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 2xfz_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 0.000 177.312 177.300 0.021 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.708 31.700 0.014 0.000 0.726 3 K N 2.165 122.578 120.400 0.023 0.000 2.079 3 K HA 0.110 4.430 4.320 0.000 0.000 0.255 3 K C 0.556 177.191 176.600 0.059 0.000 1.114 3 K CA -0.426 55.881 56.287 0.034 0.000 1.056 3 K CB 0.267 32.784 32.500 0.028 0.000 1.176 3 K HN 0.265 nan 8.250 nan 0.000 0.353 4 K N 1.622 122.063 120.400 0.069 0.000 2.539 4 K HA -0.156 4.164 4.320 0.000 0.000 0.271 4 K C -0.851 175.806 176.600 0.094 0.000 1.004 4 K CA 0.699 57.034 56.287 0.080 0.000 1.117 4 K CB 0.261 32.826 32.500 0.109 0.000 0.815 4 K HN 0.201 nan 8.250 nan 0.000 0.481 5 V N 6.201 126.130 119.914 0.026 0.000 2.623 5 V HA 0.476 4.596 4.120 0.000 0.000 0.304 5 V C -0.873 175.163 176.094 -0.097 0.000 1.054 5 V CA -0.893 61.394 62.300 -0.022 0.000 0.882 5 V CB 1.408 33.223 31.823 -0.014 0.000 1.002 5 V HN 0.652 nan 8.190 nan 0.000 0.424 6 L N 3.170 124.272 121.223 -0.202 0.000 2.283 6 L HA 0.949 5.289 4.340 0.000 0.000 0.259 6 L C 0.194 176.917 176.870 -0.246 0.000 1.027 6 L CA -0.549 54.148 54.840 -0.240 0.000 0.828 6 L CB 2.179 44.019 42.059 -0.366 0.000 1.380 6 L HN 0.750 nan 8.230 nan 0.000 0.425 7 T N -2.220 112.212 114.554 -0.203 0.000 2.861 7 T HA 0.935 5.285 4.350 0.000 0.000 0.287 7 T C -0.270 174.327 174.700 -0.172 0.000 1.003 7 T CA -0.477 61.519 62.100 -0.173 0.000 0.977 7 T CB 1.756 70.557 68.868 -0.112 0.000 0.996 7 T HN 1.016 nan 8.240 nan 0.000 0.448 8 G N 0.825 109.526 108.800 -0.166 0.000 2.660 8 G HA2 0.573 4.533 3.960 0.000 0.000 0.290 8 G HA3 0.573 4.533 3.960 0.000 0.000 0.290 8 G C -1.176 173.659 174.900 -0.107 0.000 1.432 8 G CA -0.816 44.200 45.100 -0.139 0.000 0.807 8 G HN 0.899 nan 8.290 nan 0.000 0.485 9 V N 0.022 119.884 119.914 -0.087 0.000 2.649 9 V HA 0.406 4.526 4.120 0.000 0.000 0.292 9 V C 0.497 176.552 176.094 -0.065 0.000 1.055 9 V CA -0.681 61.583 62.300 -0.061 0.000 1.023 9 V CB 1.390 33.187 31.823 -0.044 0.000 0.992 9 V HN 0.506 nan 8.190 nan 0.000 0.480 10 V N 4.990 124.885 119.914 -0.032 0.000 2.432 10 V HA 0.226 4.347 4.120 0.000 0.000 0.271 10 V C 0.516 176.615 176.094 0.009 0.000 1.046 10 V CA -0.070 62.220 62.300 -0.016 0.000 0.945 10 V CB 1.342 33.172 31.823 0.012 0.000 0.992 10 V HN 0.819 nan 8.190 nan 0.000 0.471 11 V N 1.587 121.505 119.914 0.006 0.000 2.778 11 V HA 0.697 4.817 4.120 0.000 0.000 0.356 11 V C -0.011 176.163 176.094 0.134 0.000 1.283 11 V CA -0.070 62.282 62.300 0.087 0.000 1.247 11 V CB 0.143 32.002 31.823 0.060 0.000 1.408 11 V HN 0.827 nan 8.190 nan 0.000 0.620 12 S N 1.931 117.684 115.700 0.089 0.000 2.523 12 S HA 0.191 4.661 4.470 0.000 0.000 0.335 12 S C -0.855 173.785 174.600 0.066 0.000 0.817 12 S CA 0.209 58.462 58.200 0.089 0.000 0.800 12 S CB 0.829 64.091 63.200 0.104 0.000 1.106 12 S HN 0.829 nan 8.310 nan 0.000 0.490 13 D N 3.148 123.584 120.400 0.060 0.000 2.571 13 D HA 0.217 4.857 4.640 0.000 0.000 0.239 13 D C 0.890 177.218 176.300 0.047 0.000 1.267 13 D CA -0.398 53.633 54.000 0.053 0.000 0.823 13 D CB 0.346 41.176 40.800 0.050 0.000 1.056 13 D HN 0.278 nan 8.370 nan 0.000 0.494 14 K N 0.284 120.714 120.400 0.050 0.000 2.152 14 K HA 0.047 4.367 4.320 0.000 0.000 0.206 14 K C 1.119 177.744 176.600 0.041 0.000 1.048 14 K CA 0.880 