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 1xnr_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSKR 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 0.000 177.296 177.300 -0.006 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 1.770 122.163 120.400 -0.012 0.000 2.530 3 K HA 0.045 4.365 4.320 -0.000 0.000 0.280 3 K C 0.583 177.187 176.600 0.007 0.000 1.004 3 K CA 0.002 56.278 56.287 -0.017 0.000 1.071 3 K CB 0.757 33.239 32.500 -0.030 0.000 0.876 3 K HN 0.330 nan 8.250 nan 0.000 0.487 4 K N 2.216 122.632 120.400 0.026 0.000 2.485 4 K HA 0.012 4.332 4.320 -0.000 0.000 0.277 4 K C -0.948 175.703 176.600 0.086 0.000 0.990 4 K CA 0.100 56.424 56.287 0.061 0.000 0.994 4 K CB 0.638 33.201 32.500 0.105 0.000 0.906 4 K HN 0.294 nan 8.250 nan 0.000 0.488 5 V N 6.215 126.151 119.914 0.036 0.000 2.531 5 V HA 0.436 4.556 4.120 -0.000 0.000 0.301 5 V C -0.396 175.664 176.094 -0.056 0.000 1.034 5 V CA -0.846 61.460 62.300 0.010 0.000 0.865 5 V CB 1.176 32.998 31.823 -0.000 0.000 0.995 5 V HN 0.667 nan 8.190 nan 0.000 0.424 6 L N 2.922 124.064 121.223 -0.134 0.000 2.319 6 L HA 0.726 5.066 4.340 -0.000 0.000 0.267 6 L C -0.038 176.725 176.870 -0.179 0.000 1.011 6 L CA -0.452 54.263 54.840 -0.207 0.000 0.818 6 L CB 2.590 44.394 42.059 -0.425 0.000 1.316 6 L HN 0.522 nan 8.230 nan 0.000 0.432 7 T N 0.646 115.116 114.554 -0.141 0.000 2.807 7 T HA 0.734 5.084 4.350 -0.000 0.000 0.279 7 T C -0.021 174.614 174.700 -0.108 0.000 0.993 7 T CA -0.397 61.637 62.100 -0.109 0.000 0.970 7 T CB 1.898 70.725 68.868 -0.067 0.000 0.950 7 T HN 0.869 nan 8.240 nan 0.000 0.441 8 G N 1.060 109.795 108.800 -0.108 0.000 2.731 8 G HA2 0.653 4.613 3.960 -0.000 0.000 0.309 8 G HA3 0.653 4.613 3.960 -0.000 0.000 0.309 8 G C -1.739 173.112 174.900 -0.082 0.000 1.273 8 G CA -0.551 44.494 45.100 -0.091 0.000 0.798 8 G HN 0.701 nan 8.290 nan 0.000 0.509 9 V N 0.168 120.031 119.914 -0.085 0.000 2.588 9 V HA 0.516 4.636 4.120 -0.000 0.000 0.304 9 V C 0.138 176.171 176.094 -0.102 0.000 1.042 9 V CA -0.841 61.411 62.300 -0.080 0.000 0.877 9 V CB 1.517 33.297 31.823 -0.070 0.000 0.996 9 V HN 0.601 nan 8.190 nan 0.000 0.425 10 V N 4.891 124.759 119.914 -0.078 0.000 2.585 10 V HA 0.133 4.253 4.120 -0.000 0.000 0.296 10 V C 0.978 177.011 176.094 -0.103 0.000 1.035 10 V CA 0.802 63.056 62.300 -0.076 0.000 1.084 10 V CB 1.373 33.181 31.823 -0.025 0.000 0.953 10 V HN 0.924 nan 8.190 nan 0.000 0.483 11 V N 1.411 121.231 119.914 -0.158 0.000 3.330 11 V HA 0.541 4.661 4.120 -0.000 0.000 0.309 11 V C 0.213 176.238 176.094 -0.116 0.000 1.481 11 V CA 0.434 62.607 62.300 -0.212 0.000 1.068 11 V CB 0.687 32.160 31.823 -0.583 0.000 0.935 11 V HN 0.749 nan 8.190 nan 0.000 0.453 12 S N 0.224 115.885 115.700 -0.065 0.000 2.605 12 S HA 0.480 4.950 4.470 -0.000 0.000 0.279 12 S C -0.932 173.672 174.600 0.006 0.000 1.166 12 S CA -0.020 58.174 58.200 -0.011 0.000 0.975 12 S CB 1.865 65.064 63.200 -0.002 0.000 1.111 12 S HN 0.398 nan 8.310 nan 0.000 0.465 13 D N 2.953 123.364 120.400 0.019 0.000 2.513 13 D HA 0.279 4.919 4.640 -0.000 0.000 0.222 13 D C 0.752 177.069 176.300 0.029 0.000 1.210 13 D CA 0.018 54.034 54.000 0.027 0.000 0.825 13 D CB 0.431 41.248 40.800 0.028 0.000 1.037 13 D HN 0.561 nan 8.370 nan 0.000 0.506 14 K N -0.340 120.078 120.400 0.029 0.000 2.616 14 K HA 0.101 4.421 4.320 -0.000 0.000 0.192 14 K C 0.700 177.318 176.600 0.031 0.000 1.031 14 K CA 0.581 56.885 56.287 0.029 0.000 1.004 14 K CB 0.188 32.706 32.500 0.030 0.000 0.810 14 K HN 0.202 nan 8.250 nan 0.000 0.497 15 M N 0.240 119.861 119.600 