32.481 31.700 0.212 0.000 0.992 29 H N 6.637 125.870 119.070 0.272 0.000 3.064 29 H HA -0.026 4.530 4.556 0.000 0.000 0.329 29 H C -1.146 174.257 175.328 0.125 0.000 1.020 29 H CA -0.749 55.443 56.048 0.241 0.000 1.402 29 H CB 0.556 30.421 29.762 0.173 0.000 1.379 29 H HN 0.323 nan 8.280 nan 0.000 0.594 30 P HA -0.188 nan 4.420 nan 0.000 0.218 30 P C 1.283 178.633 177.300 0.083 0.000 1.146 30 P CA 1.104 64.154 63.100 -0.083 0.000 0.813 30 P CB 0.446 32.003 31.700 -0.239 0.000 0.778 31 L N -3.418 118.029 121.223 0.372 0.000 2.766 31 L HA 0.270 4.610 4.340 0.000 0.000 0.241 31 L C 1.861 178.722 176.870 -0.015 0.000 1.080 31 L CA 0.666 55.519 54.840 0.021 0.000 0.909 31 L CB -0.251 41.605 42.059 -0.337 0.000 1.277 31 L HN -0.233 nan 8.230 nan 0.000 0.510 32 Y N -0.842 119.461 120.300 0.006 0.000 2.481 32 Y HA 0.381 4.931 4.550 0.000 0.000 0.247 32 Y C 1.858 177.766 175.900 0.012 0.000 1.151 32 Y CA -0.155 57.829 58.100 -0.192 0.000 1.238 32 Y CB 0.438 38.568 38.460 -0.550 0.000 1.179 32 Y HN 0.198 nan 8.280 nan 0.000 0.524 33 G N 2.066 111.050 108.800 0.306 0.000 2.271 33 G HA2 -0.426 3.534 3.960 0.000 0.000 0.277 33 G HA3 -0.426 3.534 3.960 0.000 0.000 0.277 33 G C 0.551 175.566 174.900 0.191 0.000 1.004 33 G CA 0.980 46.227 45.100 0.244 0.000 0.679 33 G HN 0.448 nan 8.290 nan 0.000 0.540 34 K N 0.138 120.646 120.400 0.179 0.000 2.469 34 K HA 0.269 4.589 4.320 0.000 0.000 0.274 34 K C 0.720 177.372 176.600 0.087 0.000 0.983 34 K CA -0.381 55.968 56.287 0.104 0.000 0.974 34 K CB 0.371 32.917 32.500 0.076 0.000 0.913 34 K HN 0.017 nan 8.250 nan 0.000 0.493 35 V N 6.382 126.319 119.914 0.039 0.000 2.450 35 V HA 0.072 4.192 4.120 0.000 0.000 0.281 35 V C 0.324 176.383 176.094 -0.058 0.000 1.019 35 V CA 0.190 62.488 62.300 -0.002 0.000 1.062 35 V CB -0.645 31.176 31.823 -0.004 0.000 0.979 35 V HN 0.527 nan 8.190 nan 0.000 0.477 36 I N 3.603 124.069 120.570 -0.173 0.000 2.569 36 I HA 0.668 4.838 4.170 0.000 0.000 0.296 36 I C -0.217 175.685 176.117 -0.358 0.000 1.028 36 I CA -0.995 60.155 61.300 -0.250 0.000 1.082 36 I CB 1.866 39.696 38.000 -0.283 0.000 1.264 36 I HN 0.387 nan 8.210 nan 0.000 0.429 37 K N 4.062 124.334 120.400 -0.214 0.000 2.258 37 K HA 0.847 5.167 4.320 0.000 0.000 0.236 37 K C -0.685 175.836 176.600 -0.131 0.000 1.008 37 K CA -1.025 55.161 56.287 -0.168 0.000 0.869 37 K CB 2.830 35.280 32.500 -0.084 0.000 1.171 37 K HN 0.624 nan 8.250 nan 0.000 0.447 38 R N -0.495 119.961 120.500 -0.073 0.000 2.979 