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 2uua_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYESLSKR DATA SEQUENCE GGKA 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 0.000 177.301 177.300 0.001 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.700 31.700 0.000 0.000 0.726 3 K N 1.575 121.973 120.400 -0.002 0.000 2.504 3 K HA 0.038 4.358 4.320 -0.000 0.000 0.278 3 K C 0.459 177.080 176.600 0.034 0.000 1.025 3 K CA 0.068 56.356 56.287 0.001 0.000 1.093 3 K CB 0.662 33.157 32.500 -0.009 0.000 0.873 3 K HN 0.298 nan 8.250 nan 0.000 0.483 4 K N 2.058 122.499 120.400 0.069 0.000 2.448 4 K HA 0.024 4.344 4.320 -0.000 0.000 0.278 4 K C -0.862 175.803 176.600 0.109 0.000 1.009 4 K CA 0.004 56.347 56.287 0.093 0.000 0.995 4 K CB 0.642 33.229 32.500 0.144 0.000 0.917 4 K HN 0.279 nan 8.250 nan 0.000 0.481 5 V N 6.632 126.557 119.914 0.019 0.000 2.378 5 V HA 0.381 4.501 4.120 -0.000 0.000 0.288 5 V C -0.465 175.562 176.094 -0.113 0.000 1.016 5 V CA -0.771 61.513 62.300 -0.026 0.000 0.840 5 V CB 0.935 32.746 31.823 -0.020 0.000 0.994 5 V HN 0.624 nan 8.190 nan 0.000 0.431 6 L N 3.668 124.752 121.223 -0.231 0.000 2.342 6 L HA 0.693 5.033 4.340 -0.000 0.000 0.271 6 L C 0.009 176.727 176.870 -0.253 0.000 1.008 6 L CA -0.436 54.225 54.840 -0.299 0.000 0.818 6 L CB 2.537 44.255 42.059 -0.570 0.000 1.296 6 L HN 0.484 nan 8.230 nan 0.000 0.427 7 T N 0.964 115.409 114.554 -0.182 0.000 2.797 7 T HA 0.737 5.087 4.350 -0.000 0.000 0.279 7 T C 0.052 174.676 174.700 -0.127 0.000 0.991 7 T CA -0.496 61.523 62.100 -0.137 0.000 0.979 7 T CB 1.875 70.694 68.868 -0.083 0.000 0.943 7 T HN 0.854 nan 8.240 nan 0.000 0.444 8 G N 0.560 109.287 108.800 -0.122 0.000 2.663 8 G HA2 0.631 4.591 3.960 -0.000 0.000 0.299 8 G HA3 0.631 4.591 3.960 -0.000 0.000 0.299 8 G C -1.780 173.071 174.900 -0.082 0.000 1.372 8 G CA -0.493 44.550 45.100 -0.095 0.000 0.781 8 G HN 0.704 nan 8.290 nan 0.000 0.491 9 V N -0.071 119.798 119.914 -0.074 0.000 2.581 9 V HA 0.639 4.759 4.120 -0.000 0.000 0.303 9 V C -0.201 175.842 176.094 -0.085 0.000 1.041 9 V CA -0.679 61.583 62.300 -0.064 0.000 0.907 9 V CB 1.743 33.539 31.823 -0.046 0.000 0.994 9 V HN 0.652 nan 8.190 nan 0.000 0.442 10 V N 7.343 127.220 119.914 -0.062 0.000 2.470 10 V HA 0.127 4.247 4.120 -0.000 0.000 0.276 10 V C 1.040 177.089 176.094 -0.074 0.000 1.040 10 V CA 0.738 63.001 62.300 -0.062 0.000 1.008 10 V CB 1.057 32.869 31.823 -0.017 0.000 0.990 10 V HN 0.930 nan 8.190 nan 0.000 0.477 11 V N 1.576 121.411 119.914 -0.132 0.000 3.643 11 V HA 0.454 4.574 4.120 -0.000 0.000 0.280 11 V C 0.552 176.614 176.094 -0.054 0.000 1.351 11 V CA 0.635 62.843 62.300 -0.154 0.000 1.073 11 V CB 0.680 32.191 31.823 -0.520 0.000 0.863 11 V HN 0.732 nan 8.190 nan 0.000 0.436 12 S N 1.465 117.141 115.700 -0.040 0.000 2.562 12 S HA 0.536 5.006 4.470 -0.000 0.000 0.274 12 S C -1.164 173.444 174.600 0.013 0.000 1.160 12 S CA 0.215 58.418 58.200 0.005 0.000 0.933 12 S CB 1.809 65.018 63.200 0.015 0.000 1.100 12 S HN 0.691 nan 8.310 nan 0.000 0.468 13 D N 2.603 123.017 120.400 0.024 0.000 2.673 13 D HA 0.259 4.899 4.640 -0.000 0.000 0.278 13 D C 0.416 176.734 176.300 0.029 0.000 1.393 13 D CA -0.411 53.606 54.000 0.029 0.000 0.805 13 D CB 0.340 41.160 40.800 0.033 0.000 1.110 13 D HN 0.229 nan 8.370 nan 0.000 0.476 14 K N 0.245 120.663 120.400 0.030 0.000 2.522 14 K HA 0.244 4.564 4.320 -0.000 0.000 0.194 14 K C 0.068 176.686 176.600 0.030 0.000 1.026 14 K CA 0.167 56.471 56.287 0.029 0.000 1.119 14 K CB 0.002 32.520 32.500 0.031 0.000 0.856 14 K HN 0.398 nan 8.250 nan 