0.035 0.000 2.664 15 M HA 0.214 4.694 4.480 -0.000 0.000 0.314 15 M C -0.540 175.786 176.300 0.043 0.000 1.200 15 M CA -0.808 54.517 55.300 0.040 0.000 0.916 15 M CB 2.130 34.759 32.600 0.048 0.000 1.717 15 M HN -0.098 nan 8.290 nan 0.000 0.470 16 Q N 1.202 121.030 119.800 0.046 0.000 2.304 16 Q HA 0.201 4.541 4.340 -0.000 0.000 0.260 16 Q C -0.409 175.631 176.000 0.067 0.000 0.965 16 Q CA -0.135 55.696 55.803 0.047 0.000 0.898 16 Q CB 0.561 29.325 28.738 0.043 0.000 1.196 16 Q HN 0.484 nan 8.270 nan 0.000 0.402 17 K N 0.334 120.767 120.400 0.056 0.000 2.960 17 K HA -0.206 4.114 4.320 -0.000 0.000 0.259 17 K C -0.828 175.838 176.600 0.111 0.000 1.025 17 K CA 0.941 57.263 56.287 0.058 0.000 0.756 17 K CB -1.671 30.895 32.500 0.109 0.000 1.221 17 K HN 0.692 nan 8.250 nan 0.000 0.483 18 T N -0.510 114.103 114.554 0.098 0.000 3.041 18 T HA 0.498 4.848 4.350 -0.000 0.000 0.321 18 T C -0.445 174.302 174.700 0.079 0.000 1.184 18 T CA -0.639 61.533 62.100 0.119 0.000 1.050 18 T CB 2.387 71.328 68.868 0.122 0.000 1.159 18 T HN 0.156 nan 8.240 nan 0.000 0.469 19 V N -0.339 119.618 119.914 0.072 0.000 2.914 19 V HA 0.894 5.014 4.120 -0.000 0.000 0.314 19 V C -0.381 175.727 176.094 0.023 0.000 1.084 19 V CA -0.838 61.486 62.300 0.041 0.000 0.963 19 V CB 2.001 33.845 31.823 0.036 0.000 1.025 19 V HN 0.834 nan 8.190 nan 0.000 0.432 20 T N 2.819 117.369 114.554 -0.006 0.000 2.767 20 T HA 0.628 4.978 4.350 -0.000 0.000 0.288 20 T C -0.349 174.310 174.700 -0.068 0.000 0.963 20 T CA -0.249 61.833 62.100 -0.030 0.000 1.019 20 T CB 1.213 70.047 68.868 -0.056 0.000 0.923 20 T HN 0.728 nan 8.240 nan 0.000 0.468 21 V N 5.123 125.010 119.914 -0.046 0.000 2.378 21 V HA 0.370 4.490 4.120 -0.000 0.000 0.288 21 V C -0.013 176.056 176.094 -0.041 0.000 1.016 21 V CA -0.875 61.383 62.300 -0.069 0.000 0.840 21 V CB 1.539 33.309 31.823 -0.088 0.000 0.994 21 V HN 0.763 nan 8.190 nan 0.000 0.431 22 L N 6.270 127.428 121.223 -0.109 0.000 2.278 22 L HA 0.497 4.837 4.340 -0.000 0.000 0.287 22 L C -0.647 176.203 176.870 -0.034 0.000 1.072 22 L CA -0.161 54.624 54.840 -0.092 0.000 0.819 22 L CB 1.166 43.100 42.059 -0.209 0.000 1.176 22 L HN 0.452 nan 8.230 nan 0.000 0.435 23 V N 5.711 125.649 119.914 0.040 0.000 2.293 23 V HA 0.204 4.324 4.120 -0.000 0.000 0.275 23 V C 0.302 176.423 176.094 0.046 0.000 1.021 23 V CA -0.596 61.718 62.300 0.022 0.000 0.815 23 V CB 1.278 33.101 31.823 -0.001 0.000 1.025 23 V HN 0.736 nan 8.190 nan 0.000 0.448 24 E N 4.599 124.813 120.200 0.023 0.000 2.384 24 E HA 0.281 4.631 4.350 -0.000 0.000 0.266 24 E C 0.061 176.692 176.600 0.052 0.000 1.012 24 E CA -0.154 56.270 56.400 0.038 0.000 0.901 24 E CB 0.815 30.528 29.700 0.022 0.000 0.967 24 E HN 0.622 nan 8.360 nan 0.000 0.435 25 R N 2.790 123.340 120.500 0.083 0.000 2.807 25 R HA 0.290 4.630 4.340 -0.000 0.000 0.276 25 R C -1.459 174.919 176.300 0.129 0.000 0.979 25 R CA -0.621 55.554 56.100 0.125 0.000 0.928 25 R CB 1.534 31.944 30.300 0.183 0.000 1.191 25 R HN 0.622 nan 8.270 nan 0.000 0.471 26 Q N 3.315 123.208 119.800 0.155 0.000 2.359 26 Q HA 0.557 4.897 4.340 -0.000 0.000 0.274 26 Q C -1.907 174.214 176.000 0.202 0.000 1.074 26 Q CA -0.761 55.081 55.803 0.065 0.000 0.810 26 Q CB 1.718 30.469 28.738 0.021 0.000 1.342 26 Q HN 0.552 nan 8.270 nan 0.000 0.427 27 F N -0.211 119.755 119.950 0.027 0.000 2.793 27 F HA 0.571 5.098 4.527 -0.000 0.000 0.316 27 F C -3.101 172.722 175.800 0.037 0.000 1.147 27 F CA -1.939 56.075 58.000 0.023 0.000 0.930 27 F CB 0.629 39.635 39.000 0.010 0.000 1.277 27 F HN 0.333 nan 8.300 nan 0.000 