38 R HA 0.180 4.520 4.340 0.000 0.000 0.286 38 R C -1.801 174.508 176.300 0.014 0.000 0.972 38 R CA -0.223 55.865 56.100 -0.020 0.000 0.828 38 R CB 1.095 31.388 30.300 -0.012 0.000 1.368 38 R HN 0.945 nan 8.270 nan 0.000 0.511 39 S N 0.207 115.926 115.700 0.032 0.000 2.703 39 S HA 0.641 5.111 4.470 0.000 0.000 0.273 39 S C -1.741 172.875 174.600 0.027 0.000 1.178 39 S CA -0.927 57.297 58.200 0.040 0.000 0.838 39 S CB 1.943 65.154 63.200 0.017 0.000 1.178 39 S HN 0.681 nan 8.310 nan 0.000 0.494 40 K N -0.026 120.387 120.400 0.022 0.000 2.556 40 K HA 0.489 4.809 4.320 0.000 0.000 0.274 40 K C -1.907 174.647 176.600 -0.077 0.000 0.966 40 K CA -0.752 55.492 56.287 -0.072 0.000 0.865 40 K CB 1.842 34.259 32.500 -0.138 0.000 1.444 40 K HN 0.775 nan 8.250 nan 0.000 0.433 41 K N 1.943 122.216 120.400 -0.211 0.000 2.207 41 K HA 0.386 4.706 4.320 0.000 0.000 0.255 41 K C -1.313 175.113 176.600 -0.290 0.000 0.941 41 K CA -0.783 55.409 56.287 -0.160 0.000 0.825 41 K CB 1.330 33.724 32.500 -0.176 0.000 1.119 41 K HN 0.330 nan 8.250 nan 0.000 0.430 42 Y N 0.858 121.062 120.300 -0.160 0.000 2.446 42 Y HA 0.314 4.864 4.550 0.000 0.000 0.345 42 Y C -0.205 175.598 175.900 -0.163 0.000 0.984 42 Y CA -0.994 56.976 58.100 -0.218 0.000 1.058 42 Y CB 1.589 39.883 38.460 -0.277 0.000 1.220 42 Y HN 0.285 nan 8.280 nan 0.000 0.455 43 L N 3.717 124.922 121.223 -0.030 0.000 2.302 43 L HA 0.525 4.865 4.340 0.000 0.000 0.285 43 L C 0.148 177.045 176.870 0.044 0.000 1.090 43 L CA -0.564 54.272 54.840 -0.007 0.000 0.866 43 L CB 0.054 42.098 42.059 -0.026 0.000 1.244 43 L HN 0.703 nan 8.230 nan 0.000 0.435 44 A N 2.189 125.035 122.820 0.043 0.000 2.327 44 A HA 0.291 4.611 4.320 0.000 0.000 0.283 44 A C -0.538 177.081 177.584 0.060 0.000 1.127 44 A CA -0.413 51.655 52.037 0.052 0.000 0.810 44 A CB 0.250 19.233 19.000 -0.028 0.000 1.066 44 A HN 0.724 nan 8.150 nan 0.000 0.492 45 H N 1.384 120.460 119.070 0.010 0.000 2.761 45 H HA 0.412 4.968 4.556 0.000 0.000 0.284 45 H C -1.134 174.194 175.328 0.000 0.000 1.105 45 H CA -0.221 55.836 56.048 0.015 0.000 1.352 45 H CB 0.498 30.280 29.762 0.033 0.000 1.423 45 H HN 0.529 nan 8.280 nan 0.000 0.464 46 D N 6.912 127.046 120.400 -0.443 0.000 2.460 46 D HA 0.171 4.811 4.640 0.000 0.000 0.232 46 D C -2.157 173.913 176.300 -0.382 0.000 1.079 46 D CA -2.520 51.306 54.000 -0.289 0.000 0.864 46 D CB 1.681 42.448 40.800 -0.056 0.000 1.048 46 D HN 0.390 nan 8.370 nan 0.000 0.523 47 P HA 0.150 nan 4.420 nan 