0.000 0.513 15 M N 0.762 120.382 119.600 0.033 0.000 2.393 15 M HA 0.204 4.684 4.480 -0.000 0.000 0.316 15 M C -0.443 175.879 176.300 0.038 0.000 1.087 15 M CA -0.521 54.801 55.300 0.037 0.000 0.937 15 M CB 2.441 35.067 32.600 0.044 0.000 1.668 15 M HN -0.107 nan 8.290 nan 0.000 0.438 16 Q N 3.129 122.951 119.800 0.038 0.000 2.244 16 Q HA 0.082 4.422 4.340 -0.000 0.000 0.278 16 Q C -0.369 175.659 176.000 0.046 0.000 1.093 16 Q CA 0.344 56.168 55.803 0.036 0.000 0.916 16 Q CB 0.005 28.764 28.738 0.036 0.000 1.159 16 Q HN 0.533 nan 8.270 nan 0.000 0.384 17 K N 0.042 120.457 120.400 0.026 0.000 3.160 17 K HA -0.161 4.159 4.320 -0.000 0.000 0.280 17 K C -0.866 175.746 176.600 0.020 0.000 1.154 17 K CA 0.826 57.109 56.287 -0.006 0.000 0.822 17 K CB -1.913 30.594 32.500 0.012 0.000 1.239 17 K HN 0.656 nan 8.250 nan 0.000 0.489 18 T N 0.064 114.647 114.554 0.047 0.000 3.032 18 T HA 0.500 4.850 4.350 -0.000 0.000 0.312 18 T C -0.495 174.234 174.700 0.048 0.000 1.078 18 T CA -0.625 61.517 62.100 0.069 0.000 1.028 18 T CB 2.287 71.210 68.868 0.092 0.000 1.091 18 T HN 0.209 nan 8.240 nan 0.000 0.457 19 V N 0.066 120.004 119.914 0.039 0.000 2.680 19 V HA 0.818 4.938 4.120 -0.000 0.000 0.309 19 V C -0.133 175.964 176.094 0.005 0.000 1.052 19 V CA -0.826 61.486 62.300 0.019 0.000 0.908 19 V CB 1.781 33.611 31.823 0.012 0.000 1.001 19 V HN 0.821 nan 8.190 nan 0.000 0.431 20 T N 3.770 118.315 114.554 -0.015 0.000 2.749 20 T HA 0.520 4.870 4.350 -0.000 0.000 0.295 20 T C -0.113 174.542 174.700 -0.075 0.000 0.936 20 T CA -0.131 61.947 62.100 -0.038 0.000 1.060 20 T CB 1.063 69.889 68.868 -0.070 0.000 0.904 20 T HN 0.682 nan 8.240 nan 0.000 0.500 21 V N 5.410 125.294 119.914 -0.050 0.000 2.328 21 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 21 V C -0.003 176.057 176.094 -0.057 0.000 1.021 21 V CA -0.924 61.332 62.300 -0.074 0.000 0.838 21 V CB 1.167 32.936 31.823 -0.091 0.000 0.999 21 V HN 0.633 nan 8.190 nan 0.000 0.447 22 L N 7.283 128.432 121.223 -0.124 0.000 2.380 22 L HA 0.553 4.893 4.340 -0.000 0.000 0.273 22 L C -0.244 176.605 176.870 -0.034 0.000 1.138 22 L CA 0.520 55.296 54.840 -0.108 0.000 0.832 22 L CB 1.359 43.300 42.059 -0.197 0.000 1.124 22 L HN 0.451 nan 8.230 nan 0.000 0.454 23 V N 4.972 124.905 119.914 0.032 0.000 2.623 23 V HA 0.497 4.617 4.120 -0.000 0.000 0.304 23 V C -0.276 175.853 176.094 0.057 0.000 1.054 23 V CA -0.862 61.457 62.300 0.032 0.000 0.882 23 V CB 1.612 33.458 31.823 0.039 0.000 1.002 23 V HN 0.786 nan 8.190 nan 0.000 0.424 24 E N 3.770 123.992 120.200 0.036 0.000 2.243 24 E HA 0.833 5.183 4.350 -0.000 0.000 0.260 24 E C -0.766 175.876 176.600 0.070 0.000 0.985 24 E CA -1.061 55.375 56.400 0.061 0.000 0.858 24 E CB 2.517 32.246 29.700 0.049 0.000 1.210 24 E HN 0.757 nan 8.360 nan 0.000 0.411 25 R N 0.231 120.799 120.500 0.113 0.000 2.535 25 R HA 0.298 4.638 4.340 -0.000 0.000 0.274 25 R C -1.182 175.254 176.300 0.226 0.000 1.090 25 R CA -0.872 55.315 56.100 0.145 0.000 0.930 25 R CB 1.006 31.392 30.300 0.142 0.000 1.223 25 R HN 0.392 nan 8.270 nan 0.000 0.441 26 Q N 2.611 122.526 119.800 0.192 0.000 2.248 26 Q HA 0.787 5.127 4.340 -0.000 0.000 0.263 26 Q C -0.720 175.463 176.000 0.304 0.000 1.007 26 Q CA -1.003 54.889 55.803 0.148 0.000 0.877 26 Q CB 1.911 30.677 28.738 0.048 0.000 1.315 26 Q HN 0.653 nan 8.270 nan 0.000 0.454 27 F N -4.041 115.926 119.950 0.029 0.000 2.793 27 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 27 F C -3.291 172.533 175.800 0.040 0.000 1.147 27 F CA -2.589 55.426 58.000 0.025 0.000 0.930 27 F CB 0.236 39.243 39.000 