57.193 56.287 0.043 0.000 0.933 14 K CB -0.199 32.328 32.500 0.046 0.000 0.721 14 K HN 0.308 nan 8.250 nan 0.000 0.447 15 M N 0.926 120.554 119.600 0.046 0.000 2.247 15 M HA 0.105 4.585 4.480 0.000 0.000 0.326 15 M C -0.195 176.132 176.300 0.045 0.000 1.134 15 M CA -0.088 55.239 55.300 0.046 0.000 1.136 15 M CB 0.985 33.618 32.600 0.054 0.000 1.454 15 M HN -0.044 nan 8.290 nan 0.000 0.467 16 Q N 2.032 121.859 119.800 0.046 0.000 2.344 16 Q HA 0.170 4.510 4.340 0.000 0.000 0.253 16 Q C -0.784 175.250 176.000 0.057 0.000 1.050 16 Q CA -0.028 55.802 55.803 0.044 0.000 0.912 16 Q CB 0.157 28.920 28.738 0.042 0.000 1.258 16 Q HN 0.485 nan 8.270 nan 0.000 0.443 17 K N 0.821 121.245 120.400 0.040 0.000 3.203 17 K HA -0.126 4.194 4.320 0.000 0.000 0.270 17 K C -1.018 175.604 176.600 0.035 0.000 1.132 17 K CA 0.469 56.765 56.287 0.015 0.000 0.794 17 K CB -1.650 30.881 32.500 0.053 0.000 1.270 17 K HN 0.680 nan 8.250 nan 0.000 0.491 18 T N -0.928 113.653 114.554 0.044 0.000 2.886 18 T HA 0.547 4.897 4.350 0.000 0.000 0.330 18 T C -1.130 173.605 174.700 0.057 0.000 1.488 18 T CA -0.456 61.684 62.100 0.067 0.000 1.054 18 T CB 2.432 71.355 68.868 0.092 0.000 1.348 18 T HN 0.411 nan 8.240 nan 0.000 0.489 19 V N -1.065 118.883 119.914 0.056 0.000 2.711 19 V HA 0.725 4.845 4.120 0.000 0.000 0.304 19 V C -0.332 175.787 176.094 0.041 0.000 1.097 19 V CA -0.784 61.544 62.300 0.046 0.000 0.906 19 V CB 1.573 33.417 31.823 0.036 0.000 1.015 19 V HN 0.869 nan 8.190 nan 0.000 0.427 20 T N 4.654 119.232 114.554 0.041 0.000 2.799 20 T HA 0.487 4.837 4.350 0.000 0.000 0.296 20 T C 0.028 174.723 174.700 -0.007 0.000 0.947 20 T CA 0.065 62.183 62.100 0.029 0.000 1.141 20 T CB 0.783 69.672 68.868 0.036 0.000 0.891 20 T HN 0.822 nan 8.240 nan 0.000 0.533 21 V N 5.493 125.403 119.914 -0.006 0.000 2.378 21 V HA 0.344 4.464 4.120 0.000 0.000 0.288 21 V C -0.126 175.934 176.094 -0.056 0.000 1.016 21 V CA -1.052 61.216 62.300 -0.054 0.000 0.840 21 V CB 1.307 33.074 31.823 -0.094 0.000 0.994 21 V HN 0.643 nan 8.190 nan 0.000 0.431 22 L N 7.326 128.475 121.223 -0.122 0.000 2.278 22 L HA 0.524 4.864 4.340 0.000 0.000 0.287 22 L C -0.268 176.539 176.870 -0.106 0.000 1.072 22 L CA 0.414 55.172 54.840 -0.138 0.000 0.819 22 L CB 1.096 42.997 42.059 -0.263 0.000 1.176 22 L HN 0.469 nan 8.230 nan 0.000 0.435 23 V N 5.987 125.863 119.914 -0.064 0.000 2.378 23 V HA 0.438 4.558 4.120 0.000 0.000 0.288 23 V C 0.296 176.366 176.094 -0.039 0.000 1.016 23 V CA -0.754 61.481 62.300 -0.108 0.000 0.840 23 V CB 1.164 32.829 31.823 -0.264 0.000 0.994 23 V HN 0.778 nan 8.190 nan 0.000 0.431 24 E N 4.431 124.604 120.200 -0.045 0.000 2.602 24 E HA 0.834 5.184 4.350 0.000 0.000 0.255 24 E C -0.296 176.300 176.600 -0.006 0.000 1.268 24 E CA -0.800 55.590 56.400 -0.016 0.000 1.007 24 E CB 1.320 31.005 29.700 -0.026 0.000 1.208 24 E HN 0.772 nan 8.360 nan 0.000 0.584 25 R N -0.954 119.552 120.500 0.011 0.000 3.012 25 R HA 0.268 4.608 4.340 0.000 0.000 0.287 25 R C -1.399 174.918 176.300 0.029 0.000 0.990 25 R CA -0.719 55.402 56.100 0.035 0.000 0.839 25 R CB 0.768 31.118 30.300 0.084 0.000 1.317 25 R HN 0.414 nan 8.270 nan 0.000 0.518 26 Q N 0.072 119.900 119.800 0.048 0.000 2.668 26 Q HA 0.792 5.132 4.340 0.000 0.000 0.298 26 Q C -1.309 174.772 176.000 0.136 0.000 1.071 26 Q CA -0.977 54.802 55.803 -0.040 0.000 0.789 26 Q CB 2.774 31.473 28.738 -0.064 0.000 1.497 26 Q HN 0.606 nan 8.270 nan 0.000 0.460 27 F N -2.675 117.281 119.950 0.011 0.000 2.866 27 F HA 0.441 4.968 4.527 0.000 0.000 0.327 27 F C -3.261 172.559 175.800 0.032 0.000 1.139 27 F CA -1.831 56.179 58.000 0.018 0.000 0.920 27 F CB 0.283 39.291 39.000 0.012 0.000 1.288 27 F HN 0.222 nan 8.300 nan 0.000 0.449 28 P HA 0.156 nan 4.420 nan 0.000 0.286 28 P C -1.053 176.496 177.300 0.415 0.000 1.261 28 P CA -0.044 63.197 63.100 0.235 0.000 0.821 28 P CB 1.103 32.908 31.700 0.174 0.000 1.013 29 H N 5.265 124.467 119.070 0.220 0.000 3.082 29 H HA 0.063 4.619 4.556 0.000 0.000 0.275 29 H C -1.322 174.133 175.328 0.212 0.000 1.032 29 H CA -1.912 54.302 56.048 0.276 0.000 1.477 29 H CB 0.145 30.060 29.762 0.256 0.000 1.520 29 H HN 0.220 nan 8.280 nan 0.000 0.521 30 P HA -0.110 nan 4.420 nan 0.000 0.278 30 P C 0.609 178.022 177.300 0.188 0.000 1.366 30 P CA 0.478 63.739 63.100 0.268 0.000 0.750 30 P CB 0.155 31.954 31.700 0.165 0.000 1.271 31 L N -3.492 117.810 121.223 0.132 0.000 3.712 31 L HA 0.264 4.604 4.340 0.000 0.000 0.357 31 L C 0.515 176.967 176.870 -0.695 0.000 1.071 31 L CA 0.726 55.393 54.840 -0.289 0.000 1.346 31 L CB -0.036 41.843 42.059 -0.299 0.000 1.923 31 L HN -0.290 nan 8.230 nan 0.000 0.621 32 Y N -0.219 119.819 120.300 -0.436 0.000 2.682 32 Y HA 0.610 5.160 4.550 0.000 0.000 0.251 32 Y C 1.781 177.643 175.900 -0.064 0.000 1.172 32 Y CA -0.010 57.913 58.100 -0.294 0.000 1.186 32 Y CB 0.464 38.655 38.460 -0.448 0.000 1.216 32 Y HN 0.166 nan 8.280 nan 0.000 0.540 33 G N 1.315 110.174 108.800 0.098 0.000 4.982 33 G HA2 -0.502 3.458 3.960 0.000 0.000 0.351 33 G HA3 -0.502 3.458 3.960 0.000 0.000 0.351 33 G C 0.691 175.683 174.900 0.153 0.000 1.462 33 G CA 0.763 45.933 45.100 0.117 0.000 1.248 33 G HN 0.414 nan 8.290 nan 0.000 0.842 34 K N 1.000 121.474 120.400 0.123 0.000 2.456 34 K HA 0.042 4.362 4.320 0.000 0.000 0.254 34 K C 0.862 177.502 176.600 0.066 0.000 1.032 34 K CA 0.508 56.848 56.287 0.088 0.000 1.133 34 K CB 0.011 32.562 32.500 0.085 0.000 0.755 34 K HN 0.544 nan 8.250 nan 0.000 0.469 35 V N 5.646 125.564 119.914 0.007 0.000 3.376 35 V HA 0.249 4.369 4.120 0.000 0.000 0.303 35 V C 0.669 176.670 176.094 -0.155 0.000 1.100 35 V CA 0.298 62.557 62.300 -0.068 0.000 1.126 35 V CB 0.307 32.094 31.823 -0.059 0.000 1.085 35 V HN 0.783 nan 8.190 nan 0.000 0.480 36 I N -0.757 119.611 120.570 -0.337 0.000 2.753 36 I HA 0.523 4.693 4.170 0.000 0.000 0.291 36 I C -0.861 174.977 176.117 -0.466 0.000 1.425 36 I CA -1.128 59.948 61.300 -0.373 0.000 1.039 36 I CB 2.037 39.791 38.000 -0.411 0.000 1.349 36 I HN 0.716 nan 8.210 nan 0.000 0.430 37 K N 3.748 123.993 120.400 -0.259 0.000 2.098 37 K HA 0.827 5.147 4.320 0.000 0.000 0.258 37 K C -0.868 175.658 176.600 -0.123 0.000 0.973 37 K CA -0.845 55.336 56.287 -0.176 0.000 0.898 37 K CB 2.411 34.855 32.500 -0.094 0.000 1.057 37 K HN 0.745 nan 8.250 nan 0.000 0.447 38 R N 0.838 121.314 120.500 -0.039 0.000 2.584 38 R HA 0.286 4.626 4.340 0.000 0.000 0.276 38 R C -1.245 175.086 176.300 0.051 0.000 1.046 38 R CA -0.250 55.871 56.100 0.035 0.000 0.906 38 R CB 2.396 32.779 30.300 0.140 0.000 1.215 38 R HN 0.872 nan 8.270 nan 0.000 0.449 39 S N 2.004 117.732 115.700 0.047 0.000 2.694 39 S HA 0.655 5.125 4.470 0.000 0.000 0.278 39 S C -1.080 173.558 174.600 0.064 0.000 1.152 39 S CA -0.706 57.519 58.200 0.040 0.000 