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 3f1g_1_Q DATA FIRST_RESID 2 DATA SEQUENCE PKKVLTGVVV SDKMQKTVTV LVERQFPHPL YGKVIKRSKK YLAHDPEEKY DATA SEQUENCE KLGDVVEIIE SRPISKRKRF RVLRLVESGR MDLVEKYLIR RQNYQSLSK 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 0.000 177.286 177.300 -0.024 0.000 1.155 2 P CA 0.000 63.089 63.100 -0.018 0.000 0.800 2 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 3 K N 0.692 121.070 120.400 -0.036 0.000 3.245 3 K HA 0.113 4.433 4.320 0.000 0.000 0.285 3 K C 0.587 177.166 176.600 -0.034 0.000 1.156 3 K CA -0.161 56.091 56.287 -0.059 0.000 1.162 3 K CB -0.311 32.141 32.500 -0.080 0.000 1.365 3 K HN 0.248 nan 8.250 nan 0.000 0.316 4 K N 1.265 121.663 120.400 -0.003 0.000 2.490 4 K HA -0.174 4.146 4.320 0.000 0.000 0.264 4 K C -0.402 176.230 176.600 0.053 0.000 1.027 4 K CA 0.161 56.462 56.287 0.024 0.000 1.139 4 K CB 0.270 32.794 32.500 0.039 0.000 0.792 4 K HN 0.008 nan 8.250 nan 0.000 0.479 5 V N 6.302 126.233 119.914 0.029 0.000 2.617 5 V HA 0.433 4.554 4.120 0.000 0.000 0.298 5 V C 0.473 176.559 176.094 -0.013 0.000 1.048 5 V CA -0.725 61.591 62.300 0.026 0.000 0.964 5 V CB 1.188 33.013 31.823 0.004 0.000 1.004 5 V HN 0.645 nan 8.190 nan 0.000 0.466 6 L N 2.120 123.305 121.223 -0.064 0.000 2.183 6 L HA 0.923 5.263 4.340 0.000 0.000 0.253 6 L C -0.285 176.518 176.870 -0.111 0.000 1.048 6 L CA -0.783 53.987 54.840 -0.117 0.000 0.890 6 L CB 2.361 44.268 42.059 -0.253 0.000 1.476 6 L HN 0.733 nan 8.230 nan 0.000 0.455 7 T N -1.936 112.556 114.554 -0.104 0.000 3.071 7 T HA 0.771 5.121 4.350 0.000 0.000 0.311 7 T C -0.542 174.114 174.700 -0.074 0.000 1.042 7 T CA -0.546 61.505 62.100 -0.081 0.000 1.028 7 T CB 1.667 70.507 68.868 -0.047 0.000 1.068 7 T HN 1.048 nan 8.240 nan 0.000 0.451 8 G N 1.026 109.777 108.800 -0.082 0.000 2.608 8 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 8 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 8 G C -1.064 173.796 174.900 -0.068 0.000 1.425 8 G CA -0.492 44.569 45.100 -0.065 0.000 0.787 8 G HN 1.326 nan 8.290 nan 0.000 0.484 9 V N -0.488 119.390 119.914 -0.060 0.000 2.439 9 V HA 0.610 4.731 4.120 0.000 0.000 0.282 9 V C 0.629 176.677 176.094 -0.077 0.000 1.039 9 V CA -1.039 61.227 62.300 -0.057 0.000 0.913 9 V CB 1.087 32.885 31.823 -0.042 0.000 0.983 9 V HN 0.684 nan 8.190 nan 0.000 0.460 10 V N 4.104 123.983 119.914 -0.059 0.000 2.493 10 V HA 0.057 4.177 4.120 0.000 0.000 0.292 10 V C 1.030 177.081 176.094 -0.072 0.000 1.016 10 V CA 0.342 62.608 62.300 -0.058 0.000 1.097 10 V CB 0.832 32.647 31.823 -0.014 0.000 0.947 10 V HN 0.797 nan 8.190 nan 0.000 0.479 11 V N 3.506 123.343 119.914 -0.127 0.000 3.661 11 V HA 0.267 4.388 4.120 0.000 0.000 0.271 11 V C 0.820 176.866 176.094 -0.079 0.000 1.315 11 V CA 1.171 63.369 62.300 -0.170 0.000 1.072 11 V CB 1.078 32.609 31.823 -0.487 0.000 0.830 11 V HN 0.908 nan 8.190 nan 0.000 0.443 12 S N 0.325 115.993 115.700 -0.054 0.000 2.546 12 S HA 0.476 4.946 4.470 0.000 0.000 0.272 12 S C -0.787 173.815 174.600 0.004 0.000 1.140 12 S CA -0.095 58.102 58.200 -0.004 0.000 0.920 12 S CB 1.772 64.976 63.200 0.007 0.000 1.083 12 S HN 0.520 nan 8.310 nan 0.000 0.476 13 D N 2.257 122.666 120.400 0.016 0.000 2.562 13 D HA 0.164 4.805 4.640 0.000 0.000 0.246 13 D C -0.162 176.149 176.300 0.018 0.000 1.347 13 D CA -0.273 53.738 54.000 0.019 0.000 0.800 13 D CB -0.104 40.710 