0.000 0.257 47 P C -0.565 176.714 177.300 -0.035 0.000 1.281 47 P CA 0.217 63.197 63.100 -0.200 0.000 0.826 47 P CB 0.525 32.214 31.700 -0.017 0.000 1.237 48 E N -0.496 119.698 120.200 -0.009 0.000 3.956 48 E HA 0.089 4.439 4.350 0.000 0.000 0.177 48 E C -0.517 176.092 176.600 0.015 0.000 1.028 48 E CA -0.311 56.094 56.400 0.009 0.000 1.463 48 E CB -0.663 29.041 29.700 0.007 0.000 1.145 48 E HN 0.032 nan 8.360 nan 0.000 0.423 49 E N 2.143 122.363 120.200 0.033 0.000 0.993 49 E HA -0.282 4.068 4.350 0.000 0.000 0.180 49 E C 0.302 176.908 176.600 0.012 0.000 0.713 49 E CA 0.691 57.124 56.400 0.055 0.000 0.414 49 E CB -0.365 29.355 29.700 0.033 0.000 1.047 49 E HN 0.415 nan 8.360 nan 0.000 0.238 50 K N 0.069 120.444 120.400 -0.041 0.000 2.399 50 K HA 0.084 4.404 4.320 0.000 0.000 0.204 50 K C -0.458 175.881 176.600 -0.436 0.000 1.023 50 K CA -0.038 56.100 56.287 -0.248 0.000 1.127 50 K CB 0.442 32.733 32.500 -0.348 0.000 0.856 50 K HN 0.111 nan 8.250 nan 0.000 0.514 51 Y N 1.943 122.235 120.300 -0.014 0.000 2.326 51 Y HA 0.325 4.875 4.550 0.000 0.000 0.329 51 Y C 0.112 176.010 175.900 -0.004 0.000 0.973 51 Y CA -1.284 56.811 58.100 -0.008 0.000 1.162 51 Y CB 1.273 39.727 38.460 -0.010 0.000 1.147 51 Y HN -0.183 nan 8.280 nan 0.000 0.456 52 K N 1.672 122.137 120.400 0.108 0.000 2.362 52 K HA 0.407 4.727 4.320 0.000 0.000 0.245 52 K C -0.563 176.085 176.600 0.081 0.000 1.040 52 K CA -1.044 55.286 56.287 0.072 0.000 0.961 52 K CB 1.151 33.674 32.500 0.039 0.000 1.252 52 K HN 0.549 nan 8.250 nan 0.000 0.503 53 L N -0.033 121.225 121.223 0.060 0.000 2.418 53 L HA 0.350 4.690 4.340 0.000 0.000 0.265 53 L C 0.945 177.848 176.870 0.055 0.000 1.143 53 L CA 1.477 56.352 54.840 0.058 0.000 0.809 53 L CB 0.474 42.565 42.059 0.054 0.000 1.124 53 L HN 0.907 nan 8.230 nan 0.000 0.456 54 G N 1.785 110.618 108.800 0.055 0.000 2.136 54 G HA2 -0.245 3.715 3.960 0.000 0.000 0.242 54 G HA3 -0.245 3.715 3.960 0.000 0.000 0.242 54 G C -0.081 174.848 174.900 0.049 0.000 0.989 54 G CA 0.319 45.449 45.100 0.050 0.000 0.682 54 G HN 0.702 nan 8.290 nan 0.000 0.522 55 D N -0.913 119.523 120.400 0.060 0.000 2.388 55 D HA 0.618 5.258 4.640 0.000 0.000 0.254 55 D C 0.417 176.752 176.300 0.058 0.000 1.111 55 D CA -0.145 53.898 54.000 0.071 0.000 0.993 55 D CB 1.743 42.615 40.800 0.120 0.000 1.118 55 D HN 0.356 nan 8.370 nan 0.000 0.502 56 V N 0.427 120.378 119.914 0.061 0.000 2.487 56 V HA 0.661 4.782 4.120 0.000 0.000 0.298 56 V C -0.186 