0.012 0.000 1.277 27 F HN 0.255 nan 8.300 nan 0.000 0.443 28 P HA 0.065 nan 4.420 nan 0.000 0.268 28 P C -0.823 176.583 177.300 0.177 0.000 1.204 28 P CA 0.283 63.461 63.100 0.130 0.000 0.768 28 P CB 0.251 32.038 31.700 0.145 0.000 0.842 29 H N 6.700 125.770 119.070 -0.001 0.000 2.722 29 H HA 0.059 4.615 4.556 -0.000 0.000 0.328 29 H C -1.168 174.189 175.328 0.049 0.000 1.067 29 H CA -1.621 54.441 56.048 0.023 0.000 1.447 29 H CB 0.771 30.529 29.762 -0.006 0.000 1.469 29 H HN 0.335 nan 8.280 nan 0.000 0.544 30 P HA -0.217 nan 4.420 nan 0.000 0.218 30 P C 1.161 178.453 177.300 -0.013 0.000 1.150 30 P CA 1.081 64.124 63.100 -0.096 0.000 0.841 30 P CB 0.545 32.127 31.700 -0.197 0.000 0.784 31 L N -3.464 117.813 121.223 0.089 0.000 2.766 31 L HA 0.268 4.608 4.340 -0.000 0.000 0.241 31 L C 2.079 178.951 176.870 0.003 0.000 1.080 31 L CA 0.575 55.384 54.840 -0.051 0.000 0.909 31 L CB -0.352 41.516 42.059 -0.319 0.000 1.277 31 L HN -0.218 nan 8.230 nan 0.000 0.510 32 Y N -1.025 119.422 120.300 0.246 0.000 2.457 32 Y HA 0.380 4.930 4.550 -0.000 0.000 0.263 32 Y C 1.932 177.836 175.900 0.006 0.000 1.164 32 Y CA 0.060 58.134 58.100 -0.043 0.000 1.274 32 Y CB 0.540 38.778 38.460 -0.370 0.000 1.097 32 Y HN 0.280 nan 8.280 nan 0.000 0.523 33 G N 0.981 109.909 108.800 0.214 0.000 4.148 33 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.221 33 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.221 33 G C 0.488 175.450 174.900 0.104 0.000 1.373 33 G CA 0.257 45.439 45.100 0.137 0.000 0.940 33 G HN 0.267 nan 8.290 nan 0.000 0.610 34 K N 1.456 121.901 120.400 0.075 0.000 2.464 34 K HA 0.057 4.377 4.320 -0.000 0.000 0.265 34 K C 0.559 177.161 176.600 0.003 0.000 1.055 34 K CA 0.652 56.954 56.287 0.026 0.000 1.161 34 K CB -0.048 32.452 32.500 -0.000 0.000 0.804 34 K HN 0.388 nan 8.250 nan 0.000 0.486 35 V N 7.803 127.703 119.914 -0.022 0.000 2.425 35 V HA -0.009 4.111 4.120 -0.000 0.000 0.276 35 V C 0.776 176.790 176.094 -0.134 0.000 1.017 35 V CA 0.124 62.382 62.300 -0.071 0.000 1.062 35 V CB -0.513 31.288 31.823 -0.036 0.000 0.997 35 V HN 0.555 nan 8.190 nan 0.000 0.476 36 I N 2.673 123.069 120.570 -0.289 0.000 2.793 36 I HA 0.666 4.836 4.170 -0.000 0.000 0.313 36 I C -0.181 175.722 176.117 -0.357 0.000 0.998 36 I CA -0.868 60.252 61.300 -0.299 0.000 1.140 36 I CB 1.660 39.456 38.000 -0.339 0.000 1.327 36 I HN 0.506 nan 8.210 nan 0.000 0.491 37 K N 3.849 124.141 120.400 -0.180 0.000 2.616 37 K HA 0.445 4.765 4.320 -0.000 0.000 0.241 37 K C -1.219 175.393 176.600 0.020 0.000 0.961 37 K CA -0.599 55.648 56.287 -0.067 0.000 0.942 37 K CB 1.263 33.751 32.500 -0.020 0.000 1.153 37 K HN 0.677 nan 8.250 nan 0.000 0.452 38 R N 0.643 121.210 120.500 0.112 0.000 2.607 38 R HA 0.501 4.841 4.340 -0.000 0.000 0.261 38 R C -0.354 176.030 176.300 0.141 0.000 1.051 38 R CA -0.408 55.785 56.100 0.155 0.000 1.110 38 R CB 1.528 31.979 30.300 0.251 0.000 1.158 38 R HN 0.845 nan 8.270 nan 0.000 0.543 39 S N -0.845 114.923 115.700 0.113 0.000 2.685 39 S HA 0.732 5.202 4.470 -0.000 0.000 0.282 39 S C -1.267 173.372 174.600 0.065 0.000 1.159 39 S CA -0.882 57.372 58.200 0.091 0.000 0.833 39 S CB 2.457 65.702 63.200 0.075 0.000 1.151 39 S HN 0.434 nan 8.310 nan 0.000 0.485 40 K N 0.196 120.624 120.400 0.047 0.000 2.557 40 K HA 0.354 4.674 4.320 -0.000 0.000 0.261 40 K C -1.892 174.654 176.600 -0.091 0.000 0.932 40 K CA -0.554 55.702 56.287 -0.052 0.000 0.829 40 K CB 1.835 34.251 32.500 -0.140 0.000 1.358 40 K HN 0.753 nan 8.250 nan 0.000 0.430 41 K N 2.727 123.017 120.400 -0.184 0.000 2.183 41 K HA 0.297 4.617 4.320 -0.000 0.000 0.274 41 K C -1.240 175.190 176.600 -0.283 0.000 1.009 41 K CA -0.552 55.644 56.287 -0.152 0.000 0.888 41 K CB 0.846 33.273 32.500 -0.123 0.000 1.078 41 K HN 0.339 nan 8.250 nan 0.000 0.459 42 Y N 1.876 122.117 120.300 -0.099 0.000 2.364 42 Y HA 0.291 4.841 4.550 -0.000 0.000 0.340 42 Y C -0.040 175.841 175.900 -0.031 0.000 0.975 42 Y CA -0.917 57.142 58.100 -0.069 0.000 1.089 42 Y CB 1.291 39.628 38.460 -0.204 0.000 1.192 42 Y HN 0.252 nan 8.280 nan 0.000 0.454 43 L N 4.192 125.508 121.223 0.154 0.000 2.268 43 L HA 0.616 4.956 4.340 -0.000 0.000 0.289 43 L C 0.172 177.145 176.870 0.171 0.000 1.064 43 L CA -0.563 54.347 54.840 0.117 0.000 0.824 43 L CB 0.272 42.385 42.059 0.090 0.000 1.202 43 L HN 0.709 nan 8.230 nan 0.000 0.433 44 A N 2.346 125.245 122.820 0.131 0.000 2.306 44 A HA 0.444 4.764 4.320 -0.000 0.000 0.330 44 A C -0.763 176.913 177.584 0.153 0.000 1.146 44 A CA -0.537 51.590 52.037 0.150 0.000 0.827 44 A CB 0.662 19.696 19.000 0.056 0.000 1.178 44 A HN 0.709 nan 8.150 nan 0.000 0.490 45 H N 0.585 119.692 119.070 0.061 0.000 2.646 45 H HA 0.428 4.984 4.556 -0.000 0.000 0.325 45 H C -1.181 174.182 175.328 0.059 0.000 1.075 45 H CA 0.250 56.330 56.048 0.053 0.000 1.421 45 H CB 0.835 30.626 29.762 0.048 0.000 1.461 45 H HN 0.504 nan 8.280 nan 0.000 0.525 46 D N 7.097 127.305 120.400 -0.320 0.000 2.468 46 D HA 0.153 4.793 4.640 -0.000 0.000 0.272 46 D C -1.959 174.142 176.300 -0.330 0.000 1.221 46 D CA -2.054 51.836 54.000 -0.184 0.000 0.860 46 D CB 1.061 41.891 40.800 0.050 0.000 1.190 46 D HN 0.391 nan 8.370 nan 0.000 0.509 47 P HA -0.151 nan 4.420 nan 0.000 0.216 47 P C 0.524 177.760 177.300 -0.106 0.000 1.150 47 P CA 1.111 64.024 63.100 -0.312 0.000 0.837 47 P CB 0.514 32.114 31.700 -0.167 0.000 0.786 48 E N -0.681 119.474 120.200 -0.076 0.000 2.479 48 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 48 E C 0.368 176.938 176.600 -0.049 0.000 1.049 48 E CA -0.180 56.189 56.400 -0.051 0.000 0.870 48 E CB -0.114 29.552 29.700 -0.056 0.000 0.944 48 E HN 0.144 nan 8.360 nan 0.000 0.492 49 E N -0.295 119.884 120.200 -0.035 0.000 3.680 49 E HA -0.363 3.987 4.350 -0.000 0.000 0.309 49 E C 1.168 177.752 176.600 -0.028 0.000 0.793 49 E CA 1.178 57.571 56.400 -0.012 0.000 1.083 49 E CB -1.165 28.526 29.700 -0.015 0.000 1.548 49 E HN 0.361 nan 8.360 nan 0.000 0.456 50 K N 0.287 120.630 120.400 -0.095 0.000 2.077 50 K HA -0.187 4.133 4.320 -0.000 0.000 0.213 50 K C 0.559 176.964 176.600 -0.326 0.000 1.051 50 K CA 1.804 57.928 56.287 -0.270 0.000 0.929 50 K CB -0.106 32.102 32.500 -0.485 0.000 0.715 50 K HN 0.111 nan 8.250 nan 0.000 0.451 51 Y N 0.903 121.186 120.300 -0.029 0.000 2.304 51 Y HA 0.218 4.768 4.550 -0.000 0.000 0.327 51 Y C 0.539 176.427 175.900 -0.020 0.000 1.209 51 Y CA -0.638 57.448 58.100 -0.023 0.000 1.299 51 Y CB 0.905 39.350 38.460 -0.025 0.000 1.249 51 Y HN -0.112 nan 8.280 nan 0.000 0.519 52 K N 0.938 121.412 120.400 0.123 0.000 2.303 52 K HA 0.508 4.828 4.320 -0.000 0.000 0.233 52 K C -1.463 175.172 176.600 0.058 0.000 1.046 52 K CA -1.128 55.198 56.287 0.065 0.000 0.895 52 K CB 0.704 33.222 32.500 0.030 0.000 1.220 52 K HN 0.467 nan 8.250 nan 0.000 0.470 53 L N 1.244 122.488 121.223 0.036 0.000 2.418 53 L HA 0.300 4.640 4.340 -0.000 0.000 0.274 53 L C 0.896 177.780 176.870 0.023 0.000 1.135 53 L CA 1.715 56.571 54.840 0.026 0.000 0.870 53 L CB -0.088 41.986 42.059 0.025 0.000 1.154 53 L HN 0.823 nan 8.230 nan 0.000 0.462 54 G N 2.706 111.516 108.800 0.017 0.000 2.179 54 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 54 