40.800 0.024 0.000 1.111 13 D HN 0.294 nan 8.370 nan 0.000 0.508 14 K N 0.617 121.030 120.400 0.021 0.000 3.225 14 K HA 0.332 4.652 4.320 0.000 0.000 0.282 14 K C -0.041 176.571 176.600 0.019 0.000 1.060 14 K CA 0.377 56.676 56.287 0.021 0.000 1.186 14 K CB -0.195 32.321 32.500 0.026 0.000 1.214 14 K HN 0.257 nan 8.250 nan 0.000 0.428 15 M N 0.028 119.637 119.600 0.015 0.000 2.520 15 M HA 0.204 4.684 4.480 0.000 0.000 0.283 15 M C -0.990 175.313 176.300 0.005 0.000 1.237 15 M CA -0.740 54.568 55.300 0.013 0.000 0.885 15 M CB 2.680 35.290 32.600 0.017 0.000 1.727 15 M HN 0.043 nan 8.290 nan 0.000 0.468 16 Q N 2.157 121.959 119.800 0.005 0.000 2.297 16 Q HA 0.169 4.509 4.340 0.000 0.000 0.267 16 Q C -0.345 175.641 176.000 -0.024 0.000 1.006 16 Q CA 0.177 55.977 55.803 -0.004 0.000 0.896 16 Q CB 0.282 29.023 28.738 0.004 0.000 1.186 16 Q HN 0.512 nan 8.270 nan 0.000 0.392 17 K N -0.203 120.167 120.400 -0.049 0.000 3.048 17 K HA -0.203 4.117 4.320 0.000 0.000 0.274 17 K C -0.553 175.940 176.600 -0.178 0.000 1.098 17 K CA 0.919 57.131 56.287 -0.125 0.000 0.807 17 K CB -1.835 30.587 32.500 -0.130 0.000 1.217 17 K HN 0.641 nan 8.250 nan 0.000 0.477 18 T N -0.331 114.179 114.554 -0.074 0.000 2.883 18 T HA 0.654 5.004 4.350 0.000 0.000 0.301 18 T C -0.690 174.008 174.700 -0.003 0.000 1.158 18 T CA -0.353 61.725 62.100 -0.036 0.000 1.007 18 T CB 2.707 71.580 68.868 0.008 0.000 1.186 18 T HN 0.297 nan 8.240 nan 0.000 0.499 19 V N -1.250 118.671 119.914 0.012 0.000 3.012 19 V HA 0.823 4.943 4.120 0.000 0.000 0.307 19 V C -0.746 175.352 176.094 0.007 0.000 1.166 19 V CA -0.769 61.537 62.300 0.011 0.000 0.974 19 V CB 1.918 33.748 31.823 0.012 0.000 1.040 19 V HN 0.825 nan 8.190 nan 0.000 0.428 20 T N 3.209 117.757 114.554 -0.010 0.000 2.799 20 T HA 0.698 5.049 4.350 0.000 0.000 0.286 20 T C -0.396 174.268 174.700 -0.059 0.000 0.973 20 T CA -0.267 61.817 62.100 -0.026 0.000 1.035 20 T CB 1.259 70.101 68.868 -0.042 0.000 0.932 20 T HN 0.861 nan 8.240 nan 0.000 0.469 21 V N 4.897 124.787 119.914 -0.041 0.000 2.483 21 V HA 0.475 4.596 4.120 0.000 0.000 0.297 21 V C -0.548 175.526 176.094 -0.033 0.000 1.027 21 V CA -1.042 61.222 62.300 -0.059 0.000 0.855 21 V CB 1.576 33.357 31.823 -0.070 0.000 0.995 21 V HN 0.704 nan 8.190 nan 0.000 0.424 22 L N 7.771 128.940 121.223 -0.090 0.000 2.282 22 L HA 0.857 5.197 4.340 0.000 0.000 0.288 22 L C -0.326 176.531 176.870 -0.023 0.000 1.033 22 L CA -0.082 54.713 54.840 -0.075 0.000 0.807 22 L CB 1.530 43.477 42.059 -0.187 0.000 1.209 22 L HN 0.603 nan 8.230 nan 0.000 0.423 23 V N 1.754 121.691 119.914 0.038 0.000 2.638 23 V HA 0.688 4.808 4.120 0.000 0.000 0.306 23 V C -0.318 175.810 176.094 0.057 0.000 1.052 23 V CA -0.613 61.707 62.300 0.033 0.000 0.885 23 V CB 1.499 33.330 31.823 0.013 0.000 0.999 23 V HN 0.872 nan 8.190 nan 0.000 0.424 24 E N 3.371 123.597 120.200 0.043 0.000 2.250 24 E HA 0.788 5.138 4.350 0.000 0.000 0.265 24 E C -0.722 175.920 176.600 0.071 0.000 1.033 24 E CA -1.008 55.427 56.400 0.060 0.000 0.888 24 E CB 1.793 31.521 29.700 0.047 0.000 1.151 24 E HN 0.882 nan 8.360 nan 0.000 0.412 25 R N 0.374 120.935 120.500 0.103 0.000 2.518 25 R HA 0.188 4.528 4.340 0.000 0.000 0.287 25 R C -0.799 175.617 176.300 0.194 0.000 1.135 25 R CA -0.827 55.353 56.100 0.133 0.000 0.967 25 R CB 0.750 31.134 30.300 0.140 0.000 1.212 25 R HN 0.416 nan 8.270 nan 0.000 