1.010 39 S CB 1.005 64.218 63.200 0.021 0.000 1.104 39 S HN 0.503 nan 8.310 nan 0.000 0.547 40 K N 0.675 121.112 120.400 0.062 0.000 2.669 40 K HA 0.110 4.430 4.320 0.000 0.000 0.274 40 K C -1.990 174.676 176.600 0.109 0.000 1.057 40 K CA -0.333 55.998 56.287 0.072 0.000 1.001 40 K CB 0.560 33.139 32.500 0.132 0.000 1.384 40 K HN 0.512 nan 8.250 nan 0.000 0.418 41 K N 2.609 123.006 120.400 -0.005 0.000 2.118 41 K HA 0.386 4.706 4.320 0.000 0.000 0.267 41 K C -1.098 175.495 176.600 -0.012 0.000 0.991 41 K CA -0.638 55.658 56.287 0.015 0.000 0.916 41 K CB 0.789 33.258 32.500 -0.052 0.000 1.041 41 K HN 0.308 nan 8.250 nan 0.000 0.455 42 Y N 1.100 121.345 120.300 -0.092 0.000 2.373 42 Y HA 0.250 4.800 4.550 0.000 0.000 0.336 42 Y C -0.372 175.520 175.900 -0.014 0.000 0.979 42 Y CA -0.818 57.242 58.100 -0.066 0.000 1.080 42 Y CB 1.290 39.608 38.460 -0.237 0.000 1.190 42 Y HN 0.292 nan 8.280 nan 0.000 0.446 43 L N 4.183 125.507 121.223 0.168 0.000 2.375 43 L HA 0.517 4.857 4.340 0.000 0.000 0.276 43 L C 0.335 177.321 176.870 0.193 0.000 1.162 43 L CA -0.591 54.334 54.840 0.141 0.000 0.991 43 L CB -0.073 42.049 42.059 0.105 0.000 1.315 43 L HN 0.705 nan 8.230 nan 0.000 0.431 44 A N 1.782 124.698 122.820 0.160 0.000 2.362 44 A HA 0.263 4.583 4.320 0.000 0.000 0.276 44 A C -0.048 177.629 177.584 0.155 0.000 1.153 44 A CA -0.386 51.755 52.037 0.173 0.000 0.813 44 A CB 0.134 19.176 19.000 0.070 0.000 1.081 44 A HN 0.700 nan 8.150 nan 0.000 0.507 45 H N 0.968 120.091 119.070 0.088 0.000 2.895 45 H HA 0.338 4.894 4.556 0.000 0.000 0.371 45 H C -0.635 174.734 175.328 0.068 0.000 1.219 45 H CA 1.412 57.502 56.048 0.069 0.000 1.431 45 H CB 0.670 30.468 29.762 0.060 0.000 1.414 45 H HN 0.605 nan 8.280 nan 0.000 0.617 46 D N 3.431 123.379 120.400 -0.754 0.000 2.684 46 D HA 0.065 4.705 4.640 0.000 0.000 0.233 46 D C -2.268 173.768 176.300 -0.440 0.000 1.374 46 D CA -0.990 52.769 54.000 -0.401 0.000 0.906 46 D CB 0.538 41.309 40.800 -0.049 0.000 1.526 46 D HN 0.381 nan 8.370 nan 0.000 0.518 47 P HA -0.151 nan 4.420 nan 0.000 0.215 47 P C 0.938 178.206 177.300 -0.054 0.000 1.153 47 P CA 1.094 64.100 63.100 -0.157 0.000 0.853 47 P CB 0.498 32.212 31.700 0.023 0.000 0.788 48 E N -0.178 119.999 120.200 -0.037 0.000 2.409 48 E HA -0.102 4.248 4.350 0.000 0.000 0.198 48 E C 0.075 176.652 176.600 -0.038 0.000 1.024 48 E CA 0.061 56.443 56.400 -0.030 0.000 0.861 48 E CB -0.439 29.236 29.700 -0.041 0.000 0.788 48 E HN 0.374 nan 8.360 nan 0.000 0.521 49 E N 0.086 120.269 120.200 -0.027 0.000 2.297 49 E HA -0.303 4.047 4.350 0.000 0.000 0.228 49 E C 0.769 177.352 176.600 -0.028 0.000 1.213 49 E CA 0.863 57.258 56.400 -0.010 0.000 0.712 49 E CB -1.059 28.636 29.700 -0.008 0.000 1.202 49 E HN 0.457 nan 8.360 nan 0.000 0.376 50 K N -0.716 119.640 120.400 -0.073 0.000 2.167 50 K HA 0.018 4.338 4.320 0.000 0.000 0.214 50 K C 0.483 176.987 176.600 -0.159 0.000 1.024 50 K CA -0.040 56.132 56.287 -0.192 0.000 0.951 50 K CB -0.310 31.960 32.500 -0.383 0.000 0.907 50 K HN 0.064 nan 8.250 nan 0.000 0.459 51 Y N 3.878 124.165 120.300 -0.020 0.000 2.987 51 Y HA -0.158 4.392 4.550 0.000 0.000 0.339 51 Y C 0.488 176.382 175.900 -0.011 0.000 1.272 51 Y CA 0.217 58.307 58.100 -0.015 0.000 1.562 51 Y CB 0.027 38.476 38.460 -0.018 0.000 1.253 51 Y HN 0.284 nan 8.280 nan 0.000 0.604 52 K N 2.304 122.778 120.400 0.124 0.000 2.409 52 