175.938 176.094 0.049 0.000 1.028 56 V CA -0.890 61.434 62.300 0.040 0.000 0.860 56 V CB 1.177 33.019 31.823 0.032 0.000 0.991 56 V HN 0.469 nan 8.190 nan 0.000 0.427 57 V N 0.928 120.853 119.914 0.018 0.000 3.049 57 V HA 0.713 4.833 4.120 0.000 0.000 0.309 57 V C -0.617 175.462 176.094 -0.025 0.000 1.148 57 V CA -0.795 61.507 62.300 0.003 0.000 0.990 57 V CB 2.181 33.961 31.823 -0.072 0.000 1.039 57 V HN 0.843 nan 8.190 nan 0.000 0.430 58 E N 2.605 122.793 120.200 -0.021 0.000 2.319 58 E HA 0.585 4.936 4.350 0.000 0.000 0.268 58 E C -1.151 175.419 176.600 -0.050 0.000 1.050 58 E CA -0.738 55.644 56.400 -0.031 0.000 0.878 58 E CB 1.735 31.425 29.700 -0.017 0.000 1.066 58 E HN 0.520 nan 8.360 nan 0.000 0.406 59 I N 2.634 123.175 120.570 -0.049 0.000 2.533 59 I HA 0.351 4.521 4.170 0.000 0.000 0.290 59 I C -0.364 175.709 176.117 -0.072 0.000 1.056 59 I CA -0.623 60.658 61.300 -0.031 0.000 1.057 59 I CB 1.578 39.590 38.000 0.019 0.000 1.240 59 I HN 0.548 nan 8.210 nan 0.000 0.423 60 I N 4.841 125.353 120.570 -0.096 0.000 2.493 60 I HA 0.362 4.532 4.170 0.000 0.000 0.298 60 I C 0.366 176.238 176.117 -0.409 0.000 0.998 60 I CA -0.474 60.704 61.300 -0.202 0.000 1.137 60 I CB 1.871 39.796 38.000 -0.126 0.000 1.310 60 I HN 0.699 nan 8.210 nan 0.000 0.445 61 E N 4.557 124.367 120.200 -0.650 0.000 2.418 61 E HA 0.250 4.600 4.350 0.000 0.000 0.261 61 E C -1.007 175.343 176.600 -0.415 0.000 1.070 61 E CA 0.066 55.885 56.400 -0.969 0.000 0.931 61 E CB 0.760 30.037 29.700 -0.705 0.000 0.954 61 E HN 0.725 nan 8.360 nan 0.000 0.439 62 S N 1.942 117.489 115.700 -0.256 0.000 2.790 62 S HA 0.356 4.826 4.470 0.000 0.000 0.292 62 S C -1.115 173.472 174.600 -0.021 0.000 1.197 62 S CA -0.987 57.162 58.200 -0.085 0.000 0.851 62 S CB 0.939 64.126 63.200 -0.021 0.000 1.217 62 S HN 0.593 nan 8.310 nan 0.000 0.526 63 R N 1.559 122.052 120.500 -0.013 0.000 2.357 63 R HA 0.399 4.740 4.340 0.000 0.000 0.296 63 R C -2.917 173.388 176.300 0.010 0.000 1.052 63 R CA -1.593 54.504 56.100 -0.004 0.000 0.988 63 R CB 0.030 30.319 30.300 -0.019 0.000 1.025 63 R HN 0.263 nan 8.270 nan 0.000 0.469 64 P HA -0.066 nan 4.420 nan 0.000 0.266 64 P C -0.133 177.161 177.300 -0.009 0.000 1.186 64 P CA 0.302 63.417 63.100 0.026 0.000 0.767 64 P CB 0.376 32.090 31.700 0.023 0.000 0.820 65 I N -0.465 120.100 120.570 -0.008 0.000 4.592 65 I HA 0.134 4.304 4.170 0.000 0.000 0.329 65 I C 0.425 176.534 176.117 -0.013 0.000 1.309 65 I CA 0.613 61.885 61.300 -0.047 