0.443 28 P HA 0.030 nan 4.420 nan 0.000 0.271 28 P C -0.699 176.804 177.300 0.337 0.000 1.226 28 P CA 0.377 63.606 63.100 0.214 0.000 0.765 28 P CB 0.629 32.429 31.700 0.167 0.000 0.835 29 H N 7.203 126.359 119.070 0.144 0.000 2.929 29 H HA 0.040 4.596 4.556 -0.000 0.000 0.317 29 H C -1.052 174.341 175.328 0.109 0.000 1.031 29 H CA -1.174 54.973 56.048 0.165 0.000 1.466 29 H CB 0.782 30.596 29.762 0.087 0.000 1.482 29 H HN 0.314 nan 8.280 nan 0.000 0.561 30 P HA -0.227 nan 4.420 nan 0.000 0.217 30 P C 1.268 178.562 177.300 -0.010 0.000 1.151 30 P CA 1.147 64.176 63.100 -0.119 0.000 0.849 30 P CB 0.513 32.065 31.700 -0.246 0.000 0.787 31 L N -2.976 118.297 121.223 0.083 0.000 2.653 31 L HA 0.238 4.578 4.340 -0.000 0.000 0.230 31 L C 2.218 179.203 176.870 0.193 0.000 1.055 31 L CA 0.667 55.530 54.840 0.038 0.000 0.880 31 L CB -0.655 41.286 42.059 -0.196 0.000 1.195 31 L HN -0.198 nan 8.230 nan 0.000 0.492 32 Y N -0.539 119.947 120.300 0.309 0.000 2.466 32 Y HA 0.322 4.871 4.550 -0.000 0.000 0.272 32 Y C 1.942 177.863 175.900 0.036 0.000 1.169 32 Y CA -0.015 58.083 58.100 -0.003 0.000 1.285 32 Y CB 0.266 38.516 38.460 -0.349 0.000 1.078 32 Y HN 0.339 nan 8.280 nan 0.000 0.523 33 G N 1.382 110.339 108.800 0.262 0.000 2.530 33 G HA2 -0.454 3.506 3.960 -0.000 0.000 0.247 33 G HA3 -0.454 3.506 3.960 -0.000 0.000 0.247 33 G C 0.594 175.576 174.900 0.136 0.000 1.067 33 G CA 0.769 45.972 45.100 0.171 0.000 0.650 33 G HN 0.417 nan 8.290 nan 0.000 0.531 34 K N 0.873 121.341 120.400 0.112 0.000 2.561 34 K HA 0.293 4.613 4.320 -0.000 0.000 0.280 34 K C 0.387 177.015 176.600 0.046 0.000 0.975 34 K CA 0.078 56.398 56.287 0.055 0.000 1.024 34 K CB 0.398 32.908 32.500 0.017 0.000 0.883 34 K HN 0.168 nan 8.250 nan 0.000 0.496 35 V N 7.170 127.082 119.914 -0.003 0.000 2.408 35 V HA 0.160 4.280 4.120 -0.000 0.000 0.267 35 V C 0.335 176.342 176.094 -0.145 0.000 1.047 35 V CA -0.369 61.896 62.300 -0.058 0.000 0.937 35 V CB -0.083 31.718 31.823 -0.036 0.000 0.999 35 V HN 0.653 nan 8.190 nan 0.000 0.472 36 I N 2.451 122.822 120.570 -0.330 0.000 2.437 36 I HA 0.630 4.800 4.170 -0.000 0.000 0.298 36 I C -0.150 175.682 176.117 -0.475 0.000 0.984 36 I CA -0.733 60.347 61.300 -0.367 0.000 1.214 36 I CB 1.286 39.076 38.000 -0.351 0.000 1.365 36 I HN 0.454 nan 8.210 nan 0.000 0.469 37 K N 4.891 125.149 120.400 -0.236 0.000 2.098 37 K HA 0.571 4.891 4.320 -0.000 0.000 0.261 37 K C -0.778 175.766 176.600 -0.093 0.000 0.987 37 K CA -0.680 55.523 56.287 -0.141 0.000 0.916 37 K CB 1.247 33.712 32.500 -0.059 0.000 1.039 37 K HN 0.800 nan 8.250 nan 0.000 0.455 38 R N 0.576 121.078 120.500 0.004 0.000 2.663 38 R HA 0.276 4.616 4.340 -0.000 0.000 0.267 38 R C -1.671 174.691 176.300 0.104 0.000 1.038 38 R CA -0.418 55.733 56.100 0.084 0.000 0.886 38 R CB 1.665 32.088 30.300 0.204 0.000 1.249 38 R HN 0.833 nan 8.270 nan 0.000 0.463 39 S N 1.365 117.122 115.700 0.097 0.000 2.697 39 S HA 0.743 5.213 4.470 -0.000 0.000 0.289 39 S C -1.343 173.299 174.600 0.070 0.000 1.149 39 S CA -0.955 57.296 58.200 0.085 0.000 0.850 39 S CB 2.182 65.424 63.200 0.072 0.000 1.151 39 S HN 0.603 nan 8.310 nan 0.000 0.491 40 K N 0.276 120.709 120.400 0.054 0.000 2.570 40 K HA 0.348 4.668 4.320 -0.000 0.000 0.256 40 K C -1.825 174.723 176.600 -0.087 0.000 0.939 40 K CA -0.495 55.770 56.287 -0.036 0.000 0.833 40 K CB 1.568 34.033 32.500 -0.058 0.000 1.318 40 K HN 0.715 nan 8.250 nan 0.000 0.433 41 K N 2.669 122.961 120.400 -0.180 0.000 2.143 41 K HA 0.311 4.631 4.320 -0.000 0.000 0.272 41 K C -1.164 175.229 176.600 -0.345 0.000 