K HA 0.681 5.001 4.320 0.000 0.000 0.252 52 K C -1.008 175.633 176.600 0.069 0.000 1.036 52 K CA -1.277 55.056 56.287 0.076 0.000 0.871 52 K CB 1.558 34.082 32.500 0.039 0.000 1.374 52 K HN 0.587 nan 8.250 nan 0.000 0.459 53 L N 0.599 121.854 121.223 0.055 0.000 2.536 53 L HA -0.020 4.320 4.340 0.000 0.000 0.294 53 L C 1.048 177.944 176.870 0.044 0.000 1.257 53 L CA 2.229 57.099 54.840 0.051 0.000 0.850 53 L CB -0.028 42.062 42.059 0.051 0.000 1.105 53 L HN 1.086 nan 8.230 nan 0.000 0.517 54 G N 1.912 110.737 108.800 0.041 0.000 2.363 54 G HA2 -0.304 3.656 3.960 0.000 0.000 0.238 54 G HA3 -0.304 3.656 3.960 0.000 0.000 0.238 54 G C 0.086 175.003 174.900 0.028 0.000 1.062 54 G CA 0.286 45.406 45.100 0.033 0.000 0.629 54 G HN 0.721 nan 8.290 nan 0.000 0.514 55 D N 0.322 120.746 120.400 0.039 0.000 2.423 55 D HA 0.454 5.094 4.640 0.000 0.000 0.238 55 D C 0.343 176.656 176.300 0.022 0.000 1.142 55 D CA 0.241 54.270 54.000 0.047 0.000 0.884 55 D CB 1.602 42.460 40.800 0.096 0.000 1.199 55 D HN 0.282 nan 8.370 nan 0.000 0.438 56 V N 3.069 122.990 119.914 0.013 0.000 2.304 56 V HA 0.317 4.437 4.120 0.000 0.000 0.278 56 V C 0.266 176.342 176.094 -0.031 0.000 1.018 56 V CA -0.629 61.659 62.300 -0.020 0.000 0.814 56 V CB 0.918 32.728 31.823 -0.020 0.000 1.021 56 V HN 0.421 nan 8.190 nan 0.000 0.440 57 V N 1.869 121.737 119.914 -0.076 0.000 3.234 57 V HA 0.698 4.818 4.120 0.000 0.000 0.317 57 V C -0.259 175.745 176.094 -0.149 0.000 1.147 57 V CA -0.979 61.248 62.300 -0.121 0.000 1.037 57 V CB 2.073 33.746 31.823 -0.249 0.000 1.148 57 V HN 0.721 nan 8.190 nan 0.000 0.455 58 E N 1.379 121.485 120.200 -0.157 0.000 2.156 58 E HA 0.495 4.845 4.350 0.000 0.000 0.279 58 E C -1.215 175.281 176.600 -0.174 0.000 0.965 58 E CA -0.689 55.623 56.400 -0.147 0.000 0.789 58 E CB 1.937 31.581 29.700 -0.093 0.000 1.098 58 E HN 0.449 nan 8.360 nan 0.000 0.397 59 I N 3.853 124.296 120.570 -0.213 0.000 2.353 59 I HA 0.381 4.551 4.170 0.000 0.000 0.293 59 I C 0.191 176.254 176.117 -0.090 0.000 0.992 59 I CA -0.590 60.578 61.300 -0.219 0.000 1.268 59 I CB 0.985 38.687 38.000 -0.497 0.000 1.387 59 I HN 0.575 nan 8.210 nan 0.000 0.478 60 I N 4.889 125.526 120.570 0.112 0.000 2.509 60 I HA 0.304 4.474 4.170 0.000 0.000 0.293 60 I C 0.382 176.757 176.117 0.431 0.000 1.020 60 I CA -0.616 60.808 61.300 0.207 0.000 1.088 60 I CB 1.890 39.949 38.000 0.097 0.000 1.267 60 I HN 0.673 nan 8.210 nan 0.000 0.430 61 E N 4.635 125.046 120.200 0.351 0.000 2.467 61 E HA 0.140 4.490 4.350 0.000 0.000 0.264 61 E C -1.085 175.459 176.600 -0.093 0.000 1.020 61 E CA 0.468 56.857 56.400 -0.018 0.000 0.945 61 E CB 0.633 30.330 29.700 -0.004 0.000 0.942 61 E HN 0.676 nan 8.360 nan 0.000 0.449 62 S N 2.097 117.642 115.700 -0.258 0.000 2.672 62 S HA 0.279 4.749 4.470 0.000 0.000 0.271 62 S C -1.172 173.338 174.600 -0.150 0.000 1.171 62 S CA -0.940 57.181 58.200 -0.131 0.000 0.817 62 S CB 1.224 64.395 63.200 -0.048 0.000 1.150 62 S HN 0.592 nan 8.310 nan 0.000 0.478 63 R N 1.521 121.966 120.500 -0.092 0.000 2.442 63 R HA 0.238 4.578 4.340 0.000 0.000 0.291 63 R C -2.751 173.490 176.300 -0.097 0.000 1.069 63 R CA -1.244 54.805 56.100 -0.086 0.000 1.022 63 R CB -0.228 30.036 30.300 -0.060 0.000 0.976 63 R HN 0.245 nan 8.270 nan 0.000 0.443 64 P HA -0.089 nan 4.420 nan 0.000 0.257 64 P C 0.029 177.274 177.300 -0.092 0.000 1.162 64 P CA 0.334 