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 54 G C 0.026 174.937 174.900 0.018 0.000 0.990 54 G CA 0.011 45.120 45.100 0.015 0.000 0.646 54 G HN 0.616 nan 8.290 nan 0.000 0.517 55 D N 0.331 120.749 120.400 0.030 0.000 2.350 55 D HA 0.476 5.116 4.640 -0.000 0.000 0.249 55 D C 0.374 176.684 176.300 0.017 0.000 1.119 55 D CA 0.006 54.033 54.000 0.045 0.000 0.886 55 D CB 1.984 42.849 40.800 0.108 0.000 1.195 55 D HN 0.143 nan 8.370 nan 0.000 0.437 56 V N 3.270 123.193 119.914 0.014 0.000 2.383 56 V HA 0.424 4.544 4.120 -0.000 0.000 0.275 56 V C 0.286 176.370 176.094 -0.017 0.000 1.036 56 V CA -0.508 61.784 62.300 -0.013 0.000 0.889 56 V CB 0.955 32.772 31.823 -0.010 0.000 0.985 56 V HN 0.441 nan 8.190 nan 0.000 0.459 57 V N 2.076 121.949 119.914 -0.068 0.000 3.126 57 V HA 0.722 4.841 4.120 -0.000 0.000 0.314 57 V C -0.545 175.471 176.094 -0.130 0.000 1.138 57 V CA -0.952 61.282 62.300 -0.110 0.000 1.034 57 V CB 2.345 34.018 31.823 -0.250 0.000 1.075 57 V HN 0.744 nan 8.190 nan 0.000 0.442 58 E N 1.519 121.641 120.200 -0.130 0.000 2.204 58 E HA 0.562 4.912 4.350 -0.000 0.000 0.276 58 E C -1.358 175.146 176.600 -0.161 0.000 0.974 58 E CA -0.752 55.574 56.400 -0.123 0.000 0.815 58 E CB 2.276 31.934 29.700 -0.070 0.000 1.119 58 E HN 0.462 nan 8.360 nan 0.000 0.393 59 I N 2.882 123.341 120.570 -0.185 0.000 2.530 59 I HA 0.452 4.622 4.170 -0.000 0.000 0.297 59 I C -0.119 175.976 176.117 -0.038 0.000 1.011 59 I CA -0.861 60.331 61.300 -0.182 0.000 1.107 59 I CB 1.598 39.336 38.000 -0.437 0.000 1.285 59 I HN 0.546 nan 8.210 nan 0.000 0.436 60 I N 4.162 124.849 120.570 0.194 0.000 2.582 60 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 60 I C 0.276 176.594 176.117 0.334 0.000 1.066 60 I CA -0.573 60.876 61.300 0.248 0.000 1.053 60 I CB 1.723 39.778 38.000 0.091 0.000 1.241 60 I HN 0.594 nan 8.210 nan 0.000 0.421 61 E N 4.264 124.571 120.200 0.178 0.000 2.608 61 E HA 0.046 4.396 4.350 -0.000 0.000 0.259 61 E C -0.979 175.452 176.600 -0.281 0.000 0.951 61 E CA 0.692 56.868 56.400 -0.374 0.000 0.945 61 E CB 0.561 30.163 29.700 -0.163 0.000 0.916 61 E HN 0.571 nan 8.360 nan 0.000 0.477 62 S N 2.841 118.296 115.700 -0.407 0.000 2.651 62 S HA 0.328 4.798 4.470 -0.000 0.000 0.279 62 S C -0.728 173.757 174.600 -0.192 0.000 1.148 62 S CA -0.923 57.156 58.200 -0.202 0.000 0.837 62 S CB 1.638 64.771 63.200 -0.112 0.000 1.138 62 S HN 0.535 nan 8.310 nan 0.000 0.478 63 R N 1.483 121.910 120.500 -0.121 0.000 2.489 63 R HA 0.170 4.510 4.340 -0.000 0.000 0.287 63 R C -2.702 173.531 176.300 -0.112 0.000 1.053 63 R CA -1.107 54.931 56.100 -0.103 0.000 1.036 63 R CB -0.299 29.957 30.300 -0.074 0.000 0.966 63 R HN 0.248 nan 8.270 nan 0.000 0.432 64 P HA -0.103 nan 4.420 nan 0.000 0.261 64 P C -0.077 177.164 177.300 -0.099 0.000 1.165 64 P CA 0.417 63.462 63.100 -0.091 0.000 0.759 64 P CB 0.314 31.973 31.700 -0.068 0.000 0.772 65 I N 1.167 121.670 120.570 -0.111 0.000 4.035 65 I HA 0.073 4.243 4.170 -0.000 0.000 0.321 65 I C 0.732 176.790 176.117 -0.099 0.000 1.289 65 I CA 0.915 62.118 61.300 -0.162 0.000 1.236 65 I CB 0.010 37.834 38.000 -0.294 0.000 1.076 65 I HN 0.425 nan 8.210 nan 0.000 0.418 66 S N -0.541 115.126 115.700 -0.056 0.000 2.633 66 S HA 0.226 4.696 4.470 -0.000 0.000 0.271 66 S C -0.736 173.857 174.600 -0.013 0.000 1.112 66 S CA -1.193 56.991 58.200 -0.027 0.000 0.828 66 S CB 0.961 64.155 63.200 -0.010 0.000 1.086 66 S HN 0.091 nan 8.310 nan 0.000 0.461 67 K N 0.636 121.033 120.400 -0.006 0.000 2.419 67 K HA 0.259 4.579 4.320 -0.000 0.000 0.282 67 K C 0.569 177.175 176.600 0.011 0.000 1.056 