0.422 26 Q N 2.776 122.661 119.800 0.142 0.000 2.318 26 Q HA 0.644 4.984 4.340 0.000 0.000 0.222 26 Q C -0.493 175.658 176.000 0.251 0.000 1.003 26 Q CA -0.727 55.134 55.803 0.096 0.000 0.936 26 Q CB 1.090 29.846 28.738 0.031 0.000 1.204 26 Q HN 0.670 nan 8.270 nan 0.000 0.524 27 F N -4.834 115.136 119.950 0.032 0.000 2.804 27 F HA 0.423 4.950 4.527 0.000 0.000 0.320 27 F C -3.332 172.494 175.800 0.043 0.000 1.135 27 F CA -2.392 55.626 58.000 0.029 0.000 0.947 27 F CB 0.192 39.203 39.000 0.017 0.000 1.260 27 F HN 0.287 nan 8.300 nan 0.000 0.447 28 P HA 0.102 nan 4.420 nan 0.000 0.271 28 P C -0.632 176.799 177.300 0.218 0.000 1.220 28 P CA 0.320 63.499 63.100 0.132 0.000 0.768 28 P CB 0.289 32.072 31.700 0.138 0.000 0.848 29 H N 6.853 125.942 119.070 0.032 0.000 2.848 29 H HA 0.034 4.591 4.556 0.000 0.000 0.341 29 H C -1.241 174.145 175.328 0.097 0.000 1.060 29 H CA -1.281 54.823 56.048 0.093 0.000 1.444 29 H CB 0.685 30.484 29.762 0.060 0.000 1.446 29 H HN 0.306 nan 8.280 nan 0.000 0.583 30 P HA -0.132 nan 4.420 nan 0.000 0.229 30 P C 0.927 178.161 177.300 -0.110 0.000 1.150 30 P CA 0.712 63.682 63.100 -0.216 0.000 0.765 30 P CB 0.402 31.923 31.700 -0.297 0.000 0.783 31 L N -3.777 117.519 121.223 0.122 0.000 3.316 31 L HA 0.278 4.618 4.340 0.000 0.000 0.300 31 L C 1.028 177.750 176.870 -0.248 0.000 1.128 31 L CA 0.639 55.394 54.840 -0.142 0.000 1.111 31 L CB 0.076 41.871 42.059 -0.441 0.000 1.687 31 L HN -0.262 nan 8.230 nan 0.000 0.594 32 Y N -1.103 119.373 120.300 0.292 0.000 2.641 32 Y HA 0.522 5.072 4.550 0.000 0.000 0.248 32 Y C 1.784 177.711 175.900 0.044 0.000 1.170 32 Y CA -0.023 58.086 58.100 0.014 0.000 1.201 32 Y CB 0.826 39.148 38.460 -0.231 0.000 1.232 32 Y HN 0.125 nan 8.280 nan 0.000 0.537 33 G N 1.349 110.285 108.800 0.226 0.000 3.246 33 G HA2 -0.452 3.508 3.960 0.000 0.000 0.227 33 G HA3 -0.452 3.508 3.960 0.000 0.000 0.227 33 G C 0.684 175.655 174.900 0.117 0.000 1.291 33 G CA 0.709 45.898 45.100 0.148 0.000 0.900 33 G HN 0.361 nan 8.290 nan 0.000 0.538 34 K N 0.953 121.408 120.400 0.091 0.000 2.604 34 K HA 0.130 4.450 4.320 0.000 0.000 0.278 34 K C 0.876 177.470 176.600 -0.010 0.000 0.975 34 K CA 0.647 56.951 56.287 0.028 0.000 1.066 34 K CB 0.206 32.704 32.500 -0.003 0.000 0.840 34 K HN 0.410 nan 8.250 nan 0.000 0.491 35 V N 7.383 127.273 119.914 -0.041 0.000 2.248 35 V HA 0.034 4.154 4.120 0.000 0.000 0.309 35 V C 0.837 176.830 176.094 -0.169 0.000 1.722 35 V CA -0.164 62.083 62.300 -0.088 0.000 1.693 35 V CB -1.802 29.996 31.823 -0.041 0.000 1.470 35 V HN 0.587 nan 8.190 nan 0.000 0.518 36 I N -0.541 119.870 120.570 -0.266 0.000 3.045 36 I HA 0.243 4.413 4.170 0.000 0.000 0.288 36 I C 0.072 175.976 176.117 -0.355 0.000 1.238 36 I CA 0.228 61.354 61.300 -0.289 0.000 1.396 36 I CB 0.371 38.189 38.000 -0.303 0.000 1.355 36 I HN 0.272 nan 8.210 nan 0.000 0.601 37 K N 4.098 124.393 120.400 -0.176 0.000 2.422 37 K HA 0.695 5.015 4.320 0.000 0.000 0.251 37 K C -1.084 175.526 176.600 0.016 0.000 0.933 37 K CA -0.904 55.342 56.287 -0.067 0.000 0.798 37 K CB 2.440 34.928 32.500 -0.019 0.000 1.238 37 K HN 0.548 nan 8.250 nan 0.000 0.428 38 R N 0.052 120.614 120.500 0.104 0.000 2.855 38 R HA 0.522 4.862 4.340 0.000 0.000 0.266 38 R C -1.077 175.289 176.300 0.111 0.000 1.034 38 R CA -0.612 55.563 56.100 0.125 0.000 0.944 38 R CB 2.038 32.452 30.300 0.191 0.000 1.219 38 R HN 0.881 