63.381 63.100 -0.090 0.000 0.762 64 P CB 0.296 31.952 31.700 -0.073 0.000 0.753 65 I N 1.432 121.944 120.570 -0.098 0.000 3.035 65 I HA -0.028 4.142 4.170 0.000 0.000 0.271 65 I C 1.299 177.363 176.117 -0.087 0.000 1.190 65 I CA 1.148 62.363 61.300 -0.143 0.000 1.472 65 I CB -0.406 37.485 38.000 -0.182 0.000 1.116 65 I HN 0.444 nan 8.210 nan 0.000 0.443 66 S N -1.874 113.795 115.700 -0.050 0.000 3.241 66 S HA 0.297 4.767 4.470 0.000 0.000 0.305 66 S C -0.477 174.110 174.600 -0.022 0.000 1.234 66 S CA -0.995 57.188 58.200 -0.029 0.000 1.238 66 S CB 1.286 64.480 63.200 -0.010 0.000 1.504 66 S HN 0.001 nan 8.310 nan 0.000 0.508 67 K N 0.484 120.878 120.400 -0.010 0.000 2.098 67 K HA 0.514 4.834 4.320 0.000 0.000 0.244 67 K C 0.535 177.136 176.600 0.001 0.000 1.014 67 K CA -0.284 55.997 56.287 -0.009 0.000 0.917 67 K CB 0.337 32.833 32.500 -0.006 0.000 1.072 67 K HN 0.624 nan 8.250 nan 0.000 0.477 68 R N -0.238 120.262 120.500 0.000 0.000 4.183 68 R HA -0.232 4.108 4.340 0.000 0.000 0.408 68 R C -0.518 175.809 176.300 0.045 0.000 0.870 68 R CA 1.930 58.038 56.100 0.014 0.000 1.788 68 R CB -1.086 29.224 30.300 0.017 0.000 2.415 68 R HN 0.597 nan 8.270 nan 0.000 0.490 69 K N 1.324 121.747 120.400 0.038 0.000 2.266 69 K HA 0.252 4.572 4.320 0.000 0.000 0.274 69 K C 0.173 176.777 176.600 0.008 0.000 1.090 69 K CA -0.162 56.164 56.287 0.065 0.000 0.925 69 K CB 1.012 33.547 32.500 0.059 0.000 1.225 69 K HN -0.025 nan 8.250 nan 0.000 0.458 70 R N 2.193 122.689 120.500 -0.006 0.000 2.661 70 R HA 0.305 4.645 4.340 0.000 0.000 0.429 70 R C -1.394 174.576 176.300 -0.550 0.000 1.044 70 R CA -0.166 55.783 56.100 -0.252 0.000 1.065 70 R CB 0.258 30.351 30.300 -0.344 0.000 1.377 70 R HN 0.371 nan 8.270 nan 0.000 0.600 71 F N -1.368 118.625 119.950 0.072 0.000 2.713 71 F HA 0.561 5.088 4.527 0.000 0.000 0.311 71 F C -0.192 175.650 175.800 0.070 0.000 1.141 71 F CA -0.864 57.177 58.000 0.068 0.000 0.939 71 F CB 1.658 40.715 39.000 0.095 0.000 1.325 71 F HN -0.271 nan 8.300 nan 0.000 0.453 72 R N 0.343 121.009 120.500 0.278 0.000 2.740 72 R HA 0.740 5.080 4.340 0.000 0.000 0.273 72 R C -1.872 174.446 176.300 0.029 0.000 0.998 72 R CA -1.171 55.018 56.100 0.148 0.000 0.900 72 R CB 2.607 32.990 30.300 0.138 0.000 1.223 72 R HN 0.335 nan 8.270 nan 0.000 0.466 73 V N 3.462 123.314 119.914 -0.103 0.000 2.461 73 V HA 0.041 4.161 4.120 0.000 0.000 0.275 73 V C 0.787 176.742 176.094 -0.232 0.000 1.047 73 V CA -0.009 62.103 62.300 -0.314 0.000 0.955 73 V CB 1.231 32.582 31.823 -0.786 0.000 0.988 73 V HN 0.626 nan 8.190 nan 0.000 0.471 74 L N 5.554 126.677 121.223 -0.166 0.000 2.062 74 L HA 0.280 4.620 4.340 0.000 0.000 0.202 74 L C 1.030 177.900 176.870 -0.001 0.000 1.079 74 L CA 1.374 56.181 54.840 -0.054 0.000 0.755 74 L CB -0.072 41.967 42.059 -0.032 0.000 0.913 74 L HN 0.852 nan 8.230 nan 0.000 0.445 75 R N -0.654 119.835 120.500 -0.018 0.000 2.536 75 R HA 0.405 4.745 4.340 0.000 0.000 0.269 75 R C -1.297 175.065 176.300 0.104 0.000 1.113 75 R CA -0.918 55.247 56.100 0.108 0.000 0.948 75 R CB 0.433 30.779 30.300 0.077 0.000 1.237 75 R HN 0.005 nan 8.270 nan 0.000 0.441 76 L N 3.425 124.814 121.223 0.277 0.000 2.559 76 L HA 0.034 4.374 4.340 0.000 0.000 0.274 76 L C -0.006 176.916 176.870 0.087 0.000 1.205 76 L CA 0.530 55.494 54.840 0.207 0.000 0.907 76 L CB 0.999 43.206 42.059 0.247 0.000 1.153 76 L HN 0.692 