67 K CA 0.407 56.694 56.287 -0.000 0.000 1.035 67 K CB 0.099 32.600 32.500 0.001 0.000 0.921 67 K HN 0.881 nan 8.250 nan 0.000 0.472 68 R N 2.257 122.768 120.500 0.018 0.000 2.759 68 R HA -0.102 4.238 4.340 -0.000 0.000 0.405 68 R C -1.013 175.324 176.300 0.062 0.000 0.359 68 R CA 1.676 57.795 56.100 0.033 0.000 1.422 68 R CB -1.345 28.972 30.300 0.028 0.000 1.910 68 R HN 0.739 nan 8.270 nan 0.000 0.263 69 K N 0.662 121.092 120.400 0.050 0.000 2.347 69 K HA 0.405 4.725 4.320 -0.000 0.000 0.262 69 K C -0.294 176.327 176.600 0.036 0.000 1.052 69 K CA -0.457 55.874 56.287 0.073 0.000 0.946 69 K CB 0.749 33.279 32.500 0.051 0.000 1.220 69 K HN -0.018 nan 8.250 nan 0.000 0.450 70 R N 2.124 122.665 120.500 0.068 0.000 2.629 70 R HA 0.294 4.634 4.340 -0.000 0.000 0.408 70 R C -1.273 174.817 176.300 -0.350 0.000 1.057 70 R CA -0.119 55.908 56.100 -0.121 0.000 1.119 70 R CB 0.364 30.562 30.300 -0.169 0.000 1.403 70 R HN 0.320 nan 8.270 nan 0.000 0.576 71 F N -0.878 119.097 119.950 0.042 0.000 2.613 71 F HA 0.563 5.090 4.527 -0.000 0.000 0.310 71 F C 0.151 175.970 175.800 0.032 0.000 1.085 71 F CA -0.857 57.152 58.000 0.016 0.000 0.945 71 F CB 1.834 40.830 39.000 -0.006 0.000 1.298 71 F HN -0.330 nan 8.300 nan 0.000 0.455 72 R N 0.615 121.248 120.500 0.221 0.000 2.803 72 R HA 0.700 5.040 4.340 -0.000 0.000 0.276 72 R C -1.539 174.797 176.300 0.060 0.000 0.978 72 R CA -1.173 55.018 56.100 0.152 0.000 0.939 72 R CB 2.323 32.703 30.300 0.135 0.000 1.179 72 R HN 0.360 nan 8.270 nan 0.000 0.472 73 V N 4.632 124.521 119.914 -0.041 0.000 2.381 73 V HA -0.008 4.112 4.120 -0.000 0.000 0.257 73 V C 1.770 177.786 176.094 -0.130 0.000 1.057 73 V CA 0.259 62.413 62.300 -0.243 0.000 1.013 73 V CB 0.353 31.759 31.823 -0.696 0.000 1.069 73 V HN 0.789 nan 8.190 nan 0.000 0.484 74 L N 4.872 126.046 121.223 -0.082 0.000 1.989 74 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 74 L C 1.339 178.233 176.870 0.040 0.000 1.071 74 L CA 1.783 56.619 54.840 -0.007 0.000 0.749 74 L CB 0.080 42.131 42.059 -0.013 0.000 0.890 74 L HN 0.876 nan 8.230 nan 0.000 0.431 75 R N -2.158 118.350 120.500 0.014 0.000 2.774 75 R HA 0.277 4.617 4.340 -0.000 0.000 0.279 75 R C -1.707 174.679 176.300 0.142 0.000 1.022 75 R CA -0.959 55.227 56.100 0.144 0.000 0.855 75 R CB 0.738 31.093 30.300 0.092 0.000 1.279 75 R HN -0.111 nan 8.270 nan 0.000 0.485 76 L N 1.837 123.212 121.223 0.254 0.000 2.290 76 L HA 0.307 4.647 4.340 -0.000 0.000 0.284 76 L C 0.240 177.158 176.870 0.081 0.000 1.078 76 L CA 0.051 55.006 54.840 0.191 0.000 0.815 76 L CB 1.825 44.000 42.059 0.193 0.000 1.162 76 L HN 0.668 nan 8.230 nan 0.000 0.435 77 V N 3.584 123.524 119.914 0.044 0.000 2.575 77 V HA 0.176 4.296 4.120 -0.000 0.000 0.242 77 V C 0.436 176.542 176.094 0.021 0.000 1.045 77 V CA 1.272 63.584 62.300 0.020 0.000 1.065 77 V CB -0.618 31.204 31.823 -0.000 0.000 0.717 77 V HN 0.968 nan 8.190 nan 0.000 0.467 78 E N -0.716 119.499 120.200 0.025 0.000 2.427 78 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 78 E C -1.041 175.576 176.600 0.027 0.000 1.120 78 E CA -0.336 56.077 56.400 0.021 0.000 0.869 78 E CB 1.579 31.287 29.700 0.012 0.000 1.393 78 E HN 0.166 nan 8.360 nan 0.000 0.443 79 S N -0.865 114.849 115.700 0.022 0.000 2.656 79 S HA 0.733 5.203 4.470 -0.000 0.000 0.273 79 S C 0.548 175.158 174.600 0.017 0.000 1.168 79 S CA -0.397 57.818 58.200 0.025 0.000 0.817 79 S CB 1.212 64.430 63.200 0.031 0.000 1.146 79 S HN 1.973 nan 8.310 nan 0.000 0.475 80 G N 0.852 109.662 108.800 0.017 0.000 2.204 80 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 