nan 8.270 nan 0.000 0.474 39 S N -0.494 115.260 115.700 0.089 0.000 2.651 39 S HA 0.782 5.252 4.470 0.000 0.000 0.279 39 S C -1.357 173.267 174.600 0.039 0.000 1.148 39 S CA -0.906 57.336 58.200 0.070 0.000 0.837 39 S CB 2.426 65.666 63.200 0.066 0.000 1.138 39 S HN 0.522 nan 8.310 nan 0.000 0.478 40 K N 0.102 120.510 120.400 0.013 0.000 2.562 40 K HA 0.414 4.735 4.320 0.000 0.000 0.267 40 K C -1.937 174.577 176.600 -0.143 0.000 0.938 40 K CA -0.635 55.589 56.287 -0.106 0.000 0.840 40 K CB 1.700 34.069 32.500 -0.218 0.000 1.390 40 K HN 0.714 nan 8.250 nan 0.000 0.428 41 K N 3.015 123.280 120.400 -0.225 0.000 2.213 41 K HA 0.295 4.615 4.320 0.000 0.000 0.270 41 K C -1.291 175.121 176.600 -0.313 0.000 1.002 41 K CA -0.645 55.538 56.287 -0.173 0.000 0.868 41 K CB 0.913 33.352 32.500 -0.103 0.000 1.093 41 K HN 0.349 nan 8.250 nan 0.000 0.454 42 Y N 1.576 121.788 120.300 -0.147 0.000 2.409 42 Y HA 0.305 4.856 4.550 0.000 0.000 0.339 42 Y C -0.158 175.692 175.900 -0.083 0.000 1.033 42 Y CA -1.209 56.796 58.100 -0.158 0.000 1.094 42 Y CB 1.005 39.251 38.460 -0.356 0.000 1.210 42 Y HN 0.285 nan 8.280 nan 0.000 0.456 43 L N 3.118 124.418 121.223 0.128 0.000 2.260 43 L HA 0.572 4.912 4.340 0.000 0.000 0.289 43 L C 0.157 177.116 176.870 0.148 0.000 1.057 43 L CA -0.302 54.601 54.840 0.106 0.000 0.811 43 L CB 0.360 42.474 42.059 0.091 0.000 1.184 43 L HN 0.767 nan 8.230 nan 0.000 0.429 44 A N 2.645 125.527 122.820 0.103 0.000 2.301 44 A HA 0.415 4.735 4.320 0.000 0.000 0.312 44 A C -0.628 177.028 177.584 0.120 0.000 1.182 44 A CA -0.506 51.599 52.037 0.113 0.000 0.826 44 A CB 0.026 19.041 19.000 0.026 0.000 1.134 44 A HN 0.757 nan 8.150 nan 0.000 0.501 45 H N 1.647 120.756 119.070 0.066 0.000 2.934 45 H HA 0.329 4.885 4.556 0.001 0.000 0.273 45 H C -0.958 174.413 175.328 0.071 0.000 1.121 45 H CA 0.227 56.312 56.048 0.061 0.000 1.451 45 H CB 0.439 30.233 29.762 0.053 0.000 1.469 45 H HN 0.531 nan 8.280 nan 0.000 0.476 46 D N 7.326 127.599 120.400 -0.211 0.000 2.485 46 D HA 0.135 4.775 4.640 0.000 0.000 0.229 46 D C -1.787 174.375 176.300 -0.230 0.000 1.101 46 D CA -2.539 51.418 54.000 -0.072 0.000 0.906 46 D CB 1.399 42.248 40.800 0.080 0.000 1.019 46 D HN 0.414 nan 8.370 nan 0.000 0.516 47 P HA -0.081 nan 4.420 nan 0.000 0.221 47 P C 0.460 177.737 177.300 -0.037 0.000 1.150 47 P CA 0.889 63.919 63.100 -0.117 0.000 0.800 47 P CB 0.585 32.362 31.700 0.128 0.000 0.787 48 E N -0.335 119.856 120.200 -0.016 0.000 2.415 48 E HA 0.029 4.379 4.350 0.000 0.000 0.197 48 E C 0.115 176.693 176.600 -0.038 0.000 1.007 48 E CA -0.228 56.157 56.400 -0.025 0.000 0.890 48 E CB -0.136 29.541 29.700 -0.038 0.000 0.891 48 E HN 0.191 nan 8.360 nan 0.000 0.496 49 E N 0.703 120.885 120.200 -0.030 0.000 2.389 49 E HA -0.262 4.088 4.350 0.000 0.000 0.243 49 E C 0.787 177.359 176.600 -0.047 0.000 1.154 49 E CA 0.821 57.210 56.400 -0.018 0.000 0.723 49 E CB -0.986 28.702 29.700 -0.021 0.000 1.261 49 E HN 0.461 nan 8.360 nan 0.000 0.390 50 K N -1.108 119.223 120.400 -0.114 0.000 2.314 50 K HA -0.031 4.289 4.320 0.000 0.000 0.198 50 K C 0.387 176.795 176.600 -0.320 0.000 1.045 50 K CA 0.632 56.763 56.287 -0.260 0.000 0.988 50 K CB 0.112 32.369 32.500 -0.405 0.000 0.783 50 K HN 0.115 nan 8.250 nan 0.000 0.484 51 Y N 3.878 124.169 120.300 -0.015 0.000 2.425 51 Y HA 0.147 4.697 4.550 0.000 0.000 0.347 51 Y C 0.471 176.362 175.900 -0.014 0.000 0.976 51 Y CA -1.058 57.034 58.100 -0.012 0.000 1.190 51 Y CB 0.777 39.231 38.460 -0.011 0.000 1.136 51 Y HN 0.006 nan 8.280 nan 0.000 0.517 52 K N 2.556 123.018 120.400 0.103 0.000 2.399 52 K HA 0.387 4.707 4.320 0.000 0.000 0.247 52 K C -0.448 176.189 176.600 0.061 0.000 1.036 52 K CA -0.865 55.458 56.287 0.061 0.000 0.977 52 K CB 0.917 33.434 32.500 0.027 0.000 1.272 52 K HN 0.559 nan 8.250 nan 0.000 0.501 53 L N 0.277 121.522 121.223 0.037 0.000 2.503 53 L HA 0.084 4.424 4.340 0.000 0.000 0.287 53 L C 1.485 178.371 176.870 0.027 0.000 1.252 53 L CA 2.584 57.440 54.840 0.026 0.000 0.835 53 L CB -0.218 41.854 42.059 0.022 0.000 1.099 53 L HN 1.049 nan 8.230 nan 0.000 0.516 54 G N 1.099 109.908 108.800 0.016 0.000 2.328 54 G HA2 -0.299 3.662 3.960 0.000 0.000 0.256 54 G HA3 -0.299 3.662 3.960 0.000 0.000 0.256 54 G C 0.245 175.157 174.900 0.020 0.000 1.014 54 G CA 0.322 45.431 45.100 0.015 0.000 0.620 54 G HN 0.675 nan 8.290 nan 0.000 0.530 55 D N 1.123 121.546 120.400 0.039 0.000 2.487 55 D HA 0.398 5.038 4.640 0.000 0.000 0.243 55 D C 0.862 177.175 176.300 0.022 0.000 1.154 55 D CA 0.192 54.228 54.000 0.059 0.000 0.876 55 D CB 1.339 42.221 40.800 0.138 0.000 1.161 55 D HN 0.300 nan 8.370 nan 0.000 0.478 56 V N 3.094 123.018 119.914 0.016 0.000 2.607 56 V HA 0.469 4.589 4.120 0.000 0.000 0.289 56 V C 0.524 176.605 176.094 -0.022 0.000 1.053 56 V CA -0.498 61.796 62.300 -0.011 0.000 0.996 56 V CB 1.320 33.139 31.823 -0.006 0.000 0.995 56 V HN 0.401 nan 8.190 nan 0.000 0.476 57 V N 1.006 120.880 119.914 -0.067 0.000 3.048 57 V HA 0.597 4.717 4.120 0.000 0.000 0.303 57 V C -0.704 175.322 176.094 -0.114 0.000 1.214 57 V CA -1.011 61.220 62.300 -0.115 0.000 0.984 57 V CB 1.833 33.498 31.823 -0.263 0.000 1.054 57 V HN 0.812 nan 8.190 nan 0.000 0.430 58 E N 2.687 122.829 120.200 -0.096 0.000 2.343 58 E HA 0.655 5.005 4.350 0.000 0.000 0.269 58 E C -1.015 175.525 176.600 -0.100 0.000 1.047 58 E CA -0.451 55.901 56.400 -0.080 0.000 0.874 58 E CB 1.896 31.571 29.700 -0.042 0.000 1.033 58 E HN 0.751 nan 8.360 nan 0.000 0.409 59 I N -0.327 120.200 120.570 -0.072 0.000 2.722 59 I HA 0.484 4.654 4.170 0.000 0.000 0.295 59 I C -0.894 175.291 176.117 0.114 0.000 1.161 59 I CA -0.747 60.546 61.300 -0.012 0.000 1.032 59 I CB 1.313 39.284 38.000 -0.049 0.000 1.244 59 I HN 0.446 nan 8.210 nan 0.000 0.421 60 I N 3.001 123.651 120.570 0.133 0.000 2.525 60 I HA 0.383 4.553 4.170 0.000 0.000 0.301 60 I C 0.331 176.344 176.117 -0.173 0.000 0.992 60 I CA -0.646 60.687 61.300 0.054 0.000 1.162 60 I CB 1.660 39.646 38.000 -0.023 0.000 1.332 60 I HN 0.879 nan 8.210 nan 0.000 0.458 61 E N 4.537 124.495 120.200 -0.404 0.000 2.452 61 E HA 0.127 4.478 4.350 0.000 0.000 0.261 61 E C -1.190 175.082 176.600 -0.547 0.000 0.987 61 E CA 0.412 56.249 56.400 -0.938 0.000 0.926 61 E CB 0.577 30.003 29.700 -0.456 0.000 0.934 61 E HN 0.600 nan 8.360 nan 0.000 0.452 62 S N 3.055 118.419 115.700 -0.560 0.000 2.615 62 S HA 0.275 4.745 4.470 0.000 0.000 0.269 62 S C -0.915 173.562 174.600 -0.205 0.000 1.161 62 S CA -0.961 57.068 58.200 -0.285 0.000 0.817 62 S CB 1.305 64.380 63.200 -0.208 0.000 1.131 62 S HN 0.647 nan 8.310 nan 0.000 0.467 63 R N 1.251 121.668 120.500 -0.138 0.000 2.638 63 R HA 0.063 4.403 4.340 0.000 0.000 0.268 63 R C -2.643 173.603 176.300 -0.089 0.000 1.006 63 R CA -0.576 55.463 56.100 -0.102 0.000 1.088 