0.000 1.243 65 I CB 0.236 38.181 38.000 -0.093 0.000 1.241 65 I HN 0.457 nan 8.210 nan 0.000 0.434 66 S N -0.778 114.926 115.700 0.006 0.000 2.688 66 S HA 0.284 4.754 4.470 0.000 0.000 0.269 66 S C -0.812 173.794 174.600 0.011 0.000 1.060 66 S CA -1.123 57.083 58.200 0.009 0.000 0.844 66 S CB 1.036 64.246 63.200 0.016 0.000 1.095 66 S HN 0.074 nan 8.310 nan 0.000 0.466 67 K N 0.223 120.626 120.400 0.005 0.000 2.397 67 K HA 0.162 4.482 4.320 0.000 0.000 0.265 67 K C 1.046 177.643 176.600 -0.005 0.000 0.982 67 K CA 0.700 56.987 56.287 0.001 0.000 0.931 67 K CB 0.120 32.617 32.500 -0.004 0.000 0.943 67 K HN 0.925 nan 8.250 nan 0.000 0.501 68 R N 0.298 120.789 120.500 -0.015 0.000 4.021 68 R HA -0.234 4.106 4.340 0.000 0.000 0.448 68 R C -0.765 175.513 176.300 -0.037 0.000 0.916 68 R CA 2.432 58.510 56.100 -0.038 0.000 1.618 68 R CB -1.365 28.910 30.300 -0.042 0.000 2.271 68 R HN 0.691 nan 8.270 nan 0.000 0.507 69 K N -0.199 120.201 120.400 0.000 0.000 2.307 69 K HA 0.425 4.745 4.320 0.000 0.000 0.263 69 K C -0.018 176.629 176.600 0.078 0.000 0.973 69 K CA -0.575 55.729 56.287 0.028 0.000 0.846 69 K CB 0.881 33.407 32.500 0.043 0.000 1.100 69 K HN 0.090 nan 8.250 nan 0.000 0.438 70 R N 2.435 123.028 120.500 0.155 0.000 2.612 70 R HA 0.282 4.622 4.340 0.000 0.000 0.260 70 R C -0.759 175.880 176.300 0.566 0.000 0.943 70 R CA 0.063 56.351 56.100 0.314 0.000 1.036 70 R CB 0.600 31.128 30.300 0.379 0.000 1.520 70 R HN 0.457 nan 8.270 nan 0.000 0.563 71 F N 1.210 121.196 119.950 0.060 0.000 2.443 71 F HA 0.530 5.057 4.527 0.000 0.000 0.335 71 F C 0.542 176.367 175.800 0.042 0.000 1.104 71 F CA -1.233 56.788 58.000 0.035 0.000 1.013 71 F CB 1.479 40.491 39.000 0.019 0.000 1.136 71 F HN -0.416 nan 8.300 nan 0.000 0.470 72 R N 1.442 122.056 120.500 0.190 0.000 2.486 72 R HA 0.460 4.800 4.340 0.000 0.000 0.286 72 R C -1.006 175.332 176.300 0.063 0.000 0.999 72 R CA -1.055 55.138 56.100 0.155 0.000 0.993 72 R CB 1.830 32.207 30.300 0.128 0.000 1.084 72 R HN 0.356 nan 8.270 nan 0.000 0.487 73 V N 4.636 124.543 119.914 -0.011 0.000 2.458 73 V HA -0.116 4.004 4.120 0.000 0.000 0.287 73 V C 1.709 177.742 176.094 -0.102 0.000 1.009 73 V CA 0.376 62.573 62.300 -0.172 0.000 1.091 73 V CB 0.084 31.626 31.823 -0.468 0.000 0.960 73 V HN 0.647 nan 8.190 nan 0.000 0.476 74 L N 6.112 127.286 121.223 -0.082 0.000 1.863 74 L HA 0.138 4.478 4.340 0.000 0.000 0.225 74 L C 1.099 177.987 176.870 0.030 0.000 1.098 74 L CA 1.576 56.402 54.840 -0.024 0.000 0.814 74 L CB -0.089 41.954 42.059 -0.026 0.000 0.888 74 L HN 0.908 nan 8.230 nan 0.000 0.431 75 R N -0.459 120.074 120.500 0.054 0.000 2.668 75 R HA 0.420 4.760 4.340 0.000 0.000 0.272 75 R C -0.963 175.442 176.300 0.174 0.000 1.019 75 R CA -0.925 55.262 56.100 0.145 0.000 0.894 75 R CB 1.074 31.426 30.300 0.087 0.000 1.228 75 R HN 0.144 nan 8.270 nan 0.000 0.460 76 L N 2.214 123.609 121.223 0.286 0.000 2.506 76 L HA 0.069 4.409 4.340 0.000 0.000 0.281 76 L C 0.010 176.944 176.870 0.106 0.000 1.228 76 L CA 0.606 55.584 54.840 0.230 0.000 0.850 76 L CB 1.332 43.490 42.059 0.164 0.000 1.110 76 L HN 0.702 nan 8.230 nan 0.000 0.496 77 V N 1.524 121.487 119.914 0.082 0.000 3.539 77 V HA 0.330 4.450 4.120 0.000 0.000 0.262 77 V C -0.303 175.814 176.094 0.038 0.000 1.381 77 V CA 0.644 62.972 62.300 0.048 0.000 1.060 77 V CB -0.729 31.115 31.823 0.035 0.000 0.842 77 V HN 0.976 nan 8.190 nan 0.000 0.445 78 E N -1.051 119.176 120.200 0.046 0.000 2.720 78 E HA 0.264 4.614 4.350 0.000 0.000 0.298 78 E C -0.895 175.728 176.600 0.038 0.000 1.150 78 E CA -0.152 56.268 56.400 0.034 0.000 0.921 78 E CB 0.450 30.165 29.700 0.025 0.000 1.164 78 E HN -0.013 nan 8.360 nan 0.000 0.447 79 S N 1.775 117.492 115.700 0.028 0.000 2.693 79 S HA 0.754 5.224 4.470 0.000 0.000 0.276 79 S C 0.526 175.141 174.600 0.024 0.000 1.192 79 S CA 0.607 58.823 58.200 0.027 0.000 0.994 79 S CB 0.760 63.969 63.200 0.014 0.000 1.012 79 S HN 1.856 nan 8.310 nan 0.000 0.550 80 G N 2.406 111.221 108.800 0.025 0.000 3.320 80 G HA2 -0.112 3.848 3.960 0.000 0.000 0.430 80 G HA3 -0.112 3.848 3.960 0.000 0.000 0.430 80 G C -0.121 174.794 174.900 0.024 0.000 0.806 80 G CA -0.115 44.998 45.100 0.022 0.000 0.746 80 G HN 0.652 nan 8.290 nan 0.000 0.414 81 R N 2.193 122.709 120.500 0.027 0.000 2.507 81 R HA 0.007 4.347 4.340 0.000 0.000 0.180 81 R C 1.874 178.193 176.300 0.032 0.000 0.574 81 R CA -0.085 56.032 56.100 0.027 0.000 0.804 81 R CB -0.827 29.490 30.300 0.028 0.000 1.231 81 R HN 0.553 nan 8.270 nan 0.000 0.565 82 M N 0.850 120.469 119.600 0.032 0.000 2.337 82 M HA -0.163 4.317 4.480 0.000 0.000 0.261 82 M C 1.633 177.954 176.300 0.036 0.000 1.067 82 M CA 1.579 56.901 55.300 0.036 0.000 1.074 82 M CB -1.009 31.609 32.600 0.030 0.000 1.395 82 M HN 0.179 nan 8.290 nan 0.000 0.431 83 D N 1.073 121.491 120.400 0.029 0.000 2.127 83 D HA -0.235 4.405 4.640 0.000 0.000 0.190 83 D C 2.084 178.406 176.300 0.036 0.000 1.000 83 D CA 1.505 55.521 54.000 0.026 