1.001 41 K CA -0.539 55.654 56.287 -0.156 0.000 0.915 41 K CB 0.810 33.248 32.500 -0.105 0.000 1.047 41 K HN 0.352 nan 8.250 nan 0.000 0.458 42 Y N 1.217 121.445 120.300 -0.119 0.000 2.425 42 Y HA 0.245 4.795 4.550 -0.000 0.000 0.344 42 Y C -0.000 175.865 175.900 -0.058 0.000 0.969 42 Y CA -0.845 57.185 58.100 -0.116 0.000 1.052 42 Y CB 1.395 39.667 38.460 -0.312 0.000 1.215 42 Y HN 0.290 nan 8.280 nan 0.000 0.451 43 L N 3.925 125.232 121.223 0.140 0.000 2.536 43 L HA 0.423 4.763 4.340 -0.000 0.000 0.242 43 L C 0.578 177.546 176.870 0.163 0.000 1.280 43 L CA -0.521 54.388 54.840 0.114 0.000 1.221 43 L CB -0.564 41.550 42.059 0.090 0.000 1.449 43 L HN 0.741 nan 8.230 nan 0.000 0.405 44 A N 0.245 123.155 122.820 0.149 0.000 2.466 44 A HA 0.030 4.350 4.320 -0.000 0.000 0.238 44 A C -0.113 177.583 177.584 0.185 0.000 1.074 44 A CA -0.061 52.080 52.037 0.173 0.000 0.774 44 A CB 0.018 19.061 19.000 0.072 0.000 1.015 44 A HN 0.601 nan 8.150 nan 0.000 0.498 45 H N 0.445 119.564 119.070 0.082 0.000 2.690 45 H HA 0.403 4.959 4.556 -0.000 0.000 0.314 45 H C -1.058 174.319 175.328 0.081 0.000 1.069 45 H CA -0.222 55.868 56.048 0.071 0.000 1.436 45 H CB 0.791 30.591 29.762 0.063 0.000 1.462 45 H HN 0.529 nan 8.280 nan 0.000 0.511 46 D N 6.482 126.772 120.400 -0.182 0.000 2.434 46 D HA 0.222 4.862 4.640 -0.000 0.000 0.275 46 D C -2.009 174.106 176.300 -0.308 0.000 1.172 46 D CA -2.417 51.509 54.000 -0.124 0.000 0.916 46 D CB 1.158 42.003 40.800 0.074 0.000 1.041 46 D HN 0.370 nan 8.370 nan 0.000 0.501 47 P HA -0.099 nan 4.420 nan 0.000 0.218 47 P C -0.275 176.953 177.300 -0.121 0.000 1.146 47 P CA 1.120 64.017 63.100 -0.338 0.000 0.813 47 P CB 0.289 31.858 31.700 -0.218 0.000 0.778 48 E N -0.935 119.210 120.200 -0.093 0.000 3.575 48 E HA 0.077 4.427 4.350 -0.000 0.000 0.201 48 E C -0.390 176.171 176.600 -0.064 0.000 0.999 48 E CA -0.348 56.013 56.400 -0.065 0.000 1.315 48 E CB -0.122 29.536 29.700 -0.069 0.000 1.146 48 E HN 0.009 nan 8.360 nan 0.000 0.453 49 E N 1.249 121.426 120.200 -0.038 0.000 2.116 49 E HA -0.318 4.032 4.350 -0.000 0.000 0.209 49 E C 0.980 177.546 176.600 -0.056 0.000 1.364 49 E CA 0.894 57.284 56.400 -0.017 0.000 0.708 49 E CB -0.605 29.090 29.700 -0.009 0.000 1.090 49 E HN 0.473 nan 8.360 nan 0.000 0.340 50 K N -0.310 120.013 120.400 -0.128 0.000 1.980 50 K HA -0.115 4.205 4.320 -0.000 0.000 0.208 50 K C 0.366 176.775 176.600 -0.319 0.000 1.043 50 K CA 0.828 56.932 56.287 -0.305 0.000 0.938 50 K CB 0.000 32.157 32.500 -0.572 0.000 0.724 50 K HN 0.073 nan 8.250 nan 0.000 0.438 51 Y N 2.215 122.499 120.300 -0.027 0.000 2.620 51 Y HA 0.056 4.606 4.550 -0.000 0.000 0.330 51 Y C 0.250 176.139 175.900 -0.019 0.000 1.186 51 Y CA -0.240 57.847 58.100 -0.022 0.000 1.467 51 Y CB 0.423 38.870 38.460 -0.023 0.000 1.262 51 Y HN -0.011 nan 8.280 nan 0.000 0.550 52 K N 2.170 122.627 120.400 0.096 0.000 2.123 52 K HA 0.409 4.729 4.320 -0.000 0.000 0.248 52 K C -1.096 175.536 176.600 0.053 0.000 0.969 52 K CA -1.123 55.196 56.287 0.053 0.000 0.882 52 K CB 0.898 33.410 32.500 0.020 0.000 1.080 52 K HN 0.515 nan 8.250 nan 0.000 0.441 53 L N 1.647 122.889 121.223 0.032 0.000 2.601 53 L HA 0.191 4.531 4.340 -0.000 0.000 0.277 53 L C 0.971 177.851 176.870 0.016 0.000 1.219 53 L CA 2.236 57.088 54.840 0.019 0.000 0.915 53 L CB -0.484 41.584 42.059 0.015 0.000 1.160 53 L HN 0.873 nan 8.230 nan 0.000 0.494 54 G N 3.140 111.944 108.800 0.007 0.000 2.697 54 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.200 54 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.200 54 G C -0.075 174.831 174.900 0.009 0.000 1.106 54 G CA 0.003 45.107 45.100 0.007 0.000 0.748 54 G HN 0.923 nan 8.290 nan 0.000 0.503 55 D N 1.399 121.814 120.400 0.027 0.000 2.357 55 D HA 0.390 5.030 4.640 -0.000 0.000 0.242 55 D C 0.267 176.574 176.300 0.012 0.000 1.153 55 D CA -0.140 53.879 54.000 0.032 0.000 0.918 55 D CB 2.036 42.877 40.800 0.069 0.000 1.181 55 D HN 0.294 nan 8.370 nan 0.000 0.435 56 V N 0.944 120.861 119.914 0.004 0.000 2.465 56 V HA 0.287 4.407 4.120 -0.000 0.000 0.279 56 V C 0.582 176.655 176.094 -0.036 0.000 1.045 56 V CA -0.572 61.714 62.300 -0.024 0.000 0.938 56 V CB 1.089 32.900 31.823 -0.020 0.000 0.986 56 V HN 0.565 nan 8.190 nan 0.000 0.467 57 V N 1.951 121.809 119.914 -0.092 0.000 3.001 57 V HA 0.691 4.811 4.120 -0.000 0.000 0.314 57 V C -0.425 175.580 176.094 -0.148 0.000 1.099 57 V CA -0.982 61.225 62.300 -0.154 0.000 0.989 57 V CB 2.104 33.723 31.823 -0.340 0.000 1.040 57 V HN 0.778 nan 8.190 nan 0.000 0.434 58 E N 1.845 121.962 120.200 -0.139 0.000 2.277 58 E HA 0.550 4.900 4.350 -0.000 0.000 0.274 58 E C -1.283 175.232 176.600 -0.142 0.000 1.022 58 E CA -0.735 55.596 56.400 -0.114 0.000 0.853 58 E CB 2.144 31.803 29.700 -0.067 0.000 1.086 58 E HN 0.445 nan 8.360 nan 0.000 0.397 59 I N 2.306 122.794 120.570 -0.136 0.000 2.740 59 I HA 0.398 4.568 4.170 -0.000 0.000 0.303 59 I C -0.438 175.701 176.117 0.038 0.000 1.044 59 I CA -0.995 60.241 61.300 -0.108 0.000 1.064 59 I CB 1.794 39.607 38.000 -0.311 0.000 1.249 59 I HN 0.437 nan 8.210 nan 0.000 0.433 60 I N 3.838 124.536 120.570 0.213 0.000 2.533 60 I HA 0.224 4.394 4.170 -0.000 0.000 0.290 60 I C 0.070 176.302 176.117 0.192 0.000 1.056 60 I CA -0.635 60.791 61.300 0.210 0.000 1.057 60 I CB 1.828 39.870 38.000 0.071 0.000 1.240 60 I HN 0.652 nan 8.210 nan 0.000 0.423 61 E N 4.798 125.011 120.200 0.021 0.000 2.614 61 E HA 0.085 4.435 4.350 -0.000 0.000 0.245 61 E C -0.921 175.482 176.600 -0.329 0.000 1.039 61 E CA 0.491 56.602 56.400 -0.480 0.000 0.948 61 E CB 0.515 30.092 29.700 -0.205 0.000 0.937 61 E HN 0.535 nan 8.360 nan 0.000 0.498 62 S N 3.703 119.148 115.700 -0.424 0.000 2.709 62 S HA 0.391 4.861 4.470 -0.000 0.000 0.302 62 S C -0.522 173.966 174.600 -0.188 0.000 1.127 62 S CA -0.948 57.129 58.200 -0.206 0.000 0.905 62 S CB 1.479 64.616 63.200 -0.105 0.000 1.151 62 S HN 0.596 nan 8.310 nan 0.000 0.510 63 R N 1.139 121.572 120.500 -0.112 0.000 2.623 63 R HA 0.154 4.494 4.340 -0.000 0.000 0.271 63 R C -2.611 173.629 176.300 -0.099 0.000 1.043 63 R CA -1.100 54.944 56.100 -0.094 0.000 1.083 63 R CB -0.264 29.999 30.300 -0.062 0.000 0.974 63 R HN 0.257 nan 8.270 nan 0.000 0.436 64 P HA -0.093 nan 4.420 nan 0.000 0.263 64 P C -0.129 177.119 177.300 -0.087 0.000 1.175 64 P CA 0.671 63.724 63.100 -0.078 0.000 0.761 64 P CB 0.383 32.048 31.700 -0.058 0.000 0.794 65 I N 0.097 120.608 120.570 -0.099 0.000 4.471 65 I HA 0.079 4.249 4.170 -0.000 0.000 0.326 65 I C 0.705 176.754 176.117 -0.114 0.000 1.300 65 I CA 0.326 61.533 61.300 -0.155 0.000 1.237 65 I CB 0.457 38.286 38.000 -0.284 0.000 1.195 65 I HN 0.431 nan 8.210 nan 0.000 0.427 66 S N -0.012 115.648 115.700 -0.066 0.000 2.655 66 S HA 0.283 4.753 4.470 -0.000 0.000 0.266 66 S C -0.900 173.691 174.600 -0.015 0.000 1.149 66 S CA -0.964 57.215 58.200 -0.036 0.000 0.818 66 S CB 1.810 64.994 63.200 -0.026 0.000 1.130 66 S HN 0.068 nan 8.310 nan 0.000 0.476 67 K N 1.580 121.978 120.400 -0.004 0.000 2.401 67 K HA 0.220 4.540 4.320 -0.000 0.000 0.278 67 K C 0.375 176.985 176.600 0.016 0.000 1.018 67 K CA 0.209 56.498 56.287 0.004 0.000 0.981 67 K