63 R CB -0.349 29.898 30.300 -0.088 0.000 0.950 63 R HN 0.214 nan 8.270 nan 0.000 0.419 64 P HA -0.057 nan 4.420 nan 0.000 0.264 64 P C 0.177 177.454 177.300 -0.038 0.000 1.193 64 P CA 0.043 63.124 63.100 -0.033 0.000 0.763 64 P CB 0.425 32.114 31.700 -0.018 0.000 0.810 65 I N 0.675 121.233 120.570 -0.020 0.000 3.039 65 I HA 0.061 4.232 4.170 0.000 0.000 0.270 65 I C 1.261 177.390 176.117 0.020 0.000 1.150 65 I CA 1.051 62.336 61.300 -0.024 0.000 1.448 65 I CB -1.018 36.975 38.000 -0.012 0.000 1.197 65 I HN 0.405 nan 8.210 nan 0.000 0.450 66 S N -0.263 115.462 115.700 0.042 0.000 2.790 66 S HA 0.341 4.811 4.470 0.000 0.000 0.292 66 S C 0.689 175.316 174.600 0.044 0.000 1.197 66 S CA -0.578 57.649 58.200 0.045 0.000 0.851 66 S CB 2.300 65.537 63.200 0.061 0.000 1.217 66 S HN 0.022 nan 8.310 nan 0.000 0.526 67 K N 0.274 120.698 120.400 0.040 0.000 2.063 67 K HA 0.008 4.328 4.320 0.000 0.000 0.208 67 K C 1.839 178.467 176.600 0.047 0.000 1.048 67 K CA 1.402 57.711 56.287 0.036 0.000 0.928 67 K CB -0.144 32.373 32.500 0.030 0.000 0.713 67 K HN 0.560 nan 8.250 nan 0.000 0.442 68 R N -0.317 120.217 120.500 0.058 0.000 2.344 68 R HA 0.121 4.462 4.340 0.000 0.000 0.209 68 R C -0.064 176.304 176.300 0.114 0.000 0.886 68 R CA -0.054 56.089 56.100 0.071 0.000 1.040 68 R CB 0.552 30.883 30.300 0.051 0.000 1.114 68 R HN -0.056 nan 8.270 nan 0.000 0.547 69 K N 1.840 122.308 120.400 0.113 0.000 2.262 69 K HA 0.155 4.476 4.320 0.000 0.000 0.288 69 K C 0.069 176.753 176.600 0.140 0.000 1.090 69 K CA 0.151 56.527 56.287 0.148 0.000 0.918 69 K CB 0.744 33.329 32.500 0.142 0.000 1.139 69 K HN -0.212 nan 8.250 nan 0.000 0.462 70 R N 2.204 122.837 120.500 0.222 0.000 2.668 70 R HA 0.279 4.619 4.340 0.000 0.000 0.435 70 R C -1.311 175.003 176.300 0.024 0.000 1.059 70 R CA -0.190 55.978 56.100 0.114 0.000 1.073 70 R CB 0.318 30.677 30.300 0.098 0.000 1.401 70 R HN 0.367 nan 8.270 nan 0.000 0.590 71 F N -0.642 119.335 119.950 0.045 0.000 2.596 71 F HA 0.498 5.025 4.527 0.000 0.000 0.311 71 F C 0.112 175.925 175.800 0.021 0.000 1.116 71 F CA -0.859 57.146 58.000 0.008 0.000 0.957 71 F CB 1.847 40.835 39.000 -0.020 0.000 1.250 71 F HN -0.252 nan 8.300 nan 0.000 0.444 72 R N 1.364 121.941 120.500 0.129 0.000 2.643 72 R HA 0.762 5.102 4.340 0.000 0.000 0.272 72 R C -1.256 175.087 176.300 0.072 0.000 0.995 72 R CA -1.187 54.983 56.100 0.116 0.000 1.032 72 R CB 1.938 32.278 30.300 0.067 0.000 1.126 72 R HN 0.340 nan 8.270 nan 0.000 0.505 73 V N 3.432 123.363 119.914 0.029 0.000 2.488 73 V HA 0.003 4.123 4.120 0.000 0.000 0.277 73 V C 1.126 177.175 176.094 -0.075 0.000 1.046 73 V CA -0.145 62.077 62.300 -0.130 0.000 0.986 73 V CB 1.106 32.718 31.823 -0.352 0.000 0.989 73 V HN 0.651 nan 8.190 nan 0.000 0.475 74 L N 4.608 125.771 121.223 -0.100 0.000 2.189 74 L HA 0.334 4.674 4.340 0.000 0.000 0.199 74 L C 0.956 177.844 176.870 0.031 0.000 1.074 74 L CA 1.527 56.357 54.840 -0.017 0.000 0.783 74 L CB 0.057 42.105 42.059 -0.019 0.000 0.955 74 L HN 0.995 nan 8.230 nan 0.000 0.460 75 R N -1.784 118.715 120.500 -0.002 0.000 2.765 75 R HA 0.278 4.618 4.340 0.000 0.000 0.277 75 R C -1.540 174.834 176.300 0.123 0.000 1.028 75 R CA -0.838 55.335 56.100 0.122 0.000 0.860 75 R CB 0.892 31.239 30.300 0.080 0.000 1.270 75 R HN -0.074 nan 8.270 nan 0.000 0.484 76 L N 1.114 122.492 121.223 0.258 0.000 2.464 76 L HA 0.303 4.643 4.340 