80 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 80 G C -0.198 174.709 174.900 0.012 0.000 1.062 80 G CA -0.147 44.961 45.100 0.013 0.000 0.798 80 G HN 0.759 nan 8.290 nan 0.000 0.496 81 R N 0.094 120.602 120.500 0.013 0.000 3.301 81 R HA 0.278 4.618 4.340 -0.000 0.000 0.286 81 R C 1.616 177.925 176.300 0.015 0.000 1.386 81 R CA -0.878 55.228 56.100 0.012 0.000 1.607 81 R CB 0.120 30.425 30.300 0.009 0.000 1.305 81 R HN 0.232 nan 8.270 nan 0.000 0.637 82 M N 1.070 120.680 119.600 0.016 0.000 2.435 82 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 82 M C 1.451 177.764 176.300 0.023 0.000 1.065 82 M CA 1.420 56.733 55.300 0.021 0.000 1.076 82 M CB -0.716 31.895 32.600 0.018 0.000 1.403 82 M HN 0.372 nan 8.290 nan 0.000 0.454 83 D N 0.652 121.063 120.400 0.019 0.000 2.104 83 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 83 D C 2.072 178.389 176.300 0.027 0.000 0.994 83 D CA 1.328 55.340 54.000 0.020 0.000 0.830 83 D CB -0.902 39.907 40.800 0.015 0.000 0.959 83 D HN 0.376 nan 8.370 nan 0.000 0.452 84 L N 0.473 121.712 121.223 0.026 0.000 2.056 84 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 84 L C 2.953 179.857 176.870 0.057 0.000 1.078 84 L CA 0.699 55.559 54.840 0.033 0.000 0.749 84 L CB -0.514 41.554 42.059 0.016 0.000 0.901 84 L HN -0.045 nan 8.230 nan 0.000 0.433 85 V N -0.337 119.607 119.914 0.051 0.000 2.287 85 V HA -0.251 3.869 4.120 -0.000 0.000 0.248 85 V C 2.598 178.758 176.094 0.110 0.000 1.053 85 V CA 1.637 63.987 62.300 0.084 0.000 1.027 85 V CB -0.516 31.342 31.823 0.058 0.000 0.646 85 V HN 0.410 nan 8.190 nan 0.000 0.447 86 E N 0.550 120.787 120.200 0.062 0.000 2.035 86 E HA -0.269 4.081 4.350 -0.000 0.000 0.204 86 E C 2.200 178.820 176.600 0.034 0.000 1.025 86 E CA 1.649 58.072 56.400 0.038 0.000 0.835 86 E CB -0.478 29.236 29.700 0.023 0.000 0.764 86 E HN 0.579 nan 8.360 nan 0.000 0.457 87 K N -0.156 120.270 120.400 0.043 0.000 2.015 87 K HA -0.262 4.058 4.320 -0.000 0.000 0.220 87 K C 2.269 178.888 176.600 0.031 0.000 1.055 87 K CA 2.062 58.370 56.287 0.036 0.000 0.951 87 K CB -0.706 31.824 32.500 0.050 0.000 0.725 87 K HN 0.149 nan 8.250 nan 0.000 0.449 88 Y N 1.892 122.168 120.300 -0.041 0.000 2.040 88 Y HA -0.289 4.261 4.550 -0.000 0.000 0.275 88 Y C 2.016 177.861 175.900 -0.092 0.000 1.171 88 Y CA 1.725 59.786 58.100 -0.065 0.000 1.123 88 Y CB -0.616 37.815 38.460 -0.049 0.000 0.963 88 Y HN 0.017 nan 8.280 nan 0.000 0.493 89 L N -0.289 120.831 121.223 -0.172 0.000 2.013 89 L HA -0.295 4.045 4.340 -0.000 0.000 0.212 89 L C 2.520 179.242 176.870 -0.247 0.000 1.073 89 L CA 1.957 56.651 54.840 -0.244 0.000 0.753 89 L CB -0.736 41.290 42.059 -0.055 0.000 0.890 89 L HN 0.317 nan 8.230 nan 0.000 0.432 90 I N -0.873 119.606 120.570 -0.151 0.000 2.142 90 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 90 I C 2.869 178.892 176.117 -0.157 0.000 1.078 90 I CA 1.201 62.433 61.300 -0.113 0.000 1.343 90 I CB -0.560 37.406 38.000 -0.057 0.000 1.046 90 I HN 0.281 nan 8.210 nan 0.000 0.405 91 R N 1.656 122.040 120.500 -0.194 0.000 2.117 91 R HA -0.242 4.098 4.340 -0.000 0.000 0.243 91 R C 2.422 178.434 176.300 -0.480 0.000 1.143 91 R CA 2.031 57.996 56.100 -0.225 0.000 0.968 91 R CB -0.367 29.812 30.300 -0.201 0.000 0.863 91 R HN 0.336 nan 8.270 nan 0.000 0.444 92 R N 0.295 120.419 120.500 -0.627 0.000 2.090 92 R HA -0.120 4.220 4.340 -0.000 0.000 0.228 92 R C 2.327 178.409 176.300 -0.364 0.000 1.110 92 R CA 1.600 57.252 56.100 -0.746 0.000 0.973 92 R CB -0.182 29.686 30.300 -0.721 0.000 0.869 92 R HN 0.323 nan 8.270 nan 0.000 0.440 