nan 8.230 nan 0.000 0.490 77 V N 3.796 123.737 119.914 0.045 0.000 2.913 77 V HA 0.114 4.234 4.120 0.000 0.000 0.193 77 V C 0.373 176.480 176.094 0.022 0.000 1.208 77 V CA 0.575 62.887 62.300 0.020 0.000 1.335 77 V CB -0.413 31.408 31.823 -0.004 0.000 1.011 77 V HN 0.921 nan 8.190 nan 0.000 0.493 78 E N 0.921 121.129 120.200 0.013 0.000 2.146 78 E HA 0.421 4.771 4.350 0.000 0.000 0.282 78 E C -0.513 176.099 176.600 0.020 0.000 0.989 78 E CA -0.094 56.313 56.400 0.013 0.000 0.799 78 E CB 1.539 31.242 29.700 0.005 0.000 1.088 78 E HN 0.246 nan 8.360 nan 0.000 0.397 79 S N 3.125 118.839 115.700 0.023 0.000 2.603 79 S HA 0.504 4.974 4.470 0.000 0.000 0.268 79 S C 0.441 175.052 174.600 0.019 0.000 1.317 79 S CA 0.528 58.744 58.200 0.027 0.000 1.012 79 S CB 0.346 63.560 63.200 0.022 0.000 0.926 79 S HN 1.114 nan 8.310 nan 0.000 0.539 80 G N 3.300 112.113 108.800 0.021 0.000 2.905 80 G HA2 -0.138 3.822 3.960 0.000 0.000 0.209 80 G HA3 -0.138 3.822 3.960 0.000 0.000 0.209 80 G C -0.237 174.671 174.900 0.014 0.000 0.658 80 G CA -0.311 44.799 45.100 0.017 0.000 0.826 80 G HN 0.613 nan 8.290 nan 0.000 0.359 81 R N 2.743 123.253 120.500 0.016 0.000 2.470 81 R HA 0.108 4.449 4.340 0.000 0.000 0.354 81 R C 1.835 178.147 176.300 0.019 0.000 1.058 81 R CA -0.486 55.622 56.100 0.013 0.000 1.183 81 R CB -0.302 30.003 30.300 0.009 0.000 1.398 81 R HN 0.620 nan 8.270 nan 0.000 0.679 82 M N 0.371 119.984 119.600 0.021 0.000 2.530 82 M HA -0.134 4.346 4.480 0.000 0.000 0.261 82 M C 1.232 177.547 176.300 0.025 0.000 1.067 82 M CA 1.344 56.660 55.300 0.027 0.000 1.071 82 M CB -0.705 31.908 32.600 0.022 0.000 1.405 82 M HN 0.134 nan 8.290 nan 0.000 0.478 83 D N 0.504 120.915 120.400 0.019 0.000 2.144 83 D HA -0.146 4.494 4.640 0.000 0.000 0.200 83 D C 2.065 178.378 176.300 0.022 0.000 0.978 83 D CA 1.024 55.033 54.000 0.015 0.000 0.833 83 D CB -0.520 40.285 40.800 0.009 0.000 0.961 83 D HN 0.386 nan 8.370 nan 0.000 0.470 84 L N 0.418 121.656 121.223 0.026 0.000 2.102 84 L HA -0.059 4.281 4.340 0.000 0.000 0.202 84 L C 2.849 179.761 176.870 0.070 0.000 1.076 84 L CA 0.285 55.145 54.840 0.034 0.000 0.761 84 L CB -0.185 41.884 42.059 0.017 0.000 0.921 84 L HN -0.116 nan 8.230 nan 0.000 0.444 85 V N 0.040 119.997 119.914 0.073 0.000 2.370 85 V HA -0.316 3.804 4.120 0.000 0.000 0.252 85 V C 2.577 178.749 176.094 0.130 0.000 1.068 85 V CA 1.732 64.106 62.300 0.124 0.000 1.061 85 V CB -0.492 31.387 31.823 0.093 0.000 0.656 85 V HN 0.443 nan 8.190 nan 0.000 0.455 86 E N -0.092 120.149 120.200 0.068 0.000 2.047 86 E HA -0.165 4.185 4.350 0.000 0.000 0.191 86 E C 2.315 178.934 176.600 0.031 0.000 0.987 86 E CA 0.847 57.268 56.400 0.034 0.000 0.799 86 E CB -0.295 29.415 29.700 0.016 0.000 0.752 86 E HN 0.466 nan 8.360 nan 0.000 0.449 87 K N 0.357 120.786 120.400 0.048 0.000 2.160 87 K HA -0.190 4.130 4.320 0.000 0.000 0.206 87 K C 2.103 178.749 176.600 0.077 0.000 1.047 87 K CA 0.969 57.282 56.287 0.043 0.000 0.930 87 K CB -0.611 31.914 32.500 0.043 0.000 0.720 87 K HN 0.269 nan 8.250 nan 0.000 0.450 88 Y N 1.181 121.467 120.300 -0.023 0.000 2.201 88 Y HA 0.012 4.562 4.550 0.000 0.000 0.292 88 Y C 1.935 177.819 175.900 -0.027 0.000 1.119 88 Y CA 0.946 59.033 58.100 -0.021 0.000 1.127 88 Y CB -0.471 37.988 38.460 -0.002 0.000 1.019 88 Y HN -0.130 nan 8.280 nan 0.000 0.514 89 L N 0.038 121.107 121.223 -0.256 0.000 