0.000 0.000 0.264 76 L C -0.021 176.903 176.870 0.090 0.000 1.199 76 L CA 0.334 55.302 54.840 0.214 0.000 0.818 76 L CB 1.622 43.802 42.059 0.202 0.000 1.102 76 L HN 0.663 nan 8.230 nan 0.000 0.473 77 V N 0.794 120.746 119.914 0.063 0.000 3.229 77 V HA 0.282 4.402 4.120 0.000 0.000 0.239 77 V C -0.600 175.512 176.094 0.030 0.000 1.390 77 V CA 0.608 62.928 62.300 0.033 0.000 1.231 77 V CB 0.332 32.163 31.823 0.012 0.000 1.025 77 V HN 0.944 nan 8.190 nan 0.000 0.461 78 E N -1.806 118.415 120.200 0.036 0.000 2.389 78 E HA 0.359 4.709 4.350 0.000 0.000 0.281 78 E C -0.226 176.395 176.600 0.035 0.000 1.111 78 E CA 0.135 56.553 56.400 0.030 0.000 0.869 78 E CB 1.300 31.012 29.700 0.019 0.000 1.259 78 E HN -0.212 nan 8.360 nan 0.000 0.434 79 S N 0.874 116.591 115.700 0.029 0.000 2.338 79 S HA 0.269 4.739 4.470 0.000 0.000 0.197 79 S C 0.976 175.589 174.600 0.022 0.000 0.990 79 S CA 0.573 58.790 58.200 0.030 0.000 0.920 79 S CB -0.488 62.725 63.200 0.022 0.000 0.903 79 S HN 0.670 nan 8.310 nan 0.000 0.542 80 G N 1.707 110.517 108.800 0.016 0.000 2.307 80 G HA2 0.300 4.260 3.960 0.000 0.000 0.271 80 G HA3 0.300 4.260 3.960 0.000 0.000 0.271 80 G C -0.017 174.891 174.900 0.013 0.000 1.191 80 G CA -0.039 45.069 45.100 0.014 0.000 1.024 80 G HN 0.417 nan 8.290 nan 0.000 0.441 81 R N 3.006 123.514 120.500 0.014 0.000 2.470 81 R HA 0.036 4.376 4.340 0.000 0.000 0.354 81 R C 1.008 177.316 176.300 0.014 0.000 1.058 81 R CA -0.564 55.543 56.100 0.012 0.000 1.183 81 R CB 0.090 30.397 30.300 0.011 0.000 1.398 81 R HN 0.492 nan 8.270 nan 0.000 0.679 82 M N 0.999 120.607 119.600 0.015 0.000 2.159 82 M HA -0.139 4.341 4.480 0.000 0.000 0.263 82 M C 1.625 177.937 176.300 0.020 0.000 1.063 82 M CA 1.723 57.034 55.300 0.018 0.000 1.110 82 M CB -0.753 31.857 32.600 0.016 0.000 1.374 82 M HN 0.188 nan 8.290 nan 0.000 0.411 83 D N 0.622 121.031 120.400 0.015 0.000 2.191 83 D HA -0.233 4.407 4.640 0.000 0.000 0.195 83 D C 1.972 178.284 176.300 0.021 0.000 1.003 83 D CA 1.567 55.576 54.000 0.015 0.000 0.867 83 D CB -1.041 39.765 40.800 0.011 0.000 0.926 83 D HN 0.404 nan 8.370 nan 0.000 0.450 84 L N 0.104 121.340 121.223 0.022 0.000 2.068 84 L HA -0.059 4.281 4.340 0.000 0.000 0.204 84 L C 2.944 179.845 176.870 0.052 0.000 1.076 84 L CA 0.477 55.334 54.840 0.029 0.000 0.753 84 L CB -0.635 41.433 42.059 0.015 0.000 0.910 84 L HN -0.089 nan 8.230 nan 0.000 0.439 85 V N 0.235 120.176 119.914 0.046 0.000 2.453 85 V HA -0.261 3.859 4.120 0.000 0.000 0.252 85 V C 2.682 178.839 176.094 0.106 0.000 1.068 85 V CA 1.659 64.005 62.300 0.076 0.000 1.070 85 V CB -0.503 31.350 31.823 0.050 0.000 0.664 85 V HN 0.447 nan 8.190 nan 0.000 0.461 86 E N 0.008 120.244 120.200 0.060 0.000 2.017 86 E HA -0.175 4.175 4.350 0.000 0.000 0.193 86 E C 2.241 178.859 176.600 0.029 0.000 0.997 86 E CA 0.952 57.373 56.400 0.036 0.000 0.804 86 E CB -0.428 29.281 29.700 0.016 0.000 0.757 86 E HN 0.525 nan 8.360 nan 0.000 0.448 87 K N 0.615 121.036 120.400 0.037 0.000 2.030 87 K HA -0.244 4.076 4.320 0.000 0.000 0.222 87 K C 2.275 178.891 176.600 0.026 0.000 1.056 87 K CA 1.923 58.226 56.287 0.027 0.000 0.957 87 K CB -1.108 31.419 32.500 0.046 0.000 0.727 87 K HN 0.271 nan 8.250 nan 0.000 0.452 88 Y N 1.485 121.760 120.300 -0.043 0.000 2.274 88 Y HA -0.150 4.400 4.550 0.000 0.000 0.290 88 Y C 2.070 177.925 175.900 -0.075 0.000 1.145 88 Y CA 1.211 59.279 