0.000 0.839 83 D CB -0.963 39.850 40.800 0.020 0.000 0.955 83 D HN 0.398 nan 8.370 nan 0.000 0.446 84 L N 0.619 121.866 121.223 0.041 0.000 2.013 84 L HA -0.207 4.133 4.340 0.000 0.000 0.212 84 L C 3.062 179.984 176.870 0.087 0.000 1.073 84 L CA 1.056 55.928 54.840 0.054 0.000 0.753 84 L CB -0.728 41.358 42.059 0.044 0.000 0.890 84 L HN -0.040 nan 8.230 nan 0.000 0.432 85 V N 0.205 120.171 119.914 0.087 0.000 2.250 85 V HA -0.380 3.740 4.120 0.000 0.000 0.253 85 V C 2.492 178.658 176.094 0.120 0.000 1.065 85 V CA 2.413 64.787 62.300 0.123 0.000 1.039 85 V CB -0.634 31.241 31.823 0.086 0.000 0.647 85 V HN 0.534 nan 8.190 nan 0.000 0.446 86 E N -0.384 119.852 120.200 0.059 0.000 2.072 86 E HA -0.176 4.174 4.350 0.000 0.000 0.191 86 E C 1.997 178.610 176.600 0.021 0.000 0.985 86 E CA 0.721 57.132 56.400 0.018 0.000 0.801 86 E CB -0.226 29.477 29.700 0.005 0.000 0.750 86 E HN 0.444 nan 8.360 nan 0.000 0.452 87 K N 0.231 120.662 120.400 0.052 0.000 2.589 87 K HA -0.163 4.157 4.320 0.000 0.000 0.195 87 K C 1.120 177.788 176.600 0.113 0.000 1.042 87 K CA 0.985 57.306 56.287 0.056 0.000 0.940 87 K CB -0.192 32.341 32.500 0.055 0.000 0.776 87 K HN 0.356 nan 8.250 nan 0.000 0.487 88 Y N -1.059 119.235 120.300 -0.009 0.000 3.012 88 Y HA 0.172 4.723 4.550 0.000 0.000 0.236 88 Y C 1.786 177.683 175.900 -0.005 0.000 1.017 88 Y CA -0.315 57.782 58.100 -0.005 0.000 1.364 88 Y CB -0.400 38.066 38.460 0.011 0.000 1.491 88 Y HN -0.156 nan 8.280 nan 0.000 0.435 89 L N 0.616 121.672 121.223 -0.279 0.000 1.965 89 L HA -0.281 4.059 4.340 0.000 0.000 0.226 89 L C 2.153 178.860 176.870 -0.273 0.000 1.083 89 L CA 2.288 56.925 54.840 -0.339 0.000 0.790 89 L CB -0.671 41.330 42.059 -0.096 0.000 0.898 89 L HN 0.350 nan 8.230 nan 0.000 0.439 90 I N -0.340 120.141 120.570 -0.149 0.000 2.264 90 I HA -0.318 3.852 4.170 0.000 0.000 0.248 90 I C 2.650 178.670 176.117 -0.161 0.000 1.111 90 I CA 1.348 62.576 61.300 -0.121 0.000 1.382 90 I CB -1.434 36.523 38.000 -0.072 0.000 1.060 90 I HN 0.445 nan 8.210 nan 0.000 0.418 91 R N 1.100 121.494 120.500 -0.176 0.000 2.112 91 R HA -0.256 4.084 4.340 0.000 0.000 0.242 91 R C 2.517 178.618 176.300 -0.332 0.000 1.137 91 R CA 2.228 58.207 56.100 -0.201 0.000 0.944 91 R CB -0.281 29.952 30.300 -0.112 0.000 0.857 91 R HN 0.295 nan 8.270 nan 0.000 0.435 92 R N 0.522 120.811 120.500 -0.352 0.000 2.109 92 R HA -0.260 4.080 4.340 0.000 0.000 0.227 92 R C 2.327 178.532 176.300 -0.158 0.000 1.132 92 R CA 2.296 