93 Q N 0.270 119.937 119.800 -0.222 0.000 2.050 93 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 93 Q C 1.615 177.611 176.000 -0.008 0.000 0.980 93 Q CA 1.929 57.678 55.803 -0.090 0.000 0.840 93 Q CB -0.044 28.649 28.738 -0.075 0.000 0.898 93 Q HN 0.339 nan 8.270 nan 0.000 0.424 94 N N -0.474 118.234 118.700 0.013 0.000 2.060 94 N HA -0.218 4.522 4.740 -0.000 0.000 0.195 94 N C 1.412 177.044 175.510 0.204 0.000 1.028 94 N CA 1.507 54.618 53.050 0.102 0.000 0.861 94 N CB -0.570 37.999 38.487 0.136 0.000 1.029 94 N HN 0.302 nan 8.380 nan 0.000 0.428 95 Y N 1.507 121.780 120.300 -0.045 0.000 1.967 95 Y HA -0.211 4.339 4.550 -0.000 0.000 0.260 95 Y C 1.885 177.768 175.900 -0.028 0.000 1.181 95 Y CA 1.195 59.273 58.100 -0.036 0.000 1.097 95 Y CB -0.987 37.446 38.460 -0.046 0.000 0.934 95 Y HN 0.215 nan 8.280 nan 0.000 0.492 96 E N 0.095 120.394 120.200 0.165 0.000 2.495 96 E HA -0.064 4.286 4.350 -0.000 0.000 0.204 96 E C 1.101 177.727 176.600 0.044 0.000 1.163 96 E CA 0.961 57.406 56.400 0.074 0.000 0.922 96 E CB -0.589 29.142 29.700 0.051 0.000 0.918 96 E HN 0.438 nan 8.360 nan 0.000 0.537 97 S N -0.982 114.748 115.700 0.049 0.000 2.754 97 S HA 0.253 4.723 4.470 -0.000 0.000 0.247 97 S C 0.922 175.531 174.600 0.015 0.000 1.031 97 S CA -0.476 57.740 58.200 0.028 0.000 1.014 97 S CB 0.029 63.247 63.200 0.030 0.000 0.918 97 S HN 0.087 nan 8.310 nan 0.000 0.519 98 L N 0.994 122.220 121.223 0.004 0.000 3.211 98 L HA 0.382 4.722 4.340 -0.000 0.000 0.175 98 L C 1.529 178.386 176.870 -0.021 0.000 1.378 98 L CA 0.076 54.903 54.840 -0.021 0.000 0.987 98 L CB -1.132 40.891 42.059 -0.060 0.000 1.457 98 L HN 0.424 nan 8.230 nan 0.000 0.628 99 S N 0.665 116.348 115.700 -0.029 0.000 2.587 99 S HA -0.145 4.325 4.470 -0.000 0.000 0.257 99 S C 0.781 175.374 174.600 -0.011 0.000 1.397 99 S CA -0.004 58.183 58.200 -0.022 0.000 0.983 99 S CB -0.091 63.096 63.200 -0.023 0.000 0.885 99 S HN 0.275 nan 8.310 nan 0.000 0.556 100 K N 0.363 120.757 120.400 -0.010 0.000 2.589 100 K HA -0.079 4.241 4.320 -0.000 0.000 0.195 100 K C 1.161 177.760 176.600 -0.002 0.000 1.042 100 K CA 0.833 57.117 56.287 -0.006 0.000 0.940 100 K CB -0.262 32.235 32.500 -0.005 0.000 0.776 100 K HN 0.367 nan 8.250 nan 0.000 0.487 101 R N 0.298 120.797 120.500 -0.001 0.000 2.468 101 R HA 0.113 4.453 4.340 -0.000 0.000 0.280 101 R C 0.950 177.254 176.300 0.006 0.000 0.963 101 R CA 0.029 56.131 56.100 0.003 0.000 1.083 101 R CB 0.225 30.528 30.300 0.006 0.000 1.200 101 R HN 0.147 nan 8.270 nan 0.000 0.541 102 G N -0.275 108.528 108.800 0.005 0.000 2.597 102 G HA2 0.226 4.185 3.960 -0.000 0.000 0.283 102 G HA3 0.226 4.185 3.960 -0.000 0.000 0.283 102 G C 0.557 175.462 174.900 0.008 0.000 1.319 102 G CA 0.547 45.651 45.100 0.008 0.000 1.054 102 G HN 0.304 nan 8.290 nan 0.000 0.583 103 G N -1.536 107.268 108.800 0.008 0.000 3.432 103 G HA2 0.220 4.180 3.960 -0.000 0.000 0.124 103 G HA3 0.220 4.180 3.960 -0.000 0.000 0.124 103 G C 0.026 174.929 174.900 0.005 0.000 1.237 103 G CA -0.226 44.878 45.100 0.006 0.000 1.347 103 G HN 0.544 nan 8.290 nan 0.000 0.654 104 K N 1.345 121.748 120.400 0.005 0.000 2.138 104 K HA 0.733 5.053 4.320 -0.000 0.000 0.251 104 K C 0.498 177.100 176.600 0.004 0.000 1.015 104 K CA 0.111 56.400 56.287 0.003 0.000 0.917 104 K CB 1.427 33.928 32.500 0.001 0.000 1.021 104 K HN 0.476 nan 8.250 nan 0.000 0.485 105 A N 0.000 122.822 122.820 0.003 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.039 52.037 0.003 0.000 0.836 105 A CB 0.000 19.001 19.000 0.002 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486