2.353 89 L HA -0.206 4.134 4.340 0.000 0.000 0.220 89 L C 2.007 178.742 176.870 -0.225 0.000 1.133 89 L CA 0.497 55.139 54.840 -0.331 0.000 0.798 89 L CB -0.456 41.518 42.059 -0.141 0.000 0.922 89 L HN 0.311 nan 8.230 nan 0.000 0.445 90 I N -0.421 120.059 120.570 -0.152 0.000 2.429 90 I HA -0.149 4.021 4.170 0.000 0.000 0.247 90 I C 2.622 178.635 176.117 -0.172 0.000 1.099 90 I CA 1.104 62.330 61.300 -0.123 0.000 1.422 90 I CB -0.856 37.100 38.000 -0.072 0.000 1.112 90 I HN 0.249 nan 8.210 nan 0.000 0.430 91 R N 0.990 121.385 120.500 -0.175 0.000 2.120 91 R HA -0.127 4.213 4.340 0.000 0.000 0.234 91 R C 2.143 178.173 176.300 -0.450 0.000 1.123 91 R CA 1.058 57.023 56.100 -0.226 0.000 0.975 91 R CB -0.083 30.147 30.300 -0.117 0.000 0.866 91 R HN 0.126 nan 8.270 nan 0.000 0.446 92 R N 0.104 120.337 120.500 -0.445 0.000 2.335 92 R HA -0.015 4.325 4.340 0.000 0.000 0.223 92 R C 1.489 177.618 176.300 -0.285 0.000 0.940 92 R CA 0.298 56.088 56.100 -0.517 0.000 1.086 92 R CB 0.243 30.302 30.300 -0.400 0.000 1.073 92 R HN 0.345 nan 8.270 nan 0.000 0.504 93 Q N -0.748 118.890 119.800 -0.270 0.000 2.471 93 Q HA 0.046 4.386 4.340 0.000 0.000 0.241 93 Q C 0.811 176.751 176.000 -0.099 0.000 0.886 93 Q CA -0.092 55.643 55.803 -0.114 0.000 0.953 93 Q CB 0.377 29.057 28.738 -0.098 0.000 1.108 93 Q HN 0.303 nan 8.270 nan 0.000 0.575 94 N N 0.428 119.019 118.700 -0.181 0.000 2.417 94 N HA -0.182 4.558 4.740 0.000 0.000 0.187 94 N C 1.136 176.615 175.510 -0.051 0.000 1.027 94 N CA 0.951 53.927 53.050 -0.123 0.000 0.891 94 N CB -0.191 38.204 38.487 -0.153 0.000 0.956 94 N HN 0.287 nan 8.380 nan 0.000 0.442 95 Y N 1.989 122.274 120.300 -0.026 0.000 1.977 95 Y HA -0.266 4.284 4.550 0.000 0.000 0.264 95 Y C 2.339 178.230 175.900 -0.015 0.000 1.167 95 Y CA 1.492 59.580 58.100 -0.019 0.000 1.102 95 Y CB -0.978 37.468 38.460 -0.023 0.000 0.948 95 Y HN 0.053 nan 8.280 nan 0.000 0.489 96 E N -0.276 120.028 120.200 0.174 0.000 2.197 96 E HA -0.206 4.144 4.350 0.000 0.000 0.205 96 E C 1.826 178.460 176.600 0.057 0.000 1.029 96 E CA 1.759 58.209 56.400 0.084 0.000 0.828 96 E CB -0.626 29.106 29.700 0.054 0.000 0.737 96 E HN 0.222 nan 8.360 nan 0.000 0.464 97 S N -0.266 115.463 115.700 0.048 0.000 2.894 97 S HA 0.069 4.539 4.470 0.000 0.000 0.231 97 S C 1.000 175.621 174.600 0.035 0.000 0.971 97 S CA 0.402 58.618 58.200 0.028 0.000 1.005 97 S CB -0.127 63.080 63.200 0.011 0.000 0.799 97 S HN 0.191 nan 8.310 nan 0.000 0.527 98 L N -0.561 120.692 121.223 0.051 0.000 3.066 98 L HA 0.137 4.477 4.340 0.000 0.000 0.272 98 L C 1.536 178.426 176.870 0.035 0.000 1.101 98 L CA 0.059 54.928 54.840 0.048 0.000 1.022 98 L CB -0.318 41.788 42.059 0.078 0.000 1.600 98 L HN 0.312 nan 8.230 nan 0.000 0.559 99 S N 1.413 117.132 115.700 0.032 0.000 2.592 99 S HA 0.095 4.565 4.470 0.000 0.000 0.247 99 S C 0.276 174.883 174.600 0.012 0.000 1.322 99 S CA 0.079 58.288 58.200 0.016 0.000 0.973 99 S CB 0.189 63.395 63.200 0.010 0.000 0.971 99 S HN 0.266 nan 8.310 nan 0.000 0.545 100 K N 0.392 120.796 120.400 0.006 0.000 3.218 100 K HA 0.609 4.929 4.320 0.000 0.000 0.187 100 K C -0.308 176.294 176.600 0.003 0.000 1.186 100 K CA -0.036 56.254 56.287 0.005 0.000 0.827 100 K CB 0.951 33.453 32.500 0.004 0.000 1.083 100 K HN 0.885 nan 8.250 nan 0.000 0.583 101 R N 0.000 120.502 120.500 0.003 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