58.100 -0.053 0.000 1.203 88 Y CB -0.206 38.236 38.460 -0.029 0.000 0.984 88 Y HN 0.014 nan 8.280 nan 0.000 0.533 89 L N -0.477 120.691 121.223 -0.090 0.000 2.179 89 L HA -0.152 4.189 4.340 0.000 0.000 0.208 89 L C 2.100 178.842 176.870 -0.214 0.000 1.096 89 L CA 0.237 54.969 54.840 -0.180 0.000 0.779 89 L CB -0.312 41.743 42.059 -0.005 0.000 0.922 89 L HN 0.267 nan 8.230 nan 0.000 0.443 90 I N -0.291 120.185 120.570 -0.158 0.000 2.315 90 I HA -0.249 3.921 4.170 0.000 0.000 0.248 90 I C 2.584 178.549 176.117 -0.253 0.000 1.117 90 I CA 1.190 62.397 61.300 -0.155 0.000 1.404 90 I CB -1.229 36.712 38.000 -0.097 0.000 1.071 90 I HN 0.344 nan 8.210 nan 0.000 0.419 91 R N 1.282 121.592 120.500 -0.317 0.000 2.096 91 R HA -0.189 4.151 4.340 0.000 0.000 0.240 91 R C 2.480 178.283 176.300 -0.827 0.000 1.139 91 R CA 1.595 57.407 56.100 -0.479 0.000 0.952 91 R CB -0.045 30.010 30.300 -0.409 0.000 0.854 91 R HN 0.235 nan 8.270 nan 0.000 0.436 92 R N 0.347 120.420 120.500 -0.711 0.000 2.096 92 R HA -0.102 4.239 4.340 0.000 0.000 0.235 92 R C 2.278 178.359 176.300 -0.363 0.000 1.127 92 R CA 1.028 56.767 56.100 -0.601 0.000 0.968 92 R CB -0.593 29.470 30.300 -0.395 0.000 0.861 92 R HN 0.452 nan 8.270 nan 0.000 0.440 93 Q N 1.149 120.785 119.800 -0.274 0.000 1.956 93 Q HA -0.140 4.201 4.340 0.000 0.000 0.208 93 Q C 1.638 177.572 176.000 -0.109 0.000 0.998 93 Q CA 1.536 57.252 55.803 -0.145 0.000 0.855 93 Q CB -0.471 28.196 28.738 -0.119 0.000 0.928 93 Q HN 0.324 nan 8.270 nan 0.000 0.418 94 N N 0.142 118.755 118.700 -0.145 0.000 2.503 94 N HA -0.165 4.576 4.740 0.000 0.000 0.189 94 N C 1.562 177.113 175.510 0.068 0.000 1.048 94 N CA 0.844 53.860 53.050 -0.057 0.000 0.905 94 N CB -0.474 37.970 38.487 -0.071 0.000 0.951 94 N HN 0.461 nan 8.380 nan 0.000 0.446 95 Y N 0.820 121.091 120.300 -0.047 0.000 2.224 95 Y HA -0.174 4.376 4.550 0.000 0.000 0.289 95 Y C 2.641 178.523 175.900 -0.030 0.000 1.146 95 Y CA 0.380 58.456 58.100 -0.040 0.000 1.182 95 Y CB 0.034 38.464 38.460 -0.049 0.000 0.983 95 Y HN 0.137 nan 8.280 nan 0.000 0.524 96 Q N 0.979 120.858 119.800 0.131 0.000 2.077 96 Q HA -0.200 4.140 4.340 0.000 0.000 0.206 96 Q C 1.312 177.341 176.000 0.049 0.000 0.989 96 Q CA 1.941 57.782 55.803 0.064 0.000 0.853 96 Q CB -0.292 28.465 28.738 0.032 0.000 0.907 96 Q HN 0.393 nan 8.270 nan 0.000 0.418 97 S N -0.353 115.377 115.700 0.049 0.000 3.324 97 S HA 0.306 4.777 4.470 0.000 0.000 0.229 97 S C 1.029 175.655 174.600 0.043 0.000 1.417 97 S CA -0.337 57.883 58.200 0.034 0.000 1.211 97 S CB 0.017 63.229 63.200 0.021 0.000 1.157 97 S HN 0.341 nan 8.310 nan 0.000 0.491 98 L N -0.042 121.206 121.223 0.042 0.000 2.658 98 L HA 0.172 4.512 4.340 0.000 0.000 0.222 98 L C 1.151 178.022 176.870 0.003 0.000 1.033 98 L CA 0.123 54.979 54.840 0.027 0.000 0.949 98 L CB -0.612 41.467 42.059 0.034 0.000 1.698 98 L HN 0.477 nan 8.230 nan 0.000 0.498 99 S N 1.991 117.690 115.700 -0.001 0.000 2.592 99 S HA 0.225 4.695 4.470 0.000 0.000 0.256 99 S C -0.173 174.424 174.600 -0.005 0.000 1.369 99 S CA -0.307 57.886 58.200 -0.011 0.000 0.984 99 S CB 0.559 63.753 63.200 -0.011 0.000 0.919 99 S HN 0.273 nan 8.310 nan 0.000 0.576 100 K N 0.000 120.395 120.400 -0.008 0.000 2.780 100 K HA 0.000 4.320 4.320 0.000 0.000 0.191 100 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 100 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543