58.249 56.100 -0.244 0.000 0.907 92 R CB -0.697 29.486 30.300 -0.196 0.000 0.825 92 R HN 0.426 nan 8.270 nan 0.000 0.432 93 Q N 0.157 119.889 119.800 -0.113 0.000 2.226 93 Q HA -0.306 4.034 4.340 0.000 0.000 0.220 93 Q C 1.342 177.313 176.000 -0.049 0.000 1.037 93 Q CA 2.734 58.501 55.803 -0.060 0.000 0.940 93 Q CB -0.372 28.321 28.738 -0.074 0.000 1.037 93 Q HN 0.520 nan 8.270 nan 0.000 0.420 94 N N -0.976 117.651 118.700 -0.122 0.000 2.585 94 N HA -0.106 4.634 4.740 0.000 0.000 0.188 94 N C 0.698 176.168 175.510 -0.068 0.000 1.102 94 N CA 0.822 53.806 53.050 -0.111 0.000 0.920 94 N CB -0.125 38.267 38.487 -0.158 0.000 0.963 94 N HN 0.359 nan 8.380 nan 0.000 0.447 95 Y N 1.040 121.321 120.300 -0.033 0.000 2.109 95 Y HA -0.099 4.451 4.550 0.000 0.000 0.285 95 Y C 2.167 178.055 175.900 -0.019 0.000 1.131 95 Y CA 0.910 58.996 58.100 -0.023 0.000 1.121 95 Y CB -0.709 37.736 38.460 -0.026 0.000 0.987 95 Y HN 0.160 nan 8.280 nan 0.000 0.495 96 E N 0.578 120.875 120.200 0.162 0.000 2.476 96 E HA -0.165 4.185 4.350 0.000 0.000 0.206 96 E C -0.010 176.621 176.600 0.052 0.000 1.079 96 E CA 0.848 57.294 56.400 0.078 0.000 0.891 96 E CB -0.267 29.461 29.700 0.047 0.000 0.821 96 E HN 0.356 nan 8.360 nan 0.000 0.572 97 S N -0.361 115.372 115.700 0.055 0.000 2.497 97 S HA 0.409 4.879 4.470 0.000 0.000 0.193 97 S C 0.109 174.733 174.600 0.039 0.000 1.360 97 S CA -0.682 57.537 58.200 0.031 0.000 1.204 97 S CB 0.501 63.707 63.200 0.011 0.000 1.171 97 S HN 0.248 nan 8.310 nan 0.000 0.502 98 L N 0.362 121.613 121.223 0.046 0.000 4.470 98 L HA 0.139 4.479 4.340 0.000 0.000 0.444 98 L C 1.029 177.918 176.870 0.032 0.000 1.083 98 L CA 0.260 55.127 54.840 0.044 0.000 1.613 98 L CB -0.152 41.950 42.059 0.072 0.000 1.591 98 L HN 0.537 nan 8.230 nan 0.000 0.608 99 S N -0.655 115.060 115.700 0.025 0.000 2.354 99 S HA 0.373 4.843 4.470 0.000 0.000 0.209 99 S C 0.559 175.165 174.600 0.011 0.000 1.248 99 S CA -0.203 58.006 58.200 0.015 0.000 1.211 99 S CB 0.289 63.496 63.200 0.011 0.000 0.896 99 S HN -0.011 nan 8.310 nan 0.000 0.447 100 K N 2.199 122.603 120.400 0.007 0.000 2.602 100 K HA 0.709 5.029 4.320 0.000 0.000 0.201 100 K C 0.279 176.881 176.600 0.005 0.000 1.070 100 K CA 0.031 56.321 56.287 0.005 0.000 1.026 100 K CB -0.092 32.410 32.500 0.003 0.000 1.534 100 K HN 0.773 nan 8.250 nan 0.000 0.560 101 R N 0.000 120.503 120.500 0.006 0.000 2.786 101 R HA 0.000 4.340 4.340 0.000 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