CB 0.180 32.682 32.500 0.005 0.000 0.933 67 K HN 0.862 nan 8.250 nan 0.000 0.477 68 R N 2.590 123.104 120.500 0.023 0.000 2.837 68 R HA -0.235 4.105 4.340 -0.000 0.000 0.264 68 R C -1.446 174.892 176.300 0.063 0.000 0.906 68 R CA 1.415 57.540 56.100 0.042 0.000 0.711 68 R CB -1.341 28.975 30.300 0.028 0.000 1.701 68 R HN 0.749 nan 8.270 nan 0.000 0.514 69 K N 2.026 122.476 120.400 0.084 0.000 2.232 69 K HA 0.128 4.448 4.320 -0.000 0.000 0.348 69 K C -1.075 175.568 176.600 0.073 0.000 1.653 69 K CA -0.637 55.714 56.287 0.107 0.000 1.028 69 K CB 0.530 33.064 32.500 0.056 0.000 1.411 69 K HN 0.472 nan 8.250 nan 0.000 0.463 70 R N 2.039 122.616 120.500 0.127 0.000 2.727 70 R HA 0.398 4.738 4.340 -0.000 0.000 0.410 70 R C -1.357 174.723 176.300 -0.367 0.000 1.101 70 R CA -0.030 56.010 56.100 -0.101 0.000 1.045 70 R CB 0.254 30.450 30.300 -0.174 0.000 1.380 70 R HN 0.217 nan 8.270 nan 0.000 0.587 71 F N -1.106 118.870 119.950 0.043 0.000 2.645 71 F HA 0.556 5.083 4.527 -0.000 0.000 0.310 71 F C 0.023 175.850 175.800 0.044 0.000 1.102 71 F CA -0.905 57.106 58.000 0.019 0.000 0.952 71 F CB 1.877 40.872 39.000 -0.008 0.000 1.326 71 F HN -0.297 nan 8.300 nan 0.000 0.456 72 R N 0.827 121.457 120.500 0.216 0.000 2.686 72 R HA 0.675 5.015 4.340 -0.000 0.000 0.286 72 R C -1.627 174.715 176.300 0.069 0.000 0.969 72 R CA -1.162 55.031 56.100 0.154 0.000 0.898 72 R CB 2.430 32.807 30.300 0.129 0.000 1.183 72 R HN 0.357 nan 8.270 nan 0.000 0.456 73 V N 4.539 124.440 119.914 -0.023 0.000 2.485 73 V HA -0.025 4.095 4.120 -0.000 0.000 0.287 73 V C 1.534 177.562 176.094 -0.110 0.000 1.022 73 V CA 0.312 62.485 62.300 -0.211 0.000 1.067 73 V CB 0.666 32.115 31.823 -0.625 0.000 0.967 73 V HN 0.776 nan 8.190 nan 0.000 0.479 74 L N 5.241 126.410 121.223 -0.090 0.000 2.102 74 L HA 0.174 4.514 4.340 -0.000 0.000 0.202 74 L C 1.214 178.094 176.870 0.017 0.000 1.076 74 L CA 1.184 56.015 54.840 -0.015 0.000 0.761 74 L CB 0.108 42.159 42.059 -0.013 0.000 0.921 74 L HN 0.902 nan 8.230 nan 0.000 0.444 75 R N -1.496 118.991 120.500 -0.023 0.000 2.752 75 R HA 0.290 4.630 4.340 -0.000 0.000 0.277 75 R C -1.661 174.677 176.300 0.063 0.000 1.024 75 R CA -0.862 55.287 56.100 0.081 0.000 0.866 75 R CB 0.921 31.260 30.300 0.064 0.000 1.278 75 R HN 0.005 nan 8.270 nan 0.000 0.473 76 L N 2.627 123.961 121.223 0.185 0.000 2.260 76 L HA 0.305 4.645 4.340 -0.000 0.000 0.289 76 L C 0.292 177.201 176.870 0.066 0.000 1.057 76 L CA -0.569 54.363 54.840 0.153 0.000 0.811 76 L CB 1.643 43.840 42.059 0.229 0.000 1.184 76 L HN 0.686 nan 8.230 nan 0.000 0.429 77 V N 3.840 123.771 119.914 0.028 0.000 2.273 77 V HA -0.040 4.080 4.120 -0.000 0.000 0.242 77 V C 0.525 176.629 176.094 0.017 0.000 1.035 77 V CA 1.429 63.736 62.300 0.012 0.000 1.013 77 V CB -0.455 31.363 31.823 -0.008 0.000 0.652 77 V HN 0.942 nan 8.190 nan 0.000 0.452 78 E N -1.000 119.211 120.200 0.018 0.000 2.343 78 E HA 0.475 4.825 4.350 -0.000 0.000 0.278 78 E C -0.560 176.054 176.600 0.024 0.000 0.910 78 E CA -0.364 56.047 56.400 0.017 0.000 0.757 78 E CB 1.777 31.482 29.700 0.008 0.000 1.218 78 E HN 0.028 nan 8.360 nan 0.000 0.435 79 S N 2.035 117.749 115.700 0.022 0.000 2.617 79 S HA 0.455 4.925 4.470 -0.000 0.000 0.255 79 S C 0.815 175.425 174.600 0.018 0.000 1.318 79 S CA 0.165 58.379 58.200 0.023 0.000 0.978 79 S CB -0.025 63.184 63.200 0.015 0.000 0.961 79 S HN 1.003 nan 8.310 nan 0.000 0.582 80 G N 0.764 109.575 108.800 0.017 0.000 2.754 80 G HA2 0.074 4.034 3.960 -0.000 0.000 0.228 80 G HA3 0.074 4.034 3.960 -0.000 0.000 0.228 80 G C -0.164 174.742 174.900 0.010 0.000 1.016 80 G CA 0.643 45.751 45.100 0.013 0.000 0.898 80 G HN 1.102 nan 8.290 nan 0.000 0.463 81 R N 1.185 121.690 120.500 0.009 0.000 2.446 81 R HA 0.029 4.369 4.340 -0.000 0.000 0.194 81 R C 0.430 176.735 176.300 0.008 0.000 1.204 81 R CA -0.750 55.355 56.100 0.007 0.000 0.763 81 R CB -0.831 29.472 30.300 0.005 0.000 1.430 81 R HN 0.324 nan 8.270 nan 0.000 0.339 82 M N 1.339 120.946 119.600 0.010 0.000 2.700 82 M HA -0.083 4.397 4.480 -0.000 0.000 0.249 82 M C 1.324 177.635 176.300 0.018 0.000 1.082 82 M CA 1.187 56.496 55.300 0.015 0.000 1.077 82 M CB -0.834 31.775 32.600 0.016 0.000 1.477 82 M HN 0.653 nan 8.290 nan 0.000 0.529 83 D N 0.536 120.945 120.400 0.014 0.000 2.221 83 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 83 D C 1.907 178.219 176.300 0.020 0.000 0.982 83 D CA 1.203 55.212 54.000 0.015 0.000 0.857 83 D CB -0.466 40.340 40.800 0.011 0.000 0.934 83 D HN 0.375 nan 8.370 nan 0.000 0.475 84 L N 0.157 121.391 121.223 0.018 0.000 2.202 84 L HA -0.045 4.295 4.340 -0.000 0.000 0.205 84 L C 2.738 179.632 176.870 0.040 0.000 1.083 84 L CA 0.218 55.071 54.840 0.022 0.000 0.790 84 L CB 0.106 42.168 42.059 0.005 0.000 0.942 84 L HN -0.111 nan 8.230 nan 0.000 0.452 85 V N -0.591 119.342 119.914 0.032 0.000 2.594 85 V HA -0.209 3.911 4.120 -0.000 0.000 0.253 85 V C 2.433 178.593 176.094 0.110 0.000 1.069 85 V CA 1.310 63.644 62.300 0.057 0.000 1.082 85 V CB -0.521 31.322 31.823 0.034 0.000 0.680 85 V HN 0.393 nan 8.190 nan 0.000 0.469 86 E N 0.689 120.930 120.200 0.067 0.000 2.007 86 E HA -0.240 4.110 4.350 -0.000 0.000 0.194 86 E C 2.210 178.843 176.600 0.055 0.000 0.999 86 E CA 1.447 57.878 56.400 0.051 0.000 0.811 86 E CB -0.395 29.322 29.700 0.029 0.000 0.762 86 E HN 0.559 nan 8.360 nan 0.000 0.450 87 K N -0.152 120.281 120.400 0.055 0.000 2.127 87 K HA -0.281 4.039 4.320 -0.000 0.000 0.212 87 K C 2.284 178.921 176.600 0.062 0.000 1.050 87 K CA 1.931 58.248 56.287 0.049 0.000 0.929 87 K CB -0.376 32.157 32.500 0.055 0.000 0.715 87 K HN 0.093 nan 8.250 nan 0.000 0.457 88 Y N 1.051 121.328 120.300 -0.038 0.000 2.092 88 Y HA -0.172 4.378 4.550 -0.000 0.000 0.282 88 Y C 1.883 177.733 175.900 -0.083 0.000 1.126 88 Y CA 1.737 59.802 58.100 -0.059 0.000 1.111 88 Y CB -0.434 37.997 38.460 -0.049 0.000 0.987 88 Y HN 0.000 nan 8.280 nan 0.000 0.489 89 L N -0.119 121.095 121.223 -0.014 0.000 2.081 89 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 89 L C 2.404 179.163 176.870 -0.185 0.000 1.080 89 L CA 1.629 56.390 54.840 -0.132 0.000 0.754 89 L CB -0.686 41.380 42.059 0.010 0.000 0.893 89 L HN 0.351 nan 8.230 nan 0.000 0.433 90 I N -1.024 119.474 120.570 -0.120 0.000 2.163 90 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 90 I C 2.852 178.874 176.117 -0.158 0.000 1.081 90 I CA 1.017 62.257 61.300 -0.100 0.000 1.353 90 I CB -0.476 37.495 38.000 -0.048 0.000 1.054 90 I HN 0.225 nan 8.210 nan 0.000 0.407 91 R N 0.971 121.352 120.500 -0.199 0.000 2.119 91 R HA -0.238 4.102 4.340 -0.000 0.000 0.246 91 R C 2.456 178.433 176.300 -0.538 0.000 1.146 91 R CA 1.856 57.809 56.100 -0.246 0.000 0.962 91 R CB -0.313 29.848 30.300 -0.232 0.000 0.863 91 R HN 0.308 nan 8.270 nan 0.000 0.442 92 R N 0.129 120.215 120.500 -0.689 0.000 2.075 92 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 92 R C 2.374 178.422 176.300 -0.419 0.000 1.126 92 R CA 1.604 57.211 56.100 -0.821 0.000 0.963 92 R CB -0.114 29.762 30.300 -0.707 0.000 0.858 92 R HN 0.304 nan 8.270 nan 0.000 0.435 93 Q N 0.111 119.766 119.800 -0.241 0.000 2.119 93 Q HA -0.136 4.204 4.340 -0.000 0.000 0.201 93 Q C 1.267 177.262 176.000 -0.007 0.000 0.972 93 Q CA 1.364 57.111 55.803 -0.093 0.000 0.847 93 Q CB 0.091 28.785 28.738 -0.072 0.000 0.903 93 Q HN 0.311 nan 8.270 nan 0.000 0.433 94 N N -0.344 118.365 118.700 0.014 0.000 2.443 94 N HA -0.144 4.595 4.740 -0.000 0.000 0.184 94 N C 0.971 176.616 175.510 0.226 0.000 1.037 94 N CA 0.776 53.889 53.050 0.104 0.000 0.896 94 N CB -0.135 38.419 38.487 0.112 0.000 0.959 94 N HN 0.359 nan 8.380 nan 0.000 0.442 95 Y N 1.501 121.771 120.300 -0.051 0.000 2.421 95 Y HA -0.081 4.469 4.550 -0.000 0.000 0.292 95 Y C 2.470 178.351 175.900 -0.031 0.000 1.136 95 Y CA 0.258 58.333 58.100 -0.042 0.000 1.255 95 Y CB -0.716 37.712 38.460 -0.052 0.000 0.991 95 Y HN 0.230 nan 8.280 nan 0.000 0.552 96 Q N 0.591 120.470 119.800 0.131 0.000 2.096 96 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 96 Q C 1.756 177.778 176.000 0.037 0.000 0.993 96 Q CA 1.986 57.826 55.803 0.062 0.000 0.862 96 Q CB -0.063 28.698 28.738 0.037 0.000 0.915 96 Q HN 0.540 nan 8.270 nan 0.000 0.416 97 S N -1.151 114.569 115.700 0.033 0.000 2.207 97 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 97 S C 1.156 175.750 174.600 -0.010 0.000 1.286 97 S CA 0.206 58.412 58.200 0.010 0.000 1.004 97 S CB 0.045 63.250 63.200 0.010 0.000 0.907 97 S HN 0.463 nan 8.310 nan 0.000 0.443 98 L N -0.872 120.335 121.223 -0.027 0.000 5.241 98 L HA -0.260 4.080 4.340 -0.000 0.000 0.408 98 L C 1.749 178.587 176.870 -0.052 0.000 0.834 98 L CA 1.883 56.689 54.840 -0.057 0.000 1.936 98 L CB -2.924 39.065 42.059 -0.117 0.000 1.221 98 L HN 0.947 nan 8.230 nan 0.000 0.617 99 S N 0.663 116.341 115.700 -0.036 0.000 2.373 99 S HA -0.025 4.445 4.470 -0.000 0.000 0.219 99 S C 1.242 175.829 174.600 -0.022 0.000 1.377 99 S CA 0.598 58.781 58.200 -0.028 0.000 1.021 99 S CB -0.177 63.014 63.200 -0.015 0.000 0.777 99 S HN 0.568 nan 8.310 nan 0.000 0.463 100 K N 0.141 120.532 120.400 -0.015 0.000 2.444 100 K HA 0.219 4.539 4.320 -0.000 0.000 0.193 100 K C 1.000 177.594 176.600 -0.009 0.000 1.024 100 K CA -0.160 56.119 56.287 -0.012 0.000 1.077 100 K CB 0.092 32.586 32.500 -0.009 0.000 0.833 100 K HN 0.214 nan 8.250 nan 0.000 0.517 101 R N 0.279 120.774 120.500 -0.008 0.000 2.792 101 R HA 0.446 4.786 4.340 -0.000 0.000 0.100 101 R C 0.574 176.871 176.300 -0.006 0.000 0.904 101 R CA -0.059 56.038 56.100 -0.006 0.000 0.707 101 R CB -0.429 29.869 30.300 -0.003 0.000 0.663 101 R HN 0.164 nan 8.270 nan 0.000 0.354 102 G N -1.396 107.402 108.800 -0.003 0.000 3.262 102 G HA2 0.614 4.574 3.960 -0.000 0.000 0.229 102 G HA3 0.614 4.574 3.960 -0.000 0.000 0.229 102 G C -0.650 174.252 174.900 0.003 0.000 1.280 102 G CA -0.024 45.075 45.100 -0.001 0.000 0.951 102 G HN 0.630 nan 8.290 nan 0.000 0.589 103 G N -1.378 107.425 108.800 0.006 0.000 2.512 103 G HA2 0.471 4.431 3.960 -0.000 0.000 0.186 103 G HA3 0.471 4.431 3.960 -0.000 0.000 0.186 103 G C -1.613 173.293 174.900 0.010 0.000 1.189 103 G CA -0.391 44.715 45.100 0.010 0.000 0.994 103 G HN 0.500 nan 8.290 nan 0.000 0.506 104 K N 0.480 120.888 120.400 0.013 0.000 2.207 104 K HA 0.839 5.159 4.320 -0.000 0.000 0.255 104 K C -0.026 176.580 176.600 0.012 0.000 0.941 104 K CA -0.225 56.067 56.287 0.009 0.000 0.825 104 K CB 1.606 34.109 32.500 0.005 0.000 1.119 104 K HN 0.819 nan 8.250 nan 0.000 0.430 105 A N 0.000 122.825 122.820 0.008 0.000 2.254 105 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 105 A CA 0.000 52.042 52.037 0.009 0.000 0.836 105 A CB 0.000 19.004 19.000 0.007 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486